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 1quv_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 KNEVFCVQPE DATA SEQUENCE KGGRKPARLI 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 AASXXXLSGW DATA SEQUENCE FVAGYS 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 0.000 174.578 174.600 -0.036 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 2 M N 2.886 122.451 119.600 -0.058 0.000 2.216 2 M HA 0.328 4.802 4.480 -0.010 0.000 0.356 2 M C 1.820 177.997 176.300 -0.204 0.000 1.205 2 M CA -0.328 54.918 55.300 -0.091 0.000 1.122 2 M CB 1.033 33.592 32.600 -0.068 0.000 1.571 2 M HN 1.085 nan 8.290 nan 0.000 0.464 3 S N 2.888 118.394 115.700 -0.324 0.000 2.387 3 S HA -0.122 4.342 4.470 -0.010 0.000 0.230 3 S C 0.095 174.178 174.600 -0.861 0.000 1.035 3 S CA 1.123 58.962 58.200 -0.602 0.000 1.014 3 S CB -0.261 62.493 63.200 -0.744 0.000 0.836 3 S HN 0.659 nan 8.310 nan 0.000 0.466 4 Y N -0.963 119.103 120.300 -0.389 0.000 2.609 4 Y HA 0.595 5.139 4.550 -0.010 0.000 0.336 4 Y C -0.329 175.204 175.900 -0.612 0.000 1.129 4 Y CA -1.168 56.564 58.100 -0.613 0.000 1.040 4 Y CB 1.783 39.599 38.460 -1.074 0.000 1.310 4 Y HN -0.199 nan 8.280 nan 0.000 0.460 5 T N 1.337 115.596 114.554 -0.490 0.000 2.879 5 T HA 0.382 4.727 4.350 -0.010 0.000 0.290 5 T C -1.556 172.914 174.700 -0.383 0.000 0.993 5 T CA -0.766 61.145 62.100 -0.316 0.000 0.975 5 T CB 0.449 69.258 68.868 -0.098 0.000 0.981 5 T HN 0.463 nan 8.240 nan 0.000 0.439 6 W N 2.257 123.596 121.300 0.064 0.000 2.551 6 W HA 0.475 5.129 4.660 -0.010 0.000 0.330 6 W C 1.384 177.920 176.519 0.029 0.000 1.063 6 W CA -0.955 56.411 57.345 0.034 0.000 1.222 6 W CB 1.025 30.483 29.460 -0.003 0.000 1.349 6 W HN 0.773 nan 8.180 nan 0.000 0.536 7 T N -1.264 113.457 114.554 0.279 0.000 4.776 7 T HA 0.365 4.709 4.350 -0.010 0.000 0.241 7 T C 1.280 176.066 174.700 0.143 0.000 0.809 7 T CA 0.909 63.104 62.100 0.159 0.000 1.951 7 T CB -0.475 68.465 68.868 0.119 0.000 1.929 7 T HN 0.542 nan 8.240 nan 0.000 0.316 8 G N -0.161 108.695 108.800 0.092 0.000 2.815 8 G HA2 0.526 4.480 3.960 -0.010 0.000 0.215 8 G HA3 0.526 4.480 3.960 -0.010 0.000 0.215 8 G C 0.591 175.506 174.900 0.025 0.000 1.054 8 G CA 0.214 45.346 45.100 0.052 0.000 0.832 8 G HN 0.999 nan 8.290 nan 0.000 0.557 9 A N 1.460 124.304 122.820 0.040 0.000 2.587 9 A HA 0.404 4.719 4.320 -0.010 0.000 0.235 9 A C 0.402 177.976 177.584 -0.017 0.000 1.044 9 A CA 0.241 52.290 52.037 0.020 0.000 0.754 9 A CB 0.122 19.147 19.000 0.041 0.000 0.968 9 A HN 0.222 nan 8.150 nan 0.000 0.509 10 L N 3.134 124.339 121.223 -0.030 0.000 2.395 10 L HA 0.205 4.539 4.340 -0.010 0.000 0.269 10 L C 0.509 177.349 176.870 -0.050 0.000 1.133 10 L CA -0.270 54.535 54.840 -0.058 0.000 0.812 10 L CB 0.791 42.825 42.059 -0.042 0.000 1.125 10 L HN 0.532 nan 8.230 nan 0.000 0.452 11 I N 2.242 122.764 120.570 -0.080 0.000 2.556 11 I HA 0.076 4.240 4.170 -0.010 0.000 0.284 11 I C 0.731 176.833 176.117 -0.026 0.000 1.114 11 I CA 0.089 61.358 61.300 -0.051 0.000 1.418 11 I CB 0.944 38.898 38.000 -0.076 0.000 1.394 11 I HN 0.595 nan 8.210 nan 0.000 0.552 12 T N 5.002 119.553 114.554 -0.005 0.000 2.888 12 T HA 0.599 4.943 4.350 -0.010 0.000 0.284 12 T C -2.597 172.115 174.700 0.020 0.000 1.017 12 T CA -2.047 60.055 62.100 0.005 0.000 1.022 12 T CB 1.913 70.784 68.868 0.005 0.000 1.013 12 T HN 0.353 nan 8.240 nan 0.000 0.465 13 P HA 0.290 nan 4.420 nan 0.000 0.284 13 P C 0.679 178.000 177.300 0.035 0.000 1.253 13 P CA -0.768 62.352 63.100 0.034 0.000 0.800 13 P CB 0.909 32.629 31.700 0.033 0.000 0.961 14 C N 0.878 120.205 119.300 0.044 0.000 2.609 14 C HA 0.646 5.101 4.460 -0.010 0.000 0.305 14 C C 1.195 176.207 174.990 0.036 0.000 1.319 14 C CA 0.050 59.092 59.018 0.039 0.000 1.793 14 C CB -0.861 26.910 27.740 0.051 0.000 2.260 14 C HN 0.599 nan 8.230 nan 0.000 0.535 15 A N 0.945 123.790 122.820 0.042 0.000 2.322 15 A HA 0.812 5.127 4.320 -0.010 0.000 0.327 15 A C 0.154 177.765 177.584 0.046 0.000 1.134 15 A CA 0.239 52.301 52.037 0.042 0.000 0.831 15 A CB 0.208 19.235 19.000 0.046 0.000 1.288 15 A HN 0.970 nan 8.150 nan 0.000 0.472 16 A N 0.541 123.390 122.820 0.048 0.000 2.477 16 A HA 0.526 4.840 4.320 -0.010 0.000 0.246 16 A C -0.101 177.526 177.584 0.072 0.000 1.078 16 A CA 0.002 52.071 52.037 0.054 0.000 0.770 16 A CB -0.318 18.712 19.000 0.052 0.000 1.011 16 A HN 0.738 nan 8.150 nan 0.000 0.494 17 E N 2.234 122.481 120.200 0.079 0.000 2.224 17 E HA 0.421 4.765 4.350 -0.010 0.000 0.265 17 E C -1.158 175.521 176.600 0.132 0.000 0.878 17 E CA -0.654 55.807 56.400 0.102 0.000 0.759 17 E CB 1.899 31.648 29.700 0.081 0.000 1.164 17 E HN 0.678 nan 8.360 nan 0.000 0.414 18 E N 1.159 121.478 120.200 0.198 0.000 2.266 18 E HA 0.212 4.556 4.350 -0.010 0.000 0.277 18 E C -0.026 176.784 176.600 0.350 0.000 1.018 18 E CA -0.225 56.338 56.400 0.271 0.000 0.840 18 E CB 1.397 31.305 29.700 0.345 0.000 1.082 18 E HN 0.679 nan 8.360 nan 0.000 0.395 19 S N 1.739 117.643 115.700 0.339 0.000 2.728 19 S HA 0.187 4.652 4.470 -0.010 0.000 0.257 19 S C 0.317 175.184 174.600 0.444 0.000 1.060 19 S CA -0.385 58.022 58.200 0.346 0.000 1.126 19 S CB 0.615 63.941 63.200 0.211 0.000 1.099 19 S HN 0.220 nan 8.310 nan 0.000 0.617 20 K N 1.922 122.567 120.400 0.408 0.000 2.292 20 K HA 0.364 4.678 4.320 -0.010 0.000 0.257 20 K C -1.055 175.668 176.600 0.204 0.000 0.940 20 K CA -0.937 55.541 56.287 0.318 0.000 0.811 20 K CB 1.702 34.312 32.500 0.183 0.000 1.120 20 K HN 0.141 nan 8.250 nan 0.000 0.428 21 L N 5.997 127.354 121.223 0.223 0.000 2.700 21 L HA 0.007 4.341 4.340 -0.010 0.000 0.276 21 L C -1.980 174.742 176.870 -0.248 0.000 1.200 21 L CA -0.855 53.899 54.840 -0.145 0.000 0.951 21 L CB -0.061 42.079 42.059 0.134 0.000 1.226 21 L HN 0.464 nan 8.230 nan 0.000 0.489 22 P HA 0.044 nan 4.420 nan 0.000 0.301 22 P C 0.609 177.766 177.300 -0.239 0.000 1.560 22 P CA -0.159 62.741 63.100 -0.333 0.000 0.784 22 P CB -0.462 30.983 31.700 -0.426 0.000 1.715 23 I N 0.347 120.792 120.570 -0.207 0.000 2.857 23 I HA -0.308 3.856 4.170 -0.010 0.000 0.180 23 I C 0.419 176.428 176.117 -0.180 0.000 0.909 23 I CA 1.256 62.417 61.300 -0.232 0.000 2.666 23 I CB -0.012 37.807 38.000 -0.302 0.000 0.664 23 I HN 0.227 nan 8.210 nan 0.000 0.357 24 N N 4.032 122.635 118.700 -0.160 0.000 2.455 24 N HA 0.569 5.303 4.740 -0.010 0.000 0.278 24 N C 0.321 175.776 175.510 -0.092 0.000 1.291 24 N CA 0.122 53.105 53.050 -0.113 0.000 0.780 24 N CB 1.852 40.281 38.487 -0.097 0.000 1.520 24 N HN 0.491 nan 8.380 nan 0.000 0.486 25 A N 1.263 124.039 122.820 -0.072 0.000 1.859 25 A HA -0.114 4.200 4.320 -0.010 0.000 0.217 25 A C 1.892 179.444 177.584 -0.055 0.000 1.198 25 A CA 1.329 53.330 52.037 -0.060 0.000 0.629 25 A CB -0.882 18.086 19.000 -0.052 0.000 0.830 25 A HN 0.643 nan 8.150 nan 0.000 0.446 26 L N 0.044 121.234 121.223 -0.055 0.000 2.083 26 L HA -0.163 4.171 4.340 -0.010 0.000 0.209 26 L C 2.953 179.819 176.870 -0.006 0.000 1.083 26 L CA 1.943 56.752 54.840 -0.050 0.000 0.752 26 L CB -0.838 41.180 42.059 -0.068 0.000 0.899 26 L HN 0.655 nan 8.230 nan 0.000 0.433 27 S N -0.097 115.586 115.700 -0.029 0.000 2.442 27 S HA -0.176 4.288 4.470 -0.010 0.000 0.236 27 S C 1.644 176.243 174.600 -0.001 0.000 1.007 27 S CA 1.402 59.590 58.200 -0.020 0.000 0.965 27 S CB -0.239 62.918 63.200 -0.071 0.000 0.773 27 S HN 0.384 nan 8.310 nan 0.000 0.504 28 N N 0.963 119.652 118.700 -0.018 0.000 2.424 28 N HA 0.102 4.837 4.740 -0.010 0.000 0.178 28 N C 1.737 177.256 175.510 0.015 0.000 1.060 28 N CA 0.928 53.973 53.050 -0.009 0.000 0.901 28 N CB -0.220 38.244 38.487 -0.039 0.000 0.979 28 N HN 0.541 nan 8.380 nan 0.000 0.451 29 S N -0.268 115.449 115.700 0.029 0.000 2.368 29 S HA -0.093 4.371 4.470 -0.010 0.000 0.225 29 S C 1.735 176.409 174.600 0.123 0.000 1.030 29 S CA 0.881 59.101 58.200 0.034 0.000 0.999 29 S CB -0.202 63.006 63.200 0.014 0.000 0.844 29 S HN 0.275 nan 8.310 nan 0.000 0.459 30 L N 0.213 121.562 121.223 0.210 0.000 2.121 30 L HA 0.539 4.873 4.340 -0.010 0.000 0.200 30 L C 0.542 177.519 176.870 0.178 0.000 1.077 30 L CA 1.211 56.201 54.840 0.249 0.000 0.766 30 L CB -0.403 41.603 42.059 -0.088 0.000 0.931 30 L HN 0.478 nan 8.230 nan 0.000 0.452 31 L N -0.957 120.324 121.223 0.097 0.000 2.330 31 L HA 0.403 4.737 4.340 -0.010 0.000 0.271 31 L C 0.903 177.830 176.870 0.096 0.000 1.013 31 L CA -0.259 54.636 54.840 0.091 0.000 0.816 31 L CB 1.583 43.700 42.059 0.098 0.000 1.287 31 L HN 0.239 nan 8.230 nan 0.000 0.435 32 R N 0.156 120.712 120.500 0.093 0.000 2.435 32 R HA 0.199 4.534 4.340 -0.010 0.000 0.221 32 R C 0.082 176.621 176.300 0.398 0.000 0.885 32 R CA -0.002 56.204 56.100 0.177 0.000 1.018 32 R CB 0.250 30.608 30.300 0.097 0.000 1.259 32 R HN 0.734 nan 8.270 nan 0.000 0.597 33 H N 2.266 121.425 119.070 0.149 0.000 2.638 33 H HA 0.085 4.635 4.556 -0.010 0.000 0.293 33 H C 0.576 175.921 175.328 0.029 0.000 1.316 33 H CA -0.211 55.878 56.048 0.069 0.000 1.099 33 H CB 0.290 30.076 29.762 0.040 0.000 1.515 33 H HN 0.369 nan 8.280 nan 0.000 0.505 34 H N -0.430 118.742 119.070 0.171 0.000 2.520 34 H HA -0.169 4.382 4.556 -0.010 0.000 0.295 34 H C 0.700 176.116 175.328 0.146 0.000 1.096 34 H CA 1.020 57.150 56.048 0.136 0.000 1.249 34 H CB -0.341 29.472 29.762 0.086 0.000 1.365 34 H HN 0.503 nan 8.280 nan 0.000 0.556 35 N N 0.231 118.714 118.700 -0.362 0.000 2.459 35 N HA -0.009 4.726 4.740 -0.010 0.000 0.181 35 N C 1.480 177.006 175.510 0.026 0.000 1.046 35 N CA 0.671 53.617 53.050 -0.172 0.000 0.904 35 N CB 0.082 38.420 38.487 -0.247 0.000 0.964 35 N HN 0.314 nan 8.380 nan 0.000 0.444 36 M N 0.073 119.719 119.600 0.077 0.000 2.541 36 M HA 0.118 4.592 4.480 -0.010 0.000 0.252 36 M C 0.006 176.445 176.300 0.232 0.000 1.125 36 M CA 0.495 55.884 55.300 0.148 0.000 1.091 36 M CB 0.165 32.849 32.600 0.140 0.000 1.420 36 M HN -0.159 nan 8.290 nan 0.000 0.486 37 V N 1.915 121.971 119.914 0.237 0.000 2.427 37 V HA 0.350 4.465 4.120 -0.010 0.000 0.286 37 V C -0.600 175.715 176.094 0.368 0.000 1.034 37 V CA -0.670 61.780 62.300 0.250 0.000 0.893 37 V CB 0.770 32.750 31.823 0.263 0.000 0.982 37 V HN 0.404 nan 8.190 nan 0.000 0.452 38 Y N 2.798 123.213 120.300 0.191 0.000 2.728 38 Y HA 0.943 5.487 4.550 -0.010 0.000 0.330 38 Y C -0.533 175.349 175.900 -0.030 0.000 1.234 38 Y CA -1.398 56.802 58.100 0.167 0.000 1.070 38 Y CB 1.628 40.169 38.460 0.134 0.000 1.300 38 Y HN 0.677 nan 8.280 nan 0.000 0.467 39 A N 0.960 123.894 122.820 0.189 0.000 2.414 39 A HA 0.663 4.977 4.320 -0.010 0.000 0.306 39 A C -0.506 177.195 177.584 0.196 0.000 1.054 39 A CA -0.432 51.536 52.037 -0.115 0.000 0.724 39 A CB 0.829 19.552 19.000 -0.462 0.000 1.267 39 A HN 1.130 nan 8.150 nan 0.000 0.418 40 T N 0.211 114.850 114.554 0.141 0.000 2.907 40 T HA 0.611 4.956 4.350 -0.010 0.000 0.298 40 T C 0.406 175.160 174.700 0.092 0.000 1.017 40 T CA 0.438 62.652 62.100 0.191 0.000 1.118 40 T CB 0.728 69.727 68.868 0.218 0.000 0.948 40 T HN 1.475 nan 8.240 nan 0.000 0.531 41 T N -0.757 113.849 114.554 0.087 0.000 2.696 41 T HA 0.495 4.840 4.350 -0.010 0.000 0.291 41 T C 1.301 176.025 174.700 0.041 0.000 1.095 41 T CA -0.533 61.602 62.100 0.060 0.000 1.026 41 T CB 1.067 69.974 68.868 0.065 0.000 1.390 41 T HN 0.352 nan 8.240 nan 0.000 0.513 42 S N -0.260 115.458 115.700 0.029 0.000 2.353 42 S HA -0.129 4.336 4.470 -0.010 0.000 0.222 42 S C 2.117 176.713 174.600 -0.008 0.000 1.035 42 S CA 1.690 59.895 58.200 0.008 0.000 1.025 42 S CB -0.666 62.539 63.200 0.009 0.000 0.902 42 S HN 0.692 nan 8.310 nan 0.000 0.440 43 R N 0.908 121.408 120.500 0.001 0.000 2.257 43 R HA -0.151 4.183 4.340 -0.010 0.000 0.265 43 R C 2.399 178.684 176.300 -0.024 0.000 1.191 43 R CA 1.786 57.880 56.100 -0.010 0.000 1.010 43 R CB -0.380 29.921 30.300 0.002 0.000 0.883 43 R HN 0.562 nan 8.270 nan 0.000 0.473 44 S N -1.344 114.345 115.700 -0.017 0.000 2.511 44 S HA 0.234 4.698 4.470 -0.010 0.000 0.214 44 S C 2.003 176.572 174.600 -0.051 0.000 0.997 44 S CA 0.148 58.332 58.200 -0.027 0.000 0.908 44 S CB 0.537 63.736 63.200 -0.002 0.000 0.803 44 S HN 0.306 nan 8.310 nan 0.000 0.504 45 A N 2.006 124.790 122.820 -0.059 0.000 1.985 45 A HA -0.038 4.277 4.320 -0.010 0.000 0.223 45 A C 2.277 179.750 177.584 -0.186 0.000 1.189 45 A CA 2.045 54.018 52.037 -0.106 0.000 0.658 45 A CB -1.853 17.082 19.000 -0.109 0.000 0.820 45 A HN 0.718 nan 8.150 nan 0.000 0.464 46 G N -0.709 107.987 108.800 -0.174 0.000 2.404 46 G HA2 -0.057 3.897 3.960 -0.010 0.000 0.215 46 G HA3 -0.057 3.897 3.960 -0.010 0.000 0.215 46 G C 1.365 176.157 174.900 -0.180 0.000 1.174 46 G CA 1.111 46.081 45.100 -0.218 0.000 0.780 46 G HN 0.386 nan 8.290 nan 0.000 0.537 47 L N 0.501 121.658 121.223 -0.110 0.000 2.042 47 L HA -0.023 4.311 4.340 -0.010 0.000 0.210 47 L C 2.771 179.601 176.870 -0.066 0.000 1.076 47 L CA 1.610 56.407 54.840 -0.071 0.000 0.749 47 L CB -0.681 41.351 42.059 -0.045 0.000 0.893 47 L HN 0.146 nan 8.230 nan 0.000 0.432 48 R N -0.098 120.356 120.500 -0.077 0.000 2.091 48 R HA -0.173 4.161 4.340 -0.010 0.000 0.238 48 R C 2.259 178.509 176.300 -0.083 0.000 1.136 48 R CA 1.527 57.595 56.100 -0.052 0.000 0.959 48 R CB -0.569 29.703 30.300 -0.046 0.000 0.856 48 R HN 0.439 nan 8.270 nan 0.000 0.437 49 Q N -0.203 119.458 119.800 -0.232 0.000 2.152 49 Q HA -0.183 4.152 4.340 -0.010 0.000 0.206 49 Q C 1.616 177.566 176.000 -0.084 0.000 0.985 49 Q CA 2.023 57.603 55.803 -0.370 0.000 0.863 49 Q CB 0.042 28.240 28.738 -0.900 0.000 0.904 49 Q HN 0.284 nan 8.270 nan 0.000 0.422 50 K N 0.408 120.777 120.400 -0.051 0.000 2.062 50 K HA -0.092 4.222 4.320 -0.010 0.000 0.205 50 K C 1.751 178.435 176.600 0.141 0.000 1.051 50 K CA 1.066 57.389 56.287 0.059 0.000 0.941 50 K CB -0.100 32.416 32.500 0.026 0.000 0.719 50 K HN 0.153 nan 8.250 nan 0.000 0.440 51 K N 0.879 121.353 120.400 0.124 0.000 2.365 51 K HA -0.007 4.307 4.320 -0.010 0.000 0.199 51 K C 1.828 178.628 176.600 0.333 0.000 1.045 51 K CA 0.348 56.750 56.287 0.192 0.000 0.962 51 K CB 0.078 32.655 32.500 0.129 0.000 0.759 51 K HN -0.123 nan 8.250 nan 0.000 0.469 52 V N 0.930 120.997 119.914 0.256 0.000 3.650 52 V HA 0.018 4.132 4.120 -0.010 0.000 0.271 52 V C -0.185 175.885 176.094 -0.040 0.000 1.281 52 V CA 0.593 63.044 62.300 0.253 0.000 1.120 52 V CB 0.482 32.425 31.823 0.200 0.000 0.856 52 V HN 0.156 nan 8.190 nan 0.000 0.443 53 T N 3.290 117.883 114.554 0.064 0.000 2.743 53 T HA 0.629 4.973 4.350 -0.010 0.000 0.292 53 T C -0.755 173.927 174.700 -0.031 0.000 0.972 53 T CA -0.083 62.008 62.100 -0.017 0.000 0.967 53 T CB 0.374 69.412 68.868 0.283 0.000 0.926 53 T HN 0.363 nan 8.240 nan 0.000 0.459 54 F N 0.114 120.152 119.950 0.147 0.000 3.122 54 F HA 0.625 5.147 4.527 -0.008 0.000 0.325 54 F C -1.238 174.586 175.800 0.041 0.000 1.162 54 F CA -1.798 56.252 58.000 0.083 0.000 0.876 54 F CB 0.555 39.599 39.000 0.073 0.000 1.429 54 F HN 0.299 nan 8.300 nan 0.000 0.484 55 D N -0.082 120.518 120.400 0.333 0.000 2.175 55 D HA 0.595 5.229 4.640 -0.010 0.000 0.248 55 D C -1.129 175.300 176.300 0.216 0.000 1.047 55 D CA -0.218 53.892 54.000 0.183 0.000 0.883 55 D CB 1.108 41.973 40.800 0.107 0.000 1.180 55 D HN 0.591 nan 8.370 nan 0.000 0.438 56 R N 2.634 123.209 120.500 0.125 0.000 2.393 56 R HA 0.550 4.884 4.340 -0.010 0.000 0.315 56 R C -0.851 175.471 176.300 0.037 0.000 0.952 56 R CA -0.494 55.663 56.100 0.096 0.000 0.842 56 R CB 1.246 31.592 30.300 0.077 0.000 1.163 56 R HN 0.389 nan 8.270 nan 0.000 0.450 57 L N 2.263 123.500 121.223 0.023 0.000 2.346 57 L HA 0.536 4.870 4.340 -0.010 0.000 0.274 57 L C -0.318 176.547 176.870 -0.008 0.000 1.007 57 L CA -0.804 54.037 54.840 0.002 0.000 0.818 57 L CB 2.120 44.178 42.059 -0.001 0.000 1.284 57 L HN 0.466 nan 8.230 nan 0.000 0.424 58 Q N 1.816 121.604 119.800 -0.021 0.000 2.285 58 Q HA 0.496 4.830 4.340 -0.010 0.000 0.269 58 Q C -1.525 174.452 176.000 -0.039 0.000 1.030 58 Q CA -0.594 55.191 55.803 -0.029 0.000 0.788 58 Q CB 3.282 31.986 28.738 -0.057 0.000 1.266 58 Q HN 0.402 nan 8.270 nan 0.000 0.438 59 V N 3.969 123.870 119.914 -0.021 0.000 2.304 59 V HA 0.401 4.515 4.120 -0.010 0.000 0.278 59 V C -0.209 175.887 176.094 0.005 0.000 1.018 59 V CA -0.690 61.597 62.300 -0.022 0.000 0.814 59 V CB 0.661 32.470 31.823 -0.023 0.000 1.021 59 V HN 0.650 nan 8.190 nan 0.000 0.440 60 L N 3.498 124.673 121.223 -0.081 0.000 2.305 60 L HA 0.537 4.872 4.340 -0.010 0.000 0.281 60 L C 0.112 176.976 176.870 -0.009 0.000 1.085 60 L CA -0.098 54.635 54.840 -0.178 0.000 0.813 60 L CB 1.090 42.909 42.059 -0.399 0.000 1.157 60 L HN 0.518 nan 8.230 nan 0.000 0.436 61 D N 0.588 121.061 120.400 0.121 0.000 2.437 61 D HA 0.101 4.735 4.640 -0.010 0.000 0.259 61 D C 0.602 176.983 176.300 0.135 0.000 1.118 61 D CA -0.409 53.687 54.000 0.161 0.000 1.017 61 D CB 1.278 42.261 40.800 0.304 0.000 1.120 61 D HN 0.423 nan 8.370 nan 0.000 0.541 62 D N -0.870 119.549 120.400 0.031 0.000 2.123 62 D HA -0.128 4.506 4.640 -0.010 0.000 0.200 62 D C 1.624 177.956 176.300 0.053 0.000 0.976 62 D CA 0.969 54.963 54.000 -0.010 0.000 0.831 62 D CB 0.093 40.821 40.800 -0.120 0.000 0.974 62 D HN 0.389 nan 8.370 nan 0.000 0.469 63 H N -0.561 118.575 119.070 0.110 0.000 2.387 63 H HA -0.157 4.392 4.556 -0.012 0.000 0.299 63 H C 1.892 177.267 175.328 0.078 0.000 1.099 63 H CA 0.880 56.987 56.048 0.100 0.000 1.315 63 H CB -0.546 29.302 29.762 0.143 0.000 1.380 63 H HN 0.344 nan 8.280 nan 0.000 0.513 64 Y N 1.357 121.704 120.300 0.079 0.000 2.220 64 Y HA -0.113 4.432 4.550 -0.008 0.000 0.291 64 Y C 2.572 178.426 175.900 -0.076 0.000 1.129 64 Y CA 1.210 59.236 58.100 -0.123 0.000 1.161 64 Y CB 0.062 38.328 38.460 -0.323 0.000 0.997 64 Y HN -0.073 nan 8.280 nan 0.000 0.522 65 R N 0.092 120.653 120.500 0.102 0.000 2.090 65 R HA -0.112 4.223 4.340 -0.010 0.000 0.228 65 R C 1.739 178.018 176.300 -0.035 0.000 1.110 65 R CA 1.365 57.477 56.100 0.020 0.000 0.973 65 R CB -0.190 30.154 30.300 0.073 0.000 0.869 65 R HN 0.354 nan 8.270 nan 0.000 0.440 66 D N 0.066 120.469 120.400 0.005 0.000 2.104 66 D HA -0.145 4.489 4.640 -0.010 0.000 0.194 66 D C 1.896 178.183 176.300 -0.022 0.000 0.994 66 D CA 1.205 55.212 54.000 0.012 0.000 0.830 66 D CB -0.235 40.605 40.800 0.065 0.000 0.959 66 D HN 0.000 nan 8.370 nan 0.000 0.452 67 V N 1.316 121.198 119.914 -0.054 0.000 2.358 67 V HA -0.169 3.945 4.120 -0.010 0.000 0.246 67 V C 2.566 178.593 176.094 -0.112 0.000 1.047 67 V CA 0.891 63.144 62.300 -0.077 0.000 1.035 67 V CB -0.350 31.398 31.823 -0.125 0.000 0.658 67 V HN 0.241 nan 8.190 nan 0.000 0.452 68 L N 0.110 121.200 121.223 -0.221 0.000 1.989 68 L HA -0.239 4.095 4.340 -0.010 0.000 0.211 68 L C 2.649 179.453 176.870 -0.111 0.000 1.071 68 L CA 2.314 57.022 54.840 -0.220 0.000 0.749 68 L CB -0.362 41.517 42.059 -0.299 0.000 0.890 68 L HN 0.338 nan 8.230 nan 0.000 0.431 69 K N 0.519 120.872 120.400 -0.078 0.000 2.063 69 K HA -0.235 4.079 4.320 -0.010 0.000 0.208 69 K C 1.838 178.419 176.600 -0.032 0.000 1.048 69 K CA 1.764 58.025 56.287 -0.044 0.000 0.928 69 K CB -0.144 32.341 32.500 -0.026 0.000 0.713 69 K HN 0.348 nan 8.250 nan 0.000 0.442 70 E N -0.425 119.761 120.200 -0.024 0.000 2.077 70 E HA -0.170 4.174 4.350 -0.010 0.000 0.193 70 E C 1.985 178.576 176.600 -0.016 0.000 0.989 70 E CA 1.751 58.146 56.400 -0.008 0.000 0.800 70 E