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 3d28_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.550 174.600 -0.084 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 M N 3.080 122.630 119.600 -0.082 0.000 2.219 2 M HA 0.281 4.761 4.480 0.000 0.000 0.353 2 M C 1.797 177.976 176.300 -0.202 0.000 1.304 2 M CA -0.062 55.176 55.300 -0.103 0.000 1.115 2 M CB 0.511 33.082 32.600 -0.048 0.000 1.664 2 M HN 0.992 nan 8.290 nan 0.000 0.459 3 S N 2.660 118.171 115.700 -0.315 0.000 2.399 3 S HA -0.077 4.393 4.470 0.000 0.000 0.231 3 S C 0.104 174.280 174.600 -0.708 0.000 1.022 3 S CA 0.941 58.835 58.200 -0.510 0.000 0.983 3 S CB -0.221 62.607 63.200 -0.621 0.000 0.803 3 S HN 0.644 nan 8.310 nan 0.000 0.480 4 Y N 0.081 120.230 120.300 -0.251 0.000 2.562 4 Y HA 0.578 5.128 4.550 0.000 0.000 0.345 4 Y C -0.155 175.450 175.900 -0.491 0.000 1.045 4 Y CA -1.025 56.785 58.100 -0.484 0.000 1.028 4 Y CB 1.998 39.992 38.460 -0.777 0.000 1.297 4 Y HN -0.156 nan 8.280 nan 0.000 0.463 5 T N 1.165 115.471 114.554 -0.414 0.000 2.863 5 T HA 0.437 4.787 4.350 0.000 0.000 0.285 5 T C -1.506 172.938 174.700 -0.427 0.000 1.009 5 T CA -0.811 61.116 62.100 -0.288 0.000 0.989 5 T CB 0.709 69.516 68.868 -0.101 0.000 1.004 5 T HN 0.461 nan 8.240 nan 0.000 0.455 6 W N 1.374 122.731 121.300 0.096 0.000 2.600 6 W HA 0.366 5.026 4.660 0.000 0.000 0.325 6 W C 1.550 178.098 176.519 0.049 0.000 1.034 6 W CA -0.960 56.425 57.345 0.067 0.000 1.226 6 W CB 1.218 30.702 29.460 0.040 0.000 1.379 6 W HN 0.838 nan 8.180 nan 0.000 0.466 7 T N -1.382 113.338 114.554 0.277 0.000 2.951 7 T HA 0.189 4.539 4.350 0.000 0.000 0.268 7 T C 1.511 176.296 174.700 0.142 0.000 1.073 7 T CA 1.376 63.575 62.100 0.165 0.000 1.134 7 T CB -0.148 68.796 68.868 0.126 0.000 0.884 7 T HN 1.144 nan 8.240 nan 0.000 0.479 8 G N 0.855 109.752 108.800 0.162 0.000 2.336 8 G HA2 0.126 4.086 3.960 0.000 0.000 0.194 8 G HA3 0.126 4.086 3.960 0.000 0.000 0.194 8 G C 0.292 175.226 174.900 0.057 0.000 0.999 8 G CA -0.120 45.033 45.100 0.089 0.000 0.669 8 G HN 1.053 nan 8.290 nan 0.000 0.482 9 A N 0.773 123.641 122.820 0.080 0.000 2.407 9 A HA 0.724 5.044 4.320 0.000 0.000 0.248 9 A C 0.604 178.206 177.584 0.030 0.000 1.082 9 A CA 0.052 52.122 52.037 0.054 0.000 0.785 9 A CB 0.304 19.344 19.000 0.066 0.000 1.020 9 A HN 0.783 nan 8.150 nan 0.000 0.489 10 L N 1.690 122.917 121.223 0.006 0.000 2.399 10 L HA 0.330 4.670 4.340 0.000 0.000 0.266 10 L C -0.053 176.812 176.870 -0.008 0.000 1.114 10 L CA -0.316 54.511 54.840 -0.021 0.000 0.804 10 L CB 0.933 42.979 42.059 -0.021 0.000 1.146 10 L HN 0.553 nan 8.230 nan 0.000 0.451 11 I N 1.862 122.413 120.570 -0.031 0.000 2.322 11 I HA 0.096 4.266 4.170 0.000 0.000 0.292 11 I C 0.450 176.569 176.117 0.003 0.000 1.060 11 I CA -0.082 61.214 61.300 -0.008 0.000 1.309 11 I CB 0.766 38.749 38.000 -0.029 0.000 1.415 11 I HN 0.648 nan 8.210 nan 0.000 0.492 12 T N 4.989 119.554 114.554 0.017 0.000 2.902 12 T HA 0.563 4.914 4.350 0.000 0.000 0.283 12 T C -2.443 172.275 174.700 0.032 0.000 1.009 12 T CA -2.037 60.075 62.100 0.020 0.000 1.051 12 T CB 1.710 70.589 68.868 0.017 0.000 0.999 12 T HN 0.254 nan 8.240 nan 0.000 0.474 13 P HA 0.333 nan 4.420 nan 0.000 0.276 13 P C 0.278 177.601 177.300 0.039 0.000 1.244 13 P CA -0.679 62.444 63.100 0.039 0.000 0.801 13 P CB 0.937 32.660 31.700 0.037 0.000 1.006 14 C N 1.135 120.461 119.300 0.044 0.000 2.675 14 C HA 0.233 4.693 4.460 0.000 0.000 0.285 14 C C 1.931 176.940 174.990 0.032 0.000 1.282 14 C CA 1.488 60.530 59.018 0.040 0.000 1.708 14 C CB -1.058 26.710 27.740 0.046 0.000 2.134 14 C HN 0.681 nan 8.230 nan 0.000 0.494 15 A N 0.069 122.910 122.820 0.035 0.000 3.179 15 A HA 0.745 5.066 4.320 0.000 0.000 0.213 15 A C 0.077 177.685 177.584 0.041 0.000 1.752 15 A CA 0.391 52.449 52.037 0.035 0.000 0.857 15 A CB -0.727 18.294 19.000 0.036 0.000 1.798 15 A HN 0.642 nan 8.150 nan 0.000 0.606 16 A N -0.589 122.260 122.820 0.047 0.000 2.354 16 A HA 0.563 4.883 4.320 0.000 0.000 0.269 16 A C -0.261 177.368 177.584 0.075 0.000 1.109 16 A CA -0.168 51.902 52.037 0.055 0.000 0.800 16 A CB -0.001 19.031 19.000 0.053 0.000 1.045 16 A HN 0.638 nan 8.150 nan 0.000 0.489 17 E N 0.919 121.167 120.200 0.081 0.000 2.210 17 E HA 0.381 4.732 4.350 0.000 0.000 0.266 17 E C -1.237 175.447 176.600 0.140 0.000 0.883 17 E CA -0.375 56.088 56.400 0.105 0.000 0.761 17 E CB 1.865 31.614 29.700 0.082 0.000 1.156 17 E HN 0.740 nan 8.360 nan 0.000 0.412 18 E N 1.050 121.381 120.200 0.219 0.000 2.158 18 E HA 0.167 4.517 4.350 0.000 0.000 0.271 18 E C 0.088 176.927 176.600 0.399 0.000 0.911 18 E CA -0.264 56.307 56.400 0.286 0.000 0.767 18 E CB 1.565 31.457 29.700 0.319 0.000 1.120 18 E HN 0.508 nan 8.360 nan 0.000 0.405 19 S N 2.282 118.176 115.700 0.322 0.000 2.483 19 S HA 0.113 4.584 4.470 0.000 0.000 0.221 19 S C 0.737 175.620 174.600 0.473 0.000 1.030 19 S CA 0.020 58.431 58.200 0.352 0.000 0.925 19 S CB 0.279 63.616 63.200 0.227 0.000 0.795 19 S HN 0.168 nan 8.310 nan 0.000 0.511 20 K N 1.654 122.262 120.400 0.347 0.000 2.110 20 K HA 0.406 4.726 4.320 0.000 0.000 0.263 20 K C -0.643 175.983 176.600 0.043 0.000 0.975 20 K CA -0.986 55.453 56.287 0.253 0.000 0.895 20 K CB 1.530 34.109 32.500 0.131 0.000 1.060 20 K HN 0.255 nan 8.250 nan 0.000 0.448 21 L N 4.786 126.016 121.223 0.013 0.000 2.615 21 L HA 0.060 4.400 4.340 0.000 0.000 0.271 21 L C -2.236 174.358 176.870 -0.460 0.000 1.183 21 L CA -0.625 54.011 54.840 -0.339 0.000 0.933 21 L CB -0.189 41.873 42.059 0.005 0.000 1.199 21 L HN 0.362 nan 8.230 nan 0.000 0.487 22 P HA 0.241 nan 4.420 nan 0.000 0.275 22 P C -1.052 176.033 177.300 -0.358 0.000 1.227 22 P CA -0.117 62.691 63.100 -0.487 0.000 0.781 22 P CB 0.627 31.991 31.700 -0.560 0.000 0.906 23 I N 2.845 123.255 120.570 -0.267 0.000 2.406 23 I HA 0.348 4.518 4.170 0.000 0.000 0.290 23 I C 0.462 176.484 176.117 -0.157 0.000 0.999 23 I CA -0.734 60.413 61.300 -0.254 0.000 1.124 23 I CB 1.226 39.041 38.000 -0.308 0.000 1.289 23 I HN 0.457 nan 8.210 nan 0.000 0.441 24 N N 4.686 123.315 118.700 -0.119 0.000 3.100 24 N HA 0.475 5.215 4.740 0.000 0.000 0.344 24 N C 0.573 176.053 175.510 -0.049 0.000 1.413 24 N CA -0.425 52.585 53.050 -0.066 0.000 0.752 24 N CB 0.609 39.074 38.487 -0.036 0.000 1.519 24 N HN 0.401 nan 8.380 nan 0.000 0.620 25 A N -0.517 122.286 122.820 -0.028 0.000 2.015 25 A HA 0.099 4.419 4.320 0.000 0.000 0.219 25 A C 1.873 179.452 177.584 -0.007 0.000 1.163 25 A CA 0.933 52.959 52.037 -0.018 0.000 0.646 25 A CB -0.908 18.083 19.000 -0.015 0.000 0.806 25 A HN 0.551 nan 8.150 nan 0.000 0.448 26 L N -1.067 120.155 121.223 -0.002 0.000 2.567 26 L HA 0.061 4.402 4.340 0.000 0.000 0.225 26 L C 2.372 179.286 176.870 0.073 0.000 1.119 26 L CA 0.329 55.185 54.840 0.026 0.000 0.871 26 L CB -0.113 41.943 42.059 -0.004 0.000 1.036 26 L HN 0.208 nan 8.230 nan 0.000 0.459 27 S N 0.588 116.310 115.700 0.037 0.000 2.356 27 S HA -0.123 4.348 4.470 0.000 0.000 0.223 27 S C 1.736 176.406 174.600 0.117 0.000 1.032 27 S CA 1.347 59.580 58.200 0.054 0.000 1.005 27 S CB -0.175 63.003 63.200 -0.037 0.000 0.867 27 S HN 0.479 nan 8.310 nan 0.000 0.449 28 N N 1.607 120.380 118.700 0.123 0.000 2.289 28 N HA -0.060 4.681 4.740 0.000 0.000 0.184 28 N C 1.844 177.364 175.510 0.018 0.000 1.016 28 N CA 1.249 54.370 53.050 0.118 0.000 0.872 28 N CB -0.533 38.010 38.487 0.093 0.000 0.973 28 N HN 0.557 nan 8.380 nan 0.000 0.433 29 S N -0.242 115.458 115.700 0.000 0.000 2.474 29 S HA -0.044 4.427 4.470 0.000 0.000 0.235 29 S C 1.744 176.284 174.600 -0.100 0.000 0.997 29 S CA 0.442 58.598 58.200 -0.073 0.000 0.949 29 S CB -0.119 63.058 63.200 -0.037 0.000 0.766 29 S HN 0.274 nan 8.310 nan 0.000 0.517 30 L N -0.409 120.803 121.223 -0.019 0.000 2.388 30 L HA 0.611 4.951 4.340 0.000 0.000 0.209 30 L C 0.044 176.950 176.870 0.061 0.000 1.061 30 L CA 0.684 55.544 54.840 0.034 0.000 0.834 30 L CB 0.320 42.203 42.059 -0.294 0.000 1.029 30 L HN 0.444 nan 8.230 nan 0.000 0.473 31 L N -0.660 120.569 121.223 0.010 0.000 2.543 31 L HA 0.417 4.757 4.340 0.000 0.000 0.265 31 L C 0.445 177.225 176.870 -0.150 0.000 0.945 31 L CA -0.543 54.268 54.840 -0.047 0.000 0.869 31 L CB 1.491 43.555 42.059 0.010 0.000 1.294 31 L HN -0.104 nan 8.230 nan 0.000 0.405 32 R N 1.014 121.327 120.500 -0.311 0.000 2.105 32 R HA 0.146 4.486 4.340 0.000 0.000 0.214 32 R C -0.028 175.957 176.300 -0.526 0.000 1.091 32 R CA 0.639 56.503 56.100 -0.393 0.000 1.007 32 R CB 0.016 30.174 30.300 -0.235 0.000 0.912 32 R HN 0.650 nan 8.270 nan 0.000 0.450 33 H N 0.369 119.247 119.070 -0.320 0.000 2.982 33 H HA 0.116 4.672 4.556 0.000 0.000 0.261 33 H C 0.387 175.630 175.328 -0.141 0.000 1.603 33 H CA -0.267 55.654 56.048 -0.212 0.000 1.398 33 H CB 0.139 29.856 29.762 -0.074 0.000 1.693 33 H HN 0.296 nan 8.280 nan 0.000 0.535 34 H N 1.004 120.159 119.070 0.143 0.000 2.495 34 H HA -0.104 4.452 4.556 0.000 0.000 0.287 34 H C 1.576 176.974 175.328 0.117 0.000 1.033 34 H CA 0.879 56.986 56.048 0.099 0.000 1.307 34 H CB 0.338 30.132 29.762 0.054 0.000 1.401 34 H HN 0.701 nan 8.280 nan 0.000 0.555 35 N N 0.532 119.358 118.700 0.209 0.000 2.398 35 N HA -0.051 4.689 4.740 0.000 0.000 0.188 35 N C 0.846 176.462 175.510 0.176 0.000 1.122 35 N CA 0.246 53.399 53.050 0.171 0.000 0.866 35 N CB 0.264 38.820 38.487 0.116 0.000 0.970 35 N HN 0.282 nan 8.380 nan 0.000 0.462 36 M N 0.714 120.429 119.600 0.192 0.000 2.514 36 M HA 0.174 4.654 4.480 0.000 0.000 0.258 36 M C 0.312 176.778 176.300 0.277 0.000 1.119 36 M CA 0.222 55.645 55.300 0.205 0.000 1.111 36 M CB 0.146 32.851 32.600 0.176 0.000 1.390 36 M HN -0.103 nan 8.290 nan 0.000 0.475 37 V N 1.521 121.607 119.914 0.286 0.000 2.435 37 V HA 0.384 4.504 4.120 0.000 0.000 0.290 37 V C -0.772 175.578 176.094 0.427 0.000 1.030 37 V CA -0.762 61.719 62.300 0.301 0.000 0.881 37 V CB 1.046 33.029 31.823 0.267 0.000 0.983 37 V HN 0.412 nan 8.190 nan 0.000 0.445 38 Y N 2.510 122.986 120.300 0.293 0.000 2.609 38 Y HA 0.901 5.451 4.550 0.000 0.000 0.336 38 Y C -0.537 175.462 175.900 0.166 0.000 1.129 38 Y CA -1.338 56.944 58.100 0.304 0.000 1.040 38 Y CB 1.487 40.074 38.460 0.212 0.000 1.310 38 Y HN 0.712 nan 8.280 nan 0.000 0.460 39 A N 1.679 124.571 122.820 0.121 0.000 2.337 39 A HA 0.677 4.997 4.320 0.000 0.000 0.329 39 A C -0.093 177.563 177.584 0.119 0.000 1.146 39 A CA -0.408 51.473 52.037 -0.259 0.000 0.800 39 A CB 0.512 19.021 19.000 -0.819 0.000 1.220 39 A HN 1.107 nan 8.150 nan 0.000 0.472 40 T N 0.306 114.924 114.554 0.107 0.000 2.930 40 T HA 0.515 4.865 4.350 0.000 0.000 0.306 40 T C 0.407 175.157 174.700 0.084 0.000 1.045 40 T CA 0.446 62.662 62.100 0.194 0.000 1.134 40 T CB 0.453 69.460 68.868 0.232 0.000 0.961 40 T HN 1.354 nan 8.240 nan 0.000 0.545 41 T N -1.715 112.897 114.554 0.096 0.000 2.838 41 T HA 0.490 4.840 4.350 0.000 0.000 0.292 41 T C 1.253 175.984 174.700 0.051 0.000 1.113 41 T CA -0.314 61.825 62.100 0.065 0.000 1.008 41 T CB 1.269 70.183 68.868 0.077 0.000 1.259 41 T HN 0.762 nan 8.240 nan 0.000 0.520 42 S N -0.523 115.201 115.700 0.040 0.000 2.584 42 S HA -0.068 4.402 4.470 0.000 0.000 0.240 42 S C 1.781 176.388 174.600 0.012 0.000 0.975 42 S CA 0.265 58.479 58.200 0.024 0.000 0.949 42 S CB -0.553 62.662 63.200 0.024 0.000 0.761 42 S HN 0.646 nan 8.310 nan 0.000 0.536 43 R N 2.380 122.893 120.500 0.023 0.000 2.075 43 R HA 0.027 4.368 4.340 0.000 0.000 0.232 43 R C 2.413 178.712 176.300 -0.001 0.000 1.126 43 R CA 1.725 57.833 56.100 0.014 0.000 0.963 43 R CB -0.736 29.582 30.300 0.029 0.000 0.858 43 R HN 0.666 nan 8.270 nan 0.000 0.435 44 S N -0.939 114.765 115.700 0.008 0.000 2.575 44 S HA 0.208 4.678 4.470 0.000 0.000 0.215 44 S C 1.838 176.420 174.600 -0.029 0.000 0.966 44 S CA 0.278 58.475 58.200 -0.006 0.000 0.911 44 S CB 0.462 63.673 63.200 0.018 0.000 0.780 44 S HN 0.292 nan 8.310 nan 0.000 0.514 45 A N 1.989 124.786 122.820 -0.039 0.000 2.032 45 A HA 0.092 4.413 4.320 0.000 0.000 0.221 45 A C 2.219 179.712 177.584 -0.153 0.000 1.165 45 A CA 1.532 53.524 52.037 -0.075 0.000 0.645 45 A CB -1.524 17.435 19.000 -0.069 0.000 0.807 45 A HN 0.639 nan 8.150 nan 0.000 0.453 46 G N -0.848 107.861 108.800 -0.151 0.000 2.443 46 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 46 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 46 G C 1.473 176.270 174.900 -0.172 0.000 1.131 46 G CA 0.796 45.774 45.100 -0.203 0.000 0.775 46 G HN 0.445 nan 8.290 nan 0.000 0.547 47 L N -0.390 120.770 121.223 -0.106 0.000 2.131 47 L HA 0.104 4.444 4.340 0.000 0.000 0.206 47 L C 2.929 179.764 176.870 -0.058 0.000 1.087 47 L CA 0.933 55.732 54.840 -0.069 0.000 0.767 47 L CB -0.122 41.913 42.059 -0.041 0.000 0.917 47 L HN 0.198 nan 8.230 nan 0.000 0.441 48 R N 0.204 120.667 120.500 -0.062 0.000 2.075 48 R HA -0.177 4.163 4.340 0.000 0.000 0.232 48 R C 2.184 178.453 176.300 -0.052 0.000 1.126 48 R CA 1.622 57.706 56.100 -0.027 0.000 0.963 48 R CB -0.391 29.902 30.300 -0.011 0.000 0.858 48 R HN 0.387 nan 8.270 nan 0.000 0.435 49 Q N 0.211 119.889 119.800 -0.204 0.000 2.112 49 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 49 Q C 1.895 177.819 176.000 -0.127 0.000 0.987 49 Q CA 1.987 57.561 55.803 -0.381 0.000 0.858 49 Q CB -0.253 27.896 28.738 -0.981 0.000 0.905 49 Q HN 0.217 nan 8.270 nan 0.000 0.420 50 K N 1.530 121.869 120.400 -0.101 0.000 2.026 50 K HA -0.187 4.133 4.320 0.000 0.000 0.208 50 K C 1.636 178.319 176.600 0.138 0.000 1.048 50 K CA 1.499 57.805 56.287 0.031 0.000 0.929 50 K CB -0.005 32.491 32.500 -0.006 0.000 0.713 50 K HN 0.097 nan 8.250 nan 0.000 0.439 51 K N 0.793 121.259 120.400 0.110 0.000 2.148 51 K HA -0.079 4.241 4.320 0.000 0.000 0.204 51 K C 1.972 178.755 176.600 0.304 0.000 1.050 51 K CA 1.401 57.780 56.287 0.153 0.000 0.942 51 K CB -0.059 32.498 32.500 0.095 0.000 0.724 51 K HN 0.225 nan 8.250 nan 0.000 0.446 52 V N -1.567 118.550 119.914 0.338 0.000 3.235 52 V HA 0.012 4.133 4.120 0.000 0.000 0.259 52 V C 0.605 177.025 176.094 0.544 0.000 1.133 52 V CA 0.365 62.955 62.300 0.484 0.000 1.128 52 V CB -0.205 31.862 31.823 0.407 0.000 0.757 52 V HN -0.026 nan 8.190 nan 0.000 0.469 53 T N 4.688 119.561 114.554 0.532 0.000 2.747 53 T HA 0.659 5.009 4.350 0.000 0.000 0.301 53 T C -0.708 174.257 174.700 0.442 0.000 0.952 53 T CA 0.029 62.407 62.100 0.462 0.000 0.983 53 T CB -0.247 68.954 68.868 0.555 0.000 0.930 53 T HN 0.632 nan 8.240 nan 0.000 0.494 54 F N -0.403 119.648 119.950 0.170 0.000 2.693 54 F HA 0.605 5.132 4.527 0.000 0.000 0.309 54 F C -1.021 174.815 175.800 0.060 0.000 1.129 54 F CA -1.851 56.209 58.000 0.102 0.000 0.948 54 F CB 0.765 39.816 39.000 0.085 0.000 1.315 54 F HN 0.217 nan 8.300 nan 0.000 0.447 55 D N 1.358 121.882 120.400 0.206 0.000 2.348 55 D HA 0.369 5.009 4.640 0.000 0.000 0.253 55 D C -0.658 175.725 176.300 0.138 0.000 1.161 55 D CA 0.159 54.215 54.000 0.093 0.000 0.876 55 D CB 0.728 41.582 40.800 0.089 0.000 1.160 55 D HN 0.558 nan 8.370 nan 0.000 0.459 56 R N 2.696 123.211 120.500 0.023 0.000 2.368 56 R HA 0.617 4.958 4.340 0.000 0.000 0.302 56 R C -0.701 175.616 176.300 0.029 0.000 1.002 56 R CA -0.481 55.651 56.100 0.052 0.000 0.929 56 R CB 1.053 31.335 30.300 -0.029 0.000 1.073 56 R HN 0.431 nan 8.270 nan 0.000 0.464 57 L N 1.923 123.171 121.223 0.042 0.000 2.362 57 L HA 0.521 4.861 4.340 0.000 0.000 0.271 57 L C -0.371 176.501 176.870 0.002 0.000 1.002 57 L CA -0.719 54.129 54.840 0.013 0.000 0.818 57 L CB 2.119 44.187 42.059 0.015 0.000 1.298 57 L HN 0.412 nan 8.230 nan 0.000 0.420 58 Q N 1.639 121.427 119.800 -0.019 0.000 2.305 58 Q HA 0.570 4.910 4.340 0.000 0.000 0.271 58 Q C -1.635 174.338 176.000 -0.044 0.000 1.046 58 Q CA -0.581 55.203 55.803 -0.032 0.000 0.798 58 Q CB 3.513 32.214 28.738 -0.062 0.000 1.286 58 Q HN 0.342 nan 8.270 nan 0.000 0.435 59 V N 4.760 124.656 119.914 -0.030 0.000 2.376 59 V HA 0.407 4.527 4.120 0.000 0.000 0.287 59 V C -0.745 175.349 176.094 0.001 0.000 1.015 59 V CA -0.500 61.782 62.300 -0.030 0.000 0.834 59 V CB 1.367 33.169 31.823 -0.035 0.000 1.001 59 V HN 0.612 nan 8.190 nan 0.000 0.428 60 L N 5.780 126.953 121.223 -0.084 0.000 2.276 60 L HA 0.565 4.905 4.340 0.000 0.000 0.286 60 L C -0.085 176.783 176.870 -0.003 0.000 1.024 60 L CA -0.654 54.075 54.840 -0.186 0.000 0.826 60 L CB 1.308 43.059 42.059 -0.512 0.000 1.211 60 L HN 0.653 nan 8.230 nan 0.000 0.422 61 D N 0.426 120.912 120.400 0.144 0.000 2.539 61 D HA 0.126 4.766 4.640 0.000 0.000 0.276 61 D C 0.281 176.651 176.300 0.115 0.000 1.206 61 D CA -0.617 53.458 54.000 0.125 0.000 1.081 61 D CB 0.827 41.723 40.800 0.160 0.000 1.142 61 D HN 0.322 nan 8.370 nan 0.000 0.595 62 D N -1.602 118.795 120.400 -0.004 0.000 2.178 62 D HA -0.131 4.509 4.640 0.000 0.000 0.202 62 D C 1.766 178.037 176.300 -0.048 0.000 0.974 62 D CA 1.054 55.015 54.000 -0.065 0.000 0.841 62 D CB -0.071 40.629 40.800 -0.167 0.000 0.953 62 D HN 0.381 nan 8.370 nan 0.000 0.478 63 H N -0.756 118.382 119.070 0.113 0.000 2.387 63 H HA -0.157 4.400 4.556 0.000 0.000 0.299 63 H C 1.848 177.213 175.328 0.061 0.000 1.099 63 H CA 1.126 57.231 56.048 0.095 0.000 1.315 63 H CB -0.634 29.208 29.762 0.134 0.000 1.380 63 H HN 0.321 nan 8.280 nan 0.000 0.513 64 Y N 2.059 122.380 120.300 0.035 0.000 2.070 64 Y HA -0.240 4.311 4.550 0.000 0.000 0.280 64 Y C 2.674 178.526 175.900 -0.080 0.000 1.148 64 Y CA 1.750 59.758 58.100 -0.153 0.000 1.125 64 Y CB -0.115 38.191 38.460 -0.257 0.000 0.975 64 Y HN -0.058 nan 8.280 nan 0.000 0.492 65 R N 0.059 120.607 120.500 0.080 0.000 2.148 65 R HA -0.122 4.218 4.340 0.000 0.000 0.227 65 R C 1.697 177.967 176.300 -0.049 0.000 1.103 65 R CA 1.185 57.281 56.100 -0.006 0.000 0.983 65 R CB -0.259 30.090 30.300 0.082 0.000 0.874 65 R HN 0.448 nan 8.270 nan 0.000 0.451 66 D N 0.269 120.659 120.400 -0.016 0.000 2.084 66 D HA -0.124 4.516 4.640 0.000 0.000 0.194 66 D C 1.987 178.272 176.300 -0.024 0.000 0.990 66 D CA 1.119 55.116 54.000 -0.006 0.000 0.826 66 D CB -0.272 40.549 40.800 0.034 0.000 0.971 66 D HN -0.023 nan 8.370 nan 0.000 0.453 67 V N 1.195 121.083 119.914 -0.043 0.000 2.343 67 V HA -0.208 3.912 4.120 0.000 0.000 0.247 67 V C 2.474 178.517 176.094 -0.084 0.000 1.051 67 V CA 1.014 63.286 62.300 -0.047 0.000 1.036 67 V CB -0.458 31.323 31.823 -0.070 0.000 0.654 67 V HN 0.120 nan 8.190 nan 0.000 0.451 68 L N 0.139 121.245 121.223 -0.195 0.000 2.017 68 L HA -0.167 4.173 4.340 0.000 0.000 0.208 68 L C 2.404 179.208 176.870 -0.109 0.000 1.073 68 L CA 1.984 56.700 54.840 -0.207 0.000 0.745 68 L CB -0.832 41.026 42.059 -0.334 0.000 0.894 68 L HN 0.189 nan 8.230 nan 0.000 0.432 69 K N -0.385 119.967 120.400 -0.079 0.000 2.020 69 K HA -0.248 4.072 4.320 0.000 0.000 0.212 69 K C 1.964 178.544 176.600 -0.033 0.000 1.050 69 K CA 2.265 58.525 56.287 -0.045 0.000 0.929 69 K CB -0.185 32.298 32.500 -0.029 0.000 0.714 69 K HN 0.525 nan 8.250 nan 0.000 0.443 70 E N 0.245 120.432 120.200 -0.021 0.000 2.058 70 E HA -0.211 4.139 4.350 0.000 0.000 0.194 70 E C 2.101 178.691 176.600 -0.016 0.000 0.997 70 E CA 1.569 57.967 56.400 -0.005 0.000 0.801 70 E CB -0.133 29.580 29.700 0.021 0.000 0.746 70 E HN 0.311 nan 8.360 nan 0.000 0.450 71 M N 0.609 120.194 119.600 -0.025 0.000 2.117 71 M HA -0.184 4.296 4.480 0.000 0.000 0.262 71 M C 2.178 178.440 176.300 -0.064 0.000 1.065 71 M CA 1.472 56.740 55.300 -0.055 0.000 1.114 71 M CB -0.187 32.377 32.600 -0.061 0.000 1.361 71 M HN -0.035 nan 8.290 nan 0.000 0.408 72 K N 0.298 120.663 120.400 -0.058 0.000 2.057 72 K HA -0.082 4.238 4.320 0.000 0.000 0.207 72 K C 2.164 178.741 176.600 -0.037 0.000 1.049 72 K CA 1.404 57.661 56.287 -0.050 0.000 0.931 72 K CB -0.255 32.216 32.500 -0.048 0.000 0.714 72 K HN 0.299 nan 8.250 nan 0.000 0.440 73 A N 1.887 124.688 122.820 -0.031 0.000 1.877 73 A HA -0.214 4.107 4.320 0.000 0.000 0.216 73 A C 1.944 179.512 177.584 -0.027 0.000 1.186 73 A CA 1.624 53.647 52.037 -0.023 0.000 0.620 73 A CB -0.339 18.651 19.000 -0.017 0.000 0.822 73 A HN 0.182 nan 8.150 nan 0.000 0.443 74 K N -0.418 119.960 120.400 -0.036 0.000 2.032 74 K HA -0.091 4.229 4.320 0.000 0.000 0.209 74 K C 2.222 178.791 176.600 -0.052 0.000 1.048 74 K CA 1.214 57.473 56.287 -0.046 0.000 0.927 74 K CB -0.340 32.122 32.500 -0.063 0.000 0.712 74 K HN 0.444 nan 8.250 nan 0.000 0.441 75 A N 1.120 123.907 122.820 -0.054 0.000 2.070 75 A HA -0.152 4.168 4.320 0.000 0.000 0.220 75 A C 2.038 179.607 177.584 -0.024 0.000 1.159 75 A CA 1.975 53.986 52.037 -0.044 0.000 0.656 75 A CB -0.515 18.462 19.000 -0.039 0.000 0.800 75 A HN 0.405 nan 8.150 nan 0.000 0.453 76 S N -0.646 115.041 115.700 -0.021 0.000 2.527 76 S HA -0.074 4.396 4.470 0.000 0.000 0.222 76 S C 1.602 176.196 174.600 -0.011 0.000 0.985 76 S CA 1.305 59.498 58.200 -0.011 0.000 0.921 76 S CB -0.942 62.252 63.200 -0.011 0.000 0.772 76 S HN 0.740 nan 8.310 nan 0.000 0.529 77 T N -0.360 114.183 114.554 -0.018 0.000 3.148 77 T HA 0.280 4.630 4.350 0.000 0.000 0.253 77 T C 0.405 175.094 174.700 -0.018 0.000 1.134 77 T CA -0.189 61.901 62.100 -0.017 0.000 1.051 77 T CB -0.446 68.410 68.868 -0.020 0.000 0.959 77 T HN 0.168 nan 8.240 nan 0.000 0.525 78 V N 1.761 121.664 119.914 -0.019 0.000 2.509 78 V HA 0.442 4.562 4.120 0.000 0.000 0.284 78 V C 0.031 176.120 176.094 -0.008 0.000 1.047 78 V CA -0.933 61.355 62.300 -0.021 0.000 0.952 78 V CB 1.332 33.136 31.823 -0.031 0.000 0.988 78 V HN 0.387 nan 8.190 nan 0.000 0.469 79 K N 3.604 124.000 120.400 -0.007 0.000 2.394 79 K HA 0.766 5.086 4.320 0.000 0.000 0.260 79 K C -0.720 175.882 176.600 0.002 0.000 0.967 79 K CA -0.365 55.923 56.287 0.002 0.000 0.855 79 K CB 1.470 33.972 32.500 0.003 0.000 1.101 79 K HN 0.848 nan 8.250 nan 0.000 0.433 80 A N 4.110 126.936 122.820 0.010 0.000 2.374 80 A HA 0.511 4.831 4.320 0.000 0.000 0.317 80 A C -1.208 176.392 177.584 0.026 0.000 1.094 80 A CA -0.925 51.119 52.037 0.012 0.000 0.765 80 A CB 1.001 20.004 19.000 0.004 0.000 1.268 80 A HN 0.835 nan 8.150 nan 0.000 0.438 81 K N 2.188 122.605 120.400 0.029 0.000 2.123 81 K HA 0.701 5.021 4.320 0.000 0.000 0.248 81 K C -1.164 175.459 176.600 0.039 0.000 0.969 81 K CA -0.627 55.679 56.287 0.032 0.000 0.882 81 K CB 1.133 33.647 32.500 0.024 0.000 1.080 81 K HN 0.550 nan 8.250 nan 0.000 0.441 82 L N 2.422 123.663 121.223 0.030 0.000 2.416 82 L HA 0.128 4.468 4.340 0.000 0.000 0.272 82 L C -0.033 176.815 176.870 -0.037 0.000 1.161 82 L CA -0.750 54.094 54.840 0.006 0.000 0.845 82 L CB 0.437 42.492 42.059 -0.006 0.000 1.119 82 L HN 0.527 nan 8.230 nan 0.000 0.464 83 L N 2.981 124.166 121.223 -0.065 0.000 2.350 83 L HA 0.256 4.597 4.340 0.000 0.000 0.275 83 L C 0.493 177.251 176.870 -0.187 0.000 1.099 83 L CA 0.384 55.168 54.840 -0.094 0.000 0.808 83 L CB 1.634 43.647 42.059 -0.076 0.000 1.149 83 L HN 0.729 nan 8.230 nan 0.000 0.442 84 S N 2.559 118.161 115.700 -0.163 0.000 2.585 84 S HA 0.162 4.632 4.470 0.000 0.000 0.273 84 S C 1.377 175.836 174.600 -0.236 0.000 1.339 84 S CA -0.470 57.614 58.200 -0.194 0.000 1.028 84 S CB 0.996 64.121 63.200 -0.125 0.000 0.906 84 S HN 0.427 nan 8.310 nan 0.000 0.528 85 V N 2.512 122.252 119.914 -0.290 0.000 2.278 85 V HA -0.236 3.884 4.120 0.000 0.000 0.251 85 V C 2.599 178.569 176.094 -0.207 0.000 1.062 85 V CA 2.605 64.715 62.300 -0.317 0.000 1.038 85 V CB -1.452 30.118 31.823 -0.422 0.000 0.646 85 V HN 0.911 nan 8.190 nan 0.000 0.447 86 E N -0.013 120.095 120.200 -0.152 0.000 2.051 86 E HA -0.192 4.159 4.350 0.000 0.000 0.192 86 E C 2.224 178.749 176.600 -0.124 0.000 0.991 86 E CA 1.399 57.730 56.400 -0.115 0.000 0.799 86 E CB -0.296 29.355 29.700 -0.082 0.000 0.748 86 E HN 0.672 nan 8.360 nan 0.000 0.449 87 E N 0.303 120.423 120.200 -0.133 0.000 2.051 87 E HA -0.188 4.162 4.350 0.000 0.000 0.192 87 E C 2.090 178.570 176.600 -0.200 0.000 0.991 87 E CA 0.980 57.292 56.400 -0.147 0.000 0.799 87 E CB -0.185 29.435 29.700 -0.133 0.000 0.748 87 E HN 0.284 nan 8.360 nan 0.000 0.449 88 A N 0.695 123.392 122.820 -0.206 0.000 1.933 88 A HA -0.211 4.109 4.320 0.000 0.000 0.218 88 A C 2.417 179.890 177.584 -0.185 0.000 1.175 88 A CA 1.239 53.145 52.037 -0.219 0.000 0.628 88 A CB -0.889 17.997 19.000 -0.190 0.000 0.814 88 A HN 0.376 nan 8.150 nan 0.000 0.444 89 C N -0.298 118.910 119.300 -0.154 0.000 2.413 89 C HA -0.057 4.403 4.460 0.000 0.000 0.277 89 C C 2.457 177.373 174.990 -0.123 0.000 1.265 89 C CA 1.205 60.151 59.018 -0.120 0.000 1.752 89 C CB -0.737 26.939 27.740 -0.106 0.000 1.998 89 C HN 0.474 nan 8.230 nan 0.000 0.489 90 K N 0.678 121.000 120.400 -0.130 0.000 2.486 90 K HA 0.135 4.456 4.320 0.000 0.000 0.194 90 K C 1.281 177.815 176.600 -0.110 0.000 1.033 90 K CA 0.637 56.861 56.287 -0.105 0.000 1.004 90 K CB -0.246 32.202 32.500 -0.087 0.000 0.798 90 K HN 0.542 nan 8.250 nan 0.000 0.495 91 L N 0.881 121.990 121.223 -0.189 0.000 2.592 91 L HA 0.042 4.383 4.340 0.000 0.000 0.227 91 L C 0.189 176.948 176.870 -0.184 0.000 1.127 91 L CA 0.095 54.785 54.840 -0.250 0.000 0.884 91 L CB 0.111 41.899 42.059 -0.451 0.000 1.065 91 L HN -0.117 nan 8.230 nan 0.000 0.457 92 T N 1.660 116.120 114.554 -0.157 0.000 2.794 92 T HA 0.212 4.563 4.350 0.000 0.000 0.296 92 T C -2.351 172.178 174.700 -0.285 0.000 0.949 92 T CA -1.222 60.777 62.100 -0.170 0.000 1.101 92 T CB 0.897 69.684 68.868 -0.135 0.000 0.905 92 T HN -0.151 nan 8.240 nan 0.000 0.516 93 P HA 0.081 nan 4.420 nan 0.000 0.265 93 P C -1.633 175.238 177.300 -0.715 0.000 1.193 93 P CA -1.353 61.383 63.100 -0.605 0.000 0.765 93 P CB 0.158 31.694 31.700 -0.274 0.000 0.823 94 P HA -0.164 nan 4.420 nan 0.000 0.223 94 P C 0.374 177.408 177.300 -0.443 0.000 1.144 94 P CA 1.772 64.489 63.100 -0.639 0.000 0.783 94 P CB -0.343 30.988 31.700 -0.616 0.000 0.771 95 H N -3.338 115.617 119.070 -0.192 0.000 2.672 95 H HA 0.371 4.927 4.556 0.000 0.000 0.277 95 H C 0.744 175.995 175.328 -0.128 0.000 1.074 95 H CA -0.942 55.029 56.048 -0.128 0.000 1.173 95 H CB -0.849 28.852 29.762 -0.102 0.000 1.558 95 H HN -0.084 nan 8.280 nan 0.000 0.539 96 S N 0.976 116.648 115.700 -0.047 0.000 2.573 96 S HA 0.412 4.882 4.470 0.000 0.000 0.277 96 S C 0.847 175.399 174.600 -0.080 0.000 1.346 96 S CA -0.280 57.879 58.200 -0.068 0.000 1.034 96 S CB 0.105 63.240 63.200 -0.108 0.000 0.879 96 S HN 0.688 nan 8.310 nan 0.000 0.528 97 A N 4.187 126.928 122.820 -0.131 0.000 2.561 97 A HA 0.251 4.571 4.320 0.000 0.000 0.234 97 A C 0.647 178.213 177.584 -0.030 0.000 1.055 97 A CA -0.127 51.857 52.037 -0.087 0.000 0.756 97 A CB -0.166 18.746 19.000 -0.147 0.000 0.986 97 A HN 0.889 nan 8.150 nan 0.000 0.505 98 K N 2.043 122.427 120.400 -0.026 0.000 2.258 98 K HA 0.353 4.673 4.320 0.000 0.000 0.264 98 K C 0.212 176.740 176.600 -0.121 0.000 1.007 98 K CA -0.150 56.091 56.287 -0.076 0.000 0.941 98 K CB 0.590 33.049 32.500 -0.069 0.000 0.966 98 K HN 0.411 nan 8.250 nan 0.000 0.480 99 S N 0.632 116.139 115.700 -0.322 0.000 2.576 99 S HA 0.049 4.519 4.470 0.000 0.000 0.276 99 S C 0.619 175.038 174.600 -0.302 0.000 1.339 99 S CA -0.472 57.491 58.200 -0.395 0.000 1.039 99 S CB 0.558 63.090 63.200 -1.114 0.000 0.902 99 S HN 0.667 nan 8.310 nan 0.000 0.516 100 K N 2.526 122.758 120.400 -0.280 0.000 2.504 100 K HA 0.043 4.363 4.320 0.000 0.000 0.195 100 K C -0.221 176.004 176.600 -0.625 0.000 1.036 100 K CA 0.799 56.816 56.287 -0.448 0.000 0.984 100 K CB -0.052 32.121 32.500 -0.545 0.000 0.788 100 K HN 0.579 nan 8.250 nan 0.000 0.488 101 F N 0.389 120.181 119.950 -0.263 0.000 2.916 101 F HA 0.254 4.781 4.527 0.000 0.000 0.294 101 F C 1.080 176.814 175.800 -0.111 0.000 1.189 101 F CA -0.497 57.367 58.000 -0.227 0.000 1.369 101 F CB 0.588 39.319 39.000 -0.448 0.000 0.961 101 F HN 0.044 nan 8.300 nan 0.000 0.508 102 G N 0.537 109.320 108.800 -0.028 0.000 2.176 102 G HA2 -0.316 3.645 3.960 0.000 0.000 0.252 102 G HA3 -0.316 3.645 3.960 0.000 0.000 0.252 102 G C -0.295 174.696 174.900 0.152 0.000 1.024 102 G CA 0.447 45.576 45.100 0.048 0.000 0.755 102 G HN 0.605 nan 8.290 nan 0.000 0.507 103 Y N -2.739 117.566 120.300 0.009 0.000 2.655 103 Y HA 0.815 5.366 4.550 0.000 0.000 0.336 103 Y C 0.459 176.368 175.900 0.014 0.000 1.154 103 Y CA -1.091 57.015 58.100 0.011 0.000 1.055 103 Y CB 0.690 39.160 38.460 0.016 0.000 1.295 103 Y HN 0.585 nan 8.280 nan 0.000 0.465 104 G N -0.377 108.515 108.800 0.154 0.000 3.108 104 G HA2 0.532 4.492 3.960 0.000 0.000 0.268 104 G HA3 0.532 4.492 3.960 0.000 0.000 0.268 104 G C 0.126 175.087 174.900 0.101 0.000 1.361 104 G CA -0.759 44.371 45.100 0.049 0.000 1.047 104 G HN 1.129 nan 8.290 nan 0.000 0.540 105 A N -0.392 122.435 122.820 0.012 0.000 1.902 105 A HA 0.021 4.342 4.320 0.000 0.000 0.217 105 A C 2.157 179.713 177.584 -0.047 0.000 1.181 105 A CA 1.963 53.983 52.037 -0.028 0.000 0.623 105 A CB -0.411 18.523 19.000 -0.110 0.000 0.818 105 A HN 0.559 nan 8.150 nan 0.000 0.443 106 K N -0.204 120.164 120.400 -0.053 0.000 2.148 106 K HA -0.111 4.209 4.320 0.000 0.000 0.204 106 K C 1.364 177.948 176.600 -0.026 0.000 1.050 106 K CA 1.288 57.537 56.287 -0.062 0.000 0.942 106 K CB -0.117 32.348 32.500 -0.058 0.000 0.724 106 K HN 0.448 nan 8.250 nan 0.000 0.446 107 D N 0.228 120.640 120.400 0.020 0.000 2.144 107 D HA -0.137 4.503 4.640 0.000 0.000 0.199 107 D C 1.851 178.149 176.300 -0.003 0.000 0.984 107 D CA 1.082 55.099 54.000 0.028 0.000 0.834 107 D CB -0.027 40.832 40.800 0.100 0.000 0.955 107 D HN -0.016 nan 8.370 nan 0.000 0.465 108 V N 1.123 121.055 119.914 0.030 0.000 2.379 108 V HA -0.154 3.967 4.120 0.000 0.000 0.245 108 V C 2.506 178.569 176.094 -0.052 0.000 1.044 108 V CA 1.231 63.528 62.300 -0.006 0.000 1.036 108 V CB -0.306 31.549 31.823 0.053 0.000 0.664 108 V HN 0.103 nan 8.190 nan 0.000 0.453 109 R N 1.223 121.683 120.500 -0.067 0.000 2.092 109 R HA -0.110 4.230 4.340 0.000 0.000 0.231 109 R C 1.914 178.173 176.300 -0.069 0.000 1.119 109 R CA 1.735 57.781 56.100 -0.091 0.000 0.970 109 R CB -0.443 29.777 30.300 -0.133 0.000 0.864 109 R HN 0.813 nan 8.270 nan 0.000 0.440 110 N N 0.940 119.606 118.700 -0.056 0.000 2.398 110 N HA -0.017 4.723 4.740 0.000 0.000 0.188 110 N C -0.156 175.327 175.510 -0.045 0.000 1.122 110 N CA 0.023 53.046 53.050 -0.045 0.000 0.866 110 N CB 0.208 38.673 38.487 -0.036 0.000 0.970 110 N HN 0.062 nan 8.380 nan 0.000 0.462 111 L N 1.372 122.563 121.223 -0.055 0.000 3.472 111 L HA -0.205 4.135 4.340 0.000 0.000 0.485 111 L C 0.072 176.906 176.870 -0.059 0.000 1.312 111 L CA 0.033 54.837 54.840 -0.061 0.000 0.869 111 L CB -2.574 39.453 42.059 -0.054 0.000 1.687 111 L HN 0.384 nan 8.230 nan 0.000 0.853 112 S N -1.448 114.212 115.700 -0.068 0.000 2.585 112 S HA 0.417 4.887 4.470 0.000 0.000 0.273 112 S C 1.457 176.007 174.600 -0.083 0.000 1.339 112 S CA -0.139 58.022 58.200 -0.065 0.000 1.028 112 S CB 1.840 65.006 63.200 -0.056 0.000 0.906 112 S HN 0.585 nan 8.310 nan 0.000 0.528 113 S N 2.208 117.872 115.700 -0.060 0.000 2.359 113 S HA -0.239 4.231 4.470 0.000 0.000 0.224 113 S C 1.777 176.330 174.600 -0.077 0.000 1.035 113 S CA 1.271 59.439 58.200 -0.053 0.000 1.018 113 S CB -0.795 62.385 63.200 -0.033 0.000 0.876 113 S HN 0.821 nan 8.310 nan 0.000 0.448 114 K N 1.668 122.014 120.400 -0.090 0.000 2.044 114 K HA -0.140 4.180 4.320 0.000 0.000 0.210 114 K C 2.380 178.815 176.600 -0.275 0.000 1.049 114 K CA 1.512 57.731 56.287 -0.113 0.000 0.927 114 K CB -0.780 31.682 32.500 -0.063 0.000 0.713 114 K HN 0.491 nan 8.250 nan 0.000 0.443 115 A N 0.649 123.174 122.820 -0.491 0.000 1.845 115 A HA -0.116 4.204 4.320 0.000 0.000 0.215 115 A C 2.297 179.643 177.584 -0.397 0.000 1.195 115 A CA 1.795 53.281 52.037 -0.919 0.000 0.616 115 A CB -0.768 17.773 19.000 -0.765 0.000 0.832 115 A HN 0.181 nan 8.150 nan 0.000 0.443 116 V N 1.227 121.015 119.914 -0.209 0.000 2.407 116 V HA -0.294 3.826 4.120 0.000 0.000 0.248 116 V C 2.241 178.358 176.094 0.038 0.000 1.055 116 V CA 2.069 64.317 62.300 -0.088 0.000 1.049 116 V CB -1.151 30.652 31.823 -0.033 0.000 0.662 116 V HN 0.575 nan 8.190 nan 0.000 0.455 117 N N -0.632 118.082 118.700 0.023 0.000 2.069 117 N HA -0.251 4.489 4.740 0.000 0.000 0.191 117 N C 1.963 177.517 175.510 0.073 0.000 1.031 117 N CA 1.740 54.827 53.050 0.063 0.000 0.852 117 N CB -0.333 38.166 38.487 0.021 0.000 1.018 117 N HN 0.648 nan 8.380 nan 0.000 0.423 118 H N 1.282 120.308 119.070 -0.073 0.000 2.357 118 H HA -0.020 4.536 4.556 0.000 0.000 0.301 118 H C 2.160 177.466 175.328 -0.038 0.000 1.082 118 H CA 1.018 57.027 56.048 -0.064 0.000 1.342 118 H CB 0.095 29.833 29.762 -0.040 0.000 1.389 118 H HN 0.168 nan 8.280 nan 0.000 0.511 119 I N 0.403 120.894 120.570 -0.133 0.000 2.226 119 I HA -0.287 3.884 4.170 0.000 0.000 0.245 119 I C 2.569 178.597 176.117 -0.148 0.000 1.100 119 I CA 0.996 62.191 61.300 -0.175 0.000 1.374 119 I CB -0.448 37.455 38.000 -0.161 0.000 1.057 119 I HN 0.349 nan 8.210 nan 0.000 0.413 120 H N 0.206 119.240 119.070 -0.060 0.000 2.421 120 H HA -0.123 4.433 4.556 0.000 0.000 0.298 120 H C 2.595 177.937 175.328 0.023 0.000 1.087 120 H CA 1.873 57.920 56.048 -0.002 0.000 1.330 120 H CB -0.098 29.648 29.762 -0.027 0.000 1.388 120 H HN 0.413 nan 8.280 nan 0.000 0.526 121 S N 0.154 115.880 115.700 0.043 0.000 2.395 121 S HA -0.060 4.411 4.470 0.000 0.000 0.225 121 S C 2.315 176.860 174.600 -0.092 0.000 1.027 121 S CA 0.965 59.148 58.200 -0.028 0.000 0.965 121 S CB -0.664 62.496 63.200 -0.067 0.000 0.812 121 S HN 0.087 nan 8.310 nan 0.000 0.482 122 V N 0.784 120.581 119.914 -0.194 0.000 2.427 122 V HA -0.091 4.029 4.120 0.000 0.000 0.248 122 V C 2.225 178.303 176.094 -0.026 0.000 1.051 122 V CA 1.627 63.823 62.300 -0.173 0.000 1.048 122 V CB -1.087 30.584 31.823 -0.254 0.000 0.666 122 V HN 0.687 nan 8.190 nan 0.000 0.456 123 W N 1.444 122.665 121.300 -0.133 0.000 2.354 123 W HA -0.241 4.419 4.660 0.000 0.000 0.315 123 W C 2.529 179.017 176.519 -0.051 0.000 1.206 123 W CA 2.294 59.590 57.345 -0.083 0.000 1.290 123 W CB -0.174 29.239 29.460 -0.078 0.000 1.152 123 W HN 0.220 nan 8.180 nan 0.000 0.489 124 K N 0.394 120.842 120.400 0.080 0.000 2.044 124 K HA -0.300 4.020 4.320 0.000 0.000 0.210 124 K C 1.772 178.308 176.600 -0.107 0.000 1.049 124 K CA 2.435 58.715 56.287 -0.011 0.000 0.927 124 K CB -0.633 31.894 32.500 0.045 0.000 0.713 124 K HN -0.022 nan 8.250 nan 0.000 0.443 125 D N 0.168 120.509 120.400 -0.097 0.000 2.144 125 D HA -0.130 4.510 4.640 0.000 0.000 0.199 125 D C 1.885 178.092 176.300 -0.155 0.000 0.984 125 D CA 0.866 54.802 54.000 -0.106 0.000 0.834 125 D CB 0.044 40.790 40.800 -0.089 0.000 0.955 125 D HN 0.215 nan 8.370 nan 0.000 0.465 126 L N -0.203 120.882 121.223 -0.229 0.000 2.131 126 L HA -0.137 4.203 4.340 0.000 0.000 0.210 126 L C 2.358 179.025 176.870 -0.338 0.000 1.092 126 L CA 0.668 55.324 54.840 -0.306 0.000 0.759 126 L CB -0.265 41.529 42.059 -0.442 0.000 0.903 126 L HN 0.216 nan 8.230 nan 0.000 0.435 127 L N -0.983 120.013 121.223 -0.379 0.000 2.131 127 L HA -0.125 4.215 4.340 0.000 0.000 0.206 127 L C 1.859 178.629 176.870 -0.167 0.000 1.087 127 L CA 1.049 55.710 54.840 -0.298 0.000 0.767 127 L CB -0.249 41.636 42.059 -0.289 0.000 0.917 127 L HN 0.210 nan 8.230 nan 0.000 0.441 128 E N -0.963 119.156 120.200 -0.135 0.000 2.474 128 E HA -0.004 4.346 4.350 0.000 0.000 0.195 128 E C -0.362 176.194 176.600 -0.074 0.000 1.039 128 E CA -0.036 56.313 56.400 -0.085 0.000 0.881 128 E CB 0.454 30.116 29.700 -0.063 0.000 0.970 128 E HN 0.140 nan 8.360 nan 0.000 0.486 129 D N 0.000 120.346 120.400 -0.090 0.000 2.470 129 D HA 0.020 4.660 4.640 0.000 0.000 0.233 129 D C -0.092 176.158 176.300 -0.083 0.000 1.372 129 D CA -0.238 53.719 54.000 -0.072 0.000 0.994 129 D CB 1.156 41.918 40.800 -0.063 0.000 1.377 129 D HN -0.038 nan 8.370 nan 0.000 0.586 130 T N 0.027 114.540 114.554 -0.067 0.000 3.174 130 T HA 0.236 4.586 4.350 0.000 0.000 0.269 130 T C 1.274 175.945 174.700 -0.048 0.000 1.017 130 T CA 0.473 62.533 62.100 -0.066 0.000 0.899 130 T CB -0.027 68.806 68.868 -0.059 0.000 1.077 130 T HN 0.176 nan 8.240 nan 0.000 0.552 131 V N -2.186 117.704 119.914 -0.040 0.000 3.090 131 V HA 0.314 4.434 4.120 0.000 0.000 0.237 131 V C 0.844 176.928 176.094 -0.017 0.000 1.209 131 V CA -0.040 62.245 62.300 -0.025 0.000 1.209 131 V CB -0.786 31.026 31.823 -0.019 0.000 0.971 131 V HN 0.323 nan 8.190 nan 0.000 0.477 132 T N 4.224 118.766 114.554 -0.020 0.000 2.799 132 T HA 0.337 4.688 4.350 0.000 0.000 0.296 132 T C -2.494 172.202 174.700 -0.006 0.000 0.947 132 T CA -0.484 61.612 62.100 -0.006 0.000 1.141 132 T CB 0.567 69.431 68.868 -0.006 0.000 0.891 132 T HN 0.325 nan 8.240 nan 0.000 0.533 133 P HA 0.157 nan 4.420 nan 0.000 0.265 133 P C -0.296 176.998 177.300 -0.010 0.000 1.193 133 P CA -0.125 62.982 63.100 0.011 0.000 0.765 133 P CB 0.290 32.038 31.700 0.080 0.000 0.823 134 I N 2.330 122.875 120.570 -0.043 0.000 2.342 134 I HA 0.137 4.308 4.170 0.000 0.000 0.291 134 I C 0.861 176.953 176.117 -0.042 0.000 1.010 134 I CA -0.453 60.826 61.300 -0.034 0.000 1.308 134 I CB 0.611 38.582 38.000 -0.049 0.000 1.400 134 I HN 0.315 nan 8.210 nan 0.000 0.488 135 D N 4.842 125.233 120.400 -0.015 0.000 2.493 135 D HA 0.071 4.711 4.640 0.000 0.000 0.240 135 D C -0.121 176.133 176.300 -0.076 0.000 1.142 135 D CA 0.472 54.450 54.000 -0.037 0.000 0.872 135 D CB 0.695 41.490 40.800 -0.009 0.000 1.173 135 D HN 0.633 nan 8.370 nan 0.000 0.467 136 T N 0.049 114.531 114.554 -0.121 0.000 2.930 136 T HA 0.614 4.964 4.350 0.000 0.000 0.290 136 T C -0.238 174.307 174.700 -0.259 0.000 1.052 136 T CA -1.024 60.960 62.100 -0.194 0.000 1.017 136 T CB 1.689 70.470 68.868 -0.146 0.000 1.137 136 T HN 0.221 nan 8.240 nan 0.000 0.511 137 T N 1.939 116.194 114.554 -0.498 0.000 2.795 137 T HA 0.550 4.900 4.350 0.000 0.000 0.282 137 T C -0.325 174.198 174.700 -0.294 0.000 0.980 137 T CA -0.557 61.258 62.100 -0.475 0.000 1.012 137 T CB 0.740 69.125 68.868 -0.806 0.000 0.936 137 T HN 0.699 nan 8.240 nan 0.000 0.457 138 I N 4.258 124.780 120.570 -0.081 0.000 2.321 138 I HA 0.484 4.654 4.170 0.000 0.000 0.291 138 I C -0.723 175.442 176.117 0.080 0.000 0.998 138 I CA -0.570 60.756 61.300 0.043 0.000 1.227 138 I CB 0.347 38.412 38.000 0.109 0.000 1.368 138 I HN 0.433 nan 8.210 nan 0.000 0.466 139 M N 6.530 126.214 119.600 0.139 0.000 2.518 139 M HA 0.506 4.986 4.480 0.000 0.000 0.300 139 M C -0.667 175.702 176.300 0.116 0.000 1.175 139 M CA -0.633 54.753 55.300 0.144 0.000 0.890 139 M CB 2.079 34.820 32.600 0.234 0.000 1.710 139 M HN 0.582 nan 8.290 nan 0.000 0.453 140 A N 2.659 125.527 122.820 0.079 0.000 2.328 140 A HA 0.485 4.805 4.320 0.000 0.000 0.284 140 A C -0.217 177.403 177.584 0.060 0.000 1.160 140 A CA -0.489 51.586 52.037 0.064 0.000 0.818 140 A CB 0.373 19.398 19.000 0.042 0.000 1.087 140 A HN 0.787 nan 8.150 nan 0.000 0.504 141 K N 2.057 