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 2xwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCXXXXXX XXXXXXXXXX XXXXXMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPX DATA SEQUENCE XXGRKPARLI 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 K 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 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 M N 3.495 123.060 119.600 -0.059 0.000 2.157 2 M HA 0.298 4.776 4.480 -0.003 0.000 0.354 2 M C 1.736 177.950 176.300 -0.142 0.000 1.170 2 M CA -0.172 55.087 55.300 -0.069 0.000 1.060 2 M CB 1.067 33.644 32.600 -0.039 0.000 1.615 2 M HN 0.968 nan 8.290 nan 0.000 0.460 3 S N 4.540 120.111 115.700 -0.216 0.000 2.359 3 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 3 S C 0.363 174.733 174.600 -0.383 0.000 1.035 3 S CA 1.257 59.254 58.200 -0.338 0.000 1.018 3 S CB 0.072 62.942 63.200 -0.550 0.000 0.876 3 S HN 0.635 nan 8.310 nan 0.000 0.448 4 Y N -0.573 119.550 120.300 -0.295 0.000 2.705 4 Y HA 0.636 5.185 4.550 -0.003 0.000 0.332 4 Y C -0.122 175.498 175.900 -0.466 0.000 1.157 4 Y CA -0.886 56.942 58.100 -0.454 0.000 1.091 4 Y CB 1.995 40.027 38.460 -0.714 0.000 1.301 4 Y HN 0.008 nan 8.280 nan 0.000 0.488 5 T N 0.843 115.097 114.554 -0.501 0.000 2.956 5 T HA 0.303 4.651 4.350 -0.003 0.000 0.312 5 T C -1.715 172.637 174.700 -0.580 0.000 1.151 5 T CA -0.873 61.020 62.100 -0.345 0.000 1.024 5 T CB 1.107 69.897 68.868 -0.131 0.000 1.140 5 T HN 0.378 nan 8.240 nan 0.000 0.473 6 W N 1.554 122.905 121.300 0.085 0.000 2.706 6 W HA 0.351 5.010 4.660 -0.001 0.000 0.346 6 W C 1.079 177.628 176.519 0.050 0.000 1.071 6 W CA -0.884 56.500 57.345 0.065 0.000 1.206 6 W CB 1.697 31.181 29.460 0.040 0.000 1.413 6 W HN 0.838 nan 8.180 nan 0.000 0.542 7 T N -2.534 112.175 114.554 0.257 0.000 3.060 7 T HA 0.278 4.626 4.350 -0.003 0.000 0.249 7 T C 1.197 175.985 174.700 0.146 0.000 1.079 7 T CA 0.755 62.948 62.100 0.154 0.000 1.013 7 T CB 0.488 69.419 68.868 0.106 0.000 0.975 7 T HN 0.888 nan 8.240 nan 0.000 0.518 8 G N 1.255 110.169 108.800 0.189 0.000 2.231 8 G HA2 0.013 3.971 3.960 -0.003 0.000 0.206 8 G HA3 0.013 3.971 3.960 -0.003 0.000 0.206 8 G C 0.363 175.315 174.900 0.086 0.000 0.996 8 G CA -0.261 44.907 45.100 0.112 0.000 0.645 8 G HN 1.084 nan 8.290 nan 0.000 0.498 9 A N 0.246 123.137 122.820 0.117 0.000 2.520 9 A HA 0.723 5.041 4.320 -0.003 0.000 0.245 9 A C 0.908 178.534 177.584 0.070 0.000 1.072 9 A CA 0.819 52.910 52.037 0.089 0.000 0.761 9 A CB -0.050 19.010 19.000 0.100 0.000 1.004 9 A HN 2.125 nan 8.150 nan 0.000 0.499 10 L N 3.983 125.226 121.223 0.033 0.000 2.361 10 L HA 0.501 4.839 4.340 -0.003 0.000 0.278 10 L C 0.515 177.397 176.870 0.020 0.000 1.113 10 L CA -0.313 54.531 54.840 0.007 0.000 0.849 10 L CB -0.733 41.326 42.059 0.000 0.000 1.155 10 L HN 0.699 nan 8.230 nan 0.000 0.452 11 I N 4.283 124.860 120.570 0.011 0.000 2.671 11 I HA 0.143 4.311 4.170 -0.003 0.000 0.285 11 I C 1.330 177.458 176.117 0.019 0.000 1.148 11 I CA 0.469 61.783 61.300 0.024 0.000 1.386 11 I CB 0.227 38.237 38.000 0.016 0.000 1.406 11 I HN 0.906 nan 8.210 nan 0.000 0.540 12 T N 6.021 120.590 114.554 0.025 0.000 2.912 12 T HA 0.611 4.959 4.350 -0.003 0.000 0.280 12 T C -2.284 172.437 174.700 0.035 0.000 0.989 12 T CA -1.643 60.473 62.100 0.026 0.000 0.995 12 T CB 1.924 70.806 68.868 0.024 0.000 1.077 12 T HN 0.331 nan 8.240 nan 0.000 0.531 13 P HA 0.621 nan 4.420 nan 0.000 0.284 13 P C -0.538 176.792 177.300 0.050 0.000 1.292 13 P CA -0.474 62.655 63.100 0.047 0.000 0.800 13 P CB 0.505 32.233 31.700 0.046 0.000 1.188 37 V N 1.219 121.290 119.914 0.262 0.000 2.686 37 V HA 0.740 4.858 4.120 -0.003 0.000 0.295 37 V C -1.156 175.260 176.094 0.537 0.000 1.057 37 V CA -0.311 62.212 62.300 0.371 0.000 1.012 37 V CB 0.699 32.747 31.823 0.375 0.000 1.006 37 V HN 0.754 nan 8.190 nan 0.000 0.477 38 Y N 1.863 122.322 120.300 0.264 0.000 2.376 38 Y HA 0.817 5.367 4.550 0.000 0.000 0.321 38 Y C -0.356 175.561 175.900 0.028 0.000 1.189 38 Y CA -1.088 57.177 58.100 0.274 0.000 1.069 38 Y CB 0.481 39.062 38.460 0.201 0.000 1.292 38 Y HN 1.111 nan 8.280 nan 0.000 0.430 39 A N 2.760 125.453 122.820 -0.212 0.000 2.425 39 A HA 0.556 4.874 4.320 -0.003 0.000 0.242 39 A C 0.515 177.998 177.584 -0.168 0.000 1.077 39 A CA 0.220 51.970 52.037 -0.479 0.000 0.781 39 A CB -0.217 18.531 19.000 -0.419 0.000 1.020 39 A HN 1.125 nan 8.150 nan 0.000 0.494 40 T N -1.070 113.365 114.554 -0.198 0.000 2.909 40 T HA 0.675 5.023 4.350 -0.003 0.000 0.289 40 T C 0.186 174.909 174.700 0.037 0.000 1.005 40 T CA 0.246 62.345 62.100 -0.002 0.000 1.084 40 T CB 1.175 70.058 68.868 0.024 0.000 0.975 40 T HN 1.305 nan 8.240 nan 0.000 0.509 41 T N 0.012 114.619 114.554 0.088 0.000 2.907 41 T HA 0.595 4.943 4.350 -0.003 0.000 0.290 41 T C 1.355 176.091 174.700 0.061 0.000 1.066 41 T CA -0.656 61.490 62.100 0.078 0.000 1.012 41 T CB 0.904 69.831 68.868 0.099 0.000 1.184 41 T HN 0.480 nan 8.240 nan 0.000 0.522 42 S N 0.202 115.932 115.700 0.050 0.000 2.400 42 S HA -0.129 4.339 4.470 -0.003 0.000 0.232 42 S C 2.065 176.679 174.600 0.023 0.000 1.025 42 S CA 1.031 59.252 58.200 0.035 0.000 0.993 42 S CB -0.209 63.011 63.200 0.034 0.000 0.808 42 S HN 0.679 nan 8.310 nan 0.000 0.478 43 R N 1.447 121.967 120.500 0.033 0.000 2.200 43 R HA -0.102 4.236 4.340 -0.003 0.000 0.234 43 R C 1.971 178.281 176.300 0.016 0.000 1.127 43 R CA 1.494 57.608 56.100 0.024 0.000 0.989 43 R CB -0.319 30.003 30.300 0.037 0.000 0.869 43 R HN 0.612 nan 8.270 nan 0.000 0.459 44 S N -1.336 114.382 115.700 0.030 0.000 2.528 44 S HA 0.116 4.584 4.470 -0.003 0.000 0.219 44 S C 1.870 176.465 174.600 -0.009 0.000 0.985 44 S CA 0.358 58.574 58.200 0.026 0.000 0.914 44 S CB 0.604 63.845 63.200 0.070 0.000 0.776 44 S HN 0.323 nan 8.310 nan 0.000 0.526 45 A N 1.968 124.774 122.820 -0.025 0.000 2.070 45 A HA 0.231 4.549 4.320 -0.003 0.000 0.220 45 A C 2.219 179.717 177.584 -0.142 0.000 1.159 45 A CA 1.302 53.300 52.037 -0.064 0.000 0.656 45 A CB -1.593 17.374 19.000 -0.054 0.000 0.800 45 A HN 0.604 nan 8.150 nan 0.000 0.453 46 G N 0.337 109.055 108.800 -0.137 0.000 2.491 46 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 46 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 46 G C 1.530 176.317 174.900 -0.188 0.000 1.180 46 G CA 1.235 46.221 45.100 -0.190 0.000 0.774 46 G HN 0.456 nan 8.290 nan 0.000 0.562 47 L N -0.317 120.841 121.223 -0.109 0.000 1.994 47 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 47 L C 2.859 179.685 176.870 -0.074 0.000 1.071 47 L CA 1.376 56.170 54.840 -0.077 0.000 0.745 47 L CB -0.473 41.563 42.059 -0.038 0.000 0.892 47 L HN 0.138 nan 8.230 nan 0.000 0.431 48 R N 0.336 120.799 120.500 -0.061 0.000 2.140 48 R HA -0.256 4.082 4.340 -0.003 0.000 0.250 48 R C 2.272 178.521 176.300 -0.085 0.000 1.150 48 R CA 1.895 57.971 56.100 -0.041 0.000 0.966 48 R CB -0.376 29.908 30.300 -0.026 0.000 0.869 48 R HN 0.442 nan 8.270 nan 0.000 0.445 49 Q N -0.928 118.733 119.800 -0.232 0.000 2.050 49 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 49 Q C 2.484 178.326 176.000 -0.263 0.000 0.980 49 Q CA 2.305 57.819 55.803 -0.481 0.000 0.840 49 Q CB -0.242 27.859 28.738 -1.062 0.000 0.898 49 Q HN 0.535 nan 8.270 nan 0.000 0.424 50 K N 1.820 122.113 120.400 -0.179 0.000 2.147 50 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 50 K C 1.710 178.364 176.600 0.091 0.000 1.049 50 K CA 1.617 57.891 56.287 -0.021 0.000 0.936 50 K CB -0.462 32.017 32.500 -0.035 0.000 0.722 50 K HN 0.137 nan 8.250 nan 0.000 0.446 51 K N 0.427 120.871 120.400 0.074 0.000 2.057 51 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 51 K C 1.988 178.757 176.600 0.282 0.000 1.050 51 K CA 1.523 57.889 56.287 0.132 0.000 0.935 51 K CB -0.175 32.373 32.500 0.080 0.000 0.715 51 K HN 0.348 nan 8.250 nan 0.000 0.439 52 V N -0.884 119.191 119.914 0.269 0.000 3.623 52 V HA 0.087 4.205 4.120 -0.003 0.000 0.271 52 V C 0.093 176.360 176.094 0.290 0.000 1.248 52 V CA 0.122 62.636 62.300 0.357 0.000 1.156 52 V CB -0.100 31.820 31.823 0.162 0.000 0.870 52 V HN 0.006 nan 8.190 nan 0.000 0.453 53 T N 3.936 118.715 114.554 0.376 0.000 2.749 53 T HA 0.742 5.090 4.350 -0.003 0.000 0.287 53 T C -0.724 174.183 174.700 0.344 0.000 0.970 53 T CA -0.075 62.199 62.100 0.291 0.000 0.980 53 T CB 0.642 69.794 68.868 0.475 0.000 0.924 53 T HN 0.627 nan 8.240 nan 0.000 0.456 54 F N -0.504 119.546 119.950 0.166 0.000 2.773 54 F HA 0.653 5.178 4.527 -0.004 0.000 0.314 54 F C -1.185 174.662 175.800 0.078 0.000 1.160 54 F CA -1.648 56.416 58.000 0.107 0.000 0.920 54 F CB 0.704 39.759 39.000 0.090 0.000 1.323 54 F HN 0.286 nan 8.300 nan 0.000 0.457 55 D N 0.400 120.961 120.400 0.269 0.000 2.264 55 D HA 0.534 5.172 4.640 -0.003 0.000 0.249 55 D C -0.943 175.488 176.300 0.219 0.000 1.070 55 D CA -0.131 53.958 54.000 0.148 0.000 0.912 55 D CB 0.937 41.804 40.800 0.111 0.000 1.193 55 D HN 0.542 nan 8.370 nan 0.000 0.427 56 R N 2.018 122.588 120.500 0.117 0.000 2.295 56 R HA 0.504 4.842 4.340 -0.003 0.000 0.324 56 R C -1.020 175.327 176.300 0.078 0.000 0.968 56 R CA -0.795 55.386 56.100 0.134 0.000 0.837 56 R CB 1.122 31.468 30.300 0.077 0.000 1.133 56 R HN 0.362 nan 8.270 nan 0.000 0.450 57 L N 2.471 123.743 121.223 0.081 0.000 2.282 57 L HA 0.455 4.793 4.340 -0.003 0.000 0.288 57 L C -0.895 175.995 176.870 0.032 0.000 1.033 57 L CA 0.118 54.983 54.840 0.042 0.000 0.807 57 L CB 1.147 43.226 42.059 0.035 0.000 1.209 57 L HN 0.670 nan 8.230 nan 0.000 0.423 58 Q N 4.018 123.824 119.800 0.011 0.000 2.271 58 Q HA 0.694 5.032 4.340 -0.003 0.000 0.268 58 Q C -2.201 173.787 176.000 -0.019 0.000 1.021 58 Q CA -0.708 55.097 55.803 0.002 0.000 0.802 58 Q CB 2.150 30.882 28.738 -0.011 0.000 1.282 58 Q HN 0.496 nan 8.270 nan 0.000 0.431 59 V N 5.228 125.138 119.914 -0.007 0.000 2.524 59 V HA 0.436 4.554 4.120 -0.003 0.000 0.297 59 V C -0.553 175.555 176.094 0.025 0.000 1.035 59 V CA -0.640 61.651 62.300 -0.014 0.000 0.867 59 V CB 1.333 33.148 31.823 -0.014 0.000 1.004 59 V HN 0.765 nan 8.190 nan 0.000 0.426 60 L N 4.399 125.592 121.223 -0.051 0.000 2.360 60 L HA 0.806 5.144 4.340 -0.003 0.000 0.271 60 L C -0.200 176.699 176.870 0.049 0.000 1.057 60 L CA -0.483 54.312 54.840 -0.076 0.000 0.803 60 L CB 1.553 43.363 42.059 -0.415 0.000 1.207 60 L HN 0.775 nan 8.230 nan 0.000 0.445 61 D N -1.658 118.838 120.400 0.160 0.000 2.687 61 D HA 0.183 4.821 4.640 -0.003 0.000 0.264 61 D C 0.019 176.380 176.300 0.101 0.000 1.091 61 D CA -0.682 53.390 54.000 0.120 0.000 1.123 61 D CB 0.601 41.490 40.800 0.148 0.000 1.407 61 D HN 0.312 nan 8.370 nan 0.000 0.591 62 D N -1.207 119.182 120.400 -0.018 0.000 2.309 62 D HA -0.133 4.505 4.640 -0.003 0.000 0.212 62 D C 1.458 177.725 176.300 -0.055 0.000 0.968 62 D CA 0.996 54.956 54.000 -0.067 0.000 0.882 62 D CB 0.003 40.718 40.800 -0.142 0.000 0.918 62 D HN 0.388 nan 8.370 nan 0.000 0.503 63 H N -0.508 118.622 119.070 0.101 0.000 2.333 63 H HA -0.116 4.438 4.556 -0.003 0.000 0.302 63 H C 1.969 177.332 175.328 0.059 0.000 1.075 63 H CA 0.807 56.909 56.048 0.089 0.000 1.348 63 H CB -0.714 29.130 29.762 0.136 0.000 1.393 63 H HN 0.269 nan 8.280 nan 0.000 0.509 64 Y N 2.101 122.431 120.300 0.051 0.000 2.128 64 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 64 Y C 2.728 178.568 175.900 -0.101 0.000 1.154 64 Y CA 1.621 59.620 58.100 -0.169 0.000 1.149 64 Y CB -0.080 38.169 38.460 -0.352 0.000 0.976 64 Y HN -0.041 nan 8.280 nan 0.000 0.505 65 R N -0.035 120.554 120.500 0.148 0.000 2.081 65 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 65 R C 1.817 178.098 176.300 -0.031 0.000 1.131 65 R CA 1.642 57.776 56.100 0.057 0.000 0.960 65 R CB -0.338 30.007 30.300 0.075 0.000 0.856 65 R HN 0.391 nan 8.270 nan 0.000 0.436 66 D N -0.046 120.348 120.400 -0.010 0.000 2.097 66 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 66 D C 2.014 178.288 176.300 -0.043 0.000 0.984 66 D CA 0.974 54.967 54.000 -0.012 0.000 0.826 66 D CB -0.344 40.469 40.800 0.021 0.000 0.973 66 D HN -0.047 nan 8.370 nan 0.000 0.460 67 V N 1.384 121.252 119.914 -0.076 0.000 2.231 67 V HA -0.274 3.844 4.120 -0.003 0.000 0.250 67 V C 2.573 178.582 176.094 -0.143 0.000 1.058 67 V CA 1.637 63.863 62.300 -0.123 0.000 1.022 67 V CB -0.676 31.020 31.823 -0.212 0.000 0.640 67 V HN 0.169 nan 8.190 nan 0.000 0.445 68 L N 0.129 121.212 121.223 -0.235 0.000 2.043 68 L HA -0.233 4.105 4.340 -0.003 0.000 0.212 68 L C 2.357 179.167 176.870 -0.101 0.000 1.075 68 L CA 2.114 56.825 54.840 -0.215 0.000 0.752 68 L CB -0.813 41.085 42.059 -0.268 0.000 0.891 68 L HN 0.232 nan 8.230 nan 0.000 0.432 69 K N -0.515 119.843 120.400 -0.070 0.000 2.097 69 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 69 K C 1.980 178.566 176.600 -0.024 0.000 1.049 69 K CA 1.912 58.178 56.287 -0.036 0.000 0.933 69 K CB -0.111 32.376 32.500 -0.023 0.000 0.717 69 K HN 0.521 nan 8.250 nan 0.000 0.442 70 E N 0.051 120.239 120.200 -0.020 0.000 2.152 70 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 70 E C 1.880 178.485 176.600 0.008 0.000 0.983 70 E CA 1.033 57.433 56.400 0.000 0.000 0.818 70 E CB 0.031 29.738 29.700 0.012 0.000 0.758 70 E HN 0.303 nan 8.360 nan 0.000 0.467 71 M N 0.306 119.908 119.600 0.004 0.000 2.254 71 M HA -0.093 4.385 4.480 -0.003 0.000 0.265 71 M C 2.030 178.321 176.300 -0.014 0.000 1.066 71 M CA 1.196 56.502 55.300 0.010 0.000 1.123 71 M CB -0.005 32.605 32.600 0.018 0.000 1.388 71 M HN -0.068 nan 8.290 nan 0.000 0.425 72 K N 0.539 120.926 120.400 -0.022 0.000 2.076 72 K HA 0.030 4.347 4.320 -0.003 0.000 0.204 72 K C 2.215 178.808 176.600 -0.012 0.000 1.051 72 K CA 1.123 57.398 56.287 -0.020 0.000 0.949 72 K CB -0.168 32.318 32.500 -0.023 0.000 0.726 72 K HN 0.242 nan 8.250 nan 0.000 0.443 73 A N 2.099 124.913 122.820 -0.010 0.000 1.873 73 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 73 A C 1.927 179.506 177.584 -0.008 0.000 1.193 73 A CA 1.920 53.953 52.037 -0.006 0.000 0.629 73 A CB -0.410 18.588 19.000 -0.003 0.000 0.826 73 A HN 0.211 nan 8.150 nan 0.000 0.447 74 K N -0.528 119.866 120.400 -0.010 0.000 2.057 74 K HA 0.037 4.355 4.320 -0.003 0.000 0.206 74 K C 2.211 178.797 176.600 -0.024 0.000 1.050 74 K CA 1.020 57.296 56.287 -0.018 0.000 0.935 74 K CB -0.329 32.158 32.500 -0.022 0.000 0.715 74 K HN 0.435 nan 8.250 nan 0.000 0.439 75 A N 0.947 123.754 122.820 -0.020 0.000 2.076 75 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 75 A C 1.913 179.494 177.584 -0.005 0.000 1.160 75 A CA 1.637 53.667 52.037 -0.012 0.000 0.653 75 A CB -0.393 18.608 19.000 0.003 0.000 0.801 75 A HN 0.173 nan 8.150 nan 0.000 0.455 76 S N -0.517 115.180 115.700 -0.006 0.000 2.522 76 S HA -0.053 4.415 4.470 -0.003 0.000 0.227 76 S C 1.778 176.375 174.600 -0.006 0.000 0.986 76 S CA 1.261 59.460 58.200 -0.002 0.000 0.929 76 S CB -0.287 62.912 63.200 -0.002 0.000 0.769 76 S HN 0.892 nan 8.310 nan 0.000 0.529 77 T N -0.929 113.618 114.554 -0.012 0.000 3.107 77 T HA 0.228 4.576 4.350 -0.003 0.000 0.249 77 T C 0.373 175.062 174.700 -0.018 0.000 1.096 77 T CA -0.132 61.959 62.100 -0.014 0.000 1.012 77 T CB -0.173 68.685 68.868 -0.017 0.000 0.977 77 T HN 0.024 nan 8.240 nan 0.000 0.527 78 V N 2.049 121.951 119.914 -0.019 0.000 2.364 78 V HA 0.421 4.539 4.120 -0.003 0.000 0.272 78 V C 0.064 176.149 176.094 -0.015 0.000 1.036 78 V CA -1.089 61.196 62.300 -0.024 0.000 0.880 78 V CB 1.139 32.943 31.823 -0.032 0.000 0.991 78 V HN 0.355 nan 8.190 nan 0.000 0.460 79 K N 3.911 124.302 120.400 -0.016 0.000 2.156 79 K HA 0.769 5.087 4.320 -0.003 0.000 0.271 79 K C -0.341 176.250 176.600 -0.015 0.000 0.995 79 K CA -0.214 56.067 56.287 -0.010 0.000 0.890 79 K CB 1.334 33.830 32.500 -0.008 0.000 1.073 79 K HN 0.827 nan 8.250 nan 0.000 0.454 80 A N 3.522 126.337 122.820 -0.009 0.000 2.423 80 A HA 0.590 4.908 4.320 -0.003 0.000 0.304 80 A C -1.464 176.120 177.584 -0.000 0.000 1.104 80 A CA -0.943 51.087 52.037 -0.012 0.000 0.757 80 A CB 1.141 20.126 19.000 -0.024 0.000 1.313 80 A HN 0.839 nan 8.150 nan 0.000 0.423 81 K N 1.026 121.427 120.400 0.001 0.000 2.340 81 K HA 0.796 5.114 4.320 -0.003 0.000 0.244 81 K C -1.231 175.371 176.600 0.003 0.000 0.973 81 K CA -0.728 55.560 56.287 0.002 0.000 0.828 81 K CB 1.308 33.803 32.500 -0.008 0.000 1.226 81 K HN 0.511 nan 8.250 nan 0.000 0.437 82 L N 1.792 123.013 121.223 -0.004 0.000 2.452 82 L HA 0.163 4.500 4.340 -0.003 0.000 0.267 82 L C -0.259 176.564 176.870 -0.078 0.000 1.188 82 L CA -0.865 53.955 54.840 -0.033 0.000 0.821 82 L CB 0.274 42.300 42.059 -0.054 0.000 1.102 82 L HN 0.494 nan 8.230 nan 0.000 0.470 83 L N 1.598 122.751 121.223 -0.116 0.000 2.334 83 L HA 0.259 4.597 4.340 -0.003 0.000 0.277 83 L C 0.528 177.256 176.870 -0.238 0.000 1.075 83 L CA 0.334 55.079 54.840 -0.158 0.000 0.804 83 L CB 1.552 43.509 42.059 -0.170 0.000 1.174 83 L HN 0.731 nan 8.230 nan 0.000 0.438 84 S N 1.489 117.062 115.700 -0.211 0.000 2.596 84 S HA 0.164 4.632 4.470 -0.003 0.000 0.260 84 S C 1.342 175.768 174.600 -0.289 0.000 1.336 84 S CA -0.658 57.399 58.200 -0.239 0.000 0.993 84 S CB 0.697 63.800 63.200 -0.161 0.000 0.923 84 S HN 0.332 nan 8.310 nan 0.000 0.567 85 V N 1.719 121.431 119.914 -0.336 0.000 2.324 85 V HA -0.190 3.928 4.120 -0.003 0.000 0.250 85 V C 2.650 178.595 176.094 -0.247 0.000 1.060 85 V CA 2.491 64.569 62.300 -0.370 0.000 1.042 85 V CB -1.393 30.118 31.823 -0.520 0.000 0.650 85 V HN 0.874 nan 8.190 nan 0.000 0.450 86 E N 0.082 120.170 120.200 -0.186 0.000 2.058 86 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 86 E C 2.192 178.698 176.600 -0.156 0.000 0.997 86 E CA 1.581 57.895 56.400 -0.144 0.000 0.801 86 E CB -0.291 29.344 29.700 -0.109 0.000 0.746 86 E HN 0.673 nan 8.360 nan 0.000 0.450 87 E N 0.149 120.245 120.200 -0.174 0.000 