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 2xhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 0.000 174.543 174.600 -0.095 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 1 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 2 M N 2.877 122.420 119.600 -0.094 0.000 2.200 2 M HA 0.253 4.732 4.480 -0.001 0.000 0.355 2 M C 1.951 178.121 176.300 -0.217 0.000 1.283 2 M CA 0.020 55.246 55.300 -0.124 0.000 1.124 2 M CB 0.630 33.189 32.600 -0.068 0.000 1.625 2 M HN 0.695 nan 8.290 nan 0.000 0.463 3 S N 3.471 118.973 115.700 -0.331 0.000 2.374 3 S HA -0.132 4.338 4.470 -0.001 0.000 0.227 3 S C 0.216 174.434 174.600 -0.637 0.000 1.037 3 S CA 1.120 59.032 58.200 -0.481 0.000 1.024 3 S CB -0.211 62.662 63.200 -0.545 0.000 0.861 3 S HN 0.643 nan 8.310 nan 0.000 0.456 4 Y N -0.472 119.673 120.300 -0.259 0.000 2.553 4 Y HA 0.605 5.154 4.550 -0.001 0.000 0.347 4 Y C -0.105 175.466 175.900 -0.548 0.000 1.019 4 Y CA -0.963 56.852 58.100 -0.476 0.000 1.032 4 Y CB 2.228 40.280 38.460 -0.680 0.000 1.284 4 Y HN -0.130 nan 8.280 nan 0.000 0.466 5 T N 2.064 116.325 114.554 -0.488 0.000 2.824 5 T HA 0.431 4.781 4.350 -0.001 0.000 0.282 5 T C -1.449 172.961 174.700 -0.483 0.000 0.993 5 T CA -0.705 61.179 62.100 -0.359 0.000 0.967 5 T CB 0.499 69.295 68.868 -0.121 0.000 0.960 5 T HN 0.473 nan 8.240 nan 0.000 0.441 6 W N 1.267 122.627 121.300 0.101 0.000 2.689 6 W HA 0.419 5.079 4.660 -0.001 0.000 0.340 6 W C 1.435 177.986 176.519 0.054 0.000 1.060 6 W CA -0.918 56.471 57.345 0.073 0.000 1.218 6 W CB 1.247 30.736 29.460 0.049 0.000 1.410 6 W HN 0.731 nan 8.180 nan 0.000 0.528 7 T N -2.607 112.134 114.554 0.311 0.000 3.039 7 T HA 0.366 4.715 4.350 -0.001 0.000 0.250 7 T C 1.371 176.157 174.700 0.143 0.000 1.052 7 T CA 0.922 63.128 62.100 0.177 0.000 1.125 7 T CB 0.173 69.121 68.868 0.135 0.000 0.908 7 T HN 1.094 nan 8.240 nan 0.000 0.473 8 G N 1.344 110.233 108.800 0.149 0.000 2.428 8 G HA2 0.114 4.074 3.960 -0.001 0.000 0.199 8 G HA3 0.114 4.074 3.960 -0.001 0.000 0.199 8 G C 0.440 175.368 174.900 0.048 0.000 1.005 8 G CA -0.128 45.017 45.100 0.076 0.000 0.671 8 G HN 1.027 nan 8.290 nan 0.000 0.485 9 A N 0.951 123.813 122.820 0.070 0.000 2.547 9 A HA 0.562 4.881 4.320 -0.001 0.000 0.233 9 A C 0.703 178.303 177.584 0.027 0.000 1.067 9 A CA 0.581 52.648 52.037 0.051 0.000 0.763 9 A CB 0.066 19.107 19.000 0.068 0.000 1.007 9 A HN 0.941 nan 8.150 nan 0.000 0.506 10 L N 1.574 122.801 121.223 0.006 0.000 2.375 10 L HA 0.349 4.689 4.340 -0.001 0.000 0.268 10 L C -0.071 176.792 176.870 -0.012 0.000 1.058 10 L CA -0.981 53.844 54.840 -0.025 0.000 0.803 10 L CB 0.848 42.892 42.059 -0.026 0.000 1.212 10 L HN 0.485 nan 8.230 nan 0.000 0.451 11 I N 1.662 122.209 120.570 -0.039 0.000 2.406 11 I HA 0.082 4.251 4.170 -0.001 0.000 0.293 11 I C 0.626 176.743 176.117 -0.001 0.000 1.101 11 I CA 0.194 61.487 61.300 -0.012 0.000 1.334 11 I CB 0.110 38.091 38.000 -0.032 0.000 1.421 11 I HN 0.631 nan 8.210 nan 0.000 0.513 12 T N 5.985 120.548 114.554 0.015 0.000 2.928 12 T HA 0.605 4.954 4.350 -0.001 0.000 0.284 12 T C -2.405 172.312 174.700 0.029 0.000 1.008 12 T CA -1.814 60.296 62.100 0.017 0.000 1.057 12 T CB 1.754 70.632 68.868 0.017 0.000 1.018 12 T HN 0.328 nan 8.240 nan 0.000 0.493 13 P HA 0.258 nan 4.420 nan 0.000 0.276 13 P C 0.825 178.147 177.300 0.037 0.000 1.244 13 P CA -0.790 62.333 63.100 0.038 0.000 0.801 13 P CB 0.794 32.515 31.700 0.036 0.000 1.006 14 C N -0.119 119.207 119.300 0.043 0.000 2.525 14 C HA 0.602 5.061 4.460 -0.001 0.000 0.291 14 C C 1.337 176.347 174.990 0.033 0.000 1.351 14 C CA 0.550 59.591 59.018 0.038 0.000 1.771 14 C CB -1.034 26.734 27.740 0.046 0.000 2.177 14 C HN 0.624 nan 8.230 nan 0.000 0.510 15 A N 0.942 123.784 122.820 0.037 0.000 2.637 15 A HA 0.862 5.182 4.320 -0.001 0.000 0.258 15 A C 0.146 177.754 177.584 0.040 0.000 1.250 15 A CA 0.133 52.192 52.037 0.036 0.000 0.931 15 A CB -0.232 18.792 19.000 0.040 0.000 1.488 15 A HN 0.939 nan 8.150 nan 0.000 0.464 16 A N -0.512 122.334 122.820 0.044 0.000 2.304 16 A HA 0.609 4.929 4.320 -0.001 0.000 0.271 16 A C -0.306 177.318 177.584 0.066 0.000 1.091 16 A CA -0.333 51.734 52.037 0.050 0.000 0.812 16 A CB 0.035 19.063 19.000 0.047 0.000 1.056 16 A HN 0.694 nan 8.150 nan 0.000 0.489 17 E N 0.954 121.200 120.200 0.077 0.000 2.248 17 E HA 0.402 4.752 4.350 -0.001 0.000 0.267 17 E C -1.306 175.373 176.600 0.132 0.000 0.877 17 E CA -0.661 55.800 56.400 0.100 0.000 0.759 17 E CB 2.006 31.757 29.700 0.085 0.000 1.182 17 E HN 0.676 nan 8.360 nan 0.000 0.418 18 E N 1.099 121.416 120.200 0.195 0.000 2.283 18 E HA 0.114 4.464 4.350 -0.001 0.000 0.278 18 E C 0.100 176.896 176.600 0.326 0.000 1.027 18 E CA -0.081 56.476 56.400 0.262 0.000 0.843 18 E CB 1.696 31.599 29.700 0.338 0.000 1.062 18 E HN 0.472 nan 8.360 nan 0.000 0.401 19 S N 3.100 118.977 115.700 0.294 0.000 2.566 19 S HA 0.077 4.547 4.470 -0.001 0.000 0.234 19 S C 0.312 175.168 174.600 0.426 0.000 1.075 19 S CA 0.271 58.653 58.200 0.303 0.000 0.926 19 S CB 0.398 63.719 63.200 0.203 0.000 0.811 19 S HN 0.288 nan 8.310 nan 0.000 0.518 20 K N 1.129 121.734 120.400 0.341 0.000 2.098 20 K HA 0.376 4.695 4.320 -0.001 0.000 0.261 20 K C -0.973 175.750 176.600 0.205 0.000 0.987 20 K CA -0.628 55.840 56.287 0.301 0.000 0.916 20 K CB 1.209 33.820 32.500 0.185 0.000 1.039 20 K HN 0.209 nan 8.250 nan 0.000 0.455 21 L N 3.904 125.238 121.223 0.184 0.000 2.360 21 L HA 0.206 4.546 4.340 -0.001 0.000 0.276 21 L C -2.354 174.429 176.870 -0.145 0.000 1.121 21 L CA -1.438 53.329 54.840 -0.122 0.000 0.845 21 L CB 0.317 42.445 42.059 0.115 0.000 1.143 21 L HN 0.380 nan 8.230 nan 0.000 0.452 22 P HA 0.123 nan 4.420 nan 0.000 0.269 22 P C -0.509 176.670 177.300 -0.201 0.000 1.252 22 P CA -0.073 62.893 63.100 -0.223 0.000 0.780 22 P CB -0.033 31.506 31.700 -0.268 0.000 0.829 23 I N 0.510 120.950 120.570 -0.216 0.000 2.792 23 I HA 0.126 4.295 4.170 -0.001 0.000 0.284 23 I C 0.182 176.190 176.117 -0.182 0.000 1.166 23 I CA 0.254 61.372 61.300 -0.303 0.000 1.375 23 I CB -0.424 37.363 38.000 -0.354 0.000 1.421 23 I HN 0.223 nan 8.210 nan 0.000 0.544 24 N N 7.340 125.950 118.700 -0.150 0.000 2.336 24 N HA 0.439 5.179 4.740 -0.001 0.000 0.290 24 N C -2.173 173.300 175.510 -0.062 0.000 1.058 24 N CA -2.111 50.884 53.050 -0.092 0.000 0.865 24 N CB 2.560 40.998 38.487 -0.082 0.000 1.581 24 N HN 0.063 nan 8.380 nan 0.000 0.480 25 P HA -0.163 nan 4.420 nan 0.000 0.216 25 P C 1.439 178.734 177.300 -0.008 0.000 1.154 25 P CA 1.163 64.247 63.100 -0.027 0.000 0.865 25 P CB 0.383 32.069 31.700 -0.023 0.000 0.789 26 L N -1.212 120.013 121.223 0.003 0.000 2.005 26 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 26 L C 2.465 179.378 176.870 0.073 0.000 1.072 26 L CA 1.610 56.475 54.840 0.042 0.000 0.744 26 L CB -0.905 41.174 42.059 0.033 0.000 0.895 26 L HN -0.023 nan 8.230 nan 0.000 0.433 27 S N 0.004 115.722 115.700 0.031 0.000 2.378 27 S HA -0.307 4.162 4.470 -0.001 0.000 0.229 27 S C 1.666 176.268 174.600 0.003 0.000 1.052 27 S CA 2.243 60.450 58.200 0.011 0.000 1.084 27 S CB -0.560 62.626 63.200 -0.024 0.000 0.950 27 S HN 0.444 nan 8.310 nan 0.000 0.440 28 N N 0.785 119.483 118.700 -0.003 0.000 2.364 28 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 28 N C 1.692 177.206 175.510 0.006 0.000 1.022 28 N CA 1.244 54.297 53.050 0.006 0.000 0.883 28 N CB -0.137 38.343 38.487 -0.011 0.000 0.965 28 N HN 0.450 nan 8.380 nan 0.000 0.438 29 S N -1.026 114.678 115.700 0.007 0.000 2.522 29 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 29 S C 1.539 176.143 174.600 0.007 0.000 0.986 29 S CA 0.292 58.486 58.200 -0.009 0.000 0.929 29 S CB -0.062 63.144 63.200 0.010 0.000 0.769 29 S HN 0.335 nan 8.310 nan 0.000 0.529 30 L N -0.011 121.215 121.223 0.005 0.000 2.362 30 L HA 0.606 4.946 4.340 -0.001 0.000 0.204 30 L C 0.053 176.964 176.870 0.068 0.000 1.060 30 L CA 0.737 55.593 54.840 0.027 0.000 0.827 30 L CB 0.228 42.050 42.059 -0.395 0.000 1.027 30 L HN 0.476 nan 8.230 nan 0.000 0.474 31 L N -0.172 121.064 121.223 0.022 0.000 2.528 31 L HA 0.391 4.730 4.340 -0.001 0.000 0.267 31 L C 0.620 177.523 176.870 0.055 0.000 0.961 31 L CA -0.320 54.537 54.840 0.029 0.000 0.866 31 L CB 1.279 43.360 42.059 0.037 0.000 1.248 31 L HN 0.034 nan 8.230 nan 0.000 0.404 32 R N 1.800 122.313 120.500 0.023 0.000 2.112 32 R HA 0.115 4.455 4.340 -0.001 0.000 0.216 32 R C 0.140 176.602 176.300 0.270 0.000 1.080 32 R CA 0.462 56.625 56.100 0.106 0.000 0.996 32 R CB 0.090 30.418 30.300 0.047 0.000 0.902 32 R HN 0.696 nan 8.270 nan 0.000 0.449 33 H N 1.537 120.660 119.070 0.089 0.000 2.970 33 H HA 0.018 4.574 4.556 -0.000 0.000 0.226 33 H C 0.921 176.256 175.328 0.011 0.000 1.909 33 H CA -0.359 55.703 56.048 0.023 0.000 1.388 33 H CB 0.079 29.849 29.762 0.013 0.000 1.773 33 H HN 0.411 nan 8.280 nan 0.000 0.559 34 H N 0.168 119.334 119.070 0.159 0.000 2.518 34 H HA -0.106 4.449 4.556 -0.000 0.000 0.292 34 H C 0.710 176.117 175.328 0.132 0.000 1.068 34 H CA 0.622 56.742 56.048 0.120 0.000 1.275 34 H CB 0.045 29.851 29.762 0.073 0.000 1.375 34 H HN 0.512 nan 8.280 nan 0.000 0.563 35 N N 0.364 118.913 118.700 -0.253 0.000 2.515 35 N HA 0.038 4.777 4.740 -0.001 0.000 0.191 35 N C 0.992 176.526 175.510 0.039 0.000 1.182 35 N CA 0.190 53.179 53.050 -0.103 0.000 0.879 35 N CB 0.152 38.520 38.487 -0.198 0.000 0.984 35 N HN 0.475 nan 8.380 nan 0.000 0.453 36 M N 0.162 119.822 119.600 0.100 0.000 2.382 36 M HA 0.121 4.600 4.480 -0.001 0.000 0.247 36 M C -0.024 176.423 176.300 0.243 0.000 1.104 36 M CA 0.273 55.667 55.300 0.156 0.000 1.030 36 M CB 0.994 33.682 32.600 0.146 0.000 1.424 36 M HN -0.237 nan 8.290 nan 0.000 0.486 37 V N 1.570 121.636 119.914 0.254 0.000 2.394 37 V HA 0.290 4.409 4.120 -0.001 0.000 0.282 37 V C -0.790 175.535 176.094 0.385 0.000 1.031 37 V CA -0.689 61.778 62.300 0.278 0.000 0.881 37 V CB 0.456 32.447 31.823 0.280 0.000 0.982 37 V HN 0.307 nan 8.190 nan 0.000 0.451 38 Y N 2.884 123.310 120.300 0.208 0.000 2.576 38 Y HA 0.938 5.488 4.550 0.000 0.000 0.346 38 Y C -0.245 175.681 175.900 0.043 0.000 1.018 38 Y CA -1.356 56.859 58.100 0.191 0.000 1.050 38 Y CB 1.766 40.314 38.460 0.146 0.000 1.280 38 Y HN 0.646 nan 8.280 nan 0.000 0.474 39 A N 1.526 124.348 122.820 0.005 0.000 2.337 39 A HA 0.657 4.977 4.320 -0.001 0.000 0.329 39 A C -0.077 177.550 177.584 0.072 0.000 1.146 39 A CA -0.420 51.454 52.037 -0.272 0.000 0.800 39 A CB 0.505 19.137 19.000 -0.613 0.000 1.220 39 A HN 0.994 nan 8.150 nan 0.000 0.472 40 T N -0.088 114.503 114.554 0.062 0.000 2.918 40 T HA 0.554 4.903 4.350 -0.001 0.000 0.302 40 T C 0.391 175.141 174.700 0.085 0.000 1.045 40 T CA 0.395 62.591 62.100 0.159 0.000 1.114 40 T CB 0.794 69.773 68.868 0.186 0.000 0.965 40 T HN 1.502 nan 8.240 nan 0.000 0.540 41 T N -1.362 113.247 114.554 0.093 0.000 2.804 41 T HA 0.455 4.804 4.350 -0.001 0.000 0.290 41 T C 1.213 175.943 174.700 0.051 0.000 1.099 41 T CA -0.537 61.604 62.100 0.068 0.000 1.011 41 T CB 1.155 70.070 68.868 0.077 0.000 1.291 41 T HN 0.382 nan 8.240 nan 0.000 0.523 42 S N -0.208 115.516 115.700 0.041 0.000 2.442 42 S HA -0.063 4.406 4.470 -0.001 0.000 0.236 42 S C 1.993 176.598 174.600 0.008 0.000 1.007 42 S CA 0.983 59.197 58.200 0.023 0.000 0.965 42 S CB -0.437 62.776 63.200 0.022 0.000 0.773 42 S HN 0.651 nan 8.310 nan 0.000 0.504 43 R N 1.521 122.032 120.500 0.018 0.000 2.120 43 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 43 R C 2.350 178.646 176.300 -0.008 0.000 1.123 43 R CA 1.530 57.633 56.100 0.006 0.000 0.975 43 R CB -0.334 29.976 30.300 0.017 0.000 0.866 43 R HN 0.506 nan 8.270 nan 0.000 0.446 44 S N -0.454 115.248 115.700 0.002 0.000 2.593 44 S HA 0.202 4.672 4.470 -0.001 0.000 0.217 44 S C 1.851 176.434 174.600 -0.028 0.000 0.966 44 S CA 0.223 58.417 58.200 -0.009 0.000 0.914 44 S CB 0.614 63.822 63.200 0.014 0.000 0.776 44 S HN 0.296 nan 8.310 nan 0.000 0.523 45 A N 2.971 125.767 122.820 -0.040 0.000 1.883 45 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 45 A C 2.488 179.988 177.584 -0.139 0.000 1.186 45 A CA 2.038 54.029 52.037 -0.077 0.000 0.624 45 A CB -1.483 17.469 19.000 -0.080 0.000 0.822 45 A HN 0.841 nan 8.150 nan 0.000 0.444 46 S N -0.125 115.489 115.700 -0.143 0.000 2.402 46 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 46 S C 1.613 176.125 174.600 -0.147 0.000 1.030 46 S CA 1.748 59.839 58.200 -0.181 0.000 1.003 46 S CB -0.575 62.545 63.200 -0.135 0.000 0.813 46 S HN 0.268 nan 8.310 nan 0.000 0.477 47 L N 1.595 122.762 121.223 -0.093 0.000 2.072 47 L HA 0.191 4.531 4.340 -0.001 0.000 0.205 47 L C 2.766 179.606 176.870 -0.050 0.000 1.079 47 L CA 1.483 56.286 54.840 -0.062 0.000 0.752 47 L CB -1.119 40.914 42.059 -0.043 0.000 0.906 47 L HN 0.264 nan 8.230 nan 0.000 0.436 48 R N 0.179 120.649 120.500 -0.050 0.000 2.091 48 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 48 R C 2.193 178.468 176.300 -0.043 0.000 1.136 48 R CA 1.581 57.665 56.100 -0.026 0.000 0.959 48 R CB -0.527 29.763 30.300 -0.016 0.000 0.856 48 R HN 0.446 nan 8.270 nan 0.000 0.437 49 Q N -0.178 119.535 119.800 -0.145 0.000 2.181 49 Q HA -0.139 4.201 4.340 -0.001 0.000 0.205 49 Q C 1.934 177.904 176.000 -0.051 0.000 0.980 49 Q CA 1.868 57.535 55.803 -0.227 0.000 0.862 49 Q CB -0.019 28.343 28.738 -0.627 0.000 0.905 49 Q HN 0.356 nan 8.270 nan 0.000 0.429 50 K N 0.441 120.817 120.400 -0.039 0.000 2.062 50 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 50 K C 1.899 178.561 176.600 0.103 0.000 1.051 50 K CA 0.797 57.106 56.287 0.037 0.000 0.941 50 K CB 0.072 32.573 32.500 0.002 0.000 0.719 50 K HN 0.050 nan 8.250 nan 0.000 0.440 51 K N 0.413 120.860 120.400 0.080 0.000 2.211 51 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 51 K C 1.666 178.398 176.600 0.220 0.000 1.047 51 K CA 0.900 57.248 56.287 0.102 0.000 0.935 51 K CB 0.144 32.685 32.500 0.070 0.000 0.728 51 K HN -0.024 nan 8.250 nan 0.000 0.452 52 V N 0.744 120.825 119.914 0.277 0.000 3.605 52 V HA -0.000 4.119 4.120 -0.001 0.000 0.284 52 V C -0.109 176.302 176.094 0.528 0.000 1.386 52 V CA 0.553 63.092 62.300 0.398 0.000 1.053 52 V CB 1.083 33.052 31.823 0.243 0.000 0.857 52 V HN 0.104 nan 8.190 nan 0.000 0.436 53 T N 3.354 118.208 114.554 0.499 0.000 2.853 53 T HA 0.596 4.945 4.350 -0.001 0.000 0.317 53 T C -0.681 174.283 174.700 0.439 0.000 1.059 53 T CA -0.165 62.220 62.100 0.476 0.000 0.954 53 T CB 0.050 69.254 68.868 0.560 0.000 0.994 53 T HN 0.337 nan 8.240 nan 0.000 0.479 54 F N -0.280 119.773 119.950 0.172 0.000 2.745 54 F HA 0.754 5.281 4.527 -0.000 0.000 0.316 54 F C -1.105 174.733 175.800 0.063 0.000 1.155 54 F CA -1.697 56.364 58.000 0.103 0.000 0.937 54 F CB 0.990 40.040 39.000 0.083 0.000 1.361 54 F HN 0.215 nan 8.300 nan 0.000 0.472 55 D N 0.669 121.196 120.400 0.212 0.000 2.225 55 D HA 0.437 5.077 4.640 -0.001 0.000 0.248 55 D C -0.990 175.399 176.300 0.148 0.000 1.096 55 D CA -0.192 53.855 54.000 0.078 0.000 0.863 55 D CB 0.935 41.786 40.800 0.086 0.000 1.156 55 D HN 0.547 nan 8.370 nan 0.000 0.450 56 R N 2.850 123.356 120.500 0.010 0.000 2.294 56 R HA 0.509 4.849 4.340 -0.001 0.000 0.319 56 R C -0.775 175.548 176.300 0.038 0.000 0.984 56 R CA -0.444 55.693 56.100 0.062 0.000 0.861 56 R CB 1.007 31.290 30.300 -0.029 0.000 1.104 56 R HN 0.433 nan 8.270 nan 0.000 0.451 57 L N 2.992 124.250 121.223 0.059 0.000 2.295 57 L HA 0.419 4.759 4.340 -0.001 0.000 0.281 57 L C -0.199 176.678 176.870 0.011 0.000 1.018 57 L CA -0.337 54.517 54.840 0.024 0.000 0.841 57 L CB 1.248 43.322 42.059 0.025 0.000 1.218 57 L HN 0.505 nan 8.230 nan 0.000 0.424 58 Q N 2.926 122.720 119.800 -0.010 0.000 2.337 58 Q HA 0.723 5.062 4.340 -0.001 0.000 0.266 58 Q C -1.761 174.217 176.000 -0.037 0.000 1.023 58 Q CA -0.615 55.175 55.803 -0.021 0.000 0.829 58 Q CB 2.892 31.605 28.738 -0.041 0.000 1.306 58 Q HN 0.415 nan 8.270 nan 0.000 0.449 59 V N 5.332 125.229 119.914 -0.029 0.000 2.612 59 V HA 0.389 4.508 4.120 -0.001 0.000 0.301 59 V C -0.780 175.306 176.094 -0.014 0.000 1.059 59 V CA -0.574 61.706 62.300 -0.034 0.000 0.886 59 V CB 1.887 33.693 31.823 -0.028 0.000 1.007 59 V HN 0.787 nan 8.190 nan 0.000 0.426 60 L N 5.061 126.238 121.223 -0.078 0.000 2.360 60 L HA 0.755 5.094 4.340 -0.001 0.000 0.271 60 L C -0.372 176.511 176.870 0.023 0.000 1.057 60 L CA -0.479 54.285 54.840 -0.127 0.000 0.803 60 L CB 1.770 43.613 42.059 -0.360 0.000 1.207 60 L HN 0.777 nan 8.230 nan 0.000 0.445 61 D N -1.375 119.105 120.400 0.134 0.000 2.732 61 D HA 0.180 4.820 4.640 -0.001 0.000 0.292 61 D C 0.096 176.459 176.300 0.104 0.000 1.135 61 D CA -0.609 53.459 54.000 0.112 0.000 1.071 61 D CB 0.536 41.408 40.800 0.120 0.000 1.457 61 D HN 0.316 nan 8.370 nan 0.000 0.547 62 D N -0.686 119.708 120.400 -0.010 0.000 2.133 62 D HA -0.214 4.426 4.640 -0.001 0.000 0.192 62 D C 1.731 178.010 176.300 -0.036 0.000 1.001 62 D CA 1.580 55.534 54.000 -0.076 0.000 0.844 62 D CB -0.377 40.299 40.800 -0.206 0.000 0.944 62 D HN 0.446 nan 8.370 nan 0.000 0.447 63 H N -0.713 118.432 119.070 0.125 0.000 2.353 63 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 63 H C 2.124 177.507 175.328 0.092 0.000 1.090 63 H CA 1.115 57.231 56.048 0.113 0.000 1.327 63 H CB -0.751 29.103 29.762 0.152 0.000 1.383 63 H HN 0.332 nan 8.280 nan 0.000 0.508 64 Y N 2.209 122.560 120.300 0.086 0.000 2.145 64 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 64 Y C 2.406 178.260 175.900 -0.075 0.000 1.145 64 Y CA 1.428 59.455 58.100 -0.121 0.000 1.148 64 Y CB 0.118 38.395 38.460 -0.306 0.000 0.981 64 Y HN -0.066 nan 8.280 nan 0.000 0.507 65 R N 0.431 120.995 120.500 0.106 0.000 2.115 65 R HA -0.104 4.236 4.340 -0.001 0.000 0.226 65 R C 1.549 177.823 176.300 -0.043 0.000 1.100 65 R CA 1.301 57.405 56.100 0.007 0.000 0.980 65 R CB -0.783 29.561 30.300 0.072 0.000 0.875 65 R HN 0.479 nan 8.270 nan 0.000 0.445 66 D N 0.472 120.867 120.400 -0.007 0.000 2.144 66 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 66 D C 2.008 178.289 176.300 -0.031 0.000 0.978 66 D CA 0.816 54.814 54.000 -0.003 0.000 0.833 66 D CB -0.094 40.728 40.800 0.038 0.000 0.961 66 D HN -0.033 nan 8.370 nan 0.000 0.470 67 V N 1.168 121.042 119.914 -0.067 0.000 2.358 67 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 67 V C 2.576 178.591 176.094 -0.133 0.000 1.047 67 V CA 0.844 63.087 62.300 -0.095 0.000 1.035 67 V CB -0.322 31.419 31.823 -0.137 0.000 0.658 67 V HN 0.221 nan 8.190 nan 0.000 0.452 68 L N -0.162 120.916 121.223 -0.242 0.000 2.042 68 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 68 L C 2.632 179.432 176.870 -0.116 0.000 1.076 68 L CA 2.091 56.792 54.840 -0.232 0.000 0.749 68 L CB -0.342 41.532 42.059 -0.309 0.000 0.893 68 L HN 0.326 nan 8.230 nan 0.000 0.432 69 K N 0.143 120.492 120.400 -0.085 0.000 2.034 69 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 69 K C 1.869 178.449 176.600 -0.033 0.000 1.051 69 K CA 2.169 58.428 56.287 -0.047 0.000 0.931 69 K CB -0.042 32.440 32.500 -0.030 0.000 0.715 69 K HN 0.380 nan 8.250 nan 0.000 0.446 70 E N -0.265 119.920 120.200 -0.024 0.000 2.110 70 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 70 E C 2.082 178.679 176.600 -0.005 0.000 0.988 70 E CA 1.574 57.973 56.400 -0.003 0.000 0.804 70 E CB -0.081 29.631 29.700 0.019 0.000 0.745 70 E HN 0.376 nan 8.360 nan 0.000 0.458 71 M N 0.526 120.117 119.600 -0.013 0.000 2.132 71 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 71 M C 2.118 178.388 176.300 -0.050 0.000 1.065 71 M CA 1.439 56.721 55.300 -0.030 0.000 1.122 71 M CB -0.145 32.435 32.600 -0.034 0.000 1.365 71 M HN -0.072 nan 8.290 nan 0.000 0.411 72 K N 0.485 120.855 120.400 -0.051 0.000 2.097 72 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 72 K C 2.152 