CB -0.106 29.601 29.700 0.012 0.000 0.746 70 E HN 0.336 nan 8.360 nan 0.000 0.452 71 M N 0.253 119.839 119.600 -0.023 0.000 2.229 71 M HA -0.146 4.329 4.480 -0.010 0.000 0.264 71 M C 1.920 178.186 176.300 -0.058 0.000 1.063 71 M CA 1.281 56.554 55.300 -0.045 0.000 1.114 71 M CB 0.041 32.612 32.600 -0.049 0.000 1.387 71 M HN -0.058 nan 8.290 nan 0.000 0.420 72 K N 0.123 120.492 120.400 -0.052 0.000 2.103 72 K HA 0.010 4.324 4.320 -0.010 0.000 0.204 72 K C 2.102 178.683 176.600 -0.032 0.000 1.052 72 K CA 1.218 57.478 56.287 -0.045 0.000 0.945 72 K CB -0.187 32.288 32.500 -0.042 0.000 0.722 72 K HN 0.267 nan 8.250 nan 0.000 0.443 73 A N 1.806 124.609 122.820 -0.028 0.000 1.972 73 A HA -0.151 4.163 4.320 -0.010 0.000 0.219 73 A C 1.980 179.549 177.584 -0.025 0.000 1.169 73 A CA 1.372 53.396 52.037 -0.021 0.000 0.635 73 A CB -0.121 18.870 19.000 -0.016 0.000 0.810 73 A HN 0.024 nan 8.150 nan 0.000 0.446 74 K N -0.310 120.068 120.400 -0.036 0.000 2.044 74 K HA 0.105 4.419 4.320 -0.010 0.000 0.204 74 K C 2.249 178.820 176.600 -0.048 0.000 1.049 74 K CA 1.229 57.488 56.287 -0.045 0.000 0.945 74 K CB -0.726 31.735 32.500 -0.065 0.000 0.724 74 K HN 0.396 nan 8.250 nan 0.000 0.440 75 A N 1.272 124.062 122.820 -0.050 0.000 2.019 75 A HA -0.127 4.187 4.320 -0.010 0.000 0.219 75 A C 1.996 179.570 177.584 -0.017 0.000 1.164 75 A CA 2.041 54.055 52.037 -0.037 0.000 0.644 75 A CB -0.531 18.451 19.000 -0.029 0.000 0.805 75 A HN 0.378 nan 8.150 nan 0.000 0.449 76 S N -1.763 113.928 115.700 -0.016 0.000 2.720 76 S HA 0.021 4.485 4.470 -0.010 0.000 0.222 76 S C 1.124 175.719 174.600 -0.008 0.000 0.958 76 S CA 1.208 59.404 58.200 -0.007 0.000 0.943 76 S CB -0.531 62.664 63.200 -0.008 0.000 0.779 76 S HN 0.347 nan 8.310 nan 0.000 0.526 77 T N 1.209 115.753 114.554 -0.015 0.000 3.054 77 T HA 0.345 4.689 4.350 -0.010 0.000 0.255 77 T C -0.033 174.658 174.700 -0.015 0.000 1.035 77 T CA -0.063 62.028 62.100 -0.016 0.000 0.941 77 T CB 0.174 69.029 68.868 -0.022 0.000 1.026 77 T HN 0.238 nan 8.240 nan 0.000 0.533 78 V N 2.379 122.285 119.914 -0.014 0.000 2.427 78 V HA 0.478 4.592 4.120 -0.010 0.000 0.286 78 V C -0.117 175.976 176.094 -0.001 0.000 1.034 78 V CA -0.908 61.385 62.300 -0.013 0.000 0.893 78 V CB 1.608 33.419 31.823 -0.021 0.000 0.982 78 V HN 0.112 nan 8.190 nan 0.000 0.452 79 K N 3.745 124.145 120.400 0.001 0.000 2.394 79 K HA 0.782 5.096 4.320 -0.010 0.000 0.260 79 K C -0.579 176.028 176.600 0.011 0.000 0.967 79 K CA -0.205 56.087 56.287 0.009 0.000 0.855 79 K CB 1.414 33.920 32.500 0.009 0.000 1.101 79 K HN 0.859 nan 8.250 nan 0.000 0.433 80 A N 3.882 126.712 122.820 0.017 0.000 2.386 80 A HA 0.746 5.061 4.320 -0.010 0.000 0.308 80 A C -1.243 176.360 177.584 0.033 0.000 1.128 80 A CA -0.850 51.199 52.037 0.020 0.000 0.789 80 A CB 1.265 20.271 19.000 0.009 0.000 1.325 80 A HN 0.646 nan 8.150 nan 0.000 0.437 81 K N 0.472 120.897 120.400 0.041 0.000 2.477 81 K HA 0.470 4.784 4.320 -0.010 0.000 0.255 81 K C -1.233 175.398 176.600 0.051 0.000 0.952 81 K CA -0.798 55.515 56.287 0.043 0.000 0.826 81 K CB 1.959 34.478 32.500 0.031 0.000 1.331 81 K HN 0.684 nan 8.250 nan 0.000 0.437 82 L N -0.407 120.848 121.223 0.053 0.000 2.456 82 L HA 0.329 4.663 4.340 -0.010 0.000 0.272 82 L C -0.334 176.525 176.870 -0.018 0.000 1.189 82 L CA -0.353 54.514 54.840 0.044 0.000 0.846 82 L CB -0.232 41.866 42.059 0.065 0.000 1.111 82 L HN 0.270 nan 8.230 nan 0.000 0.475 83 L N 3.575 124.773 121.223 -0.042 0.000 2.260 83 L HA 0.368 4.703 4.340 -0.010 0.000 0.289 83 L C 0.767 177.536 176.870 -0.168 0.000 1.057 83 L CA 0.528 55.317 54.840 -0.085 0.000 0.811 83 L CB 0.915 42.925 42.059 -0.080 0.000 1.184 83 L HN 1.014 nan 8.230 nan 0.000 0.429 84 S N 2.656 118.263 115.700 -0.156 0.000 2.550 84 S HA 0.018 4.482 4.470 -0.010 0.000 0.285 84 S C 1.630 176.094 174.600 -0.226 0.000 1.326 84 S CA -0.215 57.868 58.200 -0.194 0.000 1.037 84 S CB 0.506 63.627 63.200 -0.132 0.000 0.838 84 S HN 0.406 nan 8.310 nan 0.000 0.519 85 V N 2.249 121.993 119.914 -0.283 0.000 2.233 85 V HA -0.301 3.813 4.120 -0.010 0.000 0.252 85 V C 2.601 178.579 176.094 -0.193 0.000 1.063 85 V CA 2.519 64.647 62.300 -0.286 0.000 1.032 85 V CB -1.857 29.770 31.823 -0.327 0.000 0.645 85 V HN 1.054 nan 8.190 nan 0.000 0.446 86 E N 0.458 120.567 120.200 -0.151 0.000 2.068 86 E HA -0.326 4.018 4.350 -0.010 0.000 0.207 86 E C 2.241 178.767 176.600 -0.124 0.000 1.032 86 E CA 2.339 58.669 56.400 -0.116 0.000 0.839 86 E CB -0.220 29.426 29.700 -0.090 0.000 0.758 86 E HN 0.824 nan 8.360 nan 0.000 0.457 87 E N 0.135 120.254 120.200 -0.135 0.000 2.085 87 E HA -0.219 4.125 4.350 -0.010 0.000 0.194 87 E C 2.150 178.633 176.600 -0.195 0.000 0.994 87 E CA 0.887 57.194 56.400 -0.155 0.000 0.801 87 E CB -0.252 29.357 29.700 -0.151 0.000 0.743 87 E HN 0.383 nan 8.360 nan 0.000 0.453 88 A N 1.464 124.172 122.820 -0.188 0.000 1.883 88 A HA -0.214 4.100 4.320 -0.010 0.000 0.217 88 A C 2.528 180.022 177.584 -0.150 0.000 1.186 88 A CA 1.531 53.459 52.037 -0.182 0.000 0.624 88 A CB -1.031 17.870 19.000 -0.164 0.000 0.822 88 A HN 0.408 nan 8.150 nan 0.000 0.444 89 C N -0.564 118.660 119.300 -0.126 0.000 2.425 89 C HA -0.080 4.374 4.460 -0.010 0.000 0.277 89 C C 2.657 177.588 174.990 -0.099 0.000 1.280 89 C CA 1.109 60.073 59.018 -0.090 0.000 1.744 89 C CB -1.139 26.554 27.740 -0.078 0.000 1.989 89 C HN 0.595 nan 8.230 nan 0.000 0.491 90 K N 1.016 121.343 120.400 -0.123 0.000 2.009 90 K HA -0.123 4.191 4.320 -0.010 0.000 0.210 90 K C 1.646 178.154 176.600 -0.154 0.000 1.049 90 K CA 1.266 57.478 56.287 -0.126 0.000 0.929 90 K CB -0.417 32.002 32.500 -0.134 0.000 0.714 90 K HN 0.516 nan 8.250 nan 0.000 0.440 91 L N 1.427 122.520 121.223 -0.216 0.000 2.642 91 L HA -0.065 4.269 4.340 -0.010 0.000 0.236 91 L C 0.463 177.225 176.870 -0.180 0.000 1.169 91 L CA 0.371 55.056 54.840 -0.258 0.000 0.851 91 L CB -0.905 40.902 42.059 -0.421 0.000 0.968 91 L HN 0.088 nan 8.230 nan 0.000 0.453 92 T N 2.250 116.729 114.554 -0.125 0.000 2.749 92 T HA 0.243 4.587 4.350 -0.010 0.000 0.295 92 T C -2.149 172.510 174.700 -0.068 0.000 0.936 92 T CA -1.145 60.907 62.100 -0.080 0.000 1.060 92 T CB 0.953 69.796 68.868 -0.042 0.000 0.904 92 T HN -0.007 nan 8.240 nan 0.000 0.500 93 P HA 0.237 nan 4.420 nan 0.000 0.271 93 P C -2.514 174.789 177.300 0.004 0.000 1.216 93 P CA -1.776 61.316 63.100 -0.014 0.000 0.776 93 P CB 0.276 31.970 31.700 -0.010 0.000 0.881 94 P HA 0.091 nan 4.420 nan 0.000 0.258 94 P C 0.323 177.417 177.300 -0.343 0.000 1.559 94 P CA 0.706 63.716 63.100 -0.151 0.000 0.855 94 P CB -0.339 31.252 31.700 -0.182 0.000 1.594 95 H N -3.433 115.602 119.070 -0.059 0.000 3.535 95 H HA 0.212 4.762 4.556 -0.010 0.000 0.260 95 H C 0.442 175.726 175.328 -0.073 0.000 1.173 95 H CA -0.119 55.893 56.048 -0.060 0.000 1.168 95 H CB 0.614 30.337 29.762 -0.064 0.000 1.568 95 H HN 0.045 nan 8.280 nan 0.000 0.602 96 S N 1.307 117.019 115.700 0.020 0.000 2.566 96 S HA 0.257 4.721 4.470 -0.010 0.000 0.280 96 S C 0.581 175.152 174.600 -0.048 0.000 1.343 96 S CA -0.264 57.914 58.200 -0.036 0.000 1.036 96 S CB 0.564 63.745 63.200 -0.031 0.000 0.866 96 S HN 0.443 nan 8.310 nan 0.000 0.526 97 A N 3.636 126.405 122.820 -0.084 0.000 2.520 97 A HA 0.243 4.557 4.320 -0.010 0.000 0.245 97 A C 0.474 178.050 177.584 -0.013 0.000 1.072 97 A CA -0.294 51.719 52.037 -0.039 0.000 0.761 97 A CB -0.134 18.849 19.000 -0.029 0.000 1.004 97 A HN 0.785 nan 8.150 nan 0.000 0.499 98 K N 2.147 122.529 120.400 -0.029 0.000 2.286 98 K HA 0.328 4.642 4.320 -0.010 0.000 0.256 98 K C 0.450 176.984 176.600 -0.110 0.000 0.999 98 K CA -0.027 56.209 56.287 -0.085 0.000 0.908 98 K CB 0.234 32.682 32.500 -0.086 0.000 0.981 98 K HN 0.450 nan 8.250 nan 0.000 0.500 99 S N -0.040 115.491 115.700 -0.281 0.000 2.592 99 S HA 0.047 4.511 4.470 -0.010 0.000 0.271 99 S C 0.420 174.902 174.600 -0.197 0.000 1.326 99 S CA -0.669 57.353 58.200 -0.297 0.000 1.024 99 S CB 0.492 63.159 63.200 -0.889 0.000 0.921 99 S HN 0.609 nan 8.310 nan 0.000 0.527 100 K N 2.747 123.061 120.400 -0.145 0.000 2.522 100 K HA 0.065 4.379 4.320 -0.010 0.000 0.194 100 K C -0.496 175.807 176.600 -0.494 0.000 1.026 100 K CA 0.471 56.571 56.287 -0.311 0.000 1.119 100 K CB -0.139 32.127 32.500 -0.389 0.000 0.856 100 K HN 0.602 nan 8.250 nan 0.000 0.513 101 F N 0.014 119.818 119.950 -0.242 0.000 2.850 101 F HA 0.228 4.749 4.527 -0.010 0.000 0.306 101 F C 1.422 177.184 175.800 -0.064 0.000 1.162 101 F CA -0.281 57.617 58.000 -0.171 0.000 1.327 101 F CB 0.877 39.679 39.000 -0.330 0.000 0.953 101 F HN 0.169 nan 8.300 nan 0.000 0.507 102 G N 0.341 109.152 108.800 0.019 0.000 2.454 102 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.225 102 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.225 102 G C 0.175 175.123 174.900 0.079 0.000 1.138 102 G CA 0.196 45.337 45.100 0.068 0.000 0.667 102 G HN 0.469 nan 8.290 nan 0.000 0.512 103 Y N 1.323 121.640 120.300 0.027 0.000 2.323 103 Y HA 0.740 5.284 4.550 -0.010 0.000 0.331 103 Y C 0.794 176.704 175.900 0.017 0.000 1.092 103 Y CA -0.785 57.326 58.100 0.018 0.000 1.150 103 Y CB 1.231 39.701 38.460 0.018 0.000 1.200 103 Y HN 0.459 nan 8.280 nan 0.000 0.472 104 G N 0.995 109.802 108.800 0.011 0.000 2.671 104 G HA2 0.455 4.410 3.960 -0.010 0.000 0.275 104 G HA3 0.455 4.410 3.960 -0.010 0.000 0.275 104 G C 0.604 175.522 174.900 0.029 0.000 1.368 104 G CA -0.766 44.305 45.100 -0.047 0.000 1.044 104 G HN 0.992 nan 8.290 nan 0.000 0.543 105 A N -0.205 122.612 122.820 -0.005 0.000 1.873 105 A HA -0.103 4.212 4.320 -0.010 0.000 0.218 105 A C 2.269 179.860 177.584 0.012 0.000 1.193 105 A CA 2.349 54.388 52.037 0.002 0.000 0.629 105 A CB -0.653 18.324 19.000 -0.038 0.000 0.826 105 A HN 0.639 nan 8.150 nan 0.000 0.447 106 K N 0.019 120.416 120.400 -0.006 0.000 2.009 106 K HA -0.173 4.141 4.320 -0.010 0.000 0.210 106 K C 1.635 178.247 176.600 0.019 0.000 1.049 106 K CA 1.585 57.868 56.287 -0.007 0.000 0.929 106 K CB -0.512 31.977 32.500 -0.018 0.000 0.714 106 K HN 0.539 nan 8.250 nan 0.000 0.440 107 D N 0.868 121.299 120.400 0.052 0.000 2.190 107 D HA -0.157 4.477 4.640 -0.010 0.000 0.200 107 D C 1.970 178.306 176.300 0.059 0.000 0.992 107 D CA 1.282 55.321 54.000 0.065 0.000 0.854 107 D CB -0.145 40.728 40.800 0.121 0.000 0.936 107 D HN 0.015 nan 8.370 nan 0.000 0.462 108 V N 0.921 120.896 119.914 0.101 0.000 2.515 108 V HA -0.197 3.917 4.120 -0.010 0.000 0.250 108 V C 2.500 178.599 176.094 0.008 0.000 1.058 108 V CA 1.367 63.714 62.300 0.078 0.000 1.064 108 V CB -0.427 31.466 31.823 0.117 0.000 0.675 108 V HN 0.110 nan 8.190 nan 0.000 0.461 109 R N 0.178 120.677 120.500 -0.001 0.000 2.127 109 R HA -0.035 4.300 4.340 -0.010 0.000 0.217 109 R C 1.863 178.146 176.300 -0.028 0.000 1.074 109 R CA 0.958 57.042 56.100 -0.026 0.000 0.991 109 R CB -0.035 30.245 30.300 -0.032 0.000 0.895 109 R HN 0.506 nan 8.270 nan 0.000 0.450 110 N N 0.792 119.481 118.700 -0.018 0.000 2.515 110 N HA -0.003 4.731 4.740 -0.010 0.000 0.185 110 N C 0.155 175.650 175.510 -0.025 0.000 1.109 110 N CA 0.502 53.540 53.050 -0.019 0.000 0.903 110 N CB 0.157 38.638 38.487 -0.011 0.000 0.969 110 N HN 0.174 nan 8.380 nan 0.000 0.450 111 L N 0.411 121.615 121.223 -0.032 0.000 3.600 111 L HA -0.201 4.133 4.340 -0.010 0.000 0.424 111 L C -0.793 176.053 176.870 -0.039 0.000 1.260 111 L CA -0.149 54.666 54.840 -0.042 0.000 0.883 111 L CB -2.159 39.875 42.059 -0.041 0.000 1.895 111 L HN 0.045 nan 8.230 nan 0.000 0.827 112 S N -0.382 115.295 115.700 -0.039 0.000 2.572 112 S HA 0.175 4.639 4.470 -0.010 0.000 0.279 112 S C 1.415 175.980 174.600 -0.059 0.000 1.341 112 S CA 0.100 58.279 58.200 -0.036 0.000 1.043 112 S CB 1.705 64.896 63.200 -0.015 0.000 0.887 112 S HN 0.594 nan 8.310 nan 0.000 0.516 113 S N 2.939 118.615 115.700 -0.040 0.000 2.383 113 S HA -0.254 4.210 4.470 -0.010 0.000 0.229 113 S C 1.711 176.271 174.600 -0.067 0.000 1.030 113 S CA 1.332 59.508 58.200 -0.041 0.000 1.002 113 S CB -0.525 62.662 63.200 -0.021 0.000 0.829 113 S HN 0.844 nan 8.310 nan 0.000 0.467 114 K N 1.975 122.335 120.400 -0.068 0.000 2.097 114 K HA 0.134 4.448 4.320 -0.010 0.000 0.205 114 K C 2.322 178.706 176.600 -0.359 0.000 1.050 114 K CA 1.167 57.398 56.287 -0.093 0.000 0.938 114 K CB -0.682 31.828 32.500 0.018 0.000 0.718 114 K HN 0.421 nan 8.250 nan 0.000 0.442 115 A N 2.524 125.083 122.820 -0.435 0.000 1.826 115 A HA -0.073 4.241 4.320 -0.010 0.000 0.214 115 A C 2.447 179.753 177.584 -0.463 0.000 1.212 115 A CA 1.613 53.171 52.037 -0.799 0.000 0.605 115 A CB -1.004 17.791 19.000 -0.342 0.000 0.861 115 A HN 0.263 nan 8.150 nan 0.000 0.447 116 V N -0.456 119.326 119.914 -0.221 0.000 3.026 116 V HA -0.179 3.935 4.120 -0.010 0.000 0.265 116 V C 1.618 177.704 176.094 -0.013 0.000 1.121 116 V CA 2.577 64.804 62.300 -0.121 0.000 1.142 116 V CB -1.042 30.753 31.823 -0.047 0.000 0.730 116 V HN 0.482 nan 8.190 nan 0.000 0.503 117 N N -0.000 118.664 118.700 -0.059 0.000 2.220 117 N HA -0.097 4.638 4.740 -0.010 0.000 0.182 117 N C 1.856 177.355 175.510 -0.018 0.000 1.023 117 N CA 1.710 54.760 53.050 -0.000 0.000 0.856 117 N CB -0.633 37.841 38.487 -0.021 0.000 0.997 117 N HN 0.761 nan 8.380 nan 0.000 0.429 118 H N 1.178 120.126 119.070 -0.203 0.000 2.321 118 H HA -0.061 4.489 4.556 -0.010 0.000 0.300 118 H C 1.652 176.901 175.328 -0.132 0.000 1.087 118 H CA 1.219 57.151 56.048 -0.192 0.000 1.319 118 H CB 0.193 29.812 29.762 -0.239 0.000 1.379 118 H HN -0.002 nan 8.280 nan 0.000 0.501 119 I N 0.970 121.475 120.570 -0.109 0.000 2.145 119 I HA -0.294 3.871 4.170 -0.010 0.000 0.244 119 I C 2.229 178.280 176.117 -0.109 0.000 1.075 119 I CA 1.490 62.725 61.300 -0.108 0.000 1.332 119 I CB -1.890 36.009 38.000 -0.169 0.000 1.033 119 I HN 0.363 nan 8.210 nan 0.000 0.410 120 H N 0.338 119.354 119.070 -0.090 0.000 2.518 120 H HA -0.090 4.460 4.556 -0.010 0.000 0.289 120 H C 2.418 177.742 175.328 -0.007 0.000 1.051 120 H CA 1.362 57.389 56.048 -0.036 0.000 1.280 120 H CB 0.218 29.944 29.762 -0.059 0.000 1.380 120 H HN 0.467 nan 8.280 nan 0.000 0.566 121 S N -0.546 115.145 115.700 -0.014 0.000 2.356 121 S HA -0.107 4.357 4.470 -0.010 0.000 0.219 121 S C 2.250 176.771 174.600 -0.131 0.000 1.036 121 S CA 0.922 59.058 58.200 -0.107 0.000 0.965 121 S CB -0.660 62.387 63.200 -0.254 0.000 0.864 121 S HN 0.147 nan 8.310 nan 0.000 0.471 122 V N 1.166 120.934 119.914 -0.243 0.000 2.282 122 V HA -0.192 3.922 4.120 -0.010 0.000 0.249 122 V C 2.294 178.385 176.094 -0.005 0.000 1.057 122 V CA 2.094 64.302 62.300 -0.153 0.000 1.032 122 V CB -1.365 30.391 31.823 -0.113 0.000 0.645 122 V HN 0.681 nan 8.190 nan 0.000 0.447 123 W N 1.046 122.276 121.300 -0.116 0.000 2.333 123 W HA -0.206 4.449 4.660 -0.010 0.000 0.316 123 W C 2.602 179.096 176.519 -0.042 0.000 1.215 123 W CA 2.266 59.571 57.345 -0.067 0.000 1.278 123 W CB -0.262 29.161 29.460 -0.061 0.000 1.154 123 W HN 0.201 nan 8.180 nan 0.000 0.486 124 K N 0.228 120.720 120.400 0.154 0.000 2.063 124 K HA -0.254 4.060 4.320 -0.010 0.000 0.208 124 K C 1.637 178.201 176.600 -0.059 0.000 1.048 124 K CA 2.246 58.565 56.287 0.053 0.000 0.928 124 K CB -0.562 31.982 32.500 0.073 0.000 0.713 124 K HN 0.117 nan 8.250 nan 0.000 0.442 125 D N 0.050 120.410 120.400 -0.066 0.000 2.123 125 D HA -0.135 4.499 4.640 -0.010 0.000 0.200 125 D C 1.852 178.074 176.300 -0.129 0.000 0.976 125 D CA 0.554 54.504 54.000 -0.083 0.000 0.831 125 D CB 0.123 40.880 40.800 -0.072 0.000 0.974 125 D HN -0.039 nan 8.370 nan 0.000 0.469 126 L N 0.286 121.397 121.223 -0.186 0.000 2.079 126 L HA -0.086 4.248 4.340 -0.010 0.000 0.210 126 L C 2.245 178.939 176.870 -0.293 0.000 1.081 126 L CA 1.309 55.998 54.840 -0.252 0.000 0.752 126 L CB -0.811 41.035 42.059 -0.357 0.000 0.896 126 L HN 0.256 nan 8.230 nan 0.000 0.433 127 L N -1.471 119.546 121.223 -0.343 0.000 2.131 127 L HA -0.135 4.199 4.340 -0.010 0.000 0.206 127 L C 2.392 179.170 176.870 -0.154 0.000 1.087 127 L CA 0.839 55.512 54.840 -0.279 0.000 0.767 127 L CB -0.187 41.700 42.059 -0.287 0.000 0.917 127 L HN 0.268 nan 8.230 nan 0.000 0.441 128 E N -0.796 119.332 120.200 -0.119 0.000 2.047 128 E HA -0.157 4.188 4.350 -0.010 0.000 0.191 128 E C 0.304 176.865 176.600 -0.065 0.000 0.987 128 E CA 0.754 57.110 56.400 -0.074 0.000 0.799 128 E CB 0.115 29.784 29.700 -0.053 0.000 0.752 128 E HN 0.230 nan 8.360 nan 0.000 0.449 129 D N -0.594 119.762 120.400 -0.073 0.000 2.308 129 D HA 0.106 4.740 4.640 -0.010 0.000 0.242 129 D C -0.612 175.646 176.300 -0.070 0.000 1.059 129 D CA -0.319 53.646 54.000 -0.058 0.000 0.830 129 D CB 1.537 42.312 40.800 -0.043 0.000 1.161 129 D HN -0.198 nan 8.370 nan 0.000 0.494 130 T N 1.792 116.312 114.554 -0.056 0.000 3.252 130 T HA 0.200 4.544 4.350 -0.010 0.000 0.286 130 T C 1.095 175.771 174.700 -0.040 0.000 1.013 130 T CA 0.123 62.188 62.100 -0.058 0.000 0.914 130 T CB 0.056 68.891 68.868 -0.056 0.000 1.131 130 T HN 0.374 nan 8.240 nan 0.000 0.529 131 V N -3.319 116.576 119.914 -0.031 0.000 3.332 131 V HA 0.316 4.430 4.120 -0.010 0.000 0.263 131 V C 0.478 176.568 176.094 -0.007 0.000 1.562 131 V CA -0.231 62.059 62.300 -0.017 0.000 1.040 131 V CB -0.282 31.533 31.823 -0.014 0.000 0.857 131 V HN 0.177 nan 8.190 nan 0.000 0.428 132 T N 4.984 119.533 114.554 -0.009 0.000 2.784 132 T HA 0.324 4.669 4.350 -0.010 0.000 0.291 132 T C -2.417 172.292 174.700 0.014 0.000 0.942 132 T CA -0.194 61.910 62.100 0.006 0.000 1.161 132 T CB 0.638 69.510 68.868 0.007 0.000 0.885 132 T HN 0.354 nan 8.240 nan 0.000 0.534 133 P HA 0.064 nan 4.420 nan 0.000 0.264 133 P C -0.354 176.965 177.300 0.031 0.000 1.179 133 P CA 0.197 63.329 63.100 0.055 0.000 0.763 133 P CB 0.333 32.114 31.700 0.135 0.000 0.806 134 I N 1.552 122.125 120.570 0.005 0.000 2.412 134 I HA 0.248 4.412 4.170 -0.010 0.000 0.296 134 I C 0.733 176.854 176.117 0.006 0.000 0.987 134 I CA -0.869 60.438 61.300 0.010 0.000 1.180 134 I CB 1.366 39.363 38.000 -0.005 0.000 1.340 134 I HN 0.259 nan 8.210 nan 0.000 0.455 135 D N 3.885 124.301 120.400 0.028 0.000 2.400 135 D HA 0.214 4.849 4.640 -0.010 0.000 0.238 135 D C -0.260 176.024 176.300 -0.026 0.000 1.157 135 D CA 0.550 54.553 54.000 0.005 0.000 0.889 135 D CB 0.831 41.644 40.800 0.021 0.000 1.199 135 D HN 0.702 nan 8.370 nan 0.000 0.436 136 T N -1.050 113.459 114.554 -0.074 0.000 2.883 136 T HA 0.642 4.986 4.350 -0.010 0.000 0.296 136 T C -0.399 174.170 174.700 -0.218 0.000 1.117 136 T CA -0.939 61.078 62.100 -0.138 0.000 1.006 136 T CB 1.583 70.389 68.868 -0.104 0.000 1.191 136 T HN 0.224 nan 8.240 nan 0.000 0.508 137 T N 1.713 115.995 114.554 -0.453 0.000 2.918 137 T HA 0.714 5.058 4.350 -0.010 0.000 0.286 137 T C -0.777 173.688 174.700 -0.391 0.000 1.026 137 T CA -0.736 61.083 62.100 -0.469 0.000 1.031 137 T CB 1.099 69.530 68.868 -0.729 0.000 1.046 137 T HN 0.777 nan 8.240 nan 0.000 0.479 138 I N 2.818 123.295 120.570 -0.155 0.000 2.582 138 I HA 0.593 4.757 4.170 -0.010 0.000 0.292 138 I C -1.433 174.714 176.117 0.050 0.000 1.066 138 I CA -0.991 60.304 61.300 -0.009 0.000 1.053 138 I CB 1.184 39.222 38.000 0.063 0.000 1.241 138 I HN 0.498 nan 8.210 nan 0.000 0.421 139 M N 5.915 125.587 119.600 0.120 0.000 2.618 139 M HA 0.511 4.985 4.480 -0.010 0.000 0.281 139 M C -0.851 175.505 176.300 0.092 0.000 1.267 139 M CA -0.710 54.658 