2.031 87 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 87 E C 2.085 178.545 176.600 -0.233 0.000 0.994 87 E CA 1.073 57.355 56.400 -0.195 0.000 0.800 87 E CB -0.209 29.372 29.700 -0.198 0.000 0.752 87 E HN 0.288 nan 8.360 nan 0.000 0.447 88 A N 0.712 123.393 122.820 -0.233 0.000 1.902 88 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 88 A C 2.442 179.924 177.584 -0.170 0.000 1.181 88 A CA 1.299 53.206 52.037 -0.217 0.000 0.623 88 A CB -0.944 17.941 19.000 -0.192 0.000 0.818 88 A HN 0.388 nan 8.150 nan 0.000 0.443 89 C N -0.495 118.710 119.300 -0.157 0.000 2.413 89 C HA -0.108 4.350 4.460 -0.003 0.000 0.276 89 C C 2.610 177.531 174.990 -0.115 0.000 1.248 89 C CA 1.427 60.373 59.018 -0.121 0.000 1.742 89 C CB -0.977 26.689 27.740 -0.122 0.000 2.017 89 C HN 0.574 nan 8.230 nan 0.000 0.481 90 K N 0.046 120.364 120.400 -0.136 0.000 2.432 90 K HA 0.089 4.407 4.320 -0.003 0.000 0.196 90 K C 1.075 177.588 176.600 -0.145 0.000 1.038 90 K CA 0.750 56.959 56.287 -0.129 0.000 0.986 90 K CB -0.018 32.407 32.500 -0.126 0.000 0.782 90 K HN 0.527 nan 8.250 nan 0.000 0.485 91 L N 0.330 121.446 121.223 -0.178 0.000 2.808 91 L HA 0.105 4.443 4.340 -0.003 0.000 0.246 91 L C 0.290 177.084 176.870 -0.126 0.000 1.153 91 L CA -0.166 54.557 54.840 -0.194 0.000 0.956 91 L CB 0.805 42.644 42.059 -0.367 0.000 1.270 91 L HN -0.139 nan 8.230 nan 0.000 0.528 92 T N 3.387 117.880 114.554 -0.101 0.000 2.888 92 T HA 0.153 4.501 4.350 -0.003 0.000 0.301 92 T C -2.170 172.482 174.700 -0.079 0.000 1.001 92 T CA -0.716 61.346 62.100 -0.064 0.000 1.147 92 T CB 0.658 69.501 68.868 -0.042 0.000 0.931 92 T HN -0.006 nan 8.240 nan 0.000 0.541 93 P HA 0.181 nan 4.420 nan 0.000 0.275 93 P C -1.954 175.260 177.300 -0.143 0.000 1.228 93 P CA -1.621 61.417 63.100 -0.104 0.000 0.786 93 P CB 0.592 32.248 31.700 -0.073 0.000 0.927 94 P HA -0.161 nan 4.420 nan 0.000 0.214 94 P C 0.840 177.917 177.300 -0.372 0.000 1.162 94 P CA 1.844 64.715 63.100 -0.382 0.000 0.879 94 P CB -0.231 31.083 31.700 -0.644 0.000 0.786 95 H N -0.142 118.907 119.070 -0.035 0.000 2.567 95 H HA 0.224 4.779 4.556 -0.003 0.000 0.294 95 H C 0.956 176.253 175.328 -0.051 0.000 1.050 95 H CA -0.035 55.993 56.048 -0.033 0.000 1.168 95 H CB -0.532 29.215 29.762 -0.026 0.000 1.422 95 H HN 0.212 nan 8.280 nan 0.000 0.562 96 S N 0.694 116.383 115.700 -0.017 0.000 2.593 96 S HA 0.397 4.865 4.470 -0.003 0.000 0.269 96 S C 0.714 175.271 174.600 -0.071 0.000 1.334 96 S CA -0.485 57.676 58.200 -0.065 0.000 1.015 96 S CB 1.399 64.552 63.200 -0.078 0.000 0.912 96 S HN 0.380 nan 8.310 nan 0.000 0.541 97 A N 2.430 125.160 122.820 -0.149 0.000 2.524 97 A HA 0.391 4.709 4.320 -0.003 0.000 0.250 97 A C 0.660 178.210 177.584 -0.055 0.000 1.078 97 A CA -0.448 51.518 52.037 -0.119 0.000 0.761 97 A CB -0.513 18.349 19.000 -0.229 0.000 1.012 97 A HN 1.004 nan 8.150 nan 0.000 0.500 98 K N 2.139 122.521 120.400 -0.029 0.000 2.229 98 K HA 0.304 4.622 4.320 -0.003 0.000 0.250 98 K C 0.284 176.837 176.600 -0.079 0.000 1.016 98 K CA 0.463 56.721 56.287 -0.047 0.000 0.866 98 K CB 0.048 32.526 32.500 -0.037 0.000 1.028 98 K HN 0.729 nan 8.250 nan 0.000 0.514 99 S N -0.923 114.654 115.700 -0.205 0.000 2.638 99 S HA 0.303 4.771 4.470 -0.003 0.000 0.298 99 S C 0.053 174.516 174.600 -0.229 0.000 1.111 99 S CA -1.056 57.010 58.200 -0.224 0.000 1.027 99 S CB 1.407 64.286 63.200 -0.535 0.000 1.064 99 S HN 0.576 nan 8.310 nan 0.000 0.525 100 K N 0.204 120.471 120.400 -0.221 0.000 2.643 100 K HA 0.097 4.415 4.320 -0.003 0.000 0.193 100 K C -0.855 175.199 176.600 -0.910 0.000 1.027 100 K CA 0.669 56.639 56.287 -0.530 0.000 1.033 100 K CB -0.567 31.536 32.500 -0.662 0.000 0.827 100 K HN 0.629 nan 8.250 nan 0.000 0.500 101 F N -0.287 119.490 119.950 -0.289 0.000 2.677 101 F HA 0.241 4.766 4.527 -0.003 0.000 0.388 101 F C 0.953 176.659 175.800 -0.157 0.000 1.400 101 F CA -0.667 57.179 58.000 -0.257 0.000 1.162 101 F CB 1.095 39.831 39.000 -0.440 0.000 1.135 101 F HN 0.076 nan 8.300 nan 0.000 0.516 102 G N 0.679 109.450 108.800 -0.049 0.000 2.153 102 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.252 102 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.252 102 G C -0.280 174.696 174.900 0.128 0.000 0.994 102 G CA 0.609 45.730 45.100 0.036 0.000 0.698 102 G HN 0.607 nan 8.290 nan 0.000 0.521 103 Y N -1.434 118.899 120.300 0.055 0.000 2.462 103 Y HA 0.768 5.316 4.550 -0.003 0.000 0.346 103 Y C 0.627 176.555 175.900 0.048 0.000 0.976 103 Y CA -1.522 56.608 58.100 0.051 0.000 1.044 103 Y CB 0.857 39.353 38.460 0.060 0.000 1.230 103 Y HN 0.400 nan 8.280 nan 0.000 0.455 104 G N 0.550 109.461 108.800 0.185 0.000 2.621 104 G HA2 0.414 4.372 3.960 -0.003 0.000 0.271 104 G HA3 0.414 4.372 3.960 -0.003 0.000 0.271 104 G C 0.505 175.494 174.900 0.149 0.000 1.236 104 G CA -0.567 44.596 45.100 0.105 0.000 0.958 104 G HN 1.145 nan 8.290 nan 0.000 0.512 105 A N -0.765 122.101 122.820 0.075 0.000 2.067 105 A HA 0.079 4.397 4.320 -0.003 0.000 0.217 105 A C 2.142 179.742 177.584 0.027 0.000 1.156 105 A CA 1.651 53.722 52.037 0.057 0.000 0.683 105 A CB -0.302 18.699 19.000 0.001 0.000 0.808 105 A HN 0.618 nan 8.150 nan 0.000 0.455 106 K N 0.224 120.637 120.400 0.022 0.000 2.026 106 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 106 K C 1.140 177.752 176.600 0.021 0.000 1.048 106 K CA 1.837 58.127 56.287 0.005 0.000 0.929 106 K CB -0.307 32.202 32.500 0.014 0.000 0.713 106 K HN 0.367 nan 8.250 nan 0.000 0.439 107 D N 0.647 121.083 120.400 0.060 0.000 2.123 107 D HA -0.154 4.484 4.640 -0.003 0.000 0.196 107 D C 2.064 178.374 176.300 0.016 0.000 0.992 107 D CA 1.079 55.113 54.000 0.057 0.000 0.833 107 D CB -0.354 40.522 40.800 0.127 0.000 0.954 107 D HN 0.063 nan 8.370 nan 0.000 0.455 108 V N 0.951 120.898 119.914 0.055 0.000 2.255 108 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 108 V C 2.521 178.593 176.094 -0.036 0.000 1.051 108 V CA 1.723 64.024 62.300 0.002 0.000 1.018 108 V CB -0.414 31.453 31.823 0.074 0.000 0.641 108 V HN 0.113 nan 8.190 nan 0.000 0.445 109 R N -0.026 120.456 120.500 -0.030 0.000 2.152 109 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 109 R C 1.490 177.758 176.300 -0.053 0.000 1.117 109 R CA 1.558 57.626 56.100 -0.054 0.000 0.981 109 R CB -0.219 30.044 30.300 -0.062 0.000 0.870 109 R HN 0.575 nan 8.270 nan 0.000 0.451 110 N N -0.082 118.594 118.700 -0.040 0.000 2.235 110 N HA 0.184 4.922 4.740 -0.003 0.000 0.209 110 N C -0.657 174.827 175.510 -0.043 0.000 1.122 110 N CA 0.012 53.040 53.050 -0.037 0.000 0.845 110 N CB 0.531 39.004 38.487 -0.024 0.000 1.004 110 N HN 0.009 nan 8.380 nan 0.000 0.499 111 L N 0.341 121.530 121.223 -0.056 0.000 3.548 111 L HA -0.232 4.106 4.340 -0.003 0.000 0.443 111 L C 0.000 176.833 176.870 -0.063 0.000 1.286 111 L CA -0.134 54.665 54.840 -0.067 0.000 0.863 111 L CB -2.620 39.402 42.059 -0.061 0.000 1.734 111 L HN 0.267 nan 8.230 nan 0.000 0.873 112 S N -0.780 114.880 115.700 -0.067 0.000 2.568 112 S HA 0.283 4.751 4.470 -0.003 0.000 0.282 112 S C 1.496 176.047 174.600 -0.081 0.000 1.338 112 S CA -0.021 58.144 58.200 -0.058 0.000 1.045 112 S CB 1.753 64.927 63.200 -0.043 0.000 0.873 112 S HN 0.525 nan 8.310 nan 0.000 0.516 113 S N 2.822 118.491 115.700 -0.051 0.000 2.419 113 S HA -0.131 4.336 4.470 -0.003 0.000 0.233 113 S C 1.639 176.203 174.600 -0.059 0.000 1.016 113 S CA 0.961 59.135 58.200 -0.044 0.000 0.974 113 S CB -0.460 62.727 63.200 -0.021 0.000 0.786 113 S HN 0.825 nan 8.310 nan 0.000 0.492 114 K N 1.412 121.770 120.400 -0.071 0.000 2.031 114 K HA 0.099 4.417 4.320 -0.003 0.000 0.205 114 K C 2.454 178.875 176.600 -0.297 0.000 1.049 114 K CA 0.996 57.236 56.287 -0.079 0.000 0.939 114 K CB -0.536 31.971 32.500 0.012 0.000 0.717 114 K HN 0.434 nan 8.250 nan 0.000 0.438 115 A N 0.634 123.147 122.820 -0.511 0.000 1.877 115 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 115 A C 2.231 179.528 177.584 -0.478 0.000 1.186 115 A CA 1.586 53.034 52.037 -0.982 0.000 0.620 115 A CB -0.712 17.904 19.000 -0.640 0.000 0.822 115 A HN 0.157 nan 8.150 nan 0.000 0.443 116 V N 0.884 120.650 119.914 -0.247 0.000 2.343 116 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 116 V C 2.386 178.469 176.094 -0.018 0.000 1.051 116 V CA 2.065 64.290 62.300 -0.126 0.000 1.036 116 V CB -0.879 30.912 31.823 -0.053 0.000 0.654 116 V HN 0.567 nan 8.190 nan 0.000 0.451 117 N N -0.867 117.829 118.700 -0.007 0.000 2.188 117 N HA -0.175 4.563 4.740 -0.003 0.000 0.184 117 N C 1.891 177.445 175.510 0.073 0.000 1.018 117 N CA 1.510 54.595 53.050 0.057 0.000 0.858 117 N CB -0.302 38.205 38.487 0.033 0.000 0.989 117 N HN 0.684 nan 8.380 nan 0.000 0.426 118 H N 0.866 119.895 119.070 -0.069 0.000 2.333 118 H HA 0.040 4.594 4.556 -0.003 0.000 0.302 118 H C 2.224 177.529 175.328 -0.038 0.000 1.075 118 H CA 0.876 56.889 56.048 -0.058 0.000 1.348 118 H CB 0.018 29.773 29.762 -0.012 0.000 1.393 118 H HN 0.090 nan 8.280 nan 0.000 0.509 119 I N 0.917 121.370 120.570 -0.195 0.000 2.113 119 I HA -0.385 3.783 4.170 -0.003 0.000 0.242 119 I C 2.658 178.680 176.117 -0.159 0.000 1.064 119 I CA 1.535 62.702 61.300 -0.220 0.000 1.320 119 I CB -0.604 37.270 38.000 -0.209 0.000 1.028 119 I HN 0.428 nan 8.210 nan 0.000 0.406 120 H N 0.464 119.488 119.070 -0.077 0.000 2.387 120 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 120 H C 2.608 177.955 175.328 0.031 0.000 1.099 120 H CA 1.999 58.044 56.048 -0.006 0.000 1.315 120 H CB -0.186 29.559 29.762 -0.028 0.000 1.380 120 H HN 0.458 nan 8.280 nan 0.000 0.513 121 S N 0.096 115.838 115.700 0.070 0.000 2.387 121 S HA -0.065 4.403 4.470 -0.003 0.000 0.226 121 S C 2.343 176.911 174.600 -0.053 0.000 1.026 121 S CA 1.011 59.216 58.200 0.009 0.000 0.972 121 S CB -0.756 62.435 63.200 -0.016 0.000 0.814 121 S HN 0.100 nan 8.310 nan 0.000 0.477 122 V N 0.729 120.546 119.914 -0.161 0.000 2.490 122 V HA -0.111 4.007 4.120 -0.003 0.000 0.250 122 V C 2.211 178.295 176.094 -0.017 0.000 1.061 122 V CA 1.697 63.908 62.300 -0.149 0.000 1.064 122 V CB -1.047 30.637 31.823 -0.232 0.000 0.670 122 V HN 0.707 nan 8.190 nan 0.000 0.461 123 W N 1.432 122.661 121.300 -0.118 0.000 2.408 123 W HA -0.147 4.511 4.660 -0.004 0.000 0.311 123 W C 2.497 178.992 176.519 -0.041 0.000 1.190 123 W CA 1.923 59.224 57.345 -0.074 0.000 1.321 123 W CB -0.147 29.272 29.460 -0.070 0.000 1.143 123 W HN 0.226 nan 8.180 nan 0.000 0.501 124 K N 0.711 121.176 120.400 0.108 0.000 2.074 124 K HA -0.300 4.018 4.320 -0.003 0.000 0.209 124 K C 1.722 178.261 176.600 -0.102 0.000 1.048 124 K CA 2.415 58.703 56.287 0.001 0.000 0.926 124 K CB -0.621 31.916 32.500 0.063 0.000 0.713 124 K HN 0.009 nan 8.250 nan 0.000 0.444 125 D N 0.278 120.625 120.400 -0.088 0.000 2.117 125 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 125 D C 1.977 178.185 176.300 -0.153 0.000 0.987 125 D CA 1.030 54.971 54.000 -0.098 0.000 0.829 125 D CB 0.001 40.757 40.800 -0.075 0.000 0.961 125 D HN 0.256 nan 8.370 nan 0.000 0.460 126 L N -0.166 120.918 121.223 -0.231 0.000 2.083 126 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 126 L C 2.415 179.072 176.870 -0.355 0.000 1.083 126 L CA 0.677 55.330 54.840 -0.313 0.000 0.752 126 L CB -0.240 41.556 42.059 -0.438 0.000 0.899 126 L HN 0.223 nan 8.230 nan 0.000 0.433 127 L N -1.064 119.912 121.223 -0.411 0.000 2.179 127 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 127 L C 2.112 178.874 176.870 -0.180 0.000 1.096 127 L CA 1.014 55.663 54.840 -0.319 0.000 0.779 127 L CB -0.338 41.535 42.059 -0.311 0.000 0.922 127 L HN 0.253 nan 8.230 nan 0.000 0.443 128 E N -0.733 119.379 120.200 -0.147 0.000 2.442 128 E HA -0.068 4.280 4.350 -0.003 0.000 0.195 128 E C -0.118 176.434 176.600 -0.080 0.000 1.030 128 E CA 0.182 56.527 56.400 -0.092 0.000 0.869 128 E CB 0.343 30.003 29.700 -0.067 0.000 0.857 128 E HN 0.203 nan 8.360 nan 0.000 0.505 129 D N -0.210 120.131 120.400 -0.097 0.000 2.602 129 D HA 0.013 4.651 4.640 -0.003 0.000 0.245 129 D C -0.256 175.989 176.300 -0.090 0.000 1.325 129 D CA -0.455 53.498 54.000 -0.078 0.000 0.952 129 D CB 1.319 42.081 40.800 -0.063 0.000 1.317 129 D HN -0.075 nan 8.370 nan 0.000 0.577 130 T N 0.820 115.329 114.554 -0.075 0.000 3.251 130 T HA 0.347 4.695 4.350 -0.003 0.000 0.259 130 T C 0.539 175.204 174.700 -0.059 0.000 0.998 130 T CA 0.010 62.063 62.100 -0.077 0.000 0.905 130 T CB -0.024 68.804 68.868 -0.067 0.000 1.067 130 T HN 0.151 nan 8.240 nan 0.000 0.569 131 V N -0.454 119.429 119.914 -0.053 0.000 3.629 131 V HA 0.212 4.330 4.120 -0.003 0.000 0.194 131 V C 0.940 177.017 176.094 -0.028 0.000 1.343 131 V CA 0.121 62.400 62.300 -0.036 0.000 1.292 131 V CB 0.021 31.828 31.823 -0.028 0.000 1.287 131 V HN 0.444 nan 8.190 nan 0.000 0.554 132 T N 4.512 119.050 114.554 -0.025 0.000 2.800 132 T HA 0.104 4.452 4.350 -0.003 0.000 0.283 132 T C -2.289 172.404 174.700 -0.012 0.000 0.999 132 T CA -0.076 62.017 62.100 -0.011 0.000 1.176 132 T CB 0.579 69.442 68.868 -0.009 0.000 0.973 132 T HN 0.199 nan 8.240 nan 0.000 0.519 133 P HA 0.237 nan 4.420 nan 0.000 0.271 133 P C -0.304 176.987 177.300 -0.014 0.000 1.238 133 P CA -0.191 62.911 63.100 0.005 0.000 0.794 133 P CB 0.495 32.238 31.700 0.071 0.000 0.959 134 I N 0.007 120.552 120.570 -0.042 0.000 2.498 134 I HA 0.219 4.387 4.170 -0.003 0.000 0.290 134 I C 0.008 176.102 176.117 -0.037 0.000 1.032 134 I CA -0.876 60.407 61.300 -0.029 0.000 1.073 134 I CB 1.829 39.805 38.000 -0.040 0.000 1.251 134 I HN 0.254 nan 8.210 nan 0.000 0.426 135 D N 4.420 124.817 120.400 -0.004 0.000 2.487 135 D HA 0.086 4.724 4.640 -0.003 0.000 0.243 135 D C -0.357 175.925 176.300 -0.031 0.000 1.154 135 D CA 0.577 54.567 54.000 -0.017 0.000 0.876 135 D CB 0.745 41.554 40.800 0.015 0.000 1.161 135 D HN 0.553 nan 8.370 nan 0.000 0.478 136 T N 0.631 115.135 114.554 -0.083 0.000 2.792 136 T HA 0.407 4.755 4.350 -0.003 0.000 0.280 136 T C 0.060 174.635 174.700 -0.209 0.000 0.990 136 T CA -1.023 61.004 62.100 -0.123 0.000 0.960 136 T CB 1.451 70.251 68.868 -0.114 0.000 0.939 136 T HN 0.186 nan 8.240 nan 0.000 0.439 137 T N 4.173 118.507 114.554 -0.367 0.000 2.779 137 T HA 0.373 4.721 4.350 -0.003 0.000 0.296 137 T C 0.168 174.501 174.700 -0.612 0.000 0.938 137 T CA -0.326 61.498 62.100 -0.462 0.000 1.119 137 T CB -0.049 68.536 68.868 -0.471 0.000 0.891 137 T HN 0.651 nan 8.240 nan 0.000 0.526 138 I N 4.515 124.914 120.570 -0.284 0.000 2.488 138 I HA 0.600 4.768 4.170 -0.003 0.000 0.299 138 I C -0.329 175.741 176.117 -0.079 0.000 0.984 138 I CA -0.535 60.670 61.300 -0.159 0.000 1.250 138 I CB 0.672 38.668 38.000 -0.008 0.000 1.389 138 I HN 0.601 nan 8.210 nan 0.000 0.488 139 M N 5.141 124.741 119.600 -0.000 0.000 2.880 139 M HA 0.519 4.996 4.480 -0.003 0.000 0.269 139 M C -1.270 175.080 176.300 0.083 0.000 1.248 139 M CA -0.737 54.602 55.300 0.065 0.000 0.821 139 M CB 2.041 34.721 32.600 0.133 0.000 1.650 139 M HN 0.558 nan 8.290 nan 0.000 0.479 140 A N 1.121 123.987 122.820 0.076 0.000 2.294 140 A HA 0.730 5.048 4.320 -0.003 0.000 0.330 140 A C -0.892 176.734 177.584 0.070 0.000 1.133 140 A CA -0.559 51.517 52.037 0.065 0.000 0.836 140 A CB 0.995 20.023 19.000 0.047 0.000 1.190 140 A HN 0.734 nan 8.150 nan 0.000 0.492 141 K N 0.452 120.885 120.400 0.055 0.000 2.098 141 K HA 0.222 4.540 4.320 -0.003 0.000 0.258 141 K C -0.358 176.233 176.600 -0.015 0.000 0.973 141 K CA -0.356 55.949 56.287 0.030 0.000 0.898 141 K CB 0.967 33.482 32.500 0.026 0.000 1.057 141 K HN 0.757 nan 8.250 nan 0.000 0.447 142 N N 2.640 121.313 118.700 -0.045 0.000 3.250 142 N HA 0.014 4.752 4.740 -0.003 0.000 0.307 142 N C -1.106 174.269 175.510 -0.224 0.000 1.355 142 N CA -0.001 52.989 53.050 -0.101 0.000 1.192 142 N CB 0.398 38.849 38.487 -0.060 0.000 1.478 142 N HN 0.367 nan 8.380 nan 0.000 0.543 143 E N 0.570 120.613 120.200 -0.263 0.000 2.227 143 E HA 0.223 4.571 4.350 -0.003 0.000 0.282 143 E C -0.184 176.025 176.600 -0.653 0.000 1.015 143 E CA -0.572 55.557 56.400 -0.452 0.000 0.823 143 E CB 1.858 31.288 29.700 -0.449 0.000 1.081 143 E HN 0.020 nan 8.360 nan 0.000 0.396 144 V N 3.388 122.830 119.914 -0.788 0.000 2.785 144 V HA 0.401 4.519 4.120 -0.003 0.000 0.300 144 V C -0.344 175.215 176.094 -0.892 0.000 1.062 144 V CA -0.268 61.531 62.300 -0.836 0.000 1.029 144 V CB 0.187 31.526 31.823 -0.806 0.000 1.024 144 V HN 0.507 nan 8.190 nan 0.000 0.477 145 F N 0.756 120.381 119.950 -0.540 0.000 2.685 145 F HA 0.652 5.177 4.527 -0.003 0.000 0.315 145 F C 0.042 175.777 175.800 -0.107 0.000 1.126 145 F CA -0.741 57.047 58.000 -0.353 0.000 0.950 145 F CB 1.533 40.268 39.000 -0.443 0.000 1.360 145 F HN 0.640 nan 8.300 nan 0.000 0.469 146 C N 0.813 120.317 119.300 0.340 0.000 2.531 146 C HA 0.892 5.350 4.460 -0.003 0.000 0.369 146 C C -0.354 174.827 174.990 0.318 0.000 1.258 146 C CA -0.465 58.737 59.018 0.306 0.000 1.876 146 C CB 1.371 29.210 27.740 0.166 0.000 2.256 146 C HN 0.519 nan 8.230 nan 0.000 0.510 147 V N 2.348 122.381 119.914 0.199 0.000 2.953 147 V HA 0.615 4.733 4.120 -0.003 0.000 0.304 147 V C 0.618 176.738 176.094 0.043 0.000 1.073 147 V CA 0.135 62.493 62.300 0.097 0.000 1.064 147 V CB 0.814 32.654 31.823 0.029 0.000 1.047 147 V HN 1.117 nan 8.190 nan 0.000 0.478 148 Q N 0.936 120.739 119.800 0.005 0.000 2.496 148 Q HA 0.963 5.301 4.340 -0.003 0.000 0.286 148 Q C -1.556 174.431 176.000 -0.022 0.000 1.103 148 Q CA -0.621 55.173 55.803 -0.015 0.000 0.813 148 Q CB 1.326 30.043 28.738 -0.034 0.000 1.444 148 Q HN 1.247 nan 8.270 nan 0.000 0.443 154 R N 0.873 121.324 120.500 -0.083 0.000 2.309 154 R HA 0.599 4.937 4.340 -0.003 0.000 0.331 154 R C 0.377 176.705 176.300 0.047 0.000 1.116 154 R CA 0.360 56.439 56.100 -0.035 0.000 0.970 154 R CB -0.533 29.709 30.300 -0.098 0.000 1.024 154 R HN 0.666 nan 