178.733 176.600 -0.032 0.000 1.050 72 K CA 1.342 57.602 56.287 -0.045 0.000 0.938 72 K CB -0.287 32.186 32.500 -0.045 0.000 0.718 72 K HN 0.290 nan 8.250 nan 0.000 0.442 73 A N 1.915 124.719 122.820 -0.026 0.000 1.908 73 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 73 A C 1.887 179.459 177.584 -0.021 0.000 1.181 73 A CA 1.583 53.609 52.037 -0.018 0.000 0.627 73 A CB -0.259 18.733 19.000 -0.012 0.000 0.818 73 A HN 0.190 nan 8.150 nan 0.000 0.445 74 K N -0.603 119.781 120.400 -0.028 0.000 2.155 74 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 74 K C 2.229 178.803 176.600 -0.043 0.000 1.052 74 K CA 0.831 57.096 56.287 -0.035 0.000 0.948 74 K CB -0.234 32.239 32.500 -0.045 0.000 0.728 74 K HN 0.427 nan 8.250 nan 0.000 0.448 75 A N 1.018 123.811 122.820 -0.046 0.000 2.019 75 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 75 A C 2.049 179.619 177.584 -0.022 0.000 1.164 75 A CA 1.532 53.545 52.037 -0.039 0.000 0.644 75 A CB -0.386 18.593 19.000 -0.036 0.000 0.805 75 A HN 0.139 nan 8.150 nan 0.000 0.449 76 S N -0.566 115.123 115.700 -0.019 0.000 2.442 76 S HA -0.109 4.361 4.470 -0.001 0.000 0.236 76 S C 1.861 176.455 174.600 -0.010 0.000 1.007 76 S CA 1.492 59.685 58.200 -0.010 0.000 0.965 76 S CB -0.420 62.775 63.200 -0.009 0.000 0.773 76 S HN 0.686 nan 8.310 nan 0.000 0.504 77 T N 1.854 116.399 114.554 -0.016 0.000 2.881 77 T HA 0.009 4.359 4.350 -0.001 0.000 0.270 77 T C 0.713 175.404 174.700 -0.015 0.000 1.068 77 T CA 0.601 62.691 62.100 -0.015 0.000 1.131 77 T CB -0.050 68.804 68.868 -0.022 0.000 0.871 77 T HN 0.123 nan 8.240 nan 0.000 0.479 78 V N 1.862 121.766 119.914 -0.017 0.000 2.607 78 V HA 0.342 4.462 4.120 -0.001 0.000 0.289 78 V C 0.081 176.170 176.094 -0.007 0.000 1.053 78 V CA -0.651 61.638 62.300 -0.018 0.000 0.996 78 V CB 1.494 33.301 31.823 -0.027 0.000 0.995 78 V HN 0.126 nan 8.190 nan 0.000 0.476 79 K N 2.936 123.332 120.400 -0.006 0.000 2.376 79 K HA 0.778 5.098 4.320 -0.001 0.000 0.257 79 K C -0.893 175.708 176.600 0.002 0.000 0.939 79 K CA -0.467 55.821 56.287 0.001 0.000 0.809 79 K CB 1.720 34.222 32.500 0.003 0.000 1.121 79 K HN 0.851 nan 8.250 nan 0.000 0.425 80 A N 3.942 126.768 122.820 0.009 0.000 2.386 80 A HA 0.493 4.813 4.320 -0.001 0.000 0.311 80 A C -1.321 176.278 177.584 0.026 0.000 1.068 80 A CA -0.941 51.103 52.037 0.011 0.000 0.743 80 A CB 1.028 20.031 19.000 0.004 0.000 1.258 80 A HN 0.818 nan 8.150 nan 0.000 0.429 81 K N 1.619 122.038 120.400 0.031 0.000 2.118 81 K HA 0.699 5.018 4.320 -0.001 0.000 0.254 81 K C -1.039 175.589 176.600 0.048 0.000 0.961 81 K CA -0.795 55.514 56.287 0.036 0.000 0.876 81 K CB 1.157 33.673 32.500 0.028 0.000 1.077 81 K HN 0.334 nan 8.250 nan 0.000 0.440 82 L N 2.876 124.126 121.223 0.044 0.000 2.462 82 L HA 0.116 4.456 4.340 -0.001 0.000 0.272 82 L C -0.461 176.406 176.870 -0.006 0.000 1.166 82 L CA -0.179 54.682 54.840 0.035 0.000 0.880 82 L CB 0.155 42.232 42.059 0.031 0.000 1.142 82 L HN 0.604 nan 8.230 nan 0.000 0.473 83 L N 3.670 124.885 121.223 -0.013 0.000 2.416 83 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 83 L C 0.697 177.491 176.870 -0.127 0.000 1.161 83 L CA 0.496 55.307 54.840 -0.047 0.000 0.845 83 L CB 0.791 42.828 42.059 -0.035 0.000 1.119 83 L HN 0.839 nan 8.230 nan 0.000 0.464 84 S N 3.356 118.988 115.700 -0.115 0.000 2.579 84 S HA 0.083 4.553 4.470 -0.001 0.000 0.275 84 S C 1.437 175.935 174.600 -0.169 0.000 1.345 84 S CA -0.332 57.779 58.200 -0.148 0.000 1.031 84 S CB 0.215 63.351 63.200 -0.106 0.000 0.892 84 S HN 0.659 nan 8.310 nan 0.000 0.529 85 I N 0.989 121.437 120.570 -0.205 0.000 2.399 85 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 85 I C 2.025 178.059 176.117 -0.137 0.000 1.146 85 I CA 1.793 62.978 61.300 -0.191 0.000 1.412 85 I CB -0.194 37.686 38.000 -0.200 0.000 1.076 85 I HN 0.818 nan 8.210 nan 0.000 0.432 86 E N 0.885 121.014 120.200 -0.118 0.000 2.031 86 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 86 E C 2.065 178.606 176.600 -0.097 0.000 0.994 86 E CA 1.835 58.178 56.400 -0.096 0.000 0.800 86 E CB -0.171 29.482 29.700 -0.079 0.000 0.752 86 E HN 0.582 nan 8.360 nan 0.000 0.447 87 E N 0.297 120.435 120.200 -0.102 0.000 2.077 87 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 87 E C 2.057 178.570 176.600 -0.145 0.000 0.989 87 E CA 1.028 57.361 56.400 -0.111 0.000 0.800 87 E CB -0.196 29.444 29.700 -0.100 0.000 0.746 87 E HN 0.279 nan 8.360 nan 0.000 0.452 88 A N 0.789 123.523 122.820 -0.144 0.000 1.902 88 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 88 A C 2.428 179.937 177.584 -0.125 0.000 1.181 88 A CA 1.360 53.309 52.037 -0.148 0.000 0.623 88 A CB -0.966 17.962 19.000 -0.120 0.000 0.818 88 A HN 0.392 nan 8.150 nan 0.000 0.443 89 C N -0.203 119.034 119.300 -0.105 0.000 2.413 89 C HA -0.077 4.383 4.460 -0.001 0.000 0.276 89 C C 2.511 177.445 174.990 -0.094 0.000 1.248 89 C CA 1.259 60.224 59.018 -0.087 0.000 1.742 89 C CB -0.793 26.898 27.740 -0.082 0.000 2.017 89 C HN 0.489 nan 8.230 nan 0.000 0.481 90 K N 0.829 121.172 120.400 -0.095 0.000 2.439 90 K HA 0.110 4.429 4.320 -0.001 0.000 0.197 90 K C 1.485 178.044 176.600 -0.068 0.000 1.041 90 K CA 0.691 56.934 56.287 -0.074 0.000 0.970 90 K CB -0.400 32.065 32.500 -0.058 0.000 0.773 90 K HN 0.556 nan 8.250 nan 0.000 0.479 91 L N 0.913 122.057 121.223 -0.132 0.000 2.558 91 L HA 0.015 4.355 4.340 -0.001 0.000 0.225 91 L C 0.247 177.034 176.870 -0.139 0.000 1.128 91 L CA 0.224 54.954 54.840 -0.183 0.000 0.868 91 L CB -0.079 41.767 42.059 -0.354 0.000 1.006 91 L HN -0.081 nan 8.230 nan 0.000 0.454 92 T N 1.835 116.317 114.554 -0.119 0.000 2.794 92 T HA 0.221 4.571 4.350 -0.001 0.000 0.296 92 T C -2.328 172.245 174.700 -0.212 0.000 0.949 92 T CA -1.162 60.863 62.100 -0.125 0.000 1.101 92 T CB 1.090 69.902 68.868 -0.094 0.000 0.905 92 T HN -0.129 nan 8.240 nan 0.000 0.516 93 P HA 0.158 nan 4.420 nan 0.000 0.268 93 P C -1.928 175.111 177.300 -0.436 0.000 1.204 93 P CA -1.431 61.441 63.100 -0.380 0.000 0.768 93 P CB 0.224 31.836 31.700 -0.147 0.000 0.842 94 P HA -0.145 nan 4.420 nan 0.000 0.220 94 P C 0.626 177.611 177.300 -0.524 0.000 1.148 94 P CA 1.660 64.397 63.100 -0.605 0.000 0.803 94 P CB -0.080 31.151 31.700 -0.782 0.000 0.782 95 H N -2.168 116.800 119.070 -0.170 0.000 2.505 95 H HA 0.269 4.824 4.556 -0.001 0.000 0.286 95 H C 0.542 175.811 175.328 -0.099 0.000 1.072 95 H CA -0.268 55.716 56.048 -0.106 0.000 1.141 95 H CB -0.053 29.661 29.762 -0.079 0.000 1.550 95 H HN 0.053 nan 8.280 nan 0.000 0.547 96 S N 0.994 116.668 115.700 -0.044 0.000 2.566 96 S HA 0.268 4.738 4.470 -0.001 0.000 0.280 96 S C 0.660 175.232 174.600 -0.047 0.000 1.343 96 S CA -0.414 57.750 58.200 -0.061 0.000 1.036 96 S CB 0.390 63.545 63.200 -0.075 0.000 0.866 96 S HN 0.513 nan 8.310 nan 0.000 0.526 97 A N 3.922 126.695 122.820 -0.079 0.000 2.520 97 A HA 0.280 4.600 4.320 -0.001 0.000 0.245 97 A C 0.480 178.047 177.584 -0.027 0.000 1.072 97 A CA -0.220 51.784 52.037 -0.056 0.000 0.761 97 A CB -0.224 18.716 19.000 -0.100 0.000 1.004 97 A HN 0.846 nan 8.150 nan 0.000 0.499 98 K N 2.147 122.525 120.400 -0.036 0.000 2.230 98 K HA 0.351 4.670 4.320 -0.001 0.000 0.253 98 K C 0.364 176.878 176.600 -0.145 0.000 1.008 98 K CA -0.033 56.202 56.287 -0.086 0.000 0.910 98 K CB 0.406 32.855 32.500 -0.084 0.000 0.994 98 K HN 0.407 nan 8.250 nan 0.000 0.495 99 S N -0.003 115.496 115.700 -0.334 0.000 2.592 99 S HA 0.077 4.547 4.470 -0.001 0.000 0.271 99 S C 0.542 174.910 174.600 -0.386 0.000 1.326 99 S CA -0.660 57.285 58.200 -0.426 0.000 1.024 99 S CB 0.619 63.192 63.200 -1.045 0.000 0.921 99 S HN 0.675 nan 8.310 nan 0.000 0.527 100 K N 2.078 122.212 120.400 -0.443 0.000 2.365 100 K HA 0.006 4.326 4.320 -0.001 0.000 0.199 100 K C 0.093 176.254 176.600 -0.733 0.000 1.045 100 K CA 1.075 56.983 56.287 -0.632 0.000 0.962 100 K CB -0.096 31.870 32.500 -0.889 0.000 0.759 100 K HN 0.608 nan 8.250 nan 0.000 0.469 101 F N 0.273 120.043 119.950 -0.301 0.000 2.730 101 F HA 0.268 4.795 4.527 -0.001 0.000 0.295 101 F C 0.932 176.639 175.800 -0.155 0.000 1.143 101 F CA -0.344 57.512 58.000 -0.241 0.000 1.367 101 F CB 0.887 39.663 39.000 -0.374 0.000 0.970 101 F HN 0.055 nan 8.300 nan 0.000 0.514 102 G N 0.614 109.361 108.800 -0.089 0.000 2.164 102 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.212 102 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.212 102 G C -0.496 174.482 174.900 0.129 0.000 1.031 102 G CA -0.052 45.060 45.100 0.020 0.000 0.730 102 G HN 0.548 nan 8.290 nan 0.000 0.501 103 Y N -2.771 117.521 120.300 -0.013 0.000 2.656 103 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 103 Y C 0.335 176.232 175.900 -0.004 0.000 1.179 103 Y CA -1.048 57.048 58.100 -0.007 0.000 1.050 103 Y CB 0.527 38.986 38.460 -0.001 0.000 1.308 103 Y HN 0.765 nan 8.280 nan 0.000 0.456 104 G N -0.275 108.624 108.800 0.164 0.000 3.140 104 G HA2 0.555 4.514 3.960 -0.001 0.000 0.271 104 G HA3 0.555 4.514 3.960 -0.001 0.000 0.271 104 G C 0.129 175.100 174.900 0.118 0.000 1.370 104 G CA -0.751 44.385 45.100 0.060 0.000 1.014 104 G HN 1.204 nan 8.290 nan 0.000 0.541 105 A N -0.354 122.485 122.820 0.032 0.000 1.933 105 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 105 A C 2.190 179.750 177.584 -0.039 0.000 1.175 105 A CA 1.968 54.000 52.037 -0.008 0.000 0.628 105 A CB -0.458 18.495 19.000 -0.078 0.000 0.814 105 A HN 0.601 nan 8.150 nan 0.000 0.444 106 K N -0.091 120.281 120.400 -0.047 0.000 2.044 106 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 106 K C 1.502 178.087 176.600 -0.026 0.000 1.049 106 K CA 1.567 57.820 56.287 -0.057 0.000 0.927 106 K CB -0.377 32.097 32.500 -0.044 0.000 0.713 106 K HN 0.461 nan 8.250 nan 0.000 0.443 107 D N 0.632 121.044 120.400 0.021 0.000 2.149 107 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 107 D C 2.034 178.323 176.300 -0.018 0.000 0.990 107 D CA 0.991 55.002 54.000 0.018 0.000 0.839 107 D CB -0.202 40.645 40.800 0.079 0.000 0.948 107 D HN -0.012 nan 8.370 nan 0.000 0.460 108 V N 1.517 121.438 119.914 0.013 0.000 2.307 108 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 108 V C 2.367 178.428 176.094 -0.054 0.000 1.045 108 V CA 1.533 63.821 62.300 -0.020 0.000 1.024 108 V CB -0.377 31.472 31.823 0.043 0.000 0.651 108 V HN 0.158 nan 8.190 nan 0.000 0.449 109 R N 0.561 121.021 120.500 -0.067 0.000 2.237 109 R HA -0.056 4.284 4.340 -0.001 0.000 0.219 109 R C 1.532 177.789 176.300 -0.071 0.000 1.080 109 R CA 1.097 57.145 56.100 -0.086 0.000 0.995 109 R CB -0.387 29.838 30.300 -0.125 0.000 0.875 109 R HN 0.457 nan 8.270 nan 0.000 0.462 110 N N 0.801 119.465 118.700 -0.061 0.000 2.398 110 N HA 0.117 4.856 4.740 -0.001 0.000 0.188 110 N C 0.304 175.781 175.510 -0.055 0.000 1.122 110 N CA 0.183 53.202 53.050 -0.052 0.000 0.866 110 N CB 0.186 38.647 38.487 -0.042 0.000 0.970 110 N HN 0.105 nan 8.380 nan 0.000 0.462 111 L N 0.092 121.276 121.223 -0.066 0.000 4.001 111 L HA -0.250 4.089 4.340 -0.001 0.000 0.413 111 L C 0.219 177.043 176.870 -0.077 0.000 1.185 111 L CA 0.062 54.857 54.840 -0.075 0.000 0.963 111 L CB -2.610 39.409 42.059 -0.067 0.000 1.976 111 L HN 0.147 nan 8.230 nan 0.000 0.939 112 S N -0.287 115.368 115.700 -0.074 0.000 2.573 112 S HA 0.020 4.489 4.470 -0.001 0.000 0.297 112 S C 1.491 176.037 174.600 -0.090 0.000 1.280 112 S CA 0.653 58.812 58.200 -0.068 0.000 1.061 112 S CB 1.584 64.753 63.200 -0.053 0.000 0.812 112 S HN 0.415 nan 8.310 nan 0.000 0.500 113 S N 3.610 119.270 115.700 -0.066 0.000 2.387 113 S HA -0.220 4.250 4.470 -0.001 0.000 0.230 113 S C 1.983 176.534 174.600 -0.082 0.000 1.035 113 S CA 1.912 60.074 58.200 -0.064 0.000 1.014 113 S CB -0.526 62.650 63.200 -0.039 0.000 0.836 113 S HN 0.879 nan 8.310 nan 0.000 0.466 114 R N 0.989 121.439 120.500 -0.083 0.000 2.066 114 R HA 0.126 4.466 4.340 -0.001 0.000 0.232 114 R C 2.386 178.535 176.300 -0.253 0.000 1.131 114 R CA 1.694 57.740 56.100 -0.089 0.000 0.955 114 R CB -1.084 29.204 30.300 -0.020 0.000 0.851 114 R HN 0.394 nan 8.270 nan 0.000 0.432 115 A N 0.461 123.009 122.820 -0.454 0.000 1.851 115 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 115 A C 2.345 179.650 177.584 -0.465 0.000 1.195 115 A CA 2.195 53.671 52.037 -0.934 0.000 0.622 115 A CB -1.295 17.279 19.000 -0.710 0.000 0.831 115 A HN 0.379 nan 8.150 nan 0.000 0.444 116 V N -1.163 118.598 119.914 -0.255 0.000 2.407 116 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 116 V C 1.784 177.810 176.094 -0.113 0.000 1.055 116 V CA 2.582 64.788 62.300 -0.157 0.000 1.049 116 V CB -1.150 30.600 31.823 -0.121 0.000 0.662 116 V HN 0.472 nan 8.190 nan 0.000 0.455 117 N N -0.044 118.600 118.700 -0.094 0.000 2.270 117 N HA -0.135 4.605 4.740 -0.001 0.000 0.181 117 N C 1.870 177.366 175.510 -0.023 0.000 1.016 117 N CA 1.756 54.777 53.050 -0.049 0.000 0.870 117 N CB -0.753 37.717 38.487 -0.029 0.000 0.979 117 N HN 0.822 nan 8.380 nan 0.000 0.431 118 H N 0.824 119.825 119.070 -0.115 0.000 2.326 118 H HA 0.059 4.615 4.556 -0.001 0.000 0.301 118 H C 1.985 177.290 175.328 -0.038 0.000 1.081 118 H CA 1.053 57.061 56.048 -0.066 0.000 1.334 118 H CB -0.034 29.733 29.762 0.009 0.000 1.385 118 H HN 0.089 nan 8.280 nan 0.000 0.504 119 I N 0.826 121.350 120.570 -0.077 0.000 2.163 119 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 119 I C 2.984 179.063 176.117 -0.065 0.000 1.085 119 I CA 1.199 62.457 61.300 -0.069 0.000 1.347 119 I CB -0.278 37.711 38.000 -0.017 0.000 1.044 119 I HN 0.218 nan 8.210 nan 0.000 0.408 120 R N 0.561 121.021 120.500 -0.066 0.000 2.096 120 R HA -0.211 4.128 4.340 -0.001 0.000 0.240 120 R C 2.590 178.903 176.300 0.022 0.000 1.139 120 R CA 2.105 58.193 56.100 -0.020 0.000 0.952 120 R CB -0.660 29.616 30.300 -0.041 0.000 0.854 120 R HN 0.533 nan 8.270 nan 0.000 0.436 121 S N 0.265 115.922 115.700 -0.072 0.000 2.383 121 S HA -0.084 4.386 4.470 -0.001 0.000 0.227 121 S C 2.172 176.702 174.600 -0.118 0.000 1.026 121 S CA 1.260 59.404 58.200 -0.093 0.000 0.981 121 S CB -0.470 62.650 63.200 -0.132 0.000 0.818 121 S HN 0.080 nan 8.310 nan 0.000 0.472 122 V N 1.022 120.813 119.914 -0.205 0.000 2.343 122 V HA -0.148 3.972 4.120 -0.001 0.000 0.247 122 V C 2.240 178.330 176.094 -0.007 0.000 1.051 122 V CA 1.894 64.099 62.300 -0.159 0.000 1.036 122 V CB -1.091 30.613 31.823 -0.198 0.000 0.654 122 V HN 0.706 nan 8.190 nan 0.000 0.451 123 W N 1.124 122.350 121.300 -0.124 0.000 2.317 123 W HA -0.200 4.459 4.660 -0.001 0.000 0.318 123 W C 2.453 178.928 176.519 -0.073 0.000 1.227 123 W CA 2.130 59.426 57.345 -0.081 0.000 1.269 123 W CB -0.140 29.279 29.460 -0.068 0.000 1.155 123 W HN 0.306 nan 8.180 nan 0.000 0.484 124 E N 0.422 120.678 120.200 0.093 0.000 2.070 124 E HA -0.283 4.066 4.350 -0.001 0.000 0.197 124 E C 1.513 178.046 176.600 -0.113 0.000 1.004 124 E CA 2.197 58.588 56.400 -0.015 0.000 0.805 124 E CB -1.016 28.696 29.700 0.020 0.000 0.744 124 E HN 0.440 nan 8.360 nan 0.000 0.451 125 D N 0.014 120.352 120.400 -0.103 0.000 2.117 125 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 125 D C 1.917 178.123 176.300 -0.156 0.000 0.987 125 D CA 0.536 54.468 54.000 -0.112 0.000 0.829 125 D CB -0.015 40.725 40.800 -0.099 0.000 0.961 125 D HN -0.020 nan 8.370 nan 0.000 0.460 126 L N 0.303 121.395 121.223 -0.218 0.000 2.083 126 L HA -0.058 4.282 4.340 -0.001 0.000 0.209 126 L C 2.216 178.893 176.870 -0.323 0.000 1.083 126 L CA 1.298 55.968 54.840 -0.282 0.000 0.752 126 L CB -0.683 41.142 42.059 -0.391 0.000 0.899 126 L HN 0.281 nan 8.230 nan 0.000 0.433 127 L N -1.218 119.775 121.223 -0.383 0.000 2.201 127 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 127 L C 1.952 178.714 176.870 -0.179 0.000 1.105 127 L CA 0.784 55.437 54.840 -0.313 0.000 0.775 127 L CB -0.363 41.513 42.059 -0.305 0.000 0.913 127 L HN 0.251 nan 8.230 nan 0.000 0.440 128 E N -1.148 118.965 120.200 -0.145 0.000 2.476 128 E HA 0.077 4.426 4.350 -0.001 0.000 0.199 128 E C -0.216 176.335 176.600 -0.082 0.000 1.021 128 E CA 0.260 56.603 56.400 -0.095 0.000 0.907 128 E CB 0.436 30.091 29.700 -0.074 0.000 0.974 128 E HN 0.192 nan 8.360 nan 0.000 0.489 129 D N 0.208 120.552 120.400 -0.095 0.000 2.575 129 D HA 0.072 4.712 4.640 -0.001 0.000 0.250 129 D C 0.013 176.263 176.300 -0.084 0.000 1.279 129 D CA -0.241 53.713 54.000 -0.075 0.000 0.925 129 D CB 1.231 41.991 40.800 -0.067 0.000 1.261 129 D HN -0.089 nan 8.370 nan 0.000 0.567 130 T N 0.520 115.033 114.554 -0.068 0.000 3.174 130 T HA 0.200 4.550 4.350 -0.001 0.000 0.269 130 T C 0.607 175.278 174.700 -0.048 0.000 1.017 130 T CA -0.025 62.035 62.100 -0.067 0.000 0.899 130 T CB -0.008 68.824 68.868 -0.061 0.000 1.077 130 T HN 0.519 nan 8.240 nan 0.000 0.552 131 E N -0.192 119.984 120.200 -0.040 0.000 2.505 131 E HA 0.137 4.487 4.350 -0.001 0.000 0.212 131 E C -0.180 176.411 176.600 -0.016 0.000 0.825 131 E CA -0.278 56.107 56.400 -0.025 0.000 1.333 131 E CB -0.159 29.528 29.700 -0.020 0.000 1.319 131 E HN 0.233 nan 8.360 nan 0.000 0.658 132 T N 5.006 119.548 114.554 -0.020 0.000 2.784 132 T HA 0.159 4.508 4.350 -0.001 0.000 0.291 132 T C -2.460 172.239 174.700 -0.002 0.000 0.942 132 T CA -0.907 61.189 62.100 -0.007 0.000 1.161 132 T CB 0.597 69.459 68.868 -0.009 0.000 0.885 132 T HN -0.002 nan 8.240 nan 0.000 0.534 133 P HA 0.114 nan 4.420 nan 0.000 0.264 133 P C -0.292 177.014 177.300 0.010 0.000 1.183 133 P CA 0.034 63.152 63.100 0.030 0.000 0.763 133 P CB 0.299 32.058 31.700 0.097 0.000 0.807 134 I N 2.401 122.962 120.570 -0.016 0.000 2.353 134 I HA 0.158 4.328 4.170 -0.001 0.000 0.293 134 I C 0.840 176.952 176.117 -0.009 0.000 0.992 134 I CA -0.487 60.809 61.300 -0.008 0.000 1.268 134 I CB 0.889 38.873 38.000 -0.026 0.000 1.387 134 I HN 0.306 nan 8.210 nan 0.000 0.478 135 D N 4.506 124.915 120.400 0.016 0.000 2.424 135 D HA 0.157 4.797 4.640 -0.001 0.000 0.244 135 D C -0.284 175.995 176.300 -0.034 0.000 1.134 135 D CA 0.209 54.208 54.000 -0.002 0.000 0.881 135 D CB 0.782 41.594 40.800 0.021 0.000 1.191 135 D HN 0.600 nan 8.370 nan 0.000 0.445 136 T N 0.003 114.508 114.554 -0.081 0.000 2.887 136 T HA 0.570 4.920 4.350 -0.001 0.000 0.288 136 T C -0.119 174.443 174.700 -0.230 0.000 1.021 136 T CA -0.980 61.032 62.100 -0.147 0.000 1.000 136 T CB 1.605 70.406 68.868 -0.112 0.000 1.034 136 T HN 0.227 nan 8.240 nan 0.000 0.467 137 T N 2.730 116.997 114.554 -0.479 0.000 2.909 137 T HA 0.586 4.935 4.350 -0.001 0.000 0.286 137 T C -0.288 174.141 174.700 -0.453 0.000 1.002 137 T CA -0.643 61.140 62.100 -0.529 0.000 1.074 137 T CB 0.705 69.108 68.868 -0.775 0.000 0.984 137 T HN 0.746 nan 8.240 nan 0.000 0.495 138 I N 3.213 123.682 120.570 -0.168 0.000 2.465 138 I HA 0.544 4.713 4.170 -0.001 0.000 0.291 138 I C -1.248 174.908 176.117 0.064 0.000 1.014 138 I CA -0.931 60.366 61.300 -0.005 0.000 1.093 138 I CB 1.003 39.048 38.000 0.075 0.000 1.267 138 I HN 0.414 nan 8.210 nan 0.000 0.431 139 M N 6.190 125.875 119.600 0.142 0.000 2.572 139 M HA 0.485 4.965 4.480 -0.001 0.000 0.299 139 M C -0.432 175.937 176.300 0.115 0.000 1.205 139 M CA -0.597 54.789 55.300 0.143 0.000 0.876 139 M CB 1.827 34.556 32.600 0.216 0.000 1.728 139 M HN 0.628 nan 8.290 nan 0.000 0.458 140 A N 2.312 125.179 122.820 0.079 0.000 2.454 140 A HA 0.321 4.640 4.320 -0.001 0.000 0.260 140 A C 0.101 177.729 177.584 0.072 0.000 1.106 140 A CA -0.167 51.909 52.037 0.065 0.000 0.780 140 A CB 0.136 19.162 19.000 0.044 0.000 1.044 140 A HN 0.781 nan 8.150 nan 0.000 0.498 141 K N 1.707 122.152 120.400 0.075 0.000 2.218 141 K HA 0.308 4.628 4.320 -0.001 0.000 0.276 141 K C -0.106 176.514 176.600 0.034 0.000 1.022 141 K CA -0.029 56.294 56.287 0.060 0.000 0.946 141 K CB 0.605 33.150 32.500 0.074 0.000 1.000 141 K HN 0.597 nan 8.250 nan 0.000 0.468 142 S N 3.574 119.269 