55.300 0.115 0.000 0.845 139 M CB 1.798 34.505 32.600 0.179 0.000 1.732 139 M HN 0.573 nan 8.290 nan 0.000 0.461 140 A N 1.679 124.537 122.820 0.063 0.000 2.269 140 A HA 0.458 4.772 4.320 -0.010 0.000 0.302 140 A C -0.057 177.565 177.584 0.063 0.000 1.266 140 A CA -0.437 51.630 52.037 0.050 0.000 0.894 140 A CB 0.272 19.288 19.000 0.027 0.000 1.147 140 A HN 0.744 nan 8.150 nan 0.000 0.537 141 K N 1.998 122.440 120.400 0.070 0.000 2.355 141 K HA 0.084 4.398 4.320 -0.010 0.000 0.270 141 K C -0.425 176.194 176.600 0.031 0.000 1.003 141 K CA 0.103 56.423 56.287 0.054 0.000 0.957 141 K CB 0.359 32.897 32.500 0.064 0.000 0.939 141 K HN 0.795 nan 8.250 nan 0.000 0.482 142 N N 4.044 122.738 118.700 -0.011 0.000 2.621 142 N HA 0.074 4.808 4.740 -0.010 0.000 0.237 142 N C -1.108 174.298 175.510 -0.174 0.000 0.997 142 N CA -0.307 52.707 53.050 -0.060 0.000 0.918 142 N CB 1.089 39.554 38.487 -0.038 0.000 1.122 142 N HN 0.571 nan 8.380 nan 0.000 0.510 143 E N 0.026 120.074 120.200 -0.253 0.000 2.367 143 E HA 0.420 4.764 4.350 -0.010 0.000 0.273 143 E C -0.795 175.348 176.600 -0.761 0.000 0.903 143 E CA -0.991 55.125 56.400 -0.474 0.000 0.764 143 E CB 2.201 31.649 29.700 -0.419 0.000 1.252 143 E HN 0.091 nan 8.360 nan 0.000 0.446 144 V N 0.744 120.097 119.914 -0.935 0.000 2.716 144 V HA 0.732 4.846 4.120 -0.010 0.000 0.304 144 V C -1.273 174.121 176.094 -1.167 0.000 1.053 144 V CA -0.168 61.548 62.300 -0.974 0.000 0.984 144 V CB 0.420 31.724 31.823 -0.864 0.000 1.021 144 V HN 0.755 nan 8.190 nan 0.000 0.467 145 F N 2.637 122.214 119.950 -0.622 0.000 2.894 145 F HA 0.723 5.244 4.527 -0.009 0.000 0.332 145 F C -0.097 175.422 175.800 -0.469 0.000 1.192 145 F CA -0.661 57.026 58.000 -0.521 0.000 0.980 145 F CB 1.533 40.195 39.000 -0.563 0.000 1.448 145 F HN 0.799 nan 8.300 nan 0.000 0.514 146 C N 2.174 121.491 119.300 0.028 0.000 2.456 146 C HA 0.759 5.213 4.460 -0.010 0.000 0.325 146 C C -0.235 174.904 174.990 0.249 0.000 1.217 146 C CA -0.789 58.293 59.018 0.106 0.000 1.687 146 C CB 0.472 28.263 27.740 0.085 0.000 2.270 146 C HN 0.689 nan 8.230 nan 0.000 0.499 147 V N 5.054 125.182 119.914 0.358 0.000 2.814 147 V HA 0.157 4.271 4.120 -0.010 0.000 0.307 147 V C 0.389 176.586 176.094 0.171 0.000 1.089 147 V CA 0.214 62.714 62.300 0.332 0.000 1.212 147 V CB 0.106 32.041 31.823 0.187 0.000 0.912 147 V HN 1.042 nan 8.190 nan 0.000 0.497 148 Q N 5.715 125.589 119.800 0.124 0.000 2.348 148 Q HA 0.011 4.345 4.340 -0.010 0.000 0.331 148 Q C -1.245 174.779 176.000 0.040 0.000 1.099 148 Q CA -0.021 55.814 55.803 0.054 0.000 1.021 148 Q CB 0.685 29.437 28.738 0.022 0.000 1.166 148 Q HN 0.761 nan 8.270 nan 0.000 0.393 149 P HA -0.283 nan 4.420 nan 0.000 0.224 149 P C -0.686 176.625 177.300 0.019 0.000 1.153 149 P CA 1.681 64.792 63.100 0.018 0.000 0.947 149 P CB -0.210 31.492 31.700 0.005 0.000 0.790 150 E N 1.126 121.332 120.200 0.011 0.000 2.366 150 E HA 0.020 4.364 4.350 -0.010 0.000 0.266 150 E C 0.130 176.735 176.600 0.009 0.000 1.015 150 E CA -0.351 56.054 56.400 0.007 0.000 0.906 150 E CB 0.294 29.995 29.700 0.001 0.000 0.979 150 E HN 0.176 nan 8.360 nan 0.000 0.443 151 K N 2.178 122.583 120.400 0.007 0.000 2.320 151 K HA -0.021 4.293 4.320 -0.010 0.000 0.273 151 K C 0.375 176.972 176.600 -0.004 0.000 1.146 151 K CA 0.997 57.286 56.287 0.004 0.000 1.144 151 K CB -0.386 32.113 32.500 -0.001 0.000 0.878 151 K HN 0.838 nan 8.250 nan 0.000 0.458 152 G N 2.541 111.338 108.800 -0.005 0.000 1.800 152 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.054 152 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.054 152 G C 0.108 174.992 174.900 -0.027 0.000 0.844 152 G CA -0.343 44.744 45.100 -0.021 0.000 1.105 152 G HN 0.789 nan 8.290 nan 0.000 0.327 153 G N 1.114 109.901 108.800 -0.022 0.000 2.945 153 G HA2 0.194 4.148 3.960 -0.010 0.000 0.315 153 G HA3 0.194 4.148 3.960 -0.010 0.000 0.315 153 G C 0.101 174.986 174.900 -0.026 0.000 0.237 153 G CA 1.321 46.407 45.100 -0.022 0.000 1.217 153 G HN 0.637 nan 8.290 nan 0.000 0.242 154 R N 1.924 122.386 120.500 -0.063 0.000 2.574 154 R HA 0.276 4.610 4.340 -0.010 0.000 0.288 154 R C -0.485 175.801 176.300 -0.024 0.000 1.004 154 R CA -1.023 55.006 56.100 -0.119 0.000 0.895 154 R CB 1.482 31.562 30.300 -0.367 0.000 1.191 154 R HN 0.450 nan 8.270 nan 0.000 0.444 155 K N 4.070 124.534 120.400 0.106 0.000 2.276 155 K HA 0.239 4.554 4.320 -0.010 0.000 0.283 155 K C -2.181 174.478 176.600 0.097 0.000 1.044 155 K CA -1.379 54.929 56.287 0.036 0.000 0.944 155 K CB 0.647 33.063 32.500 -0.139 0.000 1.012 155 K HN 0.264 nan 8.250 nan 0.000 0.472 156 P HA 0.073 nan 4.420 nan 0.000 0.274 156 P C -0.616 176.738 177.300 0.089 0.000 1.231 156 P CA -0.486 62.646 63.100 0.052 0.000 0.790 156 P CB 0.911 32.618 31.700 0.011 0.000 0.951 157 A N 3.667 126.545 122.820 0.096 0.000 2.567 157 A HA 0.007 4.321 4.320 -0.010 0.000 0.236 157 A C 0.642 178.282 177.584 0.094 0.000 1.088 157 A CA 0.388 52.490 52.037 0.109 0.000 0.776 157 A CB -0.220 18.824 19.000 0.074 0.000 1.033 157 A HN 0.494 nan 8.150 nan 0.000 0.513 158 R N -0.025 120.542 120.500 0.112 0.000 2.474 158 R HA 0.457 4.791 4.340 -0.010 0.000 0.295 158 R C -1.011 175.347 176.300 0.097 0.000 0.980 158 R CA -0.490 55.677 56.100 0.112 0.000 0.934 158 R CB 0.995 31.376 30.300 0.135 0.000 1.101 158 R HN 0.662 nan 8.270 nan 0.000 0.469 159 L N 5.235 126.518 121.223 0.100 0.000 2.262 159 L HA 0.410 4.744 4.340 -0.010 0.000 0.288 159 L C 0.349 177.310 176.870 0.152 0.000 1.035 159 L CA -0.694 54.208 54.840 0.103 0.000 0.820 159 L CB 0.972 43.073 42.059 0.070 0.000 1.204 159 L HN 0.457 nan 8.230 nan 0.000 0.424 160 I N 3.737 124.410 120.570 0.172 0.000 2.612 160 I HA 0.402 4.567 4.170 -0.010 0.000 0.295 160 I C -0.425 175.856 176.117 0.273 0.000 1.011 160 I CA -0.147 61.289 61.300 0.227 0.000 1.326 160 I CB 1.671 39.808 38.000 0.229 0.000 1.427 160 I HN 0.255 nan 8.210 nan 0.000 0.537 161 V N 7.662 127.753 119.914 0.295 0.000 2.567 161 V HA 0.472 4.586 4.120 -0.010 0.000 0.298 161 V C -0.975 175.292 176.094 0.288 0.000 1.047 161 V CA -0.454 61.967 62.300 0.203 0.000 0.880 161 V CB 1.067 32.983 31.823 0.155 0.000 1.009 161 V HN 0.595 nan 8.190 nan 0.000 0.429 162 F N 4.955 124.953 119.950 0.082 0.000 2.601 162 F HA 0.938 5.459 4.527 -0.010 0.000 0.309 162 F C -2.792 173.055 175.800 0.078 0.000 1.089 162 F CA -2.422 55.629 58.000 0.084 0.000 0.940 162 F CB 1.676 40.721 39.000 0.076 0.000 1.273 162 F HN 0.313 nan 8.300 nan 0.000 0.450 163 P HA 0.136 nan 4.420 nan 0.000 0.312 163 P C -1.174 176.247 177.300 0.201 0.000 1.307 163 P CA 0.042 63.214 63.100 0.120 0.000 0.738 163 P CB 0.750 32.531 31.700 0.135 0.000 1.422 164 D N -2.051 118.466 120.400 0.196 0.000 2.229 164 D HA 0.119 4.753 4.640 -0.010 0.000 0.249 164 D C 1.261 177.699 176.300 0.230 0.000 1.027 164 D CA -0.599 53.544 54.000 0.237 0.000 0.923 164 D CB 0.429 41.419 40.800 0.317 0.000 1.174 164 D HN 0.022 nan 8.370 nan 0.000 0.443 165 L N 3.383 124.717 121.223 0.185 0.000 2.054 165 L HA -0.106 4.228 4.340 -0.010 0.000 0.220 165 L C 2.008 179.006 176.870 0.214 0.000 1.081 165 L CA 2.738 57.665 54.840 0.145 0.000 0.780 165 L CB -1.213 40.858 42.059 0.021 0.000 0.893 165 L HN 0.709 nan 8.230 nan 0.000 0.438 166 G N -1.777 107.203 108.800 0.300 0.000 2.432 166 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.219 166 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.219 166 G C 1.554 176.581 174.900 0.211 0.000 1.135 166 G CA 0.977 46.290 45.100 0.355 0.000 0.767 166 G HN 0.381 nan 8.290 nan 0.000 0.550 167 V N 0.342 120.373 119.914 0.194 0.000 2.307 167 V HA -0.122 3.992 4.120 -0.010 0.000 0.245 167 V C 2.855 179.040 176.094 0.153 0.000 1.045 167 V CA 1.994 64.382 62.300 0.145 0.000 1.024 167 V CB -0.493 31.407 31.823 0.127 0.000 0.651 167 V HN 0.270 nan 8.190 nan 0.000 0.449 168 R N -0.354 120.244 120.500 0.164 0.000 2.113 168 R HA -0.186 4.148 4.340 -0.010 0.000 0.244 168 R C 2.220 178.594 176.300 0.122 0.000 1.142 168 R CA 1.911 58.100 56.100 0.150 0.000 0.953 168 R CB -0.707 29.675 30.300 0.138 0.000 0.860 168 R HN 0.390 nan 8.270 nan 0.000 0.438 169 V N -0.279 119.702 119.914 0.111 0.000 2.332 169 V HA -0.352 3.762 4.120 -0.010 0.000 0.248 169 V C 2.361 178.494 176.094 0.065 0.000 1.055 169 V CA 1.758 64.094 62.300 0.060 0.000 1.038 169 V CB -0.385 31.465 31.823 0.045 0.000 0.651 169 V HN 0.553 nan 8.190 nan 0.000 0.450 170 C N -0.507 118.868 119.300 0.127 0.000 2.440 170 C HA -0.118 4.337 4.460 -0.010 0.000 0.278 170 C C 2.648 177.790 174.990 0.252 0.000 1.295 170 C CA 0.757 59.913 59.018 0.230 0.000 1.738 170 C CB -0.926 26.997 27.740 0.305 0.000 1.987 170 C HN 0.615 nan 8.230 nan 0.000 0.492 171 E N 0.808 121.125 120.200 0.196 0.000 2.058 171 E HA -0.263 4.081 4.350 -0.010 0.000 0.194 171 E C 2.103 178.821 176.600 0.197 0.000 0.997 171 E CA 1.426 57.954 56.400 0.213 0.000 0.801 171 E CB -0.134 29.702 29.700 0.225 0.000 0.746 171 E HN 0.568 nan 8.360 nan 0.000 0.450 172 K N 0.403 120.894 120.400 0.152 0.000 2.009 172 K HA -0.161 4.154 4.320 -0.010 0.000 0.210 172 K C 2.121 178.784 176.600 0.104 0.000 1.049 172 K CA 1.569 57.935 56.287 0.130 0.000 0.929 172 K CB -0.147 32.366 32.500 0.021 0.000 0.714 172 K HN 0.073 nan 8.250 nan 0.000 0.440 173 M N -0.280 119.347 119.600 0.044 0.000 2.088 173 M HA -0.251 4.224 4.480 -0.010 0.000 0.256 173 M C 2.189 178.548 176.300 0.098 0.000 1.071 173 M CA 2.137 57.416 55.300 -0.034 0.000 1.097 173 M CB -0.313 32.123 32.600 -0.273 0.000 1.315 173 M HN 0.273 nan 8.290 nan 0.000 0.406 174 A N -1.353 121.621 122.820 0.258 0.000 2.178 174 A HA 0.180 4.495 4.320 -0.010 0.000 0.211 174 A C 1.787 179.461 177.584 0.150 0.000 1.157 174 A CA 0.694 52.893 52.037 0.270 0.000 0.780 174 A CB -0.115 19.103 19.000 0.363 0.000 0.828 174 A HN 0.500 nan 8.150 nan 0.000 0.476 175 L N -3.326 117.978 121.223 0.135 0.000 2.948 175 L HA 0.153 4.488 4.340 -0.010 0.000 0.259 175 L C 1.939 178.830 176.870 0.036 0.000 1.136 175 L CA 0.119 54.980 54.840 0.035 0.000 0.959 175 L CB -0.116 41.953 42.059 0.016 0.000 1.370 175 L HN 0.451 nan 8.230 nan 0.000 0.552 176 Y N 1.800 122.110 120.300 0.016 0.000 2.040 176 Y HA -0.411 4.133 4.550 -0.009 0.000 0.275 176 Y C 2.302 178.223 175.900 0.035 0.000 1.171 176 Y CA 2.517 60.640 58.100 0.038 0.000 1.123 176 Y CB -0.037 38.434 38.460 0.018 0.000 0.963 176 Y HN 0.236 nan 8.280 nan 0.000 0.493 177 D N -0.585 119.896 120.400 0.135 0.000 2.092 177 D HA -0.194 4.440 4.640 -0.010 0.000 0.193 177 D C 2.263 178.515 176.300 -0.079 0.000 0.994 177 D CA 1.907 55.931 54.000 0.040 0.000 0.828 177 D CB -0.446 40.408 40.800 0.090 0.000 0.963 177 D HN 0.267 nan 8.370 nan 0.000 0.450 178 V N -0.026 119.836 119.914 -0.087 0.000 2.287 178 V HA -0.208 3.906 4.120 -0.010 0.000 0.248 178 V C 2.595 178.556 176.094 -0.222 0.000 1.053 178 V CA 1.361 63.569 62.300 -0.153 0.000 1.027 178 V CB -0.413 31.273 31.823 -0.228 0.000 0.646 178 V HN 0.137 nan 8.190 nan 0.000 0.447 179 V N 0.714 120.477 119.914 -0.253 0.000 3.141 179 V HA -0.073 4.041 4.120 -0.010 0.000 0.265 179 V C 1.945 177.879 176.094 -0.268 0.000 1.126 179 V CA 1.753 63.897 62.300 -0.260 0.000 1.141 179 V CB -0.036 31.662 31.823 -0.208 0.000 0.743 179 V HN 0.771 nan 8.190 nan 0.000 0.492 180 S N -3.644 111.898 115.700 -0.263 0.000 2.603 180 S HA 0.117 4.582 4.470 -0.010 0.000 0.232 180 S C 1.209 175.738 174.600 -0.118 0.000 1.016 180 S CA 0.260 58.336 58.200 -0.207 0.000 0.976 180 S CB 0.934 64.004 63.200 -0.216 0.000 0.921 180 S HN 0.404 nan 8.310 nan 0.000 0.516 181 T N 1.813 116.287 114.554 -0.134 0.000 3.125 181 T HA 0.311 4.656 4.350 -0.010 0.000 0.252 181 T C 1.464 176.082 174.700 -0.137 0.000 0.981 181 T CA 0.276 62.318 62.100 -0.097 0.000 1.069 181 T CB -0.269 68.562 68.868 -0.061 0.000 1.091 181 T HN 0.270 nan 8.240 nan 0.000 0.460 182 L N 2.319 123.450 121.223 -0.152 0.000 2.083 182 L HA 0.042 4.377 4.340 -0.010 0.000 0.209 182 L C -1.112 175.599 176.870 -0.266 0.000 1.083 182 L CA 1.368 56.113 54.840 -0.158 0.000 0.752 182 L CB -0.843 41.164 42.059 -0.086 0.000 0.899 182 L HN 0.125 nan 8.230 nan 0.000 0.433 183 P HA -0.224 nan 4.420 nan 0.000 0.215 183 P C 1.413 178.229 177.300 -0.806 0.000 1.157 183 P CA 1.449 64.099 63.100 -0.752 0.000 0.868 183 P CB -0.078 30.858 31.700 -1.275 0.000 0.788 184 Q N -0.347 119.055 119.800 -0.663 0.000 2.096 184 Q HA -0.131 4.204 4.340 -0.010 0.000 0.204 184 Q C 1.970 177.829 176.000 -0.235 0.000 0.982 184 Q CA 1.646 57.256 55.803 -0.322 0.000 0.850 184 Q CB -0.477 28.201 28.738 -0.100 0.000 0.901 184 Q HN 0.070 nan 8.270 nan 0.000 0.422 185 V N -0.230 119.560 119.914 -0.207 0.000 2.427 185 V HA -0.196 3.918 4.120 -0.010 0.000 0.248 185 V C 2.235 178.227 176.094 -0.171 0.000 1.051 185 V CA 1.202 63.413 62.300 -0.149 0.000 1.048 185 V CB -0.335 31.421 31.823 -0.111 0.000 0.666 185 V HN 0.169 nan 8.190 nan 0.000 0.456 186 V N -0.599 119.174 119.914 -0.234 0.000 2.346 186 V HA -0.159 3.956 4.120 -0.010 0.000 0.244 186 V C 2.123 178.008 176.094 -0.349 0.000 1.037 186 V CA 2.068 64.216 62.300 -0.253 0.000 1.029 186 V CB -0.407 31.252 31.823 -0.274 0.000 0.663 186 V HN 0.450 nan 8.190 nan 0.000 0.454 187 M N -0.873 118.457 119.600 -0.451 0.000 2.502 187 M HA 0.338 4.812 4.480 -0.010 0.000 0.243 187 M C 1.397 177.565 176.300 -0.221 0.000 1.130 187 M CA 0.796 55.776 55.300 -0.533 0.000 1.055 187 M CB 0.101 32.315 32.600 -0.643 0.000 1.457 187 M HN 0.492 nan 8.290 nan 0.000 0.488 188 G N 1.276 109.976 108.800 -0.167 0.000 2.582 188 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.288 188 G HA3 -0.368 3.586 3.960 -0.010 0.000 0.288 188 G C 0.758 175.602 174.900 -0.094 0.000 1.247 188 G CA 0.561 45.605 45.100 -0.095 0.000 0.972 188 G HN 0.511 nan 8.290 nan 0.000 0.557 189 S N -0.736 114.912 115.700 -0.088 0.000 2.500 189 S HA 0.033 4.498 4.470 -0.010 0.000 0.239 189 S C 2.159 176.655 174.600 -0.175 0.000 0.989 189 S CA 1.946 60.026 58.200 -0.199 0.000 0.951 189 S CB -0.090 62.939 63.200 -0.285 0.000 0.759 189 S HN 1.012 nan 8.310 nan 0.000 0.523 190 S N 0.297 116.010 115.700 0.022 0.000 2.522 190 S HA 0.107 4.571 4.470 -0.010 0.000 0.227 190 S C 0.217 174.871 174.600 0.090 0.000 0.986 190 S CA -0.087 58.208 58.200 0.158 0.000 0.929 190 S CB -0.398 62.963 63.200 0.267 0.000 0.769 190 S HN 0.666 nan 8.310 nan 0.000 0.529 191 Y N 3.379 123.552 120.300 -0.212 0.000 2.620 191 Y HA 0.384 4.928 4.550 -0.010 0.000 0.352 191 Y C 1.383 177.037 175.900 -0.409 0.000 1.140 191 Y CA -1.540 56.388 58.100 -0.286 0.000 1.529 191 Y CB -0.569 37.722 38.460 -0.282 0.000 1.321 191 Y HN 0.112 nan 8.280 nan 0.000 0.501 192 G N 4.438 112.911 108.800 -0.545 0.000 2.574 192 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.220 192 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.220 192 G C 1.372 175.773 174.900 -0.831 0.000 1.173 192 G CA 0.920 45.645 45.100 -0.626 0.000 0.772 192 G HN 0.700 nan 8.290 nan 0.000 0.585 193 F N 1.676 121.067 119.950 -0.930 0.000 2.664 193 F HA -0.023 4.498 4.527 -0.010 0.000 0.297 193 F C 2.863 178.512 175.800 -0.251 0.000 1.164 193 F CA 1.130 58.717 58.000 -0.688 0.000 1.472 193 F CB -0.022 38.509 39.000 -0.782 0.000 1.108 193 F HN 0.372 nan 8.300 nan 0.000 0.596 194 Q N -0.346 119.215 119.800 -0.400 0.000 2.424 194 Q HA -0.021 4.313 4.340 -0.010 0.000 0.204 194 Q C -0.341 175.579 176.000 -0.134 0.000 0.933 194 Q CA 0.425 56.105 55.803 -0.205 0.000 0.929 194 Q CB -0.256 28.263 28.738 -0.364 0.000 1.037 194 Q HN 0.437 nan 8.270 nan 0.000 0.511 195 Y N 2.046 122.373 120.300 0.044 0.000 2.323 195 Y HA 0.270 4.814 4.550 -0.010 0.000 0.331 195 Y C 0.659 176.418 175.900 -0.236 0.000 1.092 195 Y CA -1.121 56.937 58.100 -0.071 0.000 1.150 195 Y CB 1.406 39.805 38.460 -0.101 0.000 1.200 195 Y HN 0.099 nan 8.280 nan 0.000 0.472 196 S N 2.816 118.235 115.700 -0.468 0.000 2.632 196 S HA 0.207 4.671 4.470 -0.010 0.000 0.267 196 S C -1.945 172.266 174.600 -0.648 0.000 1.276 196 S CA -1.331 56.020 58.200 -1.415 0.000 0.998 196 S CB 1.276 63.807 63.200 -1.116 0.000 0.953 196 S HN 0.448 nan 8.310 nan 0.000 0.547 197 P HA -0.033 nan 4.420 nan 0.000 0.217 197 P C 1.591 178.763 177.300 -0.213 0.000 1.148 197 P CA 1.780 64.732 63.100 -0.247 0.000 0.828 197 P CB -0.624 30.978 31.700 -0.164 0.000 0.783 198 G N 0.054 108.644 108.800 -0.350 0.000 2.402 198 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.216 198 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.216 198 G C 1.561 176.353 174.900 -0.179 0.000 1.162 198 G CA 0.443 45.409 45.100 -0.222 0.000 0.777 198 G HN 0.311 nan 8.290 nan 0.000 0.539 199 Q N -0.506 119.164 119.800 -0.218 0.000 2.297 199 Q HA 0.105 4.439 4.340 -0.010 0.000 0.204 199 Q C 2.591 178.384 176.000 -0.344 0.000 0.962 199 Q CA 0.247 55.919 55.803 -0.217 0.000 0.879 199 Q CB -0.054 28.613 28.738 -0.118 0.000 0.947 199 Q HN 0.311 nan 8.270 nan 0.000 0.462 200 R N 0.326 120.686 120.500 -0.232 0.000 2.092 200 R HA -0.106 4.228 4.340 -0.010 0.000 0.231 200 R C 2.231 178.442 176.300 -0.150 0.000 1.119 200 R CA 1.094 57.081 56.100 -0.190 0.000 0.970 200 R CB -0.276 30.012 30.300 -0.019 0.000 0.864 200 R HN 0.219 nan 8.270 nan 0.000 0.440 201 V N 0.954 120.795 119.914 -0.122 0.000 2.379 201 V HA -0.182 3.932 4.120 -0.010 0.000 0.245 201 V C 2.119 178.120 176.094 -0.155 0.000 1.044 201 V CA 2.029 64.259 62.300 -0.116 0.000 1.036 201 V CB -0.238 31.559 31.823 -0.043 0.000 0.664 201 V HN 0.389 nan 8.190 nan 0.000 0.453 202 E N -0.741 119.377 120.200 -0.135 0.000 2.097 202 E HA -0.308 4.036 4.350 -0.010 0.000 0.196 202 E C 2.051 178.587 176.600 -0.106 0.000 1.000 202 E CA 2.165 58.494 56.400 -0.120 0.000 0.804 202 E CB -0.359 29.280 29.700 -0.102 0.000 0.740 202 E HN 0.752 nan 8.360 nan 0.000 0.454 203 F N 0.513 120.266 119.950 -0.329 0.000 2.259 203 F HA -0.066 4.455 4.527 -0.010 0.000 0.298 203 F C 1.870 177.544 175.800 -0.210 0.000 1.088 203 F CA 0.558 58.369 58.000 -0.315 0.000 1.358 203 F CB 0.173 38.836 39.000 -0.562 0.000 1.040 203 F HN -0.022 nan 8.300 nan 0.000 0.505 204 L N -0.630 120.380 121.223 -0.355 0.000 2.023 204 L HA -0.169 4.165 4.340 -0.010 0.000 0.205 204 L C 2.356 179.043 176.870 -0.306 0.000 1.073 204 L CA 0.835 55.442 54.840 -0.387 0.000 0.745 204 L CB -0.959 40.935 42.059 -0.275 0.000 0.900 204 L HN -0.051 nan 8.230 nan 0.000 0.435 205 V N 0.324 120.040 119.914 -0.330 0.000 2.252 205 V HA -0.345 3.769 4.120 -0.010 0.000 0.249 205 V C 2.094 178.075 176.094 -0.189 0.000 1.056 205 V CA 2.378 64.453 62.300 -0.375 0.000 1.022 205 V CB -0.917 30.532 31.823 -0.622 0.000 0.641 205 V HN 0.495 nan 8.190 nan 0.000 0.445 206 N N -0.344 118.247 118.700 -0.183 0.000 2.084 206 N HA -0.179 4.555 4.740 -0.010 0.000 0.190 206 N C 1.889 177.326 175.510 -0.122 0.000 1.030 206 N CA 1.790 54.774 53.050 -0.111 0.000 0.849 206 N CB -0.247 38.204 38.487 -0.061 0.000 1.012 206 N HN 0.461 nan 8.380 nan 0.000 0.423 207 T N 0.545 114.946 114.554 -0.254 0.000 2.665 207 T HA -0.213 4.131 4.350 -0.010 0.000 0.268 207 T C 1.343 175.964 174.700 -0.131 0.000 1.035 207 T CA 0.967 62.897 62.100 -0.284 0.000 1.151 207 T CB -0.377 68.153 68.868 -0.563 0.000 0.862 207 T HN 0.446 nan 8.240 nan 0.000 0.438 208 W N 1.767 122.901 121.300 -0.276 0.000 2.338 208 W HA -0.155 4.499 4.660 -0.010 0.000 0.304 208 W C 2.098 178.530 