8.270 nan 0.000 0.472 155 K N 4.156 124.588 120.400 0.053 0.000 2.448 155 K HA 0.130 4.448 4.320 -0.003 0.000 0.278 155 K C -1.869 174.772 176.600 0.068 0.000 1.009 155 K CA -1.121 55.131 56.287 -0.060 0.000 0.995 155 K CB 0.792 33.061 32.500 -0.385 0.000 0.917 155 K HN 0.491 nan 8.250 nan 0.000 0.481 156 P HA 0.127 nan 4.420 nan 0.000 0.289 156 P C -1.338 176.036 177.300 0.124 0.000 1.299 156 P CA -0.576 62.578 63.100 0.091 0.000 0.766 156 P CB 0.566 32.292 31.700 0.043 0.000 1.226 157 A N 0.379 123.264 122.820 0.107 0.000 2.331 157 A HA 0.414 4.732 4.320 -0.003 0.000 0.283 157 A C 0.459 178.098 177.584 0.091 0.000 1.142 157 A CA -0.290 51.811 52.037 0.107 0.000 0.812 157 A CB -0.125 18.917 19.000 0.069 0.000 1.074 157 A HN 0.452 nan 8.150 nan 0.000 0.497 158 R N 0.926 121.492 120.500 0.111 0.000 2.594 158 R HA 0.400 4.738 4.340 -0.003 0.000 0.272 158 R C -0.719 175.633 176.300 0.086 0.000 1.074 158 R CA -0.304 55.857 56.100 0.102 0.000 1.105 158 R CB -0.103 30.273 30.300 0.127 0.000 1.008 158 R HN 0.617 nan 8.270 nan 0.000 0.472 159 L N 3.065 124.337 121.223 0.082 0.000 2.264 159 L HA 0.552 4.890 4.340 -0.003 0.000 0.289 159 L C -0.028 176.916 176.870 0.122 0.000 1.044 159 L CA -0.410 54.480 54.840 0.085 0.000 0.807 159 L CB 0.833 42.925 42.059 0.055 0.000 1.192 159 L HN 0.570 nan 8.230 nan 0.000 0.425 160 I N 3.774 124.430 120.570 0.144 0.000 2.331 160 I HA 0.496 4.664 4.170 -0.003 0.000 0.292 160 I C -0.767 175.462 176.117 0.187 0.000 0.998 160 I CA -0.430 60.990 61.300 0.199 0.000 1.267 160 I CB 1.326 39.471 38.000 0.241 0.000 1.386 160 I HN 0.477 nan 8.210 nan 0.000 0.476 161 V N 9.007 129.030 119.914 0.181 0.000 2.326 161 V HA 0.406 4.524 4.120 -0.003 0.000 0.281 161 V C -0.629 175.544 176.094 0.131 0.000 1.015 161 V CA -0.438 61.902 62.300 0.066 0.000 0.823 161 V CB 0.590 32.474 31.823 0.101 0.000 1.009 161 V HN 0.556 nan 8.190 nan 0.000 0.436 162 F N 5.473 125.466 119.950 0.071 0.000 2.563 162 F HA 0.957 5.482 4.527 -0.004 0.000 0.316 162 F C -2.869 172.967 175.800 0.059 0.000 1.076 162 F CA -3.057 54.984 58.000 0.069 0.000 0.921 162 F CB 1.716 40.756 39.000 0.066 0.000 1.209 162 F HN 0.238 nan 8.300 nan 0.000 0.462 163 P HA 0.154 nan 4.420 nan 0.000 0.284 163 P C -1.084 176.384 177.300 0.280 0.000 1.292 163 P CA -0.271 62.937 63.100 0.179 0.000 0.800 163 P CB 0.995 32.776 31.700 0.134 0.000 1.188 164 D N -0.573 119.961 120.400 0.224 0.000 2.472 164 D HA -0.078 4.560 4.640 -0.003 0.000 0.237 164 D C 1.346 177.785 176.300 0.231 0.000 1.141 164 D CA -0.174 53.977 54.000 0.253 0.000 0.875 164 D CB 0.239 41.234 40.800 0.324 0.000 1.192 164 D HN 0.148 nan 8.370 nan 0.000 0.450 165 L N 4.236 125.575 121.223 0.193 0.000 2.064 165 L HA -0.108 4.230 4.340 -0.003 0.000 0.216 165 L C 2.055 179.056 176.870 0.218 0.000 1.077 165 L CA 2.735 57.673 54.840 0.163 0.000 0.766 165 L CB -1.090 41.029 42.059 0.100 0.000 0.890 165 L HN 0.652 nan 8.230 nan 0.000 0.435 166 G N -1.226 107.757 108.800 0.305 0.000 2.442 166 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.219 166 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.219 166 G C 1.473 176.442 174.900 0.115 0.000 1.141 166 G CA 1.111 46.376 45.100 0.275 0.000 0.763 166 G HN 0.397 nan 8.290 nan 0.000 0.554 167 V N 0.414 120.405 119.914 0.128 0.000 2.667 167 V HA -0.064 4.054 4.120 -0.003 0.000 0.252 167 V C 2.781 178.943 176.094 0.113 0.000 1.065 167 V CA 1.498 63.856 62.300 0.096 0.000 1.083 167 V CB -0.359 31.520 31.823 0.093 0.000 0.692 167 V HN 0.334 nan 8.190 nan 0.000 0.468 168 R N -0.445 120.132 120.500 0.128 0.000 2.153 168 R HA 0.005 4.343 4.340 -0.003 0.000 0.218 168 R C 2.168 178.525 176.300 0.095 0.000 1.072 168 R CA 0.782 56.954 56.100 0.120 0.000 0.990 168 R CB -0.266 30.101 30.300 0.111 0.000 0.889 168 R HN 0.406 nan 8.270 nan 0.000 0.452 169 V N 0.303 120.265 119.914 0.079 0.000 2.379 169 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 169 V C 2.376 178.484 176.094 0.024 0.000 1.044 169 V CA 1.386 63.703 62.300 0.030 0.000 1.036 169 V CB -0.334 31.495 31.823 0.010 0.000 0.664 169 V HN 0.411 nan 8.190 nan 0.000 0.453 170 C N -0.207 119.140 119.300 0.078 0.000 2.422 170 C HA -0.138 4.320 4.460 -0.003 0.000 0.279 170 C C 2.671 177.801 174.990 0.233 0.000 1.305 170 C CA 0.842 59.973 59.018 0.188 0.000 1.757 170 C CB -0.946 26.962 27.740 0.281 0.000 1.962 170 C HN 0.600 nan 8.230 nan 0.000 0.499 171 E N 0.551 120.853 120.200 0.171 0.000 2.110 171 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 171 E C 2.194 178.890 176.600 0.161 0.000 0.988 171 E CA 1.023 57.535 56.400 0.186 0.000 0.804 171 E CB -0.019 29.794 29.700 0.189 0.000 0.745 171 E HN 0.638 nan 8.360 nan 0.000 0.458 172 K N 0.035 120.503 120.400 0.115 0.000 2.062 172 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 172 K C 2.200 178.830 176.600 0.050 0.000 1.051 172 K CA 0.898 57.249 56.287 0.107 0.000 0.941 172 K CB -0.110 32.415 32.500 0.042 0.000 0.719 172 K HN 0.127 nan 8.250 nan 0.000 0.440 173 M N 0.717 120.293 119.600 -0.041 0.000 2.088 173 M HA -0.233 4.245 4.480 -0.003 0.000 0.256 173 M C 2.409 178.693 176.300 -0.027 0.000 1.071 173 M CA 2.136 57.331 55.300 -0.174 0.000 1.097 173 M CB -0.451 31.842 32.600 -0.511 0.000 1.315 173 M HN 0.201 nan 8.290 nan 0.000 0.406 174 A N -1.033 121.891 122.820 0.173 0.000 2.021 174 A HA 0.139 4.457 4.320 -0.003 0.000 0.216 174 A C 1.780 179.436 177.584 0.120 0.000 1.163 174 A CA 0.982 53.177 52.037 0.263 0.000 0.676 174 A CB -0.066 19.159 19.000 0.375 0.000 0.818 174 A HN 0.504 nan 8.150 nan 0.000 0.453 175 L N -3.230 118.043 121.223 0.084 0.000 3.360 175 L HA 0.204 4.542 4.340 -0.003 0.000 0.303 175 L C 1.643 178.490 176.870 -0.039 0.000 1.218 175 L CA -0.022 54.803 54.840 -0.026 0.000 1.059 175 L CB 0.110 42.130 42.059 -0.065 0.000 1.468 175 L HN 0.420 nan 8.230 nan 0.000 0.614 176 Y N 1.531 121.790 120.300 -0.069 0.000 2.097 176 Y HA -0.327 4.221 4.550 -0.003 0.000 0.282 176 Y C 2.222 178.068 175.900 -0.090 0.000 1.152 176 Y CA 2.342 60.396 58.100 -0.077 0.000 1.136 176 Y CB 0.137 38.556 38.460 -0.067 0.000 0.975 176 Y HN 0.231 nan 8.280 nan 0.000 0.498 177 D N -0.744 119.721 120.400 0.108 0.000 2.263 177 D HA -0.142 4.496 4.640 -0.003 0.000 0.208 177 D C 1.993 178.231 176.300 -0.104 0.000 0.971 177 D CA 1.176 55.190 54.000 0.024 0.000 0.867 177 D CB -0.053 40.775 40.800 0.047 0.000 0.929 177 D HN 0.298 nan 8.370 nan 0.000 0.492 178 V N 0.074 119.898 119.914 -0.149 0.000 2.379 178 V HA -0.142 3.976 4.120 -0.003 0.000 0.243 178 V C 2.666 178.603 176.094 -0.262 0.000 1.035 178 V CA 1.432 63.609 62.300 -0.205 0.000 1.035 178 V CB -0.250 31.399 31.823 -0.290 0.000 0.673 178 V HN 0.289 nan 8.190 nan 0.000 0.457 179 V N -0.296 119.430 119.914 -0.314 0.000 2.809 179 V HA -0.084 4.034 4.120 -0.003 0.000 0.256 179 V C 2.163 178.079 176.094 -0.297 0.000 1.080 179 V CA 2.020 64.141 62.300 -0.298 0.000 1.102 179 V CB -0.690 30.962 31.823 -0.284 0.000 0.705 179 V HN 0.611 nan 8.190 nan 0.000 0.475 180 S N -1.607 113.876 115.700 -0.361 0.000 2.556 180 S HA 0.103 4.571 4.470 -0.003 0.000 0.216 180 S C 1.455 175.928 174.600 -0.212 0.000 0.970 180 S CA 0.638 58.650 58.200 -0.313 0.000 0.912 180 S CB 0.252 63.183 63.200 -0.447 0.000 0.790 180 S HN 0.596 nan 8.310 nan 0.000 0.504 181 T N 1.522 115.954 114.554 -0.204 0.000 3.098 181 T HA 0.330 4.677 4.350 -0.003 0.000 0.246 181 T C 1.466 176.051 174.700 -0.192 0.000 0.983 181 T CA 0.314 62.316 62.100 -0.163 0.000 1.094 181 T CB -0.322 68.477 68.868 -0.115 0.000 1.035 181 T HN 0.278 nan 8.240 nan 0.000 0.456 182 L N 2.160 123.270 121.223 -0.188 0.000 2.017 182 L HA 0.010 4.348 4.340 -0.003 0.000 0.208 182 L C -1.048 175.664 176.870 -0.264 0.000 1.073 182 L CA 1.600 56.340 54.840 -0.167 0.000 0.745 182 L CB -0.814 41.196 42.059 -0.081 0.000 0.894 182 L HN 0.130 nan 8.230 nan 0.000 0.432 183 P HA -0.231 nan 4.420 nan 0.000 0.215 183 P C 1.318 178.130 177.300 -0.813 0.000 1.157 183 P CA 1.463 64.167 63.100 -0.660 0.000 0.868 183 P CB -0.023 31.052 31.700 -1.040 0.000 0.788 184 Q N -0.125 119.190 119.800 -0.808 0.000 2.135 184 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 184 Q C 1.964 177.793 176.000 -0.285 0.000 0.981 184 Q CA 1.586 57.103 55.803 -0.477 0.000 0.856 184 Q CB -1.050 27.529 28.738 -0.264 0.000 0.902 184 Q HN 0.113 nan 8.270 nan 0.000 0.425 185 V N -1.215 118.553 119.914 -0.244 0.000 2.788 185 V HA -0.043 4.075 4.120 -0.003 0.000 0.251 185 V C 1.764 177.767 176.094 -0.151 0.000 1.068 185 V CA 1.261 63.465 62.300 -0.160 0.000 1.090 185 V CB 0.150 31.902 31.823 -0.117 0.000 0.710 185 V HN 0.304 nan 8.190 nan 0.000 0.467 186 V N 0.408 120.205 119.914 -0.195 0.000 2.407 186 V HA -0.075 4.043 4.120 -0.003 0.000 0.245 186 V C 2.278 178.226 176.094 -0.243 0.000 1.041 186 V CA 2.502 64.701 62.300 -0.170 0.000 1.040 186 V CB -0.382 31.347 31.823 -0.156 0.000 0.671 186 V HN 0.501 nan 8.190 nan 0.000 0.455 187 M N -1.035 118.333 119.600 -0.386 0.000 2.371 187 M HA 0.365 4.843 4.480 -0.003 0.000 0.246 187 M C 1.513 177.650 176.300 -0.272 0.000 1.103 187 M CA 0.709 55.654 55.300 -0.591 0.000 1.010 187 M CB 0.466 32.557 32.600 -0.849 0.000 1.457 187 M HN 0.432 nan 8.290 nan 0.000 0.486 188 G N 1.904 110.595 108.800 -0.182 0.000 2.660 188 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.321 188 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.321 188 G C 0.895 175.728 174.900 -0.111 0.000 1.246 188 G CA 1.044 46.082 45.100 -0.103 0.000 1.000 188 G HN 0.546 nan 8.290 nan 0.000 0.550 189 S N -0.619 115.028 115.700 -0.089 0.000 2.527 189 S HA 0.251 4.719 4.470 -0.003 0.000 0.222 189 S C 2.076 176.458 174.600 -0.363 0.000 0.985 189 S CA 1.521 59.584 58.200 -0.229 0.000 0.921 189 S CB 0.219 63.322 63.200 -0.162 0.000 0.772 189 S HN 0.907 nan 8.310 nan 0.000 0.529 190 S N 0.519 116.155 115.700 -0.108 0.000 2.561 190 S HA 0.130 4.598 4.470 -0.003 0.000 0.225 190 S C 0.109 174.698 174.600 -0.017 0.000 0.977 190 S CA -0.179 58.026 58.200 0.008 0.000 0.926 190 S CB -0.431 62.871 63.200 0.169 0.000 0.769 190 S HN 0.701 nan 8.310 nan 0.000 0.533 191 Y N 3.191 123.340 120.300 -0.252 0.000 2.613 191 Y HA 0.462 5.010 4.550 -0.003 0.000 0.354 191 Y C 1.294 177.013 175.900 -0.302 0.000 1.063 191 Y CA -1.542 56.410 58.100 -0.246 0.000 1.384 191 Y CB -0.231 38.070 38.460 -0.265 0.000 1.199 191 Y HN 0.080 nan 8.280 nan 0.000 0.517 192 G N 4.238 112.739 108.800 -0.498 0.000 2.450 192 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.220 192 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.220 192 G C 1.121 175.571 174.900 -0.750 0.000 1.130 192 G CA 0.503 45.295 45.100 -0.514 0.000 0.760 192 G HN 0.654 nan 8.290 nan 0.000 0.557 193 F N 1.214 120.599 119.950 -0.942 0.000 2.661 193 F HA 0.038 4.562 4.527 -0.004 0.000 0.298 193 F C 2.891 178.335 175.800 -0.595 0.000 1.137 193 F CA 1.044 58.633 58.000 -0.687 0.000 1.454 193 F CB -0.054 38.577 39.000 -0.615 0.000 1.103 193 F HN 0.344 nan 8.300 nan 0.000 0.577 194 Q N -0.285 119.145 119.800 -0.616 0.000 2.297 194 Q HA -0.141 4.197 4.340 -0.003 0.000 0.204 194 Q C -0.398 175.320 176.000 -0.470 0.000 0.962 194 Q CA 0.981 56.501 55.803 -0.472 0.000 0.879 194 Q CB -0.477 27.959 28.738 -0.503 0.000 0.947 194 Q HN 0.297 nan 8.270 nan 0.000 0.462 195 Y N 2.250 122.419 120.300 -0.218 0.000 2.308 195 Y HA 0.259 4.807 4.550 -0.004 0.000 0.329 195 Y C 0.706 176.491 175.900 -0.193 0.000 1.111 195 Y CA -1.137 56.854 58.100 -0.182 0.000 1.179 195 Y CB 1.255 39.616 38.460 -0.164 0.000 1.201 195 Y HN 0.115 nan 8.280 nan 0.000 0.483 196 S N 2.847 118.552 115.700 0.008 0.000 2.608 196 S HA 0.189 4.657 4.470 -0.003 0.000 0.261 196 S C -1.963 172.656 174.600 0.032 0.000 1.314 196 S CA -0.994 57.177 58.200 -0.048 0.000 0.992 196 S CB 1.098 64.249 63.200 -0.083 0.000 0.935 196 S HN 0.436 nan 8.310 nan 0.000 0.564 197 P HA 0.029 nan 4.420 nan 0.000 0.216 197 P C 1.660 179.003 177.300 0.073 0.000 1.150 197 P CA 1.593 64.736 63.100 0.073 0.000 0.837 197 P CB -0.479 31.288 31.700 0.112 0.000 0.786 198 G N -0.427 108.421 108.800 0.080 0.000 2.408 198 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 198 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 198 G C 1.507 176.418 174.900 0.018 0.000 1.150 198 G CA 0.436 45.584 45.100 0.080 0.000 0.776 198 G HN 0.301 nan 8.290 nan 0.000 0.542 199 Q N -0.519 119.285 119.800 0.006 0.000 2.172 199 Q HA 0.028 4.366 4.340 -0.003 0.000 0.200 199 Q C 2.563 178.412 176.000 -0.253 0.000 0.964 199 Q CA 0.800 56.586 55.803 -0.029 0.000 0.855 199 Q CB -0.093 28.721 28.738 0.126 0.000 0.918 199 Q HN 0.459 nan 8.270 nan 0.000 0.444 200 R N 0.361 120.738 120.500 -0.204 0.000 2.066 200 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 200 R C 2.063 178.249 176.300 -0.190 0.000 1.131 200 R CA 1.185 57.100 56.100 -0.309 0.000 0.955 200 R CB -0.136 30.117 30.300 -0.079 0.000 0.851 200 R HN 0.088 nan 8.270 nan 0.000 0.432 201 V N 1.482 121.336 119.914 -0.099 0.000 2.332 201 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 201 V C 2.353 178.374 176.094 -0.121 0.000 1.055 201 V CA 2.242 64.489 62.300 -0.089 0.000 1.038 201 V CB -0.589 31.224 31.823 -0.016 0.000 0.651 201 V HN 0.491 nan 8.190 nan 0.000 0.450 202 E N -0.469 119.675 120.200 -0.094 0.000 2.038 202 E HA -0.280 4.067 4.350 -0.003 0.000 0.195 202 E C 2.125 178.667 176.600 -0.097 0.000 1.000 202 E CA 1.842 58.195 56.400 -0.079 0.000 0.803 202 E CB -0.220 29.459 29.700 -0.035 0.000 0.750 202 E HN 0.536 nan 8.360 nan 0.000 0.448 203 F N 1.229 120.995 119.950 -0.307 0.000 2.095 203 F HA -0.175 4.350 4.527 -0.004 0.000 0.298 203 F C 1.999 177.674 175.800 -0.208 0.000 1.104 203 F CA 1.385 59.207 58.000 -0.296 0.000 1.232 203 F CB -0.286 38.391 39.000 -0.538 0.000 0.987 203 F HN 0.014 nan 8.300 nan 0.000 0.475 204 L N -0.866 120.213 121.223 -0.239 0.000 2.046 204 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 204 L C 2.342 179.050 176.870 -0.269 0.000 1.077 204 L CA 0.981 55.655 54.840 -0.277 0.000 0.747 204 L CB -0.765 41.189 42.059 -0.175 0.000 0.896 204 L HN 0.019 nan 8.230 nan 0.000 0.432 205 V N -0.087 119.655 119.914 -0.286 0.000 2.358 205 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 205 V C 2.186 178.151 176.094 -0.215 0.000 1.047 205 V CA 1.633 63.736 62.300 -0.328 0.000 1.035 205 V CB -0.623 30.863 31.823 -0.563 0.000 0.658 205 V HN 0.467 nan 8.190 nan 0.000 0.452 206 N N 0.261 118.827 118.700 -0.224 0.000 2.084 206 N HA -0.138 4.600 4.740 -0.003 0.000 0.190 206 N C 1.943 177.335 175.510 -0.197 0.000 1.030 206 N CA 2.001 54.945 53.050 -0.177 0.000 0.849 206 N CB -0.860 37.540 38.487 -0.145 0.000 1.012 206 N HN 0.431 nan 8.380 nan 0.000 0.423 207 T N 0.830 115.182 114.554 -0.336 0.000 2.635 207 T HA -0.205 4.143 4.350 -0.003 0.000 0.267 207 T C 1.503 176.116 174.700 -0.144 0.000 1.040 207 T CA 1.126 63.031 62.100 -0.327 0.000 1.156 207 T CB -0.413 68.128 68.868 -0.545 0.000 0.863 207 T HN 0.435 nan 8.240 nan 0.000 0.430 208 W N 2.013 123.147 121.300 -0.277 0.000 2.335 208 W HA -0.107 4.551 4.660 -0.003 0.000 0.311 208 W C 1.702 178.127 176.519 -0.157 0.000 1.213 208 W CA 1.244 58.467 57.345 -0.203 0.000 1.274 208 W CB -0.191 29.143 29.460 -0.209 0.000 1.148 208 W HN 0.245 nan 8.180 nan 0.000 0.498 209 K N 0.306 120.714 120.400 0.013 0.000 2.525 209 K HA -0.063 4.255 4.320 -0.003 0.000 0.192 209 K C 1.778 178.317 176.600 -0.103 0.000 1.029 209 K CA 1.067 57.329 56.287 -0.041 0.000 1.029 209 K CB -0.042 32.459 32.500 0.002 0.000 0.814 209 K HN 0.032 nan 8.250 nan 0.000 0.503 210 S N -0.083 115.536 115.700 -0.135 0.000 2.556 210 S HA 0.112 4.580 4.470 -0.003 0.000 0.216 210 S C 0.287 174.798 174.600 -0.148 0.000 0.970 210 S CA -0.306 57.820 58.200 -0.122 0.000 0.912 210 S CB 0.198 63.332 63.200 -0.110 0.000 0.790 210 S HN -0.061 nan 8.310 nan 0.000 0.504 211 K N 1.789 122.055 120.400 -0.223 0.000 2.185 211 K HA 0.428 4.746 4.320 -0.003 0.000 0.269 211 K C 0.116 176.586 176.600 -0.217 0.000 0.987 211 K CA -0.467 55.680 56.287 -0.234 0.000 0.865 211 K CB 1.563 33.864 32.500 -0.332 0.000 1.090 211 K HN -0.082 nan 8.250 nan 0.000 0.450 212 K N 1.185 121.497 120.400 -0.147 0.000 2.015 212 K HA -0.128 4.190 4.320 -0.003 0.000 0.216 212 K C 0.373 176.891 176.600 -0.136 0.000 1.052 212 K CA 1.559 57.776 56.287 -0.116 0.000 0.937 212 K CB 0.051 32.504 32.500 -0.078 0.000 0.719 212 K HN 0.493 nan 8.250 nan 0.000 0.446 213 N N 0.998 119.611 118.700 -0.145 0.000 2.696 213 N HA 0.204 4.942 4.740 -0.003 0.000 0.246 213 N C -2.833 172.548 175.510 -0.215 0.000 1.057 213 N CA -1.302 51.665 53.050 -0.139 0.000 0.867 213 N CB 1.592 40.039 38.487 -0.066 0.000 1.141 213 N HN 0.047 nan 8.380 nan 0.000 0.517 214 P HA 0.156 nan 4.420 nan 0.000 0.275 214 P C -0.336 176.636 177.300 -0.547 0.000 1.227 214 P CA -0.290 62.328 63.100 -0.804 0.000 0.781 214 P CB 1.239 31.782 31.700 -1.929 0.000 0.906 215 M N 2.392 121.763 119.600 -0.383 0.000 2.386 215 M HA 0.638 5.116 4.480 -0.003 0.000 0.293 215 M C -1.020 175.234 176.300 -0.077 0.000 1.120 215 M CA -0.293 54.873 55.300 -0.224 0.000 0.909 215 M CB 2.389 34.904 32.600 -0.141 0.000 1.661 215 M HN 0.595 nan 8.290 nan 0.000 0.452 216 G N 3.385 112.241 108.800 0.092 0.000 2.725 216 G HA2 0.877 4.835 3.960 -0.003 0.000 0.288 216 G HA3 0.877 4.835 3.960 -0.003 0.000 0.288 216 G C -2.020 172.939 174.900 0.100 0.000 1.399 216 G CA -0.645 44.500 45.100 0.076 0.000 0.859 216 G HN 0.818 nan 8.290 nan 0.000 0.479 217 F N -0.860 119.055 119.950 -0.057 0.000 2.672 217 F HA 0.695 5.220 4.527 -0.004 0.000 0.311 217 F C -0.256 175.530 175.800 -0.024 0.000 1.113 217 F CA -1.442 56.523 58.000 -0.059 0.000 0.996 217 F CB 0.988 39.940 39.000 -0.080 0.000 1.286 217 F HN 0.636 nan 8.300 nan 0.000 0.441 218 S N 1.834 