122.493 120.400 0.060 0.000 2.350 141 K HA 0.091 4.411 4.320 0.000 0.000 0.279 141 K C -0.590 176.013 176.600 0.004 0.000 1.027 141 K CA 0.181 56.487 56.287 0.031 0.000 0.969 141 K CB 0.508 33.033 32.500 0.042 0.000 0.954 141 K HN 0.760 nan 8.250 nan 0.000 0.474 142 N N 3.190 121.861 118.700 -0.048 0.000 2.462 142 N HA 0.085 4.825 4.740 0.000 0.000 0.242 142 N C -1.210 174.160 175.510 -0.234 0.000 1.010 142 N CA -0.272 52.709 53.050 -0.114 0.000 0.939 142 N CB 0.834 39.255 38.487 -0.111 0.000 1.127 142 N HN 0.401 nan 8.380 nan 0.000 0.509 143 E N 1.095 121.122 120.200 -0.289 0.000 2.272 143 E HA 0.332 4.683 4.350 0.000 0.000 0.269 143 E C -0.958 175.141 176.600 -0.835 0.000 0.877 143 E CA -0.892 55.194 56.400 -0.524 0.000 0.755 143 E CB 2.439 31.870 29.700 -0.448 0.000 1.192 143 E HN 0.106 nan 8.360 nan 0.000 0.422 144 V N 3.463 122.800 119.914 -0.961 0.000 2.498 144 V HA 0.408 4.528 4.120 0.000 0.000 0.279 144 V C -0.613 174.853 176.094 -1.047 0.000 1.048 144 V CA -0.056 61.710 62.300 -0.890 0.000 0.967 144 V CB -0.209 31.238 31.823 -0.627 0.000 0.988 144 V HN 0.509 nan 8.190 nan 0.000 0.473 145 F N 2.383 121.963 119.950 -0.616 0.000 2.675 145 F HA 0.644 5.171 4.527 0.000 0.000 0.324 145 F C 0.097 175.640 175.800 -0.428 0.000 1.106 145 F CA -0.858 56.826 58.000 -0.527 0.000 0.970 145 F CB 1.371 40.032 39.000 -0.566 0.000 1.385 145 F HN 0.548 nan 8.300 nan 0.000 0.489 146 C N 2.715 122.079 119.300 0.107 0.000 2.376 146 C HA 0.818 5.278 4.460 0.000 0.000 0.335 146 C C 0.111 175.299 174.990 0.330 0.000 1.229 146 C CA -0.686 58.449 59.018 0.195 0.000 1.867 146 C CB 0.058 27.873 27.740 0.124 0.000 2.319 146 C HN 0.785 nan 8.230 nan 0.000 0.515 147 V N 4.617 124.763 119.914 0.386 0.000 3.178 147 V HA 0.322 4.442 4.120 0.000 0.000 0.306 147 V C -0.081 176.101 176.094 0.146 0.000 1.107 147 V CA 0.259 62.730 62.300 0.285 0.000 1.195 147 V CB 0.456 32.372 31.823 0.155 0.000 0.993 147 V HN 1.037 nan 8.190 nan 0.000 0.493 155 K N 3.767 124.201 120.400 0.056 0.000 2.380 155 K HA 0.197 4.517 4.320 0.000 0.000 0.267 155 K C -1.990 174.649 176.600 0.065 0.000 0.990 155 K CA -1.139 55.142 56.287 -0.011 0.000 0.946 155 K CB 0.370 32.735 32.500 -0.226 0.000 0.937 155 K HN 0.300 nan 8.250 nan 0.000 0.491 156 P HA 0.096 nan 4.420 nan 0.000 0.278 156 P C -1.091 176.268 177.300 0.098 0.000 1.258 156 P CA -0.565 62.567 63.100 0.053 0.000 0.811 156 P CB 0.720 32.430 31.700 0.016 0.000 1.063 157 A N 2.401 125.280 122.820 0.098 0.000 2.511 157 A HA 0.126 4.446 4.320 0.000 0.000 0.242 157 A C 0.655 178.297 177.584 0.096 0.000 1.069 157 A CA -0.106 51.998 52.037 0.112 0.000 0.763 157 A CB -0.354 18.693 19.000 0.078 0.000 1.001 157 A HN 0.434 nan 8.150 nan 0.000 0.498 158 R N 0.897 121.470 120.500 0.122 0.000 2.582 158 R HA 0.418 4.758 4.340 0.000 0.000 0.271 158 R C -0.530 175.831 176.300 0.103 0.000 1.078 158 R CA -0.257 55.913 56.100 0.116 0.000 1.127 158 R CB 0.438 30.821 30.300 0.138 0.000 1.038 158 R HN 0.679 nan 8.270 nan 0.000 0.500 159 L N 2.268 123.559 121.223 0.113 0.000 2.360 159 L HA 0.518 4.859 4.340 0.000 0.000 0.271 159 L C -0.225 176.735 176.870 0.150 0.000 1.057 159 L CA -0.855 54.056 54.840 0.118 0.000 0.803 159 L CB 1.098 43.224 42.059 0.113 0.000 1.207 159 L HN 0.469 nan 8.230 nan 0.000 0.445 160 I N 1.650 122.321 120.570 0.169 0.000 2.499 160 I HA 0.447 4.617 4.170 0.000 0.000 0.288 160 I C -1.051 175.231 176.117 0.275 0.000 1.048 160 I CA -0.283 61.147 61.300 0.218 0.000 1.062 160 I CB 1.927 40.046 38.000 0.198 0.000 1.238 160 I HN 0.160 nan 8.210 nan 0.000 0.426 161 V N 8.807 128.881 119.914 0.268 0.000 2.444 161 V HA 0.600 4.720 4.120 0.000 0.000 0.294 161 V C -0.726 175.527 176.094 0.265 0.000 1.022 161 V CA -0.487 61.935 62.300 0.204 0.000 0.850 161 V CB 1.061 32.985 31.823 0.168 0.000 0.992 161 V HN 0.592 nan 8.190 nan 0.000 0.426 162 F N 5.097 125.093 119.950 0.077 0.000 2.601 162 F HA 0.981 5.508 4.527 0.000 0.000 0.309 162 F C -3.169 172.667 175.800 0.061 0.000 1.089 162 F CA -2.741 55.303 58.000 0.074 0.000 0.940 162 F CB 1.791 40.831 39.000 0.066 0.000 1.273 162 F HN 0.286 nan 8.300 nan 0.000 0.450 163 P HA 0.250 nan 4.420 nan 0.000 0.281 163 P C -1.208 176.214 177.300 0.203 0.000 1.281 163 P CA -0.248 62.899 63.100 0.078 0.000 0.811 163 P CB 0.955 32.711 31.700 0.093 0.000 1.154 164 D N -0.732 119.759 120.400 0.152 0.000 2.400 164 D HA -0.034 4.606 4.640 0.000 0.000 0.238 164 D C 1.323 177.760 176.300 0.229 0.000 1.157 164 D CA -0.213 53.914 54.000 0.212 0.000 0.889 164 D CB 0.338 41.297 40.800 0.265 0.000 1.199 164 D HN 0.151 nan 8.370 nan 0.000 0.436 165 L N 3.354 124.693 121.223 0.195 0.000 2.089 165 L HA -0.067 4.273 4.340 0.000 0.000 0.213 165 L C 1.936 178.934 176.870 0.215 0.000 1.079 165 L CA 2.594 57.529 54.840 0.158 0.000 0.758 165 L CB -0.984 41.116 42.059 0.068 0.000 0.891 165 L HN 0.618 nan 8.230 nan 0.000 0.433 166 G N -1.356 107.627 108.800 0.305 0.000 2.408 166 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 166 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 166 G C 1.478 176.463 174.900 0.143 0.000 1.150 166 G CA 0.907 46.189 45.100 0.303 0.000 0.776 166 G HN 0.357 nan 8.290 nan 0.000 0.542 167 V N 0.854 120.855 119.914 0.144 0.000 2.427 167 V HA -0.137 3.983 4.120 0.000 0.000 0.248 167 V C 2.904 179.067 176.094 0.115 0.000 1.051 167 V CA 1.705 64.065 62.300 0.100 0.000 1.048 167 V CB -0.446 31.427 31.823 0.083 0.000 0.666 167 V HN 0.321 nan 8.190 nan 0.000 0.456 168 R N -0.114 120.467 120.500 0.135 0.000 2.091 168 R HA -0.125 4.215 4.340 0.000 0.000 0.238 168 R C 2.236 178.590 176.300 0.091 0.000 1.136 168 R CA 1.504 57.679 56.100 0.125 0.000 0.959 168 R CB -0.723 29.651 30.300 0.124 0.000 0.856 168 R HN 0.422 nan 8.270 nan 0.000 0.437 169 V N 0.560 120.518 119.914 0.074 0.000 2.427 169 V HA -0.272 3.849 4.120 0.000 0.000 0.248 169 V C 2.492 178.601 176.094 0.025 0.000 1.051 169 V CA 1.470 63.782 62.300 0.020 0.000 1.048 169 V CB -0.444 31.381 31.823 0.003 0.000 0.666 169 V HN 0.445 nan 8.190 nan 0.000 0.456 170 C N -0.248 119.109 119.300 0.094 0.000 2.446 170 C HA -0.113 4.347 4.460 0.000 0.000 0.277 170 C C 2.656 177.807 174.990 0.269 0.000 1.275 170 C CA 0.687 59.837 59.018 0.220 0.000 1.727 170 C CB -0.905 27.010 27.740 0.291 0.000 2.010 170 C HN 0.606 nan 8.230 nan 0.000 0.486 171 E N 0.789 121.102 120.200 0.189 0.000 2.118 171 E HA -0.221 4.130 4.350 0.000 0.000 0.195 171 E C 2.157 178.865 176.600 0.181 0.000 0.992 171 E CA 1.147 57.669 56.400 0.203 0.000 0.804 171 E CB -0.105 29.721 29.700 0.210 0.000 0.741 171 E HN 0.631 nan 8.360 nan 0.000 0.458 172 K N 0.240 120.712 120.400 0.121 0.000 2.025 172 K HA -0.095 4.225 4.320 0.000 0.000 0.207 172 K C 2.206 178.842 176.600 0.059 0.000 1.049 172 K CA 1.246 57.583 56.287 0.084 0.000 0.933 172 K CB -0.121 32.362 32.500 -0.028 0.000 0.714 172 K HN 0.081 nan 8.250 nan 0.000 0.438 173 M N 0.426 120.014 119.600 -0.020 0.000 2.082 173 M HA -0.245 4.235 4.480 0.000 0.000 0.258 173 M C 2.369 178.674 176.300 0.009 0.000 1.069 173 M CA 2.055 57.270 55.300 -0.143 0.000 1.102 173 M CB -0.332 31.972 32.600 -0.492 0.000 1.336 173 M HN 0.246 nan 8.290 nan 0.000 0.404 174 A N -0.882 122.067 122.820 0.214 0.000 1.935 174 A HA 0.069 4.389 4.320 0.000 0.000 0.214 174 A C 1.849 179.530 177.584 0.162 0.000 1.178 174 A CA 1.139 53.357 52.037 0.302 0.000 0.640 174 A CB -0.192 19.052 19.000 0.405 0.000 0.825 174 A HN 0.483 nan 8.150 nan 0.000 0.447 175 L N -2.946 118.357 121.223 0.133 0.000 2.920 175 L HA 0.203 4.543 4.340 0.000 0.000 0.257 175 L C 1.794 178.692 176.870 0.046 0.000 1.150 175 L CA 0.003 54.867 54.840 0.040 0.000 0.959 175 L CB 0.103 42.152 42.059 -0.017 0.000 1.321 175 L HN 0.453 nan 8.230 nan 0.000 0.555 176 Y N 1.404 121.706 120.300 0.003 0.000 2.151 176 Y HA -0.352 4.198 4.550 0.000 0.000 0.284 176 Y C 2.151 178.067 175.900 0.027 0.000 1.166 176 Y CA 2.282 60.391 58.100 0.014 0.000 1.163 176 Y CB 0.076 38.526 38.460 -0.017 0.000 0.974 176 Y HN 0.227 nan 8.280 nan 0.000 0.511 177 D N -1.027 119.387 120.400 0.024 0.000 2.183 177 D HA -0.131 4.509 4.640 0.000 0.000 0.203 177 D C 2.128 178.363 176.300 -0.107 0.000 0.969 177 D CA 1.170 55.141 54.000 -0.048 0.000 0.842 177 D CB -0.039 40.782 40.800 0.036 0.000 0.957 177 D HN 0.271 nan 8.370 nan 0.000 0.484 178 V N 0.302 120.153 119.914 -0.106 0.000 2.323 178 V HA -0.169 3.951 4.120 0.000 0.000 0.244 178 V C 2.646 178.623 176.094 -0.195 0.000 1.041 178 V CA 1.578 63.794 62.300 -0.141 0.000 1.025 178 V CB -0.505 31.211 31.823 -0.179 0.000 0.656 178 V HN 0.295 nan 8.190 nan 0.000 0.451 179 V N -1.920 117.861 119.914 -0.221 0.000 2.913 179 V HA -0.105 4.015 4.120 0.000 0.000 0.260 179 V C 2.012 177.965 176.094 -0.234 0.000 1.098 179 V CA 2.133 64.301 62.300 -0.221 0.000 1.121 179 V CB -0.479 31.249 31.823 -0.159 0.000 0.714 179 V HN 0.474 nan 8.190 nan 0.000 0.487 180 S N 1.068 116.632 115.700 -0.226 0.000 2.439 180 S HA -0.035 4.435 4.470 0.000 0.000 0.224 180 S C 1.945 176.453 174.600 -0.155 0.000 1.029 180 S CA 1.421 59.512 58.200 -0.181 0.000 0.946 180 S CB 0.038 63.086 63.200 -0.253 0.000 0.797 180 S HN 0.928 nan 8.310 nan 0.000 0.504 181 T N -0.069 114.385 114.554 -0.166 0.000 3.026 181 T HA 0.262 4.612 4.350 0.000 0.000 0.245 181 T C 1.785 176.375 174.700 -0.182 0.000 1.004 181 T CA 0.141 62.158 62.100 -0.139 0.000 1.069 181 T CB -0.651 68.163 68.868 -0.090 0.000 1.005 181 T HN 0.225 nan 8.240 nan 0.000 0.472 182 L N 2.256 123.368 121.223 -0.185 0.000 2.046 182 L HA 0.142 4.482 4.340 0.000 0.000 0.208 182 L C -0.898 175.799 176.870 -0.288 0.000 1.077 182 L CA 1.456 56.188 54.840 -0.181 0.000 0.747 182 L CB -1.087 40.906 42.059 -0.109 0.000 0.896 182 L HN 0.120 nan 8.230 nan 0.000 0.432 183 P HA -0.229 nan 4.420 nan 0.000 0.216 183 P C 1.411 178.233 177.300 -0.796 0.000 1.153 183 P CA 1.417 64.079 63.100 -0.730 0.000 0.858 183 P CB -0.205 30.761 31.700 -1.225 0.000 0.789 184 Q N -0.088 119.287 119.800 -0.708 0.000 2.167 184 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 184 Q C 1.900 177.767 176.000 -0.223 0.000 0.970 184 Q CA 1.355 56.951 55.803 -0.345 0.000 0.855 184 Q CB -0.560 28.082 28.738 -0.161 0.000 0.911 184 Q HN 0.094 nan 8.270 nan 0.000 0.438 185 V N -0.016 119.768 119.914 -0.218 0.000 2.453 185 V HA -0.167 3.954 4.120 0.000 0.000 0.247 185 V C 2.459 178.456 176.094 -0.161 0.000 1.048 185 V CA 1.096 63.307 62.300 -0.148 0.000 1.049 185 V CB -0.228 31.524 31.823 -0.118 0.000 0.672 185 V HN 0.107 nan 8.190 nan 0.000 0.457 186 V N -0.508 119.272 119.914 -0.223 0.000 2.323 186 V HA -0.181 3.939 4.120 0.000 0.000 0.244 186 V C 1.959 177.859 176.094 -0.324 0.000 1.041 186 V CA 2.223 64.374 62.300 -0.247 0.000 1.025 186 V CB -0.396 31.260 31.823 -0.278 0.000 0.656 186 V HN 0.485 nan 8.190 nan 0.000 0.451 187 M N -1.434 117.935 119.600 -0.385 0.000 2.306 187 M HA 0.403 4.883 4.480 0.000 0.000 0.292 187 M C 1.354 177.568 176.300 -0.142 0.000 1.018 187 M CA 0.650 55.668 55.300 -0.470 0.000 1.007 187 M CB 0.840 33.052 32.600 -0.646 0.000 1.510 187 M HN 0.411 nan 8.290 nan 0.000 0.537 188 G N 1.784 110.522 108.800 -0.104 0.000 2.652 188 G HA2 -0.418 3.542 3.960 0.000 0.000 0.318 188 G HA3 -0.418 3.542 3.960 0.000 0.000 0.318 188 G C 0.944 175.840 174.900 -0.007 0.000 1.295 188 G CA 1.103 46.185 45.100 -0.029 0.000 0.999 188 G HN 0.545 nan 8.290 nan 0.000 0.548 189 S N -0.904 114.823 115.700 0.044 0.000 2.423 189 S HA -0.104 4.367 4.470 0.000 0.000 0.238 189 S C 2.206 176.769 174.600 -0.062 0.000 1.028 189 S CA 2.400 60.607 58.200 0.012 0.000 1.000 189 S CB -0.378 62.964 63.200 0.237 0.000 0.797 189 S HN 1.141 nan 8.310 nan 0.000 0.487 190 S N -0.071 115.686 115.700 0.094 0.000 2.561 190 S HA 0.154 4.624 4.470 0.000 0.000 0.225 190 S C 0.186 174.827 174.600 0.068 0.000 0.977 190 S CA -0.188 58.104 58.200 0.153 0.000 0.926 190 S CB -0.371 63.032 63.200 0.339 0.000 0.769 190 S HN 0.675 nan 8.310 nan 0.000 0.533 191 Y N 2.874 123.066 120.300 -0.179 0.000 2.539 191 Y HA 0.465 5.015 4.550 0.000 0.000 0.352 191 Y C 1.263 176.908 175.900 -0.425 0.000 1.004 191 Y CA -1.336 56.602 58.100 -0.270 0.000 1.278 191 Y CB 0.080 38.381 38.460 -0.266 0.000 1.136 191 Y HN 0.066 nan 8.280 nan 0.000 0.528 192 G N 4.466 112.785 108.800 -0.802 0.000 2.421 192 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 192 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 192 G C 1.022 175.345 174.900 -0.962 0.000 1.143 192 G CA 0.196 44.846 45.100 -0.749 0.000 0.784 192 G HN 0.629 nan 8.290 nan 0.000 0.541 193 F N 1.447 120.637 119.950 -1.266 0.000 2.771 193 F HA 0.058 4.585 4.527 0.000 0.000 0.299 193 F C 2.775 178.279 175.800 -0.493 0.000 1.177 193 F CA 0.681 58.013 58.000 -1.114 0.000 1.450 193 F CB -0.067 38.303 39.000 -1.050 0.000 1.114 193 F HN 0.407 nan 8.300 nan 0.000 0.587 194 Q N -1.182 118.348 119.800 -0.449 0.000 2.398 194 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 194 Q C -0.406 175.512 176.000 -0.138 0.000 0.932 194 Q CA 0.602 56.277 55.803 -0.213 0.000 0.916 194 Q CB -0.294 28.224 28.738 -0.367 0.000 1.024 194 Q HN 0.252 nan 8.270 nan 0.000 0.504 195 Y N 2.177 122.474 120.300 -0.004 0.000 2.310 195 Y HA 0.306 4.856 4.550 0.000 0.000 0.326 195 Y C 0.767 176.472 175.900 -0.325 0.000 1.151 195 Y CA -1.260 56.761 58.100 -0.132 0.000 1.195 195 Y CB 1.244 39.598 38.460 -0.176 0.000 1.210 195 Y HN 0.111 nan 8.280 nan 0.000 0.483 196 S N 2.308 117.656 115.700 -0.586 0.000 2.655 196 S HA 0.329 4.800 4.470 0.000 0.000 0.265 196 S C -2.006 172.280 174.600 -0.523 0.000 1.240 196 S CA -1.163 56.257 58.200 -1.300 0.000 0.986 196 S CB 1.401 63.898 63.200 -1.172 0.000 0.985 196 S HN 0.386 nan 8.310 nan 0.000 0.562 197 P HA -0.039 nan 4.420 nan 0.000 0.215 197 P C 1.740 178.953 177.300 -0.146 0.000 1.163 197 P CA 1.931 64.908 63.100 -0.204 0.000 0.894 197 P CB -0.626 30.995 31.700 -0.133 0.000 0.791 198 G N -0.636 108.038 108.800 -0.210 0.000 2.462 198 G HA2 -0.270 3.691 3.960 0.000 0.000 0.220 198 G HA3 -0.270 3.691 3.960 0.000 0.000 0.220 198 G C 1.437 176.275 174.900 -0.104 0.000 1.121 198 G CA 0.657 45.689 45.100 -0.112 0.000 0.758 198 G HN 0.362 nan 8.290 nan 0.000 0.559 199 Q N -0.847 118.866 119.800 -0.144 0.000 2.302 199 Q HA 0.175 4.516 4.340 0.000 0.000 0.202 199 Q C 2.539 178.400 176.000 -0.231 0.000 0.936 199 Q CA 0.116 55.843 55.803 -0.127 0.000 0.886 199 Q CB 0.048 28.764 28.738 -0.037 0.000 0.986 199 Q HN 0.375 nan 8.270 nan 0.000 0.487 200 R N 0.579 120.975 120.500 -0.173 0.000 2.073 200 R HA -0.098 4.242 4.340 0.000 0.000 0.229 200 R C 2.034 178.266 176.300 -0.113 0.000 1.120 200 R CA 1.189 57.187 56.100 -0.170 0.000 0.967 200 R CB 0.042 30.318 30.300 -0.039 0.000 0.862 200 R HN 0.116 nan 8.270 nan 0.000 0.436 201 V N 0.760 120.627 119.914 -0.080 0.000 2.358 201 V HA -0.200 3.920 4.120 0.000 0.000 0.246 201 V C 2.252 178.288 176.094 -0.096 0.000 1.047 201 V CA 2.081 64.338 62.300 -0.071 0.000 1.035 201 V CB -0.651 31.168 31.823 -0.008 0.000 0.658 201 V HN 0.430 nan 8.190 nan 0.000 0.452 202 E N -0.123 120.029 120.200 -0.080 0.000 2.077 202 E HA -0.248 4.102 4.350 0.000 0.000 0.193 202 E C 2.038 178.581 176.600 -0.094 0.000 0.989 202 E CA 1.482 57.838 56.400 -0.074 0.000 0.800 202 E CB -0.176 29.496 29.700 -0.047 0.000 0.746 202 E HN 0.570 nan 8.360 nan 0.000 0.452 203 F N 0.748 120.521 119.950 -0.295 0.000 2.206 203 F HA -0.062 4.465 4.527 0.000 0.000 0.298 203 F C 1.782 177.450 175.800 -0.220 0.000 1.090 203 F CA 0.952 58.757 58.000 -0.326 0.000 1.323 203 F CB 0.008 38.618 39.000 -0.650 0.000 1.028 203 F HN 0.002 nan 8.300 nan 0.000 0.492 204 L N -0.892 120.221 121.223 -0.183 0.000 2.005 204 L HA -0.198 4.142 4.340 0.000 0.000 0.207 204 L C 2.365 179.107 176.870 -0.214 0.000 1.072 204 L CA 1.059 55.780 54.840 -0.199 0.000 0.744 204 L CB -0.729 41.248 42.059 -0.138 0.000 0.895 204 L HN -0.055 nan 8.230 nan 0.000 0.433 205 V N 0.098 119.870 119.914 -0.236 0.000 2.343 205 V HA -0.261 3.859 4.120 0.000 0.000 0.247 205 V C 2.190 178.186 176.094 -0.163 0.000 1.051 205 V CA 1.763 63.907 62.300 -0.259 0.000 1.036 205 V CB -0.729 30.840 31.823 -0.424 0.000 0.654 205 V HN 0.485 nan 8.190 nan 0.000 0.451 206 N N 0.096 118.679 118.700 -0.194 0.000 2.120 206 N HA -0.134 4.607 4.740 0.000 0.000 0.188 206 N C 1.914 177.299 175.510 -0.208 0.000 1.024 206 N CA 1.930 54.874 53.050 -0.176 0.000 0.852 206 N CB -0.675 37.707 38.487 -0.175 0.000 1.003 206 N HN 0.453 nan 8.380 nan 0.000 0.424 207 T N 0.767 115.122 114.554 -0.331 0.000 2.701 207 T HA -0.143 4.207 4.350 0.000 0.000 0.263 207 T C 1.493 176.109 174.700 -0.140 0.000 1.040 207 T CA 0.694 62.599 62.100 -0.324 0.000 1.147 207 T CB -0.311 68.255 68.868 -0.504 0.000 0.865 207 T HN 0.406 nan 8.240 nan 0.000 0.426 208 W N 2.233 123.380 121.300 -0.254 0.000 2.302 208 W HA -0.203 4.457 4.660 0.000 0.000 0.320 208 W C 1.808 178.241 176.519 -0.142 0.000 1.241 208 W CA 1.566 58.801 57.345 -0.183 0.000 1.264 208 W CB -0.230 29.116 29.460 -0.191 0.000 1.154 208 W HN 0.260 nan 8.180 nan 0.000 0.483 209 K N 0.186 120.588 120.400 0.003 0.000 2.365 209 K HA -0.110 4.210 4.320 0.000 0.000 0.199 209 K C 2.134 178.666 176.600 -0.114 0.000 1.045 209 K CA 1.403 57.655 56.287 -0.058 0.000 0.962 209 K CB -0.272 32.226 32.500 -0.003 0.000 0.759 209 K HN 0.067 nan 8.250 nan 0.000 0.469 210 S N 0.381 116.003 115.700 -0.130 0.000 2.522 210 S HA 0.014 4.484 4.470 0.000 0.000 0.227 210 S C 0.529 175.045 174.600 -0.140 0.000 0.986 210 S CA 0.218 58.345 58.200 -0.121 0.000 0.929 210 S CB 0.043 63.170 63.200 -0.122 0.000 0.769 210 S HN -0.052 nan 8.310 nan 0.000 0.529 211 K N 1.846 122.125 120.400 -0.203 0.000 2.144 211 K HA 0.346 4.666 4.320 0.000 0.000 0.270 211 K C 0.677 177.160 176.600 -0.196 0.000 1.005 211 K CA -0.345 55.812 56.287 -0.216 0.000 0.932 211 K CB 1.005 33.314 32.500 -0.317 0.000 1.021 211 K HN 0.190 nan 8.250 nan 0.000 0.462 212 K N 1.029 121.341 120.400 -0.146 0.000 2.002 212 K HA -0.063 4.257 4.320 0.000 0.000 0.209 212 K C 0.307 176.826 176.600 -0.135 0.000 1.048 212 K CA 1.182 57.400 56.287 -0.114 0.000 0.930 212 K CB 0.091 32.543 32.500 -0.081 0.000 0.714 212 K HN 0.459 nan 8.250 nan 0.000 0.438 213 N N 1.371 119.979 118.700 -0.154 0.000 2.540 213 N HA 0.237 4.977 4.740 0.000 0.000 0.275 213 N C -2.941 172.419 175.510 -0.251 0.000 1.053 213 N CA -1.269 51.681 53.050 -0.167 0.000 0.876 213 N CB 2.144 40.577 38.487 -0.090 0.000 1.284 213 N HN -0.071 nan 8.380 nan 0.000 0.518 214 P HA 0.238 nan 4.420 nan 0.000 0.279 214 P C -0.439 176.509 177.300 -0.587 0.000 1.239 214 P CA -0.381 62.218 63.100 -0.836 0.000 0.789 214 P CB 1.070 31.569 31.700 -2.002 0.000 0.933 215 M N 2.642 122.026 119.600 -0.359 0.000 2.259 215 M HA 0.596 5.077 4.480 0.000 0.000 0.304 215 M C -0.861 175.451 176.300 0.021 0.000 1.019 215 M CA -0.275 54.945 55.300 -0.132 0.000 0.922 215 M CB 2.076 34.662 32.600 -0.023 0.000 1.600 215 M HN 0.515 nan 8.290 nan 0.000 0.433 216 G N 4.883 113.810 108.800 0.211 0.000 2.495 216 G HA2 0.775 4.735 3.960 0.000 0.000 0.318 216 G HA3 0.775 4.735 3.960 0.000 0.000 0.318 216 G C -1.688 173.320 174.900 0.179 0.000 1.257 216 G CA -0.473 44.769 45.100 0.238 0.000 0.962 216 G HN 0.733 nan 8.290 nan 0.000 0.483 217 F N 0.360 120.271 119.950 -0.064 0.000 2.619 217 F HA 0.802 5.329 4.527 0.000 0.000 0.308 217 F C -0.148 175.624 175.800 -0.046 