115.700 -0.009 0.000 2.461 142 S HA 0.230 4.700 4.470 -0.001 0.000 0.322 142 S C -1.409 173.094 174.600 -0.163 0.000 1.063 142 S CA -0.668 57.492 58.200 -0.066 0.000 1.120 142 S CB 0.268 63.429 63.200 -0.065 0.000 0.968 142 S HN 0.598 nan 8.310 nan 0.000 0.467 143 E N 2.453 122.529 120.200 -0.207 0.000 2.293 143 E HA 0.472 4.821 4.350 -0.001 0.000 0.270 143 E C -0.732 175.464 176.600 -0.673 0.000 0.879 143 E CA -1.161 54.987 56.400 -0.420 0.000 0.756 143 E CB 2.054 31.533 29.700 -0.368 0.000 1.208 143 E HN 0.487 nan 8.360 nan 0.000 0.428 144 V N 0.074 119.467 119.914 -0.867 0.000 2.644 144 V HA 0.696 4.815 4.120 -0.001 0.000 0.295 144 V C -0.939 174.505 176.094 -1.082 0.000 1.053 144 V CA -0.115 61.660 62.300 -0.874 0.000 0.987 144 V CB 0.195 31.585 31.823 -0.722 0.000 1.006 144 V HN 0.624 nan 8.190 nan 0.000 0.472 145 F N 2.519 122.097 119.950 -0.620 0.000 2.692 145 F HA 0.692 5.219 4.527 0.000 0.000 0.320 145 F C 0.074 175.669 175.800 -0.341 0.000 1.123 145 F CA -0.677 57.040 58.000 -0.472 0.000 0.961 145 F CB 1.583 40.279 39.000 -0.507 0.000 1.383 145 F HN 0.859 nan 8.300 nan 0.000 0.483 146 C N 2.573 121.951 119.300 0.131 0.000 2.358 146 C HA 0.770 5.229 4.460 -0.001 0.000 0.342 146 C C 0.009 175.182 174.990 0.305 0.000 1.234 146 C CA -0.751 58.375 59.018 0.180 0.000 1.969 146 C CB 0.061 27.870 27.740 0.115 0.000 2.346 146 C HN 0.680 nan 8.230 nan 0.000 0.525 147 V N 5.590 125.710 119.914 0.344 0.000 2.720 147 V HA 0.146 4.266 4.120 -0.001 0.000 0.307 147 V C 0.474 176.652 176.094 0.139 0.000 1.071 147 V CA 0.101 62.558 62.300 0.262 0.000 1.199 147 V CB -0.196 31.711 31.823 0.140 0.000 0.900 147 V HN 1.029 nan 8.190 nan 0.000 0.494 148 Q N 5.102 124.954 119.800 0.087 0.000 2.395 148 Q HA 0.245 4.585 4.340 -0.001 0.000 0.271 148 Q C -1.559 174.454 176.000 0.021 0.000 1.026 148 Q CA -0.879 54.946 55.803 0.036 0.000 0.900 148 Q CB 0.105 28.843 28.738 0.001 0.000 1.266 148 Q HN 0.663 nan 8.270 nan 0.000 0.430 149 P HA -0.251 nan 4.420 nan 0.000 0.202 149 P C -0.196 177.103 177.300 -0.001 0.000 1.149 149 P CA 1.476 64.581 63.100 0.007 0.000 0.931 149 P CB -0.255 31.447 31.700 0.003 0.000 0.762 155 K N 3.941 124.328 120.400 -0.022 0.000 2.205 155 K HA 0.389 4.709 4.320 -0.001 0.000 0.279 155 K C -2.261 174.368 176.600 0.048 0.000 1.027 155 K CA -1.721 54.549 56.287 -0.028 0.000 0.932 155 K CB 1.015 33.387 32.500 -0.213 0.000 1.032 155 K HN 0.306 nan 8.250 nan 0.000 0.466 156 P HA 0.079 nan 4.420 nan 0.000 0.278 156 P C -0.965 176.377 177.300 0.070 0.000 1.238 156 P CA -0.482 62.638 63.100 0.032 0.000 0.794 156 P CB 0.891 32.594 31.700 0.004 0.000 0.955 157 A N 3.353 126.220 122.820 0.079 0.000 2.520 157 A HA 0.097 4.416 4.320 -0.001 0.000 0.235 157 A C 0.520 178.153 177.584 0.082 0.000 1.065 157 A CA 0.206 52.300 52.037 0.095 0.000 0.764 157 A CB -0.263 18.781 19.000 0.073 0.000 1.002 157 A HN 0.507 nan 8.150 nan 0.000 0.502 158 R N 0.009 120.571 120.500 0.105 0.000 2.528 158 R HA 0.527 4.867 4.340 -0.001 0.000 0.271 158 R C -0.790 175.569 176.300 0.098 0.000 1.056 158 R CA -0.344 55.819 56.100 0.104 0.000 1.117 158 R CB 0.643 31.019 30.300 0.128 0.000 1.085 158 R HN 0.673 nan 8.270 nan 0.000 0.530 159 L N 3.548 124.835 121.223 0.106 0.000 2.265 159 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 159 L C -0.363 176.601 176.870 0.157 0.000 1.033 159 L CA -0.740 54.169 54.840 0.114 0.000 0.814 159 L CB 1.183 43.297 42.059 0.092 0.000 1.203 159 L HN 0.457 nan 8.230 nan 0.000 0.423 160 I N 4.313 124.988 120.570 0.175 0.000 2.396 160 I HA 0.422 4.591 4.170 -0.001 0.000 0.292 160 I C -0.506 175.784 176.117 0.287 0.000 0.999 160 I CA -0.077 61.362 61.300 0.233 0.000 1.310 160 I CB 1.542 39.676 38.000 0.223 0.000 1.404 160 I HN 0.232 nan 8.210 nan 0.000 0.496 161 V N 8.988 129.078 119.914 0.294 0.000 2.525 161 V HA 0.584 4.703 4.120 -0.001 0.000 0.299 161 V C -0.893 175.360 176.094 0.265 0.000 1.034 161 V CA -0.473 61.945 62.300 0.196 0.000 0.863 161 V CB 1.262 33.176 31.823 0.152 0.000 0.999 161 V HN 0.614 nan 8.190 nan 0.000 0.423 162 F N 4.946 124.944 119.950 0.081 0.000 2.641 162 F HA 0.941 5.467 4.527 -0.001 0.000 0.308 162 F C -3.151 172.693 175.800 0.072 0.000 1.105 162 F CA -2.400 55.648 58.000 0.080 0.000 0.964 162 F CB 1.773 40.816 39.000 0.072 0.000 1.294 162 F HN 0.301 nan 8.300 nan 0.000 0.442 163 P HA 0.214 nan 4.420 nan 0.000 0.280 163 P C -1.030 176.411 177.300 0.235 0.000 1.272 163 P CA -0.176 63.003 63.100 0.131 0.000 0.819 163 P CB 1.216 32.995 31.700 0.132 0.000 1.122 164 D N -0.452 120.060 120.400 0.187 0.000 2.419 164 D HA -0.095 4.545 4.640 -0.001 0.000 0.236 164 D C 1.354 177.798 176.300 0.239 0.000 1.165 164 D CA -0.190 53.944 54.000 0.224 0.000 0.882 164 D CB 0.321 41.300 40.800 0.300 0.000 1.201 164 D HN 0.130 nan 8.370 nan 0.000 0.443 165 L N 3.375 124.714 121.223 0.193 0.000 2.051 165 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 165 L C 2.035 179.061 176.870 0.261 0.000 1.076 165 L CA 2.667 57.613 54.840 0.177 0.000 0.758 165 L CB -1.216 40.895 42.059 0.085 0.000 0.890 165 L HN 0.645 nan 8.230 nan 0.000 0.433 166 G N -1.191 107.839 108.800 0.383 0.000 2.422 166 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 166 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 166 G C 1.535 176.583 174.900 0.246 0.000 1.146 166 G CA 1.072 46.433 45.100 0.434 0.000 0.769 166 G HN 0.375 nan 8.290 nan 0.000 0.547 167 V N 0.788 120.835 119.914 0.223 0.000 2.427 167 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 167 V C 2.917 179.106 176.094 0.159 0.000 1.051 167 V CA 1.858 64.252 62.300 0.158 0.000 1.048 167 V CB -0.439 31.463 31.823 0.132 0.000 0.666 167 V HN 0.346 nan 8.190 nan 0.000 0.456 168 R N -0.237 120.365 120.500 0.170 0.000 2.096 168 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 168 R C 2.194 178.569 176.300 0.124 0.000 1.127 168 R CA 1.382 57.573 56.100 0.151 0.000 0.968 168 R CB -0.608 29.775 30.300 0.138 0.000 0.861 168 R HN 0.432 nan 8.270 nan 0.000 0.440 169 V N 0.386 120.371 119.914 0.119 0.000 2.427 169 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 169 V C 2.451 178.595 176.094 0.083 0.000 1.051 169 V CA 1.411 63.755 62.300 0.073 0.000 1.048 169 V CB -0.447 31.413 31.823 0.063 0.000 0.666 169 V HN 0.437 nan 8.190 nan 0.000 0.456 170 C N -0.170 119.217 119.300 0.144 0.000 2.440 170 C HA -0.116 4.343 4.460 -0.001 0.000 0.278 170 C C 2.675 177.825 174.990 0.266 0.000 1.295 170 C CA 0.753 59.919 59.018 0.246 0.000 1.738 170 C CB -0.885 27.047 27.740 0.320 0.000 1.987 170 C HN 0.614 nan 8.230 nan 0.000 0.492 171 E N 0.885 121.205 120.200 0.199 0.000 2.058 171 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 171 E C 2.144 178.857 176.600 0.189 0.000 0.997 171 E CA 1.343 57.866 56.400 0.205 0.000 0.801 171 E CB -0.140 29.688 29.700 0.213 0.000 0.746 171 E HN 0.629 nan 8.360 nan 0.000 0.450 172 K N 0.306 120.791 120.400 0.143 0.000 2.032 172 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 172 K C 2.213 178.879 176.600 0.111 0.000 1.048 172 K CA 1.532 57.892 56.287 0.121 0.000 0.927 172 K CB -0.154 32.350 32.500 0.006 0.000 0.712 172 K HN 0.105 nan 8.250 nan 0.000 0.441 173 M N 0.304 119.935 119.600 0.051 0.000 2.082 173 M HA -0.219 4.260 4.480 -0.001 0.000 0.258 173 M C 2.439 178.800 176.300 0.103 0.000 1.069 173 M CA 1.916 57.200 55.300 -0.027 0.000 1.102 173 M CB -0.386 32.044 32.600 -0.284 0.000 1.336 173 M HN 0.267 nan 8.290 nan 0.000 0.404 174 A N -0.652 122.323 122.820 0.259 0.000 1.929 174 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 174 A C 1.859 179.535 177.584 0.154 0.000 1.176 174 A CA 1.280 53.491 52.037 0.291 0.000 0.628 174 A CB -0.243 18.948 19.000 0.319 0.000 0.816 174 A HN 0.516 nan 8.150 nan 0.000 0.444 175 L N -3.236 118.068 121.223 0.136 0.000 3.039 175 L HA 0.191 4.530 4.340 -0.001 0.000 0.269 175 L C 1.795 178.709 176.870 0.073 0.000 1.169 175 L CA -0.013 54.857 54.840 0.050 0.000 0.986 175 L CB 0.142 42.205 42.059 0.005 0.000 1.377 175 L HN 0.439 nan 8.230 nan 0.000 0.575 176 Y N 1.453 121.773 120.300 0.033 0.000 2.145 176 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 176 Y C 2.239 178.175 175.900 0.061 0.000 1.145 176 Y CA 2.290 60.427 58.100 0.063 0.000 1.148 176 Y CB 0.093 38.583 38.460 0.049 0.000 0.981 176 Y HN 0.227 nan 8.280 nan 0.000 0.507 177 D N -0.591 119.840 120.400 0.051 0.000 2.084 177 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 177 D C 2.308 178.545 176.300 -0.105 0.000 0.990 177 D CA 1.763 55.736 54.000 -0.045 0.000 0.826 177 D CB -0.419 40.408 40.800 0.045 0.000 0.971 177 D HN 0.232 nan 8.370 nan 0.000 0.453 178 V N 0.160 120.027 119.914 -0.079 0.000 2.231 178 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 178 V C 2.688 178.681 176.094 -0.167 0.000 1.058 178 V CA 1.668 63.900 62.300 -0.113 0.000 1.022 178 V CB -0.659 31.075 31.823 -0.150 0.000 0.640 178 V HN 0.144 nan 8.190 nan 0.000 0.445 179 V N -0.361 119.432 119.914 -0.201 0.000 2.759 179 V HA -0.177 3.943 4.120 -0.001 0.000 0.256 179 V C 2.362 178.298 176.094 -0.264 0.000 1.080 179 V CA 2.134 64.301 62.300 -0.223 0.000 1.101 179 V CB -0.007 31.710 31.823 -0.176 0.000 0.698 179 V HN 0.599 nan 8.190 nan 0.000 0.477 180 S N -1.644 113.892 115.700 -0.274 0.000 2.458 180 S HA -0.066 4.404 4.470 -0.001 0.000 0.223 180 S C 1.902 176.405 174.600 -0.162 0.000 1.019 180 S CA 1.276 59.333 58.200 -0.238 0.000 0.937 180 S CB 0.218 63.243 63.200 -0.291 0.000 0.788 180 S HN 0.624 nan 8.310 nan 0.000 0.511 181 T N 1.449 115.906 114.554 -0.161 0.000 3.056 181 T HA 0.254 4.603 4.350 -0.001 0.000 0.243 181 T C 1.592 176.200 174.700 -0.154 0.000 0.995 181 T CA -0.035 61.991 62.100 -0.123 0.000 1.091 181 T CB -0.116 68.700 68.868 -0.086 0.000 0.990 181 T HN 0.131 nan 8.240 nan 0.000 0.464 182 L N 2.576 123.700 121.223 -0.164 0.000 1.976 182 L HA 0.038 4.378 4.340 -0.001 0.000 0.209 182 L C -1.110 175.600 176.870 -0.267 0.000 1.071 182 L CA 2.146 56.891 54.840 -0.159 0.000 0.746 182 L CB -1.160 40.848 42.059 -0.086 0.000 0.890 182 L HN 0.091 nan 8.230 nan 0.000 0.432 183 P HA -0.249 nan 4.420 nan 0.000 0.216 183 P C 1.400 178.265 177.300 -0.725 0.000 1.153 183 P CA 1.734 64.412 63.100 -0.704 0.000 0.858 183 P CB -0.109 30.854 31.700 -1.227 0.000 0.789 184 Q N 0.512 119.949 119.800 -0.605 0.000 2.030 184 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 184 Q C 2.052 177.932 176.000 -0.200 0.000 0.986 184 Q CA 2.529 58.166 55.803 -0.277 0.000 0.843 184 Q CB -1.419 27.248 28.738 -0.117 0.000 0.904 184 Q HN 0.119 nan 8.270 nan 0.000 0.420 185 A N -0.144 122.568 122.820 -0.180 0.000 1.908 185 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 185 A C 2.333 179.830 177.584 -0.145 0.000 1.181 185 A CA 1.820 53.781 52.037 -0.127 0.000 0.627 185 A CB -0.876 18.064 19.000 -0.100 0.000 0.818 185 A HN 0.316 nan 8.150 nan 0.000 0.445 186 V N -0.884 118.906 119.914 -0.206 0.000 2.453 186 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 186 V C 2.292 178.196 176.094 -0.317 0.000 1.048 186 V CA 2.127 64.291 62.300 -0.226 0.000 1.049 186 V CB -0.486 31.190 31.823 -0.246 0.000 0.672 186 V HN 0.594 nan 8.190 nan 0.000 0.457 187 M N -1.201 118.156 119.600 -0.405 0.000 2.333 187 M HA 0.394 4.873 4.480 -0.001 0.000 0.257 187 M C 1.437 177.627 176.300 -0.183 0.000 1.078 187 M CA 0.683 55.672 55.300 -0.518 0.000 1.005 187 M CB 0.604 32.770 32.600 -0.724 0.000 1.444 187 M HN 0.394 nan 8.290 nan 0.000 0.496 188 G N 1.720 110.446 108.800 -0.123 0.000 2.634 188 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.309 188 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.309 188 G C 0.880 175.764 174.900 -0.027 0.000 1.265 188 G CA 0.944 46.019 45.100 -0.042 0.000 0.998 188 G HN 0.558 nan 8.290 nan 0.000 0.551 189 S N -0.625 115.096 115.700 0.035 0.000 2.555 189 S HA 0.202 4.672 4.470 -0.001 0.000 0.230 189 S C 2.049 176.588 174.600 -0.103 0.000 0.978 189 S CA 1.606 59.823 58.200 0.027 0.000 0.934 189 S CB 0.169 63.500 63.200 0.217 0.000 0.766 189 S HN 0.868 nan 8.310 nan 0.000 0.533 190 S N 0.403 116.112 115.700 0.014 0.000 2.562 190 S HA 0.154 4.623 4.470 -0.001 0.000 0.221 190 S C 0.099 174.688 174.600 -0.018 0.000 0.975 190 S CA -0.254 57.976 58.200 0.050 0.000 0.918 190 S CB -0.372 62.988 63.200 0.267 0.000 0.772 190 S HN 0.693 nan 8.310 nan 0.000 0.531 191 Y N 3.045 123.201 120.300 -0.241 0.000 2.584 191 Y HA 0.461 5.011 4.550 -0.001 0.000 0.351 191 Y C 1.270 176.941 175.900 -0.382 0.000 1.030 191 Y CA -1.526 56.405 58.100 -0.282 0.000 1.332 191 Y CB -0.017 38.280 38.460 -0.272 0.000 1.148 191 Y HN 0.072 nan 8.280 nan 0.000 0.528 192 G N 4.590 112.968 108.800 -0.703 0.000 2.422 192 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 192 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 192 G C 1.153 175.512 174.900 -0.901 0.000 1.140 192 G CA 0.275 44.952 45.100 -0.704 0.000 0.775 192 G HN 0.695 nan 8.290 nan 0.000 0.545 193 F N 1.064 120.308 119.950 -1.178 0.000 2.802 193 F HA 0.064 4.591 4.527 -0.001 0.000 0.300 193 F C 2.799 178.333 175.800 -0.442 0.000 1.168 193 F CA 0.761 58.194 58.000 -0.946 0.000 1.433 193 F CB 0.216 38.647 39.000 -0.949 0.000 1.115 193 F HN 0.295 nan 8.300 nan 0.000 0.582 194 Q N -0.495 119.030 119.800 -0.460 0.000 2.444 194 Q HA -0.021 4.319 4.340 -0.001 0.000 0.206 194 Q C -0.559 175.339 176.000 -0.170 0.000 0.948 194 Q CA 0.591 56.254 55.803 -0.234 0.000 0.946 194 Q CB -0.249 28.262 28.738 -0.378 0.000 1.027 194 Q HN 0.418 nan 8.270 nan 0.000 0.513 195 Y N 1.606 121.904 120.300 -0.004 0.000 2.360 195 Y HA 0.305 4.854 4.550 -0.001 0.000 0.337 195 Y C 0.514 176.248 175.900 -0.276 0.000 1.039 195 Y CA -1.253 56.780 58.100 -0.111 0.000 1.109 195 Y CB 1.622 39.974 38.460 -0.180 0.000 1.201 195 Y HN 0.083 nan 8.280 nan 0.000 0.458 196 S N 2.444 117.872 115.700 -0.452 0.000 2.600 196 S HA 0.149 4.619 4.470 -0.001 0.000 0.265 196 S C -2.060 172.256 174.600 -0.473 0.000 1.325 196 S CA -1.054 56.492 58.200 -1.090 0.000 1.002 196 S CB 1.257 63.916 63.200 -0.901 0.000 0.921 196 S HN 0.448 nan 8.310 nan 0.000 0.554 197 P HA -0.131 nan 4.420 nan 0.000 0.216 197 P C 1.435 178.667 177.300 -0.113 0.000 1.150 197 P CA 1.366 64.361 63.100 -0.175 0.000 0.843 197 P CB 0.053 31.698 31.700 -0.093 0.000 0.787 198 K N -0.102 120.202 120.400 -0.159 0.000 2.002 198 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 198 K C 2.198 178.734 176.600 -0.107 0.000 1.048 198 K CA 1.595 57.834 56.287 -0.081 0.000 0.930 198 K CB -0.342 32.099 32.500 -0.098 0.000 0.714 198 K HN 0.061 nan 8.250 nan 0.000 0.438 199 Q N 0.042 119.755 119.800 -0.146 0.000 2.096 199 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 199 Q C 2.216 178.025 176.000 -0.318 0.000 0.982 199 Q CA 1.854 57.565 55.803 -0.153 0.000 0.850 199 Q CB -0.168 28.553 28.738 -0.029 0.000 0.901 199 Q HN 0.293 nan 8.270 nan 0.000 0.422 200 R N 0.271 120.602 120.500 -0.280 0.000 2.081 200 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 200 R C 2.018 178.214 176.300 -0.174 0.000 1.131 200 R CA 1.315 57.225 56.100 -0.316 0.000 0.960 200 R CB -0.194 30.032 30.300 -0.122 0.000 0.856 200 R HN 0.114 nan 8.270 nan 0.000 0.436 201 V N 1.459 121.299 119.914 -0.124 0.000 2.343 201 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 201 V C 2.393 178.408 176.094 -0.132 0.000 1.051 201 V CA 2.204 64.441 62.300 -0.104 0.000 1.036 201 V CB -0.506 31.289 31.823 -0.048 0.000 0.654 201 V HN 0.503 nan 8.190 nan 0.000 0.451 202 E N -0.442 119.688 120.200 -0.117 0.000 2.077 202 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 202 E C 2.142 178.668 176.600 -0.124 0.000 0.989 202 E CA 1.663 57.997 56.400 -0.111 0.000 0.800 202 E CB -0.221 29.432 29.700 -0.078 0.000 0.746 202 E HN 0.591 nan 8.360 nan 0.000 0.452 203 F N 1.215 120.978 119.950 -0.311 0.000 2.069 203 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 203 F C 2.026 177.705 175.800 -0.202 0.000 1.113 203 F CA 1.516 59.332 58.000 -0.307 0.000 1.214 203 F CB -0.129 38.544 39.000 -0.545 0.000 0.978 203 F HN -0.001 nan 8.300 nan 0.000 0.474 204 L N -0.533 120.594 121.223 -0.160 0.000 1.976 204 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 204 L C 2.378 179.112 176.870 -0.226 0.000 1.071 204 L CA 1.289 56.007 54.840 -0.204 0.000 0.746 204 L CB -1.003 40.975 42.059 -0.135 0.000 0.890 204 L HN 0.017 nan 8.230 nan 0.000 0.432 205 V N 0.217 119.973 119.914 -0.263 0.000 2.332 205 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 205 V C 2.046 178.029 176.094 -0.186 0.000 1.055 205 V CA 2.233 64.352 62.300 -0.302 0.000 1.038 205 V CB -0.869 30.620 31.823 -0.557 0.000 0.651 205 V HN 0.510 nan 8.190 nan 0.000 0.450 206 N N -0.454 118.120 118.700 -0.209 0.000 2.142 206 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 206 N C 1.840 177.237 175.510 -0.188 0.000 1.023 206 N CA 1.639 54.585 53.050 -0.173 0.000 0.852 206 N CB -0.205 38.185 38.487 -0.162 0.000 0.998 206 N HN 0.425 nan 8.380 nan 0.000 0.424 207 T N 0.390 114.764 114.554 -0.301 0.000 2.746 207 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 207 T C 1.308 175.935 174.700 -0.122 0.000 1.039 207 T CA 0.755 62.674 62.100 -0.301 0.000 1.142 207 T CB -0.265 68.297 68.868 -0.509 0.000 0.866 207 T HN 0.451 nan 8.240 nan 0.000 0.444 208 W N 2.083 123.232 121.300 -0.252 0.000 2.363 208 W HA -0.044 4.615 4.660 -0.001 0.000 0.296 208 W C 1.653 178.089 176.519 -0.139 0.000 1.212 208 W CA 1.023 58.260 57.345 -0.180 0.000 1.260 208 W CB -0.096 29.255 29.460 -0.181 0.000 1.131 208 W HN 0.247 nan 8.180 nan 0.000 0.530 209 K N 0.135 120.533 120.400 -0.003 0.000 2.418 209 K HA -0.072 4.247 4.320 -0.001 0.000 0.195 209 K C 1.974 178.512 176.600 -0.103 0.000 1.035 209 K CA 1.217 57.472 56.287 -0.053 0.000 1.003 209 K CB -0.057 32.434 32.500 -0.017 0.000 0.793 209 K HN 0.008 nan 8.250 nan 0.000 0.494 210 S N 0.175 115.801 115.700 -0.122 0.000 2.593 210 S HA 0.096 4.566 4.470 -0.001 0.000 0.217 210 S C 0.407 174.927 174.600 -0.133 0.000 0.966 210 S CA 0.000 58.133 58.200 -0.113 0.000 0.914 210 S CB 0.095 63.231 63.200 -0.108 0.000 0.776 210 S HN -0.075 nan 8.310 nan 0.000 0.523 211 K N 1.677 121.961 120.400 -0.193 0.000 2.130 211 K HA 0.456 4.776 4.320 -0.001 0.000 0.268 211 K C 0.876 177.358 176.600 -0.195 0.000 0.983 211 K CA -0.722 55.437 56.287 -0.213 0.000 0.893 211 K CB 0.917 33.225 32.500 -0.320 0.000 1.066 211 K HN -0.196 nan 8.250 nan 0.000 0.450 212 K N 0.631 120.945 120.400 -0.144 0.000 1.973 212 K HA -0.061 4.259 4.320 -0.001 0.000 0.212 212 K C 0.237 176.756 176.600 -0.136 0.000 1.047 212 K CA 1.057 57.276 56.287 -0.114 0.000 0.937 212 K CB -0.044 32.408 32.500 -0.081 0.000 0.721 212 K HN 0.588 nan 8.250 nan 0.000 0.440 213 C N 3.721 122.937 119.300 -0.141 0.000 2.335 213 C HA 0.452 4.911 4.460 -0.001 0.000 0.318 213 C C -2.670 172.190 174.990 -0.218 0.000 1.150 213 C CA -2.295 56.632 59.018 -0.151 0.000 1.466 213 C CB 0.446 28.134 27.740 -0.085 0.000 2.024 213 C HN 0.176 nan 8.230 nan 0.000 0.429 214 P HA 0.292 nan 4.420 nan 0.000 0.280 214 P C -0.565 176.436 177.300 -0.497 0.000 1.244 214 P CA -0.028 62.623 63.100 -0.747 0.000 0.784 214 P CB 0.732 31.362 31.700 -1.783 0.000 0.913 215 M N 2.531 121.946 119.600 -0.307 0.000 2.464 215 M HA 0.714 5.193 4.480 -0.001 0.000 0.308 215 M C -0.885 175.403 176.300 -0.021 0.000 1.127 215 M CA -0.321 54.886 55.300 -0.155 0.000 0.913 215 M CB 2.350 34.902 32.600 -0.080 0.000 1.689 215 M HN 0.567 nan 8.290 nan 0.000 0.445 216 G N 3.473 112.340 108.800 0.111 0.000 2.672 216 G HA2 0.835 4.794 3.960 -0.001 0.000 0.292 216 G HA3 0.835 4.794 3.960 -0.001 0.000 0.292 216 G C -1.979 172.999 174.900 0.130 0.000 1.375 216 G CA -0.625 44.555 45.100 0.133 0.000 0.890 216 G HN 0.793 nan 8.290 nan 0.000 0.476 