117.652 115.700 0.196 0.000 2.565 218 S HA 0.608 5.076 4.470 -0.003 0.000 0.274 218 S C -1.252 173.593 174.600 0.408 0.000 1.309 218 S CA -0.426 57.882 58.200 0.180 0.000 1.043 218 S CB 1.388 64.643 63.200 0.091 0.000 0.939 218 S HN 0.833 nan 8.310 nan 0.000 0.504 219 Y N 0.815 121.260 120.300 0.241 0.000 2.536 219 Y HA 0.633 5.182 4.550 -0.003 0.000 0.347 219 Y C -0.974 175.027 175.900 0.170 0.000 1.000 219 Y CA -0.829 57.436 58.100 0.276 0.000 1.051 219 Y CB 2.023 40.746 38.460 0.439 0.000 1.259 219 Y HN 0.883 nan 8.280 nan 0.000 0.468 220 D N 2.116 122.553 120.400 0.061 0.000 2.837 220 D HA 0.219 4.857 4.640 -0.003 0.000 0.220 220 D C -1.609 174.731 176.300 0.067 0.000 1.236 220 D CA -0.297 53.786 54.000 0.138 0.000 0.838 220 D CB 2.503 43.343 40.800 0.067 0.000 1.647 220 D HN 0.576 nan 8.370 nan 0.000 0.486 221 T N 2.398 117.112 114.554 0.267 0.000 2.806 221 T HA 0.255 4.603 4.350 -0.003 0.000 0.290 221 T C 0.589 175.434 174.700 0.241 0.000 0.966 221 T CA -0.461 61.844 62.100 0.343 0.000 1.060 221 T CB 0.953 70.217 68.868 0.660 0.000 0.927 221 T HN 0.218 nan 8.240 nan 0.000 0.485 222 R N 2.834 123.420 120.500 0.144 0.000 2.507 222 R HA 0.048 4.386 4.340 -0.003 0.000 0.341 222 R C 0.345 176.757 176.300 0.185 0.000 0.960 222 R CA -0.182 55.977 56.100 0.099 0.000 1.032 222 R CB -1.032 29.266 30.300 -0.003 0.000 0.933 222 R HN 1.061 nan 8.270 nan 0.000 0.418 223 C N 3.712 123.145 119.300 0.222 0.000 2.272 223 C HA -0.177 4.281 4.460 -0.003 0.000 0.207 223 C C 1.138 176.355 174.990 0.378 0.000 1.209 223 C CA -0.311 58.888 59.018 0.302 0.000 2.807 223 C CB -2.711 25.220 27.740 0.318 0.000 1.686 223 C HN 0.959 nan 8.230 nan 0.000 0.301 224 F N 1.830 121.917 119.950 0.228 0.000 2.134 224 F HA -0.027 4.498 4.527 -0.004 0.000 0.299 224 F C 1.954 177.888 175.800 0.225 0.000 1.097 224 F CA 2.233 60.371 58.000 0.230 0.000 1.264 224 F CB -0.118 39.006 39.000 0.207 0.000 1.001 224 F HN 0.559 nan 8.300 nan 0.000 0.479 225 D N -0.216 120.353 120.400 0.281 0.000 2.116 225 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 225 D C 2.385 178.716 176.300 0.050 0.000 0.998 225 D CA 1.859 55.956 54.000 0.161 0.000 0.836 225 D CB -0.488 40.458 40.800 0.243 0.000 0.951 225 D HN 0.249 nan 8.370 nan 0.000 0.449 226 S N -0.691 115.099 115.700 0.150 0.000 2.481 226 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 226 S C 1.944 176.510 174.600 -0.057 0.000 0.996 226 S CA 1.201 59.426 58.200 0.042 0.000 0.942 226 S CB -0.178 63.069 63.200 0.079 0.000 0.768 226 S HN 0.501 nan 8.310 nan 0.000 0.520 227 T N -0.454 114.149 114.554 0.080 0.000 3.088 227 T HA 0.131 4.479 4.350 -0.003 0.000 0.259 227 T C 0.566 175.190 174.700 -0.127 0.000 1.122 227 T CA 0.003 62.152 62.100 0.081 0.000 1.095 227 T CB -0.399 68.521 68.868 0.086 0.000 0.930 227 T HN 0.064 nan 8.240 nan 0.000 0.508 228 V N 4.159 123.925 119.914 -0.246 0.000 2.405 228 V HA 0.328 4.446 4.120 -0.003 0.000 0.264 228 V C 1.146 177.165 176.094 -0.125 0.000 1.048 228 V CA -0.514 61.651 62.300 -0.224 0.000 0.966 228 V CB -0.084 31.604 31.823 -0.224 0.000 1.015 228 V HN 0.682 nan 8.190 nan 0.000 0.477 229 T N 0.824 115.329 114.554 -0.080 0.000 2.824 229 T HA 0.233 4.581 4.350 -0.003 0.000 0.277 229 T C 1.113 175.783 174.700 -0.050 0.000 0.975 229 T CA -0.211 61.851 62.100 -0.063 0.000 0.966 229 T CB 1.249 70.094 68.868 -0.038 0.000 1.054 229 T HN 0.689 nan 8.240 nan 0.000 0.533 230 E N 0.275 120.448 120.200 -0.045 0.000 2.118 230 E HA -0.263 4.085 4.350 -0.003 0.000 0.195 230 E C 1.888 178.480 176.600 -0.013 0.000 0.992 230 E CA 1.505 57.889 56.400 -0.026 0.000 0.804 230 E CB -0.174 29.512 29.700 -0.024 0.000 0.741 230 E HN 0.733 nan 8.360 nan 0.000 0.458 231 N N 0.613 119.303 118.700 -0.016 0.000 2.106 231 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 231 N C 1.390 176.906 175.510 0.011 0.000 1.029 231 N CA 1.677 54.723 53.050 -0.007 0.000 0.848 231 N CB -0.046 38.429 38.487 -0.020 0.000 1.007 231 N HN 0.118 nan 8.380 nan 0.000 0.423 232 D N 0.280 120.688 120.400 0.014 0.000 2.133 232 D HA -0.185 4.453 4.640 -0.003 0.000 0.192 232 D C 1.868 178.171 176.300 0.005 0.000 1.001 232 D CA 1.139 55.159 54.000 0.034 0.000 0.844 232 D CB -0.346 40.469 40.800 0.024 0.000 0.944 232 D HN 0.458 nan 8.370 nan 0.000 0.447 233 I N 0.294 120.863 120.570 -0.002 0.000 2.394 233 I HA -0.177 3.991 4.170 -0.003 0.000 0.251 233 I C 2.466 178.579 176.117 -0.005 0.000 1.136 233 I CA 0.844 62.144 61.300 0.000 0.000 1.425 233 I CB -0.139 37.883 38.000 0.036 0.000 1.079 233 I HN -0.110 nan 8.210 nan 0.000 0.425 234 R N 0.128 120.628 120.500 0.001 0.000 2.148 234 R HA -0.042 4.296 4.340 -0.003 0.000 0.223 234 R C 2.311 178.597 176.300 -0.024 0.000 1.088 234 R CA 0.838 56.938 56.100 -0.001 0.000 0.985 234 R CB -0.163 30.140 30.300 0.005 0.000 0.880 234 R HN 0.222 nan 8.270 nan 0.000 0.451 235 V N 1.012 120.912 119.914 -0.023 0.000 2.379 235 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 235 V C 2.312 178.332 176.094 -0.124 0.000 1.044 235 V CA 1.755 64.035 62.300 -0.033 0.000 1.036 235 V CB -0.362 31.481 31.823 0.033 0.000 0.664 235 V HN 0.373 nan 8.190 nan 0.000 0.453 236 E N 0.251 120.347 120.200 -0.174 0.000 2.017 236 E HA -0.287 4.061 4.350 -0.003 0.000 0.193 236 E C 2.331 178.535 176.600 -0.660 0.000 0.997 236 E CA 1.514 57.682 56.400 -0.386 0.000 0.804 236 E CB -0.253 29.263 29.700 -0.306 0.000 0.757 236 E HN 0.571 nan 8.360 nan 0.000 0.448 237 E N 0.457 120.430 120.200 -0.379 0.000 2.130 237 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 237 E C 2.077 178.608 176.600 -0.114 0.000 0.998 237 E CA 1.700 57.996 56.400 -0.172 0.000 0.806 237 E CB -0.120 29.602 29.700 0.036 0.000 0.738 237 E HN 0.338 nan 8.360 nan 0.000 0.459 238 S N -0.292 115.337 115.700 -0.117 0.000 2.436 238 S HA -0.023 4.444 4.470 -0.003 0.000 0.228 238 S C 2.152 176.712 174.600 -0.067 0.000 1.014 238 S CA 0.430 58.597 58.200 -0.055 0.000 0.950 238 S CB -0.377 62.799 63.200 -0.039 0.000 0.784 238 S HN 0.258 nan 8.310 nan 0.000 0.504 239 I N 0.336 120.813 120.570 -0.154 0.000 2.252 239 I HA -0.138 4.030 4.170 -0.003 0.000 0.245 239 I C 2.207 178.325 176.117 0.002 0.000 1.102 239 I CA 1.234 62.464 61.300 -0.116 0.000 1.385 239 I CB -0.415 37.479 38.000 -0.176 0.000 1.064 239 I HN 0.224 nan 8.210 nan 0.000 0.414 240 Y N 0.963 121.260 120.300 -0.005 0.000 2.181 240 Y HA -0.223 4.324 4.550 -0.004 0.000 0.288 240 Y C 2.631 178.533 175.900 0.004 0.000 1.146 240 Y CA 0.736 58.834 58.100 -0.002 0.000 1.164 240 Y CB -1.028 37.441 38.460 0.016 0.000 0.982 240 Y HN 0.253 nan 8.280 nan 0.000 0.515 241 Q N -1.399 118.494 119.800 0.156 0.000 2.436 241 Q HA -0.098 4.240 4.340 -0.003 0.000 0.209 241 Q C 2.281 178.316 176.000 0.058 0.000 0.965 241 Q CA 0.759 56.617 55.803 0.093 0.000 0.910 241 Q CB -0.701 28.076 28.738 0.065 0.000 0.980 241 Q HN 0.496 nan 8.270 nan 0.000 0.491 242 C N 0.316 119.647 119.300 0.051 0.000 2.432 242 C HA -0.033 4.425 4.460 -0.003 0.000 0.282 242 C C 1.512 176.520 174.990 0.031 0.000 1.388 242 C CA -0.573 58.463 59.018 0.030 0.000 1.777 242 C CB -0.672 27.077 27.740 0.015 0.000 1.882 242 C HN 0.413 nan 8.230 nan 0.000 0.520 243 C N 1.733 121.061 119.300 0.047 0.000 2.657 243 C HA 0.150 4.608 4.460 -0.003 0.000 0.404 243 C C 0.532 175.537 174.990 0.025 0.000 1.291 243 C CA -0.405 58.631 59.018 0.031 0.000 2.218 243 C CB -0.169 27.590 27.740 0.032 0.000 2.687 243 C HN 0.482 nan 8.230 nan 0.000 0.634 244 D N 2.036 122.444 120.400 0.014 0.000 2.342 244 D HA 0.358 4.996 4.640 -0.003 0.000 0.260 244 D C -0.533 175.777 176.300 0.017 0.000 1.278 244 D CA 0.497 54.505 54.000 0.014 0.000 0.910 244 D CB -0.020 40.784 40.800 0.007 0.000 1.079 244 D HN 0.382 nan 8.370 nan 0.000 0.496 245 L N 1.968 123.207 121.223 0.025 0.000 2.354 245 L HA 0.635 4.973 4.340 -0.003 0.000 0.264 245 L C 0.398 177.290 176.870 0.036 0.000 1.008 245 L CA -1.541 53.319 54.840 0.032 0.000 0.819 245 L CB 1.765 43.851 42.059 0.044 0.000 1.339 245 L HN 0.280 nan 8.230 nan 0.000 0.420 246 A N 1.933 124.779 122.820 0.044 0.000 2.511 246 A HA 0.296 4.614 4.320 -0.003 0.000 0.242 246 A C -1.715 175.904 177.584 0.059 0.000 1.069 246 A CA -0.821 51.245 52.037 0.050 0.000 0.763 246 A CB -0.145 18.891 19.000 0.059 0.000 1.001 246 A HN 0.624 nan 8.150 nan 0.000 0.498 247 P HA -0.245 nan 4.420 nan 0.000 0.219 247 P C 1.221 178.555 177.300 0.057 0.000 1.161 247 P CA 1.998 65.124 63.100 0.044 0.000 0.909 247 P CB 0.119 31.840 31.700 0.036 0.000 0.793 248 E N -0.965 119.291 120.200 0.093 0.000 2.085 248 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 248 E C 2.094 178.791 176.600 0.163 0.000 0.994 248 E CA 1.256 57.740 56.400 0.140 0.000 0.801 248 E CB -0.562 29.299 29.700 0.268 0.000 0.743 248 E HN 0.148 nan 8.360 nan 0.000 0.453 249 A N 1.650 124.583 122.820 0.188 0.000 1.892 249 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 249 A C 2.065 179.707 177.584 0.096 0.000 1.188 249 A CA 1.533 53.680 52.037 0.185 0.000 0.631 249 A CB -0.499 18.582 19.000 0.135 0.000 0.822 249 A HN 0.125 nan 8.150 nan 0.000 0.447 250 R N -1.207 119.332 120.500 0.064 0.000 2.091 250 R HA -0.197 4.141 4.340 -0.003 0.000 0.238 250 R C 2.505 178.811 176.300 0.011 0.000 1.136 250 R CA 1.737 57.863 56.100 0.044 0.000 0.959 250 R CB -0.363 29.958 30.300 0.034 0.000 0.856 250 R HN 0.690 nan 8.270 nan 0.000 0.437 251 Q N 0.790 120.577 119.800 -0.022 0.000 2.050 251 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 251 Q C 1.888 177.804 176.000 -0.140 0.000 0.980 251 Q CA 2.091 57.848 55.803 -0.078 0.000 0.840 251 Q CB -0.221 28.457 28.738 -0.100 0.000 0.898 251 Q HN 0.341 nan 8.270 nan 0.000 0.424 252 A N -0.376 122.326 122.820 -0.196 0.000 2.014 252 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 252 A C 2.015 179.526 177.584 -0.122 0.000 1.163 252 A CA 1.051 52.903 52.037 -0.309 0.000 0.652 252 A CB -0.467 18.198 19.000 -0.559 0.000 0.808 252 A HN 0.476 nan 8.150 nan 0.000 0.449 253 I N -0.820 119.742 120.570 -0.013 0.000 2.406 253 I HA -0.155 4.013 4.170 -0.003 0.000 0.249 253 I C 2.412 178.570 176.117 0.068 0.000 1.122 253 I CA 1.313 62.660 61.300 0.078 0.000 1.431 253 I CB -0.147 37.934 38.000 0.135 0.000 1.087 253 I HN 0.342 nan 8.210 nan 0.000 0.424 254 K N 0.849 121.262 120.400 0.022 0.000 2.009 254 K HA -0.245 4.073 4.320 -0.003 0.000 0.210 254 K C 2.373 178.950 176.600 -0.039 0.000 1.049 254 K CA 2.123 58.412 56.287 0.004 0.000 0.929 254 K CB -0.175 32.316 32.500 -0.014 0.000 0.714 254 K HN 0.190 nan 8.250 nan 0.000 0.440 255 S N 0.650 116.296 115.700 -0.089 0.000 2.348 255 S HA -0.122 4.346 4.470 -0.003 0.000 0.221 255 S C 2.094 176.594 174.600 -0.167 0.000 1.033 255 S CA 1.241 59.365 58.200 -0.128 0.000 1.010 255 S CB -0.441 62.657 63.200 -0.169 0.000 0.891 255 S HN 0.399 nan 8.310 nan 0.000 0.442 256 L N 0.883 121.976 121.223 -0.216 0.000 2.081 256 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 256 L C 2.869 179.412 176.870 -0.545 0.000 1.080 256 L CA 1.807 56.409 54.840 -0.397 0.000 0.754 256 L CB -1.145 40.669 42.059 -0.409 0.000 0.893 256 L HN 0.407 nan 8.230 nan 0.000 0.433 257 T N -1.139 113.291 114.554 -0.208 0.000 2.708 257 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 257 T C 1.806 176.486 174.700 -0.033 0.000 1.037 257 T CA 1.196 63.307 62.100 0.018 0.000 1.146 257 T CB -0.078 68.889 68.868 0.164 0.000 0.865 257 T HN 0.292 nan 8.240 nan 0.000 0.435 258 E N 0.891 121.055 120.200 -0.060 0.000 2.152 258 E HA 0.031 4.379 4.350 -0.003 0.000 0.192 258 E C 2.120 178.683 176.600 -0.061 0.000 0.983 258 E CA 0.791 57.165 56.400 -0.042 0.000 0.818 258 E CB -0.018 29.658 29.700 -0.040 0.000 0.758 258 E HN 0.441 nan 8.360 nan 0.000 0.467 259 R N -0.576 119.857 120.500 -0.113 0.000 2.362 259 R HA 0.185 4.523 4.340 -0.003 0.000 0.227 259 R C 1.346 177.566 176.300 -0.133 0.000 0.905 259 R CA 0.045 56.083 56.100 -0.103 0.000 1.067 259 R CB 0.649 30.885 30.300 -0.108 0.000 1.078 259 R HN 0.002 nan 8.270 nan 0.000 0.516 260 L N -2.664 118.445 121.223 -0.190 0.000 2.406 260 L HA 0.170 4.508 4.340 -0.003 0.000 0.228 260 L C 0.829 177.670 176.870 -0.048 0.000 1.081 260 L CA 0.516 55.243 54.840 -0.188 0.000 1.089 260 L CB 0.071 41.940 42.059 -0.316 0.000 2.191 260 L HN -0.144 nan 8.230 nan 0.000 0.520 261 Y N 1.286 121.582 120.300 -0.006 0.000 2.263 261 Y HA 0.032 4.580 4.550 -0.004 0.000 0.292 261 Y C 2.463 178.346 175.900 -0.028 0.000 1.130 261 Y CA 1.429 59.530 58.100 0.001 0.000 1.179 261 Y CB -0.869 37.613 38.460 0.038 0.000 0.998 261 Y HN 0.351 nan 8.280 nan 0.000 0.532 262 I N -2.850 117.786 120.570 0.111 0.000 2.617 262 I HA 0.329 4.497 4.170 -0.003 0.000 0.256 262 I C 1.172 177.276 176.117 -0.022 0.000 1.167 262 I CA 1.210 62.532 61.300 0.037 0.000 1.469 262 I CB -0.325 37.691 38.000 0.027 0.000 1.098 262 I HN 0.096 nan 8.210 nan 0.000 0.436 263 G N -0.361 108.407 108.800 -0.053 0.000 2.364 263 G HA2 0.519 4.477 3.960 -0.003 0.000 0.286 263 G HA3 0.519 4.477 3.960 -0.003 0.000 0.286 263 G C -0.702 174.016 174.900 -0.304 0.000 1.241 263 G CA -0.169 44.830 45.100 -0.167 0.000 0.887 263 G HN 0.826 nan 8.290 nan 0.000 0.484 264 G N -1.121 107.218 108.800 -0.769 0.000 2.339 264 G HA2 0.525 4.483 3.960 -0.003 0.000 0.381 264 G HA3 0.525 4.483 3.960 -0.003 0.000 0.381 264 G C -3.428 170.768 174.900 -1.174 0.000 1.400 264 G CA 0.053 44.651 45.100 -0.838 0.000 1.002 264 G HN 0.826 nan 8.290 nan 0.000 0.633 265 P HA 0.511 nan 4.420 nan 0.000 0.274 265 P C -0.176 176.997 177.300 -0.213 0.000 1.231 265 P CA -0.154 62.779 63.100 -0.278 0.000 0.790 265 P CB 0.968 32.651 31.700 -0.028 0.000 0.951 266 L N 1.249 122.398 121.223 -0.122 0.000 2.313 266 L HA 0.715 5.053 4.340 -0.003 0.000 0.268 266 L C 0.383 177.234 176.870 -0.031 0.000 1.010 266 L CA -0.414 54.381 54.840 -0.074 0.000 0.814 266 L CB 1.728 43.773 42.059 -0.024 0.000 1.304 266 L HN 0.313 nan 8.230 nan 0.000 0.441 267 T N 0.321 114.851 114.554 -0.040 0.000 3.705 267 T HA 0.201 4.548 4.350 -0.003 0.000 0.342 267 T C -0.751 173.927 174.700 -0.037 0.000 1.043 267 T CA -0.977 61.107 62.100 -0.026 0.000 1.071 267 T CB 1.181 70.026 68.868 -0.039 0.000 1.124 267 T HN 0.743 nan 8.240 nan 0.000 0.467 268 N N 1.090 119.789 118.700 -0.002 0.000 2.317 268 N HA 0.139 4.877 4.740 -0.003 0.000 0.245 268 N C 1.592 177.097 175.510 -0.007 0.000 1.294 268 N CA 0.067 53.118 53.050 0.001 0.000 0.924 268 N CB 0.284 38.786 38.487 0.025 0.000 1.186 268 N HN 0.448 nan 8.380 nan 0.000 0.495 269 S N -1.426 114.279 115.700 0.008 0.000 2.442 269 S HA -0.097 4.371 4.470 -0.003 0.000 0.236 269 S C 0.814 175.420 174.600 0.010 0.000 1.007 269 S CA 0.608 58.818 58.200 0.018 0.000 0.965 269 S CB -0.299 62.925 63.200 0.041 0.000 0.773 269 S HN 0.507 nan 8.310 nan 0.000 0.504 270 K N 1.371 121.776 120.400 0.009 0.000 2.500 270 K HA 0.323 4.641 4.320 -0.003 0.000 0.206 270 K C 1.005 177.604 176.600 -0.001 0.000 1.034 270 K CA 0.279 56.569 56.287 0.005 0.000 1.179 270 K CB -0.519 31.986 32.500 0.010 0.000 0.884 270 K HN 0.540 nan 8.250 nan 0.000 0.493 271 G N 1.904 110.700 108.800 -0.006 0.000 2.298 271 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.287 271 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.287 271 G C -0.496 174.403 174.900 -0.002 0.000 1.075 271 G CA 0.017 45.110 45.100 -0.012 0.000 0.960 271 G HN 0.412 nan 8.290 nan 0.000 0.502 272 Q N -0.660 119.145 119.800 0.007 0.000 2.330 272 Q HA 0.346 4.684 4.340 -0.003 0.000 0.269 272 Q C 0.002 176.020 176.000 0.030 0.000 1.022 272 Q CA -1.080 54.735 55.803 0.020 0.000 0.796 272 Q CB 1.250 30.003 28.738 0.026 0.000 1.271 272 Q HN 0.196 nan 8.270 nan 0.000 0.450 273 N N 1.683 120.403 118.700 0.034 0.000 2.383 273 N HA -0.057 4.681 4.740 -0.003 0.000 0.295 273 N C 0.098 175.652 175.510 0.072 0.000 1.281 273 N CA 0.115 53.192 53.050 0.045 0.000 1.048 273 N CB -0.030 38.484 38.487 0.044 0.000 1.455 273 N HN 0.645 nan 8.380 nan 0.000 0.488 274 C N 2.060 121.411 119.300 0.086 0.000 2.449 274 C HA 0.236 4.694 4.460 -0.003 0.000 0.283 274 C C 1.441 176.541 174.990 0.182 0.000 1.453 274 C CA 1.012 60.129 59.018 0.165 0.000 1.779 274 C CB -1.787 26.067 27.740 0.191 0.000 1.779 274 C HN 0.911 nan 8.230 nan 0.000 0.546 275 G N -1.925 106.921 108.800 0.077 0.000 2.265 275 G HA2 0.078 4.035 3.960 -0.003 0.000 0.246 275 G HA3 0.078 4.035 3.960 -0.003 0.000 0.246 275 G C -1.503 173.408 174.900 0.018 0.000 1.299 275 G CA -0.283 44.824 45.100 0.011 0.000 1.117 275 G HN 0.126 nan 8.290 nan 0.000 0.485 276 Y N 0.536 120.701 120.300 -0.226 0.000 2.576 276 Y HA 0.805 5.353 4.550 -0.004 0.000 0.346 276 Y C 0.104 175.847 175.900 -0.262 0.000 1.018 276 Y CA -0.803 57.181 58.100 -0.194 0.000 1.050 276 Y CB 2.075 40.436 38.460 -0.165 0.000 1.280 276 Y HN 0.759 nan 8.280 nan 0.000 0.474 277 R N 3.240 123.453 120.500 -0.478 0.000 2.599 277 R HA 0.546 4.884 4.340 -0.003 0.000 0.295 277 R C -0.867 175.198 176.300 -0.391 0.000 0.963 277 R CA -0.609 55.164 56.100 -0.545 0.000 0.883 277 R CB 1.205 31.202 30.300 -0.506 0.000 1.171 277 R HN 0.914 nan 8.270 nan 0.000 0.450 278 R N 2.558 122.806 120.500 -0.420 0.000 2.629 278 R HA 0.214 4.552 4.340 -0.003 0.000 0.386 278 R C -0.435 175.697 176.300 -0.280 0.000 1.071 278 R CA -0.199 55.764 56.100 -0.228 0.000 1.104 278 R CB 0.465 30.692 30.300 -0.121 0.000 1.370 278 R HN 0.773 nan 8.270 nan 0.000 0.574 279 C N -1.902 117.153 119.300 -0.407 0.000 3.256 279 C HA 0.620 5.078 4.460 -0.003 0.000 0.361 279 C C -0.083 174.791 174.990 -0.194 0.000 1.665 279 C CA -1.582 57.260 59.018 -0.294 0.000 1.445 279 C CB 1.100 28.632 27.740 -0.346 0.000 2.144 279 C HN 0.285 nan 8.230 nan 0.000 0.448 280 R N 1.146 121.586 120.500 -0.099 0.000 2.537 280 R HA 0.426 4.764 4.340 -0.003 0.000 0.281 280 R C 0.102 176.418 176.300 