0.000 1.097 217 F CA -1.619 56.334 58.000 -0.079 0.000 0.953 217 F CB 1.430 40.360 39.000 -0.116 0.000 1.287 217 F HN 0.570 nan 8.300 nan 0.000 0.446 218 S N 1.276 117.025 115.700 0.081 0.000 2.608 218 S HA 0.625 5.095 4.470 0.000 0.000 0.291 218 S C -1.600 173.154 174.600 0.257 0.000 1.146 218 S CA -0.599 57.632 58.200 0.052 0.000 1.043 218 S CB 1.685 64.907 63.200 0.037 0.000 1.037 218 S HN 0.833 nan 8.310 nan 0.000 0.520 219 Y N 1.346 121.711 120.300 0.108 0.000 2.376 219 Y HA 0.392 4.942 4.550 0.000 0.000 0.326 219 Y C -0.847 175.157 175.900 0.172 0.000 0.970 219 Y CA -1.052 57.179 58.100 0.218 0.000 1.248 219 Y CB 1.064 39.741 38.460 0.361 0.000 1.117 219 Y HN 0.848 nan 8.280 nan 0.000 0.476 220 D N 4.308 124.569 120.400 -0.232 0.000 2.352 220 D HA 0.163 4.803 4.640 0.000 0.000 0.245 220 D C -0.508 175.567 176.300 -0.374 0.000 1.224 220 D CA 0.193 54.077 54.000 -0.193 0.000 0.879 220 D CB 0.817 41.550 40.800 -0.113 0.000 1.057 220 D HN 0.469 nan 8.370 nan 0.000 0.491 221 T N 3.831 118.324 114.554 -0.101 0.000 2.869 221 T HA 0.149 4.499 4.350 0.000 0.000 0.295 221 T C 0.523 175.268 174.700 0.076 0.000 0.987 221 T CA -0.574 61.558 62.100 0.053 0.000 1.109 221 T CB 0.753 69.876 68.868 0.425 0.000 0.932 221 T HN 0.314 nan 8.240 nan 0.000 0.518 222 R N 2.204 122.727 120.500 0.039 0.000 2.399 222 R HA 0.116 4.456 4.340 0.000 0.000 0.324 222 R C 0.129 176.511 176.300 0.136 0.000 1.030 222 R CA -0.242 55.875 56.100 0.029 0.000 0.984 222 R CB -0.809 29.444 30.300 -0.078 0.000 0.961 222 R HN 0.902 nan 8.270 nan 0.000 0.433 223 C N 6.801 126.209 119.300 0.181 0.000 2.749 223 C HA -0.202 4.258 4.460 0.000 0.000 0.241 223 C C 1.327 176.517 174.990 0.333 0.000 1.269 223 C CA 0.198 59.379 59.018 0.271 0.000 2.527 223 C CB -2.321 25.610 27.740 0.318 0.000 1.569 223 C HN 1.076 nan 8.230 nan 0.000 0.405 224 F N 2.312 122.376 119.950 0.189 0.000 2.045 224 F HA -0.190 4.338 4.527 0.000 0.000 0.297 224 F C 1.916 177.825 175.800 0.182 0.000 1.114 224 F CA 2.601 60.714 58.000 0.189 0.000 1.207 224 F CB -0.134 38.966 39.000 0.166 0.000 0.964 224 F HN 0.634 nan 8.300 nan 0.000 0.486 225 D N -0.152 120.482 120.400 0.389 0.000 2.126 225 D HA -0.207 4.434 4.640 0.000 0.000 0.190 225 D C 2.409 178.768 176.300 0.098 0.000 1.001 225 D CA 2.007 56.162 54.000 0.258 0.000 0.841 225 D CB -0.746 40.215 40.800 0.268 0.000 0.949 225 D HN 0.300 nan 8.370 nan 0.000 0.446 226 S N -0.335 115.448 115.700 0.138 0.000 2.419 226 S HA -0.132 4.338 4.470 0.000 0.000 0.233 226 S C 2.105 176.607 174.600 -0.163 0.000 1.016 226 S CA 1.588 59.780 58.200 -0.012 0.000 0.974 226 S CB -0.364 62.917 63.200 0.135 0.000 0.786 226 S HN 0.555 nan 8.310 nan 0.000 0.492 227 T N -0.194 114.358 114.554 -0.002 0.000 3.014 227 T HA 0.121 4.471 4.350 0.000 0.000 0.263 227 T C 0.747 175.356 174.700 -0.151 0.000 1.078 227 T CA -0.005 62.086 62.100 -0.016 0.000 1.135 227 T CB -0.632 68.263 68.868 0.045 0.000 0.895 227 T HN 0.075 nan 8.240 nan 0.000 0.480 228 V N 4.066 123.847 119.914 -0.222 0.000 2.584 228 V HA 0.232 4.353 4.120 0.000 0.000 0.303 228 V C 1.262 177.286 176.094 -0.117 0.000 1.035 228 V CA 0.333 62.532 62.300 -0.168 0.000 1.172 228 V CB -0.206 31.562 31.823 -0.091 0.000 0.896 228 V HN 0.787 nan 8.190 nan 0.000 0.486 229 T N 0.987 115.490 114.554 -0.085 0.000 2.893 229 T HA 0.334 4.684 4.350 0.000 0.000 0.279 229 T C 0.999 175.671 174.700 -0.048 0.000 0.991 229 T CA -0.252 61.803 62.100 -0.076 0.000 0.950 229 T CB 1.431 70.263 68.868 -0.060 0.000 1.223 229 T HN 0.662 nan 8.240 nan 0.000 0.585 230 E N 0.120 120.295 120.200 -0.043 0.000 2.106 230 E HA -0.213 4.137 4.350 0.000 0.000 0.192 230 E C 1.937 178.530 176.600 -0.010 0.000 0.984 230 E CA 1.284 57.672 56.400 -0.019 0.000 0.806 230 E CB -0.216 29.473 29.700 -0.018 0.000 0.750 230 E HN 0.738 nan 8.360 nan 0.000 0.458 231 N N 0.675 119.364 118.700 -0.017 0.000 2.104 231 N HA -0.191 4.549 4.740 0.000 0.000 0.190 231 N C 1.368 176.887 175.510 0.015 0.000 1.024 231 N CA 2.031 55.077 53.050 -0.006 0.000 0.853 231 N CB -0.020 38.453 38.487 -0.024 0.000 1.008 231 N HN 0.109 nan 8.380 nan 0.000 0.424 232 D N -0.274 120.133 120.400 0.012 0.000 2.183 232 D HA -0.033 4.608 4.640 0.000 0.000 0.203 232 D C 1.847 178.149 176.300 0.002 0.000 0.969 232 D CA 0.751 54.768 54.000 0.029 0.000 0.842 232 D CB -0.055 40.757 40.800 0.021 0.000 0.957 232 D HN 0.468 nan 8.370 nan 0.000 0.484 233 I N 0.365 120.936 120.570 0.002 0.000 2.480 233 I HA -0.084 4.086 4.170 0.000 0.000 0.251 233 I C 2.388 178.498 176.117 -0.013 0.000 1.124 233 I CA 0.548 61.852 61.300 0.007 0.000 1.444 233 I CB 0.039 38.070 38.000 0.051 0.000 1.098 233 I HN -0.164 nan 8.210 nan 0.000 0.428 234 R N 0.160 120.656 120.500 -0.007 0.000 2.090 234 R HA -0.060 4.280 4.340 0.000 0.000 0.228 234 R C 2.321 178.588 176.300 -0.055 0.000 1.110 234 R CA 0.948 57.038 56.100 -0.017 0.000 0.973 234 R CB -0.290 30.009 30.300 -0.003 0.000 0.869 234 R HN 0.195 nan 8.270 nan 0.000 0.440 235 V N 2.328 122.214 119.914 -0.047 0.000 2.358 235 V HA -0.242 3.878 4.120 0.000 0.000 0.246 235 V C 2.414 178.406 176.094 -0.171 0.000 1.047 235 V CA 2.142 64.403 62.300 -0.065 0.000 1.035 235 V CB -0.545 31.283 31.823 0.008 0.000 0.658 235 V HN 0.487 nan 8.190 nan 0.000 0.452 236 E N 0.032 120.094 120.200 -0.230 0.000 2.268 236 E HA -0.250 4.100 4.350 0.000 0.000 0.195 236 E C 2.030 178.039 176.600 -0.985 0.000 0.995 236 E CA 1.226 57.341 56.400 -0.474 0.000 0.836 236 E CB -0.288 29.209 29.700 -0.340 0.000 0.763 236 E HN 0.665 nan 8.360 nan 0.000 0.491 237 E N 1.756 121.600 120.200 -0.595 0.000 2.072 237 E HA -0.148 4.202 4.350 0.000 0.000 0.190 237 E C 2.162 178.616 176.600 -0.244 0.000 0.982 237 E CA 1.507 57.655 56.400 -0.420 0.000 0.803 237 E CB 0.015 29.677 29.700 -0.065 0.000 0.755 237 E HN 0.350 nan 8.360 nan 0.000 0.453 238 S N 0.049 115.642 115.700 -0.178 0.000 2.469 238 S HA -0.076 4.394 4.470 0.000 0.000 0.238 238 S C 2.041 176.573 174.600 -0.113 0.000 0.998 238 S CA 0.600 58.739 58.200 -0.101 0.000 0.957 238 S CB -0.404 62.753 63.200 -0.071 0.000 0.764 238 S HN 0.256 nan 8.310 nan 0.000 0.514 239 I N -0.104 120.341 120.570 -0.208 0.000 2.339 239 I HA -0.056 4.114 4.170 0.000 0.000 0.245 239 I C 2.134 178.235 176.117 -0.026 0.000 1.096 239 I CA 0.916 62.125 61.300 -0.151 0.000 1.408 239 I CB -0.380 37.500 38.000 -0.200 0.000 1.092 239 I HN 0.201 nan 8.210 nan 0.000 0.423 240 Y N 1.090 121.377 120.300 -0.022 0.000 2.165 240 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 240 Y C 2.626 178.525 175.900 -0.002 0.000 1.155 240 Y CA 0.613 58.705 58.100 -0.013 0.000 1.164 240 Y CB -1.189 37.275 38.460 0.007 0.000 0.978 240 Y HN 0.233 nan 8.280 nan 0.000 0.513 241 Q N -1.050 118.830 119.800 0.133 0.000 2.364 241 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 241 Q C 2.402 178.430 176.000 0.046 0.000 0.970 241 Q CA 1.002 56.853 55.803 0.080 0.000 0.888 241 Q CB -0.818 27.950 28.738 0.050 0.000 0.951 241 Q HN 0.527 nan 8.270 nan 0.000 0.469 242 C N 0.500 119.818 119.300 0.030 0.000 2.411 242 C HA -0.112 4.348 4.460 0.000 0.000 0.279 242 C C 1.601 176.602 174.990 0.020 0.000 1.288 242 C CA -0.452 58.574 59.018 0.013 0.000 1.764 242 C CB -0.759 26.978 27.740 -0.004 0.000 1.974 242 C HN 0.425 nan 8.230 nan 0.000 0.498 243 C N 2.005 121.326 119.300 0.036 0.000 2.657 243 C HA 0.127 4.587 4.460 0.000 0.000 0.420 243 C C 0.535 175.542 174.990 0.028 0.000 1.323 243 C CA -0.406 58.629 59.018 0.028 0.000 1.894 243 C CB -0.564 27.198 27.740 0.036 0.000 2.681 243 C HN 0.555 nan 8.230 nan 0.000 0.613 244 D N 2.476 122.888 120.400 0.019 0.000 2.346 244 D HA 0.307 4.947 4.640 0.000 0.000 0.267 244 D C -0.364 175.953 176.300 0.028 0.000 1.320 244 D CA 0.465 54.477 54.000 0.021 0.000 0.951 244 D CB -0.055 40.754 40.800 0.014 0.000 1.079 244 D HN 0.383 nan 8.370 nan 0.000 0.509 245 L N 2.334 123.579 121.223 0.037 0.000 2.313 245 L HA 0.696 5.036 4.340 0.000 0.000 0.268 245 L C 0.456 177.356 176.870 0.050 0.000 1.010 245 L CA -1.609 53.261 54.840 0.049 0.000 0.814 245 L CB 1.619 43.716 42.059 0.063 0.000 1.304 245 L HN 0.350 nan 8.230 nan 0.000 0.441 246 A N 1.300 124.156 122.820 0.061 0.000 2.440 246 A HA 0.370 4.690 4.320 0.000 0.000 0.251 246 A C -1.765 175.864 177.584 0.075 0.000 1.089 246 A CA -1.081 50.995 52.037 0.066 0.000 0.779 246 A CB 0.006 19.052 19.000 0.076 0.000 1.022 246 A HN 0.610 nan 8.150 nan 0.000 0.492 247 P HA -0.226 nan 4.420 nan 0.000 0.218 247 P C 1.115 178.453 177.300 0.064 0.000 1.152 247 P CA 1.796 64.928 63.100 0.053 0.000 0.857 247 P CB 0.229 31.955 31.700 0.042 0.000 0.787 248 E N -1.035 119.229 120.200 0.107 0.000 2.106 248 E HA -0.137 4.214 4.350 0.000 0.000 0.192 248 E C 2.094 178.789 176.600 0.158 0.000 0.984 248 E CA 1.044 57.535 56.400 0.152 0.000 0.806 248 E CB -0.440 29.447 29.700 0.312 0.000 0.750 248 E HN 0.155 nan 8.360 nan 0.000 0.458 249 A N 1.571 124.508 122.820 0.195 0.000 1.877 249 A HA -0.209 4.111 4.320 0.000 0.000 0.216 249 A C 2.047 179.693 177.584 0.103 0.000 1.186 249 A CA 1.301 53.453 52.037 0.191 0.000 0.620 249 A CB -0.422 18.675 19.000 0.161 0.000 0.822 249 A HN 0.100 nan 8.150 nan 0.000 0.443 250 R N -1.061 119.483 120.500 0.075 0.000 2.091 250 R HA -0.203 4.137 4.340 0.000 0.000 0.238 250 R C 2.479 178.790 176.300 0.019 0.000 1.136 250 R CA 1.752 57.884 56.100 0.053 0.000 0.959 250 R CB -0.307 30.018 30.300 0.043 0.000 0.856 250 R HN 0.692 nan 8.270 nan 0.000 0.437 251 Q N 0.675 120.464 119.800 -0.018 0.000 2.046 251 Q HA -0.062 4.279 4.340 0.000 0.000 0.200 251 Q C 1.979 177.898 176.000 -0.135 0.000 0.975 251 Q CA 1.854 57.612 55.803 -0.075 0.000 0.836 251 Q CB -0.175 28.501 28.738 -0.103 0.000 0.896 251 Q HN 0.330 nan 8.270 nan 0.000 0.428 252 A N 0.026 122.727 122.820 -0.198 0.000 1.933 252 A HA -0.120 4.201 4.320 0.000 0.000 0.218 252 A C 2.052 179.586 177.584 -0.082 0.000 1.175 252 A CA 1.434 53.301 52.037 -0.283 0.000 0.628 252 A CB -0.643 18.087 19.000 -0.451 0.000 0.814 252 A HN 0.488 nan 8.150 nan 0.000 0.444 253 I N -0.665 119.921 120.570 0.027 0.000 2.286 253 I HA -0.199 3.971 4.170 0.000 0.000 0.245 253 I C 2.472 178.662 176.117 0.122 0.000 1.104 253 I CA 1.557 62.937 61.300 0.134 0.000 1.397 253 I CB -0.210 37.903 38.000 0.187 0.000 1.072 253 I HN 0.354 nan 8.210 nan 0.000 0.417 254 K N 0.693 121.126 120.400 0.056 0.000 2.032 254 K HA -0.233 4.088 4.320 0.000 0.000 0.209 254 K C 2.360 178.956 176.600 -0.006 0.000 1.048 254 K CA 2.038 58.344 56.287 0.032 0.000 0.927 254 K CB -0.161 32.341 32.500 0.003 0.000 0.712 254 K HN 0.127 nan 8.250 nan 0.000 0.441 255 S N 0.637 116.301 115.700 -0.059 0.000 2.356 255 S HA -0.059 4.411 4.470 0.000 0.000 0.223 255 S C 1.975 176.494 174.600 -0.135 0.000 1.032 255 S CA 1.036 59.174 58.200 -0.104 0.000 1.005 255 S CB -0.208 62.895 63.200 -0.162 0.000 0.867 255 S HN 0.355 nan 8.310 nan 0.000 0.449 256 L N 0.612 121.734 121.223 -0.168 0.000 2.141 256 L HA -0.079 4.261 4.340 0.000 0.000 0.209 256 L C 2.681 179.276 176.870 -0.458 0.000 1.094 256 L CA 1.289 55.907 54.840 -0.369 0.000 0.763 256 L CB -0.788 41.031 42.059 -0.399 0.000 0.908 256 L HN 0.332 nan 8.230 nan 0.000 0.437 257 T N -1.083 113.440 114.554 -0.053 0.000 2.732 257 T HA -0.126 4.225 4.350 0.000 0.000 0.261 257 T C 1.809 176.540 174.700 0.053 0.000 1.040 257 T CA 0.994 63.194 62.100 0.166 0.000 1.145 257 T CB -0.018 68.997 68.868 0.244 0.000 0.866 257 T HN 0.262 nan 8.240 nan 0.000 0.427 258 E N 1.217 121.419 120.200 0.003 0.000 2.051 258 E HA -0.057 4.293 4.350 0.000 0.000 0.192 258 E C 2.405 178.990 176.600 -0.026 0.000 0.991 258 E CA 1.135 57.531 56.400 -0.006 0.000 0.799 258 E CB -0.147 29.543 29.700 -0.017 0.000 0.748 258 E HN 0.427 nan 8.360 nan 0.000 0.449 259 R N -0.431 120.026 120.500 -0.072 0.000 2.173 259 R HA 0.060 4.400 4.340 0.000 0.000 0.208 259 R C 2.011 178.247 176.300 -0.106 0.000 1.035 259 R CA 0.462 56.516 56.100 -0.078 0.000 1.004 259 R CB 0.184 30.428 30.300 -0.093 0.000 0.917 259 R HN 0.064 nan 8.270 nan 0.000 0.462 260 L N -2.370 118.747 121.223 -0.177 0.000 2.713 260 L HA 0.212 4.552 4.340 0.000 0.000 0.223 260 L C 1.132 177.952 176.870 -0.083 0.000 1.040 260 L CA 0.757 55.477 54.840 -0.200 0.000 0.894 260 L CB 0.026 41.882 42.059 -0.337 0.000 1.361 260 L HN -0.126 nan 8.230 nan 0.000 0.490 261 Y N 1.103 121.414 120.300 0.018 0.000 2.243 261 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 261 Y C 2.453 178.355 175.900 0.004 0.000 1.124 261 Y CA 1.406 59.526 58.100 0.033 0.000 1.159 261 Y CB -0.833 37.673 38.460 0.077 0.000 1.008 261 Y HN 0.316 nan 8.280 nan 0.000 0.527 262 I N -2.333 118.320 120.570 0.138 0.000 2.830 262 I HA 0.320 4.490 4.170 0.000 0.000 0.263 262 I C 1.038 177.156 176.117 0.000 0.000 1.230 262 I CA 1.055 62.391 61.300 0.060 0.000 1.480 262 I CB -0.454 37.574 38.000 0.046 0.000 1.095 262 I HN 0.124 nan 8.210 nan 0.000 0.455 263 G N -0.494 108.285 108.800 -0.035 0.000 2.356 263 G HA2 0.459 4.419 3.960 0.000 0.000 0.300 263 G HA3 0.459 4.419 3.960 0.000 0.000 0.300 263 G C -0.786 173.943 174.900 -0.285 0.000 1.331 263 G CA -0.344 44.657 45.100 -0.164 0.000 0.905 263 G HN 0.795 nan 8.290 nan 0.000 0.587 264 G N -1.009 107.350 108.800 -0.735 0.000 2.320 264 G HA2 0.735 4.696 3.960 0.000 0.000 0.297 264 G HA3 0.735 4.696 3.960 0.000 0.000 0.297 264 G C -3.457 170.795 174.900 -1.080 0.000 1.344 264 G CA 0.159 44.764 45.100 -0.826 0.000 0.851 264 G HN 0.831 nan 8.290 nan 0.000 0.567 265 P HA 0.452 nan 4.420 nan 0.000 0.271 265 P C -0.557 176.653 177.300 -0.151 0.000 1.218 265 P CA -0.072 62.918 63.100 -0.182 0.000 0.780 265 P CB 1.125 32.839 31.700 0.024 0.000 0.901 266 L N 2.253 123.433 121.223 -0.071 0.000 2.329 266 L HA 0.531 4.871 4.340 0.000 0.000 0.279 266 L C 0.424 177.297 176.870 0.004 0.000 1.014 266 L CA -0.186 54.636 54.840 -0.031 0.000 0.814 266 L CB 1.849 43.920 42.059 0.021 0.000 1.257 266 L HN 0.285 nan 8.230 nan 0.000 0.424 267 T N 1.117 115.656 114.554 -0.025 0.000 2.879 267 T HA 0.305 4.655 4.350 0.000 0.000 0.290 267 T C -0.373 174.312 174.700 -0.025 0.000 0.993 267 T CA -0.907 61.179 62.100 -0.023 0.000 0.975 267 T CB 1.419 70.254 68.868 -0.056 0.000 0.981 267 T HN 0.659 nan 8.240 nan 0.000 0.439 268 N N 1.017 119.720 118.700 0.005 0.000 2.317 268 N HA 0.056 4.797 4.740 0.000 0.000 0.245 268 N C 1.430 176.935 175.510 -0.008 0.000 1.294 268 N CA -0.109 52.946 53.050 0.009 0.000 0.924 268 N CB 0.203 38.703 38.487 0.023 0.000 1.186 268 N HN 0.481 nan 8.380 nan 0.000 0.495 269 S N -1.438 114.269 115.700 0.011 0.000 2.507 269 S HA -0.076 4.394 4.470 0.000 0.000 0.235 269 S C 1.157 175.756 174.600 -0.000 0.000 0.988 269 S CA 0.551 58.760 58.200 0.015 0.000 0.944 269 S CB -0.380 62.846 63.200 0.043 0.000 0.762 269 S HN 0.594 nan 8.310 nan 0.000 0.526 270 K N 0.498 120.897 120.400 -0.002 0.000 2.243 270 K HA 0.201 4.521 4.320 0.000 0.000 0.201 270 K C 1.255 177.843 176.600 -0.020 0.000 1.051 270 K CA 0.592 56.874 56.287 -0.008 0.000 0.970 270 K CB -0.133 32.367 32.500 -0.001 0.000 0.755 270 K HN 0.572 nan 8.250 nan 0.000 0.465 271 G N 1.837 110.623 108.800 -0.024 0.000 2.143 271 G HA2 -0.223 3.738 3.960 0.000 0.000 0.175 271 G HA3 -0.223 3.738 3.960 0.000 0.000 0.175 271 G C -0.361 174.529 174.900 -0.016 0.000 1.004 271 G CA -0.331 44.749 45.100 -0.032 0.000 0.671 271 G HN 0.303 nan 8.290 nan 0.000 0.512 272 Q N 0.549 120.347 119.800 -0.002 0.000 2.257 272 Q HA 0.406 4.746 4.340 0.000 0.000 0.255 272 Q C 0.532 176.546 176.000 0.025 0.000 0.920 272 Q CA -0.772 55.039 55.803 0.012 0.000 0.927 272 Q CB 0.497 29.246 28.738 0.019 0.000 1.229 272 Q HN 0.376 nan 8.270 nan 0.000 0.433 273 N N 3.203 121.922 118.700 0.032 0.000 2.411 273 N HA -0.062 4.679 4.740 0.000 0.000 0.265 273 N C -0.219 175.339 175.510 0.080 0.000 1.266 273 N CA -0.140 52.940 53.050 0.049 0.000 0.889 273 N CB 0.484 39.001 38.487 0.050 0.000 1.069 273 N HN 0.681 nan 8.380 nan 0.000 0.476 274 C N 2.806 122.171 119.300 0.108 0.000 2.791 274 C HA 0.434 4.894 4.460 0.000 0.000 0.288 274 C C 1.220 176.363 174.990 0.256 0.000 1.271 274 C CA 0.406 59.540 59.018 0.193 0.000 1.726 274 C CB -0.761 27.117 27.740 0.230 0.000 2.145 274 C HN 0.972 nan 8.230 nan 0.000 0.572 275 G N -1.118 107.764 108.800 0.137 0.000 2.403 275 G HA2 0.278 4.239 3.960 0.000 0.000 0.223 275 G HA3 0.278 4.239 3.960 0.000 0.000 0.223 275 G C -2.125 172.805 174.900 0.050 0.000 1.287 275 G CA -0.353 44.783 45.100 0.061 0.000 0.982 275 G HN 0.030 nan 8.290 nan 0.000 0.471 276 Y N 0.743 120.919 120.300 -0.207 0.000 2.470 276 Y HA 0.746 5.296 4.550 0.000 0.000 0.341 276 Y C -0.077 175.696 175.900 -0.212 0.000 1.021 276 Y CA -0.820 57.182 58.100 -0.164 0.000 1.025 276 Y CB 2.013 40.389 38.460 -0.140 0.000 1.266 276 Y HN 0.676 nan 8.280 nan 0.000 0.448 277 R N 4.903 125.124 120.500 -0.466 0.000 2.393 277 R HA 0.528 4.868 4.340 0.000 0.000 0.310 277 R C -0.593 175.484 176.300 -0.373 0.000 0.968 277 R CA -0.507 55.327 56.100 -0.443 0.000 0.867 277 R CB 0.856 30.982 30.300 -0.291 0.000 1.124 277 R HN 0.923 nan 8.270 nan 0.000 0.450 278 R N 3.077 123.352 120.500 -0.375 0.000 2.629 278 R HA 0.194 4.535 4.340 0.000 0.000 0.408 278 R C -0.371 175.776 176.300 -0.254 0.000 1.057 278 R CA -0.258 55.720 56.100 -0.204 0.000 1.119 278 R CB 0.482 30.708 30.300 -0.124 0.000 1.403 278 R HN 0.758 nan 8.270 nan 0.000 0.576 279 C N -1.563 117.537 119.300 -0.333 0.000 3.256 279 C HA 0.622 5.082 4.460 0.000 0.000 0.361 279 C C -0.073 174.843 174.990 -0.123 0.000 1.665 279 C CA -1.538 57.330 59.018 -0.250 0.000 1.445 279 C CB 1.236 28.764 27.740 -0.353 0.000 2.144 279 C HN 0.334 nan 8.230 nan 0.000 0.448 280 R N 1.223 121.702 120.500 -0.035 0.000 2.502 280 R HA 0.448 4.789 4.340 0.000 0.000 0.292 280 R C 0.108 176.466 176.300 0.096 0.000 0.998 280 R CA 0.987 57.124 56.100 0.062 0.000 1.056 280 R CB -0.183 30.194 30.300 0.128 0.000 0.939 280 R HN 1.161 nan 8.270 nan 0.000 0.411 281 A N 3.693 126.586 122.820 0.122 0.000 2.409 281 A HA 0.219 4.539 4.320 0.000 0.000 0.262 281 A C 1.019 178.710 177.584 0.179 0.000 1.113 281 A CA 0.094 52.225 52.037 0.156 0.000 0.790 281 A CB 0.463 19.562 19.000 0.165 0.000 1.046 281 A HN 1.024 nan 8.150 nan 0.000 0.496 282 S N 2.062 117.880 115.700 0.196 0.000 2.461 282 S HA 0.089 4.559 4.470 0.000 0.000 0.228 282 S C 1.090 175.796 174.600 0.177 0.000 1.005 282 S CA 0.748 59.061 58.200 0.188 0.000 0.942 282 S CB 0.057 63.373 63.200 0.194 0.000 0.776 282 S HN 1.271 nan 8.310 nan 0.000 0.514 283 G N 2.060 110.986 108.800 0.212 0.000 4.644 283 G HA2 0.528 4.488 3.960 0.000 0.000 0.307 283 G HA3 0.528 4.488 3.960 0.000 0.000 0.307 283 G C -0.164 174.873 174.900 0.229 0.000 1.331 283 G CA -0.190 45.038 45.100 0.214 0.000 1.059 283 G HN 0.538 nan 8.290 nan 0.000 0.590 284 V N -2.215 117.823 119.914 0.207 0.000 2.919 284 V HA 0.556 4.676 4.120 0.000 0.000 0.316 284 V C 1.472 177.669 176.094 0.172 0.000 1.077 284 V CA -0.969 61.472 62.300 0.236 0.000 0.977 284 V CB 1.761 33.803 31.823 0.366 0.000 1.039 284 V HN 0.089 nan 8.190 nan 0.000 0.441 285 L N 2.716 124.052 121.223 0.189 0.000 2.081 285 L HA -0.098 4.243 4.340 0.000 0.000 0.212 285 L C 2.277 179.186 176.870 0.064 0.000 1.080 285 L CA 3.089 58.016 54.840 0.145 0.000 0.754 285 L CB -0.671 41.489 42.059 0.168 0.000 0.893 285 L HN 1.093 nan 8.230 nan 0.000 0.433 286 T N -5.884 108.648 114.554 -0.035 0.000 3.144 286 T HA 0.036 4.386 4.350 0.000 0.000 0.249 286 T C 1.494 176.150 174.700 -0.073 0.000 1.089 286 T CA 0.619 62.624 62.100 -0.159 0.000 0.989 286 T CB -0.630 67.969 68.868 -0.448 0.000 0.992 286 T HN 0.276 nan 8.240 nan 0.000 0.540 287 T N 1.897 116.452 114.554 0.002 0.000 2.674 287 T HA -0.143 4.207 4.350 0.000 0.000 0.265 287 T C 2.222 176.959 174.700 0.061 0.000 1.039 287 T CA 1.715 63.849 62.100 0.057 0.000 1.150 287 T CB -0.582 68.343 68.868 0.095 0.000 0.864 287 T HN 0.542 nan 8.240 nan 0.000 0.427 288 S N -0.082 115.631 115.700 0.021 0.000 2.355 288 S HA -0.142 4.328 4.470 0.000 0.000 0.222 288 S C 2.459 177.091 174.600 0.054 0.000 1.031 288 S CA 1.378 59.584 58.200 0.010 0.000 0.993 288 S CB -0.936 62.174 63.200 -0.151 0.000 0.859 288 S HN 0.674 nan 8.310 nan 0.000 0.453 289 C N 1.330 120.630 119.300 0.000 0.000 2.432 289 C HA 0.139 4.599 4.460 0.000 0.000 0.277 289 C C 2.835 177.876 174.990 0.085 0.000 1.249 289 C CA 1.104 60.134 59.018 0.020 0.000 1.725 289 C CB -1.818 25.881 27.740 -0.068 0.000 2.028 289 C HN 0.686 nan 8.230 nan 0.000 0.477 290 G N 0.821 109.683 108.800 0.104 0.000 2.480 290 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 290 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 290 G C 1.494 176.500 174.900 0.177 0.000 1.200 290 G CA 1.247 46.432 45.100 0.142 0.000 0.782 290 G HN 0.598 nan 8.290 nan 0.000 0.554 291 N N 0.400 119.215 118.700 0.191 0.000 2.094 291 N HA -0.107 4.633 4.740 0.000 0.000 0.191 291 N C 2.374 177.920 175.510 0.062 0.000 1.023 291 N CA 1.788 54.954 53.050 0.194 0.000 0.857 291 N CB -0.833 37.665 38.487 0.019 0.000 1.013 291 N HN 0.289 nan 8.380 nan 0.000 0.426 292 T N 1.324 115.930 114.554 0.086 0.000 2.821 292 T HA 0.011 4.361 4.350 0.000 0.000 0.267 292 T C 2.110 176.895 174.700 0.142 0.000 1.046 292 T CA 0.606 62.774 62.100 0.113 0.000 1.139 292 T CB -0.141 68.862 68.868 0.225 0.000 0.871 292 T HN 0.138 nan 8.240 nan 0.000 0.454 293 L N 0.502 121.797 121.223 0.120 0.000 2.023 293 L HA -0.072 4.268 4.340 0.000 0.000 0.205 293 L C 2.971 179.936 176.870 0.159 0.000 1.073 293 L CA 1.179 56.074 54.840 0.091 0.000 0.745 293 L CB -0.923 41.161 42.059 0.041 0.000 0.900 293 L HN 0.232 nan 8.230 nan 0.000 0.435 294 T N -1.218 113.456 114.554 0.200 0.000 2.746 294 T HA -0.241 4.109 4.350 0.000 0.000 0.267 294 T C 2.000 176.896 174.700 0.327 0.000 1.039 294 T CA 1.494 63.740 62.100 0.243 0.000 1.142 294 T CB -0.445 68.596 68.868 0.288 0.000 0.866 294 T HN 0.468 nan 8.240 nan 0.000 0.444 295 C N 0.564 120.118 119.300 0.423 0.000 2.453 295 C HA -0.062 4.398 4.460 0.000 0.000 0.277 295 C C 2.377 177.515 174.990 0.248 0.000 1.262 295 C CA 0.446 59.693 59.018 0.383 0.000 1.718 295 C CB -1.453 26.384 27.740 0.162 0.000 2.031 295 C HN 0.654 nan 8.230 nan 0.000 0.480 296 Y N 1.038 121.398 120.300 0.100 0.000 2.165 296 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 296 Y C 2.181 178.103 175.900 0.036 0.000 1.155 296 Y CA 2.152 60.288 58.100 0.061 0.000 1.164 296 Y CB -0.475 38.006 38.460 0.036 0.000 0.978 296 Y HN 0.368 nan 8.280 nan 0.000 0.513 297 L N 1.024 122.367 121.223 0.200 0.000 1.961 297 L HA -0.195 4.145 4.340 0.000 0.000 0.210 297 L C 2.162 178.981 176.870 -0.085 0.000 1.072 297 L CA 2.051 56.901 54.840 0.018 0.000 0.749 297 L CB -1.082 40.945 42.059 -0.054 0.000 0.889 297 L HN 0.151 nan 8.230 nan 0.000 0.432 298 K N -0.444 119.954 120.400 -0.004 0.000 2.009 298 K HA -0.138 4.183 4.320 0.000 0.000 0.210 298 K C 2.085 178.693 176.600 0.013 0.000 1.049 298 K CA 1.580 57.854 56.287 -0.021 0.000 0.929 298 K CB -0.539 32.043 32.500 0.136 0.000 0.714 298 K HN 0.507 nan 8.250 nan 0.000 0.440 299 A N 1.253 124.093 122.820 0.034 0.000 1.883 299 A HA -0.195 4.125 4.320 0.000 0.000 0.217 299 A C 2.270 179.886 177.584 0.054 0.000 1.186 299 A CA 2.065 54.148 52.037 0.076 0.000 0.624 299 A CB -0.764 18.348 19.000 0.185 0.000 0.822 299 A HN 0.217 nan 8.150 nan 0.000 0.444 300 S N -0.084 115.532 115.700 -0.139 0.000 2.368 300 S HA -0.202 4.269 4.470 0.000 0.000 0.226 300 S C 2.284 176.854 174.600 -0.051 0.000 1.044 300 S CA 1.667 59.749 58.200 -0.198 0.000 1.062 300 S CB -0.583 62.386 63.200 -0.385 0.000 0.931 300 S HN 0.857 nan 8.310 nan 0.000 0.440 301 A N 1.150 123.952 122.820 -0.030 0.000 1.930 301 A HA 0.250 4.571 4.320 0.000 0.000 0.217 301 A C 2.318 179.974 177.584 0.119 0.000 1.175 301 A CA 1.514 53.585 52.037 0.056 0.000 0.627 301 A CB -0.934 18.077 19.000 0.019 0.000 0.815 301 A HN 0.526 nan 8.150 nan 0.000 0.443 302 A N -1.101 121.797 122.820 0.130 0.000 2.015 302 A HA -0.116 4.205 4.320 0.000 0.000 0.219 302 A C 2.201 179.840 177.584 0.092 0.000 1.163 302 A CA 1.536 53.545 52.037 -0.047 0.000 0.646 302 A CB -1.102 17.532 19.000 -0.610 0.000 0.806 302 A HN 0.586 nan 8.150 nan 0.000 0.448 303 C N -0.938 118.496 119.300 0.223 0.000 2.446 303 C HA -0.044 4.417 4.460 0.000 0.000 0.277 303 C C 2.834 177.852 174.990 0.046 0.000 1.275 303 C CA 0.958 60.114 59.018 0.230 0.000 1.727 303 C CB -1.219 26.620 27.740 0.166 0.000 2.010 303 C HN 0.621 nan 8.230 nan 0.000 0.486 304 R N 1.227 121.691 120.500 -0.059 0.000 2.081 304 R HA -0.089 4.252 4.340 0.000 0.000 0.235 304 R C 2.394 178.450 176.300 -0.407 0.000 1.131 304 R CA 1.583 57.541 56.100 -0.237 0.000 0.960 304 R CB -0.515 29.599 30.300 -0.310 0.000 0.856 304 R HN 0.539 nan 8.270 nan 0.000 0.436 305 A N 1.241 123.853 122.820 -0.346 0.000 1.933 305 A HA -0.061 4.259 4.320 0.000 0.000 0.218 305 A C 2.119 179.652 177.584 -0.086 0.000 1.175 305 A CA 1.688 53.596 52.037 -0.214 0.000 0.628 305 A CB -0.367 18.588 19.000 -0.075 0.000 0.814 305 A HN 0.382 nan 8.150 nan 0.000 0.444 306 A N -1.308 121.496 122.820 -0.026 0.000 2.307 306 A HA 0.360 4.680 4.320 0.000 0.000 0.218 306 A C 0.839 178.429 177.584 0.010 0.000 1.228 306 A CA 0.442 52.491 52.037 0.019 0.000 0.857 306 A CB -0.512 18.549 19.000 0.101 0.000 0.897 306 A HN 0.466 nan 8.150 nan 0.000 0.495 307 K N -0.476 119.913 120.400 -0.019 0.000 3.071 307 K HA -0.181 4.139 4.320 0.000 0.000 0.262 307 K C -0.703 175.900 176.600 0.004 0.000 0.977 307 K CA 0.455 56.733 56.287 -0.014 0.000 0.721 307 K CB -1.821 30.674 32.500 -0.008 0.000 1.293 307 K HN 0.577 nan 8.250 nan 0.000 0.475 308 L N 1.462 122.699 121.223 0.023 0.000 2.426 308 L HA 0.064 4.404 4.340 0.000 0.000 0.271 308 L C 0.948 177.828 176.870 0.016 0.000 1.169 308 L CA -0.055 54.802 54.840 0.029 0.000 0.836 308 L CB 0.427 42.527 42.059 0.068 0.000 1.112 308 L HN 0.099 nan 8.230 nan 0.000 0.465 309 Q N 1.391 121.194 119.800 0.005 0.000 2.266 309 Q HA 0.224 4.564 4.340 0.000 0.000 0.261 309 Q C -0.655 175.336 176.000 -0.016 0.000 0.985 309 Q CA -0.777 55.023 55.803 -0.005 0.000 0.873 309 Q CB 1.570 30.301 28.738 -0.011 0.000 1.306 309 Q HN 0.504 nan 8.270 nan 0.000 0.447 310 D N 0.122 120.511 120.400 -0.018 0.000 2.735 310 D HA -0.158 4.483 4.640 0.000 0.000 0.235 310 D C -0.961 175.319 176.300 -0.033 0.000 1.175 310 D CA 0.498 54.481 54.000 -0.028 0.000 0.683 310 D CB -1.175 39.597 40.800 -0.048 0.000 1.008 310 D HN 0.439 nan 8.370 nan 0.000 0.416 311 C N 1.019 120.309 119.300 -0.017 0.000 2.566 311 C HA 0.388 4.848 4.460 0.000 0.000 0.393 311 C C 0.950 175.928 174.990 -0.019 0.000 1.309 311 C CA -0.223 58.781 59.018 -0.024 0.000 1.801 311 C CB 0.055 27.789 27.740 -0.011 0.000 2.493 311 C HN 0.341 nan 8.230 nan 0.000 0.575 312 T N 6.527 121.061 114.554 -0.035 0.000 2.788 312 T HA 0.416 4.766 4.350 0.000 0.000 0.296 312 T C -0.058 174.643 174.700 0.003 0.000 1.009 312 T CA -0.215 61.889 62.100 0.007 0.000 0.949 312 T CB 0.538 69.388 68.868 -0.030 0.000 0.946 312 T HN 0.533 nan 8.240 nan 0.000 0.453 313 M N 2.994 122.618 119.600 0.040 0.000 2.359 313 M HA 0.617 5.097 4.480 0.000 0.000 0.322 313 M C -0.827 175.543 176.300 0.118 0.000 1.166 313 M CA -1.089 54.218 55.300 0.011 0.000 1.067 313 M CB 1.302 33.881 32.600 -0.034 0.000 1.523 313 M HN 0.329 nan 8.290 nan 0.000 0.467 314 L N 2.383 123.643 121.223 0.061 0.000 2.518 314 L HA 0.511 4.852 4.340 0.000 0.000 0.262 314 L C -1.497 175.355 176.870 -0.030 0.000 0.982 314 L CA -0.365 54.517 54.840 0.069 0.000 0.873 314 L CB 1.535 43.659 42.059 0.108 0.000 1.198 314 L HN 0.470 nan 8.230 nan 0.000 0.427 315 V N 3.873 123.759 119.914 -0.047 0.000 2.459 315 V HA 0.592 4.712 4.120 0.000 0.000 0.295 315 V C -0.431 175.451 176.094 -0.353 0.000 1.029 315 V CA -0.563 61.674 62.300 -0.104 0.000 0.874 315 V CB 1.758 33.612 31.823 0.052 0.000 0.985 315 V HN 0.771 nan 8.190 nan 0.000 0.438 316 N N 3.700 122.128 118.700 -0.454 0.000 2.716 316 N HA 0.598 5.338 4.740 0.000 0.000 0.253 316 N C 0.538 175.841 175.510 -0.345 0.000 1.170 316 N CA 0.577 53.085 53.050 -0.904 0.000 0.807 316 N CB 1.585 39.392 38.487 -1.133 0.000 1.183 316 N HN 1.097 nan 8.380 nan 0.000 0.524 317 G N 2.129 110.881 108.800 -0.080 0.000 2.536 317 G HA2 -0.398 3.562 3.960 0.000 0.000 0.280 317 G HA3 -0.398 3.562 3.960 0.000 0.000 0.280 317 G C 0.692 175.415 174.900 -0.295 0.000 1.152 317 G CA 0.585 45.666 45.100 -0.032 0.000 0.970 317 G HN 0.537 nan 8.290 nan 0.000 0.549 318 D N 1.264 121.416 120.400 -0.413 0.000 2.277 318 D HA -0.003 4.637 4.640 0.000 0.000 0.208 318 D C 0.675 176.834 176.300 -0.234 0.000 0.962 318 D CA 1.158 54.747 54.000 -0.684 0.000 0.865 318 D CB -0.364 40.135 40.800 -0.501 0.000 0.939 318 D HN 0.447 nan 8.370 nan 0.000 0.510 319 D N 0.683 121.004 120.400 -0.131 0.000 2.339 319 D HA 0.223 4.863 4.640 0.000 0.000 0.256 319 D C -0.598 175.666 176.300 -0.060 0.000 1.214 319 D CA -0.246 53.719 54.000 -0.058 0.000 0.877 319 D CB 0.753 41.518 40.800 -0.058 0.000 1.111 319 D HN 0.159 nan 8.370 nan 0.000 0.478 320 L N 4.236 125.466 121.223 0.011 0.000 2.401 320 L HA 0.605 4.945 4.340 0.000 0.000 0.266 320 L C -1.736 175.114 176.870 -0.034 0.000 0.991 320 L CA -0.657 54.187 54.840 0.008 0.000 0.818 320 L CB 2.136 44.250 42.059 0.092 0.000 1.321 320 L HN 0.168 nan 8.230 nan 0.000 0.413 321 V N 5.257 125.108 119.914 -0.104 0.000 2.760 321 V HA 0.695 4.815 4.120 0.000 0.000 0.309 321 V C -1.270 174.648 176.094 -0.294 0.000 1.077 321 V CA -0.347 61.835 62.300 -0.196 0.000 0.910 321 V CB 2.425 34.177 31.823 -0.119 0.000 1.008 321 V HN 0.585 nan 8.190 nan 0.000 0.424 322 V N 7.537 127.098 119.914 -0.588 0.000 2.540 322 V HA 0.584 4.704 4.120 0.000 0.000 0.302 322 V C -0.363 175.492 176.094 -0.399 0.000 1.035 322 V CA -0.487 61.453 62.300 -0.599 0.000 0.873 322 V CB 1.823 33.016 31.823 -1.050 0.000 0.992 322 V HN 0.724 nan 8.190 nan 0.000 0.428 323 I N 5.169 125.633 120.570 -0.176 0.000 2.389 323 I HA 0.637 4.807 4.170 0.000 0.000 0.288 323 I C 0.025 176.087 176.117 -0.091 0.000 0.999 323 I CA -0.246 61.015 61.300 -0.065 0.000 1.129 323 I CB 1.419 39.426 38.000 0.011 0.000 1.288 323 I HN 0.892 nan 8.210 nan 0.000 0.444 324 C N 2.933 122.185 119.300 -0.081 0.000 3.307 324 C HA 0.581 5.041 4.460 0.000 0.000 0.350 324 C C -0.517 174.407 174.990 -0.110 0.000 1.549 324 C CA -0.878 58.099 59.018 -0.069 0.000 1.396 324 C CB 1.881 29.626 27.740 0.007 0.000 1.970 324 C HN 0.612 nan 8.230 nan 0.000 0.441 325 E N 1.906 122.058 120.200 -0.079 0.000 2.223 325 E HA 0.248 4.598 4.350 0.000 0.000 0.282 325 E C 0.074 176.650 176.600 -0.039 0.000 1.046 325 E CA 0.497 56.848 56.400 -0.082 0.000 0.857 325 E CB 1.558 31.220 29.700 -0.063 0.000 1.055 325 E HN 0.707 nan 8.360 nan 0.000 0.409 326 S N 1.967 117.650 115.700 -0.028 0.000 2.549 326 S HA 0.206 4.677 4.470 0.000 0.000 0.283 326 S C 0.716 175.325 174.600 0.016 0.000 1.320 326 S CA 0.071 58.296 58.200 0.042 0.000 1.058 326 S CB 0.562 63.835 63.200 0.121 0.000 0.882 326 S HN 0.530 nan 8.310 nan 0.000 0.498 327 A N 3.764 126.598 122.820 0.024 0.000 2.345 327 A HA 0.615 4.935 4.320 0.000 0.000 0.225 327 A C 0.990 178.576 177.584 0.003 0.000 1.243 327 A CA 0.278 52.319 52.037 0.006 0.000 0.875 327 A CB -0.929 18.073 19.000 0.002 0.000 0.929 327 A HN 1.879 nan 8.150 nan 0.000 0.502 328 G N -1.279 107.528 108.800 0.012 0.000 2.770 328 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 328 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 328 G C 0.544 175.452 174.900 0.014 0.000 1.180 328 G CA 0.098 45.188 45.100 -0.016 0.000 0.767 328 G HN 1.135 nan 8.290 nan 0.000 0.646 329 T N -0.980 113.553 114.554 -0.035 0.000 2.649 329 T HA -0.299 4.051 4.350 0.000 0.000 0.268 329 T C 2.009 176.745 174.700 0.061 0.000 1.036 329 T CA 2.569 64.687 62.100 0.030 0.000 1.157 329 T CB -0.372 68.458 68.868 -0.062 0.000 0.861 329 T HN 0.762 nan 8.240 nan 0.000 0.445 330 Q N 0.175 119.985 119.800 0.017 0.000 2.245 330 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 330 Q C 2.539 178.544 176.000 0.009 0.000 0.955 330 Q CA 0.799 56.610 55.803 0.013 0.000 0.870 330 Q CB 0.049 28.787 28.738 0.001 0.000 0.945 330 Q HN 0.518 nan 8.270 nan 0.000 0.461 331 E N 0.758 120.963 120.200 0.008 0.000 2.230 331 E HA -0.111 4.239 4.350 0.000 0.000 0.192 331 E C 1.065 177.663 176.600 -0.003 0.000 0.987 331 E CA 0.647 57.048 56.400 0.001 0.000 0.841 331 E CB 0.235 29.934 29.700 -0.001 0.000 0.783 331 E HN 0.335 nan 8.360 nan 0.000 0.481 332 D N 0.802 121.214 120.400 0.019 0.000 2.117 332 D HA -0.108 4.532 4.640 0.000 0.000 0.198 332 D C 1.832 178.100 176.300 -0.054 0.000 0.982 332 D CA 1.371 55.371 54.000 0.001 0.000 0.828 332 D CB -0.251 40.610 40.800 0.102 0.000 0.967 332 D HN 0.130 nan 8.370 nan 0.000 0.464 333 A N 0.994 123.807 122.820 -0.012 0.000 1.908 333 A HA -0.074 4.246 4.320 0.000 0.000 0.218 333 A C 2.296 179.856 177.584 -0.040 0.000 1.181 333 A CA 2.360 54.380 52.037 -0.028 0.000 0.627 333 A CB -0.782 18.221 19.000 0.005 0.000 0.818 333 A HN 0.242 nan 8.150 nan 0.000 0.445 334 A N -0.738 122.066 122.820 -0.026 0.000 1.930 334 A HA -0.020 4.301 4.320 0.000 0.000 0.217 334 A C 2.423 179.989 177.584 -0.030 0.000 1.175 334 A CA 1.929 53.954 52.037 -0.021 0.000 0.627 334 A CB -0.780 18.212 19.000 -0.012 0.000 0.815 334 A HN 0.450 nan 8.150 nan 0.000 0.443 335 S N 0.068 115.740 115.700 -0.046 0.000 2.368 335 S HA -0.071 4.399 4.470 0.000 0.000 0.225 335 S C 1.776 176.335 174.600 -0.068 0.000 1.030 335 S CA 1.331 59.501 58.200 -0.050 0.000 0.999 335 S CB -0.414 62.748 63.200 -0.063 0.000 0.844 335 S HN 0.516 nan 8.310 nan 0.000 0.459 336 L N 0.938 122.065 121.223 -0.159 0.000 2.141 336 L HA -0.057 4.284 4.340 0.000 0.000 0.209 336 L C 2.642 179.509 176.870 -0.004 0.000 1.094 336 L CA 1.066 55.783 54.840 -0.204 0.000 0.763 336 L CB -0.474 41.375 42.059 -0.350 0.000 0.908 336 L HN 0.267 nan 8.230 nan 0.000 0.437 337 R N -0.523 119.972 120.500 -0.007 0.000 2.115 337 R HA -0.093 4.247 4.340 0.000 0.000 0.230 337 R C 2.199 178.513 176.300 0.023 0.000 1.111 337 R CA 1.029 57.141 56.100 0.020 0.000 0.976 337 R CB -0.292 30.010 30.300 0.003 0.000 0.870 337 R HN 0.227 nan 8.270 nan 0.000 0.445 338 V N 0.601 120.525 119.914 0.016 0.000 2.379 338 V HA -0.206 3.914 4.120 0.000 0.000 0.245 338 V C 1.917 178.013 176.094 0.004 0.000 1.044 338 V CA 1.464 63.764 62.300 0.001 0.000 1.036 338 V CB -0.595 31.228 31.823 -0.001 0.000 0.664 338 V HN 0.181 nan 8.190 nan 0.000 0.453 339 F N 1.704 121.595 119.950 -0.100 0.000 2.069 339 F HA -0.262 4.265 4.527 0.000 0.000 0.298 339 F C 2.474 178.199 175.800 -0.125 0.000 1.113 339 F CA 2.458 60.392 58.000 -0.110 0.000 1.214 339 F CB -0.582 38.342 39.000 -0.127 0.000 0.978 339 F HN 0.103 nan 8.300 nan 0.000 0.474 340 T N 0.117 114.744 114.554 0.121 0.000 2.720 340 T HA -0.239 4.112 4.350 0.000 0.000 0.268 340 T C 1.722 176.394 174.700 -0.047 0.000 1.037 340 T CA 1.912 64.076 62.100 0.107 0.000 1.144 340 T CB -0.398 68.616 68.868 0.242 0.000 0.864 340 T HN 0.414 nan 8.240 nan 0.000 0.444 341 E N 0.739 120.898 120.200 -0.069 0.000 2.077 341 E HA -0.086 4.264 4.350 0.000 0.000 0.193 341 E C 2.551 179.009 176.600 -0.236 0.000 0.989 341 E CA 1.011 57.344 56.400 -0.111 0.000 0.800 341 E CB -0.220 29.431 29.700 -0.082 0.000 0.746 341 E HN 0.489 nan 8.360 nan 0.000 0.452 342 A N 1.160 123.779 122.820 -0.335 0.000 1.858 342 A HA -0.202 4.119 4.320 0.000 0.000 0.216 342 A C 2.163 179.266 177.584 -0.802 0.000 1.190 342 A CA 1.337 53.010 52.037 -0.607 0.000 0.617 342 A CB -0.357 18.345 19.000 -0.497 0.000 0.827 342 A HN 0.122 nan 8.150 nan 0.000 0.443 343 M N -0.137 119.140 119.600 -0.539 0.000 2.080 343 M HA -0.136 4.345 4.480 0.000 0.000 0.260 343 M C 2.241 178.477 176.300 -0.107 0.000 1.068 343 M CA 2.232 57.359 55.300 -0.289 0.000 1.109 343 M CB -2.039 30.309 32.600 -0.420 0.000 1.342 343 M HN 0.498 nan 8.290 nan 0.000 0.405 344 T N 0.155 114.652 114.554 -0.096 0.000 2.652 344 T HA -0.159 4.192 4.350 0.000 0.000 0.267 344 T C 1.944 176.597 174.700 -0.079 0.000 1.039 344 T CA 1.280 63.359 62.100 -0.035 0.000 1.153 344 T CB -0.341 68.513 68.868 -0.024 0.000 0.863 344 T HN 0.374 nan 8.240 nan 0.000 0.428 345 R N 0.042 120.422 120.500 -0.200 0.000 2.139 345 R HA -0.115 4.225 4.340 0.000 0.000 0.243 345 R C 1.796 178.026 176.300 -0.116 0.000 1.145 345 R CA 1.340 57.310 56.100 -0.216 0.000 0.976 345 R CB -0.362 29.719 30.300 -0.365 0.000 0.866 345 R HN 0.464 nan 8.270 nan 0.000 0.449 346 Y N -0.241 120.018 120.300 -0.068 0.000 2.490 346 Y HA 0.101 4.651 4.550 0.000 0.000 0.281 346 Y C 0.952 176.819 175.900 -0.054 0.000 1.174 346 Y CA -0.278 57.775 58.100 -0.078 0.000 1.295 346 Y CB -0.053 38.382 38.460 -0.041 0.000 1.062 346 Y HN -0.032 nan 8.280 nan 0.000 0.522 347 S N -0.084 115.674 115.700 0.096 0.000 3.858 347 S HA -0.130 4.340 4.470 0.000 0.000 0.356 347 S C -0.013 174.631 174.600 0.075 0.000 1.013 347 S CA 0.476 58.722 58.200 0.076 0.000 1.083 347 S CB -1.428 61.797 63.200 0.040 0.000 0.883 347 S HN 0.682 nan 8.310 nan 0.000 0.475 348 A N 1.648 124.536 122.820 0.115 0.000 3.410 348 A HA 0.586 4.906 4.320 0.000 0.000 0.276 348 A C -2.307 175.430 177.584 0.255 0.000 0.995 348 A CA -0.788 51.352 52.037 0.172 0.000 0.934 348 A CB 0.860 19.997 19.000 0.228 0.000 1.191 348 A HN 0.449 nan 8.150 nan 0.000 0.511 349 P HA 0.298 nan 4.420 nan 0.000 0.272 349 P C -2.892 174.479 177.300 0.118 0.000 1.223 349 P CA -0.985 62.197 63.100 0.136 0.000 0.784 349 P CB 0.675 32.391 31.700 0.025 0.000 0.923 350 P HA 0.138 nan 4.420 nan 0.000 0.279 350 P C 0.617 177.853 177.300 -0.107 0.000 1.252 350 P CA -0.038 62.972 63.100 -0.149 0.000 0.811 350 P CB 0.918 32.528 31.700 -0.149 0.000 1.035 351 G N 0.969 109.688 108.800 -0.134 0.000 2.583 351 G HA2 0.018 3.978 3.960 0.000 0.000 0.215 351 G HA3 0.018 3.978 3.960 0.000 0.000 0.215 351 G C -0.169 174.686 174.900 -0.075 0.000 1.481 351 G CA 0.119 45.168 45.100 -0.084 0.000 0.948 351 G HN 0.460 nan 8.290 nan 0.000 0.511 352 D N 2.429 122.785 120.400 -0.074 0.000 2.312 352 D HA 0.292 4.932 4.640 0.000 0.000 0.252 352 D C -2.002 174.261 176.300 -0.061 0.000 1.150 352 D CA -0.871 53.097 54.000 -0.052 0.000 0.870 352 D CB 1.447 42.225 40.800 -0.037 0.000 1.153 352 D HN 0.065 nan 8.370 nan 0.000 0.457 353 P HA 0.103 nan 4.420 nan 0.000 0.267 353 P C -2.437 174.884 177.300 0.036 0.000 1.200 353 P CA -0.985 62.124 63.100 0.015 0.000 0.772 353 P CB -0.356 31.361 31.700 0.028 0.000 0.855 354 P HA 0.119 nan 4.420 nan 0.000 0.271 354 P C -0.506 176.811 177.300 0.028 0.000 1.216 354 P CA 0.254 63.432 63.100 0.131 0.000 0.776 354 P CB 0.642 32.491 31.700 0.249 0.000 0.881 355 Q N 2.382 122.201 119.800 0.032 0.000 2.365 355 Q HA 0.425 4.765 