217 F N -0.560 119.355 119.950 -0.058 0.000 2.668 217 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 217 F C -0.213 175.571 175.800 -0.027 0.000 1.117 217 F CA -1.378 56.583 58.000 -0.064 0.000 0.951 217 F CB 1.384 40.326 39.000 -0.096 0.000 1.323 217 F HN 0.666 nan 8.300 nan 0.000 0.451 218 S N 0.916 116.714 115.700 0.164 0.000 2.608 218 S HA 0.683 5.152 4.470 -0.001 0.000 0.291 218 S C -1.641 173.169 174.600 0.351 0.000 1.146 218 S CA -0.600 57.681 58.200 0.135 0.000 1.043 218 S CB 1.759 65.002 63.200 0.072 0.000 1.037 218 S HN 0.903 nan 8.310 nan 0.000 0.520 219 Y N 1.157 121.580 120.300 0.205 0.000 2.332 219 Y HA 0.426 4.975 4.550 -0.001 0.000 0.326 219 Y C -1.147 174.876 175.900 0.206 0.000 0.978 219 Y CA -0.757 57.508 58.100 0.275 0.000 1.205 219 Y CB 1.377 40.098 38.460 0.435 0.000 1.131 219 Y HN 0.893 nan 8.280 nan 0.000 0.462 220 D N 4.280 124.576 120.400 -0.173 0.000 2.359 220 D HA 0.185 4.825 4.640 -0.001 0.000 0.230 220 D C -0.303 175.895 176.300 -0.169 0.000 1.118 220 D CA -0.098 53.858 54.000 -0.072 0.000 0.844 220 D CB 1.020 41.788 40.800 -0.054 0.000 1.059 220 D HN 0.509 nan 8.370 nan 0.000 0.493 221 T N 2.338 116.975 114.554 0.137 0.000 2.889 221 T HA 0.260 4.610 4.350 -0.001 0.000 0.291 221 T C 0.217 175.029 174.700 0.186 0.000 0.995 221 T CA -0.905 61.328 62.100 0.223 0.000 1.092 221 T CB 0.821 70.001 68.868 0.521 0.000 0.954 221 T HN 0.411 nan 8.240 nan 0.000 0.506 222 R N 3.326 123.895 120.500 0.114 0.000 2.296 222 R HA 0.294 4.634 4.340 -0.001 0.000 0.323 222 R C -0.144 176.251 176.300 0.157 0.000 1.067 222 R CA -0.285 55.867 56.100 0.086 0.000 0.946 222 R CB -0.996 29.306 30.300 0.004 0.000 0.991 222 R HN 0.970 nan 8.270 nan 0.000 0.448 223 C N 5.572 124.985 119.300 0.188 0.000 3.268 223 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 223 C C 1.323 176.492 174.990 0.298 0.000 1.259 223 C CA 0.051 59.215 59.018 0.245 0.000 2.353 223 C CB -2.795 25.099 27.740 0.257 0.000 1.482 223 C HN 1.009 nan 8.230 nan 0.000 0.513 224 F N 1.789 121.844 119.950 0.175 0.000 2.120 224 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 224 F C 1.928 177.829 175.800 0.168 0.000 1.095 224 F CA 2.407 60.513 58.000 0.177 0.000 1.249 224 F CB 0.034 39.131 39.000 0.161 0.000 0.995 224 F HN 0.502 nan 8.300 nan 0.000 0.480 225 D N -0.718 119.917 120.400 0.391 0.000 2.149 225 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 225 D C 2.510 178.893 176.300 0.138 0.000 0.990 225 D CA 1.460 55.622 54.000 0.270 0.000 0.839 225 D CB -0.701 40.260 40.800 0.267 0.000 0.948 225 D HN 0.250 nan 8.370 nan 0.000 0.460 226 S N -0.427 115.389 115.700 0.193 0.000 2.383 226 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 226 S C 2.007 176.593 174.600 -0.023 0.000 1.030 226 S CA 1.919 60.204 58.200 0.142 0.000 1.002 226 S CB -0.261 63.169 63.200 0.384 0.000 0.829 226 S HN 0.534 nan 8.310 nan 0.000 0.467 227 T N -0.918 113.661 114.554 0.043 0.000 3.067 227 T HA 0.177 4.526 4.350 -0.001 0.000 0.261 227 T C 0.573 175.178 174.700 -0.158 0.000 1.110 227 T CA 0.046 62.143 62.100 -0.006 0.000 1.113 227 T CB -0.352 68.512 68.868 -0.007 0.000 0.917 227 T HN 0.046 nan 8.240 nan 0.000 0.499 228 V N 4.166 123.960 119.914 -0.200 0.000 2.485 228 V HA 0.281 4.400 4.120 -0.001 0.000 0.287 228 V C 1.229 177.255 176.094 -0.112 0.000 1.022 228 V CA -0.081 62.130 62.300 -0.149 0.000 1.067 228 V CB -0.154 31.636 31.823 -0.056 0.000 0.967 228 V HN 0.728 nan 8.190 nan 0.000 0.479 229 T N 1.175 115.675 114.554 -0.090 0.000 2.881 229 T HA 0.326 4.676 4.350 -0.001 0.000 0.278 229 T C 0.957 175.622 174.700 -0.058 0.000 0.982 229 T CA -0.553 61.495 62.100 -0.086 0.000 0.989 229 T CB 1.284 70.108 68.868 -0.073 0.000 1.058 229 T HN 0.658 nan 8.240 nan 0.000 0.529 230 E N 0.328 120.494 120.200 -0.057 0.000 2.110 230 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 230 E C 2.252 178.841 176.600 -0.018 0.000 0.988 230 E CA 1.138 57.520 56.400 -0.031 0.000 0.804 230 E CB -0.247 29.435 29.700 -0.029 0.000 0.745 230 E HN 0.660 nan 8.360 nan 0.000 0.458 231 S N 0.802 116.486 115.700 -0.026 0.000 2.370 231 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 231 S C 1.534 176.134 174.600 0.000 0.000 1.033 231 S CA 1.600 59.791 58.200 -0.016 0.000 1.011 231 S CB -0.274 62.906 63.200 -0.033 0.000 0.852 231 S HN 0.175 nan 8.310 nan 0.000 0.457 232 D N 1.102 121.500 120.400 -0.003 0.000 2.106 232 D HA -0.097 4.543 4.640 -0.001 0.000 0.191 232 D C 1.874 178.178 176.300 0.005 0.000 0.997 232 D CA 1.418 55.430 54.000 0.020 0.000 0.834 232 D CB -0.482 40.325 40.800 0.011 0.000 0.956 232 D HN 0.472 nan 8.370 nan 0.000 0.448 233 I N 0.730 121.302 120.570 0.003 0.000 2.286 233 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 233 I C 2.532 178.645 176.117 -0.008 0.000 1.115 233 I CA 0.941 62.246 61.300 0.008 0.000 1.392 233 I CB -0.076 37.950 38.000 0.043 0.000 1.065 233 I HN -0.071 nan 8.210 nan 0.000 0.418 234 R N 0.078 120.578 120.500 -0.001 0.000 2.081 234 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 234 R C 2.331 178.608 176.300 -0.040 0.000 1.131 234 R CA 1.262 57.358 56.100 -0.007 0.000 0.960 234 R CB -0.605 29.697 30.300 0.002 0.000 0.856 234 R HN 0.243 nan 8.270 nan 0.000 0.436 235 V N 1.710 121.603 119.914 -0.034 0.000 2.295 235 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 235 V C 2.040 178.038 176.094 -0.160 0.000 1.049 235 V CA 1.902 64.168 62.300 -0.056 0.000 1.024 235 V CB -0.476 31.350 31.823 0.005 0.000 0.648 235 V HN 0.375 nan 8.190 nan 0.000 0.447 236 E N -0.187 119.884 120.200 -0.216 0.000 2.070 236 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 236 E C 2.306 178.435 176.600 -0.786 0.000 1.004 236 E CA 1.529 57.631 56.400 -0.498 0.000 0.805 236 E CB -0.247 29.185 29.700 -0.447 0.000 0.744 236 E HN 0.650 nan 8.360 nan 0.000 0.451 237 E N 0.739 120.701 120.200 -0.396 0.000 2.085 237 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 237 E C 2.173 178.707 176.600 -0.111 0.000 0.994 237 E CA 1.608 57.911 56.400 -0.163 0.000 0.801 237 E CB -0.002 29.727 29.700 0.049 0.000 0.743 237 E HN 0.250 nan 8.360 nan 0.000 0.453 238 S N 0.104 115.734 115.700 -0.117 0.000 2.402 238 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 238 S C 2.071 176.626 174.600 -0.076 0.000 1.021 238 S CA 0.813 58.974 58.200 -0.063 0.000 0.974 238 S CB -0.438 62.731 63.200 -0.053 0.000 0.800 238 S HN 0.286 nan 8.310 nan 0.000 0.484 239 I N 0.290 120.763 120.570 -0.162 0.000 2.202 239 I HA -0.134 4.036 4.170 -0.001 0.000 0.242 239 I C 2.303 178.408 176.117 -0.020 0.000 1.091 239 I CA 1.300 62.522 61.300 -0.131 0.000 1.368 239 I CB -0.475 37.405 38.000 -0.201 0.000 1.058 239 I HN 0.212 nan 8.210 nan 0.000 0.410 240 Y N 1.040 121.327 120.300 -0.022 0.000 2.151 240 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 240 Y C 2.510 178.407 175.900 -0.005 0.000 1.166 240 Y CA 0.853 58.945 58.100 -0.014 0.000 1.163 240 Y CB -1.082 37.383 38.460 0.009 0.000 0.974 240 Y HN 0.302 nan 8.280 nan 0.000 0.511 241 Q N -1.519 118.369 119.800 0.147 0.000 2.482 241 Q HA -0.049 4.290 4.340 -0.001 0.000 0.209 241 Q C 2.030 178.060 176.000 0.049 0.000 0.961 241 Q CA 0.619 56.474 55.803 0.088 0.000 0.945 241 Q CB -0.467 28.308 28.738 0.062 0.000 1.012 241 Q HN 0.513 nan 8.270 nan 0.000 0.515 242 C N 0.202 119.526 119.300 0.039 0.000 2.481 242 C HA 0.027 4.486 4.460 -0.001 0.000 0.275 242 C C 1.505 176.506 174.990 0.020 0.000 1.419 242 C CA -0.703 58.325 59.018 0.017 0.000 1.773 242 C CB -0.655 27.084 27.740 -0.000 0.000 1.862 242 C HN 0.427 nan 8.230 nan 0.000 0.530 243 C N 1.829 121.149 119.300 0.034 0.000 2.700 243 C HA 0.087 4.547 4.460 -0.001 0.000 0.397 243 C C 0.674 175.678 174.990 0.023 0.000 1.301 243 C CA -0.326 58.706 59.018 0.025 0.000 2.219 243 C CB -0.250 27.509 27.740 0.030 0.000 2.699 243 C HN 0.504 nan 8.230 nan 0.000 0.669 244 D N 1.834 122.244 120.400 0.016 0.000 2.352 244 D HA 0.349 4.989 4.640 -0.001 0.000 0.245 244 D C -0.759 175.555 176.300 0.023 0.000 1.224 244 D CA 0.282 54.293 54.000 0.017 0.000 0.879 244 D CB 0.236 41.043 40.800 0.012 0.000 1.057 244 D HN 0.403 nan 8.370 nan 0.000 0.491 245 L N 2.244 123.485 121.223 0.030 0.000 2.354 245 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 245 L C 0.498 177.392 176.870 0.041 0.000 1.005 245 L CA -1.179 53.685 54.840 0.039 0.000 0.819 245 L CB 1.855 43.943 42.059 0.047 0.000 1.311 245 L HN 0.325 nan 8.230 nan 0.000 0.423 246 A N 2.717 125.567 122.820 0.051 0.000 2.540 246 A HA 0.225 4.545 4.320 -0.001 0.000 0.239 246 A C -1.687 175.933 177.584 0.060 0.000 1.061 246 A CA -0.732 51.339 52.037 0.057 0.000 0.758 246 A CB -0.248 18.796 19.000 0.074 0.000 0.991 246 A HN 0.636 nan 8.150 nan 0.000 0.502 247 P HA -0.213 nan 4.420 nan 0.000 0.216 247 P C 1.078 178.401 177.300 0.038 0.000 1.154 247 P CA 1.852 64.974 63.100 0.036 0.000 0.865 247 P CB 0.143 31.860 31.700 0.030 0.000 0.789 248 E N -0.670 119.576 120.200 0.076 0.000 2.072 248 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 248 E C 2.144 178.790 176.600 0.076 0.000 0.985 248 E CA 1.053 57.506 56.400 0.088 0.000 0.801 248 E CB -0.564 29.279 29.700 0.239 0.000 0.750 248 E HN 0.153 nan 8.360 nan 0.000 0.452 249 A N 1.816 124.727 122.820 0.150 0.000 1.917 249 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 249 A C 2.100 179.716 177.584 0.053 0.000 1.182 249 A CA 1.503 53.625 52.037 0.142 0.000 0.633 249 A CB -0.474 18.607 19.000 0.135 0.000 0.819 249 A HN 0.093 nan 8.150 nan 0.000 0.448 250 R N -0.923 119.598 120.500 0.035 0.000 2.073 250 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 250 R C 2.549 178.837 176.300 -0.019 0.000 1.134 250 R CA 1.882 57.993 56.100 0.019 0.000 0.952 250 R CB -0.341 29.970 30.300 0.018 0.000 0.850 250 R HN 0.710 nan 8.270 nan 0.000 0.433 251 Q N -0.194 119.571 119.800 -0.059 0.000 2.050 251 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 251 Q C 2.175 178.069 176.000 -0.176 0.000 0.980 251 Q CA 1.701 57.437 55.803 -0.112 0.000 0.840 251 Q CB -0.137 28.519 28.738 -0.137 0.000 0.898 251 Q HN 0.360 nan 8.270 nan 0.000 0.424 252 A N 0.611 123.274 122.820 -0.261 0.000 1.933 252 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 252 A C 2.033 179.528 177.584 -0.149 0.000 1.175 252 A CA 1.095 52.924 52.037 -0.346 0.000 0.628 252 A CB -0.593 18.039 19.000 -0.614 0.000 0.814 252 A HN 0.318 nan 8.150 nan 0.000 0.444 253 I N -1.067 119.475 120.570 -0.047 0.000 2.202 253 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 253 I C 2.720 178.864 176.117 0.044 0.000 1.091 253 I CA 1.655 62.981 61.300 0.043 0.000 1.368 253 I CB -0.313 37.742 38.000 0.092 0.000 1.058 253 I HN 0.404 nan 8.210 nan 0.000 0.410 254 R N 0.761 121.268 120.500 0.011 0.000 2.083 254 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 254 R C 2.399 178.678 176.300 -0.035 0.000 1.137 254 R CA 2.115 58.218 56.100 0.006 0.000 0.951 254 R CB -0.160 30.133 30.300 -0.012 0.000 0.851 254 R HN 0.189 nan 8.270 nan 0.000 0.434 255 S N 0.934 116.581 115.700 -0.087 0.000 2.356 255 S HA -0.101 4.368 4.470 -0.001 0.000 0.223 255 S C 1.903 176.410 174.600 -0.156 0.000 1.032 255 S CA 1.300 59.428 58.200 -0.120 0.000 1.005 255 S CB -0.226 62.876 63.200 -0.162 0.000 0.867 255 S HN 0.286 nan 8.310 nan 0.000 0.449 256 L N 0.923 122.026 121.223 -0.201 0.000 2.042 256 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 256 L C 2.703 179.272 176.870 -0.501 0.000 1.076 256 L CA 1.304 55.903 54.840 -0.402 0.000 0.749 256 L CB -1.120 40.679 42.059 -0.433 0.000 0.893 256 L HN 0.327 nan 8.230 nan 0.000 0.432 257 T N -1.033 113.438 114.554 -0.139 0.000 2.674 257 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 257 T C 1.803 176.510 174.700 0.011 0.000 1.039 257 T CA 1.196 63.353 62.100 0.095 0.000 1.150 257 T CB -0.086 68.906 68.868 0.206 0.000 0.864 257 T HN 0.302 nan 8.240 nan 0.000 0.427 258 E N 1.076 121.263 120.200 -0.023 0.000 2.072 258 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 258 E C 2.404 178.981 176.600 -0.037 0.000 0.985 258 E CA 0.825 57.215 56.400 -0.018 0.000 0.801 258 E CB -0.127 29.561 29.700 -0.020 0.000 0.750 258 E HN 0.436 nan 8.360 nan 0.000 0.452 259 R N -0.254 120.197 120.500 -0.082 0.000 2.246 259 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 259 R C 1.819 178.061 176.300 -0.098 0.000 0.984 259 R CA 0.446 56.499 56.100 -0.079 0.000 1.015 259 R CB 0.253 30.497 30.300 -0.093 0.000 0.930 259 R HN 0.091 nan 8.270 nan 0.000 0.475 260 L N -2.437 118.694 121.223 -0.154 0.000 2.603 260 L HA 0.159 4.498 4.340 -0.001 0.000 0.189 260 L C 1.364 178.227 176.870 -0.011 0.000 1.082 260 L CA 0.520 55.273 54.840 -0.145 0.000 0.921 260 L CB -0.344 41.551 42.059 -0.275 0.000 1.694 260 L HN -0.196 nan 8.230 nan 0.000 0.491 261 Y N 1.891 122.200 120.300 0.016 0.000 2.145 261 Y HA -0.092 4.457 4.550 -0.001 0.000 0.286 261 Y C 2.534 178.431 175.900 -0.004 0.000 1.145 261 Y CA 1.767 59.883 58.100 0.028 0.000 1.148 261 Y CB -1.162 37.340 38.460 0.071 0.000 0.981 261 Y HN 0.358 nan 8.280 nan 0.000 0.507 262 I N -2.441 118.209 120.570 0.134 0.000 3.001 262 I HA 0.316 4.485 4.170 -0.001 0.000 0.268 262 I C 1.040 177.142 176.117 -0.025 0.000 1.267 262 I CA 0.939 62.267 61.300 0.047 0.000 1.472 262 I CB -0.604 37.417 38.000 0.034 0.000 1.089 262 I HN 0.152 nan 8.210 nan 0.000 0.468 263 G N -0.308 108.454 108.800 -0.063 0.000 2.356 263 G HA2 0.462 4.422 3.960 -0.001 0.000 0.300 263 G HA3 0.462 4.422 3.960 -0.001 0.000 0.300 263 G C -0.782 173.928 174.900 -0.316 0.000 1.331 263 G CA -0.279 44.694 45.100 -0.212 0.000 0.905 263 G HN 0.767 nan 8.290 nan 0.000 0.587 264 G N -0.973 107.352 108.800 -0.792 0.000 2.337 264 G HA2 0.677 4.637 3.960 -0.001 0.000 0.298 264 G HA3 0.677 4.637 3.960 -0.001 0.000 0.298 264 G C -3.503 170.837 174.900 -0.934 0.000 1.335 264 G CA 0.172 44.840 45.100 -0.719 0.000 0.875 264 G HN 0.876 nan 8.290 nan 0.000 0.579 265 P HA 0.477 nan 4.420 nan 0.000 0.279 265 P C -0.513 176.737 177.300 -0.083 0.000 1.239 265 P CA -0.221 62.839 63.100 -0.066 0.000 0.789 265 P CB 1.319 33.077 31.700 0.097 0.000 0.933 266 L N 2.749 123.956 121.223 -0.026 0.000 2.287 266 L HA 0.400 4.740 4.340 -0.001 0.000 0.287 266 L C 0.473 177.360 176.870 0.029 0.000 1.022 266 L CA -0.116 54.724 54.840 0.000 0.000 0.814 266 L CB 1.369 43.460 42.059 0.054 0.000 1.217 266 L HN 0.280 nan 8.230 nan 0.000 0.420 267 T N 2.056 116.603 114.554 -0.011 0.000 2.792 267 T HA 0.307 4.656 4.350 -0.001 0.000 0.280 267 T C -0.125 174.564 174.700 -0.019 0.000 0.990 267 T CA -0.806 61.288 62.100 -0.010 0.000 0.960 267 T CB 1.308 70.154 68.868 -0.036 0.000 0.939 267 T HN 0.624 nan 8.240 nan 0.000 0.439 268 N N 1.002 119.708 118.700 0.010 0.000 2.364 268 N HA 0.121 4.861 4.740 -0.001 0.000 0.264 268 N C 1.440 176.948 175.510 -0.003 0.000 1.263 268 N CA -0.324 52.732 53.050 0.010 0.000 0.959 268 N CB 0.184 38.688 38.487 0.028 0.000 1.204 268 N HN 0.432 nan 8.380 nan 0.000 0.550 269 S N -1.109 114.596 115.700 0.010 0.000 2.442 269 S HA -0.090 4.380 4.470 -0.001 0.000 0.236 269 S C 0.899 175.501 174.600 0.002 0.000 1.007 269 S CA 0.738 58.944 58.200 0.011 0.000 0.965 269 S CB -0.407 62.811 63.200 0.030 0.000 0.773 269 S HN 0.647 nan 8.310 nan 0.000 0.504 270 K N 0.790 121.192 120.400 0.004 0.000 2.500 270 K HA 0.333 4.652 4.320 -0.001 0.000 0.206 270 K C 1.039 177.638 176.600 -0.002 0.000 1.034 270 K CA 0.274 56.562 56.287 0.002 0.000 1.179 270 K CB -0.072 32.433 32.500 0.007 0.000 0.884 270 K HN 0.501 nan 8.250 nan 0.000 0.493 271 G N 1.523 110.318 108.800 -0.009 0.000 2.168 271 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.263 271 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.263 271 G C -0.199 174.702 174.900 0.002 0.000 0.977 271 G CA 0.168 45.261 45.100 -0.012 0.000 0.659 271 G HN 0.424 nan 8.290 nan 0.000 0.533 272 Q N 0.052 119.859 119.800 0.012 0.000 2.230 272 Q HA 0.346 4.686 4.340 -0.001 0.000 0.248 272 Q C 0.279 176.302 176.000 0.037 0.000 0.915 272 Q CA -0.663 55.155 55.803 0.025 0.000 0.900 272 Q CB 1.060 29.815 28.738 0.029 0.000 1.229 272 Q HN 0.372 nan 8.270 nan 0.000 0.439 273 N N 1.427 120.155 118.700 0.047 0.000 2.431 273 N HA 0.001 4.740 4.740 -0.001 0.000 0.265 273 N C -0.242 175.327 175.510 0.098 0.000 1.184 273 N CA -0.337 52.752 53.050 0.065 0.000 0.943 273 N CB 0.571 39.096 38.487 0.064 0.000 1.080 273 N HN 0.625 nan 8.380 nan 0.000 0.477 274 C N 2.848 122.226 119.300 0.130 0.000 2.551 274 C HA 0.395 4.855 4.460 -0.001 0.000 0.277 274 C C 1.248 176.416 174.990 0.298 0.000 1.349 274 C CA 0.413 59.564 59.018 0.221 0.000 1.750 274 C CB -0.888 27.012 27.740 0.267 0.000 2.058 274 C HN 0.946 nan 8.230 nan 0.000 0.518 275 G N -1.524 107.380 108.800 0.173 0.000 2.368 275 G HA2 0.332 4.292 3.960 -0.001 0.000 0.269 275 G HA3 0.332 4.292 3.960 -0.001 0.000 0.269 275 G C -2.222 172.713 174.900 0.058 0.000 1.291 275 G CA -0.404 44.745 45.100 0.081 0.000 0.903 275 G HN 0.019 nan 8.290 nan 0.000 0.483 276 Y N 0.570 120.747 120.300 -0.204 0.000 2.492 276 Y HA 0.773 5.322 4.550 -0.001 0.000 0.346 276 Y C -0.038 175.722 175.900 -0.233 0.000 0.997 276 Y CA -0.895 57.106 58.100 -0.165 0.000 1.025 276 Y CB 2.059 40.438 38.460 -0.136 0.000 1.263 276 Y HN 0.685 nan 8.280 nan 0.000 0.454 277 R N 4.947 125.112 120.500 -0.558 0.000 2.445 277 R HA 0.539 4.879 4.340 -0.001 0.000 0.308 277 R C -0.833 175.195 176.300 -0.454 0.000 0.961 277 R CA -0.611 55.178 56.100 -0.517 0.000 0.862 277 R CB 0.910 30.984 30.300 -0.376 0.000 1.144 277 R HN 0.904 nan 8.270 nan 0.000 0.447 278 R N 3.588 123.845 120.500 -0.405 0.000 2.748 278 R HA 0.223 4.562 4.340 -0.001 0.000 0.395 278 R C -0.626 175.507 176.300 -0.279 0.000 1.128 278 R CA -0.287 55.669 56.100 -0.240 0.000 1.042 278 R CB 0.386 30.608 30.300 -0.129 0.000 1.392 278 R HN 0.782 nan 8.270 nan 0.000 0.582 279 C N -2.123 116.971 119.300 -0.344 0.000 3.335 279 C HA 0.566 5.026 4.460 -0.001 0.000 0.356 279 C C -0.197 174.714 174.990 -0.132 0.000 1.570 279 C CA -1.556 57.312 59.018 -0.249 0.000 1.271 279 C CB 1.218 28.759 27.740 -0.331 0.000 1.873 279 C HN 0.471 nan 8.230 nan 0.000 0.439 280 R N 1.224 121.702 120.500 -0.035 0.000 2.502 280 R HA 0.459 4.798 4.340 -0.001 0.000 0.292 280 R C 0.196 176.548 176.300 0.086 0.000 0.998 280 R CA 0.905 57.037 56.100 0.052 0.000 1.056 280 R CB 0.041 30.412 30.300 0.118 0.000 0.939 280 R HN 1.178 nan 8.270 nan 0.000 0.411 281 A N 3.622 126.504 122.820 0.103 0.000 2.401 281 A HA 0.179 4.498 4.320 -0.001 0.000 0.259 281 A C 0.945 178.625 177.584 0.159 0.000 1.103 281 A CA 0.010 52.132 52.037 0.142 0.000 0.789 281 A CB 0.571 19.663 19.000 0.154 0.000 1.035 281 A HN 1.010 nan 8.150 nan 0.000 0.491 282 S N 1.874 117.683 115.700 0.182 0.000 2.496 282 S HA 0.103 4.573 4.470 -0.001 0.000 0.224 282 S C 1.091 175.787 174.600 0.161 0.000 0.996 282 S CA 0.648 58.951 58.200 0.171 0.000 0.927 282 S CB 0.145 63.453 63.200 0.181 0.000 0.774 282 S HN 1.249 nan 8.310 nan 0.000 0.524 283 G N 2.050 110.968 108.800 0.195 0.000 4.433 283 G HA2 0.520 4.480 3.960 -0.001 0.000 0.304 283 G HA3 0.520 4.480 3.960 -0.001 0.000 0.304 283 G C -0.097 174.931 174.900 0.212 0.000 1.254 283 G CA -0.223 44.997 45.100 0.200 0.000 0.999 283 G HN 0.476 nan 8.290 nan 0.000 0.576 284 V N -2.414 117.610 119.914 0.184 0.000 2.994 284 V HA 0.587 4.706 4.120 -0.001 0.000 0.318 284 V C 1.433 177.609 176.094 0.135 0.000 1.085 284 V CA -0.941 61.486 62.300 0.211 0.000 0.998 284 V CB 1.741 33.761 31.823 0.327 0.000 1.063 284 V HN 0.064 nan 8.190 nan 0.000 0.447 285 L N 2.327 123.645 121.223 0.158 0.000 2.131 285 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 285 L C 2.330 179.210 176.870 0.016 0.000 1.092 285 L CA 2.978 57.890 54.840 0.119 0.000 0.759 285 L CB -0.679 