0.027 0.000 0.988 280 R CA 1.069 57.163 56.100 -0.011 0.000 1.077 280 R CB -0.216 30.105 30.300 0.034 0.000 0.932 280 R HN 1.154 nan 8.270 nan 0.000 0.409 281 A N 3.446 126.301 122.820 0.060 0.000 2.363 281 A HA 0.242 4.560 4.320 -0.003 0.000 0.270 281 A C 1.022 178.688 177.584 0.137 0.000 1.121 281 A CA 0.080 52.179 52.037 0.103 0.000 0.800 281 A CB 0.579 19.648 19.000 0.114 0.000 1.052 281 A HN 1.010 nan 8.150 nan 0.000 0.493 282 S N 1.915 117.716 115.700 0.168 0.000 2.461 282 S HA 0.050 4.518 4.470 -0.003 0.000 0.228 282 S C 1.188 175.886 174.600 0.164 0.000 1.005 282 S CA 0.915 59.218 58.200 0.171 0.000 0.942 282 S CB 0.007 63.318 63.200 0.186 0.000 0.776 282 S HN 1.221 nan 8.310 nan 0.000 0.514 283 G N 1.636 110.553 108.800 0.194 0.000 3.690 283 G HA2 0.487 4.445 3.960 -0.003 0.000 0.283 283 G HA3 0.487 4.445 3.960 -0.003 0.000 0.283 283 G C 0.202 175.224 174.900 0.204 0.000 1.057 283 G CA 0.119 45.353 45.100 0.222 0.000 0.821 283 G HN 0.540 nan 8.290 nan 0.000 0.526 284 V N -2.331 117.686 119.914 0.171 0.000 3.211 284 V HA 0.599 4.717 4.120 -0.003 0.000 0.319 284 V C 1.521 177.678 176.094 0.106 0.000 1.096 284 V CA -0.820 61.590 62.300 0.182 0.000 1.029 284 V CB 1.542 33.527 31.823 0.270 0.000 1.137 284 V HN 0.019 nan 8.190 nan 0.000 0.453 285 L N 1.398 122.688 121.223 0.112 0.000 2.131 285 L HA 0.039 4.377 4.340 -0.003 0.000 0.206 285 L C 2.294 179.140 176.870 -0.041 0.000 1.087 285 L CA 2.594 57.461 54.840 0.045 0.000 0.767 285 L CB -0.635 41.473 42.059 0.082 0.000 0.917 285 L HN 1.042 nan 8.230 nan 0.000 0.441 286 T N -4.780 109.696 114.554 -0.130 0.000 3.284 286 T HA -0.012 4.336 4.350 -0.003 0.000 0.252 286 T C 1.441 176.082 174.700 -0.098 0.000 1.144 286 T CA 0.863 62.847 62.100 -0.193 0.000 1.021 286 T CB -0.794 67.800 68.868 -0.455 0.000 0.984 286 T HN 0.278 nan 8.240 nan 0.000 0.545 287 T N 1.449 115.975 114.554 -0.046 0.000 2.770 287 T HA -0.049 4.299 4.350 -0.003 0.000 0.258 287 T C 2.254 176.988 174.700 0.056 0.000 1.039 287 T CA 1.344 63.459 62.100 0.024 0.000 1.143 287 T CB -0.475 68.428 68.868 0.059 0.000 0.866 287 T HN 0.522 nan 8.240 nan 0.000 0.428 288 S N 0.029 115.726 115.700 -0.006 0.000 2.355 288 S HA -0.149 4.319 4.470 -0.003 0.000 0.222 288 S C 2.450 177.075 174.600 0.040 0.000 1.031 288 S CA 1.418 59.589 58.200 -0.048 0.000 0.993 288 S CB -0.939 62.092 63.200 -0.282 0.000 0.859 288 S HN 0.636 nan 8.310 nan 0.000 0.453 289 C N 1.218 120.530 119.300 0.020 0.000 2.413 289 C HA 0.051 4.509 4.460 -0.003 0.000 0.277 289 C C 2.847 177.920 174.990 0.138 0.000 1.228 289 C CA 1.206 60.273 59.018 0.083 0.000 1.731 289 C CB -1.798 25.954 27.740 0.020 0.000 2.042 289 C HN 0.728 nan 8.230 nan 0.000 0.468 290 G N 0.426 109.300 108.800 0.125 0.000 2.421 290 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 290 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 290 G C 1.506 176.528 174.900 0.202 0.000 1.171 290 G CA 1.085 46.262 45.100 0.130 0.000 0.775 290 G HN 0.602 nan 8.290 nan 0.000 0.543 291 N N 0.486 119.341 118.700 0.258 0.000 2.120 291 N HA -0.088 4.650 4.740 -0.003 0.000 0.188 291 N C 2.399 178.054 175.510 0.243 0.000 1.024 291 N CA 1.688 54.978 53.050 0.400 0.000 0.852 291 N CB -0.847 37.856 38.487 0.360 0.000 1.003 291 N HN 0.248 nan 8.380 nan 0.000 0.424 292 T N 1.946 116.631 114.554 0.218 0.000 2.708 292 T HA -0.029 4.319 4.350 -0.003 0.000 0.266 292 T C 2.194 177.030 174.700 0.226 0.000 1.037 292 T CA 0.675 62.914 62.100 0.231 0.000 1.146 292 T CB -0.362 68.725 68.868 0.365 0.000 0.865 292 T HN 0.110 nan 8.240 nan 0.000 0.435 293 L N 0.593 121.932 121.223 0.193 0.000 1.989 293 L HA -0.157 4.181 4.340 -0.003 0.000 0.211 293 L C 2.974 179.967 176.870 0.205 0.000 1.071 293 L CA 1.442 56.379 54.840 0.161 0.000 0.749 293 L CB -0.926 41.183 42.059 0.084 0.000 0.890 293 L HN 0.291 nan 8.230 nan 0.000 0.431 294 T N -1.503 113.181 114.554 0.217 0.000 2.746 294 T HA -0.251 4.097 4.350 -0.003 0.000 0.267 294 T C 1.989 176.873 174.700 0.305 0.000 1.039 294 T CA 1.436 63.682 62.100 0.243 0.000 1.142 294 T CB -0.534 68.509 68.868 0.291 0.000 0.866 294 T HN 0.487 nan 8.240 nan 0.000 0.444 295 C N 0.766 120.281 119.300 0.358 0.000 2.436 295 C HA -0.124 4.334 4.460 -0.003 0.000 0.277 295 C C 2.416 177.530 174.990 0.205 0.000 1.241 295 C CA 0.785 59.960 59.018 0.260 0.000 1.721 295 C CB -1.437 26.324 27.740 0.035 0.000 2.043 295 C HN 0.660 nan 8.230 nan 0.000 0.472 296 Y N 1.364 121.718 120.300 0.090 0.000 2.128 296 Y HA -0.166 4.382 4.550 -0.004 0.000 0.284 296 Y C 2.157 178.077 175.900 0.033 0.000 1.154 296 Y CA 2.238 60.377 58.100 0.064 0.000 1.149 296 Y CB -0.735 37.761 38.460 0.059 0.000 0.976 296 Y HN 0.369 nan 8.280 nan 0.000 0.505 297 L N 1.151 122.366 121.223 -0.014 0.000 1.989 297 L HA -0.200 4.138 4.340 -0.003 0.000 0.211 297 L C 2.170 178.906 176.870 -0.223 0.000 1.071 297 L CA 2.160 56.872 54.840 -0.213 0.000 0.749 297 L CB -0.974 40.958 42.059 -0.212 0.000 0.890 297 L HN 0.182 nan 8.230 nan 0.000 0.431 298 K N -0.276 120.091 120.400 -0.055 0.000 2.063 298 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 298 K C 2.105 178.741 176.600 0.061 0.000 1.048 298 K CA 1.465 57.770 56.287 0.029 0.000 0.928 298 K CB -0.513 32.120 32.500 0.222 0.000 0.713 298 K HN 0.527 nan 8.250 nan 0.000 0.442 299 A N 1.019 123.861 122.820 0.037 0.000 1.933 299 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 299 A C 2.184 179.832 177.584 0.106 0.000 1.175 299 A CA 1.840 53.944 52.037 0.112 0.000 0.628 299 A CB -0.437 18.659 19.000 0.159 0.000 0.814 299 A HN 0.181 nan 8.150 nan 0.000 0.444 300 S N -0.133 115.504 115.700 -0.106 0.000 2.357 300 S HA 0.036 4.504 4.470 -0.003 0.000 0.221 300 S C 2.363 176.940 174.600 -0.037 0.000 1.031 300 S CA 1.019 59.135 58.200 -0.140 0.000 0.982 300 S CB -0.505 62.469 63.200 -0.377 0.000 0.853 300 S HN 0.796 nan 8.310 nan 0.000 0.458 301 A N 1.858 124.655 122.820 -0.038 0.000 1.883 301 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 301 A C 2.363 180.029 177.584 0.136 0.000 1.186 301 A CA 1.923 54.005 52.037 0.076 0.000 0.624 301 A CB -1.193 17.830 19.000 0.038 0.000 0.822 301 A HN 0.530 nan 8.150 nan 0.000 0.444 302 A N -1.239 121.668 122.820 0.145 0.000 1.972 302 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 302 A C 2.274 179.921 177.584 0.105 0.000 1.169 302 A CA 1.582 53.562 52.037 -0.094 0.000 0.635 302 A CB -1.277 17.271 19.000 -0.753 0.000 0.810 302 A HN 0.615 nan 8.150 nan 0.000 0.446 303 C N -0.857 118.625 119.300 0.305 0.000 2.413 303 C HA -0.117 4.341 4.460 -0.003 0.000 0.276 303 C C 2.856 177.892 174.990 0.077 0.000 1.248 303 C CA 1.272 60.458 59.018 0.281 0.000 1.742 303 C CB -1.288 26.552 27.740 0.166 0.000 2.017 303 C HN 0.598 nan 8.230 nan 0.000 0.481 304 R N 0.490 120.955 120.500 -0.059 0.000 2.153 304 R HA 0.016 4.354 4.340 -0.003 0.000 0.218 304 R C 2.331 178.363 176.300 -0.446 0.000 1.072 304 R CA 1.202 57.160 56.100 -0.236 0.000 0.990 304 R CB -0.326 29.808 30.300 -0.277 0.000 0.889 304 R HN 0.539 nan 8.270 nan 0.000 0.452 305 A N 1.241 123.822 122.820 -0.398 0.000 1.897 305 A HA -0.004 4.314 4.320 -0.003 0.000 0.215 305 A C 2.236 179.779 177.584 -0.069 0.000 1.181 305 A CA 1.421 53.310 52.037 -0.247 0.000 0.620 305 A CB -0.393 18.539 19.000 -0.114 0.000 0.821 305 A HN 0.334 nan 8.150 nan 0.000 0.443 306 A N -1.200 121.626 122.820 0.010 0.000 2.209 306 A HA 0.124 4.442 4.320 -0.003 0.000 0.212 306 A C 1.029 178.645 177.584 0.053 0.000 1.158 306 A CA 1.084 53.167 52.037 0.078 0.000 0.742 306 A CB -0.299 18.831 19.000 0.217 0.000 0.790 306 A HN 0.405 nan 8.150 nan 0.000 0.472 307 K N -1.295 119.115 120.400 0.018 0.000 3.160 307 K HA -0.180 4.138 4.320 -0.003 0.000 0.280 307 K C -0.469 176.150 176.600 0.032 0.000 1.154 307 K CA 0.657 56.954 56.287 0.017 0.000 0.822 307 K CB -2.539 29.974 32.500 0.021 0.000 1.239 307 K HN 0.569 nan 8.250 nan 0.000 0.489 308 L N 1.398 122.651 121.223 0.051 0.000 2.540 308 L HA 0.006 4.344 4.340 -0.003 0.000 0.276 308 L C 1.447 178.329 176.870 0.020 0.000 1.212 308 L CA 0.543 55.409 54.840 0.044 0.000 0.893 308 L CB 0.186 42.281 42.059 0.060 0.000 1.138 308 L HN 0.152 nan 8.230 nan 0.000 0.491 309 Q N 1.964 121.769 119.800 0.008 0.000 2.299 309 Q HA -0.011 4.327 4.340 -0.003 0.000 0.246 309 Q C -0.184 175.805 176.000 -0.019 0.000 0.935 309 Q CA -0.417 55.383 55.803 -0.005 0.000 0.887 309 Q CB 0.957 29.689 28.738 -0.009 0.000 1.223 309 Q HN 0.525 nan 8.270 nan 0.000 0.439 310 D N 1.099 121.488 120.400 -0.019 0.000 2.956 310 D HA -0.215 4.423 4.640 -0.003 0.000 0.206 310 D C -1.132 175.146 176.300 -0.038 0.000 1.269 310 D CA 0.341 54.325 54.000 -0.027 0.000 0.694 310 D CB -0.698 40.079 40.800 -0.039 0.000 0.910 310 D HN 0.381 nan 8.370 nan 0.000 0.389 311 C N 1.328 120.615 119.300 -0.022 0.000 2.534 311 C HA 0.666 5.124 4.460 -0.003 0.000 0.385 311 C C 0.598 175.577 174.990 -0.019 0.000 1.264 311 C CA -0.035 58.965 59.018 -0.030 0.000 2.342 311 C CB 1.005 28.738 27.740 -0.012 0.000 2.564 311 C HN 0.589 nan 8.230 nan 0.000 0.603 312 T N 4.893 119.425 114.554 -0.036 0.000 3.032 312 T HA 0.449 4.797 4.350 -0.003 0.000 0.312 312 T C -0.761 173.953 174.700 0.023 0.000 1.078 312 T CA -0.320 61.786 62.100 0.011 0.000 1.028 312 T CB 1.079 69.919 68.868 -0.046 0.000 1.091 312 T HN 0.570 nan 8.240 nan 0.000 0.457 313 M N 2.931 122.611 119.600 0.133 0.000 2.598 313 M HA 0.703 5.181 4.480 -0.003 0.000 0.317 313 M C -1.460 174.993 176.300 0.255 0.000 1.179 313 M CA -1.155 54.227 55.300 0.137 0.000 0.936 313 M CB 2.233 34.924 32.600 0.151 0.000 1.713 313 M HN 0.355 nan 8.290 nan 0.000 0.460 314 L N 2.357 123.686 121.223 0.175 0.000 2.439 314 L HA 0.651 4.989 4.340 -0.003 0.000 0.270 314 L C -1.618 175.297 176.870 0.074 0.000 0.972 314 L CA -0.447 54.495 54.840 0.170 0.000 0.836 314 L CB 1.984 44.164 42.059 0.202 0.000 1.255 314 L HN 0.478 nan 8.230 nan 0.000 0.404 315 V N 3.945 123.886 119.914 0.045 0.000 2.443 315 V HA 0.552 4.670 4.120 -0.003 0.000 0.293 315 V C -0.787 175.235 176.094 -0.119 0.000 1.021 315 V CA -0.639 61.676 62.300 0.025 0.000 0.848 315 V CB 1.697 33.611 31.823 0.151 0.000 0.998 315 V HN 0.768 nan 8.190 nan 0.000 0.424 316 N N 4.097 122.679 118.700 -0.198 0.000 2.706 316 N HA 0.639 5.377 4.740 -0.003 0.000 0.240 316 N C 0.692 176.170 175.510 -0.053 0.000 1.039 316 N CA 0.623 53.417 53.050 -0.427 0.000 0.888 316 N CB 1.661 39.722 38.487 -0.711 0.000 1.128 316 N HN 1.053 nan 8.380 nan 0.000 0.512 317 G N 2.431 111.341 108.800 0.183 0.000 2.561 317 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.289 317 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.289 317 G C 0.560 175.349 174.900 -0.185 0.000 1.169 317 G CA 0.657 45.808 45.100 0.085 0.000 0.980 317 G HN 0.582 nan 8.290 nan 0.000 0.550 318 D N 1.652 121.845 120.400 -0.346 0.000 2.350 318 D HA 0.133 4.771 4.640 -0.003 0.000 0.213 318 D C 0.355 176.602 176.300 -0.089 0.000 1.031 318 D CA 0.884 54.590 54.000 -0.490 0.000 0.861 318 D CB -0.384 40.009 40.800 -0.678 0.000 0.926 318 D HN 0.493 nan 8.370 nan 0.000 0.520 319 D N 0.646 121.026 120.400 -0.033 0.000 2.343 319 D HA 0.380 5.017 4.640 -0.003 0.000 0.255 319 D C -0.511 175.807 176.300 0.031 0.000 1.187 319 D CA -0.137 53.879 54.000 0.027 0.000 0.875 319 D CB 1.327 42.130 40.800 0.005 0.000 1.136 319 D HN 0.124 nan 8.370 nan 0.000 0.469 320 L N 3.063 124.340 121.223 0.090 0.000 2.408 320 L HA 0.590 4.928 4.340 -0.003 0.000 0.268 320 L C -1.637 175.235 176.870 0.003 0.000 0.986 320 L CA -0.719 54.163 54.840 0.070 0.000 0.820 320 L CB 1.926 44.064 42.059 0.131 0.000 1.303 320 L HN 0.198 nan 8.230 nan 0.000 0.411 321 V N 5.011 124.884 119.914 -0.069 0.000 2.555 321 V HA 0.646 4.764 4.120 -0.003 0.000 0.302 321 V C -0.631 175.276 176.094 -0.311 0.000 1.038 321 V CA -0.652 61.535 62.300 -0.189 0.000 0.887 321 V CB 1.937 33.694 31.823 -0.110 0.000 0.991 321 V HN 0.549 nan 8.190 nan 0.000 0.434 322 V N 5.997 125.513 119.914 -0.663 0.000 2.487 322 V HA 0.563 4.681 4.120 -0.003 0.000 0.298 322 V C -0.408 175.411 176.094 -0.459 0.000 1.028 322 V CA -0.402 61.514 62.300 -0.640 0.000 0.860 322 V CB 1.787 32.986 31.823 -1.040 0.000 0.991 322 V HN 0.688 nan 8.190 nan 0.000 0.427 323 I N 5.095 125.526 120.570 -0.232 0.000 2.433 323 I HA 0.751 4.919 4.170 -0.003 0.000 0.292 323 I C -0.090 175.942 176.117 -0.142 0.000 1.001 323 I CA -0.353 60.863 61.300 -0.139 0.000 1.119 323 I CB 1.762 39.725 38.000 -0.062 0.000 1.289 323 I HN 0.873 nan 8.210 nan 0.000 0.438 324 C N 2.226 121.439 119.300 -0.144 0.000 3.336 324 C HA 0.556 5.014 4.460 -0.003 0.000 0.339 324 C C -0.732 174.174 174.990 -0.140 0.000 1.468 324 C CA -0.960 57.989 59.018 -0.114 0.000 1.287 324 C CB 1.797 29.501 27.740 -0.061 0.000 1.682 324 C HN 0.651 nan 8.230 nan 0.000 0.451 325 E N 1.729 121.869 120.200 -0.100 0.000 2.316 325 E HA 0.293 4.641 4.350 -0.003 0.000 0.275 325 E C 0.221 176.796 176.600 -0.041 0.000 1.029 325 E CA 0.435 56.779 56.400 -0.092 0.000 0.871 325 E CB 1.618 31.277 29.700 -0.069 0.000 1.022 325 E HN 0.748 nan 8.360 nan 0.000 0.418 326 S N 1.650 117.340 115.700 -0.017 0.000 2.562 326 S HA 0.221 4.689 4.470 -0.003 0.000 0.281 326 S C 0.625 175.250 174.600 0.042 0.000 1.333 326 S CA 0.165 58.408 58.200 0.073 0.000 1.052 326 S CB 0.716 64.018 63.200 0.171 0.000 0.884 326 S HN 0.535 nan 8.310 nan 0.000 0.506 327 A N 3.336 126.190 122.820 0.056 0.000 2.390 327 A HA 0.660 4.978 4.320 -0.003 0.000 0.232 327 A C 0.972 178.571 177.584 0.025 0.000 1.233 327 A CA 0.332 52.387 52.037 0.030 0.000 0.907 327 A CB -0.785 18.232 19.000 0.028 0.000 0.967 327 A HN 1.879 nan 8.150 nan 0.000 0.512 328 G N -2.280 106.541 108.800 0.036 0.000 2.357 328 G HA2 0.111 4.069 3.960 -0.003 0.000 0.643 328 G HA3 0.111 4.069 3.960 -0.003 0.000 0.643 328 G C 0.328 175.245 174.900 0.028 0.000 1.358 328 G CA -0.053 45.050 45.100 0.006 0.000 0.986 328 G HN 0.121 nan 8.290 nan 0.000 0.620 329 T N 0.318 114.861 114.554 -0.019 0.000 2.643 329 T HA -0.101 4.247 4.350 -0.003 0.000 0.264 329 T C 2.446 177.179 174.700 0.055 0.000 1.045 329 T CA 2.176 64.279 62.100 0.005 0.000 1.155 329 T CB -0.230 68.610 68.868 -0.047 0.000 0.863 329 T HN 0.467 nan 8.240 nan 0.000 0.420 330 Q N 0.650 120.466 119.800 0.026 0.000 2.123 330 Q HA -0.049 4.289 4.340 -0.003 0.000 0.199 330 Q C 2.337 178.356 176.000 0.032 0.000 0.966 330 Q CA 1.221 57.040 55.803 0.027 0.000 0.845 330 Q CB -0.336 28.410 28.738 0.013 0.000 0.907 330 Q HN 0.571 nan 8.270 nan 0.000 0.439 331 E N 0.960 121.179 120.200 0.032 0.000 2.085 331 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 331 E C 1.659 178.285 176.600 0.043 0.000 0.994 331 E CA 1.333 57.753 56.400 0.032 0.000 0.801 331 E CB -0.062 29.655 29.700 0.028 0.000 0.743 331 E HN 0.292 nan 8.360 nan 0.000 0.453 332 D N -0.058 120.383 120.400 0.068 0.000 2.097 332 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 332 D C 1.927 178.250 176.300 0.037 0.000 0.984 332 D CA 1.380 55.425 54.000 0.075 0.000 0.826 332 D CB -0.413 40.480 40.800 0.155 0.000 0.973 332 D HN 0.187 nan 8.370 nan 0.000 0.460 333 A N 1.413 124.262 122.820 0.049 0.000 1.873 333 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 333 A C 2.348 179.932 177.584 -0.001 0.000 1.193 333 A CA 2.876 54.924 52.037 0.018 0.000 0.629 333 A CB -0.943 18.076 19.000 0.032 0.000 0.826 333 A HN 0.258 nan 8.150 nan 0.000 0.447 334 A N 0.169 122.995 122.820 0.011 0.000 1.858 334 A HA -0.129 4.188 4.320 -0.003 0.000 0.216 334 A C 2.543 180.134 177.584 0.012 0.000 1.190 334 A CA 2.766 54.809 52.037 0.010 0.000 0.617 334 A CB -1.226 17.782 19.000 0.014 0.000 0.827 334 A HN 1.203 nan 8.150 nan 0.000 0.443 335 S N -0.675 115.036 115.700 0.019 0.000 2.419 335 S HA -0.112 4.356 4.470 -0.003 0.000 0.235 335 S C 1.679 176.304 174.600 0.041 0.000 1.019 335 S CA 1.575 59.797 58.200 0.035 0.000 0.982 335 S CB -0.468 62.757 63.200 0.041 0.000 0.789 335 S HN 0.251 nan 8.310 nan 0.000 0.490 336 L N 1.401 122.609 121.223 -0.026 0.000 2.179 336 L HA 0.201 4.539 4.340 -0.003 0.000 0.208 336 L C 2.808 179.679 176.870 0.003 0.000 1.096 336 L CA 1.210 55.986 54.840 -0.106 0.000 0.779 336 L CB -0.399 41.489 42.059 -0.284 0.000 0.922 336 L HN 0.250 nan 8.230 nan 0.000 0.443 337 R N -1.485 119.017 120.500 0.003 0.000 2.092 337 R HA -0.090 4.248 4.340 -0.003 0.000 0.231 337 R C 2.115 178.434 176.300 0.032 0.000 1.119 337 R CA 1.281 57.392 56.100 0.018 0.000 0.970 337 R CB -0.550 29.752 30.300 0.002 0.000 0.864 337 R HN 0.195 nan 8.270 nan 0.000 0.440 338 V N 0.753 120.691 119.914 0.039 0.000 2.453 338 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 338 V C 1.896 178.005 176.094 0.024 0.000 1.048 338 V CA 1.486 63.800 62.300 0.023 0.000 1.049 338 V CB -0.517 31.323 31.823 0.029 0.000 0.672 338 V HN 0.204 nan 8.190 nan 0.000 0.457 339 F N 1.530 121.451 119.950 -0.049 0.000 2.134 339 F HA -0.204 4.321 4.527 -0.004 0.000 0.299 339 F C 2.347 178.128 175.800 -0.033 0.000 1.097 339 F CA 2.230 60.207 58.000 -0.039 0.000 1.264 339 F CB -0.439 38.545 39.000 -0.026 0.000 1.001 339 F HN 0.119 nan 8.300 nan 0.000 0.479 340 T N -0.023 114.593 114.554 0.103 0.000 2.857 340 T HA -0.146 4.202 4.350 -0.003 0.000 0.266 340 T C 1.647 176.319 174.700 -0.046 0.000 1.048 340 T CA 1.583 63.743 62.100 0.101 0.000 1.139 340 T CB -0.291 68.697 68.868 0.199 0.000 0.874 340 T HN 0.359 nan 8.240 nan 0.000 0.455 341 E N 1.362 121.519 120.200 -0.071 0.000 2.085 341 E HA -0.080 4.268 4.350 -0.003 0.000 0.194 341 E C 2.531 179.000 176.600 -0.220 0.000 0.994 341 E CA 1.103 57.439 56.400 -0.106 0.000 0.801 341 E CB -0.256 29.396 29.700 -0.080 0.000 0.743 341 E HN 0.477 nan 8.360 nan 0.000 0.453 342 A N 1.095 123.727 122.820 -0.313 0.000 1.877 342 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 