176.519 -0.145 0.000 1.212 208 W CA 1.321 58.545 57.345 -0.203 0.000 1.264 208 W CB -0.218 29.113 29.460 -0.215 0.000 1.142 208 W HN 0.159 nan 8.180 nan 0.000 0.512 209 K N 0.720 121.153 120.400 0.054 0.000 2.026 209 K HA -0.161 4.154 4.320 -0.010 0.000 0.208 209 K C 2.241 178.802 176.600 -0.066 0.000 1.048 209 K CA 2.116 58.405 56.287 0.003 0.000 0.929 209 K CB -0.983 31.520 32.500 0.004 0.000 0.713 209 K HN 0.109 nan 8.250 nan 0.000 0.439 210 S N -0.237 115.417 115.700 -0.076 0.000 2.584 210 S HA -0.032 4.433 4.470 -0.010 0.000 0.240 210 S C 0.380 174.911 174.600 -0.114 0.000 0.975 210 S CA 0.449 58.603 58.200 -0.077 0.000 0.949 210 S CB -0.103 63.060 63.200 -0.062 0.000 0.761 210 S HN -0.087 nan 8.310 nan 0.000 0.536 211 K N 1.848 122.139 120.400 -0.182 0.000 2.240 211 K HA 0.439 4.753 4.320 -0.010 0.000 0.271 211 K C 0.687 177.161 176.600 -0.210 0.000 1.018 211 K CA -0.531 55.619 56.287 -0.228 0.000 0.874 211 K CB 1.341 33.617 32.500 -0.372 0.000 1.098 211 K HN 0.054 nan 8.250 nan 0.000 0.458 212 K N 1.762 122.076 120.400 -0.143 0.000 2.001 212 K HA -0.085 4.229 4.320 -0.010 0.000 0.214 212 K C -0.152 176.371 176.600 -0.128 0.000 1.050 212 K CA 1.389 57.612 56.287 -0.107 0.000 0.934 212 K CB 0.171 32.626 32.500 -0.075 0.000 0.718 212 K HN 0.475 nan 8.250 nan 0.000 0.443 213 N N 1.128 119.740 118.700 -0.147 0.000 2.776 213 N HA 0.218 4.952 4.740 -0.010 0.000 0.245 213 N C -2.791 172.577 175.510 -0.237 0.000 1.121 213 N CA -1.220 51.745 53.050 -0.141 0.000 0.852 213 N CB 1.788 40.232 38.487 -0.071 0.000 1.142 213 N HN 0.129 nan 8.380 nan 0.000 0.514 214 P HA 0.086 nan 4.420 nan 0.000 0.267 214 P C -0.333 176.550 177.300 -0.696 0.000 1.205 214 P CA -0.072 62.487 63.100 -0.902 0.000 0.765 214 P CB 1.066 31.620 31.700 -1.909 0.000 0.828 215 M N 2.877 122.125 119.600 -0.587 0.000 2.322 215 M HA 0.582 5.056 4.480 -0.010 0.000 0.286 215 M C -1.274 174.929 176.300 -0.162 0.000 1.111 215 M CA -0.191 54.928 55.300 -0.302 0.000 0.941 215 M CB 2.541 35.037 32.600 -0.174 0.000 1.671 215 M HN 0.569 nan 8.290 nan 0.000 0.470 216 G N 3.958 112.785 108.800 0.044 0.000 2.660 216 G HA2 0.852 4.806 3.960 -0.010 0.000 0.294 216 G HA3 0.852 4.806 3.960 -0.010 0.000 0.294 216 G C -1.982 172.943 174.900 0.042 0.000 1.369 216 G CA -0.623 44.504 45.100 0.045 0.000 0.912 216 G HN 0.792 nan 8.290 nan 0.000 0.479 217 F N -0.296 119.605 119.950 -0.082 0.000 2.654 217 F HA 0.822 5.346 4.527 -0.006 0.000 0.308 217 F C -0.136 175.631 175.800 -0.055 0.000 1.108 217 F CA -1.235 56.712 58.000 -0.088 0.000 0.957 217 F CB 1.470 40.397 39.000 -0.121 0.000 1.309 217 F HN 0.685 nan 8.300 nan 0.000 0.446 218 S N 0.968 116.766 115.700 0.163 0.000 2.722 218 S HA 0.698 5.162 4.470 -0.010 0.000 0.292 218 S C -1.686 173.130 174.600 0.359 0.000 1.135 218 S CA -0.624 57.648 58.200 0.120 0.000 1.003 218 S CB 1.853 65.089 63.200 0.059 0.000 1.067 218 S HN 0.940 nan 8.310 nan 0.000 0.546 219 Y N 0.566 120.984 120.300 0.197 0.000 2.327 219 Y HA 0.424 4.967 4.550 -0.012 0.000 0.325 219 Y C -1.338 174.666 175.900 0.173 0.000 0.999 219 Y CA -0.713 57.548 58.100 0.268 0.000 1.195 219 Y CB 1.446 40.154 38.460 0.414 0.000 1.132 219 Y HN 0.842 nan 8.280 nan 0.000 0.455 220 D N 3.981 124.266 120.400 -0.191 0.000 2.428 220 D HA 0.140 4.774 4.640 -0.010 0.000 0.221 220 D C -0.427 175.801 176.300 -0.119 0.000 1.123 220 D CA 0.139 54.094 54.000 -0.076 0.000 0.869 220 D CB 0.876 41.639 40.800 -0.062 0.000 1.032 220 D HN 0.477 nan 8.370 nan 0.000 0.506 221 T N 3.316 117.950 114.554 0.132 0.000 2.780 221 T HA 0.230 4.575 4.350 -0.010 0.000 0.294 221 T C 0.349 175.179 174.700 0.216 0.000 0.949 221 T CA -0.753 61.501 62.100 0.257 0.000 1.074 221 T CB 0.453 69.673 68.868 0.586 0.000 0.910 221 T HN 0.260 nan 8.240 nan 0.000 0.501 222 R N 3.778 124.359 120.500 0.136 0.000 2.458 222 R HA 0.131 4.465 4.340 -0.010 0.000 0.303 222 R C 0.557 176.975 176.300 0.196 0.000 1.013 222 R CA 0.125 56.296 56.100 0.118 0.000 1.026 222 R CB -0.775 29.544 30.300 0.033 0.000 0.948 222 R HN 1.057 nan 8.270 nan 0.000 0.417 223 C N 3.899 123.334 119.300 0.224 0.000 2.527 223 C HA -0.165 4.289 4.460 -0.010 0.000 0.230 223 C C 1.442 176.608 174.990 0.294 0.000 1.222 223 C CA -0.299 58.884 59.018 0.274 0.000 2.667 223 C CB -2.876 25.056 27.740 0.320 0.000 1.625 223 C HN 0.955 nan 8.230 nan 0.000 0.361 224 F N 1.445 121.504 119.950 0.182 0.000 2.161 224 F HA -0.123 4.398 4.527 -0.010 0.000 0.300 224 F C 1.917 177.819 175.800 0.169 0.000 1.089 224 F CA 2.258 60.364 58.000 0.177 0.000 1.282 224 F CB 0.031 39.129 39.000 0.163 0.000 1.010 224 F HN 0.500 nan 8.300 nan 0.000 0.485 225 D N -0.510 120.017 120.400 0.211 0.000 2.144 225 D HA -0.154 4.480 4.640 -0.010 0.000 0.199 225 D C 2.386 178.700 176.300 0.023 0.000 0.984 225 D CA 1.531 55.605 54.000 0.123 0.000 0.834 225 D CB -0.401 40.519 40.800 0.200 0.000 0.955 225 D HN 0.182 nan 8.370 nan 0.000 0.465 226 S N -0.817 114.946 115.700 0.105 0.000 2.522 226 S HA -0.068 4.396 4.470 -0.010 0.000 0.227 226 S C 1.869 176.510 174.600 0.068 0.000 0.986 226 S CA 1.189 59.420 58.200 0.053 0.000 0.929 226 S CB -0.074 63.243 63.200 0.195 0.000 0.769 226 S HN 0.502 nan 8.310 nan 0.000 0.529 227 T N -1.138 113.440 114.554 0.040 0.000 3.060 227 T HA 0.221 4.565 4.350 -0.010 0.000 0.249 227 T C 0.494 175.099 174.700 -0.157 0.000 1.079 227 T CA -0.134 61.972 62.100 0.010 0.000 1.013 227 T CB -0.205 68.634 68.868 -0.048 0.000 0.975 227 T HN -0.015 nan 8.240 nan 0.000 0.518 228 V N 4.150 123.912 119.914 -0.253 0.000 2.521 228 V HA 0.342 4.457 4.120 -0.010 0.000 0.286 228 V C 1.214 177.235 176.094 -0.121 0.000 1.034 228 V CA -0.261 61.910 62.300 -0.215 0.000 1.045 228 V CB 0.422 32.132 31.823 -0.190 0.000 0.974 228 V HN 0.721 nan 8.190 nan 0.000 0.480 229 T N 1.305 115.810 114.554 -0.082 0.000 2.849 229 T HA 0.343 4.688 4.350 -0.010 0.000 0.276 229 T C 0.907 175.579 174.700 -0.046 0.000 0.971 229 T CA -0.587 61.476 62.100 -0.063 0.000 0.949 229 T CB 1.250 70.090 68.868 -0.046 0.000 1.093 229 T HN 0.638 nan 8.240 nan 0.000 0.545 230 E N 0.147 120.324 120.200 -0.038 0.000 2.152 230 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 230 E C 2.140 178.734 176.600 -0.010 0.000 0.983 230 E CA 0.527 56.915 56.400 -0.019 0.000 0.818 230 E CB -0.131 29.560 29.700 -0.015 0.000 0.758 230 E HN 0.678 nan 8.360 nan 0.000 0.467 231 N N 1.582 120.272 118.700 -0.017 0.000 2.043 231 N HA -0.203 4.531 4.740 -0.010 0.000 0.193 231 N C 1.246 176.758 175.510 0.003 0.000 1.037 231 N CA 1.510 54.553 53.050 -0.011 0.000 0.851 231 N CB -0.012 38.458 38.487 -0.029 0.000 1.027 231 N HN 0.045 nan 8.380 nan 0.000 0.422 232 D N 0.988 121.390 120.400 0.003 0.000 2.106 232 D HA -0.146 4.488 4.640 -0.010 0.000 0.191 232 D C 2.099 178.401 176.300 0.004 0.000 0.997 232 D CA 1.069 55.083 54.000 0.024 0.000 0.834 232 D CB -0.439 40.369 40.800 0.013 0.000 0.956 232 D HN 0.438 nan 8.370 nan 0.000 0.448 233 I N 0.311 120.881 120.570 -0.000 0.000 2.493 233 I HA -0.169 3.995 4.170 -0.010 0.000 0.254 233 I C 2.530 178.644 176.117 -0.005 0.000 1.160 233 I CA 0.785 62.087 61.300 0.004 0.000 1.445 233 I CB -0.046 37.979 38.000 0.043 0.000 1.086 233 I HN -0.106 nan 8.210 nan 0.000 0.433 234 R N -0.042 120.456 120.500 -0.003 0.000 2.093 234 R HA -0.034 4.300 4.340 -0.010 0.000 0.224 234 R C 2.361 178.637 176.300 -0.041 0.000 1.101 234 R CA 0.849 56.945 56.100 -0.008 0.000 0.979 234 R CB -0.139 30.162 30.300 0.001 0.000 0.877 234 R HN 0.160 nan 8.270 nan 0.000 0.441 235 V N 1.177 121.072 119.914 -0.032 0.000 2.332 235 V HA -0.268 3.846 4.120 -0.010 0.000 0.248 235 V C 2.051 178.062 176.094 -0.138 0.000 1.055 235 V CA 1.816 64.090 62.300 -0.043 0.000 1.038 235 V CB -0.401 31.438 31.823 0.027 0.000 0.651 235 V HN 0.369 nan 8.190 nan 0.000 0.450 236 E N -0.105 119.988 120.200 -0.180 0.000 2.013 236 E HA -0.294 4.050 4.350 -0.010 0.000 0.202 236 E C 2.406 178.619 176.600 -0.646 0.000 1.018 236 E CA 1.719 57.879 56.400 -0.401 0.000 0.834 236 E CB -0.298 29.205 29.700 -0.329 0.000 0.770 236 E HN 0.565 nan 8.360 nan 0.000 0.459 237 E N 0.202 120.156 120.200 -0.409 0.000 2.164 237 E HA -0.304 4.040 4.350 -0.010 0.000 0.206 237 E C 2.058 178.558 176.600 -0.165 0.000 1.032 237 E CA 1.951 58.216 56.400 -0.224 0.000 0.832 237 E CB -0.211 29.494 29.700 0.009 0.000 0.742 237 E HN 0.296 nan 8.360 nan 0.000 0.460 238 S N -0.203 115.413 115.700 -0.141 0.000 2.419 238 S HA -0.107 4.357 4.470 -0.010 0.000 0.233 238 S C 2.116 176.662 174.600 -0.090 0.000 1.016 238 S CA 0.954 59.106 58.200 -0.079 0.000 0.974 238 S CB -0.422 62.743 63.200 -0.058 0.000 0.786 238 S HN 0.320 nan 8.310 nan 0.000 0.492 239 I N -0.051 120.409 120.570 -0.183 0.000 2.233 239 I HA -0.094 4.070 4.170 -0.010 0.000 0.243 239 I C 2.250 178.361 176.117 -0.010 0.000 1.093 239 I CA 1.145 62.364 61.300 -0.134 0.000 1.380 239 I CB -0.466 37.409 38.000 -0.207 0.000 1.067 239 I HN 0.223 nan 8.210 nan 0.000 0.413 240 Y N 1.140 121.428 120.300 -0.020 0.000 2.165 240 Y HA -0.236 4.309 4.550 -0.009 0.000 0.286 240 Y C 2.640 178.539 175.900 -0.001 0.000 1.155 240 Y CA 0.726 58.819 58.100 -0.011 0.000 1.164 240 Y CB -1.079 37.386 38.460 0.009 0.000 0.978 240 Y HN 0.264 nan 8.280 nan 0.000 0.513 241 Q N -1.425 118.463 119.800 0.147 0.000 2.436 241 Q HA -0.088 4.246 4.340 -0.010 0.000 0.209 241 Q C 2.206 178.238 176.000 0.052 0.000 0.965 241 Q CA 0.705 56.561 55.803 0.088 0.000 0.910 241 Q CB -0.738 28.033 28.738 0.056 0.000 0.980 241 Q HN 0.489 nan 8.270 nan 0.000 0.491 242 C N 0.126 119.451 119.300 0.040 0.000 2.472 242 C HA 0.027 4.481 4.460 -0.010 0.000 0.278 242 C C 1.495 176.500 174.990 0.025 0.000 1.447 242 C CA -0.751 58.278 59.018 0.019 0.000 1.773 242 C CB -0.799 26.941 27.740 0.000 0.000 1.793 242 C HN 0.395 nan 8.230 nan 0.000 0.544 243 C N 1.408 120.735 119.300 0.045 0.000 2.649 243 C HA 0.148 4.602 4.460 -0.010 0.000 0.377 243 C C 0.609 175.618 174.990 0.033 0.000 1.321 243 C CA -0.219 58.821 59.018 0.037 0.000 2.368 243 C CB 0.030 27.798 27.740 0.048 0.000 2.597 243 C HN 0.492 nan 8.230 nan 0.000 0.678 244 D N 1.637 122.052 120.400 0.025 0.000 2.428 244 D HA 0.450 5.084 4.640 -0.010 0.000 0.221 244 D C -0.943 175.376 176.300 0.031 0.000 1.123 244 D CA 0.087 54.102 54.000 0.025 0.000 0.869 244 D CB 0.152 40.962 40.800 0.018 0.000 1.032 244 D HN 0.363 nan 8.370 nan 0.000 0.506 245 L N 2.070 123.317 121.223 0.040 0.000 2.333 245 L HA 0.599 4.933 4.340 -0.010 0.000 0.269 245 L C 0.665 177.567 176.870 0.053 0.000 1.010 245 L CA -1.113 53.756 54.840 0.050 0.000 0.818 245 L CB 1.748 43.844 42.059 0.062 0.000 1.306 245 L HN 0.306 nan 8.230 nan 0.000 0.430 246 A N 2.228 125.086 122.820 0.063 0.000 2.520 246 A HA 0.255 4.569 4.320 -0.010 0.000 0.235 246 A C -1.692 175.936 177.584 0.073 0.000 1.065 246 A CA -0.619 51.458 52.037 0.068 0.000 0.764 246 A CB -0.346 18.704 19.000 0.083 0.000 1.002 246 A HN 0.671 nan 8.150 nan 0.000 0.502 247 P HA -0.155 nan 4.420 nan 0.000 0.217 247 P C 0.980 178.317 177.300 0.061 0.000 1.148 247 P CA 1.423 64.554 63.100 0.052 0.000 0.828 247 P CB 0.170 31.895 31.700 0.043 0.000 0.783 248 E N -1.109 119.155 120.200 0.106 0.000 2.358 248 E HA -0.006 4.338 4.350 -0.010 0.000 0.195 248 E C 1.839 178.541 176.600 0.170 0.000 1.010 248 E CA 0.682 57.173 56.400 0.151 0.000 0.856 248 E CB -0.158 29.724 29.700 0.303 0.000 0.795 248 E HN 0.203 nan 8.360 nan 0.000 0.504 249 A N 1.145 124.067 122.820 0.171 0.000 1.903 249 A HA -0.040 4.274 4.320 -0.010 0.000 0.213 249 A C 2.048 179.678 177.584 0.077 0.000 1.185 249 A CA 0.405 52.547 52.037 0.175 0.000 0.628 249 A CB -0.109 18.987 19.000 0.160 0.000 0.830 249 A HN 0.023 nan 8.150 nan 0.000 0.446 250 R N -0.736 119.799 120.500 0.058 0.000 2.091 250 R HA -0.209 4.125 4.340 -0.010 0.000 0.238 250 R C 2.410 178.710 176.300 0.001 0.000 1.136 250 R CA 1.881 58.004 56.100 0.039 0.000 0.959 250 R CB -0.216 30.105 30.300 0.034 0.000 0.856 250 R HN 0.620 nan 8.270 nan 0.000 0.437 251 Q N 0.193 119.969 119.800 -0.039 0.000 2.297 251 Q HA -0.011 4.323 4.340 -0.010 0.000 0.204 251 Q C 1.600 177.495 176.000 -0.174 0.000 0.962 251 Q CA 1.446 57.191 55.803 -0.096 0.000 0.879 251 Q CB 0.098 28.768 28.738 -0.114 0.000 0.947 251 Q HN 0.339 nan 8.270 nan 0.000 0.462 252 A N -0.264 122.434 122.820 -0.203 0.000 1.898 252 A HA 0.007 4.321 4.320 -0.010 0.000 0.214 252 A C 1.941 179.461 177.584 -0.107 0.000 1.183 252 A CA 0.954 52.813 52.037 -0.296 0.000 0.622 252 A CB -0.349 18.459 19.000 -0.320 0.000 0.824 252 A HN 0.417 nan 8.150 nan 0.000 0.444 253 I N -0.458 120.113 120.570 0.001 0.000 2.439 253 I HA -0.161 4.004 4.170 -0.010 0.000 0.251 253 I C 2.450 178.618 176.117 0.085 0.000 1.139 253 I CA 1.160 62.522 61.300 0.103 0.000 1.438 253 I CB 0.000 38.098 38.000 0.164 0.000 1.085 253 I HN 0.251 nan 8.210 nan 0.000 0.427 254 K N 0.234 120.648 120.400 0.024 0.000 2.025 254 K HA -0.168 4.147 4.320 -0.010 0.000 0.207 254 K C 2.355 178.939 176.600 -0.027 0.000 1.049 254 K CA 1.663 57.956 56.287 0.011 0.000 0.933 254 K CB -0.175 32.319 32.500 -0.010 0.000 0.714 254 K HN 0.195 nan 8.250 nan 0.000 0.438 255 S N 1.041 116.694 115.700 -0.078 0.000 2.351 255 S HA -0.144 4.320 4.470 -0.010 0.000 0.220 255 S C 2.139 176.653 174.600 -0.143 0.000 1.035 255 S CA 1.405 59.536 58.200 -0.115 0.000 1.031 255 S CB -0.313 62.785 63.200 -0.170 0.000 0.928 255 S HN 0.331 nan 8.310 nan 0.000 0.433 256 L N 0.917 122.025 121.223 -0.193 0.000 2.131 256 L HA -0.094 4.240 4.340 -0.010 0.000 0.210 256 L C 2.776 179.366 176.870 -0.467 0.000 1.092 256 L CA 1.592 56.198 54.840 -0.390 0.000 0.759 256 L CB -0.919 40.841 42.059 -0.497 0.000 0.903 256 L HN 0.349 nan 8.230 nan 0.000 0.435 257 T N -0.979 113.496 114.554 -0.133 0.000 2.674 257 T HA -0.165 4.180 4.350 -0.010 0.000 0.265 257 T C 1.742 176.454 174.700 0.021 0.000 1.039 257 T CA 1.328 63.482 62.100 0.090 0.000 1.150 257 T CB -0.117 68.854 68.868 0.173 0.000 0.864 257 T HN 0.324 nan 8.240 nan 0.000 0.427 258 E N 0.691 120.881 120.200 -0.016 0.000 2.285 258 E HA 0.029 4.373 4.350 -0.010 0.000 0.194 258 E C 2.397 178.980 176.600 -0.028 0.000 0.997 258 E CA 0.525 56.918 56.400 -0.011 0.000 0.845 258 E CB 0.012 29.703 29.700 -0.014 0.000 0.782 258 E HN 0.418 nan 8.360 nan 0.000 0.491 259 R N -0.224 120.232 120.500 -0.074 0.000 2.128 259 R HA 0.114 4.448 4.340 -0.010 0.000 0.211 259 R C 2.152 178.400 176.300 -0.086 0.000 1.067 259 R CA 0.491 56.548 56.100 -0.072 0.000 1.010 259 R CB 0.177 30.423 30.300 -0.090 0.000 0.922 259 R HN 0.113 nan 8.270 nan 0.000 0.457 260 L N -1.980 119.149 121.223 -0.157 0.000 2.678 260 L HA 0.179 4.514 4.340 -0.010 0.000 0.211 260 L C 1.586 178.445 176.870 -0.019 0.000 1.043 260 L CA 0.398 55.160 54.840 -0.130 0.000 0.881 260 L CB -0.191 41.755 42.059 -0.190 0.000 1.361 260 L HN -0.161 nan 8.230 nan 0.000 0.484 261 Y N 0.397 120.711 120.300 0.023 0.000 2.128 261 Y HA -0.171 4.373 4.550 -0.010 0.000 0.284 261 Y C 2.517 178.416 175.900 -0.002 0.000 1.154 261 Y CA 1.596 59.713 58.100 0.029 0.000 1.149 261 Y CB -0.892 37.606 38.460 0.062 0.000 0.976 261 Y HN 0.170 nan 8.280 nan 0.000 0.505 262 I N -0.962 119.692 120.570 0.139 0.000 2.454 262 I HA -0.021 4.143 4.170 -0.010 0.000 0.254 262 I C 1.258 177.370 176.117 -0.007 0.000 1.156 262 I CA 1.611 62.944 61.300 0.056 0.000 1.433 262 I CB -0.417 37.609 38.000 0.043 0.000 1.082 262 I HN 0.302 nan 8.210 nan 0.000 0.432 263 G N -1.847 106.928 108.800 -0.041 0.000 2.359 263 G HA2 0.480 4.435 3.960 -0.010 0.000 0.293 263 G HA3 0.480 4.435 3.960 -0.010 0.000 0.293 263 G C -0.713 174.033 174.900 -0.256 0.000 1.300 263 G CA -0.333 44.666 45.100 -0.168 0.000 0.888 263 G HN 0.544 nan 8.290 nan 0.000 0.541 264 G N -1.083 107.314 108.800 -0.672 0.000 2.337 264 G HA2 0.695 4.649 3.960 -0.010 0.000 0.298 264 G HA3 0.695 4.649 3.960 -0.010 0.000 0.298 264 G C -3.469 170.836 174.900 -0.992 0.000 1.335 264 G CA 0.203 44.901 45.100 -0.669 0.000 0.875 264 G HN 0.858 nan 8.290 nan 0.000 0.579 265 P HA 0.440 nan 4.420 nan 0.000 0.275 265 P C -0.564 176.687 177.300 -0.082 0.000 1.228 265 P CA -0.156 62.914 63.100 -0.049 0.000 0.786 265 P CB 1.113 32.900 31.700 0.144 0.000 0.927 266 L N 2.593 123.810 121.223 -0.011 0.000 2.277 266 L HA 0.352 4.686 4.340 -0.010 0.000 0.284 266 L C 0.491 177.383 176.870 0.037 0.000 1.028 266 L CA -0.135 54.715 54.840 0.015 0.000 0.835 266 L CB 0.984 43.096 42.059 0.088 0.000 1.215 266 L HN 0.259 nan 8.230 nan 0.000 0.425 267 T N 1.145 115.693 114.554 -0.011 0.000 2.829 267 T HA 0.341 4.685 4.350 -0.010 0.000 0.282 267 T C 0.122 174.804 174.700 -0.030 0.000 0.990 267 T CA -0.846 61.246 62.100 -0.014 0.000 1.028 267 T CB 1.383 70.231 68.868 -0.034 0.000 0.951 267 T HN 0.596 nan 8.240 nan 0.000 0.460 268 N N 0.800 119.496 118.700 -0.008 0.000 2.381 268 N HA 0.125 4.859 4.740 -0.010 0.000 0.289 268 N C 1.441 176.941 175.510 -0.017 0.000 1.288 268 N CA -0.272 52.773 53.050 -0.008 0.000 0.960 268 N CB -0.211 38.279 38.487 0.005 0.000 1.116 268 N HN 0.434 nan 8.380 nan 0.000 0.557 269 S N -1.492 114.209 115.700 0.001 0.000 2.423 269 S HA -0.087 4.378 4.470 -0.010 0.000 0.231 269 S C 0.583 175.181 174.600 -0.003 0.000 1.014 269 S CA 0.617 58.822 58.200 0.008 0.000 0.965 269 S CB -0.487 62.729 63.200 0.027 0.000 0.785 269 S HN 0.644 nan 8.310 nan 0.000 0.495 270 K N 1.410 121.808 120.400 -0.004 0.000 3.101 270 K HA 0.398 4.712 4.320 -0.010 0.000 0.229 270 K C 1.079 177.671 176.600 -0.012 0.000 1.232 270 K CA 0.237 56.519 56.287 -0.008 0.000 1.210 270 K CB -0.246 32.253 32.500 -0.003 0.000 1.284 270 K HN 0.404 nan 8.250 nan 0.000 0.448 271 G N 1.388 110.176 108.800 -0.021 0.000 2.230 271 G HA2 -0.391 3.563 3.960 -0.010 0.000 0.270 271 G HA3 -0.391 3.563 3.960 -0.010 0.000 0.270 271 G C 0.336 175.230 174.900 -0.010 0.000 0.987 271 G CA 0.979 46.065 45.100 -0.024 0.000 0.664 271 G HN 0.577 nan 8.290 nan 0.000 0.539 272 Q N 0.078 119.877 119.800 -0.001 0.000 2.382 272 Q HA 0.310 4.644 4.340 -0.010 0.000 0.229 272 Q C 0.130 176.143 176.000 0.022 0.000 1.006 272 Q CA -0.584 55.226 55.803 0.011 0.000 0.916 272 Q CB 0.283 29.029 28.738 0.013 0.000 1.235 272 Q HN 0.369 nan 8.270 nan 0.000 0.512 273 N N 1.306 120.029 118.700 0.037 0.000 2.419 273 N HA 0.158 4.892 4.740 -0.010 0.000 0.277 273 N C -0.491 175.073 175.510 0.089 0.000 1.006 273 N CA -0.415 52.670 53.050 0.059 0.000 0.923 273 N CB 0.885 39.408 38.487 0.060 0.000 1.140 273 N HN 0.626 nan 8.380 nan 0.000 0.488 274 C N 2.289 121.664 119.300 0.125 0.000 2.735 274 C HA 0.457 4.911 4.460 -0.010 0.000 0.271 274 C C 1.192 176.378 174.990 0.326 0.000 1.281 274 C CA 0.166 59.307 59.018 0.205 0.000 1.719 274 C CB -0.764 27.110 27.740 0.222 0.000 2.024 274 C HN 0.886 nan 8.230 nan 0.000 0.566 275 G N -1.255 107.680 108.800 0.224 0.000 2.345 275 G HA2 0.342 4.297 3.960 -0.010 0.000 0.285 275 G HA3 0.342 4.297 3.960 -0.010 0.000 0.285 275 G C -2.288 172.670 174.900 0.097 0.000 1.297 275 G CA -0.460 44.727 45.100 0.146 0.000 0.875 275 G HN -0.039 nan 8.290 nan 0.000 0.506 276 Y N 0.598 120.794 120.300 -0.174 0.000 2.462 276 Y HA 0.788 5.332 4.550 -0.010 0.000 0.346 276 Y C 0.265 176.049 175.900 -0.194 0.000 0.976 276 Y CA -0.913 57.102 58.100 -0.142 0.000 1.044 276 Y CB 2.029 40.419 38.460 -0.118 0.000 1.230 276 Y HN 0.666 nan 8.280 nan 0.000 