41.479 42.059 0.165 0.000 0.903 285 L HN 1.086 nan 8.230 nan 0.000 0.435 286 T N -5.471 109.014 114.554 -0.115 0.000 3.129 286 T HA -0.070 4.279 4.350 -0.001 0.000 0.251 286 T C 1.754 176.389 174.700 -0.110 0.000 1.117 286 T CA 0.792 62.771 62.100 -0.201 0.000 1.034 286 T CB -0.807 67.782 68.868 -0.465 0.000 0.968 286 T HN 0.454 nan 8.240 nan 0.000 0.526 287 T N 0.598 115.119 114.554 -0.055 0.000 2.867 287 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 287 T C 2.169 176.883 174.700 0.023 0.000 1.057 287 T CA 1.720 63.824 62.100 0.006 0.000 1.136 287 T CB -0.649 68.254 68.868 0.057 0.000 0.874 287 T HN 0.419 nan 8.240 nan 0.000 0.466 288 S N -0.801 114.891 115.700 -0.013 0.000 2.362 288 S HA -0.080 4.390 4.470 -0.001 0.000 0.221 288 S C 2.458 177.063 174.600 0.009 0.000 1.032 288 S CA 1.138 59.323 58.200 -0.025 0.000 0.973 288 S CB -1.102 62.005 63.200 -0.155 0.000 0.849 288 S HN 0.763 nan 8.310 nan 0.000 0.465 289 C N 1.439 120.719 119.300 -0.032 0.000 2.436 289 C HA 0.079 4.539 4.460 -0.001 0.000 0.277 289 C C 2.867 177.889 174.990 0.053 0.000 1.241 289 C CA 1.259 60.271 59.018 -0.009 0.000 1.721 289 C CB -1.787 25.925 27.740 -0.046 0.000 2.043 289 C HN 0.702 nan 8.230 nan 0.000 0.472 290 G N 0.459 109.305 108.800 0.077 0.000 2.440 290 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 290 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 290 G C 1.501 176.469 174.900 0.114 0.000 1.154 290 G CA 1.240 46.393 45.100 0.088 0.000 0.767 290 G HN 0.615 nan 8.290 nan 0.000 0.552 291 N N 0.219 118.986 118.700 0.112 0.000 2.142 291 N HA -0.058 4.682 4.740 -0.001 0.000 0.186 291 N C 2.426 177.959 175.510 0.037 0.000 1.023 291 N CA 1.533 54.646 53.050 0.104 0.000 0.852 291 N CB -0.684 37.772 38.487 -0.053 0.000 0.998 291 N HN 0.247 nan 8.380 nan 0.000 0.424 292 T N 1.765 116.357 114.554 0.062 0.000 2.643 292 T HA -0.012 4.338 4.350 -0.001 0.000 0.264 292 T C 2.118 176.888 174.700 0.116 0.000 1.045 292 T CA 0.716 62.874 62.100 0.097 0.000 1.155 292 T CB -0.431 68.550 68.868 0.190 0.000 0.863 292 T HN 0.110 nan 8.240 nan 0.000 0.420 293 L N 0.670 121.933 121.223 0.067 0.000 2.013 293 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 293 L C 2.919 179.872 176.870 0.139 0.000 1.073 293 L CA 1.459 56.328 54.840 0.048 0.000 0.753 293 L CB -1.091 40.954 42.059 -0.023 0.000 0.890 293 L HN 0.317 nan 8.230 nan 0.000 0.432 294 T N -1.587 113.067 114.554 0.166 0.000 2.777 294 T HA -0.208 4.142 4.350 -0.001 0.000 0.266 294 T C 1.984 176.863 174.700 0.299 0.000 1.040 294 T CA 1.374 63.605 62.100 0.220 0.000 1.141 294 T CB -0.376 68.656 68.868 0.275 0.000 0.868 294 T HN 0.475 nan 8.240 nan 0.000 0.444 295 C N 0.658 120.169 119.300 0.353 0.000 2.446 295 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 295 C C 2.390 177.529 174.990 0.248 0.000 1.275 295 C CA 0.414 59.637 59.018 0.342 0.000 1.727 295 C CB -1.393 26.437 27.740 0.150 0.000 2.010 295 C HN 0.665 nan 8.230 nan 0.000 0.486 296 Y N 1.092 121.449 120.300 0.095 0.000 2.181 296 Y HA -0.124 4.426 4.550 -0.001 0.000 0.288 296 Y C 2.138 178.062 175.900 0.040 0.000 1.146 296 Y CA 2.101 60.239 58.100 0.063 0.000 1.164 296 Y CB -0.471 38.010 38.460 0.034 0.000 0.982 296 Y HN 0.349 nan 8.280 nan 0.000 0.515 297 L N 0.896 122.210 121.223 0.152 0.000 2.027 297 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 297 L C 2.045 178.857 176.870 -0.096 0.000 1.074 297 L CA 1.868 56.694 54.840 -0.023 0.000 0.745 297 L CB -0.825 41.199 42.059 -0.059 0.000 0.898 297 L HN 0.104 nan 8.230 nan 0.000 0.433 298 K N -0.341 120.067 120.400 0.014 0.000 2.057 298 K HA -0.011 4.309 4.320 -0.001 0.000 0.206 298 K C 2.099 178.731 176.600 0.054 0.000 1.050 298 K CA 1.223 57.531 56.287 0.034 0.000 0.935 298 K CB -0.361 32.231 32.500 0.153 0.000 0.715 298 K HN 0.474 nan 8.250 nan 0.000 0.439 299 A N 0.982 123.822 122.820 0.034 0.000 1.898 299 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 299 A C 2.212 179.834 177.584 0.063 0.000 1.181 299 A CA 1.869 53.949 52.037 0.072 0.000 0.620 299 A CB -0.904 18.204 19.000 0.180 0.000 0.819 299 A HN 0.219 nan 8.150 nan 0.000 0.442 300 T N 0.340 114.818 114.554 -0.127 0.000 2.746 300 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 300 T C 2.210 176.880 174.700 -0.051 0.000 1.039 300 T CA 1.647 63.642 62.100 -0.175 0.000 1.142 300 T CB -0.417 68.197 68.868 -0.424 0.000 0.866 300 T HN 0.587 nan 8.240 nan 0.000 0.444 301 A N 1.393 124.203 122.820 -0.017 0.000 1.898 301 A HA 0.223 4.543 4.320 -0.001 0.000 0.216 301 A C 2.654 180.305 177.584 0.112 0.000 1.181 301 A CA 1.705 53.795 52.037 0.089 0.000 0.620 301 A CB -1.102 17.989 19.000 0.151 0.000 0.819 301 A HN 0.495 nan 8.150 nan 0.000 0.442 302 A N -0.999 121.894 122.820 0.121 0.000 1.978 302 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 302 A C 2.243 179.867 177.584 0.066 0.000 1.170 302 A CA 1.713 53.683 52.037 -0.112 0.000 0.636 302 A CB -1.273 17.300 19.000 -0.711 0.000 0.810 302 A HN 0.600 nan 8.150 nan 0.000 0.448 303 C N -1.098 118.331 119.300 0.214 0.000 2.422 303 C HA -0.057 4.403 4.460 -0.001 0.000 0.279 303 C C 2.881 177.900 174.990 0.049 0.000 1.305 303 C CA 1.085 60.247 59.018 0.240 0.000 1.757 303 C CB -1.288 26.558 27.740 0.176 0.000 1.962 303 C HN 0.623 nan 8.230 nan 0.000 0.499 304 R N 1.068 121.523 120.500 -0.074 0.000 2.073 304 R HA 0.001 4.341 4.340 -0.001 0.000 0.229 304 R C 2.480 178.559 176.300 -0.369 0.000 1.120 304 R CA 1.364 57.331 56.100 -0.222 0.000 0.967 304 R CB -0.555 29.567 30.300 -0.297 0.000 0.862 304 R HN 0.476 nan 8.270 nan 0.000 0.436 305 A N 1.595 124.142 122.820 -0.455 0.000 1.917 305 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 305 A C 2.329 179.864 177.584 -0.082 0.000 1.182 305 A CA 2.014 53.895 52.037 -0.260 0.000 0.633 305 A CB -0.726 18.205 19.000 -0.116 0.000 0.819 305 A HN 0.416 nan 8.150 nan 0.000 0.448 306 A N -1.787 121.019 122.820 -0.023 0.000 2.119 306 A HA 0.161 4.481 4.320 -0.001 0.000 0.216 306 A C 1.202 178.799 177.584 0.022 0.000 1.152 306 A CA 1.216 53.274 52.037 0.036 0.000 0.708 306 A CB -0.358 18.723 19.000 0.136 0.000 0.805 306 A HN 0.559 nan 8.150 nan 0.000 0.460 307 K N -2.124 118.276 120.400 0.001 0.000 3.209 307 K HA -0.156 4.163 4.320 -0.001 0.000 0.289 307 K C -0.800 175.811 176.600 0.018 0.000 1.191 307 K CA 0.381 56.671 56.287 0.004 0.000 0.851 307 K CB -1.980 30.525 32.500 0.009 0.000 1.242 307 K HN 0.341 nan 8.250 nan 0.000 0.480 308 L N 1.981 123.225 121.223 0.035 0.000 2.543 308 L HA -0.063 4.277 4.340 -0.001 0.000 0.285 308 L C 1.061 177.945 176.870 0.023 0.000 1.236 308 L CA 1.126 55.989 54.840 0.038 0.000 0.871 308 L CB 0.133 42.234 42.059 0.070 0.000 1.121 308 L HN 0.172 nan 8.230 nan 0.000 0.501 309 Q N 1.065 120.872 119.800 0.012 0.000 2.342 309 Q HA 0.411 4.750 4.340 -0.001 0.000 0.267 309 Q C -0.420 175.574 176.000 -0.011 0.000 1.038 309 Q CA -0.952 54.852 55.803 0.001 0.000 0.832 309 Q CB 1.561 30.298 28.738 -0.003 0.000 1.323 309 Q HN 0.498 nan 8.270 nan 0.000 0.448 310 D N 0.544 120.937 120.400 -0.013 0.000 2.697 310 D HA -0.165 4.475 4.640 -0.001 0.000 0.235 310 D C -1.266 175.017 176.300 -0.028 0.000 1.167 310 D CA 0.227 54.213 54.000 -0.023 0.000 0.656 310 D CB -0.954 39.824 40.800 -0.038 0.000 1.025 310 D HN 0.675 nan 8.370 nan 0.000 0.419 311 C N 1.021 120.312 119.300 -0.014 0.000 2.585 311 C HA 0.517 4.977 4.460 -0.001 0.000 0.406 311 C C 0.847 175.830 174.990 -0.012 0.000 1.312 311 C CA -0.118 58.888 59.018 -0.019 0.000 1.924 311 C CB 0.328 28.067 27.740 -0.003 0.000 2.578 311 C HN 0.458 nan 8.230 nan 0.000 0.580 312 T N 5.866 120.405 114.554 -0.024 0.000 2.841 312 T HA 0.670 5.020 4.350 -0.001 0.000 0.283 312 T C -0.370 174.346 174.700 0.028 0.000 1.000 312 T CA -0.434 61.679 62.100 0.022 0.000 0.977 312 T CB 1.354 70.210 68.868 -0.020 0.000 0.979 312 T HN 0.772 nan 8.240 nan 0.000 0.446 313 M N 1.829 121.493 119.600 0.107 0.000 2.690 313 M HA 0.910 5.390 4.480 -0.001 0.000 0.302 313 M C -1.989 174.431 176.300 0.199 0.000 1.234 313 M CA -1.349 54.004 55.300 0.089 0.000 0.853 313 M CB 1.963 34.576 32.600 0.021 0.000 1.748 313 M HN 0.426 nan 8.290 nan 0.000 0.469 314 L N 1.883 123.183 121.223 0.128 0.000 2.436 314 L HA 0.822 5.161 4.340 -0.001 0.000 0.268 314 L C -1.796 175.080 176.870 0.009 0.000 0.974 314 L CA -0.431 54.460 54.840 0.084 0.000 0.826 314 L CB 2.361 44.488 42.059 0.112 0.000 1.291 314 L HN 0.706 nan 8.230 nan 0.000 0.406 315 V N 4.384 124.281 119.914 -0.029 0.000 2.638 315 V HA 0.605 4.725 4.120 -0.001 0.000 0.306 315 V C -0.774 175.187 176.094 -0.221 0.000 1.052 315 V CA -0.745 61.532 62.300 -0.038 0.000 0.885 315 V CB 2.115 34.011 31.823 0.122 0.000 0.999 315 V HN 0.791 nan 8.190 nan 0.000 0.424 316 N N 3.565 122.096 118.700 -0.281 0.000 2.609 316 N HA 0.456 5.196 4.740 -0.001 0.000 0.268 316 N C 0.513 175.946 175.510 -0.129 0.000 1.106 316 N CA 0.338 53.054 53.050 -0.556 0.000 0.823 316 N CB 2.246 40.216 38.487 -0.863 0.000 1.263 316 N HN 1.057 nan 8.380 nan 0.000 0.533 317 G N 3.226 112.097 108.800 0.117 0.000 2.611 317 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.301 317 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.301 317 G C 0.470 175.249 174.900 -0.203 0.000 1.233 317 G CA 0.877 45.998 45.100 0.034 0.000 0.993 317 G HN 0.676 nan 8.290 nan 0.000 0.553 318 D N 1.166 121.371 120.400 -0.325 0.000 2.336 318 D HA 0.089 4.729 4.640 -0.001 0.000 0.229 318 D C 0.202 176.389 176.300 -0.189 0.000 1.061 318 D CA 0.647 54.287 54.000 -0.599 0.000 0.875 318 D CB -0.056 40.367 40.800 -0.628 0.000 0.904 318 D HN 0.393 nan 8.370 nan 0.000 0.525 319 D N 0.665 121.008 120.400 -0.095 0.000 2.232 319 D HA 0.359 4.999 4.640 -0.001 0.000 0.242 319 D C -0.939 175.359 176.300 -0.003 0.000 1.093 319 D CA -0.559 53.430 54.000 -0.019 0.000 0.845 319 D CB 1.666 42.444 40.800 -0.036 0.000 1.124 319 D HN 0.079 nan 8.370 nan 0.000 0.467 320 L N 4.408 125.671 121.223 0.068 0.000 2.436 320 L HA 0.557 4.897 4.340 -0.001 0.000 0.268 320 L C -1.855 175.034 176.870 0.031 0.000 0.974 320 L CA -0.651 54.236 54.840 0.077 0.000 0.826 320 L CB 2.009 44.177 42.059 0.183 0.000 1.291 320 L HN 0.123 nan 8.230 nan 0.000 0.406 321 V N 5.913 125.796 119.914 -0.052 0.000 2.686 321 V HA 0.838 4.958 4.120 -0.001 0.000 0.306 321 V C -1.646 174.296 176.094 -0.253 0.000 1.065 321 V CA -0.138 62.065 62.300 -0.161 0.000 0.894 321 V CB 2.270 34.034 31.823 -0.099 0.000 1.004 321 V HN 0.899 nan 8.190 nan 0.000 0.424 322 V N 7.424 127.001 119.914 -0.563 0.000 2.735 322 V HA 0.742 4.862 4.120 -0.001 0.000 0.310 322 V C -1.111 174.713 176.094 -0.451 0.000 1.061 322 V CA -0.475 61.519 62.300 -0.510 0.000 0.913 322 V CB 2.011 33.448 31.823 -0.643 0.000 1.005 322 V HN 0.837 nan 8.190 nan 0.000 0.428 323 I N 6.308 126.757 120.570 -0.202 0.000 2.498 323 I HA 0.730 4.900 4.170 -0.001 0.000 0.290 323 I C -0.088 175.972 176.117 -0.096 0.000 1.032 323 I CA -0.411 60.837 61.300 -0.087 0.000 1.073 323 I CB 1.769 39.776 38.000 0.012 0.000 1.251 323 I HN 1.092 nan 8.210 nan 0.000 0.426 324 C N 2.400 121.646 119.300 -0.089 0.000 3.336 324 C HA 0.573 5.032 4.460 -0.001 0.000 0.352 324 C C -0.664 174.263 174.990 -0.105 0.000 1.567 324 C CA -0.893 58.079 59.018 -0.076 0.000 1.328 324 C CB 1.866 29.594 27.740 -0.021 0.000 1.922 324 C HN 0.633 nan 8.230 nan 0.000 0.439 325 E N 1.804 121.958 120.200 -0.076 0.000 2.259 325 E HA 0.294 4.643 4.350 -0.001 0.000 0.281 325 E C 0.011 176.593 176.600 -0.030 0.000 1.037 325 E CA 0.458 56.812 56.400 -0.077 0.000 0.854 325 E CB 1.707 31.371 29.700 -0.060 0.000 1.051 325 E HN 0.708 nan 8.360 nan 0.000 0.409 326 S N 1.828 117.520 115.700 -0.013 0.000 2.564 326 S HA 0.260 4.730 4.470 -0.001 0.000 0.278 326 S C 0.527 175.145 174.600 0.029 0.000 1.333 326 S CA 0.107 58.346 58.200 0.064 0.000 1.048 326 S CB 0.627 63.927 63.200 0.167 0.000 0.900 326 S HN 0.537 nan 8.310 nan 0.000 0.505 327 A N 3.373 126.217 122.820 0.040 0.000 2.503 327 A HA 0.669 4.989 4.320 -0.001 0.000 0.263 327 A C 0.832 178.425 177.584 0.015 0.000 1.258 327 A CA 0.252 52.299 52.037 0.017 0.000 0.936 327 A CB -0.619 18.390 19.000 0.015 0.000 1.070 327 A HN 1.793 nan 8.150 nan 0.000 0.522 328 G N -2.137 106.678 108.800 0.025 0.000 2.428 328 G HA2 0.102 4.062 3.960 -0.001 0.000 0.681 328 G HA3 0.102 4.062 3.960 -0.001 0.000 0.681 328 G C 0.313 175.234 174.900 0.034 0.000 1.340 328 G CA -0.058 45.044 45.100 0.004 0.000 0.915 328 G HN 0.129 nan 8.290 nan 0.000 0.645 329 T N -0.264 114.289 114.554 -0.002 0.000 2.708 329 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 329 T C 2.264 176.998 174.700 0.057 0.000 1.037 329 T CA 2.347 64.467 62.100 0.034 0.000 1.146 329 T CB -0.208 68.644 68.868 -0.027 0.000 0.865 329 T HN 0.567 nan 8.240 nan 0.000 0.435 330 Q N -0.061 119.754 119.800 0.026 0.000 2.297 330 Q HA -0.089 4.250 4.340 -0.001 0.000 0.204 330 Q C 2.160 178.174 176.000 0.022 0.000 0.962 330 Q CA 0.862 56.678 55.803 0.021 0.000 0.879 330 Q CB 0.197 28.941 28.738 0.009 0.000 0.947 330 Q HN 0.587 nan 8.270 nan 0.000 0.462 331 E N -0.408 119.806 120.200 0.025 0.000 2.216 331 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 331 E C 0.939 177.554 176.600 0.024 0.000 0.973 331 E CA 0.443 56.855 56.400 0.020 0.000 0.851 331 E CB -0.104 29.606 29.700 0.015 0.000 0.804 331 E HN 0.273 nan 8.360 nan 0.000 0.477 332 D N 2.332 122.761 120.400 0.049 0.000 2.104 332 D HA -0.084 4.556 4.640 -0.001 0.000 0.194 332 D C 2.014 178.316 176.300 0.004 0.000 0.994 332 D CA 2.129 56.156 54.000 0.046 0.000 0.830 332 D CB -0.387 40.494 40.800 0.134 0.000 0.959 332 D HN 0.271 nan 8.370 nan 0.000 0.452 333 A N 0.963 123.799 122.820 0.027 0.000 1.892 333 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 333 A C 2.298 179.870 177.584 -0.019 0.000 1.188 333 A CA 2.765 54.803 52.037 0.002 0.000 0.631 333 A CB -0.834 18.179 19.000 0.022 0.000 0.822 333 A HN 0.268 nan 8.150 nan 0.000 0.447 334 A N -0.660 122.156 122.820 -0.006 0.000 1.929 334 A HA 0.295 4.615 4.320 -0.001 0.000 0.216 334 A C 2.463 180.040 177.584 -0.011 0.000 1.176 334 A CA 1.722 53.755 52.037 -0.006 0.000 0.628 334 A CB -0.870 18.131 19.000 0.001 0.000 0.816 334 A HN 1.053 nan 8.150 nan 0.000 0.444 335 A N -0.533 122.277 122.820 -0.017 0.000 1.933 335 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 335 A C 2.037 179.597 177.584 -0.039 0.000 1.175 335 A CA 1.624 53.652 52.037 -0.015 0.000 0.628 335 A CB -0.539 18.453 19.000 -0.013 0.000 0.814 335 A HN 0.459 nan 8.150 nan 0.000 0.444 336 L N -0.356 120.796 121.223 -0.119 0.000 2.131 336 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 336 L C 2.531 179.372 176.870 -0.048 0.000 1.092 336 L CA 1.613 56.322 54.840 -0.219 0.000 0.759 336 L CB -0.404 41.461 42.059 -0.323 0.000 0.903 336 L HN 0.333 nan 8.230 nan 0.000 0.435 337 R N -1.449 119.039 120.500 -0.019 0.000 2.090 337 R HA -0.026 4.313 4.340 -0.001 0.000 0.228 337 R C 2.258 178.575 176.300 0.027 0.000 1.110 337 R CA 1.040 57.148 56.100 0.014 0.000 0.973 337 R CB -0.482 29.819 30.300 0.001 0.000 0.869 337 R HN 0.409 nan 8.270 nan 0.000 0.440 338 A N 0.822 123.656 122.820 0.023 0.000 1.902 338 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 338 A C 1.948 179.547 177.584 0.026 0.000 1.181 338 A CA 1.166 53.212 52.037 0.016 0.000 0.623 338 A CB -0.632 18.377 19.000 0.016 0.000 0.818 338 A HN 0.392 nan 8.150 nan 0.000 0.443 339 F N 1.252 121.145 119.950 -0.096 0.000 2.134 339 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 339 F C 2.405 178.137 175.800 -0.114 0.000 1.097 339 F CA 2.203 60.137 58.000 -0.109 0.000 1.264 339 F CB -0.398 38.523 39.000 -0.131 0.000 1.001 339 F HN 0.202 nan 8.300 nan 0.000 0.479 340 T N 0.010 114.652 114.554 0.147 0.000 2.821 340 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 340 T C 1.651 176.335 174.700 -0.025 0.000 1.046 340 T CA 1.706 63.886 62.100 0.132 0.000 1.139 340 T CB -0.303 68.706 68.868 0.235 0.000 0.871 340 T HN 0.384 nan 8.240 nan 0.000 0.454 341 E N 1.127 121.294 120.200 -0.055 0.000 2.106 341 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 341 E C 2.528 179.002 176.600 -0.209 0.000 0.984 341 E CA 0.897 57.239 56.400 -0.097 0.000 0.806 341 E CB -0.201 29.456 29.700 -0.071 0.000 0.750 341 E HN 0.475 nan 8.360 nan 0.000 0.458 342 A N 1.303 123.942 122.820 -0.301 0.000 1.877 342 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 342 A C 2.158 179.342 177.584 -0.666 0.000 1.186 342 A CA 1.253 52.970 52.037 -0.533 0.000 0.620 342 A CB -0.313 18.389 19.000 -0.497 0.000 0.822 342 A HN 0.109 nan 8.150 nan 0.000 0.443 343 M N -0.186 119.107 119.600 -0.512 0.000 2.149 343 M HA -0.115 4.365 4.480 -0.001 0.000 0.261 343 M C 2.130 178.353 176.300 -0.128 0.000 1.064 343 M CA 1.982 57.096 55.300 -0.309 0.000 1.102 343 M CB -1.994 30.368 32.600 -0.397 0.000 1.369 343 M HN 0.437 nan 8.290 nan 0.000 0.408 344 T N 0.171 114.655 114.554 -0.116 0.000 2.821 344 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 344 T C 2.008 176.662 174.700 -0.077 0.000 1.046 344 T CA 1.062 63.135 62.100 -0.045 0.000 1.139 344 T CB -0.122 68.728 68.868 -0.029 0.000 0.871 344 T HN 0.393 nan 8.240 nan 0.000 0.454 345 R N 0.027 120.418 120.500 -0.182 0.000 2.075 345 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 345 R C 1.987 178.242 176.300 -0.075 0.000 1.126 345 R CA 1.137 57.135 56.100 -0.170 0.000 0.963 345 R CB -0.377 29.758 30.300 -0.274 0.000 0.858 345 R HN 0.541 nan 8.270 nan 0.000 0.435 346 Y N 0.392 120.637 120.300 -0.092 0.000 2.680 346 Y HA -0.083 4.467 4.550 -0.000 0.000 0.303 346 Y C 0.950 176.799 175.900 -0.085 0.000 1.166 346 Y CA -0.078 57.954 58.100 -0.113 0.000 1.344 346 Y CB 0.200 38.611 38.460 -0.080 0.000 1.002 346 Y HN 0.049 nan 8.280 nan 0.000 0.537 347 S N 0.174 115.919 115.700 0.074 0.000 3.968 347 S HA -0.163 4.306 4.470 -0.001 0.000 0.373 347 S C -0.221 174.402 174.600 0.039 0.000 0.974 347 S CA 0.256 58.488 58.200 0.053 0.000 1.124 347 S CB -1.373 61.843 63.200 0.027 0.000 0.862 347 S HN 0.577 nan 8.310 nan 0.000 0.492 348 A N 1.882 124.744 122.820 0.069 0.000 3.410 348 A HA 0.590 4.909 4.320 -0.001 0.000 0.276 348 A C -2.279 175.426 177.584 0.201 0.000 0.995 348 A CA -0.821 51.280 52.037 0.107 0.000 0.934 348 A CB 0.859 19.946 19.000 0.145 0.000 1.191 348 A HN 0.437 nan 8.150 nan 0.000 0.511 349 P HA 0.281 nan 4.420 nan 0.000 0.272 349 P C -2.908 174.477 177.300 0.141 0.000 1.223 349 P CA -1.019 62.155 63.100 0.123 0.000 0.784 349 P CB 0.411 32.124 31.700 0.021 0.000 0.923 350 P HA 0.125 nan 4.420 nan 0.000 0.282 350 P C 0.621 177.859 177.300 -0.104 0.000 1.249 350 P CA 0.048 63.071 63.100 -0.128 0.000 0.806 350 P CB 1.018 32.640 31.700 -0.130 0.000 0.984 351 G N 2.353 111.073 108.800 -0.134 0.000 2.648 351 G HA2 0.003 3.963 3.960 -0.001 0.000 0.217 351 G HA3 0.003 3.963 3.960 -0.001 0.000 0.217 351 G C -0.321 174.528 174.900 -0.086 0.000 1.386 351 G CA 0.075 45.128 45.100 -0.077 0.000 0.920 351 G HN 0.450 nan 8.290 nan 0.000 0.540 352 D N 2.443 122.788 120.400 -0.091 0.000 2.417 352 D HA 0.340 4.980 4.640 -0.001 0.000 0.250 352 D C -2.211 174.030 176.300 -0.099 0.000 1.166 352 D CA -0.973 52.982 54.000 -0.075 0.000 0.881 352 D CB 0.952 41.718 40.800 -0.056 0.000 1.164 352 D HN 0.003 nan 8.370 nan 0.000 0.467 353 P HA 0.117 nan 4.420 nan 0.000 0.265 353 P C -2.345 174.932 177.300 -0.038 0.000 1.193 353 P CA -0.832 62.240 63.100 -0.047 0.000 0.765 353 P CB -0.130 31.555 31.700 -0.024 0.000 0.823 354 P HA 0.196 nan 4.420 nan 0.000 0.284 354 P C -1.214 176.071 177.300 -0.025 0.000 1.253 354 P CA -0.376 62.728 63.100 0.006 0.000 0.800 354 P CB 1.001 32.750 31.700 0.081 0.000 0.961 355 Q N 2.655 122.451 119.800 -0.007 0.000 2.372 355 Q HA 0.622 4.961 4.340 -0.001 0.000 0.273 