342 A C 2.161 179.268 177.584 -0.795 0.000 1.186 342 A CA 1.295 53.007 52.037 -0.541 0.000 0.620 342 A CB -0.333 18.393 19.000 -0.456 0.000 0.822 342 A HN 0.126 nan 8.150 nan 0.000 0.443 343 M N -0.267 118.999 119.600 -0.558 0.000 2.159 343 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 343 M C 2.174 178.379 176.300 -0.158 0.000 1.063 343 M CA 2.018 57.116 55.300 -0.337 0.000 1.110 343 M CB -1.768 30.620 32.600 -0.352 0.000 1.374 343 M HN 0.476 nan 8.290 nan 0.000 0.411 344 T N -0.114 114.356 114.554 -0.140 0.000 2.746 344 T HA -0.126 4.222 4.350 -0.003 0.000 0.267 344 T C 1.924 176.569 174.700 -0.092 0.000 1.039 344 T CA 1.202 63.268 62.100 -0.056 0.000 1.142 344 T CB -0.214 68.629 68.868 -0.041 0.000 0.866 344 T HN 0.363 nan 8.240 nan 0.000 0.444 345 R N 0.189 120.558 120.500 -0.219 0.000 2.127 345 R HA -0.070 4.268 4.340 -0.003 0.000 0.238 345 R C 1.315 177.563 176.300 -0.087 0.000 1.134 345 R CA 1.164 57.145 56.100 -0.198 0.000 0.975 345 R CB -0.305 29.816 30.300 -0.299 0.000 0.865 345 R HN 0.430 nan 8.270 nan 0.000 0.447 346 Y N 0.713 120.983 120.300 -0.050 0.000 2.471 346 Y HA 0.051 4.598 4.550 -0.003 0.000 0.321 346 Y C 1.059 176.952 175.900 -0.012 0.000 1.195 346 Y CA -0.067 57.998 58.100 -0.058 0.000 1.272 346 Y CB -0.772 37.682 38.460 -0.010 0.000 1.097 346 Y HN 0.173 nan 8.280 nan 0.000 0.507 347 S N -1.784 113.984 115.700 0.114 0.000 2.857 347 S HA -0.238 4.230 4.470 -0.003 0.000 0.268 347 S C 0.236 174.918 174.600 0.137 0.000 1.297 347 S CA 0.574 58.838 58.200 0.108 0.000 1.280 347 S CB -1.885 61.370 63.200 0.092 0.000 1.562 347 S HN 0.827 nan 8.310 nan 0.000 0.661 348 A N 1.955 124.877 122.820 0.169 0.000 2.786 348 A HA 0.738 5.056 4.320 -0.003 0.000 0.346 348 A C -1.868 175.885 177.584 0.282 0.000 1.265 348 A CA -1.278 50.911 52.037 0.252 0.000 0.858 348 A CB 0.850 20.063 19.000 0.356 0.000 1.118 348 A HN 0.475 nan 8.150 nan 0.000 0.482 349 P HA 0.458 nan 4.420 nan 0.000 0.278 349 P C -3.028 174.367 177.300 0.158 0.000 1.258 349 P CA -1.776 61.427 63.100 0.171 0.000 0.811 349 P CB 1.072 32.793 31.700 0.036 0.000 1.063 350 P HA 0.135 nan 4.420 nan 0.000 0.284 350 P C 0.898 178.113 177.300 -0.142 0.000 1.258 350 P CA -0.062 62.867 63.100 -0.286 0.000 0.824 350 P CB 0.809 32.174 31.700 -0.558 0.000 1.038 351 G N 1.659 110.384 108.800 -0.125 0.000 2.464 351 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.214 351 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.214 351 G C 0.110 174.959 174.900 -0.086 0.000 1.218 351 G CA 0.565 45.622 45.100 -0.071 0.000 0.794 351 G HN 0.508 nan 8.290 nan 0.000 0.542 352 D N 0.810 121.148 120.400 -0.103 0.000 2.198 352 D HA 0.390 5.028 4.640 -0.003 0.000 0.247 352 D C -2.487 173.732 176.300 -0.136 0.000 1.010 352 D CA -1.147 52.797 54.000 -0.094 0.000 0.880 352 D CB 1.961 42.720 40.800 -0.068 0.000 1.209 352 D HN -0.016 nan 8.370 nan 0.000 0.451 353 P HA 0.151 nan 4.420 nan 0.000 0.270 353 P C -2.386 174.850 177.300 -0.106 0.000 1.223 353 P CA -0.912 62.123 63.100 -0.109 0.000 0.785 353 P CB -0.174 31.489 31.700 -0.062 0.000 0.923 354 P HA 0.176 nan 4.420 nan 0.000 0.275 354 P C -0.958 176.268 177.300 -0.123 0.000 1.228 354 P CA -0.015 63.029 63.100 -0.094 0.000 0.786 354 P CB 0.614 32.202 31.700 -0.186 0.000 0.927 355 Q N 2.758 122.520 119.800 -0.063 0.000 2.321 355 Q HA 0.474 4.812 4.340 -0.003 0.000 0.270 355 Q C -2.606 173.383 176.000 -0.019 0.000 1.032 355 Q CA -2.232 53.544 55.803 -0.045 0.000 0.784 355 Q CB 1.615 30.345 28.738 -0.013 0.000 1.264 355 Q HN 0.269 nan 8.270 nan 0.000 0.448 356 P HA 0.173 nan 4.420 nan 0.000 0.271 356 P C -0.890 176.315 177.300 -0.160 0.000 1.216 356 P CA -0.109 62.934 63.100 -0.096 0.000 0.776 356 P CB 0.801 32.437 31.700 -0.106 0.000 0.881 357 E N 1.573 121.624 120.200 -0.248 0.000 2.288 357 E HA 0.258 4.606 4.350 -0.003 0.000 0.268 357 E C -0.549 175.836 176.600 -0.358 0.000 0.885 357 E CA -0.414 55.868 56.400 -0.196 0.000 0.767 357 E CB 1.443 31.116 29.700 -0.044 0.000 1.220 357 E HN 0.416 nan 8.360 nan 0.000 0.427 358 Y N -0.348 120.098 120.300 0.243 0.000 2.557 358 Y HA 0.190 4.738 4.550 -0.004 0.000 0.247 358 Y C 0.184 176.354 175.900 0.450 0.000 1.164 358 Y CA -0.423 57.883 58.100 0.344 0.000 1.218 358 Y CB 1.042 39.604 38.460 0.169 0.000 1.210 358 Y HN 0.232 nan 8.280 nan 0.000 0.529 359 D N 0.584 121.149 120.400 0.274 0.000 2.469 359 D HA 0.134 4.772 4.640 -0.003 0.000 0.251 359 D C 0.851 176.932 176.300 -0.365 0.000 1.173 359 D CA -0.183 53.831 54.000 0.023 0.000 0.882 359 D CB 1.131 41.956 40.800 0.042 0.000 1.129 359 D HN 0.116 nan 8.370 nan 0.000 0.549 360 L N 3.068 123.730 121.223 -0.934 0.000 2.089 360 L HA -0.152 4.186 4.340 -0.003 0.000 0.213 360 L C 1.707 178.254 176.870 -0.538 0.000 1.079 360 L CA 1.575 55.719 54.840 -1.159 0.000 0.758 360 L CB 0.055 41.247 42.059 -1.446 0.000 0.891 360 L HN 0.605 nan 8.230 nan 0.000 0.433 361 E N -0.276 119.710 120.200 -0.356 0.000 2.268 361 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 361 E C 2.171 178.671 176.600 -0.167 0.000 0.995 361 E CA 0.584 56.852 56.400 -0.220 0.000 0.836 361 E CB 0.046 29.660 29.700 -0.142 0.000 0.763 361 E HN 0.578 nan 8.360 nan 0.000 0.491 362 L N 0.777 121.905 121.223 -0.158 0.000 2.492 362 L HA 0.112 4.450 4.340 -0.003 0.000 0.223 362 L C 0.755 177.572 176.870 -0.089 0.000 1.132 362 L CA -0.003 54.779 54.840 -0.095 0.000 0.850 362 L CB 0.094 42.119 42.059 -0.057 0.000 0.966 362 L HN 0.070 nan 8.230 nan 0.000 0.454 363 I N 0.401 120.894 120.570 -0.127 0.000 2.379 363 I HA 0.057 4.225 4.170 -0.003 0.000 0.290 363 I C -0.045 176.024 176.117 -0.079 0.000 1.063 363 I CA 0.271 61.514 61.300 -0.095 0.000 1.351 363 I CB 0.845 38.770 38.000 -0.126 0.000 1.410 363 I HN -0.082 nan 8.210 nan 0.000 0.505 364 T N 4.949 119.477 114.554 -0.043 0.000 2.772 364 T HA 0.374 4.722 4.350 -0.003 0.000 0.288 364 T C -0.292 174.402 174.700 -0.008 0.000 0.994 364 T CA -0.418 61.664 62.100 -0.030 0.000 0.951 364 T CB 1.207 70.059 68.868 -0.027 0.000 0.933 364 T HN 0.564 nan 8.240 nan 0.000 0.447 365 S N 0.985 116.682 115.700 -0.006 0.000 2.540 365 S HA 0.420 4.887 4.470 -0.003 0.000 0.275 365 S C 0.130 174.739 174.600 0.015 0.000 1.123 365 S CA -0.485 57.719 58.200 0.007 0.000 0.907 365 S CB 0.718 63.914 63.200 -0.005 0.000 1.081 365 S HN 0.941 nan 8.310 nan 0.000 0.476 366 C N 2.912 122.227 119.300 0.024 0.000 4.356 366 C HA -0.170 4.287 4.460 -0.003 0.000 0.296 366 C C 1.078 176.112 174.990 0.073 0.000 1.424 366 C CA 0.787 59.830 59.018 0.042 0.000 2.000 366 C CB -3.130 24.620 27.740 0.017 0.000 1.262 366 C HN 1.435 nan 8.230 nan 0.000 0.789 367 S N -1.609 114.123 115.700 0.054 0.000 3.358 367 S HA -0.223 4.245 4.470 -0.003 0.000 0.309 367 S C 0.269 174.891 174.600 0.035 0.000 1.247 367 S CA 1.380 59.605 58.200 0.042 0.000 0.961 367 S CB -1.572 61.662 63.200 0.058 0.000 1.074 367 S HN 2.030 nan 8.310 nan 0.000 0.625 368 S N 0.716 116.446 115.700 0.050 0.000 2.661 368 S HA 0.831 5.299 4.470 -0.003 0.000 0.285 368 S C -0.992 173.615 174.600 0.013 0.000 1.138 368 S CA -0.579 57.662 58.200 0.068 0.000 0.855 368 S CB 2.148 65.468 63.200 0.200 0.000 1.136 368 S HN 0.559 nan 8.310 nan 0.000 0.484 369 N N -0.674 118.021 118.700 -0.008 0.000 2.610 369 N HA 0.436 5.174 4.740 -0.003 0.000 0.264 369 N C -1.400 174.042 175.510 -0.113 0.000 1.348 369 N CA -0.695 52.312 53.050 -0.072 0.000 0.819 369 N CB 1.385 39.815 38.487 -0.096 0.000 1.521 369 N HN 0.488 nan 8.380 nan 0.000 0.497 370 V N 0.253 120.069 119.914 -0.163 0.000 2.775 370 V HA 0.495 4.613 4.120 -0.003 0.000 0.299 370 V C 0.581 176.526 176.094 -0.248 0.000 1.062 370 V CA 0.038 62.214 62.300 -0.207 0.000 1.063 370 V CB 0.950 32.647 31.823 -0.210 0.000 0.994 370 V HN 0.889 nan 8.190 nan 0.000 0.483 371 S N 2.032 117.510 115.700 -0.371 0.000 2.688 371 S HA 0.802 5.270 4.470 -0.003 0.000 0.275 371 S C -1.093 173.342 174.600 -0.276 0.000 1.175 371 S CA -0.236 57.772 58.200 -0.320 0.000 0.818 371 S CB 1.988 64.987 63.200 -0.334 0.000 1.157 371 S HN 1.005 nan 8.310 nan 0.000 0.482 372 V N -0.275 119.586 119.914 -0.088 0.000 2.864 372 V HA 1.097 5.215 4.120 -0.003 0.000 0.314 372 V C 0.066 176.151 176.094 -0.014 0.000 1.073 372 V CA -0.155 62.071 62.300 -0.125 0.000 0.956 372 V CB 0.683 32.315 31.823 -0.319 0.000 1.023 372 V HN 1.420 nan 8.190 nan 0.000 0.435 373 A N 1.797 124.436 122.820 -0.301 0.000 2.534 373 A HA 0.926 5.244 4.320 -0.003 0.000 0.300 373 A C -1.437 175.663 177.584 -0.806 0.000 1.223 373 A CA -0.724 50.976 52.037 -0.561 0.000 0.666 373 A CB 1.461 19.934 19.000 -0.877 0.000 1.316 373 A HN 1.115 nan 8.150 nan 0.000 0.468 374 H N 0.188 118.901 119.070 -0.594 0.000 2.679 374 H HA 0.503 5.057 4.556 -0.004 0.000 0.360 374 H C -0.854 174.261 175.328 -0.356 0.000 1.105 374 H CA -0.300 55.447 56.048 -0.502 0.000 1.196 374 H CB 1.489 30.870 29.762 -0.634 0.000 1.636 374 H HN 0.814 nan 8.280 nan 0.000 0.531 375 D N 1.220 121.610 120.400 -0.017 0.000 2.478 375 D HA 0.248 4.886 4.640 -0.003 0.000 0.269 375 D C 1.357 177.786 176.300 0.214 0.000 1.232 375 D CA -0.243 53.800 54.000 0.072 0.000 1.059 375 D CB 0.373 41.179 40.800 0.012 0.000 1.104 375 D HN 0.507 nan 8.370 nan 0.000 0.566 376 A N 0.172 123.070 122.820 0.131 0.000 1.873 376 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 376 A C 2.173 179.803 177.584 0.077 0.000 1.193 376 A CA 3.356 55.439 52.037 0.077 0.000 0.629 376 A CB -1.515 17.511 19.000 0.044 0.000 0.826 376 A HN 0.721 nan 8.150 nan 0.000 0.447 377 S N -1.810 113.933 115.700 0.072 0.000 2.419 377 S HA 0.243 4.711 4.470 -0.003 0.000 0.233 377 S C 1.586 176.231 174.600 0.075 0.000 1.016 377 S CA 1.485 59.720 58.200 0.057 0.000 0.974 377 S CB -0.607 62.621 63.200 0.046 0.000 0.786 377 S HN 2.132 nan 8.310 nan 0.000 0.492 378 G N 0.777 109.654 108.800 0.128 0.000 2.144 378 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.218 378 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.218 378 G C -0.096 174.888 174.900 0.139 0.000 0.988 378 G CA 0.086 45.264 45.100 0.131 0.000 0.659 378 G HN 0.701 nan 8.290 nan 0.000 0.522 379 K N 0.771 121.225 120.400 0.090 0.000 2.295 379 K HA 0.390 4.708 4.320 -0.003 0.000 0.270 379 K C 0.788 177.370 176.600 -0.029 0.000 1.011 379 K CA -0.600 55.712 56.287 0.042 0.000 0.953 379 K CB 0.334 32.843 32.500 0.016 0.000 0.956 379 K HN 0.324 nan 8.250 nan 0.000 0.477 380 R N 1.514 121.943 120.500 -0.117 0.000 2.537 380 R HA 0.175 4.513 4.340 -0.003 0.000 0.280 380 R C -0.665 175.423 176.300 -0.353 0.000 1.058 380 R CA -0.366 55.502 56.100 -0.387 0.000 1.057 380 R CB 0.802 30.858 30.300 -0.407 0.000 0.973 380 R HN 0.244 nan 8.270 nan 0.000 0.438 381 V N 4.192 123.834 119.914 -0.454 0.000 2.577 381 V HA 0.269 4.387 4.120 -0.003 0.000 0.303 381 V C -0.991 174.940 176.094 -0.272 0.000 1.042 381 V CA -0.952 61.187 62.300 -0.268 0.000 0.872 381 V CB 1.313 33.038 31.823 -0.163 0.000 0.998 381 V HN 0.583 nan 8.190 nan 0.000 0.423 382 Y N 4.724 125.021 120.300 -0.004 0.000 2.335 382 Y HA 0.724 5.272 4.550 -0.004 0.000 0.323 382 Y C -0.037 175.931 175.900 0.113 0.000 1.224 382 Y CA -0.292 57.813 58.100 0.009 0.000 1.241 382 Y CB 1.383 39.803 38.460 -0.066 0.000 1.235 382 Y HN 0.742 nan 8.280 nan 0.000 0.492 383 Y N -0.089 120.257 120.300 0.076 0.000 2.641 383 Y HA 0.588 5.135 4.550 -0.004 0.000 0.333 383 Y C -2.270 173.671 175.900 0.067 0.000 1.174 383 Y CA -1.838 56.284 58.100 0.037 0.000 1.057 383 Y CB 0.464 38.904 38.460 -0.032 0.000 1.322 383 Y HN 0.519 nan 8.280 nan 0.000 0.457 384 L N 2.453 123.719 121.223 0.071 0.000 2.350 384 L HA 0.794 5.132 4.340 -0.003 0.000 0.275 384 L C 0.135 177.134 176.870 0.215 0.000 1.099 384 L CA 0.534 55.406 54.840 0.053 0.000 0.808 384 L CB 1.507 43.654 42.059 0.146 0.000 1.149 384 L HN 1.067 nan 8.230 nan 0.000 0.442 385 T N 3.907 118.554 114.554 0.155 0.000 2.654 385 T HA 0.861 5.209 4.350 -0.003 0.000 0.289 385 T C -1.367 173.425 174.700 0.153 0.000 1.062 385 T CA -0.508 61.771 62.100 0.299 0.000 1.041 385 T CB 1.061 70.093 68.868 0.272 0.000 1.417 385 T HN 0.880 nan 8.240 nan 0.000 0.510 386 R N 0.432 120.961 120.500 0.047 0.000 2.765 386 R HA 0.457 4.795 4.340 -0.003 0.000 0.277 386 R C -1.874 174.206 176.300 -0.367 0.000 1.028 386 R CA -0.947 55.051 56.100 -0.170 0.000 0.860 386 R CB 0.053 30.192 30.300 -0.268 0.000 1.270 386 R HN 0.506 nan 8.270 nan 0.000 0.484 387 D N 2.196 122.408 120.400 -0.312 0.000 2.472 387 D HA 0.058 4.696 4.640 -0.003 0.000 0.248 387 D C -1.415 174.529 176.300 -0.593 0.000 1.174 387 D CA -1.553 52.227 54.000 -0.366 0.000 0.883 387 D CB 1.168 41.839 40.800 -0.217 0.000 1.149 387 D HN 0.380 nan 8.370 nan 0.000 0.488 388 P HA 0.029 nan 4.420 nan 0.000 0.257 388 P C 0.952 177.941 177.300 -0.518 0.000 1.281 388 P CA 0.087 62.558 63.100 -1.049 0.000 0.826 388 P CB 0.277 31.238 31.700 -1.233 0.000 1.237 389 T N -0.345 114.014 114.554 -0.326 0.000 2.607 389 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 389 T C 1.793 176.431 174.700 -0.104 0.000 1.049 389 T CA 2.366 64.368 62.100 -0.164 0.000 1.162 389 T CB -1.296 67.512 68.868 -0.100 0.000 0.863 389 T HN 0.168 nan 8.240 nan 0.000 0.424 390 T N 2.424 116.921 114.554 -0.094 0.000 2.737 390 T HA -0.041 4.306 4.350 -0.003 0.000 0.265 390 T C -0.555 174.125 174.700 -0.034 0.000 1.038 390 T CA 1.221 63.301 62.100 -0.032 0.000 1.144 390 T CB -1.218 67.649 68.868 -0.002 0.000 0.866 390 T HN 0.332 nan 8.240 nan 0.000 0.434 391 P HA -0.039 nan 4.420 nan 0.000 0.216 391 P C 1.478 178.837 177.300 0.099 0.000 1.153 391 P CA 1.013 64.130 63.100 0.028 0.000 0.858 391 P CB -0.237 31.447 31.700 -0.027 0.000 0.789 392 L N -1.384 119.850 121.223 0.017 0.000 2.093 392 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 392 L C 2.517 179.448 176.870 0.101 0.000 1.085 392 L CA 1.534 56.410 54.840 0.061 0.000 0.755 392 L CB -1.246 40.800 42.059 -0.022 0.000 0.904 392 L HN -0.056 nan 8.230 nan 0.000 0.435 393 A N 0.280 123.148 122.820 0.080 0.000 1.898 393 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 393 A C 2.430 180.120 177.584 0.177 0.000 1.181 393 A CA 1.395 53.505 52.037 0.122 0.000 0.620 393 A CB -0.413 18.648 19.000 0.101 0.000 0.819 393 A HN 0.307 nan 8.150 nan 0.000 0.442 394 R N -0.556 120.022 120.500 0.130 0.000 2.066 394 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 394 R C 2.482 178.966 176.300 0.305 0.000 1.131 394 R CA 1.180 57.370 56.100 0.149 0.000 0.955 394 R CB -0.522 29.807 30.300 0.047 0.000 0.851 394 R HN 0.489 nan 8.270 nan 0.000 0.432 395 A N 1.352 124.377 122.820 0.341 0.000 1.978 395 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 395 A C 2.310 180.142 177.584 0.413 0.000 1.170 395 A CA 1.767 54.106 52.037 0.504 0.000 0.636 395 A CB -0.535 18.843 19.000 0.631 0.000 0.810 395 A HN 0.428 nan 8.150 nan 0.000 0.448 396 A N -0.958 122.032 122.820 0.283 0.000 1.832 396 A HA -0.142 4.176 4.320 -0.003 0.000 0.214 396 A C 2.049 179.784 177.584 0.252 0.000 1.200 396 A CA 1.326 53.490 52.037 0.212 0.000 0.610 396 A CB -1.182 17.917 19.000 0.165 0.000 0.842 396 A HN 0.824 nan 8.150 nan 0.000 0.444 397 W N 1.309 122.666 121.300 0.095 0.000 2.275 397 W HA -0.260 4.397 4.660 -0.005 0.000 0.321 397 W C 1.430 177.996 176.519 0.079 0.000 1.269 397 W CA 2.467 59.859 57.345 0.079 0.000 1.274 397 W CB -0.386 29.113 29.460 0.065 0.000 1.141 397 W HN 0.575 nan 8.180 nan 0.000 0.493 398 E N -1.171 119.288 120.200 0.431 0.000 2.502 398 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 398 E C 1.858 178.512 176.600 0.090 0.000 1.062 398 E CA 0.763 57.345 56.400 0.302 0.000 0.867 398 E CB -0.107 29.805 29.700 0.354 0.000 0.888 398 E HN 0.052 nan 8.360 nan 0.000 0.510 399 T N -0.284 114.337 114.554 0.112 0.000 3.043 399 T HA 0.085 4.433 4.350 -0.003 0.000 0.263 399 T C 1.367 176.072 174.700 0.008 0.000 1.094 399 T CA 0.914 63.062 62.100 0.081 0.000 1.127 399 T CB 0.161 69.125 68.868 0.161 0.000 0.905 399 T HN 0.167 nan 8.240 nan 0.000 0.490 400 A N 0.575 123.371 122.820 -0.039 0.000 2.535 400 A HA 0.579 4.897 4.320 -0.003 0.000 0.273 400 A C 0.648 178.158 177.584 -0.123 0.000 1.267 400 A CA -0.414 51.570 52.037 -0.088 0.000 0.940 400 A CB 0.136 19.060 19.000 -0.127 0.000 1.101 400 A HN 0.333 nan 8.150 nan 0.000 0.521 401 R N -0.804 119.649 120.500 -0.078 0.000 2.603 401 R HA 0.417 4.755 4.340 -0.003 0.000 0.280 401 R C -0.400 175.931 176.300 0.052 0.000 1.185 401 R CA 0.052 56.120 56.100 -0.054 0.000 1.039 401 R CB -0.106 30.081 30.300 -0.189 0.000 1.247 401 R HN 0.523 nan 8.270 nan 0.000 0.413 402 H N 1.342 120.443 119.070 0.052 0.000 3.034 402 H HA 0.283 4.837 4.556 -0.003 0.000 0.324 402 H C -0.213 175.189 175.328 0.124 0.000 1.015 402 H CA 1.109 57.206 56.048 0.083 0.000 1.429 402 H CB 0.964 30.758 29.762 0.054 0.000 1.429 402 H HN 0.617 nan 8.280 nan 0.000 0.585 403 T N 2.705 117.348 114.554 0.148 0.000 2.906 403 T HA 0.481 4.829 4.350 -0.003 0.000 0.295 403 T C -2.004 172.745 174.700 0.082 0.000 1.061 403 T CA -1.119 61.072 62.100 0.152 0.000 1.000 403 T CB 1.918 70.922 68.868 0.227 0.000 1.103 403 T HN 0.476 nan 8.240 nan 0.000 0.486 404 P HA 0.251 nan 4.420 nan 0.000 0.252 404 P C 1.063 178.345 177.300 -0.030 0.000 1.218 404 P CA 0.143 63.223 63.100 -0.034 0.000 0.807 404 P CB 0.373 32.033 31.700 -0.068 0.000 1.072 405 V N -0.392 119.520 119.914 -0.003 0.000 2.922 405 V HA 0.102 4.219 4.120 -0.003 0.000 0.242 405 V C 0.288 176.351 176.094 -0.050 0.000 1.094 405 V CA 0.244 62.530 62.300 -0.022 0.000 1.106 405 V CB -0.970 30.836 31.823 -0.028 0.000 0.799 405 V HN 0.113 nan 8.190 nan 0.000 0.474 406 N N 1.255 119.962 118.700 0.012 0.000 2.642 406 N HA -0.180 4.558 4.740 -0.003 0.000 0.269 406 N C 1.429 176.798 175.510 -0.236 0.000 1.073 406 N CA 0.918 53.945 53.050 -0.039 