0.455 277 R N 4.195 124.371 120.500 -0.539 0.000 2.393 277 R HA 0.510 4.844 4.340 -0.010 0.000 0.310 277 R C -0.406 175.650 176.300 -0.406 0.000 0.968 277 R CA -0.428 55.417 56.100 -0.425 0.000 0.867 277 R CB 0.847 30.975 30.300 -0.286 0.000 1.124 277 R HN 0.937 nan 8.270 nan 0.000 0.450 278 R N 2.308 122.572 120.500 -0.392 0.000 2.566 278 R HA 0.182 4.516 4.340 -0.010 0.000 0.388 278 R C -0.171 175.976 176.300 -0.256 0.000 0.989 278 R CA -0.230 55.728 56.100 -0.235 0.000 1.164 278 R CB 0.499 30.711 30.300 -0.146 0.000 1.459 278 R HN 0.752 nan 8.270 nan 0.000 0.553 279 C N -0.874 118.210 119.300 -0.361 0.000 3.156 279 C HA 0.628 5.082 4.460 -0.010 0.000 0.376 279 C C 0.233 175.129 174.990 -0.158 0.000 2.688 279 C CA -1.312 57.543 59.018 -0.272 0.000 1.735 279 C CB 0.591 28.107 27.740 -0.373 0.000 2.823 279 C HN 0.315 nan 8.230 nan 0.000 0.483 280 R N 0.998 121.446 120.500 -0.087 0.000 2.390 280 R HA 0.597 4.931 4.340 -0.010 0.000 0.291 280 R C -0.296 176.038 176.300 0.056 0.000 1.070 280 R CA 0.325 56.429 56.100 0.007 0.000 1.014 280 R CB 0.501 30.828 30.300 0.045 0.000 1.007 280 R HN 1.038 nan 8.270 nan 0.000 0.466 281 A N 2.703 125.578 122.820 0.092 0.000 2.327 281 A HA 0.239 4.554 4.320 -0.010 0.000 0.283 281 A C 0.940 178.619 177.584 0.158 0.000 1.127 281 A CA -0.170 51.948 52.037 0.135 0.000 0.810 281 A CB 0.958 20.042 19.000 0.140 0.000 1.066 281 A HN 1.024 nan 8.150 nan 0.000 0.492 282 S N 1.740 117.548 115.700 0.180 0.000 2.461 282 S HA 0.045 4.509 4.470 -0.010 0.000 0.228 282 S C 1.212 175.914 174.600 0.170 0.000 1.005 282 S CA 0.974 59.278 58.200 0.173 0.000 0.942 282 S CB -0.097 63.210 63.200 0.178 0.000 0.776 282 S HN 1.243 nan 8.310 nan 0.000 0.514 283 G N 1.751 110.680 108.800 0.215 0.000 3.609 283 G HA2 0.489 4.443 3.960 -0.010 0.000 0.280 283 G HA3 0.489 4.443 3.960 -0.010 0.000 0.280 283 G C 0.147 175.182 174.900 0.224 0.000 1.155 283 G CA -0.004 45.230 45.100 0.223 0.000 0.876 283 G HN 0.489 nan 8.290 nan 0.000 0.535 284 V N -2.064 117.971 119.914 0.202 0.000 3.096 284 V HA 0.499 4.613 4.120 -0.010 0.000 0.319 284 V C 1.512 177.704 176.094 0.164 0.000 1.082 284 V CA -0.926 61.514 62.300 0.232 0.000 1.022 284 V CB 1.614 33.627 31.823 0.316 0.000 1.103 284 V HN 0.035 nan 8.190 nan 0.000 0.455 285 L N 1.922 123.257 121.223 0.186 0.000 2.109 285 L HA -0.038 4.297 4.340 -0.010 0.000 0.207 285 L C 2.372 179.261 176.870 0.031 0.000 1.086 285 L CA 2.741 57.658 54.840 0.129 0.000 0.760 285 L CB -0.585 41.576 42.059 0.169 0.000 0.910 285 L HN 1.050 nan 8.230 nan 0.000 0.437 286 T N -5.152 109.348 114.554 -0.091 0.000 3.148 286 T HA -0.083 4.261 4.350 -0.010 0.000 0.253 286 T C 1.753 176.398 174.700 -0.091 0.000 1.134 286 T CA 0.845 62.837 62.100 -0.180 0.000 1.051 286 T CB -0.782 67.800 68.868 -0.476 0.000 0.959 286 T HN 0.401 nan 8.240 nan 0.000 0.525 287 T N 1.086 115.623 114.554 -0.028 0.000 2.746 287 T HA -0.149 4.195 4.350 -0.010 0.000 0.267 287 T C 2.164 176.904 174.700 0.067 0.000 1.039 287 T CA 1.889 64.012 62.100 0.038 0.000 1.142 287 T CB -0.708 68.210 68.868 0.083 0.000 0.866 287 T HN 0.473 nan 8.240 nan 0.000 0.444 288 S N -0.436 115.281 115.700 0.028 0.000 2.338 288 S HA -0.131 4.333 4.470 -0.010 0.000 0.218 288 S C 2.540 177.183 174.600 0.071 0.000 1.032 288 S CA 1.579 59.791 58.200 0.019 0.000 0.999 288 S CB -1.239 61.882 63.200 -0.131 0.000 0.905 288 S HN 0.788 nan 8.310 nan 0.000 0.439 289 C N 1.612 120.923 119.300 0.018 0.000 2.422 289 C HA 0.127 4.581 4.460 -0.010 0.000 0.279 289 C C 2.748 177.795 174.990 0.096 0.000 1.305 289 C CA 1.067 60.113 59.018 0.046 0.000 1.757 289 C CB -1.917 25.800 27.740 -0.038 0.000 1.962 289 C HN 0.701 nan 8.230 nan 0.000 0.499 290 G N 0.673 109.535 108.800 0.103 0.000 2.414 290 G HA2 -0.190 3.765 3.960 -0.010 0.000 0.215 290 G HA3 -0.190 3.765 3.960 -0.010 0.000 0.215 290 G C 1.506 176.501 174.900 0.158 0.000 1.188 290 G CA 1.039 46.208 45.100 0.116 0.000 0.783 290 G HN 0.575 nan 8.290 nan 0.000 0.537 291 N N 0.452 119.272 118.700 0.199 0.000 2.166 291 N HA -0.076 4.658 4.740 -0.010 0.000 0.186 291 N C 2.375 177.954 175.510 0.116 0.000 1.019 291 N CA 1.600 54.816 53.050 0.277 0.000 0.856 291 N CB -0.686 37.942 38.487 0.235 0.000 0.993 291 N HN 0.259 nan 8.380 nan 0.000 0.426 292 T N 1.197 115.824 114.554 0.122 0.000 2.777 292 T HA 0.002 4.346 4.350 -0.010 0.000 0.266 292 T C 2.115 176.886 174.700 0.117 0.000 1.040 292 T CA 0.638 62.810 62.100 0.121 0.000 1.141 292 T CB -0.253 68.755 68.868 0.234 0.000 0.868 292 T HN 0.118 nan 8.240 nan 0.000 0.444 293 L N 0.609 121.885 121.223 0.087 0.000 2.093 293 L HA -0.095 4.240 4.340 -0.010 0.000 0.208 293 L C 2.898 179.847 176.870 0.132 0.000 1.085 293 L CA 1.160 56.033 54.840 0.055 0.000 0.755 293 L CB -0.732 41.327 42.059 0.001 0.000 0.904 293 L HN 0.271 nan 8.230 nan 0.000 0.435 294 T N -1.771 112.880 114.554 0.163 0.000 2.812 294 T HA -0.210 4.134 4.350 -0.010 0.000 0.264 294 T C 1.971 176.832 174.700 0.269 0.000 1.042 294 T CA 1.356 63.587 62.100 0.218 0.000 1.140 294 T CB -0.422 68.621 68.868 0.291 0.000 0.870 294 T HN 0.464 nan 8.240 nan 0.000 0.445 295 C N 0.784 120.228 119.300 0.241 0.000 2.440 295 C HA -0.051 4.403 4.460 -0.010 0.000 0.278 295 C C 2.380 177.451 174.990 0.135 0.000 1.295 295 C CA 0.327 59.431 59.018 0.142 0.000 1.738 295 C CB -1.426 26.236 27.740 -0.130 0.000 1.987 295 C HN 0.652 nan 8.230 nan 0.000 0.492 296 Y N 1.142 121.461 120.300 0.032 0.000 2.163 296 Y HA -0.088 4.458 4.550 -0.008 0.000 0.288 296 Y C 2.164 178.067 175.900 0.005 0.000 1.136 296 Y CA 2.089 60.200 58.100 0.019 0.000 1.147 296 Y CB -0.558 37.902 38.460 -0.000 0.000 0.987 296 Y HN 0.322 nan 8.280 nan 0.000 0.509 297 L N 1.018 122.306 121.223 0.108 0.000 2.046 297 L HA -0.143 4.191 4.340 -0.010 0.000 0.208 297 L C 2.049 178.840 176.870 -0.131 0.000 1.077 297 L CA 1.923 56.722 54.840 -0.069 0.000 0.747 297 L CB -0.790 41.207 42.059 -0.103 0.000 0.896 297 L HN 0.122 nan 8.230 nan 0.000 0.432 298 K N -0.409 119.989 120.400 -0.003 0.000 2.057 298 K HA -0.002 4.312 4.320 -0.010 0.000 0.206 298 K C 2.093 178.740 176.600 0.078 0.000 1.050 298 K CA 1.186 57.514 56.287 0.067 0.000 0.935 298 K CB -0.333 32.290 32.500 0.205 0.000 0.715 298 K HN 0.493 nan 8.250 nan 0.000 0.439 299 A N 0.779 123.603 122.820 0.007 0.000 1.930 299 A HA -0.103 4.212 4.320 -0.010 0.000 0.217 299 A C 2.178 179.779 177.584 0.028 0.000 1.175 299 A CA 1.524 53.586 52.037 0.041 0.000 0.627 299 A CB -0.371 18.687 19.000 0.097 0.000 0.815 299 A HN 0.125 nan 8.150 nan 0.000 0.443 300 S N -0.189 115.406 115.700 -0.175 0.000 2.345 300 S HA -0.028 4.437 4.470 -0.010 0.000 0.220 300 S C 2.369 176.927 174.600 -0.071 0.000 1.031 300 S CA 1.216 59.285 58.200 -0.218 0.000 0.996 300 S CB -0.471 62.459 63.200 -0.449 0.000 0.882 300 S HN 0.784 nan 8.310 nan 0.000 0.445 301 A N 1.386 124.189 122.820 -0.029 0.000 1.933 301 A HA 0.074 4.388 4.320 -0.010 0.000 0.218 301 A C 2.294 179.973 177.584 0.157 0.000 1.175 301 A CA 1.771 53.864 52.037 0.094 0.000 0.628 301 A CB -0.988 18.098 19.000 0.145 0.000 0.814 301 A HN 0.522 nan 8.150 nan 0.000 0.444 302 A N -1.306 121.613 122.820 0.165 0.000 1.969 302 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 302 A C 2.250 179.875 177.584 0.069 0.000 1.169 302 A CA 1.534 53.533 52.037 -0.063 0.000 0.635 302 A CB -1.120 17.547 19.000 -0.555 0.000 0.810 302 A HN 0.584 nan 8.150 nan 0.000 0.445 303 C N -0.782 118.647 119.300 0.215 0.000 2.446 303 C HA -0.052 4.403 4.460 -0.010 0.000 0.277 303 C C 2.829 177.849 174.990 0.050 0.000 1.275 303 C CA 0.962 60.130 59.018 0.251 0.000 1.727 303 C CB -1.193 26.640 27.740 0.155 0.000 2.010 303 C HN 0.599 nan 8.230 nan 0.000 0.486 304 R N 1.196 121.641 120.500 -0.091 0.000 2.152 304 R HA -0.077 4.257 4.340 -0.010 0.000 0.232 304 R C 2.251 178.356 176.300 -0.326 0.000 1.117 304 R CA 1.341 57.276 56.100 -0.275 0.000 0.981 304 R CB -0.503 29.494 30.300 -0.505 0.000 0.870 304 R HN 0.529 nan 8.270 nan 0.000 0.451 305 A N 0.701 123.398 122.820 -0.205 0.000 2.131 305 A HA -0.057 4.257 4.320 -0.010 0.000 0.220 305 A C 1.673 179.263 177.584 0.009 0.000 1.158 305 A CA 1.868 53.881 52.037 -0.039 0.000 0.665 305 A CB -0.146 18.853 19.000 -0.001 0.000 0.795 305 A HN 0.447 nan 8.150 nan 0.000 0.460 306 A N -1.293 121.534 122.820 0.013 0.000 1.826 306 A HA 0.516 4.830 4.320 -0.010 0.000 0.178 306 A C 0.077 177.674 177.584 0.021 0.000 1.903 306 A CA -0.058 51.999 52.037 0.033 0.000 1.555 306 A CB -0.166 18.872 19.000 0.062 0.000 1.241 306 A HN 0.059 nan 8.150 nan 0.000 0.769 307 K N 1.588 122.008 120.400 0.035 0.000 2.327 307 K HA -0.033 4.281 4.320 -0.010 0.000 0.249 307 K C 0.186 176.787 176.600 0.002 0.000 1.244 307 K CA 0.513 56.813 56.287 0.020 0.000 1.253 307 K CB -0.775 31.743 32.500 0.030 0.000 0.748 307 K HN 0.499 nan 8.250 nan 0.000 0.518 308 L N 1.120 122.345 121.223 0.003 0.000 2.685 308 L HA 0.134 4.468 4.340 -0.010 0.000 0.233 308 L C 0.946 177.813 176.870 -0.004 0.000 1.173 308 L CA 0.078 54.919 54.840 0.001 0.000 0.961 308 L CB -0.762 41.301 42.059 0.007 0.000 1.217 308 L HN 0.524 nan 8.230 nan 0.000 0.478 309 Q N -0.287 119.508 119.800 -0.008 0.000 3.079 309 Q HA 0.396 4.730 4.340 -0.010 0.000 0.199 309 Q C -0.990 174.996 176.000 -0.022 0.000 1.156 309 Q CA -0.770 55.023 55.803 -0.017 0.000 0.442 309 Q CB 0.397 29.121 28.738 -0.023 0.000 5.300 309 Q HN 0.321 nan 8.270 nan 0.000 0.308 310 D N 0.625 121.004 120.400 -0.035 0.000 2.408 310 D HA 0.350 4.984 4.640 -0.010 0.000 0.261 310 D C -0.728 175.541 176.300 -0.053 0.000 1.190 310 D CA -0.294 53.682 54.000 -0.039 0.000 0.910 310 D CB 1.013 41.786 40.800 -0.045 0.000 1.097 310 D HN 0.306 nan 8.370 nan 0.000 0.522 311 C N 1.077 120.353 119.300 -0.040 0.000 2.534 311 C HA 0.586 5.040 4.460 -0.010 0.000 0.385 311 C C 0.802 175.766 174.990 -0.045 0.000 1.264 311 C CA 0.251 59.237 59.018 -0.054 0.000 2.342 311 C CB 0.831 28.549 27.740 -0.036 0.000 2.564 311 C HN 0.523 nan 8.230 nan 0.000 0.603 312 T N 4.150 118.662 114.554 -0.070 0.000 3.293 312 T HA 0.461 4.805 4.350 -0.010 0.000 0.320 312 T C -0.643 174.027 174.700 -0.050 0.000 0.995 312 T CA -0.346 61.739 62.100 -0.025 0.000 1.041 312 T CB 0.736 69.569 68.868 -0.059 0.000 1.058 312 T HN 0.720 nan 8.240 nan 0.000 0.453 313 M N 2.623 122.246 119.600 0.038 0.000 2.662 313 M HA 0.883 5.357 4.480 -0.010 0.000 0.310 313 M C -1.657 174.744 176.300 0.169 0.000 1.204 313 M CA -1.386 53.929 55.300 0.026 0.000 0.891 313 M CB 2.035 34.630 32.600 -0.007 0.000 1.732 313 M HN 0.393 nan 8.290 nan 0.000 0.467 314 L N 2.022 123.316 121.223 0.117 0.000 2.409 314 L HA 0.735 5.069 4.340 -0.010 0.000 0.272 314 L C -1.637 175.265 176.870 0.053 0.000 0.980 314 L CA -0.435 54.511 54.840 0.176 0.000 0.826 314 L CB 2.151 44.323 42.059 0.189 0.000 1.268 314 L HN 0.664 nan 8.230 nan 0.000 0.407 315 V N 4.484 124.415 119.914 0.029 0.000 2.487 315 V HA 0.553 4.667 4.120 -0.010 0.000 0.298 315 V C -0.498 175.464 176.094 -0.220 0.000 1.028 315 V CA -0.707 61.576 62.300 -0.028 0.000 0.860 315 V CB 1.776 33.663 31.823 0.105 0.000 0.991 315 V HN 0.767 nan 8.190 nan 0.000 0.427 316 N N 3.868 122.394 118.700 -0.290 0.000 2.623 316 N HA 0.450 5.184 4.740 -0.010 0.000 0.256 316 N C 0.723 176.148 175.510 -0.142 0.000 1.045 316 N CA 0.416 53.115 53.050 -0.585 0.000 0.863 316 N CB 2.123 40.190 38.487 -0.700 0.000 1.182 316 N HN 1.017 nan 8.380 nan 0.000 0.523 317 G N 3.349 112.184 108.800 0.058 0.000 2.634 317 G HA2 -0.410 3.544 3.960 -0.010 0.000 0.318 317 G HA3 -0.410 3.544 3.960 -0.010 0.000 0.318 317 G C 0.603 175.402 174.900 -0.168 0.000 1.207 317 G CA 0.987 46.131 45.100 0.074 0.000 0.987 317 G HN 0.644 nan 8.290 nan 0.000 0.547 318 D N 1.064 121.320 120.400 -0.239 0.000 2.333 318 D HA 0.092 4.726 4.640 -0.010 0.000 0.208 318 D C 0.341 176.536 176.300 -0.174 0.000 0.984 318 D CA 0.511 54.219 54.000 -0.485 0.000 0.873 318 D CB -0.165 40.430 40.800 -0.341 0.000 0.935 318 D HN 0.373 nan 8.370 nan 0.000 0.521 319 D N 0.883 121.239 120.400 -0.073 0.000 2.383 319 D HA 0.333 4.967 4.640 -0.010 0.000 0.252 319 D C -0.436 175.850 176.300 -0.024 0.000 1.166 319 D CA -0.095 53.894 54.000 -0.018 0.000 0.879 319 D CB 1.517 42.310 40.800 -0.012 0.000 1.164 319 D HN 0.124 nan 8.370 nan 0.000 0.462 320 L N 3.533 124.776 121.223 0.033 0.000 2.455 320 L HA 0.541 4.875 4.340 -0.010 0.000 0.264 320 L C -1.649 175.220 176.870 -0.001 0.000 0.968 320 L CA -0.663 54.194 54.840 0.029 0.000 0.827 320 L CB 2.128 44.241 42.059 0.089 0.000 1.317 320 L HN 0.135 nan 8.230 nan 0.000 0.407 321 V N 5.501 125.364 119.914 -0.085 0.000 2.876 321 V HA 0.902 5.016 4.120 -0.010 0.000 0.312 321 V C -1.781 174.130 176.094 -0.304 0.000 1.085 321 V CA -0.064 62.118 62.300 -0.197 0.000 0.945 321 V CB 2.328 34.067 31.823 -0.140 0.000 1.017 321 V HN 0.958 nan 8.190 nan 0.000 0.428 322 V N 6.729 126.298 119.914 -0.574 0.000 2.733 322 V HA 0.702 4.816 4.120 -0.010 0.000 0.306 322 V C -1.280 174.518 176.094 -0.495 0.000 1.084 322 V CA -0.438 61.537 62.300 -0.541 0.000 0.905 322 V CB 1.844 33.263 31.823 -0.673 0.000 1.010 322 V HN 0.873 nan 8.190 nan 0.000 0.424 323 I N 6.955 127.359 120.570 -0.276 0.000 2.378 323 I HA 0.747 4.912 4.170 -0.010 0.000 0.291 323 I C 0.192 176.190 176.117 -0.199 0.000 0.992 323 I CA -0.326 60.861 61.300 -0.187 0.000 1.154 323 I CB 1.527 39.482 38.000 -0.075 0.000 1.315 323 I HN 1.068 nan 8.210 nan 0.000 0.448 324 C N 2.806 121.989 119.300 -0.195 0.000 3.318 324 C HA 0.619 5.073 4.460 -0.010 0.000 0.329 324 C C -0.166 174.719 174.990 -0.176 0.000 1.449 324 C CA -0.908 58.019 59.018 -0.152 0.000 1.397 324 C CB 1.620 29.312 27.740 -0.079 0.000 1.810 324 C HN 0.592 nan 8.230 nan 0.000 0.449 325 E N 1.162 121.288 120.200 -0.124 0.000 2.392 325 E HA 0.433 4.777 4.350 -0.010 0.000 0.259 325 E C -0.048 176.511 176.600 -0.068 0.000 1.108 325 E CA 0.340 56.671 56.400 -0.114 0.000 0.916 325 E CB 1.337 30.991 29.700 -0.077 0.000 0.989 325 E HN 0.737 nan 8.360 nan 0.000 0.432 326 S N -0.506 115.169 115.700 -0.043 0.000 2.681 326 S HA 0.665 5.129 4.470 -0.010 0.000 0.299 326 S C -0.423 174.189 174.600 0.021 0.000 1.113 326 S CA 0.015 58.232 58.200 0.030 0.000 1.013 326 S CB 1.147 64.421 63.200 0.123 0.000 1.076 326 S HN 0.440 nan 8.310 nan 0.000 0.534 327 A N 1.544 124.388 122.820 0.039 0.000 2.568 327 A HA 0.683 4.997 4.320 -0.010 0.000 0.287 327 A C 0.543 178.142 177.584 0.024 0.000 0.967 327 A CA 0.216 52.265 52.037 0.020 0.000 1.004 327 A CB -0.549 18.459 19.000 0.014 0.000 1.233 327 A HN 1.856 nan 8.150 nan 0.000 0.513 328 G N -1.288 107.535 108.800 0.038 0.000 2.587 328 G HA2 0.062 4.017 3.960 -0.010 0.000 0.686 328 G HA3 0.062 4.017 3.960 -0.010 0.000 0.686 328 G C 0.396 175.327 174.900 0.053 0.000 1.236 328 G CA -0.122 44.988 45.100 0.016 0.000 0.820 328 G HN 0.459 nan 8.290 nan 0.000 0.645 329 T N 0.260 114.816 114.554 0.003 0.000 2.595 329 T HA -0.171 4.173 4.350 -0.010 0.000 0.264 329 T C 2.325 177.065 174.700 0.067 0.000 1.058 329 T CA 2.250 64.377 62.100 0.045 0.000 1.166 329 T CB -0.367 68.471 68.868 -0.051 0.000 0.863 329 T HN 0.614 nan 8.240 nan 0.000 0.415 330 Q N 0.129 119.945 119.800 0.027 0.000 2.170 330 Q HA -0.137 4.198 4.340 -0.010 0.000 0.203 330 Q C 2.407 178.422 176.000 0.024 0.000 0.976 330 Q CA 1.083 56.900 55.803 0.023 0.000 0.858 330 Q CB 0.090 28.833 28.738 0.009 0.000 0.907 330 Q HN 0.556 nan 8.270 nan 0.000 0.433 331 E N 0.282 120.497 120.200 0.026 0.000 2.051 331 E HA -0.159 4.185 4.350 -0.010 0.000 0.189 331 E C 1.386 178.002 176.600 0.027 0.000 0.979 331 E CA 1.038 57.451 56.400 0.022 0.000 0.803 331 E CB -0.377 29.334 29.700 0.019 0.000 0.761 331 E HN 0.344 nan 8.360 nan 0.000 0.451 332 D N 1.401 121.832 120.400 0.051 0.000 2.182 332 D HA -0.080 4.555 4.640 -0.010 0.000 0.201 332 D C 1.853 178.161 176.300 0.014 0.000 0.986 332 D CA 1.626 55.657 54.000 0.051 0.000 0.847 332 D CB -0.169 40.709 40.800 0.130 0.000 0.942 332 D HN 0.257 nan 8.370 nan 0.000 0.467 333 A N 0.553 123.390 122.820 0.029 0.000 1.873 333 A HA 0.014 4.328 4.320 -0.010 0.000 0.215 333 A C 2.258 179.831 177.584 -0.019 0.000 1.186 333 A CA 1.884 53.923 52.037 0.002 0.000 0.616 333 A CB -0.778 18.235 19.000 0.023 0.000 0.823 333 A HN 0.226 nan 8.150 nan 0.000 0.442 334 A N -0.819 121.998 122.820 -0.005 0.000 2.015 334 A HA -0.003 4.311 4.320 -0.010 0.000 0.219 334 A C 2.362 179.940 177.584 -0.009 0.000 1.163 334 A CA 1.833 53.867 52.037 -0.005 0.000 0.646 334 A CB -0.640 18.361 19.000 0.002 0.000 0.806 334 A HN 0.422 nan 8.150 nan 0.000 0.448 335 S N -0.441 115.249 115.700 -0.016 0.000 2.368 335 S HA -0.071 4.393 4.470 -0.010 0.000 0.224 335 S C 1.617 176.192 174.600 -0.042 0.000 1.029 335 S CA 1.275 59.465 58.200 -0.016 0.000 0.988 335 S CB -0.261 62.928 63.200 -0.018 0.000 0.838 335 S HN 0.402 nan 8.310 nan 0.000 0.462 336 L N 1.355 122.500 121.223 -0.129 0.000 2.291 336 L HA 0.151 4.485 4.340 -0.010 0.000 0.214 336 L C 2.305 179.160 176.870 -0.025 0.000 1.120 336 L CA 1.181 55.888 54.840 -0.221 0.000 0.799 336 L CB -0.624 41.202 42.059 -0.389 0.000 0.925 336 L HN 0.158 nan 8.230 nan 0.000 0.446 337 R N -0.697 119.794 120.500 -0.016 0.000 2.061 337 R HA -0.111 4.223 4.340 -0.010 0.000 0.230 337 R C 2.187 178.499 176.300 0.019 0.000 1.140 337 R CA 1.596 57.700 56.100 0.005 0.000 0.940 337 R CB -0.359 29.937 30.300 -0.005 0.000 0.839 337 R HN 0.184 nan 8.270 nan 0.000 0.429 338 V N 0.997 120.923 119.914 0.018 0.000 2.287 338 V HA -0.281 3.834 4.120 -0.010 0.000 0.248 338 V C 2.070 178.166 176.094 0.004 0.000 1.053 338 V CA 2.019 64.322 62.300 0.006 0.000 1.027 338 V CB -0.707 31.126 31.823 0.017 0.000 0.646 338 V HN 0.295 nan 8.190 nan 0.000 0.447 339 F N 1.439 121.334 119.950 -0.091 0.000 2.091 339 F HA -0.284 4.238 4.527 -0.009 0.000 0.299 339 F C 2.470 178.215 175.800 -0.091 0.000 1.103 339 F CA 2.510 60.450 58.000 -0.099 0.000 1.228 339 F CB -0.659 38.257 39.000 -0.139 0.000 0.984 339 F HN 0.108 nan 8.300 nan 0.000 0.477 340 T N -0.156 114.454 114.554 0.094 0.000 2.746 340 T HA -0.216 4.128 4.350 -0.010 0.000 0.267 340 T C 1.742 176.399 174.700 -0.071 0.000 1.039 340 T CA 1.758 63.922 62.100 0.106 0.000 1.142 340 T CB -0.333 68.656 68.868 0.201 0.000 0.866 340 T HN 0.382 nan 8.240 nan 0.000 0.444 341 E N 0.559 120.704 120.200 -0.091 0.000 2.077 341 E HA -0.091 4.253 4.350 -0.010 0.000 0.193 341 E C 2.445 178.894 176.600 -0.250 0.000 0.989 341 E CA 1.064 57.387 56.400 -0.128 0.000 0.800 341 E CB -0.187 29.455 29.700 -0.096 0.000 0.746 341 E HN 0.474 nan 8.360 nan 0.000 0.452 342 A N 0.729 123.335 122.820 -0.356 0.000 1.873 342 A HA -0.190 4.124 4.320 -0.010 0.000 0.215 342 A C 2.112 179.211 177.584 -0.808 0.000 1.186 342 A CA 1.252 52.920 52.037 -0.615 0.000 0.616 342 A CB -0.344 18.326 19.000 -0.549 0.000 0.823 342 A HN 0.155 nan 8.150 nan 0.000 0.442 343 M N -0.023 119.218 119.600 -0.599 0.000 2.106 343 M HA -0.134 4.341 4.480 -0.010 0.000 0.259 343 M C 2.132 178.332 176.300 -0.166 0.000 1.068 343 M CA 2.142 57.210 55.300 -0.387 0.000 1.100 343 M CB -1.920 30.374 32.600 -0.511 0.000 1.351 343 M HN 0.474 nan 8.290 nan 0.000 0.404 344 T N -0.794 113.672 114.554 -0.148 0.000 2.867 344 T HA -0.116 4.228 4.350 -0.010 0.000 0.268 344 T C 1.979 176.618 174.700 -0.102 0.000 1.057 344 T CA 1.112 63.169 62.100 -0.072 0.000 1.136 344 T CB -0.188 68.645 68.868 -0.059 0.000 0.874 344 T HN 0.285 nan 8.240 nan 0.000 0.466 345 R N -0.012 120.360 120.500 -0.213 0.000 2.115 345 R HA 0.038 4.372 4.340 -0.010 0.000 0.230 345 R C 1.553 177.824 176.300 -0.049 0.000 1.111 345 R CA 1.174 57.163 56.100 -0.185 0.000 0.976 345 R CB -0.226 29.884 30.300 -0.315 0.000 0.870 345 R HN 0.577 nan 8.270 nan 0.000 0.445 346 Y N -1.004 119.241 120.300 -0.092 0.000 2.490 346 Y HA 0.091 4.639 4.550 -0.003 0.000 0.281 346 Y C 0.650 176.509 175.900 -0.069 0.000 1.174 346 Y CA -0.098 57.939 58.100 -0.105 0.000 1.295 346 Y CB 0.536 38.959 38.460 -0.061 0.000 1.062 346 Y HN 0.005 nan 8.280 nan 0.000 0.522 347 S N 0.822 116.572 115.700 0.083 0.000 3.963 347 S HA -0.138 4.326 4.470 -0.010 0.000 0.438 347 S C -0.339 174.296 174.600 0.058 0.000 0.879 347 S CA 0.284 58.511 58.200 0.045 0.000 1.262 347 S CB -1.341 61.873 63.200 0.024 0.000 0.850 347 S HN 0.642 nan 8.310 nan 0.000 0.570 348 A N 2.385 125.263 122.820 0.097 0.000 3.464 348 A HA 0.569 4.883 4.320 -0.010 0.000 0.243 348 A C -2.333 175.395 177.584 0.240 0.000 1.100 348 A CA -0.454 51.697 52.037 0.190 0.000 0.957 348 A CB 0.911 20.072 19.000 0.269 0.000 1.340 348 A HN 0.481 nan 8.150 nan 0.000 0.645 349 P HA 0.356 nan 4.420 nan 0.000 0.272 349 P C -2.980 174.404 177.300 0.139 0.000 1.223 349 P CA -1.052 62.116 63.100 0.114 0.000 0.784 349 P CB 0.758 32.448 31.700 -0.016 0.000 0.923 350 P HA 0.156 nan 4.420 nan 0.000 0.290 350 P C 0.831 178.072 177.300 -0.098 0.000 1.275 350 P CA -0.119 62.896 63.100 -0.143 0.000 0.841 350 P CB 1.192 32.674 31.700 -0.363 0.000 1.042 351 G N 2.342 111.087 108.800 -0.092 0.000 2.424 351 G HA2 -0.038 3.916 3.960 -0.010 0.000 0.214 351 G HA3 -0.038 3.916 3.960 -0.010 0.000 0.214 351 G C 0.032 174.889 174.900 -0.071 0.000 1.202 351 G CA 0.429 45.497 45.100 -0.053 0.000 0.793 351 G HN 0.495 nan 8.290 nan 0.000 0.534 352 D N 0.811 121.152 120.400 -0.099 0.000 2.256 352 D HA 0.391 5.025 4.640 -0.010 0.000 0.246 352 D C -2.546 173.675 176.300 -0.131 0.000 1.042 352 D CA -1.185 52.763 54.000 -0.087 0.000 0.841 352 D CB 2.109 42.870 40.800 -0.065 0.000 1.223 352 D HN -0.013 nan 8.370 nan 0.000 0.470 353 P HA 0.150 nan 4.420 nan 0.000 0.270 353 P C -2.442 174.800 177.300 -0.097 0.000 1.223 353 P CA -0.940 62.102 63.100 -0.097 0.000 0.785 353 P CB -0.244 31.426 31.700 -0.050 0.000 0.923 354 P HA 0.191 nan 4.420 nan 0.000 0.280 354 P C -1.030 176.231 177.300 -0.065 0.000 1.244 354 P CA -0.106 62.965 63.100 -0.048 0.000 0.784 354 P CB 0.817 32.483 31.700 -0.057 0.000 0.913 355 Q N 3.911 123.705 119.800 -0.010 0.000 2.333 355 Q HA 0.423 4.757 4.340 -0.010 0.000 0.267 355 Q C -2.414 173.589 176.000 0.006 0.000 1.012 355 Q CA -2.494 53.303 55.803 -0.009 0.000 0.824 355 Q CB 1.860 30.605 28.738 0.011 0.000 1.290 355 Q HN 0.321 nan 8.270 nan 0.000 0.449 356 P HA 0.128 nan 4.420 nan 0.000 0.276 356 P C -0.923 176.255 177.300 -0.204 0.000 1.230 356 P CA -0.116 62.922 63.100 -0.103 0.000 0.776 356 P CB 1.140 32.775 31.700 -0.109 0.000 0.888 357 E N 1.595 121.623 120.200 -0.286 0.000 2.221 357 E HA 0.387 4.731 4.350 -0.010 0.000 0.268 357 E C -0.623 175.725 176.600 -0.420 0.000 0.933 357 E CA -0.579 55.695 56.400 -0.210 0.000 0.809 357 E CB 0.932 30.606 29.700 -0.044 0.000 1.190 357 E HN 0.370 nan 8.360 nan 0.000 0.406 358 Y N -0.575 119.854 120.300 0.215 0.000 2.610 358 Y HA 0.288 4.831 4.550 -0.011 0.000 0.254 358 Y C 0.018 176.103 175.900 0.308 0.000 1.110 358 Y CA -0.428 57.851 58.100 0.298 0.000 1.238 358 Y CB 1.249 39.806 38.460 0.161 0.000 1.322 358 Y HN 0.278 nan 8.280 nan 0.000 0.547 359 D N 1.138 121.665 120.400 0.212 0.000 2.458 359 D HA 0.125 4.760 4.640 -0.010 0.000 0.258 359 D C 1.149 177.310 176.300 -0.232 0.000 1.134 359 D CA -0.109 53.911 54.000 0.034 0.000 0.915 359 D CB 1.044 41.871 40.800 0.046 0.000 1.028 359 D HN 0.116 nan 8.370 nan 0.000 0.508 360 L N 3.301 124.126 121.223 -0.664 0.000 2.149 360 L HA -0.267 4.068 4.340 -0.010 0.000 0.223 360 L C 1.841 178.415 176.870 -0.493 0.000 1.089 360 L CA 2.218 56.438 54.840 -1.034 0.000 0.800 360 L CB -0.337 40.846 42.059 -1.460 0.000 0.897 360 L HN 0.491 nan 8.230 nan 0.000 0.443 361 E N -1.100 118.916 120.200 -0.306 0.000 2.160 361 E HA -0.240 4.104 4.350 -0.010 0.000 0.195 361 E C 1.903 178.418 176.600 -0.142 0.000 0.991 361 E CA 1.403 57.695 56.400 -0.181 0.000 0.810 361 E CB -0.159 29.477 29.700 -0.106 0.000 0.742 361 E HN 0.556 nan 8.360 nan 0.000 0.466 362 L N 0.721 121.869 121.223 -0.124 0.000 2.599 362 L HA 0.115 4.449 4.340 -0.010 0.000 0.230 362 L C 0.359 177.180 176.870 -0.082 0.000 1.141 362 L CA 0.466 55.260 54.840 -0.077 0.000 0.877 362 L CB 0.155 42.193 42.059 -0.035 0.000 1.009 362 L HN 0.121 nan 8.230 nan 0.000 0.447 363 I N 0.061 120.553 120.570 -0.129 0.000 2.294 363 I HA 0.065 4.229 4.170 -0.010 0.000 0.295 363 I C 0.722 176.784 176.117 -0.092 0.000 1.098 363 I CA -0.082 61.153 61.300 -0.109 0.000 1.277 363 I CB 0.447 38.353 38.000 -0.157 0.000 1.434 363 I HN 0.037 nan 8.210 nan 0.000 0.498 364 T N 3.749 118.270 114.554 -0.055 0.000 2.837 364 T HA 0.561 4.906 4.350 -0.010 0.000 0.285 364 T C -0.242 174.446 174.700 -0.021 0.000 0.984 364 T CA -0.465 61.613 62.100 -0.038 0.000 1.049 364 T CB 1.236 70.087 68.868 -0.028 0.000 0.947 364 T HN 0.574 nan 8.240 nan 0.000 0.472 365 S N 2.808 118.503 115.700 -0.009 0.000 2.566 365 S HA 0.458 4.922 4.470 -0.010 0.000 0.273 365 S C -0.059 174.559 174.600 0.030 0.000 1.157 365 S CA -0.324 57.877 58.200 0.002 0.000 0.938 365 S CB 0.306 63.491 63.200 -0.025 0.000 1.087 365 S HN 1.387 nan 8.310 nan 0.000 0.474 366 C N 2.934 122.259 119.300 0.041 0.000 4.588 366 C HA -0.117 4.337 4.460 -0.010 0.000 0.295 366 C C 1.267 176.325 174.990 0.113 0.000 1.316 366 C CA 0.682 59.744 59.018 0.075 0.000 2.041 366 C CB -3.182 24.602 27.740 0.074 0.000 1.224 366 C HN 1.785 nan 8.230 nan 0.000 0.779 367 S N -0.856 114.892 115.700 0.080 0.000 3.445 367 S HA -0.204 4.260 4.470 -0.010 0.000 0.319 367 S C 0.296 174.938 174.600 0.070 0.000 1.209 367 S CA 1.706 59.948 58.200 0.069 0.000 0.934 367 S CB -0.845 62.410 63.200 0.091 0.000 0.999 367 S HN 2.211 nan 8.310 nan 0.000 0.582 368 S N 0.321 116.070 115.700 0.082 0.000 2.625 368 S HA 0.806 5.270 4.470 -0.010 0.000 0.271 368 S C -1.030 173.594 174.600 0.040 0.000 1.161 368 S CA -0.381 57.873 58.200 0.089 0.000 0.820 368 S CB 1.975 65.330 63.200 0.258 0.000 1.137 368 S HN 0.514 nan 8.310 nan 0.000 0.470 369 N N -0.527 118.179 118.700 0.010 0.000 2.902 369 N HA 0.514 5.248 4.740 -0.010 0.000 0.268 369 N C -1.668 173.782 175.510 -0.100 0.000 1.450 369 N CA -0.713 52.305 53.050 -0.053 0.000 0.819 369 N CB 1.369 39.809 38.487 -0.078 0.000 1.540 369 N HN 0.515 nan 8.380 nan 0.000 0.545 370 V N 0.356 120.182 119.914 -0.145 0.000 2.407 370 V HA 0.509 4.623 4.120 -0.010 0.000 0.278 370 V C 0.035 176.015 176.094 -0.191 0.000 1.037 370 V CA -0.232 61.965 62.300 -0.172 0.000 0.900 370 V CB 0.771 32.490 31.823 -0.172 0.000 0.983 370 V HN 0.813 nan 8.190 nan 0.000 0.459 371 S N 3.601 119.109 115.700 -0.320 0.000 2.627 371 S HA 0.832 5.296 4.470 -0.010 0.000 0.283 371 S C -1.009 173.508 174.600 -0.138 0.000 1.127 371 S CA -0.505 57.530 58.200 -0.275 0.000 0.863 371 S CB 2.072 65.043 63.200 -0.381 0.000 1.121 371 S HN 0.413 nan 8.310 nan 0.000 0.479 372 V N 1.802 121.686 119.914 -0.050 0.000 2.667 372 V HA 0.978 5.092 4.120 -0.010 0.000 0.308 372 V C 0.429 176.468 176.094 -0.092 0.000 1.048 372 V CA -0.236 61.953 62.300 -0.185 0.000 0.928 372 V CB 0.936 32.488 31.823 -0.451 0.000 1.004 372 V HN 1.127 nan 8.190 nan 0.000 0.444 373 A N 2.643 125.249 122.820 -0.357 0.000 2.535 373 A HA 0.915 5.229 4.320 -0.010 0.000 0.296 373 A C -1.513 175.528 177.584 -0.905 0.000 1.248 373 A CA -0.593 51.096 52.037 -0.580 0.000 0.686 373 A CB 1.630 20.157 19.000 -0.788 0.000 1.315 373 A HN 0.924 nan 8.150 nan 0.000 0.460 374 H N 0.084 118.794 119.070 -0.601 0.000 2.679 374 H HA 0.455 5.005 4.556 -0.010 0.000 0.360 374 H C -0.683 174.330 175.328 -0.525 0.000 1.105 374 H CA -0.326 55.407 56.048 -0.524 0.000 1.196 374 H CB 1.594 31.044 29.762 -0.520 0.000 1.636 374 H HN 0.819 nan 8.280 nan 0.000 0.531 375 D N 1.582 121.922 120.400 -0.099 0.000 2.469 375 D HA 0.183 4.817 4.640 -0.010 0.000 0.278 375 D C 1.267 177.692 176.300 0.209 0.000 1.231 375 D CA -0.066 53.942 54.000 0.013 0.000 1.075 375 D CB 0.755 41.550 40.800 -0.007 0.000 1.121 375 D HN 0.526 nan 8.370 nan 0.000 0.571 376 A N 0.257 123.165 122.820 0.147 0.000 1.873 376 A HA -0.215 4.099 4.320 -0.010 0.000 0.218 376 A C 2.158 179.796 177.584 0.090 0.000 1.193 376 A CA 3.175 55.279 52.037 0.112 0.000 0.629 376 A CB -1.251 17.793 19.000 0.073 0.000 0.826 376 A HN 0.676 nan 8.150 nan 0.000 0.447 377 S N -1.147 114.601 115.700 0.080 0.000 2.701 377 S HA 0.358 4.822 4.470 -0.010 0.000 0.220 377 S C 1.357 176.005 174.600 0.080 0.000 0.954 377 S CA 1.052 59.288 58.200 0.061 0.000 0.936 377 S CB -0.776 62.452 63.200 0.045 0.000 0.777 377 S HN 2.058 nan 8.310 nan 0.000 0.518 378 G N 0.883 109.772 108.800 0.147 0.000 2.175 378 G HA2 -0.342 3.612 3.960 -0.010 0.000 0.265 378 G HA3 -0.342 3.612 3.960 -0.010 0.000 0.265 378 G C 0.016 175.010 174.900 0.157 0.000 0.979 378 G CA 0.631 45.829 45.100 0.163 0.000 0.663 378 G HN 0.723 nan 8.290 nan 0.000 0.533 379 K N 0.457 120.928 120.400 0.119 0.000 2.270 379 K HA 0.445 4.759 4.320 -0.010 0.000 0.276 379 K C 1.069 177.716 176.600 0.078 0.000 1.023 379 K CA -0.758 55.589 56.287 0.100 0.000 0.955 379 K CB 0.332 32.861 32.500 0.050 0.000 0.975 379 K HN 0.273 nan 8.250 nan 0.000 0.471 380 R N 1.713 122.240 120.500 0.045 0.000 2.585 380 R HA 0.071 4.405 4.340 -0.010 0.000 0.275 380 R C -0.904 175.233 176.300 -0.271 0.000 1.018 380 R CA 0.085 56.018 56.100 -0.277 0.000 1.072 380 R CB 0.492 30.645 30.300 -0.245 0.000 0.953 380 R HN 0.270 nan 8.270 nan 0.000 0.419 381 V N 4.979 124.649 119.914 -0.407 0.000 2.623 381 V HA 0.227 4.342 4.120 -0.010 0.000 0.304 381 V C -1.125 174.864 176.094 -0.176 0.000 1.054 381 V CA -0.849 61.326 62.300 -0.208 0.000 0.882 381 V CB 1.528 33.253 31.823 -0.163 0.000 1.002 381 V HN 0.613 nan 8.190 nan 0.000 0.424 382 Y N 5.319 125.610 120.300 -0.014 0.000 2.313 382 Y HA 0.637 5.181 4.550 -0.010 0.000 0.332 382 Y C 0.016 175.996 175.900 0.134 0.000 1.071 382 Y CA -0.149 57.969 58.100 0.030 0.000 1.169 382 Y CB 1.236 39.667 38.460 -0.049 0.000 1.192 382 Y HN 0.740 nan 8.280 nan 0.000 0.487 383 Y N 0.183 120.540 120.300 0.095 0.000 2.615 383 Y HA 0.644 5.188 4.550 -0.009 0.000 0.341 383 Y C -1.791 174.175 175.900 0.110 0.000 1.089 383 Y CA -2.284 55.864 58.100 0.079 0.000 1.049 383 Y CB 0.767 39.251 38.460 0.040 0.000 1.296 383 Y HN 0.437 nan 8.280 nan 0.000 0.470 384 L N 2.801 124.091 121.223 0.111 0.000 2.281 384 L HA 0.480 4.814 4.340 -0.010 0.000 0.285 384 L C 0.085 177.094 176.870 0.232 0.000 1.074 384 L CA 0.167 55.072 54.840 0.110 0.000 0.817 384 L CB 1.174 43.351 42.059 0.197 0.000 1.168 384 L HN 1.016 nan 8.230 nan 0.000 0.434 385 T N 4.324 118.925 114.554 0.078 0.000 2.716 385 T HA 0.679 5.023 4.350 -0.010 0.000 0.286 385 T C -1.141 173.611 174.700 0.087 0.000 1.052 385 T CA -0.571 61.627 62.100 0.164 0.000 1.024 385 T CB 1.971 70.861 68.868 0.038 0.000 1.349 385 T HN 0.670 nan 8.240 nan 0.000 0.525 386 R N 1.106 121.641 120.500 0.059 0.000 2.774 386 R HA 0.169 4.503 4.340 -0.010 0.000 0.279 386 R C -1.916 174.178 176.300 -0.343 0.000 1.022 386 R CA -0.498 55.518 56.100 -0.140 0.000 0.855 386 R CB 0.985 31.149 30.300 -0.225 0.000 1.279 386 R HN 0.793 nan 8.270 nan 0.000 0.485 387 D N 2.549 122.757 120.400 -0.321 0.000 2.493 387 D HA 0.047 4.681 4.640 -0.010 0.000 0.240 387 D C -1.567 174.322 176.300 -0.685 0.000 1.142 387 D CA -0.884 52.884 54.000 -0.386 0.000 0.872 387 D CB 1.338 41.998 40.800 -0.233 0.000 1.173 387 D HN 0.264 nan 8.370 nan 0.000 0.467 388 P HA 0.044 nan 4.420 nan 0.000 0.261 388 P C 1.201 178.178 177.300 -0.539 0.000 1.268 388 P CA 0.026 62.449 63.100 -1.128 0.000 0.833 388 P CB 0.380 31.288 31.700 -1.320 0.000 1.231 389 T N 0.127 114.481 114.554 -0.334 0.000 2.620 389 T HA -0.176 4.168 4.350 -0.010 0.000 0.267 389 T C 1.718 176.351 174.700 -0.111 0.000 1.044 389 T CA 2.668 64.668 62.100 -0.166 0.000 1.161 389 T CB -1.131 67.676 68.868 -0.102 0.000 0.862 389 T HN 0.204 nan 8.240 nan 0.000 0.438 390 T N 1.997 116.489 114.554 -0.105 0.000 2.668 390 T HA -0.050 4.294 4.350 -0.010 0.000 0.262 390 T C -0.537 174.132 174.700 -0.052 0.000 1.045 390 T CA 1.317 63.391 62.100 -0.043 0.000 1.152 390 T CB -1.233 67.651 68.868 0.027 0.000 0.864 390 T HN 0.337 nan 8.240 nan 0.000 0.419 391 P HA -0.032 nan 4.420 nan 0.000 0.216 391 P C 1.538 178.886 177.300 0.080 0.000 1.150 391 P CA 0.956 64.082 63.100 0.043 0.000 0.843 391 P CB -0.213 31.530 31.700 0.073 0.000 0.787 392 L N -1.081 120.141 121.223 -0.003 0.000 1.988 392 L HA -0.152 4.183 4.340 -0.010 0.000 0.207 392 L C 2.529 179.434 176.870 0.057 0.000 1.071 392 L CA 1.805 56.663 54.840 0.030 0.000 0.744 392 L CB -1.399 40.642 42.059 -0.030 0.000 0.893 392 L HN -0.045 nan 8.230 nan 0.000 0.433 393 A N 0.138 122.979 122.820 0.035 0.000 1.908 393 A HA -0.218 4.096 4.320 -0.010 0.000 0.218 393 A C 2.355 180.004 177.584 0.109 0.000 1.181 393 A CA 1.586 53.665 52.037 0.070 0.000 0.627 393 A CB -0.524 18.494 19.000 0.030 0.000 0.818 393 A HN 0.350 nan 8.150 nan 0.000 0.445 394 R N -0.642 119.893 120.500 0.059 0.000 2.115 394 R HA -0.010 4.324 4.340 -0.010 0.000 0.230 394 R C 2.486 178.925 176.300 0.232 0.000 1.111 394 R CA 0.973 57.124 56.100 0.085 0.000 0.976 394 R CB -0.469 29.831 30.300 0.001 0.000 0.870 394 R HN 0.527 nan 8.270 nan 0.000 0.445 395 A N 1.791 124.747 122.820 0.227 0.000 1.851 395 A HA -0.171 4.144 4.320 -0.010 0.000 0.216 395 A C 2.453 180.176 177.584 0.230 0.000 1.195 395 A CA 1.861 54.087 52.037 0.315 0.000 0.622 395 A CB -0.855 18.300 19.000 0.259 0.000 0.831 395 A HN 0.371 nan 8.150 nan 0.000 0.444 396 A N -1.290 121.607 122.820 0.127 0.000 1.873 396 A HA -0.253 4.062 4.320 -0.010 0.000 0.218 396 A C 2.125 179.801 177.584 0.153 0.000 1.193 396 A CA 1.700 53.785 52.037 0.081 0.000 0.629 396 A CB -1.107 17.952 19.000 0.099 0.000 0.826 396 A HN 0.843 nan 8.150 nan 0.000 0.447 397 W N 0.820 122.156 121.300 0.061 0.000 2.315 397 W HA -0.217 4.438 4.660 -0.009 0.000 0.323 397 W C 1.805 178.385 176.519 0.101 0.000 1.233 397 W CA 2.239 59.626 57.345 0.069 0.000 1.267 397 W CB -0.634 28.853 29.460 0.044 0.000 1.160 397 W HN 0.550 nan 8.180 nan 0.000 0.474 398 E N -0.891 119.584 120.200 0.458 0.000 2.463 398 E HA -0.151 4.193 4.350 -0.010 0.000 0.201 398 E C 1.848 178.610 176.600 0.269 0.000 1.045 398 E CA 1.602 58.240 56.400 0.396 0.000 0.872 398 E CB -0.090 29.896 29.700 0.476 0.000 0.797 398 E HN 0.164 nan 8.360 nan 0.000 0.538 399 T N -0.482 114.173 114.554 0.169 0.000 3.031 399 T HA 0.116 4.460 4.350 -0.010 0.000 0.254 399 T C 1.853 176.552 174.700 -0.002 0.000 1.060 399 T CA 0.624 62.757 62.100 0.055 0.000 1.135 399 T CB 0.198 69.048 68.868 -0.030 0.000 0.896 399 T HN 0.221 nan 8.240 nan 0.000 0.472 400 A N 1.340 124.128 122.820 -0.053 0.000 1.874 400 A HA 0.251 4.565 4.320 -0.010 0.000 0.214 400 A C 1.448 178.957 177.584 -0.126 0.000 1.189 400 A CA 0.600 52.554 52.037 -0.138 0.000 0.615 400 A CB -0.024 18.812 19.000 -0.273 0.000 0.830 400 A HN 0.306 nan 8.150 nan 0.000 0.443 401 R N -0.221 120.202 120.500 -0.128 0.000 2.439 401 R HA 0.253 4.587 4.340 -0.010 0.000 0.310 401 R C -0.813 175.593 176.300 0.177 0.000 0.955 401 R CA -0.704 55.388 56.100 -0.013 0.000 0.853 401 R CB 0.485 30.726 30.300 -0.099 0.000 1.171 401 R HN 0.508 nan 8.270 nan 0.000 0.449 402 H N 2.962 122.086 119.070 0.089 0.000 3.157 402 H HA -0.006 4.544 4.556 -0.010 0.000 0.299 402 H C -0.967 174.455 175.328 0.157 0.000 0.961 402 H CA 0.954 57.080 56.048 0.131 0.000 1.428 402 H CB 0.424 30.247 29.762 0.102 0.000 1.459 402 H HN 0.654 nan 8.280 nan 0.000 0.566 403 T N 4.957 119.850 114.554 0.564 0.000 2.809 403 T HA 0.256 4.601 4.350 -0.010 0.000 0.284 403 T C -1.788 173.149 174.700 0.394 0.000 0.992 403 T CA -1.708 60.643 62.100 0.418 0.000 0.957 403 T CB 2.164 71.205 68.868 0.289 0.000 0.942 403 T HN 0.375 nan 8.240 nan 0.000 0.439 404 P HA -0.015 nan 4.420 nan 0.000 0.216 404 P C 0.337 177.657 177.300 0.034 0.000 1.153 404 P CA 0.476 63.730 63.100 0.257 0.000 0.848 404 P CB 0.178 32.005 31.700 0.212 0.000 0.787 405 V N 3.468 123.352 119.914 -0.049 0.000 2.239 405 V HA 0.124 4.238 4.120 -0.010 0.000 0.267 405 V C 0.800 176.840 176.094 -0.090 0.000 1.056 405 V CA -0.935 61.276 62.300 -0.149 0.000 0.830 405 V CB 0.049 31.738 31.823 -0.223 0.000 1.090 405 V HN 0.234 nan 8.190 nan 0.000 0.459 406 N N 2.380 121.016 118.700 -0.107 0.000 2.347 406 N HA 0.149 4.883 4.740 -0.010 0.000 0.253 406 N C 0.941 176.354 175.510 -0.161 0.000 1.274 406 N CA 0.177 53.172 53.050 -0.092 0.000 0.941 406 N CB 1.391 39.796 38.487 -0.137 0.000 1.200 406 N HN 0.450 nan 8.380 nan 0.000 0.514 407 S N -1.437 114.211 115.700 -0.087 0.000 2.539 407 S HA -0.024 4.441 4.470 -0.010 0.000 0.226 407 S C 1.742 176.307 174.600 -0.058 0.000 1.054 407 S CA -0.613 57.553 58.200 -0.057 0.000 0.910 407 S CB -0.670 62.546 63.200 0.027 0.000 0.818 407 S HN 0.859 nan 8.310 nan 0.000 0.490 408 W N 2.016 123.255 121.300 -0.100 0.000 2.338 408 W HA -0.046 4.608 4.660 -0.010 0.000 0.304 408 W C 1.499 177.894 176.519 -0.207 0.000 1.212 408 W CA 0.419 57.647 57.345 -0.196 0.000 1.264 408 W CB -1.011 28.109 29.460 -0.566 0.000 1.142 408 W HN 0.314 nan 8.180 nan 0.000 0.512 409 L N 2.989 123.469 121.223 -1.238 0.000 2.017 409 L HA 0.039 4.374 4.340 -0.010 0.000 0.208 409 L C 2.686 179.328 176.870 -0.379 0.000 1.073 409 L CA 2.686 56.919 54.840 -1.012 0.000 0.745 409 L CB -1.679 39.680 42.059 -1.166 0.000 0.894 409 L HN 0.121 nan 8.230 nan 0.000 0.432 410 G N -0.686 107.929 108.800 -0.308 0.000 2.422 410 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.218 410 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.218 410 G C 1.510 176.411 174.900 0.001 0.000 1.146 410 G CA 0.667 45.681 45.100 -0.144 0.000 0.769 410 G HN 0.427 nan 8.290 nan 0.000 0.547 411 N N 0.572 119.330 118.700 0.097 0.000 2.084 411 N HA -0.028 4.706 4.740 -0.010 0.000 0.190 411 N C 2.269 177.905 175.510 0.209 0.000 1.030 411 N CA 0.705 53.943 53.050 0.313 0.000 0.849 411 N CB -0.220 38.526 38.487 0.432 0.000 1.012 411 N HN 0.326 nan 8.380 nan 0.000 0.423 412 I N 1.403 122.051 120.570 0.130 0.000 2.099 412 I HA -0.275 3.889 4.170 -0.010 0.000 0.239 412 I C 2.198 178.340 176.117 0.042 0.000 1.066 412 I CA 0.916 62.267 61.300 0.085 0.000 1.324 412 I CB -0.184 37.918 38.000 0.171 0.000 1.037 412 I HN 0.085 nan 8.210 nan 0.000 0.401 413 I N 0.184 120.784 120.570 0.050 0.000 2.069 413 I HA -0.348 3.816 4.170 -0.010 0.000 0.237 413 I C 2.571 178.764 176.117 0.126 0.000 1.053 413 I CA 1.732 63.089 61.300 0.095 0.000 1.311 413 I CB -0.606 37.437 38.000 0.071 0.000 1.030 413 I HN 0.305 nan 8.210 nan 0.000 0.398 414 M N -0.841 118.770 119.600 0.019 0.000 2.374 414 M HA -0.157 4.317 4.480 -0.010 0.000 0.264 414 M C 1.095 177.201 176.300 -0.323 0.000 1.067 414 M CA 1.609 56.823 55.300 -0.143 0.000 1.103 414 M CB -0.944 31.452 32.600 -0.340 0.000 