355 Q C -2.746 173.244 176.000 -0.017 0.000 1.078 355 Q CA -2.422 53.367 55.803 -0.022 0.000 0.806 355 Q CB 1.806 30.545 28.738 0.002 0.000 1.332 355 Q HN 0.285 nan 8.270 nan 0.000 0.435 356 P HA 0.156 nan 4.420 nan 0.000 0.271 356 P C -0.960 176.215 177.300 -0.210 0.000 1.216 356 P CA -0.034 62.988 63.100 -0.131 0.000 0.776 356 P CB 1.095 32.685 31.700 -0.183 0.000 0.881 357 E N 1.177 121.215 120.200 -0.270 0.000 2.266 357 E HA 0.381 4.730 4.350 -0.001 0.000 0.268 357 E C -0.946 175.507 176.600 -0.244 0.000 0.879 357 E CA -0.534 55.763 56.400 -0.171 0.000 0.762 357 E CB 1.109 30.793 29.700 -0.027 0.000 1.199 357 E HN 0.342 nan 8.360 nan 0.000 0.422 358 Y N 0.282 120.726 120.300 0.240 0.000 2.527 358 Y HA 0.288 4.837 4.550 -0.001 0.000 0.247 358 Y C -0.132 176.033 175.900 0.442 0.000 1.138 358 Y CA -0.544 57.761 58.100 0.342 0.000 1.228 358 Y CB 1.140 39.703 38.460 0.173 0.000 1.252 358 Y HN 0.314 nan 8.280 nan 0.000 0.531 359 D N 0.568 121.156 120.400 0.313 0.000 2.471 359 D HA 0.117 4.757 4.640 -0.001 0.000 0.245 359 D C 0.771 176.888 176.300 -0.305 0.000 1.116 359 D CA -0.362 53.692 54.000 0.091 0.000 0.853 359 D CB 1.464 42.304 40.800 0.067 0.000 1.123 359 D HN 0.069 nan 8.370 nan 0.000 0.540 360 L N 4.020 124.714 121.223 -0.882 0.000 2.137 360 L HA -0.117 4.222 4.340 -0.001 0.000 0.213 360 L C 1.716 178.264 176.870 -0.537 0.000 1.085 360 L CA 1.963 56.089 54.840 -1.189 0.000 0.760 360 L CB -0.429 40.649 42.059 -1.636 0.000 0.893 360 L HN 0.672 nan 8.230 nan 0.000 0.434 361 E N -1.338 118.664 120.200 -0.331 0.000 2.268 361 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 361 E C 1.716 178.233 176.600 -0.138 0.000 0.995 361 E CA 0.456 56.741 56.400 -0.190 0.000 0.836 361 E CB 0.064 29.701 29.700 -0.106 0.000 0.763 361 E HN 0.396 nan 8.360 nan 0.000 0.491 362 L N 0.822 121.966 121.223 -0.133 0.000 2.558 362 L HA 0.174 4.514 4.340 -0.001 0.000 0.225 362 L C 0.541 177.364 176.870 -0.078 0.000 1.128 362 L CA 0.587 55.382 54.840 -0.076 0.000 0.868 362 L CB 0.019 42.058 42.059 -0.035 0.000 1.006 362 L HN 0.104 nan 8.230 nan 0.000 0.454 363 I N 0.217 120.710 120.570 -0.128 0.000 2.322 363 I HA 0.056 4.226 4.170 -0.001 0.000 0.292 363 I C 0.071 176.141 176.117 -0.078 0.000 1.060 363 I CA 0.050 61.289 61.300 -0.102 0.000 1.309 363 I CB 0.436 38.349 38.000 -0.146 0.000 1.415 363 I HN -0.031 nan 8.210 nan 0.000 0.492 364 T N 4.787 119.318 114.554 -0.039 0.000 2.744 364 T HA 0.289 4.638 4.350 -0.001 0.000 0.291 364 T C -0.085 174.610 174.700 -0.007 0.000 0.957 364 T CA -0.347 61.741 62.100 -0.021 0.000 1.002 364 T CB 1.006 69.869 68.868 -0.009 0.000 0.919 364 T HN 0.531 nan 8.240 nan 0.000 0.468 365 S N 1.462 117.159 115.700 -0.005 0.000 2.619 365 S HA 0.376 4.846 4.470 -0.001 0.000 0.280 365 S C 0.202 174.810 174.600 0.013 0.000 1.150 365 S CA -0.581 57.617 58.200 -0.003 0.000 0.978 365 S CB 0.269 63.453 63.200 -0.028 0.000 1.041 365 S HN 0.957 nan 8.310 nan 0.000 0.485 366 C N 3.350 122.662 119.300 0.021 0.000 4.432 366 C HA -0.178 4.281 4.460 -0.001 0.000 0.294 366 C C 1.190 176.238 174.990 0.097 0.000 1.398 366 C CA 0.724 59.773 59.018 0.051 0.000 1.988 366 C CB -3.180 24.582 27.740 0.037 0.000 1.251 366 C HN 1.490 nan 8.230 nan 0.000 0.791 367 S N -2.305 113.438 115.700 0.072 0.000 3.146 367 S HA -0.211 4.259 4.470 -0.001 0.000 0.285 367 S C 0.297 174.946 174.600 0.082 0.000 1.293 367 S CA 1.349 59.591 58.200 0.070 0.000 1.137 367 S CB -1.092 62.162 63.200 0.090 0.000 1.357 367 S HN 1.034 nan 8.310 nan 0.000 0.678 368 S N 2.211 117.970 115.700 0.099 0.000 2.689 368 S HA 0.805 5.274 4.470 -0.001 0.000 0.306 368 S C -0.214 174.415 174.600 0.048 0.000 1.104 368 S CA -0.717 57.559 58.200 0.128 0.000 0.973 368 S CB 1.644 64.974 63.200 0.216 0.000 1.121 368 S HN 0.647 nan 8.310 nan 0.000 0.523 369 N N -0.880 117.839 118.700 0.032 0.000 2.598 369 N HA 0.289 5.029 4.740 -0.001 0.000 0.263 369 N C -1.637 173.820 175.510 -0.089 0.000 1.254 369 N CA -0.556 52.467 53.050 -0.045 0.000 0.863 369 N CB 0.878 39.329 38.487 -0.061 0.000 1.586 369 N HN 0.320 nan 8.380 nan 0.000 0.491 370 V N 0.561 120.389 119.914 -0.145 0.000 2.775 370 V HA 0.465 4.585 4.120 -0.001 0.000 0.299 370 V C 0.626 176.592 176.094 -0.213 0.000 1.062 370 V CA 0.073 62.261 62.300 -0.187 0.000 1.063 370 V CB 0.990 32.692 31.823 -0.201 0.000 0.994 370 V HN 0.864 nan 8.190 nan 0.000 0.483 371 S N 1.949 117.451 115.700 -0.330 0.000 2.819 371 S HA 0.850 5.320 4.470 -0.001 0.000 0.299 371 S C -1.201 173.304 174.600 -0.159 0.000 1.192 371 S CA -0.480 57.568 58.200 -0.253 0.000 0.847 371 S CB 2.062 65.096 63.200 -0.278 0.000 1.224 371 S HN 0.559 nan 8.310 nan 0.000 0.537 372 V N 0.511 120.400 119.914 -0.042 0.000 2.876 372 V HA 1.014 5.134 4.120 -0.001 0.000 0.312 372 V C 0.086 176.133 176.094 -0.079 0.000 1.085 372 V CA -0.467 61.740 62.300 -0.155 0.000 0.945 372 V CB 0.858 32.441 31.823 -0.401 0.000 1.017 372 V HN 1.140 nan 8.190 nan 0.000 0.428 373 A N 1.995 124.614 122.820 -0.336 0.000 2.566 373 A HA 0.973 5.293 4.320 -0.001 0.000 0.291 373 A C -1.485 175.580 177.584 -0.865 0.000 1.278 373 A CA -0.614 51.069 52.037 -0.590 0.000 0.711 373 A CB 1.648 20.101 19.000 -0.911 0.000 1.332 373 A HN 1.001 nan 8.150 nan 0.000 0.478 374 H N 0.267 118.991 119.070 -0.576 0.000 2.600 374 H HA 0.485 5.041 4.556 -0.001 0.000 0.357 374 H C -0.747 174.264 175.328 -0.528 0.000 1.106 374 H CA -0.416 55.321 56.048 -0.519 0.000 1.193 374 H CB 1.275 30.715 29.762 -0.535 0.000 1.594 374 H HN 0.782 nan 8.280 nan 0.000 0.526 375 D N 1.214 121.507 120.400 -0.179 0.000 2.398 375 D HA 0.151 4.790 4.640 -0.001 0.000 0.264 375 D C 1.395 177.739 176.300 0.074 0.000 1.263 375 D CA -0.166 53.792 54.000 -0.070 0.000 1.037 375 D CB 0.218 40.989 40.800 -0.048 0.000 1.101 375 D HN 0.508 nan 8.370 nan 0.000 0.551 376 A N -0.182 122.702 122.820 0.107 0.000 1.917 376 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 376 A C 2.074 179.732 177.584 0.122 0.000 1.182 376 A CA 2.773 54.893 52.037 0.138 0.000 0.633 376 A CB -1.214 17.837 19.000 0.085 0.000 0.819 376 A HN 0.666 nan 8.150 nan 0.000 0.448 377 S N -2.066 113.681 115.700 0.078 0.000 2.603 377 S HA 0.368 4.837 4.470 -0.001 0.000 0.220 377 S C 1.456 176.096 174.600 0.065 0.000 0.967 377 S CA 1.065 59.301 58.200 0.059 0.000 0.920 377 S CB -0.288 62.934 63.200 0.037 0.000 0.773 377 S HN 1.965 nan 8.310 nan 0.000 0.529 378 G N 1.440 110.296 108.800 0.092 0.000 2.225 378 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.254 378 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.254 378 G C 0.049 175.006 174.900 0.095 0.000 0.988 378 G CA 0.264 45.412 45.100 0.081 0.000 0.625 378 G HN 0.786 nan 8.290 nan 0.000 0.527 379 K N 1.250 121.677 120.400 0.045 0.000 2.485 379 K HA 0.278 4.598 4.320 -0.001 0.000 0.277 379 K C 0.690 177.250 176.600 -0.067 0.000 0.990 379 K CA -0.332 55.960 56.287 0.009 0.000 0.994 379 K CB 0.232 32.728 32.500 -0.008 0.000 0.906 379 K HN 0.372 nan 8.250 nan 0.000 0.488 380 R N 1.904 122.326 120.500 -0.131 0.000 2.543 380 R HA 0.185 4.525 4.340 -0.001 0.000 0.277 380 R C -0.791 175.295 176.300 -0.356 0.000 1.074 380 R CA -0.368 55.499 56.100 -0.387 0.000 1.076 380 R CB 0.971 31.036 30.300 -0.391 0.000 0.993 380 R HN 0.305 nan 8.270 nan 0.000 0.459 381 V N 4.519 124.154 119.914 -0.465 0.000 2.524 381 V HA 0.234 4.354 4.120 -0.001 0.000 0.297 381 V C -1.078 174.868 176.094 -0.246 0.000 1.035 381 V CA -0.905 61.234 62.300 -0.269 0.000 0.867 381 V CB 1.174 32.880 31.823 -0.196 0.000 1.004 381 V HN 0.608 nan 8.190 nan 0.000 0.426 382 Y N 5.199 125.489 120.300 -0.016 0.000 2.301 382 Y HA 0.674 5.224 4.550 -0.001 0.000 0.325 382 Y C 0.074 176.037 175.900 0.105 0.000 1.203 382 Y CA -0.173 57.932 58.100 0.008 0.000 1.255 382 Y CB 1.181 39.601 38.460 -0.067 0.000 1.232 382 Y HN 0.746 nan 8.280 nan 0.000 0.501 383 Y N -0.243 120.113 120.300 0.095 0.000 2.638 383 Y HA 0.601 5.150 4.550 -0.001 0.000 0.335 383 Y C -2.136 173.815 175.900 0.085 0.000 1.155 383 Y CA -1.839 56.296 58.100 0.058 0.000 1.046 383 Y CB 0.867 39.326 38.460 -0.002 0.000 1.303 383 Y HN 0.516 nan 8.280 nan 0.000 0.460 384 L N 2.503 123.760 121.223 0.057 0.000 2.307 384 L HA 0.639 4.979 4.340 -0.001 0.000 0.282 384 L C -0.293 176.714 176.870 0.228 0.000 1.051 384 L CA -0.085 54.779 54.840 0.041 0.000 0.804 384 L CB 1.710 43.832 42.059 0.107 0.000 1.197 384 L HN 1.075 nan 8.230 nan 0.000 0.431 385 T N 4.138 118.798 114.554 0.176 0.000 2.716 385 T HA 0.765 5.115 4.350 -0.001 0.000 0.286 385 T C -1.146 173.697 174.700 0.238 0.000 1.052 385 T CA -0.575 61.727 62.100 0.336 0.000 1.024 385 T CB 1.785 70.808 68.868 0.259 0.000 1.349 385 T HN 0.851 nan 8.240 nan 0.000 0.525 386 R N 0.391 120.970 120.500 0.132 0.000 2.741 386 R HA 0.467 4.806 4.340 -0.001 0.000 0.274 386 R C -1.545 174.627 176.300 -0.213 0.000 1.029 386 R CA -0.998 55.069 56.100 -0.055 0.000 0.880 386 R CB 0.324 30.535 30.300 -0.149 0.000 1.264 386 R HN 0.517 nan 8.270 nan 0.000 0.465 387 D N 1.582 121.844 120.400 -0.230 0.000 2.458 387 D HA 0.059 4.699 4.640 -0.001 0.000 0.243 387 D C -1.430 174.528 176.300 -0.571 0.000 1.146 387 D CA -1.299 52.512 54.000 -0.316 0.000 0.877 387 D CB 1.293 41.983 40.800 -0.184 0.000 1.176 387 D HN 0.347 nan 8.370 nan 0.000 0.461 388 P HA 0.034 nan 4.420 nan 0.000 0.255 388 P C 1.091 178.061 177.300 -0.550 0.000 1.248 388 P CA 0.076 62.523 63.100 -1.088 0.000 0.807 388 P CB 0.370 31.323 31.700 -1.245 0.000 1.150 389 T N -0.082 114.270 114.554 -0.338 0.000 2.622 389 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 389 T C 1.775 176.398 174.700 -0.128 0.000 1.047 389 T CA 2.419 64.413 62.100 -0.176 0.000 1.159 389 T CB -1.189 67.620 68.868 -0.098 0.000 0.863 389 T HN 0.176 nan 8.240 nan 0.000 0.422 390 T N 2.437 116.923 114.554 -0.114 0.000 2.674 390 T HA -0.065 4.285 4.350 -0.001 0.000 0.265 390 T C -0.548 174.100 174.700 -0.088 0.000 1.039 390 T CA 1.356 63.415 62.100 -0.069 0.000 1.150 390 T CB -1.302 67.558 68.868 -0.013 0.000 0.864 390 T HN 0.342 nan 8.240 nan 0.000 0.427 391 P HA -0.019 nan 4.420 nan 0.000 0.216 391 P C 1.515 178.831 177.300 0.026 0.000 1.153 391 P CA 0.976 64.055 63.100 -0.035 0.000 0.858 391 P CB -0.222 31.407 31.700 -0.118 0.000 0.789 392 L N -1.457 119.733 121.223 -0.054 0.000 2.109 392 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 392 L C 2.504 179.398 176.870 0.040 0.000 1.086 392 L CA 1.319 56.159 54.840 -0.001 0.000 0.760 392 L CB -1.172 40.846 42.059 -0.069 0.000 0.910 392 L HN -0.050 nan 8.230 nan 0.000 0.437 393 A N 0.632 123.464 122.820 0.019 0.000 1.865 393 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 393 A C 2.371 180.019 177.584 0.107 0.000 1.191 393 A CA 1.616 53.688 52.037 0.057 0.000 0.623 393 A CB -0.537 18.470 19.000 0.012 0.000 0.826 393 A HN 0.325 nan 8.150 nan 0.000 0.444 394 R N -0.497 120.036 120.500 0.055 0.000 2.120 394 R HA -0.081 4.258 4.340 -0.001 0.000 0.234 394 R C 2.368 178.815 176.300 0.246 0.000 1.123 394 R CA 1.101 57.258 56.100 0.095 0.000 0.975 394 R CB -0.490 29.811 30.300 0.000 0.000 0.866 394 R HN 0.531 nan 8.270 nan 0.000 0.446 395 A N 1.398 124.377 122.820 0.265 0.000 1.930 395 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 395 A C 2.382 180.177 177.584 0.351 0.000 1.175 395 A CA 1.504 53.794 52.037 0.420 0.000 0.627 395 A CB -0.440 18.819 19.000 0.433 0.000 0.815 395 A HN 0.373 nan 8.150 nan 0.000 0.443 396 A N -1.283 121.666 122.820 0.214 0.000 1.898 396 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 396 A C 2.092 179.798 177.584 0.203 0.000 1.181 396 A CA 1.273 53.399 52.037 0.148 0.000 0.620 396 A CB -0.869 18.198 19.000 0.111 0.000 0.819 396 A HN 0.803 nan 8.150 nan 0.000 0.442 397 W N 1.094 122.446 121.300 0.086 0.000 2.335 397 W HA -0.186 4.474 4.660 -0.001 0.000 0.311 397 W C 1.703 178.284 176.519 0.104 0.000 1.213 397 W CA 2.117 59.508 57.345 0.076 0.000 1.274 397 W CB -0.399 29.084 29.460 0.038 0.000 1.148 397 W HN 0.547 nan 8.180 nan 0.000 0.498 398 E N -0.978 119.481 120.200 0.430 0.000 2.338 398 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 398 E C 1.896 178.643 176.600 0.244 0.000 1.007 398 E CA 1.483 58.089 56.400 0.343 0.000 0.849 398 E CB -0.140 29.802 29.700 0.402 0.000 0.774 398 E HN 0.107 nan 8.360 nan 0.000 0.506 399 T N -0.018 114.685 114.554 0.249 0.000 3.023 399 T HA 0.011 4.361 4.350 -0.001 0.000 0.266 399 T C 1.732 176.482 174.700 0.084 0.000 1.093 399 T CA 0.977 63.184 62.100 0.178 0.000 1.129 399 T CB 0.164 69.144 68.868 0.187 0.000 0.899 399 T HN 0.210 nan 8.240 nan 0.000 0.491 400 A N 0.626 123.455 122.820 0.016 0.000 2.140 400 A HA 0.305 4.625 4.320 -0.001 0.000 0.209 400 A C 0.955 178.494 177.584 -0.074 0.000 1.181 400 A CA 0.086 52.079 52.037 -0.073 0.000 0.824 400 A CB 0.468 19.345 19.000 -0.205 0.000 0.879 400 A HN 0.118 nan 8.150 nan 0.000 0.480 401 R N 0.672 121.149 120.500 -0.038 0.000 2.518 401 R HA 0.270 4.610 4.340 -0.001 0.000 0.296 401 R C -1.300 175.102 176.300 0.170 0.000 1.080 401 R CA -0.486 55.641 56.100 0.045 0.000 0.922 401 R CB 0.508 30.791 30.300 -0.028 0.000 1.184 401 R HN 0.504 nan 8.270 nan 0.000 0.445 402 H N 0.709 119.838 119.070 0.098 0.000 2.913 402 H HA 0.084 4.639 4.556 -0.001 0.000 0.365 402 H C 0.108 175.510 175.328 0.123 0.000 1.155 402 H CA 1.233 57.354 56.048 0.121 0.000 1.417 402 H CB 1.324 31.137 29.762 0.085 0.000 1.386 402 H HN 0.360 nan 8.280 nan 0.000 0.614 403 T N 1.360 116.013 114.554 0.165 0.000 2.889 403 T HA 0.160 4.510 4.350 -0.001 0.000 0.315 403 T C -1.661 173.072 174.700 0.054 0.000 1.291 403 T CA -1.304 60.863 62.100 0.112 0.000 1.028 403 T CB 1.284 70.228 68.868 0.126 0.000 1.235 403 T HN 0.429 nan 8.240 nan 0.000 0.491 404 P HA 0.142 nan 4.420 nan 0.000 0.214 404 P C 0.422 177.716 177.300 -0.010 0.000 1.162 404 P CA 0.608 63.693 63.100 -0.024 0.000 0.879 404 P CB 0.098 31.774 31.700 -0.039 0.000 0.786 405 I N 1.190 121.744 120.570 -0.026 0.000 2.353 405 I HA 0.162 4.332 4.170 -0.001 0.000 0.293 405 I C 0.118 176.175 176.117 -0.101 0.000 0.992 405 I CA -1.032 60.231 61.300 -0.061 0.000 1.268 405 I CB 0.569 38.533 38.000 -0.060 0.000 1.387 405 I HN -0.146 nan 8.210 nan 0.000 0.478 406 N N 5.235 123.806 118.700 -0.215 0.000 2.918 406 N HA 0.053 4.793 4.740 -0.001 0.000 0.247 406 N C 1.203 176.398 175.510 -0.525 0.000 1.117 406 N CA 0.086 52.882 53.050 -0.424 0.000 1.005 406 N CB 0.923 38.958 38.487 -0.754 0.000 1.297 406 N HN 0.702 nan 8.380 nan 0.000 0.513 407 S N 1.404 116.961 115.700 -0.237 0.000 2.392 407 S HA -0.165 4.305 4.470 -0.001 0.000 0.232 407 S C 1.839 176.363 174.600 -0.127 0.000 1.041 407 S CA 0.638 58.760 58.200 -0.129 0.000 1.026 407 S CB -0.486 62.708 63.200 -0.009 0.000 0.845 407 S HN 0.770 nan 8.310 nan 0.000 0.465 408 W N 1.070 122.295 121.300 -0.125 0.000 2.363 408 W HA 0.026 4.685 4.660 -0.001 0.000 0.296 408 W C 1.784 178.223 176.519 -0.133 0.000 1.212 408 W CA 0.429 57.677 57.345 -0.162 0.000 1.260 408 W CB -1.095 28.035 29.460 -0.551 0.000 1.131 408 W HN 0.357 nan 8.180 nan 0.000 0.530 409 L N 2.911 123.486 121.223 -1.081 0.000 2.056 409 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 409 L C 2.671 179.359 176.870 -0.304 0.000 1.078 409 L CA 2.740 57.087 54.840 -0.823 0.000 0.749 409 L CB -1.377 39.974 42.059 -1.179 0.000 0.901 409 L HN 0.050 nan 8.230 nan 0.000 0.433 410 G N -0.649 107.987 108.800 -0.274 0.000 2.440 410 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 410 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 410 G C 1.482 176.393 174.900 0.017 0.000 1.154 410 G CA 0.844 45.870 45.100 -0.124 0.000 0.767 410 G HN 0.447 nan 8.290 nan 0.000 0.552 411 N N 0.531 119.302 118.700 0.118 0.000 2.188 411 N HA -0.004 4.736 4.740 -0.001 0.000 0.184 411 N C 2.265 177.926 175.510 0.251 0.000 1.018 411 N CA 0.616 53.863 53.050 0.328 0.000 0.858 411 N CB -0.175 38.572 38.487 0.433 0.000 0.989 411 N HN 0.336 nan 8.380 nan 0.000 0.426 412 I N 0.932 121.614 120.570 0.186 0.000 2.286 412 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 412 I C 1.997 178.175 176.117 0.101 0.000 1.115 412 I CA 0.894 62.284 61.300 0.151 0.000 1.392 412 I CB -0.114 38.037 38.000 0.251 0.000 1.065 412 I HN 0.054 nan 8.210 nan 0.000 0.418 413 I N -0.232 120.396 120.570 0.096 0.000 2.193 413 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 413 I C 2.476 178.682 176.117 0.147 0.000 1.084 413 I CA 1.129 62.503 61.300 0.122 0.000 1.365 413 I CB -0.227 37.825 38.000 0.086 0.000 1.064 413 I HN 0.186 nan 8.210 nan 0.000 0.410 414 M N -0.517 119.101 119.600 0.030 0.000 2.229 414 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 414 M C 1.309 177.446 176.300 -0.271 0.000 1.063 414 M CA 1.774 56.995 55.300 -0.131 0.000 1.114 414 M CB -0.925 31.467 32.600 -0.346 0.000 1.387 414 M HN 0.229 nan 8.290 nan 0.000 0.420 415 Y N -0.789 119.511 120.300 -0.000 0.000 2.681 415 Y HA 0.451 5.001 4.550 -0.001 0.000 0.267 415 Y C 1.859 177.520 175.900 -0.398 0.000 1.166 415 Y CA -0.165 57.824 58.100 -0.184 0.000 1.209 415 Y CB -0.585 37.713 38.460 -0.270 0.000 1.161 415 Y HN 0.175 nan 8.280 nan 0.000 0.534 416 A N 1.364 124.018 122.820 -0.276 0.000 1.915 416 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 416 A C -0.413 176.921 177.584 -0.417 0.000 1.198 416 A CA 1.907 53.747 52.037 -0.329 0.000 0.647 416 A CB -1.537 17.292 19.000 -0.284 0.000 0.825 416 A HN 0.283 nan 8.150 nan 0.000 0.456 417 P HA 0.027 nan 4.420 nan 0.000 0.237 417 P C 0.562 177.602 177.300 -0.434 0.000 1.178 417 P CA 1.200 64.022 63.100 -0.463 0.000 0.766 417 P CB -0.547 30.876 31.700 -0.461 0.000 0.876 418 T N -2.455 111.858 114.554 -0.403 0.000 2.918 418 T HA 0.103 4.452 4.350 -0.001 0.000 0.302 418 T C 1.160 175.495 174.700 -0.609 0.000 1.045 418 T CA -0.671 61.160 62.100 -0.448 0.000 1.114 418 T CB 0.606 68.990 68.868 -0.807 0.000 0.965 418 T HN -0.193 nan 8.240 nan 0.000 0.540 419 L N 2.097 122.905 121.223 -0.692 0.000 2.013 419 L HA -0.051 4.289 4.340 -0.001 0.000 0.212 419 L C 2.306 178.874 176.870 -0.503 0.000 1.073 419 L CA 1.793 56.159 54.840 -0.790 0.000 0.753 419 L CB -1.075 40.409 42.059 -0.958 0.000 0.890 419 L HN 0.936 nan 8.230 nan 0.000 0.432 420 W N -1.273 119.827 121.300 -0.334 0.000 2.476 420 W HA 0.193 4.853 4.660 -0.000 0.000 0.281 420 W C 1.932 178.305 176.519 -0.245 0.000 1.230 420 W CA 0.670 57.844 57.345 -0.286 0.000 1.287 420 W CB -1.237 28.089 29.460 -0.223 0.000 1.108 420 W HN 0.314 nan 8.180 nan 0.000 0.567 421 A N 1.646 124.025 122.820 -0.734 0.000 2.016 421 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 421 A C 2.225 179.639 177.584 -0.282 0.000 1.162 421 A CA 0.967 52.724 52.037 -0.468 0.000 0.662 421 A CB -0.541 18.035 19.000 -0.706 0.000 0.812 421 A HN 0.252 nan 8.150 nan 0.000 0.450 422 R N -0.767 119.477 120.500 -0.426 0.000 2.055 422 R HA 0.062 4.402 4.340 -0.001 0.000 0.228 422 R C 2.236 178.258 176.300 -0.463 0.000 1.143 422 R CA 1.698 57.527 56.100 -0.451 0.000 0.945 422 R CB -0.386 29.508 30.300 -0.677 0.000 0.841 422 R HN 0.459 nan 8.270 nan 0.000 0.429 423 M N -0.088 119.104 119.600 -0.680 0.000 2.175 423 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 423 M C 1.968 178.160 176.300 -0.180 0.000 1.063 423 M CA 1.618 56.560 55.300 -0.596 0.000 1.119 423 M CB -0.012 32.246 32.600 -0.570 0.000 1.377 423 M HN 0.164 nan 8.290 nan 0.000 0.415 424 I N -1.408 118.931 120.570 -0.385 0.000 3.132 424 I HA -0.099 4.071 4.170 -0.001 0.000 0.255 424 I C 1.962 177.878 176.117 -0.335 0.000 1.118 424 I CA 0.094 60.919 61.300 -0.792 0.000 1.463 424 I CB -0.185 37.266 38.000 -0.916 0.000 1.356 424 I HN 0.080 nan 8.210 nan 0.000 0.463 425 L N 0.481 121.677 121.223 -0.046 0.000 2.027 425 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 