4.340 0.000 0.000 0.269 355 Q C -2.413 173.570 176.000 -0.028 0.000 1.061 355 Q CA -2.032 53.767 55.803 -0.007 0.000 0.816 355 Q CB 2.210 30.956 28.738 0.014 0.000 1.325 355 Q HN 0.380 nan 8.270 nan 0.000 0.446 356 P HA 0.225 nan 4.420 nan 0.000 0.281 356 P C -0.475 176.600 177.300 -0.375 0.000 1.252 356 P CA -0.154 62.828 63.100 -0.198 0.000 0.778 356 P CB 1.344 32.949 31.700 -0.158 0.000 0.895 357 E N 2.206 122.139 120.200 -0.444 0.000 2.263 357 E HA 0.285 4.635 4.350 0.000 0.000 0.264 357 E C -0.514 175.774 176.600 -0.520 0.000 0.923 357 E CA -0.450 55.724 56.400 -0.375 0.000 0.802 357 E CB 1.534 31.174 29.700 -0.099 0.000 1.228 357 E HN 0.447 nan 8.360 nan 0.000 0.417 358 Y N -0.799 119.655 120.300 0.256 0.000 2.610 358 Y HA 0.179 4.729 4.550 0.000 0.000 0.254 358 Y C 0.046 176.187 175.900 0.402 0.000 1.110 358 Y CA -0.520 57.804 58.100 0.373 0.000 1.238 358 Y CB 1.077 39.650 38.460 0.188 0.000 1.322 358 Y HN 0.278 nan 8.280 nan 0.000 0.547 359 D N 0.493 121.021 120.400 0.213 0.000 2.408 359 D HA 0.178 4.818 4.640 0.000 0.000 0.243 359 D C 0.784 176.819 176.300 -0.442 0.000 1.075 359 D CA -0.349 53.633 54.000 -0.031 0.000 0.832 359 D CB 1.706 42.508 40.800 0.004 0.000 1.162 359 D HN 0.027 nan 8.370 nan 0.000 0.515 360 L N 4.110 124.754 121.223 -0.966 0.000 2.081 360 L HA -0.125 4.215 4.340 0.000 0.000 0.212 360 L C 1.552 178.089 176.870 -0.556 0.000 1.080 360 L CA 1.996 56.126 54.840 -1.184 0.000 0.754 360 L CB -0.445 40.777 42.059 -1.396 0.000 0.893 360 L HN 0.581 nan 8.230 nan 0.000 0.433 361 E N -0.866 119.116 120.200 -0.362 0.000 2.268 361 E HA -0.176 4.174 4.350 0.000 0.000 0.195 361 E C 2.081 178.587 176.600 -0.156 0.000 0.995 361 E CA 0.941 57.215 56.400 -0.211 0.000 0.836 361 E CB -0.180 29.443 29.700 -0.128 0.000 0.763 361 E HN 0.529 nan 8.360 nan 0.000 0.491 362 L N 0.802 121.932 121.223 -0.155 0.000 2.554 362 L HA 0.111 4.451 4.340 0.000 0.000 0.226 362 L C 0.664 177.475 176.870 -0.098 0.000 1.137 362 L CA -0.032 54.752 54.840 -0.094 0.000 0.863 362 L CB 0.126 42.154 42.059 -0.051 0.000 0.985 362 L HN 0.037 nan 8.230 nan 0.000 0.451 363 I N -0.040 120.439 120.570 -0.152 0.000 2.325 363 I HA 0.078 4.248 4.170 0.000 0.000 0.291 363 I C 0.092 176.154 176.117 -0.091 0.000 1.019 363 I CA 0.100 61.328 61.300 -0.121 0.000 1.302 363 I CB 1.255 39.155 38.000 -0.167 0.000 1.401 363 I HN -0.113 nan 8.210 nan 0.000 0.485 364 T N 5.233 119.757 114.554 -0.050 0.000 2.733 364 T HA 0.394 4.744 4.350 0.000 0.000 0.294 364 T C -0.075 174.614 174.700 -0.017 0.000 0.956 364 T CA -0.615 61.470 62.100 -0.026 0.000 0.987 364 T CB 0.619 69.481 68.868 -0.010 0.000 0.920 364 T HN 0.709 nan 8.240 nan 0.000 0.470 365 S N 0.857 116.549 115.700 -0.013 0.000 2.536 365 S HA 0.423 4.893 4.470 0.000 0.000 0.287 365 S C 0.220 174.831 174.600 0.018 0.000 1.101 365 S CA -0.882 57.311 58.200 -0.012 0.000 0.950 365 S CB 0.751 63.929 63.200 -0.038 0.000 1.056 365 S HN 0.856 nan 8.310 nan 0.000 0.481 366 C N 2.142 121.451 119.300 0.015 0.000 4.028 366 C HA -0.171 4.289 4.460 0.000 0.000 0.300 366 C C 1.417 176.477 174.990 0.116 0.000 1.399 366 C CA 0.740 59.790 59.018 0.054 0.000 2.051 366 C CB -3.302 24.466 27.740 0.047 0.000 1.318 366 C HN 1.486 nan 8.230 nan 0.000 0.696 367 S N -1.897 113.860 115.700 0.095 0.000 3.257 367 S HA -0.210 4.261 4.470 0.000 0.000 0.300 367 S C 0.303 174.980 174.600 0.129 0.000 1.275 367 S CA 1.384 59.649 58.200 0.108 0.000 1.023 367 S CB -0.789 62.493 63.200 0.138 0.000 1.180 367 S HN 1.017 nan 8.310 nan 0.000 0.660 368 S N 2.034 117.813 115.700 0.131 0.000 2.568 368 S HA 0.671 5.141 4.470 0.000 0.000 0.293 368 S C -0.312 174.324 174.600 0.060 0.000 1.089 368 S CA -1.010 57.287 58.200 0.161 0.000 0.945 368 S CB 1.528 64.886 63.200 0.264 0.000 1.077 368 S HN 0.545 nan 8.310 nan 0.000 0.485 369 N N 0.112 118.832 118.700 0.034 0.000 2.292 369 N HA 0.504 5.244 4.740 0.000 0.000 0.303 369 N C -0.884 174.571 175.510 -0.092 0.000 1.140 369 N CA -0.608 52.413 53.050 -0.048 0.000 0.788 369 N CB 0.977 39.423 38.487 -0.068 0.000 1.361 369 N HN 0.289 nan 8.380 nan 0.000 0.489 370 V N 0.396 120.220 119.914 -0.151 0.000 2.924 370 V HA 0.326 4.447 4.120 0.000 0.000 0.305 370 V C 0.630 176.581 176.094 -0.239 0.000 1.073 370 V CA 0.146 62.328 62.300 -0.196 0.000 1.098 370 V CB 0.992 32.683 31.823 -0.219 0.000 1.000 370 V HN 0.892 nan 8.190 nan 0.000 0.484 371 S N 1.649 117.137 115.700 -0.353 0.000 2.656 371 S HA 0.695 5.165 4.470 0.000 0.000 0.273 371 S C -1.476 172.991 174.600 -0.222 0.000 1.168 371 S CA -0.398 57.596 58.200 -0.343 0.000 0.817 371 S CB 1.998 64.881 63.200 -0.528 0.000 1.146 371 S HN 0.650 nan 8.310 nan 0.000 0.475 372 V N 1.450 121.344 119.914 -0.033 0.000 2.656 372 V HA 0.969 5.089 4.120 0.000 0.000 0.307 372 V C -0.247 175.877 176.094 0.051 0.000 1.051 372 V CA 0.236 62.491 62.300 -0.076 0.000 0.893 372 V CB 1.060 32.704 31.823 -0.299 0.000 0.999 372 V HN 1.224 nan 8.190 nan 0.000 0.426 373 A N 5.092 127.827 122.820 -0.142 0.000 2.524 373 A HA 0.869 5.189 4.320 0.000 0.000 0.286 373 A C -1.256 175.916 177.584 -0.687 0.000 1.203 373 A CA -0.629 51.176 52.037 -0.386 0.000 0.736 373 A CB 1.810 20.449 19.000 -0.602 0.000 1.322 373 A HN 0.914 nan 8.150 nan 0.000 0.424 374 H N 0.641 119.363 119.070 -0.581 0.000 2.529 374 H HA 0.351 4.907 4.556 0.000 0.000 0.348 374 H C -0.973 173.950 175.328 -0.675 0.000 1.079 374 H CA -0.380 55.319 56.048 -0.582 0.000 1.198 374 H CB 1.761 31.170 29.762 -0.589 0.000 1.521 374 H HN 0.938 nan 8.280 nan 0.000 0.514 375 D N 1.379 121.636 120.400 -0.238 0.000 2.376 375 D HA 0.180 4.820 4.640 0.000 0.000 0.268 375 D C 1.449 177.817 176.300 0.113 0.000 1.252 375 D CA -0.337 53.612 54.000 -0.085 0.000 1.041 375 D CB 0.468 41.241 40.800 -0.044 0.000 1.109 375 D HN 0.403 nan 8.370 nan 0.000 0.552 376 A N -0.483 122.426 122.820 0.148 0.000 1.940 376 A HA -0.124 4.197 4.320 0.000 0.000 0.219 376 A C 1.996 179.663 177.584 0.137 0.000 1.176 376 A CA 2.105 54.241 52.037 0.165 0.000 0.631 376 A CB -1.158 17.901 19.000 0.098 0.000 0.814 376 A HN 0.591 nan 8.150 nan 0.000 0.446 377 S N -2.196 113.562 115.700 0.097 0.000 2.631 377 S HA 0.405 4.875 4.470 0.000 0.000 0.217 377 S C 1.327 175.974 174.600 0.078 0.000 0.958 377 S CA 0.924 59.166 58.200 0.070 0.000 0.920 377 S CB -0.135 63.093 63.200 0.045 0.000 0.776 377 S HN 1.885 nan 8.310 nan 0.000 0.517 378 G N 1.478 110.350 108.800 0.120 0.000 2.176 378 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 378 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 378 G C -0.023 174.950 174.900 0.123 0.000 0.979 378 G CA 0.220 45.389 45.100 0.116 0.000 0.641 378 G HN 0.756 nan 8.290 nan 0.000 0.530 379 K N 0.807 121.241 120.400 0.057 0.000 2.401 379 K HA 0.363 4.683 4.320 0.000 0.000 0.278 379 K C 0.880 177.423 176.600 -0.094 0.000 1.018 379 K CA -0.642 55.649 56.287 0.005 0.000 0.981 379 K CB 0.303 32.793 32.500 -0.017 0.000 0.933 379 K HN 0.285 nan 8.250 nan 0.000 0.477 380 R N 3.334 123.735 120.500 -0.166 0.000 2.446 380 R HA 0.071 4.411 4.340 0.000 0.000 0.314 380 R C -1.192 174.854 176.300 -0.424 0.000 1.003 380 R CA -0.175 55.647 56.100 -0.463 0.000 1.018 380 R CB 0.319 30.396 30.300 -0.372 0.000 0.945 380 R HN 0.350 nan 8.270 nan 0.000 0.419 381 V N 6.715 126.334 119.914 -0.492 0.000 2.407 381 V HA 0.230 4.350 4.120 0.000 0.000 0.291 381 V C -0.890 175.045 176.094 -0.265 0.000 1.018 381 V CA -0.822 61.302 62.300 -0.292 0.000 0.842 381 V CB 1.152 32.862 31.823 -0.188 0.000 0.996 381 V HN 0.619 nan 8.190 nan 0.000 0.426 382 Y N 5.751 126.039 120.300 -0.020 0.000 2.335 382 Y HA 0.542 5.092 4.550 0.000 0.000 0.331 382 Y C 0.095 176.047 175.900 0.088 0.000 1.094 382 Y CA -0.188 57.911 58.100 -0.002 0.000 1.253 382 Y CB 0.718 39.141 38.460 -0.062 0.000 1.203 382 Y HN 0.730 nan 8.280 nan 0.000 0.508 383 Y N 0.415 120.776 120.300 0.101 0.000 2.615 383 Y HA 0.780 5.330 4.550 0.000 0.000 0.341 383 Y C -1.953 174.000 175.900 0.089 0.000 1.089 383 Y CA -2.103 56.036 58.100 0.065 0.000 1.049 383 Y CB 0.870 39.342 38.460 0.019 0.000 1.296 383 Y HN 0.395 nan 8.280 nan 0.000 0.470 384 L N 2.417 123.699 121.223 0.098 0.000 2.307 384 L HA 0.714 5.054 4.340 0.000 0.000 0.282 384 L C 0.200 177.243 176.870 0.288 0.000 1.051 384 L CA -0.368 54.515 54.840 0.071 0.000 0.804 384 L CB 1.894 44.023 42.059 0.116 0.000 1.197 384 L HN 1.017 nan 8.230 nan 0.000 0.431 385 T N 2.362 117.054 114.554 0.230 0.000 2.654 385 T HA 0.796 5.146 4.350 0.000 0.000 0.289 385 T C -1.391 173.451 174.700 0.237 0.000 1.062 385 T CA -0.638 61.678 62.100 0.360 0.000 1.041 385 T CB 1.713 70.766 68.868 0.308 0.000 1.417 385 T HN 0.804 nan 8.240 nan 0.000 0.510 386 R N 0.334 120.908 120.500 0.124 0.000 2.728 386 R HA 0.446 4.786 4.340 0.000 0.000 0.274 386 R C -1.602 174.559 176.300 -0.231 0.000 1.030 386 R CA -0.978 55.084 56.100 -0.064 0.000 0.876 386 R CB 0.338 30.562 30.300 -0.126 0.000 1.259 386 R HN 0.525 nan 8.270 nan 0.000 0.468 387 D N 1.955 122.217 120.400 -0.229 0.000 2.412 387 D HA 0.060 4.701 4.640 0.000 0.000 0.257 387 D C -1.353 174.630 176.300 -0.529 0.000 1.217 387 D CA -1.310 52.511 54.000 -0.299 0.000 0.897 387 D CB 1.269 41.965 40.800 -0.173 0.000 1.132 387 D HN 0.331 nan 8.370 nan 0.000 0.493 388 P HA -0.014 nan 4.420 nan 0.000 0.245 388 P C 1.174 178.129 177.300 -0.574 0.000 1.212 388 P CA 0.162 62.578 63.100 -1.140 0.000 0.774 388 P CB 0.284 31.137 31.700 -1.411 0.000 0.999 389 T N 0.035 114.384 114.554 -0.341 0.000 2.607 389 T HA -0.157 4.193 4.350 0.000 0.000 0.267 389 T C 1.755 176.381 174.700 -0.123 0.000 1.049 389 T CA 2.544 64.540 62.100 -0.173 0.000 1.162 389 T CB -1.185 67.629 68.868 -0.091 0.000 0.863 389 T HN 0.214 nan 8.240 nan 0.000 0.424 390 T N 2.230 116.719 114.554 -0.108 0.000 2.708 390 T HA -0.052 4.298 4.350 0.000 0.000 0.266 390 T C -0.533 174.124 174.700 -0.071 0.000 1.037 390 T CA 1.257 63.328 62.100 -0.048 0.000 1.146 390 T CB -1.282 67.602 68.868 0.028 0.000 0.865 390 T HN 0.350 nan 8.240 nan 0.000 0.435 391 P HA 0.016 nan 4.420 nan 0.000 0.216 391 P C 1.449 178.774 177.300 0.041 0.000 1.150 391 P CA 0.879 63.963 63.100 -0.026 0.000 0.837 391 P CB -0.177 31.461 31.700 -0.104 0.000 0.786 392 L N -1.509 119.688 121.223 -0.042 0.000 2.179 392 L HA -0.058 4.282 4.340 0.000 0.000 0.208 392 L C 2.437 179.345 176.870 0.063 0.000 1.096 392 L CA 1.170 56.022 54.840 0.020 0.000 0.779 392 L CB -0.969 41.056 42.059 -0.056 0.000 0.922 392 L HN -0.054 nan 8.230 nan 0.000 0.443 393 A N 0.325 123.169 122.820 0.039 0.000 1.898 393 A HA -0.188 4.132 4.320 0.000 0.000 0.216 393 A C 2.364 180.027 177.584 0.131 0.000 1.181 393 A CA 1.345 53.430 52.037 0.079 0.000 0.620 393 A CB -0.391 18.631 19.000 0.037 0.000 0.819 393 A HN 0.294 nan 8.150 nan 0.000 0.442 394 R N -0.513 120.035 120.500 0.080 0.000 2.092 394 R HA -0.026 4.315 4.340 0.000 0.000 0.231 394 R C 2.413 178.876 176.300 0.270 0.000 1.119 394 R CA 1.094 57.258 56.100 0.108 0.000 0.970 394 R CB -0.431 29.873 30.300 0.007 0.000 0.864 394 R HN 0.501 nan 8.270 nan 0.000 0.440 395 A N 1.150 124.156 122.820 0.310 0.000 1.972 395 A HA -0.098 4.222 4.320 0.000 0.000 0.219 395 A C 2.308 180.146 177.584 0.423 0.000 1.169 395 A CA 1.636 53.978 52.037 0.508 0.000 0.635 395 A CB -0.496 18.833 19.000 0.550 0.000 0.810 395 A HN 0.395 nan 8.150 nan 0.000 0.446 396 A N -1.656 121.323 122.820 0.266 0.000 1.929 396 A HA -0.122 4.198 4.320 0.000 0.000 0.216 396 A C 2.048 179.767 177.584 0.225 0.000 1.176 396 A CA 1.169 53.322 52.037 0.193 0.000 0.628 396 A CB -0.696 18.399 19.000 0.158 0.000 0.816 396 A HN 0.813 nan 8.150 nan 0.000 0.444 397 W N 0.999 122.365 121.300 0.111 0.000 2.388 397 W HA -0.082 4.578 4.660 0.000 0.000 0.294 397 W C 1.359 177.951 176.519 0.123 0.000 1.212 397 W CA 1.726 59.125 57.345 0.090 0.000 1.271 397 W CB -0.120 29.368 29.460 0.047 0.000 1.126 397 W HN 0.529 nan 8.180 nan 0.000 0.535 398 E N -1.010 119.465 120.200 0.459 0.000 2.481 398 E HA -0.072 4.278 4.350 0.000 0.000 0.195 398 E C 1.857 178.647 176.600 0.318 0.000 1.047 398 E CA 0.892 57.533 56.400 0.401 0.000 0.867 398 E CB -0.006 29.980 29.700 0.477 0.000 0.858 398 E HN -0.008 nan 8.360 nan 0.000 0.513 399 T N 0.161 114.881 114.554 0.278 0.000 2.951 399 T HA -0.048 4.303 4.350 0.000 0.000 0.268 399 T C 1.673 176.403 174.700 0.051 0.000 1.073 399 T CA 1.225 63.405 62.100 0.134 0.000 1.134 399 T CB 0.122 69.084 68.868 0.157 0.000 0.884 399 T HN 0.225 nan 8.240 nan 0.000 0.479 400 A N 0.059 122.901 122.820 0.037 0.000 2.287 400 A HA 0.362 4.682 4.320 0.000 0.000 0.214 400 A C 0.793 178.392 177.584 0.026 0.000 1.228 400 A CA -0.182 51.845 52.037 -0.016 0.000 0.939 400 A CB 0.670 19.595 19.000 -0.125 0.000 0.992 400 A HN 0.090 nan 8.150 nan 0.000 0.502 401 R N 1.147 121.696 120.500 0.081 0.000 2.507 401 R HA 0.288 4.628 4.340 0.000 0.000 0.298 401 R C -1.662 174.801 176.300 0.273 0.000 1.087 401 R CA -0.533 55.682 56.100 0.191 0.000 0.917 401 R CB 0.580 30.988 30.300 0.179 0.000 1.173 401 R HN 0.412 nan 8.270 nan 0.000 0.472 402 H N 0.769 119.932 119.070 0.155 0.000 3.070 402 H HA 0.033 4.589 4.556 0.000 0.000 0.313 402 H C 0.556 175.969 175.328 0.143 0.000 0.997 402 H CA 1.150 57.292 56.048 0.157 0.000 1.438 402 H CB 0.576 30.407 29.762 0.115 0.000 1.455 402 H HN 0.300 nan 8.280 nan 0.000 0.575 403 T N 4.270 118.945 114.554 0.202 0.000 2.863 403 T HA 0.222 4.572 4.350 0.000 0.000 0.285 403 T C -1.368 173.352 174.700 0.032 0.000 1.009 403 T CA -2.207 59.958 62.100 0.107 0.000 0.989 403 T CB 0.973 69.885 68.868 0.074 0.000 1.004 403 T HN 0.373 nan 8.240 nan 0.000 0.455 404 P HA -0.092 nan 4.420 nan 0.000 0.216 404 P C 0.534 177.711 177.300 -0.206 0.000 1.167 404 P CA 1.330 64.325 63.100 -0.175 0.000 0.914 404 P CB -0.436 31.030 31.700 -0.390 0.000 0.793 405 V N -1.803 117.978 119.914 -0.221 0.000 2.328 405 V HA 0.389 4.509 4.120 0.000 0.000 0.278 405 V C -0.146 175.854 176.094 -0.157 0.000 1.021 405 V CA -1.175 61.019 62.300 -0.177 0.000 0.838 405 V CB 0.587 32.305 31.823 -0.175 0.000 0.999 405 V HN -0.036 nan 8.190 nan 0.000 0.447 406 N N 4.194 122.761 118.700 -0.221 0.000 2.399 406 N HA 0.040 4.780 4.740 0.000 0.000 0.259 406 N C 1.431 176.653 175.510 -0.480 0.000 1.160 406 N CA 0.661 53.492 53.050 -0.366 0.000 0.946 406 N CB 1.801 39.905 38.487 -0.639 0.000 1.156 406 N HN 0.985 nan 8.380 nan 0.000 0.489 407 S N 2.801 118.359 115.700 -0.237 0.000 2.453 407 S HA -0.076 4.394 4.470 0.000 0.000 0.231 407 S C 1.752 176.291 174.600 -0.102 0.000 1.005 407 S CA -0.082 58.036 58.200 -0.136 0.000 0.949 407 S CB -0.295 62.885 63.200 -0.034 0.000 0.774 407 S HN 0.793 nan 8.310 nan 0.000 0.510 408 W N 1.166 122.380 121.300 -0.144 0.000 2.363 408 W HA -0.002 4.658 4.660 0.000 0.000 0.296 408 W C 1.665 178.105 176.519 -0.132 0.000 1.212 408 W CA 0.476 57.705 57.345 -0.194 0.000 1.260 408 W CB -1.065 27.970 29.460 -0.708 0.000 1.131 408 W HN 0.391 nan 8.180 nan 0.000 0.530 409 L N 2.850 123.487 121.223 -0.977 0.000 2.056 409 L HA 0.164 4.504 4.340 0.000 0.000 0.207 409 L C 2.676 179.378 176.870 -0.280 0.000 1.078 409 L CA 2.868 57.229 54.840 -0.798 0.000 0.749 409 L CB -1.306 39.994 42.059 -1.264 0.000 0.901 409 L HN 0.029 nan 8.230 nan 0.000 0.433 410 G N -0.494 108.150 108.800 -0.261 0.000 2.442 410 G HA2 -0.310 3.651 3.960 0.000 0.000 0.219 410 G HA3 -0.310 3.651 3.960 0.000 0.000 0.219 410 G C 1.439 176.353 174.900 0.024 0.000 1.141 410 G CA 0.911 45.946 45.100 -0.109 0.000 0.763 410 G HN 0.459 nan 8.290 nan 0.000 0.554 411 N N 0.732 119.506 118.700 0.123 0.000 2.080 411 N HA -0.034 4.706 4.740 0.000 0.000 0.189 411 N C 2.293 177.951 175.510 0.246 0.000 1.036 411 N CA 0.863 54.114 53.050 0.335 0.000 0.846 411 N CB -0.341 38.425 38.487 0.464 0.000 1.015 411 N HN 0.314 nan 8.380 nan 0.000 0.423 412 I N 1.274 121.959 120.570 0.192 0.000 2.248 412 I HA -0.248 3.922 4.170 0.000 0.000 0.248 412 I C 2.083 178.258 176.117 0.097 0.000 1.107 412 I CA 0.924 62.313 61.300 0.148 0.000 1.373 412 I CB -0.164 37.998 38.000 0.270 0.000 1.055 412 I HN 0.093 nan 8.210 nan 0.000 0.418 413 I N -0.230 120.401 120.570 0.102 0.000 2.233 413 I HA -0.267 3.903 4.170 0.000 0.000 0.243 413 I C 2.358 178.586 176.117 0.185 0.000 1.093 413 I CA 1.220 62.603 61.300 0.138 0.000 1.380 413 I CB -0.153 37.916 38.000 0.114 0.000 1.067 413 I HN 0.215 nan 8.210 nan 0.000 0.413 414 M N -0.958 118.676 119.600 0.058 0.000 2.476 414 M HA -0.043 4.437 4.480 0.000 0.000 0.262 414 M C 0.899 177.065 176.300 -0.223 0.000 1.111 414 M CA 1.412 56.665 55.300 -0.077 0.000 1.127 414 M CB -0.529 31.905 32.600 -0.277 0.000 1.376 414 M HN 0.181 nan 8.290 nan 0.000 0.465 415 Y N -0.533 119.759 120.300 -0.012 0.000 2.696 415 Y HA 0.481 5.031 4.550 0.000 0.000 0.260 415 Y C 1.870 177.496 175.900 -0.456 0.000 1.165 415 Y CA -0.342 57.628 58.100 -0.217 0.000 1.189 415 Y CB -0.798 37.466 38.460 -0.326 0.000 1.180 415 Y HN 0.153 nan 8.280 nan 0.000 0.538 416 A N 1.128 123.727 122.820 -0.369 0.000 1.927 416 A HA -0.190 4.130 4.320 0.000 0.000 0.220 416 A C -0.372 176.900 177.584 -0.520 0.000 1.185 416 A CA 1.829 53.595 52.037 -0.450 0.000 0.639 416 A CB -1.482 17.225 19.000 -0.489 0.000 0.820 416 A HN 0.265 nan 8.150 nan 0.000 0.451 417 P HA 0.024 nan 4.420 nan 0.000 0.237 417 P C 0.565 177.556 177.300 -0.515 0.000 1.178 417 P CA 1.216 64.021 63.100 -0.493 0.000 0.766 417 P CB -0.472 30.982 31.700 -0.410 0.000 0.876 418 T N -2.926 111.316 114.554 -0.520 0.000 2.904 418 T HA 0.178 4.528 4.350 0.000 0.000 0.290 418 T C 1.084 175.323 174.700 -0.769 0.000 1.018 418 T CA -0.745 60.975 62.100 -0.632 0.000 1.075 418 T CB 0.744 69.094 68.868 -0.864 0.000 0.986 418 T HN -0.178 nan 8.240 nan 0.000 0.523 419 L N 1.909 122.586 121.223 -0.910 0.000 2.012 419 L HA 0.007 4.348 4.340 0.000 0.000 0.210 419 L C 2.345 178.886 176.870 -0.549 0.000 1.073 419 L CA 1.727 56.044 54.840 -0.871 0.000 0.748 419 L CB -1.015 40.456 42.059 -0.980 0.000 0.891 419 L HN 0.919 nan 8.230 nan 0.000 0.431 420 W N -0.850 120.224 121.300 -0.376 0.000 2.443 420 W HA 0.114 4.774 4.660 0.000 0.000 0.296 420 W C 2.064 178.428 176.519 -0.259 0.000 1.202 420 W CA 0.706 57.864 57.345 -0.311 0.000 1.312 420 W CB -1.418 27.896 29.460 -0.243 0.000 1.120 420 W HN 0.302 nan 8.180 nan 0.000 0.536 421 A N 1.928 124.319 122.820 -0.715 0.000 1.902 421 A HA -0.171 4.149 4.320 0.000 0.000 0.217 421 A C 2.248 179.680 177.584 -0.253 0.000 1.181 421 A CA 2.054 53.821 52.037 -0.450 0.000 0.623 421 A CB -0.837 17.749 19.000 -0.691 0.000 0.818 421 A HN 0.311 nan 8.150 nan 0.000 0.443 422 R N -1.187 119.076 120.500 -0.396 0.000 2.062 422 R HA 0.045 4.385 4.340 0.000 0.000 0.231 422 R C 2.297 178.391 176.300 -0.343 0.000 1.136 422 R CA 1.761 57.642 56.100 -0.364 0.000 0.948 422 R CB -0.317 29.640 30.300 -0.571 0.000 0.845 422 R HN 0.513 nan 8.270 nan 0.000 0.430 423 M N -0.393 118.850 119.600 -0.596 0.000 2.388 423 M HA 0.005 4.485 4.480 0.000 0.000 0.265 423 M C 1.796 177.901 176.300 -0.326 0.000 1.088 423 M CA 1.331 56.278 55.300 -0.589 0.000 1.134 423 M CB 0.204 32.352 32.600 -0.755 0.000 1.384 423 M HN 0.146 nan 8.290 nan 0.000 0.447 424 I N -0.849 119.416 120.570 -0.508 0.000 3.196 424 I HA -0.088 4.083 4.170 0.000 0.000 0.248 424 I C 2.070 178.003 176.117 -0.306 0.000 1.105 424 I CA 0.286 61.039 61.300 -0.911 0.000 1.482 424 I CB -0.214 37.228 38.000 -0.931 0.000 