1.402 414 M HN 0.270 nan 8.290 nan 0.000 0.444 415 Y N -1.150 119.147 120.300 -0.005 0.000 2.716 415 Y HA 0.433 4.977 4.550 -0.010 0.000 0.260 415 Y C 1.734 177.373 175.900 -0.436 0.000 1.141 415 Y CA -0.339 57.639 58.100 -0.203 0.000 1.168 415 Y CB -0.218 38.041 38.460 -0.336 0.000 1.189 415 Y HN 0.145 nan 8.280 nan 0.000 0.549 416 A N 1.272 123.890 122.820 -0.337 0.000 1.948 416 A HA -0.157 4.157 4.320 -0.010 0.000 0.220 416 A C -0.420 176.900 177.584 -0.440 0.000 1.177 416 A CA 1.596 53.400 52.037 -0.388 0.000 0.636 416 A CB -1.414 17.360 19.000 -0.376 0.000 0.815 416 A HN 0.265 nan 8.150 nan 0.000 0.449 417 P HA -0.017 nan 4.420 nan 0.000 0.223 417 P C 0.950 178.048 177.300 -0.338 0.000 1.151 417 P CA 1.460 64.323 63.100 -0.395 0.000 0.787 417 P CB -0.710 30.795 31.700 -0.324 0.000 0.788 418 T N -1.964 112.425 114.554 -0.274 0.000 2.701 418 T HA 0.085 4.429 4.350 -0.010 0.000 0.303 418 T C 1.155 175.561 174.700 -0.490 0.000 1.030 418 T CA -0.491 61.443 62.100 -0.276 0.000 1.010 418 T CB 0.333 68.939 68.868 -0.437 0.000 1.007 418 T HN -0.073 nan 8.240 nan 0.000 0.532 419 L N 0.355 121.179 121.223 -0.666 0.000 2.209 419 L HA 0.188 4.523 4.340 -0.010 0.000 0.207 419 L C 2.326 178.929 176.870 -0.445 0.000 1.094 419 L CA 0.848 55.238 54.840 -0.750 0.000 0.790 419 L CB -0.791 40.507 42.059 -1.269 0.000 0.932 419 L HN 0.869 nan 8.230 nan 0.000 0.447 420 W N -0.260 120.838 121.300 -0.336 0.000 2.407 420 W HA 0.120 4.775 4.660 -0.010 0.000 0.305 420 W C 2.066 178.439 176.519 -0.242 0.000 1.196 420 W CA 0.767 57.944 57.345 -0.280 0.000 1.311 420 W CB -1.498 27.836 29.460 -0.210 0.000 1.135 420 W HN 0.288 nan 8.180 nan 0.000 0.514 421 A N 1.692 124.135 122.820 -0.627 0.000 1.898 421 A HA -0.138 4.176 4.320 -0.010 0.000 0.216 421 A C 2.263 179.686 177.584 -0.269 0.000 1.181 421 A CA 1.910 53.671 52.037 -0.460 0.000 0.620 421 A CB -0.870 17.673 19.000 -0.761 0.000 0.819 421 A HN 0.271 nan 8.150 nan 0.000 0.442 422 R N -1.215 119.056 120.500 -0.383 0.000 2.070 422 R HA -0.057 4.277 4.340 -0.010 0.000 0.232 422 R C 2.358 178.442 176.300 -0.361 0.000 1.138 422 R CA 2.044 57.928 56.100 -0.359 0.000 0.936 422 R CB -0.336 29.642 30.300 -0.536 0.000 0.839 422 R HN 0.549 nan 8.270 nan 0.000 0.429 423 M N -0.313 118.928 119.600 -0.599 0.000 2.160 423 M HA -0.059 4.415 4.480 -0.010 0.000 0.264 423 M C 2.157 178.275 176.300 -0.303 0.000 1.073 423 M CA 1.455 56.429 55.300 -0.543 0.000 1.142 423 M CB 0.009 32.216 32.600 -0.655 0.000 1.358 423 M HN 0.120 nan 8.290 nan 0.000 0.422 424 I N -0.679 119.581 120.570 -0.517 0.000 2.270 424 I HA -0.167 3.997 4.170 -0.010 0.000 0.239 424 I C 2.200 178.071 176.117 -0.410 0.000 1.080 424 I CA 0.674 61.415 61.300 -0.932 0.000 1.383 424 I CB -0.594 36.942 38.000 -0.774 0.000 1.097 424 I HN 0.187 nan 8.210 nan 0.000 0.420 425 L N 0.759 121.939 121.223 -0.071 0.000 1.932 425 L HA -0.190 4.144 4.340 -0.010 0.000 0.217 425 L C 2.702 179.808 176.870 0.393 0.000 1.077 425 L CA 2.066 57.035 54.840 0.214 0.000 0.765 425 L CB -0.937 41.278 42.059 0.260 0.000 0.888 425 L HN 0.151 nan 8.230 nan 0.000 0.433 426 M N -1.370 118.453 119.600 0.371 0.000 2.147 426 M HA -0.337 4.137 4.480 -0.010 0.000 0.253 426 M C 2.071 178.856 176.300 0.809 0.000 1.075 426 M CA 2.630 58.272 55.300 0.570 0.000 1.085 426 M CB -0.929 31.848 32.600 0.295 0.000 1.305 426 M HN 0.384 nan 8.290 nan 0.000 0.409 427 T N -1.221 113.781 114.554 0.747 0.000 2.635 427 T HA -0.254 4.090 4.350 -0.010 0.000 0.267 427 T C 1.737 176.750 174.700 0.522 0.000 1.040 427 T CA 1.830 64.359 62.100 0.716 0.000 1.156 427 T CB -0.680 68.612 68.868 0.706 0.000 0.863 427 T HN 0.479 nan 8.240 nan 0.000 0.430 428 H N 0.158 119.437 119.070 0.348 0.000 2.357 428 H HA -0.005 4.546 4.556 -0.010 0.000 0.301 428 H C 1.952 177.238 175.328 -0.070 0.000 1.082 428 H CA 1.410 57.562 56.048 0.173 0.000 1.342 428 H CB -0.428 29.360 29.762 0.043 0.000 1.389 428 H HN 0.417 nan 8.280 nan 0.000 0.511 429 F N -0.702 119.346 119.950 0.163 0.000 2.416 429 F HA -0.009 4.512 4.527 -0.010 0.000 0.296 429 F C 2.311 178.033 175.800 -0.129 0.000 1.099 429 F CA 0.270 58.167 58.000 -0.172 0.000 1.427 429 F CB -0.412 38.201 39.000 -0.644 0.000 1.079 429 F HN 0.054 nan 8.300 nan 0.000 0.536 430 F N 0.112 120.220 119.950 0.264 0.000 2.146 430 F HA -0.236 4.285 4.527 -0.010 0.000 0.298 430 F C 2.853 178.701 175.800 0.079 0.000 1.096 430 F CA 1.688 59.829 58.000 0.236 0.000 1.275 430 F CB -0.828 38.410 39.000 0.397 0.000 1.008 430 F HN -0.027 nan 8.300 nan 0.000 0.480 431 S N 0.291 116.085 115.700 0.157 0.000 2.368 431 S HA -0.158 4.307 4.470 -0.010 0.000 0.225 431 S C 2.097 176.646 174.600 -0.085 0.000 1.030 431 S CA 1.290 59.495 58.200 0.007 0.000 0.999 431 S CB -0.544 62.630 63.200 -0.043 0.000 0.844 431 S HN 0.192 nan 8.310 nan 0.000 0.459 432 I N 1.127 121.574 120.570 -0.205 0.000 2.133 432 I HA -0.027 4.137 4.170 -0.010 0.000 0.238 432 I C 2.476 178.521 176.117 -0.120 0.000 1.074 432 I CA 0.889 62.042 61.300 -0.244 0.000 1.342 432 I CB -1.479 36.252 38.000 -0.449 0.000 1.053 432 I HN 0.329 nan 8.210 nan 0.000 0.404 433 L N 0.180 121.349 121.223 -0.090 0.000 2.079 433 L HA -0.213 4.121 4.340 -0.010 0.000 0.210 433 L C 2.370 179.232 176.870 -0.014 0.000 1.081 433 L CA 1.444 56.261 54.840 -0.038 0.000 0.752 433 L CB -0.959 41.063 42.059 -0.062 0.000 0.896 433 L HN 0.161 nan 8.230 nan 0.000 0.433 434 L N -0.661 120.564 121.223 0.003 0.000 1.994 434 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 434 L C 2.580 179.458 176.870 0.014 0.000 1.071 434 L CA 2.080 56.944 54.840 0.040 0.000 0.745 434 L CB -1.242 40.864 42.059 0.079 0.000 0.892 434 L HN 0.250 nan 8.230 nan 0.000 0.431 435 A N -0.845 121.968 122.820 -0.012 0.000 1.903 435 A HA -0.302 4.012 4.320 -0.010 0.000 0.219 435 A C 1.997 179.574 177.584 -0.011 0.000 1.191 435 A CA 2.203 54.228 52.037 -0.021 0.000 0.638 435 A CB -0.669 18.302 19.000 -0.048 0.000 0.823 435 A HN 0.701 nan 8.150 nan 0.000 0.451 436 Q N -0.419 119.375 119.800 -0.009 0.000 2.320 436 Q HA 0.144 4.478 4.340 -0.010 0.000 0.201 436 Q C -0.669 175.340 176.000 0.016 0.000 0.910 436 Q CA 0.287 56.092 55.803 0.003 0.000 0.946 436 Q CB 0.312 29.053 28.738 0.004 0.000 1.062 436 Q HN 0.594 nan 8.270 nan 0.000 0.503 437 E N 0.287 120.499 120.200 0.020 0.000 2.340 437 E HA -0.229 4.115 4.350 -0.010 0.000 0.240 437 E C 0.089 176.710 176.600 0.036 0.000 1.154 437 E CA 0.388 56.806 56.400 0.030 0.000 0.717 437 E CB -1.273 28.444 29.700 0.028 0.000 1.250 437 E HN 0.452 nan 8.360 nan 0.000 0.386 438 Q N -0.549 119.272 119.800 0.036 0.000 2.350 438 Q HA 0.140 4.474 4.340 -0.010 0.000 0.225 438 Q C 1.968 177.996 176.000 0.047 0.000 0.878 438 Q CA -0.272 55.558 55.803 0.046 0.000 0.935 438 Q CB 0.204 28.973 28.738 0.052 0.000 1.099 438 Q HN 0.226 nan 8.270 nan 0.000 0.527 439 L N 1.453 122.697 121.223 0.035 0.000 2.123 439 L HA -0.237 4.097 4.340 -0.010 0.000 0.217 439 L C 1.286 178.191 176.870 0.058 0.000 1.081 439 L CA 1.976 56.836 54.840 0.032 0.000 0.772 439 L CB -0.700 41.404 42.059 0.075 0.000 0.890 439 L HN 0.259 nan 8.230 nan 0.000 0.437 440 E N -1.240 118.997 120.200 0.062 0.000 2.479 440 E HA 0.000 4.345 4.350 -0.010 0.000 0.193 440 E C 0.709 177.342 176.600 0.056 0.000 1.049 440 E CA -0.021 56.416 56.400 0.062 0.000 0.870 440 E CB -0.026 29.709 29.700 0.058 0.000 0.944 440 E HN 0.198 nan 8.360 nan 0.000 0.492 441 K N 2.016 122.450 120.400 0.057 0.000 2.273 441 K HA 0.368 4.682 4.320 -0.010 0.000 0.287 441 K C -0.566 176.066 176.600 0.054 0.000 1.089 441 K CA -0.343 55.979 56.287 0.058 0.000 0.909 441 K CB 0.573 33.114 32.500 0.067 0.000 1.123 441 K HN 0.025 nan 8.250 nan 0.000 0.473 442 A N 5.801 128.648 122.820 0.045 0.000 2.492 442 A HA 0.265 4.579 4.320 -0.010 0.000 0.254 442 A C -0.279 177.316 177.584 0.019 0.000 1.091 442 A CA -0.282 51.773 52.037 0.030 0.000 0.768 442 A CB -0.018 19.001 19.000 0.032 0.000 1.028 442 A HN 0.767 nan 8.150 nan 0.000 0.498 443 L N 2.117 123.328 121.223 -0.020 0.000 2.334 443 L HA 0.475 4.809 4.340 -0.010 0.000 0.270 443 L C -0.138 176.671 176.870 -0.102 0.000 1.018 443 L CA -0.909 53.902 54.840 -0.048 0.000 0.811 443 L CB 1.157 43.161 42.059 -0.092 0.000 1.271 443 L HN 0.524 nan 8.230 nan 0.000 0.443 444 D N 0.095 120.433 120.400 -0.105 0.000 2.229 444 D HA 0.646 5.280 4.640 -0.010 0.000 0.249 444 D C -0.630 175.536 176.300 -0.223 0.000 1.027 444 D CA -0.023 53.887 54.000 -0.149 0.000 0.923 444 D CB 1.822 42.528 40.800 -0.157 0.000 1.174 444 D HN 0.735 nan 8.370 nan 0.000 0.443 445 C N -0.113 119.048 119.300 -0.233 0.000 3.275 445 C HA 0.681 5.136 4.460 -0.010 0.000 0.340 445 C C -1.678 173.189 174.990 -0.205 0.000 1.366 445 C CA -1.007 57.859 59.018 -0.253 0.000 1.227 445 C CB 0.973 28.513 27.740 -0.334 0.000 1.512 445 C HN 0.685 nan 8.230 nan 0.000 0.461 446 Q N 0.994 120.691 119.800 -0.171 0.000 2.337 446 Q HA 0.834 5.168 4.340 -0.010 0.000 0.266 446 Q C -1.513 174.430 176.000 -0.096 0.000 1.023 446 Q CA -0.620 55.107 55.803 -0.126 0.000 0.829 446 Q CB 1.832 30.505 28.738 -0.110 0.000 1.306 446 Q HN 0.735 nan 8.270 nan 0.000 0.449 447 I N 3.657 124.181 120.570 -0.078 0.000 2.382 447 I HA 0.229 4.393 4.170 -0.010 0.000 0.285 447 I C -0.607 175.518 176.117 0.012 0.000 1.007 447 I CA -0.682 60.509 61.300 -0.182 0.000 1.142 447 I CB 0.416 38.063 38.000 -0.589 0.000 1.289 447 I HN 0.819 nan 8.210 nan 0.000 0.453 448 Y N 5.095 125.389 120.300 -0.010 0.000 3.689 448 Y HA -0.337 4.207 4.550 -0.009 0.000 0.221 448 Y C 1.569 177.389 175.900 -0.134 0.000 1.247 448 Y CA 0.154 58.216 58.100 -0.063 0.000 1.671 448 Y CB -1.321 37.100 38.460 -0.065 0.000 1.521 448 Y HN 0.994 nan 8.280 nan 0.000 0.632 449 G N -1.301 107.540 108.800 0.067 0.000 2.420 449 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.221 449 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.221 449 G C 0.271 175.149 174.900 -0.036 0.000 1.117 449 G CA -0.136 44.969 45.100 0.008 0.000 0.657 449 G HN 1.356 nan 8.290 nan 0.000 0.512 450 A N 0.222 123.015 122.820 -0.045 0.000 2.371 450 A HA 0.603 4.917 4.320 -0.010 0.000 0.257 450 A C 0.919 178.280 177.584 -0.373 0.000 1.089 450 A CA 0.699 52.562 52.037 -0.290 0.000 0.794 450 A CB 0.365 19.091 19.000 -0.457 0.000 1.029 450 A HN 2.039 nan 8.150 nan 0.000 0.488 451 C N 2.219 121.234 119.300 -0.475 0.000 2.358 451 C HA 0.894 5.348 4.460 -0.010 0.000 0.342 451 C C -0.709 173.923 174.990 -0.597 0.000 1.234 451 C CA -0.776 58.006 59.018 -0.394 0.000 1.969 451 C CB -0.763 26.797 27.740 -0.300 0.000 2.346 451 C HN 0.690 nan 8.230 nan 0.000 0.525 452 Y N 1.513 121.615 120.300 -0.329 0.000 2.633 452 Y HA 0.532 5.076 4.550 -0.010 0.000 0.339 452 Y C 0.575 176.332 175.900 -0.238 0.000 1.045 452 Y CA -0.651 57.251 58.100 -0.330 0.000 1.098 452 Y CB 2.001 40.124 38.460 -0.562 0.000 1.296 452 Y HN 0.632 nan 8.280 nan 0.000 0.494 453 S N 2.525 118.241 115.700 0.027 0.000 2.488 453 S HA 0.556 5.021 4.470 -0.010 0.000 0.310 453 S C -0.816 173.798 174.600 0.023 0.000 1.093 453 S CA -0.517 57.685 58.200 0.004 0.000 1.129 453 S CB -0.597 62.615 63.200 0.020 0.000 0.989 453 S HN 0.316 nan 8.310 nan 0.000 0.479 454 I N 2.351 122.907 120.570 -0.023 0.000 2.441 454 I HA 0.406 4.571 4.170 -0.010 0.000 0.295 454 I C 0.230 176.351 176.117 0.007 0.000 0.994 454 I CA -0.756 60.548 61.300 0.007 0.000 1.144 454 I CB 1.817 39.792 38.000 -0.041 0.000 1.314 454 I HN 0.441 nan 8.210 nan 0.000 0.445 455 E N 7.988 128.218 120.200 0.050 0.000 2.200 455 E HA 0.262 4.606 4.350 -0.010 0.000 0.283 455 E C -1.721 174.924 176.600 0.074 0.000 1.015 455 E CA -1.836 54.597 56.400 0.055 0.000 0.819 455 E CB 1.420 31.161 29.700 0.068 0.000 1.081 455 E HN 0.326 nan 8.360 nan 0.000 0.397 456 P HA -0.156 nan 4.420 nan 0.000 0.221 456 P C 0.897 178.330 177.300 0.223 0.000 1.145 456 P CA 0.997 64.161 63.100 0.107 0.000 0.795 456 P CB 0.175 31.894 31.700 0.031 0.000 0.775 457 L N -0.726 120.610 121.223 0.188 0.000 2.610 457 L HA 0.014 4.348 4.340 -0.010 0.000 0.232 457 L C 1.486 178.458 176.870 0.170 0.000 1.149 457 L CA 0.810 55.788 54.840 0.231 0.000 0.872 457 L CB -0.560 41.603 42.059 0.174 0.000 0.992 457 L HN -0.162 nan 8.230 nan 0.000 0.447 458 D N -1.056 119.431 120.400 0.146 0.000 2.367 458 D HA -0.019 4.615 4.640 -0.010 0.000 0.207 458 D C 2.055 178.427 176.300 0.120 0.000 1.034 458 D CA 0.094 54.157 54.000 0.106 0.000 0.861 458 D CB 0.384 41.240 40.800 0.094 0.000 0.943 458 D HN -0.003 nan 8.370 nan 0.000 0.515 459 L N 1.532 122.862 121.223 0.177 0.000 1.997 459 L HA -0.191 4.143 4.340 -0.010 0.000 0.227 459 L C -0.596 176.380 176.870 0.175 0.000 1.087 459 L CA 2.316 57.274 54.840 0.197 0.000 0.797 459 L CB -2.056 40.173 42.059 0.284 0.000 0.902 459 L HN 0.062 nan 8.230 nan 0.000 0.441 460 P HA -0.209 nan 4.420 nan 0.000 0.216 460 P C 1.651 179.030 177.300 0.132 0.000 1.157 460 P CA 1.448 64.612 63.100 0.107 0.000 0.880 460 P CB 0.003 31.579 31.700 -0.208 0.000 0.791 461 Q N -0.823 118.991 119.800 0.023 0.000 2.061 461 Q HA -0.137 4.197 4.340 -0.010 0.000 0.204 461 Q C 2.238 178.244 176.000 0.011 0.000 0.984 461 Q CA 1.463 57.263 55.803 -0.006 0.000 0.846 461 Q CB -1.090 27.633 28.738 -0.025 0.000 0.902 461 Q HN 0.276 nan 8.270 nan 0.000 0.421 462 I N -0.088 120.501 120.570 0.033 0.000 2.113 462 I HA -0.268 3.896 4.170 -0.010 0.000 0.238 462 I C 2.095 178.243 176.117 0.052 0.000 1.070 462 I CA 1.127 62.428 61.300 0.003 0.000 1.332 462 I CB -0.368 37.686 38.000 0.089 0.000 1.044 462 I HN 0.181 nan 8.210 nan 0.000 0.402 463 I N 0.549 121.202 120.570 0.138 0.000 2.145 463 I HA -0.365 3.799 4.170 -0.010 0.000 0.244 463 I C 2.666 178.796 176.117 0.022 0.000 1.075 463 I CA 1.662 63.044 61.300 0.137 0.000 1.332 463 I CB -0.472 37.602 38.000 0.124 0.000 1.033 463 I HN 0.353 nan 8.210 nan 0.000 0.410 464 E N 0.755 120.983 120.200 0.047 0.000 2.110 464 E HA -0.226 4.118 4.350 -0.010 0.000 0.193 464 E C 2.403 178.976 176.600 -0.044 0.000 0.988 464 E CA 0.925 57.319 56.400 -0.009 0.000 0.804 464 E CB 0.071 29.855 29.700 0.140 0.000 0.745 464 E HN 0.322 nan 8.360 nan 0.000 0.458 465 R N 0.129 120.596 120.500 -0.057 0.000 2.092 465 R HA -0.043 4.291 4.340 -0.010 0.000 0.231 465 R C 2.451 178.660 176.300 -0.151 0.000 1.119 465 R CA 0.685 56.722 56.100 -0.106 0.000 0.970 465 R CB -0.144 30.068 30.300 -0.146 0.000 0.864 465 R HN 0.289 nan 8.270 nan 0.000 0.440 466 L N -1.029 120.088 121.223 -0.177 0.000 2.270 466 L HA -0.071 4.263 4.340 -0.010 0.000 0.210 466 L C 1.564 178.111 176.870 -0.538 0.000 1.104 466 L CA 0.945 55.564 54.840 -0.368 0.000 0.804 466 L CB -0.134 41.680 42.059 -0.407 0.000 0.937 466 L HN 0.299 nan 8.230 nan 0.000 0.450 467 H N -1.350 117.625 119.070 -0.159 0.000 3.440 467 H HA 0.302 4.852 4.556 -0.010 0.000 0.259 467 H C 0.779 176.005 175.328 -0.171 0.000 1.120 467 H CA 0.675 56.625 56.048 -0.163 0.000 1.191 467 H CB 1.294 30.944 29.762 -0.186 0.000 1.537 467 H HN 0.238 nan 8.280 nan 0.000 0.547 468 G N 1.519 110.276 108.800 -0.072 0.000 2.692 468 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.686 468 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.686 468 G C 0.362 175.164 174.900 -0.163 0.000 1.243 468 G CA -0.122 44.928 45.100 -0.084 0.000 0.782 468 G HN 0.162 nan 8.290 nan 0.000 0.625 469 L N 1.881 123.068 121.223 -0.059 0.000 2.129 469 L HA -0.105 4.229 4.340 -0.010 0.000 0.212 469 L C 3.212 180.058 176.870 -0.039 0.000 1.087 469 L CA 3.450 58.313 54.840 0.038 0.000 0.757 469 L CB -0.616 41.553 42.059 0.183 0.000 0.896 469 L HN 1.481 nan 8.230 nan 0.000 0.434 470 S N -0.837 114.827 115.700 -0.061 0.000 2.407 470 S HA -0.292 4.172 4.470 -0.010 0.000 0.235 470 S C 2.158 176.669 174.600 -0.149 0.000 1.036 470 S CA 1.121 59.281 58.200 -0.066 0.000 1.013 470 S CB -1.031 62.126 63.200 -0.073 0.000 0.820 470 S HN 0.510 nan 8.310 nan 0.000 0.476 471 A N 1.013 123.651 122.820 -0.303 0.000 2.032 471 A HA 0.058 4.372 4.320 -0.010 0.000 0.221 471 A C 1.735 179.122 177.584 -0.329 0.000 1.165 471 A CA 1.313 53.096 52.037 -0.424 0.000 0.645 471 A CB -1.069 17.552 19.000 -0.631 0.000 0.807 471 A HN 0.707 nan 8.150 nan 0.000 0.453 472 F N -0.158 119.803 119.950 0.019 0.000 2.773 472 F HA 0.101 4.622 4.527 -0.009 0.000 0.304 472 F C 1.069 176.911 175.800 0.071 0.000 1.129 472 F CA 0.432 58.471 58.000 0.064 0.000 1.378 472 F CB 0.387 39.467 39.000 0.133 0.000 1.095 472 F HN 0.170 nan 8.300 nan 0.000 0.565 473 S N -0.752 115.039 115.700 0.152 0.000 2.998 473 S HA 0.252 4.716 4.470 -0.010 0.000 0.256 473 S C 0.094 174.746 174.600 0.087 0.000 0.970 473 S CA -0.454 57.832 58.200 0.143 0.000 1.238 473 S CB -0.171 63.112 63.200 0.138 0.000 1.170 473 S HN 0.039 nan 8.310 nan 0.000 0.663 474 L N 2.957 124.129 121.223 -0.085 0.000 2.485 474 L HA 0.222 4.556 4.340 -0.010 0.000 0.275 474 L C 1.403 178.097 176.870 -0.294 0.000 1.207 474 L CA 0.577 55.209 54.840 -0.346 0.000 0.855 474 L CB 0.237 41.928 42.059 -0.612 0.000 1.114 474 L HN 0.594 nan 8.230 nan 0.000 0.485 475 H N -2.454 116.397 119.070 -0.365 0.000 3.429 475 H HA 0.155 4.705 4.556 -0.009 0.000 0.230 475 H C 0.400 175.644 175.328 -0.140 0.000 0.948 475 H CA -0.187 55.754 56.048 -0.179 0.000 1.035 475 H CB 0.242 29.990 29.762 -0.024 0.000 1.350 475 H HN 0.358 nan 8.280 nan 0.000 0.600 476 S N 1.803 117.227 115.700 -0.460 0.000 3.334 476 S HA 0.223 4.687 4.470 -0.010 0.000 0.188 476 S C -0.959 173.600 174.600 -0.069 0.000 1.404 476 S CA -0.626 57.534 58.200 -0.067 0.000 1.040 476 S CB -0.986 62.232 63.200 0.031 0.000 1.352 476 S HN 0.255 nan 8.310 nan 0.000 0.501 477 Y N 1.920 122.222 120.300 0.002 0.000 2.597 477 Y HA 0.002 4.546 4.550 -0.010 0.000 0.336 477 Y C 1.397 177.326 175.900 0.049 0.000 1.216 477 Y CA 0.085 58.195 58.100 0.017 0.000 1.463 477 Y CB 0.342 38.814 38.460 0.021 0.000 1.303 477 Y HN 0.301 nan 8.280 nan 0.000 0.576 478 S N 5.201 121.044 115.700 0.237 0.000 2.560 478 S HA -0.015 4.449 4.470 -0.010 0.000 0.284 478 S C -1.601 173.073 174.600 0.125 0.000 1.327 478 S CA -1.039 57.245 58.200 0.141 0.000 1.055 478 S CB 0.704 63.966 63.200 0.103 0.000 0.868 478 S HN 0.526 nan 8.310 nan 0.000 0.506 479 P HA -0.069 nan 4.420 nan 0.000 0.218 479 P C 1.640 178.974 177.300 0.056 0.000 1.148 479 P CA 1.073 64.215 63.100 0.070 0.000 0.822 479 P CB -0.142 31.592 31.700 0.055 0.000 0.784 480 G N 0.038 108.868 108.800 0.050 0.000 2.421 480 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.216 480 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.216 480 G C 1.662 176.581 174.900 0.033 0.000 1.171 480 G CA 0.862 45.982 45.100 0.032 0.000 0.775 480 G HN 0.254 nan 8.290 nan 0.000 0.543 481 E N 0.541 120.777 120.200 0.059 0.000 2.072 481 E HA -0.052 4.292 4.350 -0.010 0.000 0.191 481 E C 2.413 179.035 176.600 0.037 0.000 0.985 481 E CA 0.764 57.203 56.400 0.065 0.000 0.801 481 E CB -0.369 29.420 29.700 0.150 0.000 0.750 481 E HN 0.493 nan 8.360 nan 0.000 0.452 482 I N 0.696 121.297 120.570 0.051 0.000 2.208 482 I HA -0.303 3.862 4.170 -0.010 0.000 0.245 482 I C 1.864 177.992 176.117 0.018 0.000 1.097 482 I CA 1.599 62.916 61.300 0.029 0.000 1.363 482 I CB -0.351 37.687 38.000 0.063 0.000 1.051 482 I HN 0.194 nan 8.210 nan 0.000 0.413 483 N N -0.260 118.454 118.700 0.022 0.000 2.331 483 N HA -0.094 4.640 4.740 -0.010 0.000 0.180 483 N C 1.952 177.459 