425 L C 2.504 179.620 176.870 0.411 0.000 1.074 425 L CA 2.030 57.025 54.840 0.257 0.000 0.745 425 L CB -0.631 41.630 42.059 0.337 0.000 0.898 425 L HN 0.191 nan 8.230 nan 0.000 0.433 426 M N -1.683 118.117 119.600 0.333 0.000 2.086 426 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 426 M C 2.067 178.804 176.300 0.728 0.000 1.067 426 M CA 2.135 57.732 55.300 0.495 0.000 1.116 426 M CB -0.531 32.182 32.600 0.188 0.000 1.348 426 M HN 0.251 nan 8.290 nan 0.000 0.407 427 T N -1.302 113.649 114.554 0.662 0.000 2.708 427 T HA -0.212 4.137 4.350 -0.001 0.000 0.266 427 T C 1.722 176.710 174.700 0.480 0.000 1.037 427 T CA 1.384 63.905 62.100 0.701 0.000 1.146 427 T CB -0.615 68.702 68.868 0.749 0.000 0.865 427 T HN 0.485 nan 8.240 nan 0.000 0.435 428 H N 0.038 119.250 119.070 0.237 0.000 2.290 428 H HA -0.084 4.471 4.556 -0.000 0.000 0.298 428 H C 2.018 177.220 175.328 -0.209 0.000 1.087 428 H CA 1.756 57.807 56.048 0.005 0.000 1.291 428 H CB -0.323 29.263 29.762 -0.295 0.000 1.369 428 H HN 0.401 nan 8.280 nan 0.000 0.492 429 F N -0.529 119.365 119.950 -0.094 0.000 2.325 429 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 429 F C 2.356 178.009 175.800 -0.247 0.000 1.090 429 F CA 0.355 58.097 58.000 -0.430 0.000 1.392 429 F CB -0.367 38.058 39.000 -0.958 0.000 1.053 429 F HN 0.090 nan 8.300 nan 0.000 0.521 430 F N 0.413 120.462 119.950 0.165 0.000 2.186 430 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 430 F C 2.759 178.584 175.800 0.042 0.000 1.090 430 F CA 1.484 59.584 58.000 0.168 0.000 1.307 430 F CB -0.798 38.389 39.000 0.311 0.000 1.019 430 F HN -0.056 nan 8.300 nan 0.000 0.489 431 S N -0.058 115.721 115.700 0.132 0.000 2.423 431 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 431 S C 1.954 176.523 174.600 -0.053 0.000 1.014 431 S CA 1.051 59.262 58.200 0.018 0.000 0.965 431 S CB -0.893 62.305 63.200 -0.003 0.000 0.785 431 S HN 0.401 nan 8.310 nan 0.000 0.495 432 I N 0.590 121.075 120.570 -0.140 0.000 2.193 432 I HA -0.084 4.085 4.170 -0.001 0.000 0.240 432 I C 2.264 178.351 176.117 -0.049 0.000 1.084 432 I CA 0.701 61.915 61.300 -0.143 0.000 1.365 432 I CB -0.391 37.459 38.000 -0.251 0.000 1.064 432 I HN 0.245 nan 8.210 nan 0.000 0.410 433 L N 0.115 121.312 121.223 -0.042 0.000 2.043 433 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 433 L C 2.363 179.247 176.870 0.023 0.000 1.075 433 L CA 1.704 56.539 54.840 -0.007 0.000 0.752 433 L CB -1.138 40.876 42.059 -0.075 0.000 0.891 433 L HN 0.190 nan 8.230 nan 0.000 0.432 434 L N -0.592 120.656 121.223 0.042 0.000 1.990 434 L HA -0.221 4.119 4.340 -0.001 0.000 0.213 434 L C 2.559 179.445 176.870 0.026 0.000 1.072 434 L CA 2.325 57.199 54.840 0.055 0.000 0.755 434 L CB -1.421 40.675 42.059 0.062 0.000 0.889 434 L HN 0.304 nan 8.230 nan 0.000 0.432 435 A N -1.796 121.028 122.820 0.007 0.000 1.897 435 A HA -0.202 4.118 4.320 -0.001 0.000 0.215 435 A C 2.124 179.712 177.584 0.006 0.000 1.181 435 A CA 1.283 53.320 52.037 -0.001 0.000 0.620 435 A CB -0.434 18.557 19.000 -0.016 0.000 0.821 435 A HN 0.594 nan 8.150 nan 0.000 0.443 436 Q N -1.034 118.773 119.800 0.011 0.000 2.291 436 Q HA -0.074 4.266 4.340 -0.001 0.000 0.205 436 Q C -0.555 175.460 176.000 0.025 0.000 0.970 436 Q CA 0.827 56.642 55.803 0.021 0.000 0.876 436 Q CB -0.035 28.726 28.738 0.038 0.000 0.935 436 Q HN 0.709 nan 8.270 nan 0.000 0.455 437 E N -0.374 119.844 120.200 0.029 0.000 2.372 437 E HA -0.223 4.127 4.350 -0.001 0.000 0.254 437 E C -0.532 176.094 176.600 0.042 0.000 1.102 437 E CA 0.182 56.603 56.400 0.035 0.000 0.740 437 E CB -1.298 28.418 29.700 0.027 0.000 1.292 437 E HN 0.466 nan 8.360 nan 0.000 0.394 438 Q N -0.087 119.743 119.800 0.050 0.000 2.141 438 Q HA 0.135 4.475 4.340 -0.001 0.000 0.248 438 Q C 1.215 177.252 176.000 0.063 0.000 0.834 438 Q CA -0.477 55.362 55.803 0.060 0.000 1.096 438 Q CB 0.504 29.287 28.738 0.075 0.000 1.189 438 Q HN 0.143 nan 8.270 nan 0.000 0.471 439 L N 0.875 122.136 121.223 0.063 0.000 2.043 439 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 439 L C 1.971 178.890 176.870 0.082 0.000 1.075 439 L CA 2.028 56.914 54.840 0.077 0.000 0.752 439 L CB -0.281 41.846 42.059 0.113 0.000 0.891 439 L HN 0.292 nan 8.230 nan 0.000 0.432 440 E N -0.927 119.317 120.200 0.075 0.000 2.299 440 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 440 E C 0.881 177.522 176.600 0.068 0.000 0.998 440 E CA 0.088 56.531 56.400 0.072 0.000 0.851 440 E CB 0.153 29.889 29.700 0.061 0.000 0.795 440 E HN 0.190 nan 8.360 nan 0.000 0.492 441 K N 0.773 121.215 120.400 0.069 0.000 2.416 441 K HA 0.227 4.547 4.320 -0.001 0.000 0.283 441 K C -0.680 175.966 176.600 0.077 0.000 1.037 441 K CA -0.169 56.160 56.287 0.071 0.000 0.995 441 K CB 0.706 33.251 32.500 0.076 0.000 0.938 441 K HN 0.025 nan 8.250 nan 0.000 0.475 442 A N 5.001 127.865 122.820 0.073 0.000 2.371 442 A HA 0.436 4.756 4.320 -0.001 0.000 0.257 442 A C -0.577 177.049 177.584 0.070 0.000 1.089 442 A CA -0.438 51.641 52.037 0.070 0.000 0.794 442 A CB 0.256 19.299 19.000 0.072 0.000 1.029 442 A HN 0.747 nan 8.150 nan 0.000 0.488 443 L N 1.184 122.433 121.223 0.042 0.000 2.371 443 L HA 0.402 4.742 4.340 -0.001 0.000 0.262 443 L C -1.047 175.811 176.870 -0.020 0.000 1.006 443 L CA -1.053 53.796 54.840 0.016 0.000 0.818 443 L CB 2.202 44.242 42.059 -0.031 0.000 1.354 443 L HN 0.553 nan 8.230 nan 0.000 0.415 444 D N 1.309 121.702 120.400 -0.011 0.000 2.249 444 D HA 0.440 5.080 4.640 -0.001 0.000 0.246 444 D C -0.454 175.778 176.300 -0.114 0.000 1.114 444 D CA -0.048 53.946 54.000 -0.010 0.000 0.854 444 D CB 1.395 42.236 40.800 0.068 0.000 1.132 444 D HN 0.570 nan 8.370 nan 0.000 0.461 445 C N 1.357 120.581 119.300 -0.126 0.000 3.161 445 C HA 0.858 5.318 4.460 -0.001 0.000 0.330 445 C C -0.798 174.131 174.990 -0.102 0.000 1.396 445 C CA -0.902 58.006 59.018 -0.183 0.000 1.536 445 C CB 1.348 28.924 27.740 -0.273 0.000 1.978 445 C HN 0.667 nan 8.230 nan 0.000 0.454 446 Q N 0.566 120.305 119.800 -0.102 0.000 2.423 446 Q HA 0.860 5.199 4.340 -0.001 0.000 0.278 446 Q C -1.700 174.258 176.000 -0.071 0.000 1.097 446 Q CA -0.703 55.075 55.803 -0.042 0.000 0.809 446 Q CB 2.095 30.819 28.738 -0.023 0.000 1.391 446 Q HN 0.799 nan 8.270 nan 0.000 0.428 447 I N 2.238 122.781 120.570 -0.046 0.000 2.512 447 I HA 0.255 4.424 4.170 -0.001 0.000 0.287 447 I C -0.869 175.292 176.117 0.073 0.000 1.069 447 I CA -0.871 60.343 61.300 -0.143 0.000 1.056 447 I CB 1.376 39.056 38.000 -0.533 0.000 1.229 447 I HN 0.825 nan 8.210 nan 0.000 0.429 448 Y N 5.360 125.724 120.300 0.106 0.000 3.108 448 Y HA -0.328 4.221 4.550 -0.001 0.000 0.208 448 Y C 1.594 177.503 175.900 0.014 0.000 1.245 448 Y CA 0.284 58.443 58.100 0.098 0.000 1.171 448 Y CB -1.130 37.407 38.460 0.128 0.000 1.331 448 Y HN 1.060 nan 8.280 nan 0.000 0.534 449 G N -1.414 107.492 108.800 0.176 0.000 2.347 449 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.247 449 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.247 449 G C 0.317 175.248 174.900 0.051 0.000 1.037 449 G CA 0.059 45.216 45.100 0.095 0.000 0.622 449 G HN 1.408 nan 8.290 nan 0.000 0.521 450 A N -0.341 122.514 122.820 0.058 0.000 2.340 450 A HA 0.620 4.939 4.320 -0.001 0.000 0.268 450 A C 0.739 178.174 177.584 -0.248 0.000 1.100 450 A CA 0.561 52.480 52.037 -0.196 0.000 0.803 450 A CB 0.789 19.578 19.000 -0.352 0.000 1.043 450 A HN 1.696 nan 8.150 nan 0.000 0.488 451 C N 2.280 121.323 119.300 -0.429 0.000 2.350 451 C HA 0.831 5.290 4.460 -0.001 0.000 0.348 451 C C -1.000 173.588 174.990 -0.669 0.000 1.260 451 C CA -0.550 58.285 59.018 -0.306 0.000 1.966 451 C CB -0.950 26.741 27.740 -0.081 0.000 2.380 451 C HN 0.663 nan 8.230 nan 0.000 0.535 452 Y N 2.276 122.348 120.300 -0.381 0.000 2.570 452 Y HA 0.545 5.095 4.550 -0.001 0.000 0.345 452 Y C 0.342 176.086 175.900 -0.261 0.000 1.014 452 Y CA -0.558 57.278 58.100 -0.439 0.000 1.063 452 Y CB 1.865 40.032 38.460 -0.488 0.000 1.272 452 Y HN 0.603 nan 8.280 nan 0.000 0.477 453 S N 2.361 118.032 115.700 -0.049 0.000 2.456 453 S HA 0.771 5.241 4.470 -0.001 0.000 0.316 453 S C -1.092 173.542 174.600 0.057 0.000 1.089 453 S CA -0.349 57.873 58.200 0.038 0.000 1.101 453 S CB -0.113 63.145 63.200 0.098 0.000 0.995 453 S HN 0.514 nan 8.310 nan 0.000 0.468 454 I N 3.394 123.989 120.570 0.041 0.000 2.619 454 I HA 0.332 4.502 4.170 -0.001 0.000 0.292 454 I C -0.332 175.819 176.117 0.056 0.000 1.100 454 I CA -0.566 60.769 61.300 0.058 0.000 1.043 454 I CB 2.290 40.313 38.000 0.038 0.000 1.239 454 I HN 0.528 nan 8.210 nan 0.000 0.420 455 E N 6.916 127.164 120.200 0.080 0.000 2.194 455 E HA 0.165 4.514 4.350 -0.001 0.000 0.284 455 E C -1.746 174.918 176.600 0.107 0.000 1.035 455 E CA -1.543 54.908 56.400 0.085 0.000 0.836 455 E CB 1.234 30.985 29.700 0.085 0.000 1.070 455 E HN 0.295 nan 8.360 nan 0.000 0.401 456 P HA -0.214 nan 4.420 nan 0.000 0.216 456 P C 0.860 178.316 177.300 0.259 0.000 1.154 456 P CA 1.291 64.478 63.100 0.144 0.000 0.865 456 P CB 0.179 31.891 31.700 0.019 0.000 0.789 457 L N -1.312 120.039 121.223 0.213 0.000 2.633 457 L HA -0.083 4.256 4.340 -0.001 0.000 0.235 457 L C 1.030 177.995 176.870 0.158 0.000 1.163 457 L CA 0.959 55.931 54.840 0.219 0.000 0.859 457 L CB -0.662 41.493 42.059 0.160 0.000 0.973 457 L HN -0.063 nan 8.230 nan 0.000 0.451 458 D N -0.990 119.497 120.400 0.145 0.000 2.369 458 D HA 0.029 4.669 4.640 -0.001 0.000 0.211 458 D C 1.941 178.311 176.300 0.116 0.000 1.077 458 D CA 0.024 54.085 54.000 0.101 0.000 0.842 458 D CB 0.569 41.418 40.800 0.082 0.000 0.947 458 D HN 0.074 nan 8.370 nan 0.000 0.509 459 L N 1.296 122.628 121.223 0.182 0.000 2.046 459 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 459 L C -0.649 176.327 176.870 0.177 0.000 1.077 459 L CA 1.884 56.850 54.840 0.209 0.000 0.747 459 L CB -1.669 40.583 42.059 0.322 0.000 0.896 459 L HN 0.028 nan 8.230 nan 0.000 0.432 460 P HA -0.182 nan 4.420 nan 0.000 0.215 460 P C 1.568 178.921 177.300 0.088 0.000 1.157 460 P CA 1.267 64.406 63.100 0.064 0.000 0.868 460 P CB 0.067 31.665 31.700 -0.171 0.000 0.788 461 Q N -0.628 119.175 119.800 0.005 0.000 2.020 461 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 461 Q C 2.245 178.245 176.000 -0.001 0.000 0.982 461 Q CA 1.371 57.163 55.803 -0.019 0.000 0.838 461 Q CB -1.089 27.623 28.738 -0.043 0.000 0.899 461 Q HN 0.231 nan 8.270 nan 0.000 0.423 462 I N 0.186 120.763 120.570 0.011 0.000 2.118 462 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 462 I C 2.122 178.264 176.117 0.043 0.000 1.070 462 I CA 1.392 62.684 61.300 -0.014 0.000 1.327 462 I CB -0.395 37.637 38.000 0.053 0.000 1.034 462 I HN 0.203 nan 8.210 nan 0.000 0.405 463 I N 0.354 121.008 120.570 0.140 0.000 2.226 463 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 463 I C 2.677 178.828 176.117 0.056 0.000 1.100 463 I CA 1.497 62.898 61.300 0.168 0.000 1.374 463 I CB -0.424 37.706 38.000 0.218 0.000 1.057 463 I HN 0.312 nan 8.210 nan 0.000 0.413 464 E N 1.002 121.247 120.200 0.075 0.000 2.058 464 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 464 E C 2.320 178.904 176.600 -0.027 0.000 0.997 464 E CA 1.336 57.742 56.400 0.011 0.000 0.801 464 E CB 0.042 29.806 29.700 0.108 0.000 0.746 464 E HN 0.150 nan 8.360 nan 0.000 0.450 465 R N 0.435 120.912 120.500 -0.039 0.000 2.081 465 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 465 R C 2.321 178.558 176.300 -0.105 0.000 1.131 465 R CA 1.300 57.352 56.100 -0.080 0.000 0.960 465 R CB -0.387 29.838 30.300 -0.125 0.000 0.856 465 R HN 0.276 nan 8.270 nan 0.000 0.436 466 L N -1.446 119.699 121.223 -0.131 0.000 2.209 466 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 466 L C 1.553 178.168 176.870 -0.426 0.000 1.094 466 L CA 0.930 55.608 54.840 -0.271 0.000 0.790 466 L CB -0.237 41.611 42.059 -0.351 0.000 0.932 466 L HN 0.359 nan 8.230 nan 0.000 0.447 467 H N -1.071 117.938 119.070 -0.101 0.000 3.241 467 H HA 0.291 4.846 4.556 -0.001 0.000 0.260 467 H C 0.859 176.103 175.328 -0.139 0.000 1.084 467 H CA 0.756 56.728 56.048 -0.126 0.000 1.203 467 H CB 1.177 30.840 29.762 -0.164 0.000 1.524 467 H HN 0.255 nan 8.280 nan 0.000 0.521 468 G N 1.246 110.021 108.800 -0.041 0.000 2.758 468 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.686 468 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.686 468 G C 0.506 175.329 174.900 -0.129 0.000 1.389 468 G CA -0.081 44.984 45.100 -0.059 0.000 0.845 468 G HN 0.178 nan 8.290 nan 0.000 0.572 469 L N 1.576 122.769 121.223 -0.050 0.000 2.129 469 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 469 L C 3.222 180.049 176.870 -0.073 0.000 1.087 469 L CA 3.334 58.179 54.840 0.008 0.000 0.757 469 L CB -0.528 41.608 42.059 0.128 0.000 0.896 469 L HN 1.323 nan 8.230 nan 0.000 0.434 470 S N -1.165 114.486 115.700 -0.081 0.000 2.465 470 S HA -0.176 4.294 4.470 -0.001 0.000 0.241 470 S C 2.054 176.547 174.600 -0.179 0.000 1.000 470 S CA 0.755 58.903 58.200 -0.086 0.000 0.964 470 S CB -0.805 62.344 63.200 -0.085 0.000 0.763 470 S HN 0.418 nan 8.310 nan 0.000 0.512 471 A N 0.548 123.161 122.820 -0.345 0.000 2.178 471 A HA 0.181 4.501 4.320 -0.001 0.000 0.218 471 A C 1.498 178.842 177.584 -0.400 0.000 1.157 471 A CA 0.806 52.564 52.037 -0.465 0.000 0.689 471 A CB -0.893 17.745 19.000 -0.603 0.000 0.787 471 A HN 0.700 nan 8.150 nan 0.000 0.465 472 F N -1.012 118.952 119.950 0.024 0.000 2.695 472 F HA 0.101 4.628 4.527 -0.001 0.000 0.303 472 F C 1.989 177.834 175.800 0.074 0.000 1.091 472 F CA 0.600 58.639 58.000 0.065 0.000 1.300 472 F CB 0.570 39.639 39.000 0.114 0.000 1.071 472 F HN 0.278 nan 8.300 nan 0.000 0.578 473 T N -2.905 111.745 114.554 0.159 0.000 3.058 473 T HA 0.304 4.653 4.350 -0.001 0.000 0.278 473 T C 0.441 175.210 174.700 0.115 0.000 0.974 473 T CA -0.113 62.077 62.100 0.151 0.000 0.893 473 T CB -0.334 68.609 68.868 0.126 0.000 1.138 473 T HN -0.063 nan 8.240 nan 0.000 0.529 474 L N 3.307 124.513 121.223 -0.028 0.000 2.506 474 L HA 0.382 4.722 4.340 -0.001 0.000 0.281 474 L C 0.630 177.448 176.870 -0.086 0.000 1.228 474 L CA 0.292 55.001 54.840 -0.218 0.000 0.850 474 L CB -0.134 41.658 42.059 -0.444 0.000 1.110 474 L HN 0.700 nan 8.230 nan 0.000 0.496 475 H N -1.675 117.220 119.070 -0.291 0.000 2.917 475 H HA 0.293 4.848 4.556 -0.001 0.000 0.299 475 H C -0.444 174.792 175.328 -0.154 0.000 1.418 475 H CA -0.711 55.262 56.048 -0.126 0.000 1.138 475 H CB 0.829 30.607 29.762 0.025 0.000 1.830 475 H HN 0.383 nan 8.280 nan 0.000 0.514 476 S N -0.263 115.535 115.700 0.163 0.000 3.667 476 S HA -0.215 4.254 4.470 -0.001 0.000 0.405 476 S C -0.694 173.946 174.600 0.067 0.000 0.913 476 S CA 0.471 58.745 58.200 0.123 0.000 1.288 476 S CB -2.294 60.902 63.200 -0.006 0.000 0.905 476 S HN 0.537 nan 8.310 nan 0.000 0.550 477 Y N 1.749 122.105 120.300 0.093 0.000 2.330 477 Y HA 0.344 4.894 4.550 -0.001 0.000 0.341 477 Y C 1.415 177.375 175.900 0.099 0.000 1.278 477 Y CA 0.181 58.334 58.100 0.089 0.000 1.453 477 Y CB 0.398 38.905 38.460 0.078 0.000 1.342 477 Y HN 0.544 nan 8.280 nan 0.000 0.590 478 S N 1.659 117.515 115.700 0.260 0.000 2.568 478 S HA 0.066 4.535 4.470 -0.001 0.000 0.282 478 S C -1.975 172.713 174.600 0.147 0.000 1.338 478 S CA -1.041 57.257 58.200 0.163 0.000 1.045 478 S CB 1.002 64.274 63.200 0.120 0.000 0.873 478 S HN 0.445 nan 8.310 nan 0.000 0.516 479 P HA -0.057 nan 4.420 nan 0.000 0.214 479 P C 1.819 179.161 177.300 0.071 0.000 1.163 479 P CA 1.868 65.017 63.100 0.082 0.000 0.889 479 P CB -0.579 31.159 31.700 0.065 0.000 0.790 480 G N -0.249 108.589 108.800 0.063 0.000 2.491 480 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 480 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 480 G C 1.676 176.607 174.900 0.053 0.000 1.180 480 G CA 1.267 46.395 45.100 0.047 0.000 0.774 480 G HN 0.257 nan 8.290 nan 0.000 0.562 481 E N 0.616 120.867 120.200 0.085 0.000 2.038 481 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 481 E C 2.540 179.180 176.600 0.067 0.000 1.000 481 E CA 1.026 57.486 56.400 0.100 0.000 0.803 481 E CB -0.431 29.384 29.700 0.193 0.000 0.750 481 E HN 0.513 nan 8.360 nan 0.000 0.448 482 I N 0.509 121.126 120.570 0.079 0.000 2.163 482 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 482 I C 2.104 178.242 176.117 0.036 0.000 1.085 482 I CA 1.740 63.072 61.300 0.054 0.000 1.347 482 I CB -0.517 37.532 38.000 0.082 0.000 1.044 482 I HN 0.226 nan 8.210 nan 0.000 0.408 483 N N 0.316 119.039 118.700 0.039 0.000 2.084 483 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 483 N C 1.988 177.505 175.510 0.011 0.000 1.030 483 N CA 1.014 54.080 53.050 0.026 0.000 0.849 483 N CB -0.180 38.324 38.487 0.028 0.000 1.012 483 N HN 0.241 nan 8.380 nan 0.000 0.423 484 R N 1.271 121.774 120.500 0.005 0.000 2.094 484 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 484 R C 1.923 178.199 176.300 -0.041 0.000 1.137 484 R CA 1.511 57.599 56.100 -0.020 0.000 0.943 484 R CB -0.516 29.768 30.300 -0.027 0.000 0.850 484 R HN 0.020 nan 8.270 nan 0.000 0.433 485 V N 1.192 121.086 119.914 -0.035 0.000 2.255 485 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 485 V C 2.574 178.652 176.094 -0.028 0.000 1.051 485 V CA 2.037 64.307 62.300 -0.049 0.000 1.018 485 V CB -1.031 30.782 31.823 -0.016 0.000 0.641 485 V HN 0.634 nan 8.190 nan 0.000 0.445 486 A N -0.431 122.387 122.820 -0.003 0.000 1.892 486 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 486 A C 2.575 180.164 177.584 0.007 0.000 1.188 486 A CA 2.616 54.660 52.037 0.013 0.000 0.631 486 A CB -1.016 17.998 19.000 0.023 0.000 0.822 486 A HN 0.518 nan 8.150 nan 0.000 0.447 487 S N -1.587 114.114 115.700 0.001 0.000 2.399 487 S HA -0.190 4.280 4.470 -0.001 0.000 0.231 487 S C 2.005 176.600 174.600 -0.008 0.000 1.022 487 S CA 1.577 59.778 58.200 0.001 0.000 0.983 487 S CB -0.890 62.309 63.200 -0.001 0.000 0.803 487 S HN 0.773 nan 8.310 nan 0.000 0.480 488 C N 0.942 120.224 119.300 -0.030 0.000 2.475 488 C HA 0.248 4.707 4.460 -0.001 0.000 0.279 488 C C 2.436 177.404 174.990 -0.036 0.000 1.322 488 C CA 0.298 59.288 59.018 -0.047 0.000 1.734 488 C CB -1.608 26.071 27.740 -0.101 0.000 2.005 488 C HN 0.669 nan 8.230 nan 0.000 0.495 489 L N 0.501 121.710 121.223 -0.024 0.000 2.083 489 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 489 L C 3.001 179.861 176.870 -0.017 0.000 1.083 489 L CA 1.521 56.358 54.840 -0.005 0.000 0.752 489 L CB -0.842 41.241 42.059 0.040 0.000 0.899 489 L HN 0.355 nan 8.230 nan 0.000 0.433 490 R N 0.202 120.702 120.500 0.000 0.000 2.092 490 R HA -0.161 4.178 4.340 -0.001 0.000 0.231 490 R C 2.372 178.687 176.300 0.025 0.000 1.119 490 R CA 1.097 57.203 56.100 0.011 0.000 0.970 490 R CB -0.221 30.097 30.300 0.029 0.000 0.864 490 R HN 0.297 nan 8.270 nan 0.000 0.440 491 K N 1.181 121.598 120.400 0.028 0.000 2.009 491 K HA -0.130 4.190 4.320 -0.001 0.000 0.210 491 K C 1.823 178.481 176.600 0.097 0.000 1.049 491 K CA 1.342 57.671 56.287 0.070 0.000 0.929 491 K CB -0.017 32.506 32.500 0.039 0.000 0.714 491 K HN 0.162 nan 8.250 nan 0.000 0.440 492 L N -0.318 120.895 121.223 -0.016 0.000 2.558 492 L HA 0.120 4.459 4.340 -0.001 0.000 0.225 492 L C 0.982 177.621 176.870 -0.385 0.000 1.128 492 L CA 0.461 55.266 54.840 -0.059 0.000 0.868 492 L CB 0.055 42.096 42.059 -0.030 0.000 1.006 492 L HN 0.571 nan 8.230 nan 0.000 0.454 493 G N 0.944 109.363 108.800 -0.635 0.000 2.198 493 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.257 493 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.257 493 G C 0.042 174.797 174.900 -0.242 0.000 1.042 493 G CA 0.003 44.655 45.100 -0.747 0.000 0.791 493 G HN 0.105 nan 8.290 nan 0.000 0.502 494 V N 1.240 121.094 119.914 -0.101 0.000 2.530 494 V HA 0.390 4.509 4.120 -0.001 0.000 0.282 494 V