0.000 0.748 406 N CB -0.788 37.564 38.487 -0.225 0.000 0.894 406 N HN 0.690 nan 8.380 nan 0.000 0.548 407 S N -0.409 115.288 115.700 -0.005 0.000 2.419 407 S HA -0.148 4.320 4.470 -0.003 0.000 0.233 407 S C 1.948 176.569 174.600 0.034 0.000 1.016 407 S CA 0.873 59.068 58.200 -0.007 0.000 0.974 407 S CB -0.379 62.848 63.200 0.045 0.000 0.786 407 S HN 0.662 nan 8.310 nan 0.000 0.492 408 W N 1.104 122.394 121.300 -0.015 0.000 2.338 408 W HA -0.066 4.592 4.660 -0.003 0.000 0.304 408 W C 1.684 178.165 176.519 -0.062 0.000 1.212 408 W CA 0.630 57.957 57.345 -0.030 0.000 1.264 408 W CB -1.243 28.033 29.460 -0.307 0.000 1.142 408 W HN 0.390 nan 8.180 nan 0.000 0.512 409 L N 2.691 123.299 121.223 -1.024 0.000 2.095 409 L HA 0.229 4.567 4.340 -0.003 0.000 0.204 409 L C 2.687 179.314 176.870 -0.405 0.000 1.080 409 L CA 2.598 56.881 54.840 -0.929 0.000 0.759 409 L CB -1.473 39.781 42.059 -1.342 0.000 0.914 409 L HN 0.059 nan 8.230 nan 0.000 0.439 410 G N -0.350 108.249 108.800 -0.334 0.000 2.442 410 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.219 410 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.219 410 G C 1.491 176.338 174.900 -0.088 0.000 1.141 410 G CA 0.875 45.852 45.100 -0.205 0.000 0.763 410 G HN 0.450 nan 8.290 nan 0.000 0.554 411 N N 0.396 119.119 118.700 0.039 0.000 2.216 411 N HA 0.014 4.752 4.740 -0.003 0.000 0.183 411 N C 2.285 177.910 175.510 0.191 0.000 1.017 411 N CA 0.541 53.746 53.050 0.257 0.000 0.861 411 N CB -0.129 38.609 38.487 0.417 0.000 0.986 411 N HN 0.313 nan 8.380 nan 0.000 0.428 412 I N 1.153 121.786 120.570 0.107 0.000 2.208 412 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 412 I C 2.018 178.140 176.117 0.010 0.000 1.097 412 I CA 0.965 62.303 61.300 0.063 0.000 1.363 412 I CB -0.084 37.984 38.000 0.114 0.000 1.051 412 I HN 0.061 nan 8.210 nan 0.000 0.413 413 I N -0.278 120.275 120.570 -0.029 0.000 2.110 413 I HA -0.314 3.854 4.170 -0.003 0.000 0.236 413 I C 2.561 178.683 176.117 0.009 0.000 1.068 413 I CA 1.563 62.842 61.300 -0.035 0.000 1.333 413 I CB -0.296 37.628 38.000 -0.126 0.000 1.054 413 I HN 0.120 nan 8.210 nan 0.000 0.402 414 M N -0.558 118.980 119.600 -0.103 0.000 2.108 414 M HA -0.224 4.254 4.480 -0.003 0.000 0.261 414 M C 1.040 177.197 176.300 -0.237 0.000 1.066 414 M CA 2.039 57.211 55.300 -0.214 0.000 1.107 414 M CB -0.259 32.043 32.600 -0.496 0.000 1.356 414 M HN 0.188 nan 8.290 nan 0.000 0.406 415 Y N -0.864 119.434 120.300 -0.003 0.000 2.756 415 Y HA 0.411 4.960 4.550 -0.003 0.000 0.300 415 Y C 1.651 177.319 175.900 -0.387 0.000 1.113 415 Y CA -0.301 57.702 58.100 -0.163 0.000 1.291 415 Y CB -0.993 37.341 38.460 -0.209 0.000 1.175 415 Y HN 0.126 nan 8.280 nan 0.000 0.534 416 A N 0.777 123.455 122.820 -0.238 0.000 2.024 416 A HA -0.128 4.190 4.320 -0.003 0.000 0.220 416 A C -0.479 176.841 177.584 -0.440 0.000 1.164 416 A CA 1.366 53.219 52.037 -0.306 0.000 0.643 416 A CB -1.195 17.701 19.000 -0.174 0.000 0.806 416 A HN 0.277 nan 8.150 nan 0.000 0.451 417 P HA 0.036 nan 4.420 nan 0.000 0.241 417 P C 0.531 177.548 177.300 -0.473 0.000 1.191 417 P CA 1.060 63.847 63.100 -0.521 0.000 0.771 417 P CB -0.282 31.082 31.700 -0.561 0.000 0.929 418 T N -2.438 111.844 114.554 -0.453 0.000 2.884 418 T HA 0.165 4.513 4.350 -0.003 0.000 0.298 418 T C 1.170 175.461 174.700 -0.681 0.000 0.998 418 T CA -0.655 61.149 62.100 -0.493 0.000 1.124 418 T CB 0.777 69.198 68.868 -0.745 0.000 0.931 418 T HN -0.075 nan 8.240 nan 0.000 0.531 419 L N 3.473 124.269 121.223 -0.712 0.000 2.013 419 L HA -0.062 4.275 4.340 -0.003 0.000 0.212 419 L C 2.431 178.959 176.870 -0.570 0.000 1.073 419 L CA 1.848 56.171 54.840 -0.861 0.000 0.753 419 L CB -0.597 40.753 42.059 -1.182 0.000 0.890 419 L HN 0.939 nan 8.230 nan 0.000 0.432 420 W N -0.456 120.628 121.300 -0.360 0.000 2.402 420 W HA 0.005 4.664 4.660 -0.002 0.000 0.286 420 W C 2.055 178.423 176.519 -0.252 0.000 1.221 420 W CA 0.645 57.809 57.345 -0.303 0.000 1.257 420 W CB -1.242 28.075 29.460 -0.238 0.000 1.120 420 W HN 0.325 nan 8.180 nan 0.000 0.551 421 A N 1.831 124.151 122.820 -0.834 0.000 1.968 421 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 421 A C 2.226 179.628 177.584 -0.303 0.000 1.169 421 A CA 1.397 53.099 52.037 -0.558 0.000 0.638 421 A CB -0.653 17.873 19.000 -0.790 0.000 0.812 421 A HN 0.336 nan 8.150 nan 0.000 0.446 422 R N -1.551 118.699 120.500 -0.416 0.000 2.127 422 R HA 0.220 4.558 4.340 -0.003 0.000 0.217 422 R C 1.964 178.076 176.300 -0.314 0.000 1.074 422 R CA 1.255 57.132 56.100 -0.373 0.000 0.991 422 R CB -0.174 29.776 30.300 -0.584 0.000 0.895 422 R HN 0.475 nan 8.270 nan 0.000 0.450 423 M N -0.672 118.666 119.600 -0.438 0.000 2.545 423 M HA 0.091 4.569 4.480 -0.003 0.000 0.264 423 M C 1.225 177.366 176.300 -0.265 0.000 1.155 423 M CA 0.980 56.085 55.300 -0.325 0.000 1.162 423 M CB 0.460 32.766 32.600 -0.490 0.000 1.330 423 M HN 0.021 nan 8.290 nan 0.000 0.479 424 I N -0.635 119.633 120.570 -0.503 0.000 2.726 424 I HA -0.072 4.096 4.170 -0.003 0.000 0.243 424 I C 1.958 177.808 176.117 -0.445 0.000 1.082 424 I CA 0.602 61.287 61.300 -1.024 0.000 1.447 424 I CB -0.553 36.892 38.000 -0.925 0.000 1.250 424 I HN 0.071 nan 8.210 nan 0.000 0.453 425 L N -0.163 121.016 121.223 -0.073 0.000 1.955 425 L HA -0.257 4.081 4.340 -0.003 0.000 0.213 425 L C 2.675 179.836 176.870 0.485 0.000 1.072 425 L CA 1.921 56.926 54.840 0.276 0.000 0.755 425 L CB -0.561 41.723 42.059 0.374 0.000 0.888 425 L HN 0.287 nan 8.230 nan 0.000 0.432 426 M N -0.867 118.965 119.600 0.386 0.000 2.082 426 M HA -0.230 4.248 4.480 -0.003 0.000 0.258 426 M C 2.230 179.003 176.300 0.788 0.000 1.069 426 M CA 2.321 57.939 55.300 0.529 0.000 1.102 426 M CB -0.635 32.067 32.600 0.170 0.000 1.336 426 M HN 0.372 nan 8.290 nan 0.000 0.404 427 T N -1.567 113.413 114.554 0.709 0.000 2.614 427 T HA -0.232 4.116 4.350 -0.003 0.000 0.263 427 T C 1.617 176.729 174.700 0.686 0.000 1.055 427 T CA 1.863 64.476 62.100 0.855 0.000 1.162 427 T CB -0.739 68.665 68.868 0.894 0.000 0.863 427 T HN 0.423 nan 8.240 nan 0.000 0.414 428 H N 0.652 120.036 119.070 0.523 0.000 2.292 428 H HA -0.130 4.424 4.556 -0.003 0.000 0.292 428 H C 1.846 177.243 175.328 0.114 0.000 1.100 428 H CA 1.904 58.129 56.048 0.294 0.000 1.238 428 H CB -0.575 29.146 29.762 -0.068 0.000 1.355 428 H HN 0.330 nan 8.280 nan 0.000 0.484 429 F N -1.175 118.993 119.950 0.364 0.000 2.128 429 F HA -0.029 4.496 4.527 -0.004 0.000 0.295 429 F C 2.296 178.190 175.800 0.158 0.000 1.100 429 F CA 0.715 58.804 58.000 0.148 0.000 1.260 429 F CB -1.019 38.106 39.000 0.208 0.000 1.009 429 F HN 0.107 nan 8.300 nan 0.000 0.476 430 F N 0.010 120.223 119.950 0.439 0.000 2.373 430 F HA -0.229 4.296 4.527 -0.004 0.000 0.300 430 F C 2.675 178.560 175.800 0.140 0.000 1.080 430 F CA 1.416 59.601 58.000 0.308 0.000 1.417 430 F CB -0.583 38.658 39.000 0.403 0.000 1.070 430 F HN 0.002 nan 8.300 nan 0.000 0.546 431 S N 0.246 116.101 115.700 0.258 0.000 2.362 431 S HA -0.126 4.342 4.470 -0.003 0.000 0.221 431 S C 2.114 176.720 174.600 0.009 0.000 1.032 431 S CA 1.056 59.306 58.200 0.084 0.000 0.973 431 S CB -0.414 62.805 63.200 0.032 0.000 0.849 431 S HN 0.340 nan 8.310 nan 0.000 0.465 432 I N 1.507 122.052 120.570 -0.041 0.000 2.179 432 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 432 I C 2.309 178.416 176.117 -0.018 0.000 1.088 432 I CA 1.296 62.553 61.300 -0.071 0.000 1.357 432 I CB -0.363 37.574 38.000 -0.105 0.000 1.051 432 I HN 0.339 nan 8.210 nan 0.000 0.409 433 L N -0.115 121.113 121.223 0.009 0.000 2.017 433 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 433 L C 2.563 179.445 176.870 0.019 0.000 1.073 433 L CA 1.247 56.087 54.840 0.001 0.000 0.745 433 L CB -0.713 41.317 42.059 -0.048 0.000 0.894 433 L HN 0.251 nan 8.230 nan 0.000 0.432 434 L N 0.061 121.315 121.223 0.052 0.000 1.978 434 L HA -0.308 4.030 4.340 -0.003 0.000 0.218 434 L C 2.890 179.774 176.870 0.023 0.000 1.075 434 L CA 1.644 56.518 54.840 0.056 0.000 0.767 434 L CB -0.530 41.573 42.059 0.073 0.000 0.890 434 L HN 0.311 nan 8.230 nan 0.000 0.434 435 A N -1.233 121.590 122.820 0.006 0.000 1.940 435 A HA -0.240 4.077 4.320 -0.003 0.000 0.219 435 A C 1.936 179.516 177.584 -0.006 0.000 1.176 435 A CA 1.573 53.605 52.037 -0.008 0.000 0.631 435 A CB -0.366 18.619 19.000 -0.025 0.000 0.814 435 A HN 0.605 nan 8.150 nan 0.000 0.446 436 Q N -0.887 118.910 119.800 -0.005 0.000 2.222 436 Q HA 0.078 4.416 4.340 -0.003 0.000 0.206 436 Q C -0.568 175.435 176.000 0.005 0.000 0.877 436 Q CA 0.175 55.976 55.803 -0.003 0.000 0.958 436 Q CB 0.283 29.017 28.738 -0.008 0.000 1.075 436 Q HN 0.684 nan 8.270 nan 0.000 0.483 437 E N -0.696 119.510 120.200 0.010 0.000 3.253 437 E HA -0.294 4.054 4.350 -0.003 0.000 0.284 437 E C 0.072 176.683 176.600 0.018 0.000 0.958 437 E CA 0.844 57.254 56.400 0.016 0.000 0.917 437 E CB -1.322 28.386 29.700 0.013 0.000 1.466 437 E HN 0.553 nan 8.360 nan 0.000 0.455 438 Q N -0.025 119.784 119.800 0.015 0.000 2.244 438 Q HA 0.235 4.573 4.340 -0.003 0.000 0.239 438 Q C 1.347 177.356 176.000 0.014 0.000 0.890 438 Q CA -0.169 55.644 55.803 0.017 0.000 0.964 438 Q CB 0.110 28.859 28.738 0.019 0.000 1.076 438 Q HN 0.342 nan 8.270 nan 0.000 0.447 439 L N 0.462 121.695 121.223 0.018 0.000 2.660 439 L HA 0.014 4.352 4.340 -0.003 0.000 0.238 439 L C 0.733 177.621 176.870 0.030 0.000 1.161 439 L CA 0.754 55.604 54.840 0.016 0.000 0.937 439 L CB 0.113 42.203 42.059 0.052 0.000 1.122 439 L HN 0.318 nan 8.230 nan 0.000 0.435 440 E N -0.865 119.351 120.200 0.027 0.000 2.702 440 E HA 0.055 4.403 4.350 -0.003 0.000 0.225 440 E C 0.152 176.769 176.600 0.029 0.000 0.942 440 E CA -0.127 56.292 56.400 0.032 0.000 1.210 440 E CB 1.008 30.727 29.700 0.032 0.000 1.143 440 E HN 0.129 nan 8.360 nan 0.000 0.544 441 K N 2.240 122.657 120.400 0.027 0.000 2.276 441 K HA 0.433 4.751 4.320 -0.003 0.000 0.285 441 K C -0.229 176.390 176.600 0.033 0.000 1.062 441 K CA -0.178 56.127 56.287 0.031 0.000 0.918 441 K CB 0.935 33.455 32.500 0.034 0.000 1.055 441 K HN -0.007 nan 8.250 nan 0.000 0.477 442 A N 4.658 127.497 122.820 0.031 0.000 2.425 442 A HA 0.429 4.747 4.320 -0.003 0.000 0.242 442 A C -0.684 176.919 177.584 0.033 0.000 1.077 442 A CA -0.282 51.773 52.037 0.030 0.000 0.781 442 A CB 0.103 19.122 19.000 0.032 0.000 1.020 442 A HN 0.747 nan 8.150 nan 0.000 0.494 443 L N 1.359 122.594 121.223 0.021 0.000 2.431 443 L HA 0.355 4.693 4.340 -0.003 0.000 0.266 443 L C -1.197 175.674 176.870 0.001 0.000 0.978 443 L CA -1.023 53.828 54.840 0.018 0.000 0.822 443 L CB 2.132 44.199 42.059 0.013 0.000 1.310 443 L HN 0.539 nan 8.230 nan 0.000 0.409 444 D N 1.431 121.837 120.400 0.009 0.000 2.382 444 D HA 0.367 5.005 4.640 -0.003 0.000 0.245 444 D C -0.562 175.727 176.300 -0.019 0.000 1.120 444 D CA 0.167 54.175 54.000 0.014 0.000 0.890 444 D CB 1.635 42.429 40.800 -0.010 0.000 1.201 444 D HN 0.484 nan 8.370 nan 0.000 0.433 445 C N 2.675 121.979 119.300 0.008 0.000 2.947 445 C HA 0.299 4.757 4.460 -0.003 0.000 0.401 445 C C -1.293 173.723 174.990 0.043 0.000 1.019 445 C CA -0.603 58.389 59.018 -0.044 0.000 1.230 445 C CB 0.651 28.298 27.740 -0.154 0.000 1.644 445 C HN 0.654 nan 8.230 nan 0.000 0.523 446 Q N 4.937 124.740 119.800 0.005 0.000 2.398 446 Q HA 0.787 5.125 4.340 -0.003 0.000 0.251 446 Q C -0.679 175.315 176.000 -0.010 0.000 0.999 446 Q CA -0.249 55.580 55.803 0.044 0.000 0.874 446 Q CB 0.620 29.369 28.738 0.019 0.000 1.215 446 Q HN 0.767 nan 8.270 nan 0.000 0.470 447 I N 0.626 121.218 120.570 0.038 0.000 2.619 447 I HA 0.420 4.588 4.170 -0.003 0.000 0.292 447 I C -1.049 175.053 176.117 -0.025 0.000 1.100 447 I CA -1.263 59.932 61.300 -0.175 0.000 1.043 447 I CB 1.450 39.193 38.000 -0.430 0.000 1.239 447 I HN 0.568 nan 8.210 nan 0.000 0.420 448 Y N 3.917 124.267 120.300 0.083 0.000 3.477 448 Y HA -0.126 4.422 4.550 -0.003 0.000 0.216 448 Y C 1.535 177.468 175.900 0.054 0.000 1.296 448 Y CA 1.026 59.172 58.100 0.077 0.000 1.535 448 Y CB -2.092 36.420 38.460 0.087 0.000 1.482 448 Y HN 1.249 nan 8.280 nan 0.000 0.597 449 G N -1.638 107.240 108.800 0.130 0.000 2.175 449 G HA2 0.001 3.959 3.960 -0.003 0.000 0.265 449 G HA3 0.001 3.959 3.960 -0.003 0.000 0.265 449 G C 0.373 175.303 174.900 0.051 0.000 0.979 449 G CA 0.454 45.593 45.100 0.065 0.000 0.663 449 G HN 1.642 nan 8.290 nan 0.000 0.533 450 A N -1.345 121.527 122.820 0.086 0.000 2.337 450 A HA 0.728 5.046 4.320 -0.003 0.000 0.331 450 A C 0.205 177.758 177.584 -0.051 0.000 1.137 450 A CA 0.130 52.144 52.037 -0.037 0.000 0.807 450 A CB 1.767 20.695 19.000 -0.119 0.000 1.250 450 A HN 1.582 nan 8.150 nan 0.000 0.468 451 C N 2.449 121.644 119.300 -0.176 0.000 2.293 451 C HA 0.759 5.217 4.460 -0.003 0.000 0.323 451 C C -1.129 173.759 174.990 -0.169 0.000 1.240 451 C CA -0.791 58.193 59.018 -0.056 0.000 1.497 451 C CB -1.752 26.014 27.740 0.044 0.000 2.171 451 C HN 0.636 nan 8.230 nan 0.000 0.465 452 Y N 2.926 123.228 120.300 0.003 0.000 2.403 452 Y HA 0.454 5.001 4.550 -0.004 0.000 0.323 452 Y C 0.939 176.838 175.900 -0.002 0.000 1.226 452 Y CA -0.229 57.869 58.100 -0.003 0.000 1.235 452 Y CB 1.279 39.727 38.460 -0.021 0.000 1.248 452 Y HN 0.605 nan 8.280 nan 0.000 0.489 453 S N 3.472 119.264 115.700 0.152 0.000 2.543 453 S HA 0.501 4.969 4.470 -0.003 0.000 0.299 453 S C -0.841 173.808 174.600 0.082 0.000 1.125 453 S CA -0.565 57.691 58.200 0.092 0.000 1.098 453 S CB -1.177 62.063 63.200 0.066 0.000 1.063 453 S HN 0.518 nan 8.310 nan 0.000 0.493 454 I N 3.777 124.375 120.570 0.047 0.000 2.331 454 I HA 0.361 4.529 4.170 -0.003 0.000 0.292 454 I C 0.452 176.565 176.117 -0.007 0.000 0.998 454 I CA -0.494 60.809 61.300 0.006 0.000 1.267 454 I CB 1.339 39.299 38.000 -0.066 0.000 1.386 454 I HN 0.515 nan 8.210 nan 0.000 0.476 455 E N 7.561 127.765 120.200 0.007 0.000 2.174 455 E HA 0.200 4.548 4.350 -0.003 0.000 0.282 455 E C -1.719 174.889 176.600 0.013 0.000 0.992 455 E CA -1.672 54.736 56.400 0.014 0.000 0.803 455 E CB 1.616 31.333 29.700 0.029 0.000 1.090 455 E HN 0.351 nan 8.360 nan 0.000 0.396 456 P HA -0.188 nan 4.420 nan 0.000 0.216 456 P C 1.034 178.400 177.300 0.110 0.000 1.150 456 P CA 1.131 64.228 63.100 -0.005 0.000 0.843 456 P CB 0.232 31.861 31.700 -0.117 0.000 0.787 457 L N -0.831 120.455 121.223 0.105 0.000 2.353 457 L HA -0.139 4.199 4.340 -0.003 0.000 0.220 457 L C 1.564 178.510 176.870 0.126 0.000 1.133 457 L CA 1.179 56.111 54.840 0.152 0.000 0.798 457 L CB -0.645 41.480 42.059 0.109 0.000 0.922 457 L HN 0.005 nan 8.230 nan 0.000 0.445 458 D N -0.324 120.129 120.400 0.089 0.000 2.349 458 D HA -0.010 4.628 4.640 -0.003 0.000 0.215 458 D C 2.273 178.613 176.300 0.068 0.000 1.016 458 D CA 0.355 54.391 54.000 0.061 0.000 0.870 458 D CB 0.346 41.168 40.800 0.036 0.000 0.917 458 D HN 0.329 nan 8.370 nan 0.000 0.524 459 L N 1.034 122.328 121.223 0.118 0.000 2.043 459 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 459 L C -0.480 176.476 176.870 0.142 0.000 1.075 459 L CA 1.483 56.404 54.840 0.135 0.000 0.752 459 L CB -1.498 40.697 42.059 0.226 0.000 0.891 459 L HN 0.031 nan 8.230 nan 0.000 0.432 460 P HA -0.204 nan 4.420 nan 0.000 0.215 460 P C 1.415 178.765 177.300 0.084 0.000 1.157 460 P CA 1.257 64.386 63.100 0.047 0.000 0.874 460 P CB 0.058 31.643 31.700 -0.193 0.000 0.790 461 Q N -0.881 118.928 119.800 0.014 0.000 2.084 461 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 461 Q C 2.194 178.209 176.000 0.025 0.000 0.978 461 Q CA 1.339 57.146 55.803 0.006 0.000 0.844 461 Q CB -1.179 27.555 28.738 -0.007 0.000 0.898 461 Q HN 0.249 nan 8.270 nan 0.000 0.426 462 I N -0.223 120.364 120.570 0.028 0.000 2.099 462 I HA -0.316 3.852 4.170 -0.003 0.000 0.239 462 I C 1.962 178.084 176.117 0.009 0.000 1.066 462 I CA 1.351 62.650 61.300 -0.002 0.000 1.324 462 I CB -0.279 37.710 38.000 -0.017 0.000 1.037 462 I HN 0.179 nan 8.210 nan 0.000 0.401 463 I N 0.194 120.816 120.570 0.087 0.000 2.315 463 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 463 I C 2.602 178.727 176.117 0.013 0.000 1.117 463 I CA 1.357 62.712 61.300 0.093 0.000 1.404 463 I CB -0.384 37.704 38.000 0.146 0.000 1.071 463 I HN 0.307 nan 8.210 nan 0.000 0.419 464 E N 1.297 121.541 120.200 0.073 0.000 2.110 464 E HA -0.297 4.051 4.350 -0.003 0.000 0.193 464 E C 2.364 178.960 176.600 -0.008 0.000 0.988 464 E CA 1.232 57.659 56.400 0.045 0.000 0.804 464 E CB -0.012 29.754 29.700 0.110 0.000 0.745 464 E HN 0.337 nan 8.360 nan 0.000 0.458 465 R N -0.092 120.395 120.500 -0.022 0.000 2.090 465 R HA -0.112 4.226 4.340 -0.003 0.000 0.228 465 R C 2.313 178.555 176.300 -0.097 0.000 1.110 465 R CA 1.005 57.078 56.100 -0.046 0.000 0.973 465 R CB -0.072 30.204 30.300 -0.040 0.000 0.869 465 R HN 0.248 nan 8.270 nan 0.000 0.440 466 L N -0.607 120.517 121.223 -0.165 0.000 2.202 466 L HA 0.039 4.377 4.340 -0.003 0.000 0.205 466 L C 1.191 177.773 176.870 -0.480 0.000 1.083 466 L CA 1.586 56.217 54.840 -0.348 0.000 0.790 466 L CB 0.114 41.888 42.059 -0.475 0.000 0.942 466 L HN 0.243 nan 8.230 nan 0.000 0.452 467 H N -1.468 117.548 119.070 -0.090 0.000 3.440 467 H HA 0.483 5.037 4.556 -0.003 0.000 0.259 467 H C 0.944 176.201 175.328 -0.118 0.000 1.120 467 H CA 0.431 56.414 56.048 -0.109 0.000 1.191 467 H CB 0.429 30.093 29.762 -0.163 0.000 1.537 467 H HN 0.228 nan 8.280 nan 0.000 0.547 468 G N 1.308 110.097 108.800 -0.019 0.000 2.814 468 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.677 468 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.677 468 G C 0.673 175.528 174.900 -0.074 0.000 1.429 468 G CA -0.132 44.955 45.100 -0.022 0.000 0.868 468 G HN 0.238 nan 8.290 nan 0.000 0.553 469 L N 1.044 122.276 121.223 0.016 0.000 2.353 469 L HA -0.102 4.236 4.340 -0.003 0.000 0.220 469 L C 3.137 180.030 