175.510 -0.005 0.000 1.019 483 N CA 0.295 53.353 53.050 0.013 0.000 0.881 483 N CB 0.032 38.529 38.487 0.017 0.000 0.972 483 N HN 0.239 nan 8.380 nan 0.000 0.435 484 R N 0.905 121.395 120.500 -0.017 0.000 2.070 484 R HA -0.066 4.268 4.340 -0.010 0.000 0.227 484 R C 2.070 178.333 176.300 -0.063 0.000 1.147 484 R CA 1.178 57.250 56.100 -0.046 0.000 0.924 484 R CB -0.674 29.587 30.300 -0.065 0.000 0.827 484 R HN 0.048 nan 8.270 nan 0.000 0.431 485 V N 1.275 121.149 119.914 -0.066 0.000 2.220 485 V HA -0.331 3.783 4.120 -0.010 0.000 0.250 485 V C 2.521 178.596 176.094 -0.032 0.000 1.056 485 V CA 2.230 64.489 62.300 -0.070 0.000 1.016 485 V CB -1.021 30.781 31.823 -0.034 0.000 0.639 485 V HN 0.542 nan 8.190 nan 0.000 0.446 486 A N -1.176 121.640 122.820 -0.006 0.000 1.986 486 A HA -0.279 4.035 4.320 -0.010 0.000 0.220 486 A C 2.501 180.093 177.584 0.013 0.000 1.171 486 A CA 2.493 54.540 52.037 0.017 0.000 0.640 486 A CB -0.711 18.306 19.000 0.028 0.000 0.811 486 A HN 0.491 nan 8.150 nan 0.000 0.451 487 S N -1.715 113.984 115.700 -0.002 0.000 2.377 487 S HA -0.147 4.317 4.470 -0.010 0.000 0.223 487 S C 2.000 176.596 174.600 -0.007 0.000 1.030 487 S CA 1.088 59.288 58.200 -0.000 0.000 0.970 487 S CB -0.660 62.536 63.200 -0.006 0.000 0.830 487 S HN 0.822 nan 8.310 nan 0.000 0.473 488 C N 1.501 120.783 119.300 -0.030 0.000 2.432 488 C HA 0.146 4.600 4.460 -0.010 0.000 0.282 488 C C 2.260 177.237 174.990 -0.020 0.000 1.388 488 C CA 0.252 59.245 59.018 -0.041 0.000 1.777 488 C CB -1.697 25.984 27.740 -0.098 0.000 1.882 488 C HN 0.590 nan 8.230 nan 0.000 0.520 489 L N 0.636 121.858 121.223 -0.001 0.000 2.095 489 L HA -0.006 4.328 4.340 -0.010 0.000 0.204 489 L C 2.996 179.865 176.870 -0.002 0.000 1.080 489 L CA 1.003 55.857 54.840 0.024 0.000 0.759 489 L CB -0.806 41.297 42.059 0.073 0.000 0.914 489 L HN 0.281 nan 8.230 nan 0.000 0.439 490 R N 0.767 121.271 120.500 0.007 0.000 2.080 490 R HA -0.175 4.160 4.340 -0.010 0.000 0.236 490 R C 2.072 178.378 176.300 0.010 0.000 1.137 490 R CA 1.177 57.281 56.100 0.007 0.000 0.943 490 R CB -0.896 29.424 30.300 0.033 0.000 0.846 490 R HN 0.317 nan 8.270 nan 0.000 0.431 491 K N 1.180 121.602 120.400 0.036 0.000 2.015 491 K HA -0.127 4.187 4.320 -0.010 0.000 0.216 491 K C 2.132 178.796 176.600 0.106 0.000 1.052 491 K CA 1.540 57.875 56.287 0.080 0.000 0.937 491 K CB -0.161 32.368 32.500 0.049 0.000 0.719 491 K HN 0.169 nan 8.250 nan 0.000 0.446 492 L N -0.631 120.605 121.223 0.021 0.000 2.395 492 L HA 0.023 4.357 4.340 -0.010 0.000 0.218 492 L C 1.219 177.979 176.870 -0.184 0.000 1.130 492 L CA 0.713 55.562 54.840 0.015 0.000 0.826 492 L CB -0.198 41.874 42.059 0.022 0.000 0.941 492 L HN 0.659 nan 8.230 nan 0.000 0.451 493 G N 0.528 109.085 108.800 -0.406 0.000 2.149 493 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.235 493 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.235 493 G C 0.103 174.867 174.900 -0.227 0.000 1.018 493 G CA 0.023 44.688 45.100 -0.725 0.000 0.728 493 G HN 0.095 nan 8.290 nan 0.000 0.508 494 V N 1.986 121.865 119.914 -0.057 0.000 2.775 494 V HA 0.429 4.543 4.120 -0.010 0.000 0.299 494 V C -0.911 175.263 176.094 0.134 0.000 1.062 494 V CA -1.064 61.303 62.300 0.112 0.000 1.063 494 V CB 1.297 33.232 31.823 0.188 0.000 0.994 494 V HN 0.291 nan 8.190 nan 0.000 0.483 495 P HA 0.226 nan 4.420 nan 0.000 0.271 495 P C -2.741 174.646 177.300 0.145 0.000 1.218 495 P CA -1.648 61.449 63.100 -0.005 0.000 0.780 495 P CB -0.157 31.359 31.700 -0.307 0.000 0.901 496 P HA 0.017 nan 4.420 nan 0.000 0.266 496 P C 1.254 178.725 177.300 0.284 0.000 1.186 496 P CA 0.288 63.476 63.100 0.146 0.000 0.767 496 P CB 0.233 31.970 31.700 0.062 0.000 0.820 497 L N 2.486 123.916 121.223 0.344 0.000 2.043 497 L HA -0.249 4.085 4.340 -0.010 0.000 0.212 497 L C 2.725 179.811 176.870 0.360 0.000 1.075 497 L CA 1.661 56.757 54.840 0.426 0.000 0.752 497 L CB -0.772 41.420 42.059 0.222 0.000 0.891 497 L HN 0.509 nan 8.230 nan 0.000 0.432 498 R N 0.421 121.057 120.500 0.227 0.000 2.119 498 R HA -0.192 4.143 4.340 -0.010 0.000 0.246 498 R C 1.923 178.330 176.300 0.179 0.000 1.146 498 R CA 2.262 58.478 56.100 0.193 0.000 0.962 498 R CB -1.282 29.077 30.300 0.098 0.000 0.863 498 R HN 0.276 nan 8.270 nan 0.000 0.442 499 V N 0.226 120.186 119.914 0.077 0.000 2.515 499 V HA -0.181 3.933 4.120 -0.010 0.000 0.250 499 V C 1.985 178.088 176.094 0.015 0.000 1.058 499 V CA 1.853 64.122 62.300 -0.051 0.000 1.064 499 V CB -0.670 31.023 31.823 -0.217 0.000 0.675 499 V HN 0.382 nan 8.190 nan 0.000 0.461 500 W N -0.280 121.135 121.300 0.191 0.000 2.467 500 W HA -0.028 4.626 4.660 -0.010 0.000 0.275 500 W C 2.630 179.384 176.519 0.392 0.000 1.239 500 W CA 0.435 57.938 57.345 0.263 0.000 1.266 500 W CB -0.278 29.338 29.460 0.260 0.000 1.112 500 W HN 0.020 nan 8.180 nan 0.000 0.576 501 R N -0.005 120.871 120.500 0.626 0.000 2.103 501 R HA -0.190 4.144 4.340 -0.010 0.000 0.234 501 R C 1.786 178.243 176.300 0.260 0.000 1.132 501 R CA 1.931 58.354 56.100 0.537 0.000 0.925 501 R CB -1.472 29.126 30.300 0.497 0.000 0.842 501 R HN 0.424 nan 8.270 nan 0.000 0.430 502 H N -0.431 118.701 119.070 0.103 0.000 2.457 502 H HA -0.031 4.519 4.556 -0.010 0.000 0.294 502 H C 2.352 177.676 175.328 -0.006 0.000 1.064 502 H CA 0.882 56.939 56.048 0.015 0.000 1.330 502 H CB 0.121 29.883 29.762 -0.001 0.000 1.395 502 H HN 0.105 nan 8.280 nan 0.000 0.541 503 R N 0.796 121.391 120.500 0.157 0.000 2.066 503 R HA -0.058 4.276 4.340 -0.010 0.000 0.232 503 R C 2.598 178.923 176.300 0.042 0.000 1.131 503 R CA 1.212 57.359 56.100 0.079 0.000 0.955 503 R CB -0.234 30.119 30.300 0.088 0.000 0.851 503 R HN 0.229 nan 8.270 nan 0.000 0.432 504 A N 0.238 123.119 122.820 0.101 0.000 1.972 504 A HA -0.159 4.155 4.320 -0.010 0.000 0.219 504 A C 2.049 179.438 177.584 -0.325 0.000 1.169 504 A CA 1.316 53.279 52.037 -0.123 0.000 0.635 504 A CB -0.392 18.651 19.000 0.071 0.000 0.810 504 A HN 0.214 nan 8.150 nan 0.000 0.446 505 R N -0.353 120.006 120.500 -0.236 0.000 2.094 505 R HA -0.159 4.175 4.340 -0.010 0.000 0.239 505 R C 2.672 178.845 176.300 -0.213 0.000 1.137 505 R CA 1.877 57.828 56.100 -0.248 0.000 0.943 505 R CB -0.375 29.790 30.300 -0.225 0.000 0.850 505 R HN 0.576 nan 8.270 nan 0.000 0.433 506 S N -0.397 115.206 115.700 -0.161 0.000 2.354 506 S HA -0.141 4.323 4.470 -0.010 0.000 0.219 506 S C 1.994 176.491 174.600 -0.170 0.000 1.035 506 S CA 1.851 59.971 58.200 -0.133 0.000 1.037 506 S CB -0.395 62.752 63.200 -0.088 0.000 0.956 506 S HN 0.200 nan 8.310 nan 0.000 0.428 507 V N 3.159 122.935 119.914 -0.231 0.000 2.324 507 V HA -0.218 3.896 4.120 -0.010 0.000 0.250 507 V C 2.727 178.634 176.094 -0.312 0.000 1.060 507 V CA 2.407 64.546 62.300 -0.270 0.000 1.042 507 V CB -1.201 30.386 31.823 -0.394 0.000 0.650 507 V HN 0.564 nan 8.190 nan 0.000 0.450 508 R N 0.833 121.064 120.500 -0.448 0.000 2.091 508 R HA -0.211 4.123 4.340 -0.010 0.000 0.238 508 R C 2.288 178.508 176.300 -0.132 0.000 1.136 508 R CA 1.904 57.840 56.100 -0.274 0.000 0.959 508 R CB -0.517 29.643 30.300 -0.233 0.000 0.856 508 R HN 0.484 nan 8.270 nan 0.000 0.437 509 A N 1.601 124.341 122.820 -0.133 0.000 1.858 509 A HA -0.150 4.164 4.320 -0.010 0.000 0.216 509 A C 2.140 179.691 177.584 -0.054 0.000 1.190 509 A CA 1.411 53.398 52.037 -0.084 0.000 0.617 509 A CB -0.477 18.473 19.000 -0.083 0.000 0.827 509 A HN 0.322 nan 8.150 nan 0.000 0.443 510 R N -0.348 120.119 120.500 -0.055 0.000 2.105 510 R HA -0.099 4.235 4.340 -0.010 0.000 0.239 510 R C 2.029 178.336 176.300 0.010 0.000 1.135 510 R CA 1.308 57.396 56.100 -0.020 0.000 0.967 510 R CB -1.040 29.249 30.300 -0.018 0.000 0.861 510 R HN 0.566 nan 8.270 nan 0.000 0.442 511 L N 0.489 121.720 121.223 0.013 0.000 2.023 511 L HA -0.122 4.212 4.340 -0.010 0.000 0.205 511 L C 2.551 179.448 176.870 0.045 0.000 1.073 511 L CA 1.044 55.922 54.840 0.063 0.000 0.745 511 L CB -0.494 41.616 42.059 0.084 0.000 0.900 511 L HN 0.057 nan 8.230 nan 0.000 0.435 512 L N -0.883 120.347 121.223 0.013 0.000 1.989 512 L HA -0.228 4.106 4.340 -0.010 0.000 0.211 512 L C 2.362 179.237 176.870 0.008 0.000 1.071 512 L CA 1.331 56.173 54.840 0.005 0.000 0.749 512 L CB -0.700 41.346 42.059 -0.022 0.000 0.890 512 L HN 0.180 nan 8.230 nan 0.000 0.431 513 S N -0.775 114.925 115.700 0.000 0.000 2.641 513 S HA -0.135 4.329 4.470 -0.010 0.000 0.239 513 S C 1.589 176.197 174.600 0.014 0.000 0.972 513 S CA 0.688 58.889 58.200 0.002 0.000 0.954 513 S CB -0.202 62.994 63.200 -0.007 0.000 0.767 513 S HN 0.419 nan 8.310 nan 0.000 0.539 514 Q N 0.092 119.908 119.800 0.027 0.000 2.317 514 Q HA 0.260 4.594 4.340 -0.010 0.000 0.220 514 Q C 1.052 177.074 176.000 0.037 0.000 0.873 514 Q CA 0.160 55.985 55.803 0.036 0.000 0.936 514 Q CB 0.677 29.448 28.738 0.056 0.000 1.105 514 Q HN 0.576 nan 8.270 nan 0.000 0.520 515 G N 0.245 109.065 108.800 0.033 0.000 2.915 515 G HA2 -0.143 3.811 3.960 -0.010 0.000 0.337 515 G HA3 -0.143 3.811 3.960 -0.010 0.000 0.337 515 G C 0.428 175.353 174.900 0.042 0.000 1.477 515 G CA -0.218 44.901 45.100 0.031 0.000 0.916 515 G HN 0.638 nan 8.290 nan 0.000 0.550 516 G N -0.292 108.531 108.800 0.038 0.000 2.581 516 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.291 516 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.291 516 G C 1.340 176.272 174.900 0.053 0.000 1.277 516 G CA 1.296 46.421 45.100 0.042 0.000 0.959 516 G HN 1.424 nan 8.290 nan 0.000 0.554 517 R N -0.144 120.391 120.500 0.058 0.000 2.134 517 R HA -0.206 4.128 4.340 -0.010 0.000 0.248 517 R C 3.210 179.573 176.300 0.104 0.000 1.143 517 R CA 2.627 58.771 56.100 0.074 0.000 0.957 517 R CB -0.957 29.391 30.300 0.080 0.000 0.867 517 R HN 0.846 nan 8.270 nan 0.000 0.441 518 A N 0.533 123.424 122.820 0.117 0.000 1.972 518 A HA -0.095 4.219 4.320 -0.010 0.000 0.219 518 A C 2.308 179.961 177.584 0.116 0.000 1.169 518 A CA 1.673 53.803 52.037 0.154 0.000 0.635 518 A CB -0.406 18.681 19.000 0.146 0.000 0.810 518 A HN 0.449 nan 8.150 nan 0.000 0.446 519 A N -0.757 122.111 122.820 0.080 0.000 1.873 519 A HA -0.055 4.259 4.320 -0.010 0.000 0.215 519 A C 2.303 179.926 177.584 0.065 0.000 1.186 519 A CA 2.183 54.254 52.037 0.058 0.000 0.616 519 A CB -1.274 17.752 19.000 0.043 0.000 0.823 519 A HN 0.433 nan 8.150 nan 0.000 0.442 520 T N -0.399 114.204 114.554 0.082 0.000 2.720 520 T HA -0.223 4.122 4.350 -0.010 0.000 0.268 520 T C 1.915 176.678 174.700 0.104 0.000 1.037 520 T CA 1.640 63.817 62.100 0.128 0.000 1.144 520 T CB -0.844 68.048 68.868 0.040 0.000 0.864 520 T HN 0.568 nan 8.240 nan 0.000 0.444 521 C N 1.471 120.790 119.300 0.032 0.000 2.429 521 C HA 0.049 4.503 4.460 -0.010 0.000 0.277 521 C C 3.169 178.097 174.990 -0.103 0.000 1.262 521 C CA 0.410 59.379 59.018 -0.081 0.000 1.733 521 C CB -1.619 26.074 27.740 -0.080 0.000 2.010 521 C HN 0.736 nan 8.230 nan 0.000 0.483 522 G N 0.371 109.192 108.800 0.035 0.000 2.418 522 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.217 522 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.217 522 G C 1.638 176.581 174.900 0.071 0.000 1.158 522 G CA 1.185 46.380 45.100 0.157 0.000 0.771 522 G HN 0.679 nan 8.290 nan 0.000 0.545 523 K N -1.039 119.343 120.400 -0.030 0.000 2.076 523 K HA 0.036 4.350 4.320 -0.010 0.000 0.204 523 K C 2.119 178.528 176.600 -0.318 0.000 1.051 523 K CA 0.631 56.819 56.287 -0.166 0.000 0.949 523 K CB -0.265 32.118 32.500 -0.195 0.000 0.726 523 K HN 0.371 nan 8.250 nan 0.000 0.443 524 Y N 1.231 121.342 120.300 -0.315 0.000 2.231 524 Y HA 0.012 4.556 4.550 -0.010 0.000 0.294 524 Y C 2.043 177.662 175.900 -0.470 0.000 1.120 524 Y CA 0.960 58.714 58.100 -0.578 0.000 1.141 524 Y CB 0.013 37.872 38.460 -1.002 0.000 1.022 524 Y HN -0.077 nan 8.280 nan 0.000 0.523 525 L N -1.892 119.150 121.223 -0.302 0.000 2.217 525 L HA -0.090 4.245 4.340 -0.010 0.000 0.211 525 L C 0.804 177.421 176.870 -0.422 0.000 1.107 525 L CA 1.285 55.894 54.840 -0.386 0.000 0.783 525 L CB -0.458 41.093 42.059 -0.846 0.000 0.919 525 L HN 0.179 nan 8.230 nan 0.000 0.442 526 F N -1.206 118.697 119.950 -0.077 0.000 2.668 526 F HA 0.189 4.710 4.527 -0.010 0.000 0.301 526 F C 1.645 177.114 175.800 -0.551 0.000 1.106 526 F CA -0.374 57.402 58.000 -0.374 0.000 1.289 526 F CB -0.321 38.481 39.000 -0.330 0.000 1.006 526 F HN -0.061 nan 8.300 nan 0.000 0.535 527 N N 1.098 119.689 118.700 -0.182 0.000 2.364 527 N HA -0.180 4.554 4.740 -0.010 0.000 0.183 527 N C 1.916 177.340 175.510 -0.144 0.000 1.022 527 N CA 1.408 54.360 53.050 -0.163 0.000 0.883 527 N CB -0.162 38.258 38.487 -0.113 0.000 0.965 527 N HN 0.532 nan 8.380 nan 0.000 0.438 528 W N -0.547 120.794 121.300 0.069 0.000 2.525 528 W HA 0.171 4.826 4.660 -0.009 0.000 0.259 528 W C 1.259 177.836 176.519 0.097 0.000 1.253 528 W CA 0.608 58.005 57.345 0.087 0.000 1.262 528 W CB -0.696 28.830 29.460 0.109 0.000 1.122 528 W HN 0.025 nan 8.180 nan 0.000 0.607 529 A N 2.252 124.473 122.820 -0.999 0.000 1.861 529 A HA 0.084 4.398 4.320 -0.010 0.000 0.212 529 A C 1.478 178.840 177.584 -0.370 0.000 1.199 529 A CA 1.265 52.758 52.037 -0.907 0.000 0.613 529 A CB -1.305 17.008 19.000 -1.146 0.000 0.846 529 A HN 0.180 nan 8.150 nan 0.000 0.446 530 V N -0.965 118.760 119.914 -0.315 0.000 3.032 530 V HA 0.113 4.227 4.120 -0.010 0.000 0.307 530 V C 0.929 176.946 176.094 -0.129 0.000 1.097 530 V CA 0.574 62.753 62.300 -0.202 0.000 1.191 530 V CB 0.447 32.168 31.823 -0.170 0.000 0.964 530 V HN 0.535 nan 8.190 nan 0.000 0.494 531 K N 2.556 122.892 120.400 -0.108 0.000 2.021 531 K HA 0.090 4.404 4.320 -0.010 0.000 0.205 531 K C 0.996 177.563 176.600 -0.054 0.000 1.047 531 K CA 1.495 57.743 56.287 -0.066 0.000 0.943 531 K CB -0.961 31.502 32.500 -0.062 0.000 0.725 531 K HN 0.874 nan 8.250 nan 0.000 0.439 532 T N 2.178 116.694 114.554 -0.063 0.000 2.875 532 T HA 0.300 4.644 4.350 -0.010 0.000 0.307 532 T C -0.365 174.296 174.700 -0.066 0.000 1.013 532 T CA -0.716 61.350 62.100 -0.056 0.000 0.970 532 T CB 0.442 69.278 68.868 -0.053 0.000 0.986 532 T HN -0.043 nan 8.240 nan 0.000 0.536 533 K N 2.383 122.747 120.400 -0.060 0.000 2.295 533 K HA 0.413 4.727 4.320 -0.010 0.000 0.270 533 K C 0.159 176.717 176.600 -0.071 0.000 1.011 533 K CA -0.625 55.622 56.287 -0.067 0.000 0.953 533 K CB 0.334 32.806 32.500 -0.046 0.000 0.956 533 K HN 0.489 nan 8.250 nan 0.000 0.477 534 L N -0.157 121.010 121.223 -0.093 0.000 2.375 534 L HA 0.460 4.795 4.340 -0.010 0.000 0.268 534 L C 0.083 176.896 176.870 -0.096 0.000 1.058 534 L CA -0.641 54.141 54.840 -0.098 0.000 0.803 534 L CB 0.471 42.454 42.059 -0.127 0.000 1.212 534 L HN 0.219 nan 8.230 nan 0.000 0.451 535 K N 2.446 122.800 120.400 -0.077 0.000 2.310 535 K HA 0.366 4.680 4.320 -0.010 0.000 0.290 535 K C -0.846 175.710 176.600 -0.074 0.000 1.077 535 K CA -0.197 56.058 56.287 -0.054 0.000 0.922 535 K CB 0.351 32.834 32.500 -0.029 0.000 1.057 535 K HN 0.625 nan 8.250 nan 0.000 0.479 536 L N 3.719 124.898 121.223 -0.073 0.000 2.410 536 L HA 0.078 4.412 4.340 -0.010 0.000 0.273 536 L C 1.111 178.021 176.870 0.068 0.000 1.144 536 L CA -0.040 54.748 54.840 -0.087 0.000 0.863 536 L CB 0.615 42.642 42.059 -0.054 0.000 1.140 536 L HN 0.619 nan 8.230 nan 0.000 0.463 537 T N 1.308 115.931 114.554 0.114 0.000 2.902 537 T HA 0.505 4.849 4.350 -0.010 0.000 0.283 537 T C -2.496 172.342 174.700 0.229 0.000 1.009 537 T CA -2.237 59.948 62.100 0.141 0.000 1.051 537 T CB 1.642 70.569 68.868 0.098 0.000 0.999 537 T HN 0.220 nan 8.240 nan 0.000 0.474 538 P HA 0.132 nan 4.420 nan 0.000 0.263 538 P C -0.259 177.085 177.300 0.072 0.000 1.175 538 P CA -0.018 63.157 63.100 0.125 0.000 0.761 538 P CB 0.063 31.807 31.700 0.074 0.000 0.794 539 I N 6.593 127.141 120.570 -0.037 0.000 2.587 539 I HA 0.016 4.180 4.170 -0.010 0.000 0.284 539 I C -0.805 175.268 176.117 -0.073 0.000 1.134 539 I CA -1.103 60.095 61.300 -0.170 0.000 1.410 539 I CB 0.636 38.396 38.000 -0.400 0.000 1.392 539 I HN 0.412 nan 8.210 nan 0.000 0.545 540 P HA -0.089 nan 4.420 nan 0.000 0.217 540 P C 0.683 177.964 177.300 -0.033 0.000 1.154 540 P CA 0.656 63.743 63.100 -0.022 0.000 0.841 540 P CB 0.162 31.860 31.700 -0.004 0.000 0.788 541 A N -0.064 122.729 122.820 -0.045 0.000 2.900 541 A HA 0.473 4.787 4.320 -0.010 0.000 0.246 541 A C 0.482 178.037 177.584 -0.049 0.000 1.725 541 A CA 0.361 52.375 52.037 -0.039 0.000 1.400 541 A CB -1.623 17.356 19.000 -0.034 0.000 0.973 541 A HN 0.264 nan 8.150 nan 0.000 0.635 542 A N -0.508 122.283 122.820 -0.048 0.000 2.495 542 A HA 0.651 4.965 4.320 -0.010 0.000 0.297 542 A C -0.378 177.177 177.584 -0.048 0.000 1.036 542 A CA 0.214 52.219 52.037 -0.053 0.000 0.982 542 A CB 0.335 19.298 19.000 -0.061 0.000 1.476 542 A HN 0.782 nan 8.150 nan 0.000 0.393 548 S N -1.215 114.402 115.700 -0.138 0.000 2.362 548 S HA -0.036 4.428 4.470 -0.010 0.000 0.221 548 S C 1.922 176.587 174.600 0.109 0.000 1.032 548 S CA 1.099 59.308 58.200 0.015 0.000 0.973 548 S CB -0.197 63.011 63.200 0.014 0.000 0.849 548 S HN 0.497 nan 8.310 nan 0.000 0.465 549 G N 0.427 109.298 108.800 0.119 0.000 2.448 549 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.219 549 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.219 549 G C 1.013 176.089 174.900 0.294 0.000 1.127 549 G CA 0.734 45.970 45.100 0.226 0.000 0.766 549 G HN 0.538 nan 8.290 nan 0.000 0.552 550 W N 0.572 121.747 121.300 -0.208 0.000 2.325 550 W HA 0.089 4.743 4.660 -0.010 0.000 0.299 550 W C 0.701 176.775 176.519 -0.742 0.000 1.215 550 W CA 0.212 57.156 57.345 -0.668 0.000 1.244 550 W CB -0.785 28.000 29.460 -1.126 0.000 1.140 550 W HN 0.138 nan 8.180 nan 0.000 0.523 551 F N -1.021 119.072 119.950 0.238 0.000 2.471 551 F HA 0.314 4.835 4.527 -0.010 0.000 0.318 551 F C 0.712 176.632 175.800 0.200 0.000 1.308 551 F CA -0.353 57.782 58.000 0.225 0.000 1.162 551 F CB -0.043 39.045 39.000 0.145 0.000 1.383 551 F HN -0.413 nan 8.300 nan 0.000 0.552 552 V N 0.353 120.464 119.914 0.328 0.000 2.743 552 V HA 0.555 4.669 4.120 -0.010 0.000 0.237 552 V C 0.905 177.147 176.094 0.246 0.000 1.113 552 V CA 0.805 63.255 62.300 0.250 0.000 1.141 552 V CB 0.658 32.624 31.823 0.237 0.000 0.873 552 V HN 0.467 nan 8.190 nan 0.000 0.486 553 A N -1.063 121.868 122.820 0.184 0.000 2.602 553 A HA 0.753 5.067 4.320 -0.010 0.000 0.290 553 A C -0.259 177.082 177.584 -0.405 0.000 1.114 553 A CA 0.092 52.124 52.037 -0.008 0.000 0.683 553 A CB 0.956 19.812 19.000 -0.239 0.000 1.281 553 A HN 0.392 nan 8.150 nan 0.000 0.416 554 G N -1.361 106.984 108.800 -0.758 0.000 2.420 554 G HA2 0.526 4.480 3.960 -0.010 0.000 0.284 554 G HA3 0.526 4.480 3.960 -0.010 0.000 0.284 554 G C -0.707 173.603 174.900 -0.982 0.000 1.177 554 G CA -0.023 44.197 45.100 -1.467 0.000 0.841 554 G HN 0.634 nan 8.290 nan 0.000 0.527 555 Y N 0.706 120.770 120.300 -0.392 0.000 2.767 555 Y HA 0.190 4.734 4.550 -0.009 0.000 0.254 555 Y C 1.612 177.423 175.900 -0.150 0.000 1.133 555 Y CA -0.297 57.683 58.100 -0.200 0.000 1.225 555 Y CB 0.386 38.766 38.460 -0.134 0.000 1.312 555 Y HN 0.653 nan 8.280 nan 0.000 0.560 556 S N 0.000 115.664 115.700 -0.059 0.000 2.498 556 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 556 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 556 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 556 S HN 0.000 nan 8.310 nan 0.000 0.517