C -1.194 174.970 176.094 0.117 0.000 1.048 494 V CA -1.365 60.971 62.300 0.060 0.000 0.997 494 V CB 1.399 33.283 31.823 0.102 0.000 0.987 494 V HN 0.211 nan 8.190 nan 0.000 0.477 495 P HA 0.161 nan 4.420 nan 0.000 0.266 495 P C -2.491 174.921 177.300 0.187 0.000 1.195 495 P CA -0.950 62.171 63.100 0.036 0.000 0.768 495 P CB -0.175 31.381 31.700 -0.241 0.000 0.838 496 P HA 0.067 nan 4.420 nan 0.000 0.272 496 P C 0.763 178.219 177.300 0.261 0.000 1.240 496 P CA -0.044 63.150 63.100 0.157 0.000 0.791 496 P CB 0.753 32.498 31.700 0.074 0.000 0.978 497 L N 0.618 122.013 121.223 0.286 0.000 2.265 497 L HA -0.137 4.203 4.340 -0.001 0.000 0.215 497 L C 2.807 179.865 176.870 0.313 0.000 1.117 497 L CA 1.344 56.402 54.840 0.363 0.000 0.782 497 L CB -0.739 41.443 42.059 0.205 0.000 0.914 497 L HN 0.480 nan 8.230 nan 0.000 0.441 498 R N -0.504 120.111 120.500 0.192 0.000 2.148 498 R HA -0.101 4.238 4.340 -0.001 0.000 0.223 498 R C 1.811 178.185 176.300 0.123 0.000 1.088 498 R CA 1.635 57.827 56.100 0.154 0.000 0.985 498 R CB -0.763 29.589 30.300 0.087 0.000 0.880 498 R HN 0.131 nan 8.270 nan 0.000 0.451 499 T N 0.631 115.205 114.554 0.033 0.000 2.737 499 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 499 T C 1.233 175.902 174.700 -0.051 0.000 1.038 499 T CA 1.687 63.727 62.100 -0.101 0.000 1.144 499 T CB -0.300 68.372 68.868 -0.328 0.000 0.866 499 T HN 0.450 nan 8.240 nan 0.000 0.434 500 W N 1.581 122.988 121.300 0.177 0.000 2.358 500 W HA -0.027 4.633 4.660 -0.001 0.000 0.303 500 W C 2.726 179.453 176.519 0.346 0.000 1.208 500 W CA 0.705 58.195 57.345 0.242 0.000 1.274 500 W CB -0.268 29.328 29.460 0.226 0.000 1.138 500 W HN 0.119 nan 8.180 nan 0.000 0.515 501 R N -0.361 120.479 120.500 0.567 0.000 2.105 501 R HA -0.244 4.096 4.340 -0.001 0.000 0.239 501 R C 2.057 178.489 176.300 0.220 0.000 1.135 501 R CA 2.131 58.508 56.100 0.462 0.000 0.967 501 R CB -0.638 29.906 30.300 0.407 0.000 0.861 501 R HN 0.258 nan 8.270 nan 0.000 0.442 502 H N 0.333 119.462 119.070 0.098 0.000 2.326 502 H HA 0.027 4.583 4.556 -0.001 0.000 0.301 502 H C 1.880 177.201 175.328 -0.012 0.000 1.081 502 H CA 1.928 57.982 56.048 0.010 0.000 1.334 502 H CB 0.186 29.936 29.762 -0.019 0.000 1.385 502 H HN 0.148 nan 8.280 nan 0.000 0.504 503 R N 0.092 120.624 120.500 0.054 0.000 2.120 503 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 503 R C 2.405 178.676 176.300 -0.048 0.000 1.123 503 R CA 0.956 57.049 56.100 -0.012 0.000 0.975 503 R CB -0.435 29.900 30.300 0.058 0.000 0.866 503 R HN 0.373 nan 8.270 nan 0.000 0.446 504 A N 1.803 124.641 122.820 0.031 0.000 1.930 504 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 504 A C 2.195 179.559 177.584 -0.367 0.000 1.175 504 A CA 0.875 52.831 52.037 -0.135 0.000 0.627 504 A CB -0.323 18.724 19.000 0.078 0.000 0.815 504 A HN 0.214 nan 8.150 nan 0.000 0.443 505 R N -0.576 119.751 120.500 -0.288 0.000 2.105 505 R HA -0.117 4.222 4.340 -0.001 0.000 0.239 505 R C 2.555 178.679 176.300 -0.294 0.000 1.135 505 R CA 1.543 57.465 56.100 -0.296 0.000 0.967 505 R CB -0.375 29.775 30.300 -0.250 0.000 0.861 505 R HN 0.546 nan 8.270 nan 0.000 0.442 506 S N 0.099 115.622 115.700 -0.296 0.000 2.377 506 S HA -0.050 4.420 4.470 -0.001 0.000 0.223 506 S C 2.029 176.488 174.600 -0.235 0.000 1.030 506 S CA 0.734 58.787 58.200 -0.245 0.000 0.970 506 S CB -0.004 63.058 63.200 -0.229 0.000 0.830 506 S HN 0.096 nan 8.310 nan 0.000 0.473 507 V N 2.524 122.264 119.914 -0.290 0.000 2.332 507 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 507 V C 2.711 178.563 176.094 -0.404 0.000 1.055 507 V CA 2.236 64.340 62.300 -0.327 0.000 1.038 507 V CB -0.775 30.791 31.823 -0.428 0.000 0.651 507 V HN 0.479 nan 8.190 nan 0.000 0.450 508 R N 0.058 120.230 120.500 -0.547 0.000 2.083 508 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 508 R C 2.333 178.504 176.300 -0.215 0.000 1.137 508 R CA 1.816 57.679 56.100 -0.395 0.000 0.951 508 R CB -0.488 29.602 30.300 -0.350 0.000 0.851 508 R HN 0.493 nan 8.270 nan 0.000 0.434 509 A N 1.207 123.909 122.820 -0.197 0.000 1.908 509 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 509 A C 2.004 179.528 177.584 -0.100 0.000 1.181 509 A CA 1.739 53.696 52.037 -0.133 0.000 0.627 509 A CB -0.347 18.575 19.000 -0.130 0.000 0.818 509 A HN 0.368 nan 8.150 nan 0.000 0.445 510 K N -0.446 119.891 120.400 -0.105 0.000 2.057 510 K HA -0.025 4.294 4.320 -0.001 0.000 0.207 510 K C 1.881 178.458 176.600 -0.038 0.000 1.049 510 K CA 1.331 57.580 56.287 -0.064 0.000 0.931 510 K CB -0.394 32.071 32.500 -0.059 0.000 0.714 510 K HN 0.450 nan 8.250 nan 0.000 0.440 511 L N 1.002 122.197 121.223 -0.048 0.000 2.017 511 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 511 L C 2.347 179.213 176.870 -0.006 0.000 1.073 511 L CA 1.159 55.996 54.840 -0.005 0.000 0.745 511 L CB -0.476 41.578 42.059 -0.010 0.000 0.894 511 L HN 0.176 nan 8.230 nan 0.000 0.432 512 L N -1.275 119.928 121.223 -0.034 0.000 2.042 512 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 512 L C 2.777 179.636 176.870 -0.018 0.000 1.076 512 L CA 1.040 55.864 54.840 -0.027 0.000 0.749 512 L CB -0.675 41.355 42.059 -0.047 0.000 0.893 512 L HN 0.200 nan 8.230 nan 0.000 0.432 513 S N -0.364 115.321 115.700 -0.025 0.000 2.381 513 S HA -0.310 4.160 4.470 -0.001 0.000 0.230 513 S C 1.849 176.447 174.600 -0.004 0.000 1.052 513 S CA 1.746 59.936 58.200 -0.017 0.000 1.068 513 S CB -0.244 62.944 63.200 -0.021 0.000 0.918 513 S HN 0.509 nan 8.310 nan 0.000 0.448 514 Q N 0.269 120.073 119.800 0.006 0.000 2.472 514 Q HA 0.225 4.565 4.340 -0.001 0.000 0.208 514 Q C 1.281 177.294 176.000 0.021 0.000 0.958 514 Q CA 0.235 56.049 55.803 0.017 0.000 0.932 514 Q CB -0.183 28.573 28.738 0.031 0.000 1.007 514 Q HN 0.596 nan 8.270 nan 0.000 0.508 515 G N 0.548 109.358 108.800 0.017 0.000 2.726 515 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.261 515 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.261 515 G C 0.468 175.386 174.900 0.031 0.000 1.352 515 G CA -0.098 45.014 45.100 0.020 0.000 0.906 515 G HN 0.782 nan 8.290 nan 0.000 0.566 516 G N -1.323 107.495 108.800 0.030 0.000 2.569 516 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.259 516 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.259 516 G C 1.056 175.982 174.900 0.042 0.000 1.263 516 G CA 1.162 46.282 45.100 0.034 0.000 0.928 516 G HN 1.518 nan 8.290 nan 0.000 0.572 517 R N 0.330 120.859 120.500 0.048 0.000 2.120 517 R HA 0.073 4.412 4.340 -0.001 0.000 0.234 517 R C 3.099 179.445 176.300 0.077 0.000 1.123 517 R CA 1.926 58.059 56.100 0.055 0.000 0.975 517 R CB -0.507 29.830 30.300 0.062 0.000 0.866 517 R HN 0.736 nan 8.270 nan 0.000 0.446 518 A N 1.646 124.519 122.820 0.087 0.000 1.898 518 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 518 A C 2.424 180.054 177.584 0.076 0.000 1.181 518 A CA 1.480 53.583 52.037 0.109 0.000 0.620 518 A CB -0.520 18.544 19.000 0.106 0.000 0.819 518 A HN 0.363 nan 8.150 nan 0.000 0.442 519 A N -1.208 121.644 122.820 0.053 0.000 1.972 519 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 519 A C 2.242 179.857 177.584 0.052 0.000 1.169 519 A CA 2.173 54.232 52.037 0.036 0.000 0.635 519 A CB -1.086 17.929 19.000 0.026 0.000 0.810 519 A HN 0.408 nan 8.150 nan 0.000 0.446 520 T N -1.078 113.518 114.554 0.069 0.000 2.821 520 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 520 T C 1.859 176.619 174.700 0.100 0.000 1.046 520 T CA 1.478 63.642 62.100 0.107 0.000 1.139 520 T CB -0.546 68.349 68.868 0.044 0.000 0.871 520 T HN 0.593 nan 8.240 nan 0.000 0.454 521 C N 1.221 120.550 119.300 0.049 0.000 2.425 521 C HA 0.057 4.517 4.460 -0.001 0.000 0.277 521 C C 3.019 178.016 174.990 0.011 0.000 1.280 521 C CA 0.447 59.459 59.018 -0.010 0.000 1.744 521 C CB -1.444 26.292 27.740 -0.007 0.000 1.989 521 C HN 0.709 nan 8.230 nan 0.000 0.491 522 G N -0.074 108.752 108.800 0.044 0.000 2.433 522 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 522 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 522 G C 1.801 176.711 174.900 0.016 0.000 1.186 522 G CA 0.473 45.604 45.100 0.052 0.000 0.779 522 G HN 0.526 nan 8.290 nan 0.000 0.543 523 R N -0.987 119.501 120.500 -0.019 0.000 2.094 523 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 523 R C 2.396 178.525 176.300 -0.285 0.000 1.137 523 R CA 1.946 57.959 56.100 -0.146 0.000 0.943 523 R CB -0.425 29.787 30.300 -0.146 0.000 0.850 523 R HN 0.512 nan 8.270 nan 0.000 0.433 524 Y N -0.016 120.103 120.300 -0.301 0.000 2.262 524 Y HA 0.013 4.562 4.550 -0.001 0.000 0.295 524 Y C 2.192 177.691 175.900 -0.667 0.000 1.121 524 Y CA 0.727 58.445 58.100 -0.636 0.000 1.144 524 Y CB -0.170 37.710 38.460 -0.966 0.000 1.043 524 Y HN -0.054 nan 8.280 nan 0.000 0.528 525 L N -1.808 119.212 121.223 -0.337 0.000 2.217 525 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 525 L C 0.777 177.409 176.870 -0.397 0.000 1.107 525 L CA 1.305 55.932 54.840 -0.356 0.000 0.783 525 L CB -0.361 41.352 42.059 -0.576 0.000 0.919 525 L HN 0.168 nan 8.230 nan 0.000 0.442 526 F N -1.292 118.596 119.950 -0.104 0.000 2.698 526 F HA 0.168 4.695 4.527 -0.001 0.000 0.304 526 F C 1.648 177.136 175.800 -0.520 0.000 1.108 526 F CA -0.335 57.439 58.000 -0.377 0.000 1.263 526 F CB -0.282 38.497 39.000 -0.369 0.000 1.013 526 F HN -0.057 nan 8.300 nan 0.000 0.532 527 N N 1.052 119.665 118.700 -0.146 0.000 2.309 527 N HA -0.191 4.549 4.740 -0.001 0.000 0.182 527 N C 2.012 177.483 175.510 -0.065 0.000 1.018 527 N CA 1.527 54.506 53.050 -0.119 0.000 0.876 527 N CB -0.191 38.247 38.487 -0.082 0.000 0.972 527 N HN 0.506 nan 8.380 nan 0.000 0.434 528 W N -0.344 120.992 121.300 0.059 0.000 2.387 528 W HA 0.036 4.696 4.660 -0.000 0.000 0.272 528 W C 1.305 177.878 176.519 0.091 0.000 1.224 528 W CA 0.753 58.145 57.345 0.078 0.000 1.210 528 W CB -0.856 28.658 29.460 0.089 0.000 1.125 528 W HN 0.065 nan 8.180 nan 0.000 0.572 529 A N 1.636 124.021 122.820 -0.726 0.000 1.975 529 A HA 0.135 4.455 4.320 -0.001 0.000 0.215 529 A C 1.290 178.712 177.584 -0.271 0.000 1.170 529 A CA 1.096 52.678 52.037 -0.759 0.000 0.656 529 A CB -0.973 17.312 19.000 -1.192 0.000 0.821 529 A HN 0.119 nan 8.150 nan 0.000 0.449 530 V N -2.595 117.194 119.914 -0.209 0.000 2.834 530 V HA 0.368 4.487 4.120 -0.001 0.000 0.301 530 V C 1.323 177.383 176.094 -0.056 0.000 1.066 530 V CA -0.370 61.858 62.300 -0.120 0.000 1.052 530 V CB 1.033 32.785 31.823 -0.119 0.000 1.021 530 V HN 0.480 nan 8.190 nan 0.000 0.480 531 R N 1.444 121.921 120.500 -0.040 0.000 2.062 531 R HA -0.024 4.316 4.340 -0.001 0.000 0.231 531 R C 0.787 177.071 176.300 -0.027 0.000 1.136 531 R CA 1.551 57.640 56.100 -0.019 0.000 0.948 531 R CB -0.235 30.057 30.300 -0.014 0.000 0.845 531 R HN 0.851 nan 8.270 nan 0.000 0.430 532 T N 2.579 117.111 114.554 -0.036 0.000 2.863 532 T HA 0.180 4.530 4.350 -0.001 0.000 0.299 532 T C -0.465 174.207 174.700 -0.047 0.000 0.973 532 T CA -0.083 61.994 62.100 -0.038 0.000 0.994 532 T CB 0.983 69.829 68.868 -0.037 0.000 0.961 532 T HN 0.070 nan 8.240 nan 0.000 0.552 533 K N 2.418 122.793 120.400 -0.042 0.000 2.219 533 K HA 0.430 4.750 4.320 -0.001 0.000 0.258 533 K C 0.078 176.645 176.600 -0.055 0.000 1.008 533 K CA -0.372 55.887 56.287 -0.047 0.000 0.928 533 K CB 0.579 33.062 32.500 -0.029 0.000 0.983 533 K HN 0.438 nan 8.250 nan 0.000 0.484 534 L N 2.207 123.384 121.223 -0.076 0.000 2.343 534 L HA 0.343 4.683 4.340 -0.001 0.000 0.275 534 L C 0.060 176.882 176.870 -0.081 0.000 1.056 534 L CA -0.840 53.947 54.840 -0.089 0.000 0.804 534 L CB 1.354 43.333 42.059 -0.133 0.000 1.203 534 L HN 0.468 nan 8.230 nan 0.000 0.440 535 K N 3.245 123.606 120.400 -0.064 0.000 2.383 535 K HA 0.337 4.657 4.320 -0.001 0.000 0.286 535 K C -0.842 175.711 176.600 -0.079 0.000 1.051 535 K CA -0.086 56.174 56.287 -0.045 0.000 0.974 535 K CB 0.497 32.984 32.500 -0.021 0.000 0.968 535 K HN 0.381 nan 8.250 nan 0.000 0.475 536 L N 3.583 124.763 121.223 -0.072 0.000 2.275 536 L HA 0.268 4.607 4.340 -0.001 0.000 0.288 536 L C 0.516 177.429 176.870 0.072 0.000 1.046 536 L CA -0.608 54.164 54.840 -0.113 0.000 0.805 536 L CB 1.170 43.151 42.059 -0.130 0.000 1.193 536 L HN 0.689 nan 8.230 nan 0.000 0.426 537 T N 0.463 115.100 114.554 0.138 0.000 2.940 537 T HA 0.560 4.910 4.350 -0.001 0.000 0.288 537 T C -2.584 172.262 174.700 0.243 0.000 1.033 537 T CA -2.345 59.853 62.100 0.162 0.000 1.033 537 T CB 1.458 70.389 68.868 0.106 0.000 1.079 537 T HN 0.217 nan 8.240 nan 0.000 0.496 538 P HA 0.161 nan 4.420 nan 0.000 0.265 538 P C -0.441 176.904 177.300 0.075 0.000 1.187 538 P CA -0.118 63.054 63.100 0.120 0.000 0.766 538 P CB 0.189 31.931 31.700 0.070 0.000 0.820 539 I N 5.248 125.816 120.570 -0.004 0.000 2.395 539 I HA 0.108 4.277 4.170 -0.001 0.000 0.289 539 I C -1.229 174.866 176.117 -0.038 0.000 1.023 539 I CA -1.941 59.312 61.300 -0.077 0.000 1.350 539 I CB 1.165 39.035 38.000 -0.216 0.000 1.409 539 I HN 0.297 nan 8.210 nan 0.000 0.507 540 P HA -0.150 nan 4.420 nan 0.000 0.216 540 P C 1.097 178.381 177.300 -0.026 0.000 1.150 540 P CA 0.967 64.058 63.100 -0.016 0.000 0.837 540 P CB 0.275 31.971 31.700 -0.008 0.000 0.786 541 A N -0.975 121.822 122.820 -0.038 0.000 2.238 541 A HA 0.305 4.625 4.320 -0.001 0.000 0.208 541 A C 2.054 179.608 177.584 -0.050 0.000 1.177 541 A CA 1.056 53.069 52.037 -0.040 0.000 0.804 541 A CB -0.975 18.003 19.000 -0.037 0.000 0.823 541 A HN 0.181 nan 8.150 nan 0.000 0.482 542 A N -0.593 122.196 122.820 -0.053 0.000 1.911 542 A HA 0.087 4.407 4.320 -0.001 0.000 0.212 542 A C 2.127 179.679 177.584 -0.053 0.000 1.189 542 A CA 1.334 53.337 52.037 -0.057 0.000 0.639 542 A CB -0.581 18.392 19.000 -0.045 0.000 0.839 542 A HN 0.368 nan 8.150 nan 0.000 0.449 543 S N 0.137 115.815 115.700 -0.038 0.000 2.584 543 S HA -0.075 4.395 4.470 -0.001 0.000 0.240 543 S C 0.509 175.086 174.600 -0.038 0.000 0.975 543 S CA 0.931 59.112 58.200 -0.032 0.000 0.949 543 S CB -0.211 62.978 63.200 -0.018 0.000 0.761 543 S HN 0.685 nan 8.310 nan 0.000 0.536 544 Q N 0.403 120.174 119.800 -0.047 0.000 2.903 544 Q HA 0.423 4.763 4.340 -0.001 0.000 0.342 544 Q C -1.226 174.734 176.000 -0.066 0.000 0.808 544 Q CA 0.009 55.783 55.803 -0.049 0.000 1.004 544 Q CB 0.891 29.608 28.738 -0.035 0.000 1.470 544 Q HN 0.300 nan 8.270 nan 0.000 0.387 545 L N 0.537 121.704 121.223 -0.094 0.000 2.346 545 L HA 0.423 4.763 4.340 -0.001 0.000 0.274 545 L C -0.108 176.663 176.870 -0.165 0.000 1.007 545 L CA -0.649 54.110 54.840 -0.136 0.000 0.818 545 L CB 1.790 43.742 42.059 -0.178 0.000 1.284 545 L HN 0.233 nan 8.230 nan 0.000 0.424 546 D N 4.111 124.406 120.400 -0.175 0.000 2.713 546 D HA 0.113 4.752 4.640 -0.001 0.000 0.229 546 D C 0.710 176.815 176.300 -0.325 0.000 1.136 546 D CA 0.078 53.973 54.000 -0.174 0.000 1.010 546 D CB 0.418 41.159 40.800 -0.099 0.000 1.084 546 D HN 0.436 nan 8.370 nan 0.000 0.495 547 L N 1.234 122.214 121.223 -0.405 0.000 2.592 547 L HA -0.041 4.298 4.340 -0.001 0.000 0.227 547 L C 2.384 179.065 176.870 -0.316 0.000 1.127 547 L CA -0.051 54.382 54.840 -0.678 0.000 0.884 547 L CB -0.179 41.498 42.059 -0.636 0.000 1.065 547 L HN 0.186 nan 8.230 nan 0.000 0.457 548 S N 0.947 116.560 115.700 -0.144 0.000 2.427 548 S HA -0.244 4.225 4.470 -0.001 0.000 0.231 548 S C 1.859 176.493 174.600 0.056 0.000 1.045 548 S CA 1.559 59.749 58.200 -0.018 0.000 1.154 548 S CB -1.298 61.894 63.200 -0.014 0.000 1.093 548 S HN 0.435 nan 8.310 nan 0.000 0.422 549 G N -1.160 107.687 108.800 0.077 0.000 2.990 549 G HA2 0.096 4.056 3.960 -0.001 0.000 0.206 549 G HA3 0.096 4.056 3.960 -0.001 0.000 0.206 549 G C 0.540 175.585 174.900 0.242 0.000 1.169 549 G CA 0.016 45.188 45.100 0.120 0.000 0.819 549 G HN 0.567 nan 8.290 nan 0.000 0.517 550 W N -0.172 120.991 121.300 -0.229 0.000 2.640 550 W HA 0.380 5.040 4.660 -0.000 0.000 0.268 550 W C 0.364 176.459 176.519 -0.707 0.000 1.263 550 W CA -0.223 56.776 57.345 -0.576 0.000 1.344 550 W CB -0.056 28.739 29.460 -1.108 0.000 1.093 550 W HN 0.134 nan 8.180 nan 0.000 0.603 551 F N -0.704 119.446 119.950 0.334 0.000 2.564 551 F HA 0.257 4.783 4.527 -0.001 0.000 0.329 551 F C 0.556 176.499 175.800 0.238 0.000 1.458 551 F CA -0.305 57.881 58.000 0.309 0.000 1.117 551 F CB 0.032 39.171 39.000 0.233 0.000 1.383 551 F HN -0.425 nan 8.300 nan 0.000 0.571 552 V N 0.109 120.235 119.914 0.354 0.000 2.806 552 V HA 0.534 4.654 4.120 -0.001 0.000 0.239 552 V C 0.962 177.194 176.094 0.229 0.000 1.113 552 V CA 0.781 63.227 62.300 0.243 0.000 1.137 552 V CB 0.587 32.527 31.823 0.195 0.000 0.865 552 V HN 0.442 nan 8.190 nan 0.000 0.482 553 A N -0.797 122.125 122.820 0.169 0.000 2.568 553 A HA 0.797 5.116 4.320 -0.001 0.000 0.291 553 A C -0.319 176.955 177.584 -0.517 0.000 1.159 553 A CA 0.062 52.039 52.037 -0.100 0.000 0.679 553 A CB 0.993 19.778 19.000 -0.358 0.000 1.285 553 A HN 0.397 nan 8.150 nan 0.000 0.428 554 G N -1.381 106.813 108.800 -1.009 0.000 2.371 554 G HA2 0.560 4.520 3.960 -0.001 0.000 0.326 554 G HA3 0.560 4.520 3.960 -0.001 0.000 0.326 554 G C -1.101 173.226 174.900 -0.954 0.000 1.127 554 G CA -0.119 44.114 45.100 -1.445 0.000 0.885 554 G HN 0.583 nan 8.290 nan 0.000 0.477 555 Y N 1.167 121.286 120.300 -0.302 0.000 2.712 555 Y HA 0.235 4.785 4.550 -0.001 0.000 0.250 555 Y C 1.237 177.078 175.900 -0.099 0.000 1.101 555 Y CA -0.830 57.185 58.100 -0.141 0.000 1.118 555 Y CB 0.369 38.786 38.460 -0.073 0.000 1.203 555 Y HN 0.590 nan 8.280 nan 0.000 0.587 556 S N 0.344 116.038 115.700 -0.009 0.000 2.525 556 S HA 0.354 4.823 4.470 -0.001 0.000 0.285 556 S C 1.433 176.061 174.600 0.047 0.000 1.283 556 S CA 0.617 58.834 58.200 0.028 0.000 1.072 556 S CB 0.774 63.992 63.200 0.030 0.000 0.867 556 S HN 1.121 nan 8.310 nan 0.000 0.492 557 G N 2.968 111.796 108.800 0.048 0.000 2.168 557 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.263 557 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.263 557 G C 0.803 175.742 174.900 0.066 0.000 0.977 557 G CA 0.288 45.420 45.100 0.054 0.000 0.659 557 G HN 1.540 nan 8.290 nan 0.000 0.533 558 G N -0.508 108.337 108.800 0.075 0.000 2.777 558 G HA2 0.369 4.328 3.960 -0.001 0.000 0.211 558 G HA3 0.369 4.328 3.960 -0.001 0.000 0.211 558 G C 0.512 175.449 174.900 0.062 0.000 1.149 558 G CA 1.125 46.288 45.100 0.104 0.000 0.785 558 G HN 1.207 nan 8.290 nan 0.000 0.536 559 D N -0.569 119.835 120.400 0.008 0.000 2.737 559 D HA -0.147 4.493 4.640 -0.001 0.000 0.243 559 D C -0.332 175.916 176.300 -0.087 0.000 1.109 559 D CA 0.259 54.236 54.000 -0.038 0.000 0.702 559 D CB -1.266 39.525 40.800 -0.015 0.000 1.068 559 D HN 0.096 nan 8.370 nan 0.000 0.432 560 I N 1.523 121.998 120.570 -0.158 0.000 2.433 560 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 560 I C -0.122 175.736 176.117 -0.433 0.000 1.001 560 I CA -0.784 60.317 61.300 -0.333 0.000 1.119 560 I CB 1.315 38.994 38.000 -0.535 0.000 1.289 560 I HN 0.144 nan 8.210 nan 0.000 0.438 561 Y N 5.874 125.817 120.300 -0.596 0.000 2.406 561 Y HA 0.510 5.059 4.550 -0.001 0.000 0.340 561 Y C -0.713 174.827 175.900 -0.601 0.000 0.975 561 Y CA -0.514 57.238 58.100 -0.580 0.000 1.056 561 Y CB 1.174 39.430 38.460 -0.341 0.000 1.210 561 Y HN 0.507 nan 8.280 nan 0.000 0.448 562 H N 3.211 121.634 119.070 -1.079 0.000 2.616 562 H HA 0.645 5.200 4.556 -0.001 0.000 0.353 562 H C 0.063 174.953 175.328 -0.731 0.000 1.170 562 H CA -0.055 55.516 56.048 -0.795 0.000 1.212 562 H CB 1.675 30.946 29.762 -0.819 0.000 1.653 562 H HN 0.938 nan 8.280 nan 0.000 0.537 563 S N 0.000 115.605 115.700 -0.158 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 563 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 563 S CB 0.000 63.203 63.200 0.004 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517