1.400 424 I HN 0.106 nan 8.210 nan 0.000 0.464 425 L N 0.430 121.655 121.223 0.004 0.000 1.994 425 L HA -0.212 4.129 4.340 0.000 0.000 0.208 425 L C 2.728 179.885 176.870 0.478 0.000 1.071 425 L CA 1.700 56.737 54.840 0.329 0.000 0.745 425 L CB -0.425 41.867 42.059 0.388 0.000 0.892 425 L HN 0.284 nan 8.230 nan 0.000 0.431 426 M N -0.942 118.893 119.600 0.393 0.000 2.065 426 M HA -0.209 4.271 4.480 0.000 0.000 0.259 426 M C 2.325 179.085 176.300 0.768 0.000 1.069 426 M CA 2.212 57.837 55.300 0.541 0.000 1.110 426 M CB -0.848 31.893 32.600 0.234 0.000 1.328 426 M HN 0.265 nan 8.290 nan 0.000 0.405 427 T N -1.189 113.810 114.554 0.741 0.000 2.652 427 T HA -0.237 4.113 4.350 0.000 0.000 0.267 427 T C 1.676 176.671 174.700 0.491 0.000 1.039 427 T CA 2.030 64.550 62.100 0.700 0.000 1.153 427 T CB -0.607 68.698 68.868 0.729 0.000 0.863 427 T HN 0.449 nan 8.240 nan 0.000 0.428 428 H N 0.412 119.668 119.070 0.310 0.000 2.290 428 H HA -0.042 4.514 4.556 0.000 0.000 0.298 428 H C 1.807 177.025 175.328 -0.184 0.000 1.087 428 H CA 1.702 57.794 56.048 0.074 0.000 1.291 428 H CB -0.537 29.147 29.762 -0.129 0.000 1.369 428 H HN 0.376 nan 8.280 nan 0.000 0.492 429 F N -1.272 118.615 119.950 -0.105 0.000 2.234 429 F HA 0.008 4.535 4.527 0.000 0.000 0.296 429 F C 2.080 177.720 175.800 -0.267 0.000 1.089 429 F CA 0.505 58.207 58.000 -0.497 0.000 1.343 429 F CB -0.555 37.720 39.000 -1.209 0.000 1.040 429 F HN 0.124 nan 8.300 nan 0.000 0.498 430 F N -0.384 119.671 119.950 0.176 0.000 2.269 430 F HA -0.204 4.323 4.527 0.000 0.000 0.301 430 F C 2.725 178.566 175.800 0.068 0.000 1.082 430 F CA 1.491 59.611 58.000 0.200 0.000 1.360 430 F CB -0.719 38.514 39.000 0.389 0.000 1.041 430 F HN -0.058 nan 8.300 nan 0.000 0.512 431 S N 0.453 116.242 115.700 0.148 0.000 2.355 431 S HA -0.171 4.300 4.470 0.000 0.000 0.222 431 S C 2.167 176.729 174.600 -0.064 0.000 1.031 431 S CA 1.322 59.532 58.200 0.016 0.000 0.993 431 S CB -0.484 62.711 63.200 -0.009 0.000 0.859 431 S HN 0.334 nan 8.310 nan 0.000 0.453 432 I N 1.251 121.712 120.570 -0.183 0.000 2.151 432 I HA -0.209 3.961 4.170 0.000 0.000 0.243 432 I C 2.188 178.255 176.117 -0.082 0.000 1.080 432 I CA 1.366 62.544 61.300 -0.203 0.000 1.339 432 I CB -0.318 37.465 38.000 -0.361 0.000 1.039 432 I HN 0.340 nan 8.210 nan 0.000 0.409 433 L N -0.222 120.964 121.223 -0.062 0.000 2.217 433 L HA -0.151 4.189 4.340 0.000 0.000 0.211 433 L C 2.405 179.289 176.870 0.023 0.000 1.107 433 L CA 0.758 55.586 54.840 -0.019 0.000 0.783 433 L CB -0.285 41.724 42.059 -0.083 0.000 0.919 433 L HN 0.268 nan 8.230 nan 0.000 0.442 434 L N -0.388 120.859 121.223 0.040 0.000 2.072 434 L HA -0.135 4.205 4.340 0.000 0.000 0.205 434 L C 2.836 179.720 176.870 0.024 0.000 1.079 434 L CA 1.125 55.995 54.840 0.051 0.000 0.752 434 L CB -0.597 41.495 42.059 0.056 0.000 0.906 434 L HN 0.210 nan 8.230 nan 0.000 0.436 435 A N -1.019 121.803 122.820 0.004 0.000 2.019 435 A HA -0.185 4.135 4.320 0.000 0.000 0.219 435 A C 2.124 179.714 177.584 0.010 0.000 1.164 435 A CA 1.330 53.365 52.037 -0.002 0.000 0.644 435 A CB -0.186 18.801 19.000 -0.022 0.000 0.805 435 A HN 0.403 nan 8.150 nan 0.000 0.449 436 Q N -1.193 118.618 119.800 0.019 0.000 2.352 436 Q HA 0.089 4.429 4.340 0.000 0.000 0.212 436 Q C -0.356 175.669 176.000 0.041 0.000 0.888 436 Q CA 0.438 56.262 55.803 0.036 0.000 0.934 436 Q CB 0.244 29.015 28.738 0.055 0.000 1.093 436 Q HN 0.765 nan 8.270 nan 0.000 0.523 437 E N 0.611 120.835 120.200 0.040 0.000 2.416 437 E HA -0.232 4.118 4.350 0.000 0.000 0.249 437 E C -0.489 176.143 176.600 0.054 0.000 1.124 437 E CA 0.305 56.732 56.400 0.046 0.000 0.732 437 E CB -1.283 28.440 29.700 0.039 0.000 1.286 437 E HN 0.437 nan 8.360 nan 0.000 0.394 438 Q N -0.170 119.666 119.800 0.059 0.000 2.263 438 Q HA 0.268 4.608 4.340 0.000 0.000 0.337 438 Q C 1.450 177.489 176.000 0.066 0.000 0.906 438 Q CA -0.227 55.617 55.803 0.068 0.000 1.124 438 Q CB 0.498 29.287 28.738 0.086 0.000 1.255 438 Q HN 0.330 nan 8.270 nan 0.000 0.435 439 L N -0.438 120.825 121.223 0.067 0.000 2.270 439 L HA -0.047 4.293 4.340 0.000 0.000 0.210 439 L C 1.572 178.496 176.870 0.090 0.000 1.104 439 L CA 1.061 55.947 54.840 0.077 0.000 0.804 439 L CB 0.288 42.419 42.059 0.121 0.000 0.937 439 L HN 0.271 nan 8.230 nan 0.000 0.450 440 E N -0.133 120.115 120.200 0.082 0.000 2.489 440 E HA -0.017 4.333 4.350 0.000 0.000 0.193 440 E C 0.504 177.147 176.600 0.072 0.000 1.057 440 E CA -0.007 56.439 56.400 0.077 0.000 0.866 440 E CB 0.351 30.091 29.700 0.067 0.000 0.916 440 E HN 0.055 nan 8.360 nan 0.000 0.500 441 K N 1.041 121.485 120.400 0.074 0.000 2.312 441 K HA 0.326 4.646 4.320 0.000 0.000 0.287 441 K C -0.734 175.913 176.600 0.080 0.000 1.062 441 K CA -0.340 55.992 56.287 0.076 0.000 0.934 441 K CB 0.789 33.338 32.500 0.082 0.000 1.027 441 K HN -0.006 nan 8.250 nan 0.000 0.478 442 A N 5.688 128.554 122.820 0.077 0.000 2.492 442 A HA 0.248 4.568 4.320 0.000 0.000 0.254 442 A C -0.371 177.259 177.584 0.076 0.000 1.091 442 A CA -0.140 51.944 52.037 0.078 0.000 0.768 442 A CB 0.039 19.089 19.000 0.083 0.000 1.028 442 A HN 0.770 nan 8.150 nan 0.000 0.498 443 L N 2.484 123.738 121.223 0.052 0.000 2.334 443 L HA 0.402 4.743 4.340 0.000 0.000 0.273 443 L C -0.735 176.134 176.870 -0.002 0.000 1.013 443 L CA -0.986 53.866 54.840 0.020 0.000 0.816 443 L CB 1.924 43.961 42.059 -0.036 0.000 1.278 443 L HN 0.603 nan 8.230 nan 0.000 0.431 444 D N 1.255 121.662 120.400 0.011 0.000 2.175 444 D HA 0.499 5.139 4.640 0.000 0.000 0.248 444 D C -0.437 175.815 176.300 -0.080 0.000 1.047 444 D CA -0.140 53.882 54.000 0.037 0.000 0.883 444 D CB 1.844 42.751 40.800 0.178 0.000 1.180 444 D HN 0.582 nan 8.370 nan 0.000 0.438 445 C N 0.125 119.381 119.300 -0.074 0.000 3.318 445 C HA 0.673 5.133 4.460 0.000 0.000 0.329 445 C C -0.913 174.043 174.990 -0.057 0.000 1.449 445 C CA -0.833 58.107 59.018 -0.131 0.000 1.397 445 C CB 1.355 28.966 27.740 -0.215 0.000 1.810 445 C HN 0.503 nan 8.230 nan 0.000 0.449 446 Q N 0.594 120.355 119.800 -0.066 0.000 2.341 446 Q HA 0.703 5.043 4.340 0.000 0.000 0.268 446 Q C -1.381 174.604 176.000 -0.025 0.000 1.013 446 Q CA -0.140 55.654 55.803 -0.015 0.000 0.798 446 Q CB 1.792 30.520 28.738 -0.017 0.000 1.253 446 Q HN 0.698 nan 8.270 nan 0.000 0.457 447 I N 3.287 123.856 120.570 -0.001 0.000 2.410 447 I HA 0.183 4.353 4.170 0.000 0.000 0.286 447 I C -0.827 175.314 176.117 0.041 0.000 1.009 447 I CA -0.699 60.510 61.300 -0.152 0.000 1.111 447 I CB 1.045 38.682 38.000 -0.605 0.000 1.262 447 I HN 0.690 nan 8.210 nan 0.000 0.443 448 Y N 5.074 125.407 120.300 0.054 0.000 4.079 448 Y HA -0.281 4.269 4.550 0.000 0.000 0.223 448 Y C 1.463 177.280 175.900 -0.139 0.000 1.155 448 Y CA 1.110 59.185 58.100 -0.041 0.000 1.805 448 Y CB -2.023 36.407 38.460 -0.049 0.000 1.571 448 Y HN 0.961 nan 8.280 nan 0.000 0.654 449 G N -2.111 106.756 108.800 0.111 0.000 2.317 449 G HA2 -0.016 3.944 3.960 0.000 0.000 0.227 449 G HA3 -0.016 3.944 3.960 0.000 0.000 0.227 449 G C 0.513 175.441 174.900 0.047 0.000 1.042 449 G CA 0.083 45.217 45.100 0.057 0.000 0.623 449 G HN 1.528 nan 8.290 nan 0.000 0.509 450 A N 0.011 122.872 122.820 0.069 0.000 2.388 450 A HA 0.554 4.874 4.320 0.000 0.000 0.257 450 A C 0.816 178.236 177.584 -0.272 0.000 1.095 450 A CA 0.671 52.592 52.037 -0.194 0.000 0.791 450 A CB 0.515 19.300 19.000 -0.358 0.000 1.029 450 A HN 1.617 nan 8.150 nan 0.000 0.489 451 C N 3.498 122.592 119.300 -0.343 0.000 2.415 451 C HA 0.665 5.125 4.460 0.000 0.000 0.369 451 C C -0.709 173.970 174.990 -0.518 0.000 1.279 451 C CA -0.474 58.434 59.018 -0.183 0.000 1.886 451 C CB -1.657 26.166 27.740 0.138 0.000 2.468 451 C HN 0.652 nan 8.230 nan 0.000 0.553 452 Y N 3.083 123.216 120.300 -0.278 0.000 2.409 452 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 452 Y C 0.652 176.436 175.900 -0.193 0.000 1.033 452 Y CA -0.254 57.618 58.100 -0.379 0.000 1.094 452 Y CB 1.723 39.850 38.460 -0.555 0.000 1.210 452 Y HN 0.573 nan 8.280 nan 0.000 0.456 453 S N 4.274 119.954 115.700 -0.032 0.000 2.423 453 S HA 0.544 5.015 4.470 0.000 0.000 0.317 453 S C -0.858 173.800 174.600 0.096 0.000 1.065 453 S CA -0.537 57.709 58.200 0.077 0.000 1.111 453 S CB -0.483 62.796 63.200 0.132 0.000 0.968 453 S HN 0.349 nan 8.310 nan 0.000 0.474 454 I N 3.610 124.231 120.570 0.084 0.000 2.493 454 I HA 0.430 4.600 4.170 0.000 0.000 0.298 454 I C 0.298 176.463 176.117 0.080 0.000 0.998 454 I CA -0.834 60.526 61.300 0.101 0.000 1.137 454 I CB 1.725 39.776 38.000 0.084 0.000 1.310 454 I HN 0.552 nan 8.210 nan 0.000 0.445 455 E N 6.432 126.689 120.200 0.095 0.000 2.134 455 E HA 0.262 4.612 4.350 0.000 0.000 0.278 455 E C -1.767 174.902 176.600 0.115 0.000 0.959 455 E CA -1.527 54.928 56.400 0.093 0.000 0.783 455 E CB 1.476 31.230 29.700 0.090 0.000 1.095 455 E HN 0.289 nan 8.360 nan 0.000 0.399 456 P HA -0.198 nan 4.420 nan 0.000 0.218 456 P C 0.885 178.371 177.300 0.311 0.000 1.146 456 P CA 1.208 64.405 63.100 0.162 0.000 0.820 456 P CB 0.216 31.923 31.700 0.013 0.000 0.778 457 L N -1.219 120.146 121.223 0.237 0.000 2.395 457 L HA -0.052 4.288 4.340 0.000 0.000 0.218 457 L C 1.340 178.310 176.870 0.167 0.000 1.130 457 L CA 0.987 55.970 54.840 0.237 0.000 0.826 457 L CB -0.563 41.599 42.059 0.172 0.000 0.941 457 L HN -0.091 nan 8.230 nan 0.000 0.451 458 D N -0.254 120.230 120.400 0.140 0.000 2.340 458 D HA 0.012 4.652 4.640 0.000 0.000 0.220 458 D C 2.220 178.575 176.300 0.092 0.000 1.039 458 D CA 0.329 54.381 54.000 0.086 0.000 0.866 458 D CB 0.338 41.177 40.800 0.065 0.000 0.913 458 D HN 0.272 nan 8.370 nan 0.000 0.523 459 L N 0.940 122.263 121.223 0.167 0.000 2.012 459 L HA -0.141 4.199 4.340 0.000 0.000 0.210 459 L C -0.482 176.477 176.870 0.148 0.000 1.073 459 L CA 1.529 56.481 54.840 0.187 0.000 0.748 459 L CB -1.337 40.910 42.059 0.313 0.000 0.891 459 L HN 0.048 nan 8.230 nan 0.000 0.431 460 P HA -0.164 nan 4.420 nan 0.000 0.217 460 P C 1.307 178.625 177.300 0.031 0.000 1.150 460 P CA 1.104 64.241 63.100 0.062 0.000 0.832 460 P CB 0.073 31.643 31.700 -0.217 0.000 0.787 461 Q N -0.670 119.107 119.800 -0.038 0.000 2.084 461 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 461 Q C 2.167 178.130 176.000 -0.061 0.000 0.978 461 Q CA 1.329 57.094 55.803 -0.064 0.000 0.844 461 Q CB -0.976 27.720 28.738 -0.071 0.000 0.898 461 Q HN 0.260 nan 8.270 nan 0.000 0.426 462 I N -0.151 120.389 120.570 -0.050 0.000 2.179 462 I HA -0.265 3.906 4.170 0.000 0.000 0.242 462 I C 1.970 178.067 176.117 -0.033 0.000 1.088 462 I CA 1.116 62.350 61.300 -0.110 0.000 1.357 462 I CB -0.272 37.684 38.000 -0.072 0.000 1.051 462 I HN 0.177 nan 8.210 nan 0.000 0.409 463 I N 0.482 121.099 120.570 0.079 0.000 2.226 463 I HA -0.302 3.868 4.170 0.000 0.000 0.245 463 I C 2.653 178.787 176.117 0.029 0.000 1.100 463 I CA 1.461 62.836 61.300 0.125 0.000 1.374 463 I CB -0.426 37.626 38.000 0.086 0.000 1.057 463 I HN 0.292 nan 8.210 nan 0.000 0.413 464 E N 0.969 121.211 120.200 0.070 0.000 2.118 464 E HA -0.247 4.103 4.350 0.000 0.000 0.195 464 E C 2.303 178.885 176.600 -0.031 0.000 0.992 464 E CA 1.099 57.526 56.400 0.046 0.000 0.804 464 E CB 0.128 29.883 29.700 0.093 0.000 0.741 464 E HN 0.305 nan 8.360 nan 0.000 0.458 465 R N -0.154 120.304 120.500 -0.070 0.000 2.153 465 R HA -0.013 4.327 4.340 0.000 0.000 0.218 465 R C 2.263 178.474 176.300 -0.147 0.000 1.072 465 R CA 0.667 56.699 56.100 -0.113 0.000 0.990 465 R CB -0.076 30.125 30.300 -0.165 0.000 0.889 465 R HN 0.337 nan 8.270 nan 0.000 0.452 466 L N -1.397 119.701 121.223 -0.207 0.000 2.556 466 L HA 0.154 4.494 4.340 0.000 0.000 0.226 466 L C 1.469 177.992 176.870 -0.579 0.000 1.089 466 L CA 0.395 55.000 54.840 -0.391 0.000 0.864 466 L CB -0.067 41.717 42.059 -0.458 0.000 1.067 466 L HN 0.138 nan 8.230 nan 0.000 0.477 467 H N -0.129 118.861 119.070 -0.133 0.000 3.400 467 H HA 0.353 4.909 4.556 0.000 0.000 0.251 467 H C 0.934 176.177 175.328 -0.141 0.000 1.040 467 H CA 0.733 56.692 56.048 -0.148 0.000 1.175 467 H CB 1.361 31.002 29.762 -0.203 0.000 1.487 467 H HN 0.224 nan 8.280 nan 0.000 0.505 468 G N 1.160 109.940 108.800 -0.032 0.000 2.746 468 G HA2 -0.219 3.741 3.960 0.000 0.000 0.685 468 G HA3 -0.219 3.741 3.960 0.000 0.000 0.685 468 G C 0.599 175.461 174.900 -0.064 0.000 1.350 468 G CA -0.159 44.922 45.100 -0.031 0.000 0.837 468 G HN 0.189 nan 8.290 nan 0.000 0.564 469 L N 0.848 122.094 121.223 0.037 0.000 2.353 469 L HA -0.076 4.264 4.340 0.000 0.000 0.220 469 L C 3.130 180.043 176.870 0.073 0.000 1.133 469 L CA 1.844 56.785 54.840 0.168 0.000 0.798 469 L CB -0.452 41.750 42.059 0.239 0.000 0.922 469 L HN 0.837 nan 8.230 nan 0.000 0.445 470 S N 0.595 116.282 115.700 -0.022 0.000 2.380 470 S HA -0.304 4.167 4.470 0.000 0.000 0.229 470 S C 2.134 176.638 174.600 -0.159 0.000 1.043 470 S CA 1.453 59.615 58.200 -0.064 0.000 1.038 470 S CB -0.162 62.996 63.200 -0.071 0.000 0.872 470 S HN 0.480 nan 8.310 nan 0.000 0.456 471 A N -0.433 122.189 122.820 -0.331 0.000 2.186 471 A HA 0.101 4.422 4.320 0.000 0.000 0.219 471 A C 1.509 178.817 177.584 -0.460 0.000 1.159 471 A CA 1.222 52.961 52.037 -0.496 0.000 0.680 471 A CB -0.742 17.848 19.000 -0.682 0.000 0.787 471 A HN 0.670 nan 8.150 nan 0.000 0.467 472 F N -1.137 118.813 119.950 0.001 0.000 2.731 472 F HA 0.162 4.689 4.527 0.000 0.000 0.298 472 F C 1.964 177.805 175.800 0.067 0.000 1.106 472 F CA 0.646 58.679 58.000 0.054 0.000 1.329 472 F CB 0.098 39.174 39.000 0.127 0.000 1.100 472 F HN 0.067 nan 8.300 nan 0.000 0.592 473 S N -0.253 115.544 115.700 0.162 0.000 2.523 473 S HA 0.281 4.751 4.470 0.000 0.000 0.217 473 S C 0.600 175.248 174.600 0.081 0.000 0.996 473 S CA -0.235 58.049 58.200 0.140 0.000 0.921 473 S CB 0.127 63.399 63.200 0.119 0.000 0.829 473 S HN 0.032 nan 8.310 nan 0.000 0.495 474 L N 3.882 125.070 121.223 -0.057 0.000 2.513 474 L HA 0.219 4.559 4.340 0.000 0.000 0.272 474 L C 0.491 177.188 176.870 -0.289 0.000 1.187 474 L CA 0.277 54.947 54.840 -0.282 0.000 0.895 474 L CB -0.116 41.690 42.059 -0.421 0.000 1.147 474 L HN 0.513 nan 8.230 nan 0.000 0.483 475 H N -0.913 117.903 119.070 -0.423 0.000 2.959 475 H HA 0.431 4.987 4.556 0.000 0.000 0.296 475 H C -0.032 175.057 175.328 -0.399 0.000 1.421 475 H CA -0.964 54.872 56.048 -0.354 0.000 1.206 475 H CB 0.978 30.686 29.762 -0.090 0.000 1.891 475 H HN 0.363 nan 8.280 nan 0.000 0.573 476 S N -0.515 115.185 115.700 -0.001 0.000 3.524 476 S HA -0.236 4.235 4.470 0.000 0.000 0.377 476 S C -0.693 173.892 174.600 -0.026 0.000 0.949 476 S CA 0.478 58.699 58.200 0.035 0.000 1.264 476 S CB -2.486 60.733 63.200 0.032 0.000 0.918 476 S HN 0.499 nan 8.310 nan 0.000 0.517 477 Y N 1.780 122.126 120.300 0.077 0.000 2.426 477 Y HA 0.261 4.811 4.550 0.000 0.000 0.344 477 Y C 1.430 177.390 175.900 0.100 0.000 1.256 477 Y CA 0.302 58.452 58.100 0.083 0.000 1.451 477 Y CB 0.351 38.849 38.460 0.063 0.000 1.342 477 Y HN 0.519 nan 8.280 nan 0.000 0.600 478 S N 1.665 117.535 115.700 0.282 0.000 2.562 478 S HA 0.095 4.565 4.470 0.000 0.000 0.281 478 S C -2.034 172.656 174.600 0.150 0.000 1.333 478 S CA -1.087 57.217 58.200 0.174 0.000 1.052 478 S CB 1.167 64.447 63.200 0.133 0.000 0.884 478 S HN 0.443 nan 8.310 nan 0.000 0.506 479 P HA 0.008 nan 4.420 nan 0.000 0.216 479 P C 1.764 179.107 177.300 0.071 0.000 1.150 479 P CA 1.574 64.725 63.100 0.085 0.000 0.837 479 P CB -0.424 31.316 31.700 0.066 0.000 0.786 480 G N -0.006 108.832 108.800 0.063 0.000 2.440 480 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 480 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 480 G C 1.677 176.606 174.900 0.050 0.000 1.154 480 G CA 0.966 46.094 45.100 0.046 0.000 0.767 480 G HN 0.267 nan 8.290 nan 0.000 0.552 481 E N 0.655 120.902 120.200 0.078 0.000 2.046 481 E HA -0.018 4.332 4.350 0.000 0.000 0.190 481 E C 2.446 179.089 176.600 0.071 0.000 0.982 481 E CA 0.667 57.122 56.400 0.092 0.000 0.800 481 E CB -0.417 29.385 29.700 0.170 0.000 0.756 481 E HN 0.481 nan 8.360 nan 0.000 0.449 482 I N 0.894 121.515 120.570 0.086 0.000 2.163 482 I HA -0.323 3.847 4.170 0.000 0.000 0.243 482 I C 1.973 178.115 176.117 0.041 0.000 1.085 482 I CA 1.165 62.502 61.300 0.063 0.000 1.347 482 I CB -0.487 37.568 38.000 0.093 0.000 1.044 482 I HN 0.179 nan 8.210 nan 0.000 0.408 483 N N 0.880 119.605 118.700 0.042 0.000 2.025 483 N HA -0.239 4.501 4.740 0.000 0.000 0.194 483 N C 1.907 177.424 175.510 0.012 0.000 1.044 483 N CA 1.410 54.477 53.050 0.028 0.000 0.851 483 N CB -0.603 37.900 38.487 0.028 0.000 1.036 483 N HN 0.285 nan 8.380 nan 0.000 0.422 484 R N 0.872 121.375 120.500 0.005 0.000 2.119 484 R HA -0.123 4.217 4.340 0.000 0.000 0.246 484 R C 2.028 178.301 176.300 -0.044 0.000 1.146 484 R CA 1.309 57.397 56.100 -0.020 0.000 0.962 484 R CB -0.243 30.042 30.300 -0.025 0.000 0.863 484 R HN 0.031 nan 8.270 nan 0.000 0.442 485 V N 0.524 120.421 119.914 -0.029 0.000 2.261 485 V HA -0.231 3.889 4.120 0.000 0.000 0.246 485 V C 2.440 178.518 176.094 -0.027 0.000 1.047 485 V CA 1.969 64.243 62.300 -0.042 0.000 1.015 485 V CB -0.835 30.986 31.823 -0.003 0.000 0.642 485 V HN 0.575 nan 8.190 nan 0.000 0.446 486 A N -0.681 122.138 122.820 -0.001 0.000 1.940 486 A HA -0.269 4.051 4.320 0.000 0.000 0.219 486 A C 2.557 180.147 177.584 0.009 0.000 1.176 486 A CA 2.410 54.456 52.037 0.015 0.000 0.631 486 A CB -0.777 18.239 19.000 0.027 0.000 0.814 486 A HN 0.502 nan 8.150 nan 0.000 0.446 487 S N -1.314 114.385 115.700 -0.001 0.000 2.368 487 S HA -0.190 4.280 4.470 0.000 0.000 0.224 487 S C 2.112 176.706 174.600 -0.010 0.000 1.029 487 S CA 1.515 59.714 58.200 -0.001 0.000 0.988 487 S CB -0.915 62.282 63.200 -0.005 0.000 0.838 487 S HN 0.829 nan 8.310 nan 0.000 0.462 488 C N 1.578 120.856 119.300 -0.037 0.000 2.429 488 C HA 0.092 4.552 4.460 0.000 0.000 0.277 488 C C 2.459 177.427 174.990 -0.037 0.000 1.262 488 C CA 0.753 59.737 59.018 -0.056 0.000 1.733 488 C CB -1.704 25.961 27.740 -0.124 0.000 2.010 488 C HN 0.672 nan 8.230 nan 0.000 0.483 489 L N 0.164 121.371 121.223 -0.026 0.000 2.156 489 L HA -0.040 4.300 4.340 0.000 0.000 0.208 489 L C 2.991 179.859 176.870 -0.004 0.000 1.095 489 L CA 1.364 56.199 54.840 -0.007 0.000 0.770 489 L CB -0.924 41.152 42.059 0.029 0.000 0.914 489 L HN 0.382 nan 8.230 nan 0.000 0.439 490 R N 0.940 121.450 120.500 0.017 0.000 2.062 490 R HA -0.196 4.144 4.340 0.000 0.000 0.231 490 R C 2.448 178.799 176.300 0.085 0.000 1.136 490 R CA 1.706 57.833 56.100 0.044 0.000 0.948 490 R CB -0.071 30.256 30.300 0.045 0.000 0.845 490 R HN 0.194 nan 8.270 nan 0.000 0.430 491 K N 0.519 120.962 120.400 0.072 0.000 2.032 491 K HA -0.154 4.166 4.320 0.000 0.000 0.209 491 K C 1.981 178.683 176.600 0.170 0.000 1.048 491 K CA 1.521 57.877 56.287 0.116 0.000 0.927 491 K CB -0.114 32.422 32.500 0.060 0.000 0.712 491 K HN 0.195 nan 8.250 nan 0.000 0.441 492 L N -0.519 120.717 121.223 0.022 0.000 2.240 492 L HA 0.054 4.395 4.340 0.000 0.000 0.211 492 L C 1.131 177.750 176.870 -0.418 0.000 1.106 492 L CA 0.726 55.529 54.840 -0.062 0.000 0.793 492 L CB -0.168 41.861 42.059 -0.050 0.000 0.927 492 L HN 0.669 nan 8.230 nan 0.000 0.446 493 G N 0.522 108.983 108.800 -0.566 0.000 2.203 493 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 493 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 493 G C -0.128 174.577 174.900 -0.325 0.000 1.058 493 G CA -0.141 44.462 45.100 -0.829 0.000 0.781 493 G HN 0.062 nan 8.290 nan 0.000 0.496 494 V N 1.081 120.915 119.914 -0.133 0.000 2.546 494 V HA 0.421 4.541 4.120 0.000 0.000 0.284 494 V C -1.091 175.058 176.094 0.093 0.000 1.050 494 V CA -1.462 60.860 62.300 0.036 0.000 0.981 494 V CB 1.423 33.309 31.823 0.104 0.000 0.990 494 V HN 0.211 nan 8.190 nan 0.000 0.474 495 P HA 0.036 nan 4.420 nan 0.000 0.266 495 P C -2.407 175.012 177.300 0.200 0.000 1.180 495 P CA -0.405 62.706 63.100 0.018 0.000 0.765 495 P CB -0.214 31.289 31.700 -0.328 0.000 0.806 496 P HA 0.097 nan 4.420 nan 0.000 0.274 496 P C 0.889 178.363 177.300 0.289 0.000 1.256 496 P CA -0.202 63.002 63.100 0.174 0.000 0.795 496 P CB 0.697 32.452 31.700 0.091 0.000 1.038 497 L N -0.281 121.103 121.223 0.268 0.000 2.081 497 L HA -0.243 4.097 4.340 0.000 0.000 0.212 497 L C 2.701 179.755 176.870 0.308 0.000 1.080 497 L CA 1.627 56.651 54.840 0.307 0.000 0.754 497 L CB -0.952 41.225 42.059 0.196 0.000 0.893 497 L HN 0.332 nan 8.230 nan 0.000 0.433 498 R N 0.095 120.713 120.500 0.196 0.000 2.081 498 R HA -0.093 4.247 4.340 0.000 0.000 0.235 498 R C 2.222 178.598 176.300 0.126 0.000 1.131 498 R CA 1.390 57.578 56.100 0.147 0.000 0.960 498 R CB -1.416 28.932 30.300 0.080 0.000 0.856 498 R HN 0.278 nan 8.270 nan 0.000 0.436 499 V N 0.211 120.151 119.914 0.043 0.000 2.295 499 V HA -0.204 3.916 4.120 0.000 0.000 0.246 499 V C 2.185 178.262 176.094 -0.028 0.000 1.049 499 V CA 1.758 63.999 62.300 -0.098 0.000 1.024 499 V CB -0.702 30.931 31.823 -0.317 0.000 0.648 499 V HN 0.290 nan 8.190 nan 0.000 0.447 500 W N -0.115 121.291 121.300 0.176 0.000 2.392 500 W HA -0.073 4.587 4.660 0.000 0.000 0.279 500 W C 2.731 179.455 176.519 0.342 0.000 1.225 500 W CA 1.128 58.623 57.345 0.251 0.000 1.233 500 W CB -0.267 29.346 29.460 0.255 0.000 1.122 500 W HN 0.034 nan 8.180 nan 0.000 0.561 501 R N -0.246 120.566 120.500 0.520 0.000 2.075 501 R HA -0.201 4.139 4.340 0.000 0.000 0.232 501 R C 2.018 178.408 176.300 0.149 0.000 1.126 501 R CA 1.989 58.303 56.100 0.357 0.000 0.963 501 R CB -0.615 29.877 30.300 0.321 0.000 0.858 501 R HN 0.302 nan 8.270 nan 0.000 0.435 502 H N 0.204 119.315 119.070 0.069 0.000 2.353 502 H HA -0.032 4.524 4.556 0.000 0.000 0.300 502 H C 2.029 177.341 175.328 -0.027 0.000 1.090 502 H CA 1.917 57.962 56.048 -0.004 0.000 1.327 502 H CB 0.193 29.942 29.762 -0.021 0.000 1.383 502 H HN 0.089 nan 8.280 nan 0.000 0.508 503 R N -0.139 120.401 120.500 0.067 0.000 2.075 503 R HA -0.012 4.328 4.340 0.000 0.000 0.232 503 R C 2.608 178.861 176.300 -0.078 0.000 1.126 503 R CA 1.000 57.106 56.100 0.010 0.000 0.963 503 R CB -0.262 30.107 30.300 0.115 0.000 0.858 503 R HN 0.381 nan 8.270 nan 0.000 0.435 504 A N 1.329 124.136 122.820 -0.020 0.000 1.902 504 A HA -0.150 4.170 4.320 0.000 0.000 0.217 504 A C 2.065 179.382 177.584 -0.446 0.000 1.181 504 A CA 1.113 52.991 52.037 -0.264 0.000 0.623 504 A CB -0.358 18.558 19.000 -0.141 0.000 0.818 504 A HN 0.191 nan 8.150 nan 0.000 0.443 505 R N -0.605 119.696 120.500 -0.331 0.000 2.105 505 R HA -0.127 4.213 4.340 0.000 0.000 0.239 505 R C 2.626 178.743 176.300 -0.305 0.000 1.135 505 R CA 1.554 57.468 56.100 -0.309 0.000 0.967 505 R CB -0.417 29.731 30.300 -0.254 0.000 0.861 505 R HN 0.586 nan 8.270 nan 0.000 0.442 506 S N 0.207 115.712 115.700 -0.325 0.000 2.355 506 S HA -0.084 4.386 4.470 0.000 0.000 0.222 506 S C 2.069 176.525 174.600 -0.241 0.000 1.031 506 S CA 1.141 59.180 58.200 -0.267 0.000 0.993 506 S CB -0.092 62.955 63.200 -0.255 0.000 0.859 506 S HN 0.100 nan 8.310 nan 0.000 0.453 507 V N 2.761 122.489 119.914 -0.310 0.000 2.255 507 V HA -0.183 3.937 4.120 0.000 0.000 0.247 507 V C 2.731 178.597 176.094 -0.380 0.000 1.051 507 V CA 2.359 64.445 62.300 -0.357 0.000 1.018 507 V CB -0.930 30.556 31.823 -0.561 0.000 0.641 507 V HN 0.526 nan 8.190 nan 0.000 0.445 508 R N 0.448 120.634 120.500 -0.523 0.000 2.094 508 R HA -0.224 4.116 4.340 0.000 0.000 0.239 508 R C 2.276 178.481 176.300 -0.158 0.000 1.137 508 R CA 2.038 57.961 56.100 -0.295 0.000 0.943 508 R CB -0.560 29.588 30.300 -0.253 0.000 0.850 508 R HN 0.481 nan 8.270 nan 0.000 0.433 509 A N 0.887 123.607 122.820 -0.167 0.000 1.933 509 A HA -0.144 4.176 4.320 0.000 0.000 0.218 509 A C 2.173 179.709 177.584 -0.081 0.000 1.175 509 A CA 1.473 53.441 52.037 -0.114 0.000 0.628 509 A CB -0.382 18.545 19.000 -0.122 0.000 0.814 509 A HN 0.408 nan 8.150 nan 0.000 0.444 510 R N -0.816 119.632 120.500 -0.087 0.000 2.115 510 R HA 0.098 4.439 4.340 0.000 0.000 0.226 510 R C 1.849 178.142 176.300 -0.012 0.000 1.100 510 R CA 1.037 57.109 56.100 -0.047 0.000 0.980 510 R CB -0.343 29.929 30.300 -0.047 0.000 0.875 510 R HN 0.478 nan 8.270 nan 0.000 0.445 511 L N 0.243 121.459 121.223 -0.012 0.000 2.131 511 L HA -0.087 4.253 4.340 0.000 0.000 0.206 511 L C 2.102 178.987 176.870 0.025 0.000 1.087 511 L CA 0.859 55.722 54.840 0.038 0.000 0.767 511 L CB -0.198 41.902 42.059 0.068 0.000 0.917 511 L HN 0.158 nan 8.230 nan 0.000 0.441 512 L N -1.037 120.182 121.223 -0.006 0.000 2.131 512 L HA -0.191 4.150 4.340 0.000 0.000 0.210 512 L C 2.572 179.439 176.870 -0.005 0.000 1.092 512 L CA 0.975 55.808 54.840 -0.011 0.000 0.759 512 L CB -0.411 41.627 42.059 -0.034 0.000 0.903 512 L HN 0.198 nan 8.230 nan 0.000 0.435 513 S N -0.833 114.863 115.700 -0.007 0.000 2.423 513 S HA -0.136 4.334 4.470 0.000 0.000 0.231 513 S C 1.881 176.487 174.600 0.009 0.000 1.014 513 S CA 0.798 58.996 58.200 -0.003 0.000 0.965 513 S CB -0.090 63.105 63.200 -0.008 0.000 0.785 513 S HN 0.455 nan 8.310 nan 0.000 0.495 514 Q N 0.617 120.430 119.800 0.021 0.000 2.172 514 Q HA 0.157 4.497 4.340 0.000 0.000 0.200 514 Q C 1.277 177.296 176.000 0.032 0.000 0.964 514 Q CA 0.678 56.501 55.803 0.033 0.000 0.855 514 Q CB -0.546 28.223 28.738 0.053 0.000 0.918 514 Q HN 0.545 nan 8.270 nan 0.000 0.444 515 G N 0.030 108.847 108.800 0.029 0.000 2.757 515 G HA2 0.023 3.984 3.960 0.000 0.000 0.686 515 G HA3 0.023 3.984 3.960 0.000 0.000 0.686 515 G C 0.380 175.303 174.900 0.038 0.000 1.452 515 G CA -0.044 45.073 45.100 0.027 0.000 0.922 515 G HN 0.701 nan 8.290 nan 0.000 0.588 516 G N 0.688 109.510 108.800 0.036 0.000 2.509 516 G HA2 -0.195 3.765 3.960 0.000 0.000 0.259 516 G HA3 -0.195 3.765 3.960 0.000 0.000 0.259 516 G C 1.205 176.138 174.900 0.055 0.000 1.169 516 G CA 0.991 46.116 45.100 0.042 0.000 0.953 516 G HN 1.526 nan 8.290 nan 0.000 0.563 517 R N 0.578 121.115 120.500 0.062 0.000 2.159 517 R HA 0.012 4.352 4.340 0.000 0.000 0.237 517 R C 3.087 179.449 176.300 0.105 0.000 1.131 517 R CA 2.021 58.167 56.100 0.076 0.000 0.982 517 R CB -0.504 29.843 30.300 0.079 0.000 0.868 517 R HN 0.694 nan 8.270 nan 0.000 0.453 518 A N 1.159 124.044 122.820 0.109 0.000 1.897 518 A HA 0.002 4.322 4.320 0.000 0.000 0.215 518 A C 2.379 180.023 177.584 0.101 0.000 1.181 518 A CA 1.298 53.416 52.037 0.134 0.000 0.620 518 A CB -0.480 18.596 19.000 0.127 0.000 0.821 518 A HN 0.348 nan 8.150 nan 0.000 0.443 519 A N -0.640 122.221 122.820 0.070 0.000 1.877 519 A HA -0.113 4.207 4.320 0.000 0.000 0.216 519 A C 2.276 179.892 177.584 0.053 0.000 1.186 519 A CA 2.358 54.422 52.037 0.045 0.000 0.620 519 A CB -1.417 17.600 19.000 0.028 0.000 0.822 519 A HN 0.423 nan 8.150 nan 0.000 0.443 520 T N -0.840 113.762 114.554 0.080 0.000 2.803 520 T HA -0.206 4.144 4.350 0.000 0.000 0.269 520 T C 1.859 176.648 174.700 0.149 0.000 1.052 520 T CA 1.452 63.638 62.100 0.143 0.000 1.136 520 T CB -0.737 68.199 68.868 0.113 0.000 0.864 520 T HN 0.573 nan 8.240 nan 0.000 0.467 521 C N 1.213 120.562 119.300 0.081 0.000 2.442 521 C HA 0.050 4.510 4.460 0.000 0.000 0.279 521 C C 3.164 178.167 174.990 0.022 0.000 1.237 521 C CA 0.706 59.729 59.018 0.008 0.000 1.722 521 C CB -1.458 26.289 27.740 0.013 0.000 2.056 521 C HN 0.715 nan 8.230 nan 0.000 0.469 522 G N 0.147 109.010 108.800 0.105 0.000 2.476 522 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 522 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 522 G C 1.605 176.555 174.900 0.084 0.000 1.164 522 G CA 1.378 46.593 45.100 0.191 0.000 0.768 522 G HN 0.675 nan 8.290 nan 0.000 0.560 523 K N -0.669 119.712 120.400 -0.031 0.000 2.001 523 K HA -0.195 4.125 4.320 0.000 0.000 0.214 523 K C 2.256 178.669 176.600 -0.311 0.000 1.050 523 K CA 1.790 57.964 56.287 -0.189 0.000 0.934 523 K CB -0.368 31.982 32.500 -0.251 0.000 0.718 523 K HN 0.441 nan 8.250 nan 0.000 0.443 524 Y N 0.537 120.666 120.300 -0.285 0.000 2.201 524 Y HA 0.000 4.550 4.550 0.000 0.000 0.292 524 Y C 2.135 177.790 175.900 -0.409 0.000 1.119 524 Y CA 0.842 58.606 58.100 -0.560 0.000 1.127 524 Y CB -0.074 37.783 38.460 -1.005 0.000 1.019 524 Y HN -0.037 nan 8.280 nan 0.000 0.514 525 L N -1.630 119.459 121.223 -0.224 0.000 2.275 525 L HA -0.153 4.187 4.340 0.000 0.000 0.215 525 L C 0.767 177.322 176.870 -0.525 0.000 1.119 525 L CA 1.341 55.933 54.840 -0.412 0.000 0.790 525 L CB -0.296 41.225 42.059 -0.897 0.000 0.919 525 L HN 0.221 nan 8.230 nan 0.000 0.443 526 F N -2.577 117.353 119.950 -0.034 0.000 2.798 526 F HA 0.185 4.712 4.527 0.000 0.000 0.328 526 F C 1.681 177.159 175.800 -0.536 0.000 1.098 526 F CA -0.433 57.334 58.000 -0.389 0.000 1.172 526 F CB -0.429 38.350 39.000 -0.368 0.000 1.072 526 F HN -0.114 nan 8.300 nan 0.000 0.555 527 N N 1.369 120.001 118.700 -0.114 0.000 2.405 527 N HA -0.218 4.522 4.740 0.000 0.000 0.189 527 N C 1.835 177.327 175.510 -0.030 0.000 1.021 527 N CA 1.715 54.710 53.050 -0.092 0.000 0.891 527 N CB -0.232 38.217 38.487 -0.063 0.000 0.955 527 N HN 0.586 nan 8.380 nan 0.000 0.443 528 W N -0.876 120.473 121.300 0.082 0.000 2.465 528 W HA 0.160 4.820 4.660 0.000 0.000 0.268 528 W C 1.181 177.760 176.519 0.100 0.000 1.242 528 W CA 0.632 58.032 57.345 0.092 0.000 1.248 528 W CB -0.751 28.775 29.460 0.109 0.000 1.118 528 W HN 0.054 nan 8.180 nan 0.000 0.587 529 A N 1.433 123.891 122.820 -0.603 0.000 2.275 529 A HA 0.287 4.607 4.320 0.000 0.000 0.212 529 A C 0.829 178.271 177.584 -0.235 0.000 1.201 529 A CA 0.697 52.377 52.037 -0.596 0.000 0.843 529 A CB -0.763 17.535 19.000 -1.169 0.000 0.873 529 A HN 0.088 nan 8.150 nan 0.000 0.492 530 V N -3.576 116.242 119.914 -0.159 0.000 2.732 530 V HA 0.464 4.584 4.120 0.000 0.000 0.310 530 V C 0.876 176.947 176.094 -0.039 0.000 1.053 530 V CA -0.769 61.472 62.300 -0.097 0.000 0.957 530 V CB 1.596 33.354 31.823 -0.109 0.000 1.018 530 V HN 0.229 nan 8.190 nan 0.000 0.452 531 K N 0.440 120.821 120.400 -0.033 0.000 2.044 531 K HA 0.030 4.350 4.320 0.000 0.000 0.204 531 K C 1.171 177.755 176.600 -0.027 0.000 1.049 531 K CA 1.353 57.628 56.287 -0.019 0.000 0.945 531 K CB 0.033 32.524 32.500 -0.015 0.000 0.724 531 K HN 0.876 nan 8.250 nan 0.000 0.440 532 T N 1.967 116.499 114.554 -0.037 0.000 3.151 532 T HA 0.200 4.551 4.350 0.000 0.000 0.332 532 T C -0.757 173.913 174.700 -0.049 0.000 1.245 532 T CA -0.641 61.436 62.100 -0.039 0.000 1.019 532 T CB 0.009 68.854 68.868 -0.038 0.000 1.109 532 T HN -0.042 nan 8.240 nan 0.000 0.621 533 K N 3.049 123.423 120.400 -0.045 0.000 2.154 533 K HA 0.469 4.789 4.320 0.000 0.000 0.264 533 K C -0.315 176.249 176.600 -0.061 0.000 1.008 533 K CA -0.841 55.415 56.287 -0.051 0.000 0.937 533 K CB 0.842 33.325 32.500 -0.029 0.000 1.002 533 K HN 0.351 nan 8.250 nan 0.000 0.469 534 L N 1.909 123.079 121.223 -0.087 0.000 2.418 534 L HA 0.197 4.538 4.340 0.000 0.000 0.265 534 L C 0.056 176.874 176.870 -0.087 0.000 1.143 534 L CA -0.223 54.554 54.840 -0.103 0.000 0.809 534 L CB 0.385 42.345 42.059 -0.164 0.000 1.124 534 L HN 0.414 nan 8.230 nan 0.000 0.456 535 K N 2.566 122.924 120.400 -0.070 0.000 2.284 535 K HA 0.377 4.697 4.320 0.000 0.000 0.287 535 K C -1.093 175.466 176.600 -0.067 0.000 1.081 535 K CA 0.196 56.458 56.287 -0.042 0.000 0.910 535 K CB -0.026 32.462 32.500 -0.020 0.000 1.088 535 K HN 0.488 nan 8.250 nan 0.000 0.478 536 L N 5.290 126.479 121.223 -0.056 0.000 2.315 536 L HA 0.221 4.561 4.340 0.000 0.000 0.283 536 L C 0.592 177.513 176.870 0.084 0.000 1.089 536 L CA -0.580 54.204 54.840 -0.094 0.000 0.833 536 L CB 0.798 42.798 42.059 -0.099 0.000 1.170 536 L HN 0.839 nan 8.230 nan 0.000 0.442 537 T N 1.302 115.914 114.554 0.097 0.000 2.868 537 T HA 0.369 4.719 4.350 0.000 0.000 0.292 537 T C -2.461 172.368 174.700 0.216 0.000 1.028 537 T CA -1.828 60.354 62.100 0.136 0.000 1.059 537 T CB 0.877 69.801 68.868 0.093 0.000 0.991 537 T HN 0.234 nan 8.240 nan 0.000 0.531 538 P HA 0.262 nan 4.420 nan 0.000 0.267 538 P C -0.373 176.959 177.300 0.053 0.000 1.209 538 P CA -0.276 62.877 63.100 0.088 0.000 0.763 538 P CB -0.031 31.702 31.700 0.055 0.000 0.816 539 I N 6.545 127.099 120.570 -0.027 0.000 2.517 539 I HA 0.060 4.230 4.170 0.000 0.000 0.285 539 I C -1.182 174.911 176.117 -0.040 0.000 1.106 539 I CA -1.444 59.813 61.300 -0.071 0.000 1.402 539 I CB 0.546 38.404 38.000 -0.237 0.000 1.399 539 I HN 0.312 nan 8.210 nan 0.000 0.535 540 P HA -0.116 nan 4.420 nan 0.000 0.218 540 P C 0.937 178.223 177.300 -0.023 0.000 1.149 540 P CA 0.706 63.799 63.100 -0.011 0.000 0.817 540 P CB 0.258 31.958 31.700 0.000 0.000 0.785 541 A N -0.855 121.948 122.820 -0.029 0.000 2.346 541 A HA 0.428 4.748 4.320 0.000 0.000 0.242 541 A C 1.728 179.283 177.584 -0.049 0.000 1.323 541 A CA 0.725 52.743 52.037 -0.032 0.000 0.940 541 A CB -1.114 17.872 19.000 -0.023 0.000 0.943 541 A HN 0.184 nan 8.150 nan 0.000 0.501 542 A N -1.356 121.430 122.820 -0.057 0.000 2.108 542 A HA 0.221 4.541 4.320 0.000 0.000 0.206 542 A C 2.070 179.611 177.584 -0.071 0.000 1.212 542 A CA 1.085 53.079 52.037 -0.072 0.000 0.843 542 A CB -0.157 18.798 19.000 -0.075 0.000 0.902 542 A HN 0.364 nan 8.150 nan 0.000 0.477 543 S N 0.049 115.717 115.700 -0.053 0.000 2.453 543 S HA -0.099 4.371 4.470 0.000 0.000 0.231 543 S C 1.975 176.545 174.600 -0.049 0.000 1.005 543 S CA 0.608 58.779 58.200 -0.049 0.000 0.949 543 S CB -0.174 63.007 63.200 -0.032 0.000 0.774 543 S HN 0.524 nan 8.310 nan 0.000 0.510 544 Q N 0.708 120.481 119.800 -0.046 0.000 2.061 544 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 544 Q C 0.570 176.537 176.000 -0.054 0.000 0.984 544 Q CA 0.714 56.493 55.803 -0.040 0.000 0.846 544 Q CB -0.366 28.353 28.738 -0.032 0.000 0.902 544 Q HN 0.473 nan 8.270 nan 0.000 0.421 545 L N 2.586 123.762 121.223 -0.078 0.000 2.513 545 L HA -0.069 4.271 4.340 0.000 0.000 0.272 545 L C 0.192 176.987 176.870 -0.124 0.000 1.187 545 L CA -0.225 54.551 54.840 -0.106 0.000 0.895 545 L CB 0.111 42.075 42.059 -0.157 0.000 1.147 545 L HN 0.062 nan 8.230 nan 0.000 0.483 546 D N 4.888 125.231 120.400 -0.096 0.000 2.402 546 D HA 0.157 4.797 4.640 0.000 0.000 0.235 546 D C 0.271 176.486 176.300 -0.142 0.000 1.226 546 D CA -0.014 53.935 54.000 -0.085 0.000 0.918 546 D CB 0.448 41.228 40.800 -0.032 0.000 1.043 546 D HN 0.338 nan 8.370 nan 0.000 0.506 547 L N 3.151 124.225 121.223 -0.249 0.000 2.978 547 L HA 0.170 4.510 4.340 0.000 0.000 0.239 547 L C 0.522 177.307 176.870 -0.141 0.000 1.293 547 L CA -0.467 54.062 54.840 -0.519 0.000 1.085 547 L CB -0.441 41.138 42.059 -0.799 0.000 1.432 547 L HN 0.326 nan 8.230 nan 0.000 0.512 548 S N -1.203 114.506 115.700 0.014 0.000 2.565 548 S HA 0.567 5.037 4.470 0.000 0.000 0.276 548 S C 1.241 175.886 174.600 0.075 0.000 1.326 548 S CA 0.199 58.432 58.200 0.055 0.000 1.045 548 S CB 1.765 64.971 63.200 0.010 0.000 0.918 548 S HN 0.563 nan 8.310 nan 0.000 0.505 549 G N 1.741 110.553 108.800 0.019 0.000 2.268 549 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 549 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 549 G C 0.605 175.554 174.900 0.082 0.000 1.010 549 G CA 0.292 45.303 45.100 -0.148 0.000 0.618 549 G HN 0.696 nan 8.290 nan 0.000 0.516 550 W N 0.429 121.625 121.300 -0.174 0.000 2.329 550 W HA 0.346 5.006 4.660 0.000 0.000 0.324 550 W C 1.340 177.470 176.519 -0.647 0.000 1.222 550 W CA 1.813 58.831 57.345 -0.546 0.000 1.270 550 W CB -0.484 28.451 29.460 -0.876 0.000 1.167 550 W HN 0.198 nan 8.180 nan 0.000 0.467 551 F N -0.669 119.475 119.950 0.323 0.000 2.449 551 F HA 0.349 4.876 4.527 0.000 0.000 0.329 551 F C 0.417 176.352 175.800 0.224 0.000 1.245 551 F CA -0.529 57.655 58.000 0.305 0.000 1.193 551 F CB -0.057 39.090 39.000 0.245 0.000 1.425 551 F HN -0.362 nan 8.300 nan 0.000 0.544 552 V N 0.050 120.168 119.914 0.340 0.000 2.996 552 V HA 0.641 4.761 4.120 0.000 0.000 0.235 552 V C 0.853 177.088 176.094 0.236 0.000 1.205 552 V CA 0.622 63.067 62.300 0.242 0.000 1.225 552 V CB 0.526 32.471 31.823 0.204 0.000 0.995 552 V HN 0.465 nan 8.190 nan 0.000 0.484 553 A N -0.725 122.199 122.820 0.174 0.000 2.588 553 A HA 0.782 5.102 4.320 0.000 0.000 0.290 553 A C -0.331 176.916 177.584 -0.561 0.000 1.136 553 A CA 0.087 52.081 52.037 -0.072 0.000 0.681 553 A CB 0.946 19.758 19.000 -0.313 0.000 1.282 553 A HN 0.421 nan 8.150 nan 0.000 0.421 554 G N -1.417 106.803 108.800 -0.966 0.000 2.389 554 G HA2 0.552 4.512 3.960 0.000 0.000 0.317 554 G HA3 0.552 4.512 3.960 0.000 0.000 0.317 554 G C -0.982 173.224 174.900 -1.157 0.000 1.137 554 G CA -0.114 44.051 45.100 -1.559 0.000 0.870 554 G HN 0.623 nan 8.290 nan 0.000 0.496 555 Y N 0.563 120.651 120.300 -0.354 0.000 2.750 555 Y HA 0.213 4.763 4.550 0.000 0.000 0.247 555 Y C 1.204 177.033 175.900 -0.117 0.000 1.098 555 Y CA -0.866 57.133 58.100 -0.169 0.000 1.120 555 Y CB 0.089 38.481 38.460 -0.114 0.000 1.210 555 Y HN 0.581 nan 8.280 nan 0.000 0.601 556 S N -0.115 115.560 115.700 -0.042 0.000 2.525 556 S HA 0.371 4.842 4.470 0.000 0.000 0.285 556 S C 1.529 176.159 174.600 0.050 0.000 1.283 556 S CA 0.494 58.703 58.200 0.015 0.000 1.072 556 S CB 0.991 64.204 63.200 0.023 0.000 0.867 556 S HN 1.047 nan 8.310 nan 0.000 0.492 557 G N 2.994 111.826 108.800 0.053 0.000 2.257 557 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 557 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 557 G C 0.905 175.848 174.900 0.072 0.000 0.984 557 G CA 0.353 45.492 45.100 0.065 0.000 0.626 557 G HN 1.549 nan 8.290 nan 0.000 0.540 558 G N -0.082 108.767 108.800 0.081 0.000 2.920 558 G HA2 0.345 4.305 3.960 0.000 0.000 0.208 558 G HA3 0.345 4.305 3.960 0.000 0.000 0.208 558 G C 0.494 175.432 174.900 0.062 0.000 1.159 558 G CA 1.181 46.344 45.100 0.106 0.000 0.784 558 G HN 1.350 nan 8.290 nan 0.000 0.535 559 D N -0.675 119.733 120.400 0.012 0.000 2.760 559 D HA -0.156 4.484 4.640 0.000 0.000 0.244 559 D C -0.302 175.947 176.300 -0.084 0.000 1.123 559 D CA 0.314 54.292 54.000 -0.035 0.000 0.719 559 D CB -1.196 39.590 40.800 -0.024 0.000 1.045 559 D HN 0.082 nan 8.370 nan 0.000 0.426 560 I N 1.566 122.050 120.570 -0.142 0.000 2.509 560 I HA 0.446 4.616 4.170 0.000 0.000 0.293 560 I C -0.221 175.665 176.117 -0.385 0.000 1.020 560 I CA -0.796 60.315 61.300 -0.314 0.000 1.088 560 I CB 1.482 39.175 38.000 -0.512 0.000 1.267 560 I HN 0.162 nan 8.210 nan 0.000 0.430 561 Y N 5.293 125.217 120.300 -0.625 0.000 2.477 561 Y HA 0.549 5.100 4.550 0.000 0.000 0.347 561 Y C -0.810 174.644 175.900 -0.743 0.000 0.981 561 Y CA -0.406 57.325 58.100 -0.614 0.000 1.033 561 Y CB 1.635 39.861 38.460 -0.391 0.000 1.245 561 Y HN 0.656 nan 8.280 nan 0.000 0.455 562 H N 0.000 118.311 119.070 -1.264 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.475 56.048 -0.955 0.000 1.023 562 H CB 0.000 29.258 29.762 -0.840 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496