176.870 0.039 0.000 1.133 469 L CA 2.027 56.937 54.840 0.116 0.000 0.798 469 L CB -0.459 41.738 42.059 0.230 0.000 0.922 469 L HN 0.903 nan 8.230 nan 0.000 0.445 470 S N -0.208 115.475 115.700 -0.029 0.000 2.442 470 S HA -0.146 4.322 4.470 -0.003 0.000 0.236 470 S C 2.020 176.533 174.600 -0.145 0.000 1.007 470 S CA 0.766 58.939 58.200 -0.045 0.000 0.965 470 S CB -0.311 62.863 63.200 -0.044 0.000 0.773 470 S HN 0.371 nan 8.310 nan 0.000 0.504 471 A N 0.245 122.879 122.820 -0.309 0.000 2.216 471 A HA 0.263 4.581 4.320 -0.003 0.000 0.214 471 A C 1.269 178.587 177.584 -0.442 0.000 1.160 471 A CA 0.604 52.364 52.037 -0.461 0.000 0.725 471 A CB -0.760 17.887 19.000 -0.588 0.000 0.784 471 A HN 0.587 nan 8.150 nan 0.000 0.472 472 F N -1.250 118.720 119.950 0.034 0.000 2.695 472 F HA 0.220 4.745 4.527 -0.004 0.000 0.303 472 F C 1.685 177.533 175.800 0.080 0.000 1.091 472 F CA 0.287 58.336 58.000 0.082 0.000 1.300 472 F CB 0.233 39.334 39.000 0.167 0.000 1.071 472 F HN 0.059 nan 8.300 nan 0.000 0.578 473 S N -0.251 115.546 115.700 0.162 0.000 2.666 473 S HA 0.300 4.768 4.470 -0.003 0.000 0.239 473 S C 0.463 175.127 174.600 0.107 0.000 1.031 473 S CA -0.238 58.041 58.200 0.133 0.000 1.015 473 S CB 0.311 63.576 63.200 0.108 0.000 0.981 473 S HN -0.001 nan 8.310 nan 0.000 0.547 474 L N 4.995 126.208 121.223 -0.018 0.000 2.513 474 L HA 0.218 4.556 4.340 -0.003 0.000 0.272 474 L C 0.573 177.358 176.870 -0.142 0.000 1.187 474 L CA 0.570 55.285 54.840 -0.208 0.000 0.895 474 L CB -0.019 41.764 42.059 -0.460 0.000 1.147 474 L HN 0.519 nan 8.230 nan 0.000 0.483 475 H N 0.752 119.625 119.070 -0.329 0.000 0.000 475 H HA 0.258 4.812 4.556 -0.003 0.000 0.000 475 H C -0.210 175.003 175.328 -0.192 0.000 0.000 475 H CA -0.880 55.064 56.048 -0.174 0.000 0.000 475 H CB 1.321 31.079 29.762 -0.006 0.000 0.000 475 H HN 0.408 nan 8.280 nan 0.000 0.000 476 S N -0.049 115.616 115.700 -0.058 0.000 3.436 476 S HA -0.217 4.251 4.470 -0.003 0.000 0.393 476 S C -0.714 173.885 174.600 -0.001 0.000 0.914 476 S CA 0.459 58.644 58.200 -0.025 0.000 1.317 476 S CB -2.465 60.621 63.200 -0.191 0.000 0.920 476 S HN 0.461 nan 8.310 nan 0.000 0.564 477 Y N 1.648 121.954 120.300 0.010 0.000 2.301 477 Y HA 0.371 4.919 4.550 -0.003 0.000 0.328 477 Y C 1.301 177.225 175.900 0.040 0.000 1.242 477 Y CA 0.039 58.149 58.100 0.017 0.000 1.323 477 Y CB 0.551 39.019 38.460 0.014 0.000 1.266 477 Y HN 0.540 nan 8.280 nan 0.000 0.527 478 S N 3.566 119.389 115.700 0.206 0.000 2.558 478 S HA 0.015 4.483 4.470 -0.003 0.000 0.288 478 S C -1.719 172.950 174.600 0.114 0.000 1.318 478 S CA -1.039 57.233 58.200 0.121 0.000 1.056 478 S CB 0.858 64.104 63.200 0.076 0.000 0.853 478 S HN 0.538 nan 8.310 nan 0.000 0.505 479 P HA 0.011 nan 4.420 nan 0.000 0.218 479 P C 1.661 178.988 177.300 0.045 0.000 1.149 479 P CA 1.595 64.732 63.100 0.062 0.000 0.817 479 P CB -0.583 31.146 31.700 0.049 0.000 0.785 480 G N 0.590 109.412 108.800 0.038 0.000 2.421 480 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.216 480 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.216 480 G C 1.700 176.612 174.900 0.020 0.000 1.171 480 G CA 0.935 46.048 45.100 0.021 0.000 0.775 480 G HN 0.259 nan 8.290 nan 0.000 0.543 481 E N 0.742 120.968 120.200 0.043 0.000 2.051 481 E HA -0.097 4.251 4.350 -0.003 0.000 0.192 481 E C 2.464 179.081 176.600 0.027 0.000 0.991 481 E CA 0.970 57.402 56.400 0.054 0.000 0.799 481 E CB -0.413 29.367 29.700 0.133 0.000 0.748 481 E HN 0.522 nan 8.360 nan 0.000 0.449 482 I N 0.723 121.311 120.570 0.030 0.000 2.163 482 I HA -0.322 3.846 4.170 -0.003 0.000 0.243 482 I C 2.142 178.257 176.117 -0.003 0.000 1.085 482 I CA 1.256 62.555 61.300 -0.001 0.000 1.347 482 I CB -0.536 37.478 38.000 0.025 0.000 1.044 482 I HN 0.158 nan 8.210 nan 0.000 0.408 483 N N 0.789 119.493 118.700 0.007 0.000 2.094 483 N HA -0.243 4.494 4.740 -0.003 0.000 0.191 483 N C 1.906 177.406 175.510 -0.017 0.000 1.023 483 N CA 1.453 54.503 53.050 -0.000 0.000 0.857 483 N CB -0.430 38.059 38.487 0.003 0.000 1.013 483 N HN 0.340 nan 8.380 nan 0.000 0.426 484 R N 0.578 121.062 120.500 -0.027 0.000 2.081 484 R HA -0.037 4.301 4.340 -0.003 0.000 0.235 484 R C 1.873 178.127 176.300 -0.075 0.000 1.131 484 R CA 1.062 57.130 56.100 -0.054 0.000 0.960 484 R CB -0.266 29.994 30.300 -0.067 0.000 0.856 484 R HN -0.020 nan 8.270 nan 0.000 0.436 485 V N 1.362 121.236 119.914 -0.068 0.000 2.261 485 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 485 V C 2.569 178.633 176.094 -0.050 0.000 1.047 485 V CA 1.987 64.241 62.300 -0.077 0.000 1.015 485 V CB -0.885 30.917 31.823 -0.036 0.000 0.642 485 V HN 0.596 nan 8.190 nan 0.000 0.446 486 A N -0.216 122.589 122.820 -0.024 0.000 1.892 486 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 486 A C 2.599 180.182 177.584 -0.002 0.000 1.188 486 A CA 2.671 54.709 52.037 0.001 0.000 0.631 486 A CB -1.054 17.953 19.000 0.011 0.000 0.822 486 A HN 0.559 nan 8.150 nan 0.000 0.447 487 S N -1.337 114.354 115.700 -0.015 0.000 2.365 487 S HA -0.249 4.219 4.470 -0.003 0.000 0.225 487 S C 2.055 176.640 174.600 -0.025 0.000 1.039 487 S CA 1.792 59.981 58.200 -0.017 0.000 1.033 487 S CB -1.086 62.099 63.200 -0.025 0.000 0.887 487 S HN 0.673 nan 8.310 nan 0.000 0.447 488 C N 0.976 120.247 119.300 -0.049 0.000 2.429 488 C HA 0.063 4.521 4.460 -0.003 0.000 0.277 488 C C 2.585 177.553 174.990 -0.037 0.000 1.262 488 C CA 0.997 59.977 59.018 -0.065 0.000 1.733 488 C CB -1.723 25.943 27.740 -0.125 0.000 2.010 488 C HN 0.713 nan 8.230 nan 0.000 0.483 489 L N 0.943 122.156 121.223 -0.018 0.000 2.046 489 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 489 L C 2.814 179.707 176.870 0.038 0.000 1.077 489 L CA 2.057 56.912 54.840 0.025 0.000 0.747 489 L CB -0.864 41.236 42.059 0.068 0.000 0.896 489 L HN 0.443 nan 8.230 nan 0.000 0.432 490 R N 1.017 121.534 120.500 0.028 0.000 2.148 490 R HA -0.175 4.163 4.340 -0.003 0.000 0.227 490 R C 2.174 178.485 176.300 0.018 0.000 1.103 490 R CA 1.435 57.551 56.100 0.028 0.000 0.983 490 R CB -0.232 30.082 30.300 0.022 0.000 0.874 490 R HN 0.281 nan 8.270 nan 0.000 0.451 491 K N 0.896 121.301 120.400 0.009 0.000 2.116 491 K HA 0.000 4.318 4.320 -0.003 0.000 0.203 491 K C 1.701 178.309 176.600 0.013 0.000 1.052 491 K CA 0.913 57.203 56.287 0.005 0.000 0.952 491 K CB 0.105 32.601 32.500 -0.006 0.000 0.729 491 K HN 0.280 nan 8.250 nan 0.000 0.446 492 L N -0.508 120.725 121.223 0.016 0.000 2.567 492 L HA 0.199 4.537 4.340 -0.003 0.000 0.225 492 L C 1.015 177.906 176.870 0.035 0.000 1.119 492 L CA 0.494 55.349 54.840 0.026 0.000 0.871 492 L CB 0.558 42.630 42.059 0.022 0.000 1.036 492 L HN 0.588 nan 8.230 nan 0.000 0.459 493 G N 0.475 109.296 108.800 0.035 0.000 2.159 493 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.227 493 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.227 493 G C 0.149 175.080 174.900 0.052 0.000 0.986 493 G CA 0.085 45.207 45.100 0.037 0.000 0.651 493 G HN 0.180 nan 8.290 nan 0.000 0.523 494 V N 0.194 120.153 119.914 0.075 0.000 2.509 494 V HA 0.784 4.902 4.120 -0.003 0.000 0.284 494 V C -1.771 174.430 176.094 0.178 0.000 1.047 494 V CA -2.109 60.272 62.300 0.134 0.000 0.952 494 V CB 1.220 33.141 31.823 0.163 0.000 0.988 494 V HN 0.047 nan 8.190 nan 0.000 0.469 495 P HA 0.105 nan 4.420 nan 0.000 0.264 495 P C -2.526 174.937 177.300 0.273 0.000 1.173 495 P CA -0.324 62.843 63.100 0.113 0.000 0.761 495 P CB -0.353 31.265 31.700 -0.138 0.000 0.794 496 P HA 0.008 nan 4.420 nan 0.000 0.271 496 P C 0.868 178.369 177.300 0.335 0.000 1.238 496 P CA 0.095 63.316 63.100 0.201 0.000 0.794 496 P CB 0.599 32.366 31.700 0.111 0.000 0.959 497 L N -0.235 121.158 121.223 0.285 0.000 2.265 497 L HA -0.103 4.235 4.340 -0.003 0.000 0.215 497 L C 2.893 179.940 176.870 0.294 0.000 1.117 497 L CA 1.197 56.233 54.840 0.327 0.000 0.782 497 L CB -0.721 41.432 42.059 0.158 0.000 0.914 497 L HN 0.436 nan 8.230 nan 0.000 0.441 498 R N 0.105 120.719 120.500 0.190 0.000 2.096 498 R HA -0.124 4.213 4.340 -0.003 0.000 0.235 498 R C 2.197 178.570 176.300 0.121 0.000 1.127 498 R CA 1.203 57.387 56.100 0.141 0.000 0.968 498 R CB -0.057 30.295 30.300 0.086 0.000 0.861 498 R HN 0.173 nan 8.270 nan 0.000 0.440 499 V N -0.497 119.456 119.914 0.064 0.000 2.358 499 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 499 V C 1.612 177.667 176.094 -0.066 0.000 1.047 499 V CA 1.742 63.989 62.300 -0.088 0.000 1.035 499 V CB -0.517 31.143 31.823 -0.271 0.000 0.658 499 V HN 0.470 nan 8.190 nan 0.000 0.452 500 W N -0.059 121.322 121.300 0.134 0.000 2.465 500 W HA -0.035 4.622 4.660 -0.004 0.000 0.268 500 W C 2.682 179.390 176.519 0.315 0.000 1.242 500 W CA 1.019 58.489 57.345 0.210 0.000 1.248 500 W CB -0.180 29.402 29.460 0.203 0.000 1.118 500 W HN 0.059 nan 8.180 nan 0.000 0.587 501 R N -0.270 120.514 120.500 0.473 0.000 2.093 501 R HA -0.123 4.215 4.340 -0.003 0.000 0.224 501 R C 2.634 179.036 176.300 0.171 0.000 1.101 501 R CA 1.792 58.133 56.100 0.403 0.000 0.979 501 R CB -0.788 29.721 30.300 0.349 0.000 0.877 501 R HN 0.450 nan 8.270 nan 0.000 0.441 502 H N 0.253 119.392 119.070 0.114 0.000 2.256 502 H HA 0.005 4.559 4.556 -0.003 0.000 0.299 502 H C 2.140 177.468 175.328 -0.000 0.000 1.071 502 H CA 1.738 57.802 56.048 0.028 0.000 1.280 502 H CB -0.606 29.156 29.762 -0.001 0.000 1.370 502 H HN 0.251 nan 8.280 nan 0.000 0.490 503 R N 0.140 120.638 120.500 -0.004 0.000 2.113 503 R HA -0.141 4.197 4.340 -0.003 0.000 0.244 503 R C 2.992 179.289 176.300 -0.004 0.000 1.142 503 R CA 1.335 57.420 56.100 -0.026 0.000 0.953 503 R CB -0.547 29.710 30.300 -0.073 0.000 0.860 503 R HN 0.620 nan 8.270 nan 0.000 0.438 504 A N 1.206 124.075 122.820 0.082 0.000 1.908 504 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 504 A C 2.524 179.957 177.584 -0.252 0.000 1.181 504 A CA 2.205 54.214 52.037 -0.048 0.000 0.627 504 A CB -0.877 18.181 19.000 0.097 0.000 0.818 504 A HN 0.476 nan 8.150 nan 0.000 0.445 505 R N -0.060 120.333 120.500 -0.177 0.000 2.159 505 R HA -0.092 4.246 4.340 -0.003 0.000 0.237 505 R C 2.392 178.591 176.300 -0.168 0.000 1.131 505 R CA 2.384 58.374 56.100 -0.182 0.000 0.982 505 R CB -1.693 28.537 30.300 -0.116 0.000 0.868 505 R HN 1.033 nan 8.270 nan 0.000 0.453 506 S N -0.854 114.760 115.700 -0.142 0.000 2.575 506 S HA 0.111 4.579 4.470 -0.003 0.000 0.215 506 S C 1.671 176.183 174.600 -0.147 0.000 0.966 506 S CA 0.808 58.935 58.200 -0.122 0.000 0.911 506 S CB 0.428 63.576 63.200 -0.086 0.000 0.780 506 S HN 0.273 nan 8.310 nan 0.000 0.514 507 V N 1.278 121.052 119.914 -0.234 0.000 2.949 507 V HA 0.227 4.345 4.120 -0.003 0.000 0.245 507 V C 2.697 178.555 176.094 -0.392 0.000 1.086 507 V CA 0.928 63.050 62.300 -0.298 0.000 1.097 507 V CB -0.479 31.108 31.823 -0.392 0.000 0.762 507 V HN 0.462 nan 8.190 nan 0.000 0.470 508 R N 1.062 121.280 120.500 -0.471 0.000 2.062 508 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 508 R C 2.276 178.460 176.300 -0.195 0.000 1.136 508 R CA 1.740 57.623 56.100 -0.362 0.000 0.948 508 R CB -0.409 29.701 30.300 -0.318 0.000 0.845 508 R HN 0.431 nan 8.270 nan 0.000 0.430 509 A N 0.987 123.708 122.820 -0.164 0.000 1.933 509 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 509 A C 2.217 179.752 177.584 -0.083 0.000 1.175 509 A CA 1.422 53.394 52.037 -0.108 0.000 0.628 509 A CB -0.481 18.462 19.000 -0.095 0.000 0.814 509 A HN 0.357 nan 8.150 nan 0.000 0.444 510 R N -0.509 119.937 120.500 -0.089 0.000 2.091 510 R HA -0.057 4.281 4.340 -0.003 0.000 0.238 510 R C 1.961 178.241 176.300 -0.035 0.000 1.136 510 R CA 1.592 57.658 56.100 -0.057 0.000 0.959 510 R CB -0.441 29.825 30.300 -0.057 0.000 0.856 510 R HN 0.547 nan 8.270 nan 0.000 0.437 511 L N -0.297 120.899 121.223 -0.045 0.000 2.093 511 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 511 L C 2.070 178.936 176.870 -0.007 0.000 1.085 511 L CA 0.645 55.481 54.840 -0.006 0.000 0.755 511 L CB -0.294 41.759 42.059 -0.009 0.000 0.904 511 L HN 0.194 nan 8.230 nan 0.000 0.435 512 L N -0.887 120.316 121.223 -0.033 0.000 2.141 512 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 512 L C 2.585 179.444 176.870 -0.017 0.000 1.094 512 L CA 1.327 56.151 54.840 -0.027 0.000 0.763 512 L CB -0.463 41.569 42.059 -0.045 0.000 0.908 512 L HN 0.081 nan 8.230 nan 0.000 0.437 513 S N -1.105 114.583 115.700 -0.020 0.000 2.474 513 S HA -0.138 4.330 4.470 -0.003 0.000 0.235 513 S C 1.709 176.309 174.600 -0.002 0.000 0.997 513 S CA 0.814 59.006 58.200 -0.013 0.000 0.949 513 S CB -0.103 63.087 63.200 -0.018 0.000 0.766 513 S HN 0.539 nan 8.310 nan 0.000 0.517 514 Q N 0.056 119.860 119.800 0.007 0.000 2.384 514 Q HA 0.258 4.596 4.340 -0.003 0.000 0.207 514 Q C 1.185 177.199 176.000 0.023 0.000 0.904 514 Q CA 0.304 56.118 55.803 0.019 0.000 0.933 514 Q CB 0.269 29.027 28.738 0.034 0.000 1.077 514 Q HN 0.493 nan 8.270 nan 0.000 0.522 515 G N 0.555 109.366 108.800 0.019 0.000 2.894 515 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.247 515 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.247 515 G C 0.556 175.474 174.900 0.031 0.000 1.442 515 G CA -0.064 45.048 45.100 0.020 0.000 0.897 515 G HN 0.597 nan 8.290 nan 0.000 0.550 516 G N -0.261 108.557 108.800 0.030 0.000 2.660 516 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.321 516 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.321 516 G C 1.432 176.359 174.900 0.046 0.000 1.246 516 G CA 1.808 46.929 45.100 0.035 0.000 1.000 516 G HN 1.403 nan 8.290 nan 0.000 0.550 517 R N 0.535 121.067 120.500 0.053 0.000 2.075 517 R HA 0.141 4.479 4.340 -0.003 0.000 0.232 517 R C 3.213 179.567 176.300 0.091 0.000 1.126 517 R CA 1.750 57.889 56.100 0.066 0.000 0.963 517 R CB -0.702 29.637 30.300 0.066 0.000 0.858 517 R HN 0.630 nan 8.270 nan 0.000 0.435 518 A N 1.640 124.518 122.820 0.096 0.000 1.902 518 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 518 A C 2.393 180.035 177.584 0.097 0.000 1.181 518 A CA 1.730 53.844 52.037 0.127 0.000 0.623 518 A CB -0.584 18.484 19.000 0.114 0.000 0.818 518 A HN 0.387 nan 8.150 nan 0.000 0.443 519 A N -0.842 122.016 122.820 0.063 0.000 2.070 519 A HA -0.055 4.263 4.320 -0.003 0.000 0.220 519 A C 2.196 179.811 177.584 0.052 0.000 1.159 519 A CA 2.161 54.221 52.037 0.038 0.000 0.656 519 A CB -1.040 17.975 19.000 0.024 0.000 0.800 519 A HN 0.487 nan 8.150 nan 0.000 0.453 520 T N -1.153 113.451 114.554 0.083 0.000 2.857 520 T HA -0.137 4.211 4.350 -0.003 0.000 0.266 520 T C 1.874 176.650 174.700 0.126 0.000 1.048 520 T CA 1.292 63.471 62.100 0.132 0.000 1.139 520 T CB -0.686 68.237 68.868 0.092 0.000 0.874 520 T HN 0.562 nan 8.240 nan 0.000 0.455 521 C N 1.736 121.088 119.300 0.086 0.000 2.413 521 C HA 0.021 4.479 4.460 -0.003 0.000 0.276 521 C C 3.151 178.146 174.990 0.008 0.000 1.248 521 C CA 0.668 59.702 59.018 0.026 0.000 1.742 521 C CB -1.536 26.245 27.740 0.068 0.000 2.017 521 C HN 0.735 nan 8.230 nan 0.000 0.481 522 G N -0.234 108.582 108.800 0.027 0.000 2.421 522 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 522 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 522 G C 1.629 176.514 174.900 -0.024 0.000 1.143 522 G CA 0.918 46.031 45.100 0.021 0.000 0.784 522 G HN 0.622 nan 8.290 nan 0.000 0.541 523 K N -1.102 119.261 120.400 -0.062 0.000 2.097 523 K HA -0.004 4.314 4.320 -0.003 0.000 0.205 523 K C 1.904 178.272 176.600 -0.386 0.000 1.050 523 K CA 1.058 57.215 56.287 -0.217 0.000 0.938 523 K CB -0.169 32.191 32.500 -0.233 0.000 0.718 523 K HN 0.423 nan 8.250 nan 0.000 0.442 524 Y N -0.652 119.488 120.300 -0.268 0.000 2.464 524 Y HA 0.168 4.716 4.550 -0.004 0.000 0.288 524 Y C 1.474 177.066 175.900 -0.514 0.000 1.133 524 Y CA 0.318 58.081 58.100 -0.562 0.000 1.223 524 Y CB 0.416 38.334 38.460 -0.903 0.000 1.187 524 Y HN -0.121 nan 8.280 nan 0.000 0.539 525 L N -1.584 119.512 121.223 -0.213 0.000 2.558 525 L HA 0.042 4.380 4.340 -0.003 0.000 0.225 525 L C 0.023 176.602 176.870 -0.485 0.000 1.128 525 L CA 0.826 55.500 54.840 -0.276 0.000 0.868 525 L CB 0.032 41.820 42.059 -0.452 0.000 1.006 525 L HN 0.171 nan 8.230 nan 0.000 0.454 526 F N -2.062 117.832 119.950 -0.092 0.000 2.993 526 F HA 0.121 4.646 4.527 -0.004 0.000 0.338 526 F C 1.667 177.125 175.800 -0.568 0.000 1.199 526 F CA -0.472 57.263 58.000 -0.443 0.000 1.069 526 F CB -0.183 38.578 39.000 -0.397 0.000 1.294 526 F HN 0.009 nan 8.300 nan 0.000 0.513 527 N N 1.620 120.233 118.700 -0.144 0.000 2.443 527 N HA -0.180 4.558 4.740 -0.003 0.000 0.184 527 N C 1.604 177.078 175.510 -0.060 0.000 1.037 527 N CA 1.509 54.485 53.050 -0.124 0.000 0.896 527 N CB -0.177 38.246 38.487 -0.107 0.000 0.959 527 N HN 0.639 nan 8.380 nan 0.000 0.442 528 W N -0.401 120.935 121.300 0.060 0.000 2.825 528 W HA 0.257 4.914 4.660 -0.003 0.000 0.243 528 W C 1.142 177.711 176.519 0.084 0.000 1.293 528 W CA 0.367 57.755 57.345 0.072 0.000 1.403 528 W CB -0.556 28.958 29.460 0.089 0.000 1.134 528 W HN 0.071 nan 8.180 nan 0.000 0.666 529 A N 1.521 124.068 122.820 -0.456 0.000 2.115 529 A HA 0.193 4.511 4.320 -0.003 0.000 0.211 529 A C 1.130 178.618 177.584 -0.160 0.000 1.169 529 A CA 0.608 52.392 52.037 -0.421 0.000 0.787 529 A CB -0.825 17.692 19.000 -0.806 0.000 0.858 529 A HN 0.074 nan 8.150 nan 0.000 0.474 530 V N -0.269 119.564 119.914 -0.136 0.000 2.655 530 V HA 0.322 4.440 4.120 -0.003 0.000 0.300 530 V C 0.018 176.094 176.094 -0.031 0.000 1.044 530 V CA -0.929 61.322 62.300 -0.082 0.000 1.095 530 V CB -0.092 31.682 31.823 -0.083 0.000 0.952 530 V HN 0.341 nan 8.190 nan 0.000 0.485 531 K N 0.000 120.386 120.400 -0.023 0.000 2.780 531 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 531 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 531 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543