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 4ovw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTSSV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.584 174.700 -0.194 0.000 1.109 2 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 2 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 3 P HA 0.227 nan 4.420 nan 0.000 0.268 3 P C -0.093 177.052 177.300 -0.258 0.000 1.205 3 P CA -0.254 62.563 63.100 -0.471 0.000 0.771 3 P CB 0.483 31.603 31.700 -0.967 0.000 0.858 4 D N 2.699 122.980 120.400 -0.199 0.000 2.376 4 D HA 0.021 4.652 4.640 -0.014 0.000 0.268 4 D C 0.777 177.045 176.300 -0.053 0.000 1.252 4 D CA -0.089 53.855 54.000 -0.093 0.000 1.041 4 D CB 0.280 41.045 40.800 -0.059 0.000 1.109 4 D HN 0.289 nan 8.370 nan 0.000 0.552 5 K N -1.114 119.279 120.400 -0.011 0.000 2.373 5 K HA 0.414 4.726 4.320 -0.014 0.000 0.202 5 K C 0.281 176.910 176.600 0.047 0.000 1.025 5 K CA -0.512 55.787 56.287 0.020 0.000 1.115 5 K CB -0.107 32.398 32.500 0.007 0.000 0.858 5 K HN 0.414 nan 8.250 nan 0.000 0.525 6 A N 2.672 125.526 122.820 0.056 0.000 2.425 6 A HA 0.161 4.472 4.320 -0.014 0.000 0.242 6 A C -0.039 177.615 177.584 0.117 0.000 1.077 6 A CA -0.419 51.661 52.037 0.071 0.000 0.781 6 A CB 0.081 19.119 19.000 0.064 0.000 1.020 6 A HN 0.439 nan 8.150 nan 0.000 0.494 7 K N 1.549 122.006 120.400 0.095 0.000 2.383 7 K HA 0.286 4.598 4.320 -0.014 0.000 0.286 7 K C -0.366 176.302 176.600 0.113 0.000 1.051 7 K CA -0.161 56.188 56.287 0.103 0.000 0.974 7 K CB 0.703 33.241 32.500 0.063 0.000 0.968 7 K HN 0.604 nan 8.250 nan 0.000 0.475 8 E N 3.375 123.656 120.200 0.135 0.000 2.259 8 E HA -0.001 4.341 4.350 -0.014 0.000 0.281 8 E C -0.986 175.519 176.600 -0.159 0.000 1.037 8 E CA -0.159 56.247 56.400 0.010 0.000 0.854 8 E CB 0.934 30.597 29.700 -0.062 0.000 1.051 8 E HN 0.552 nan 8.360 nan 0.000 0.409 9 Q N 3.333 123.057 119.800 -0.126 0.000 2.700 9 Q HA 0.209 4.541 4.340 -0.014 0.000 0.249 9 Q C -1.306 174.534 176.000 -0.265 0.000 1.033 9 Q CA -0.427 55.295 55.803 -0.136 0.000 0.804 9 Q CB 0.819 29.542 28.738 -0.025 0.000 1.164 9 Q HN 0.644 nan 8.270 nan 0.000 0.500 10 H N 1.768 120.676 119.070 -0.271 0.000 2.929 10 H HA 0.088 4.636 4.556 -0.014 0.000 0.317 10 H C -2.043 173.146 175.328 -0.233 0.000 1.031 10 H CA -1.485 54.305 56.048 -0.430 0.000 1.466 10 H CB 0.034 29.638 29.762 -0.264 0.000 1.482 10 H HN 0.309 nan 8.280 nan 0.000 0.561 11 P HA -0.021 nan 4.420 nan 0.000 0.265 11 P C -0.267 177.012 177.300 -0.035 0.000 1.193 11 P CA -0.103 62.909 63.100 -0.147 0.000 0.765 11 P CB 0.615 32.191 31.700 -0.206 0.000 0.823 12 K N 2.928 123.279 120.400 -0.083 0.000 2.249 12 K HA 0.387 4.699 4.320 -0.014 0.000 0.280 12 K C -1.040 175.394 176.600 -0.277 0.000 1.033 12 K CA -0.552 55.527 56.287 -0.346 0.000 0.946 12 K CB 0.202 32.522 32.500 -0.299 0.000 1.005 12 K HN 0.313 nan 8.250 nan 0.000 0.469 13 L N 3.921 124.936 121.223 -0.348 0.000 2.404 13 L HA 0.296 4.628 4.340 -0.014 0.000 0.272 13 L C -1.188 175.533 176.870 -0.249 0.000 0.980 13 L CA -0.125 54.586 54.840 -0.215 0.000 0.836 13 L CB 1.823 43.800 42.059 -0.138 0.000 1.238 13 L HN 0.682 nan 8.230 nan 0.000 0.408 14 E N 3.044 123.111 120.200 -0.223 0.000 2.290 14 E HA 0.411 4.753 4.350 -0.014 0.000 0.277 14 E C -0.240 176.156 176.600 -0.339 0.000 1.035 14 E CA -0.020 56.202 56.400 -0.297 0.000 0.873 14 E CB 0.772 30.297 29.700 -0.292 0.000 1.029 14 E HN 0.709 nan 8.360 nan 0.000 0.419 15 T N -0.009 114.304 114.554 -0.400 0.000 2.883 15 T HA 0.575 4.917 4.350 -0.014 0.000 0.284 15 T C -0.918 173.453 174.700 -0.548 0.000 1.041 15 T CA -0.763 61.135 62.100 -0.337 0.000 1.007 15 T CB 0.699 69.485 68.868 -0.136 0.000 1.220 15 T HN 0.315 nan 8.240 nan 0.000 0.552 16 Y N -0.985 119.277 120.300 -0.064 0.000 2.545 16 Y HA 0.770 5.312 4.550 -0.014 0.000 0.348 16 Y C -0.012 175.861 175.900 -0.044 0.000 1.002 16 Y CA -1.362 56.707 58.100 -0.051 0.000 1.039 16 Y CB 1.800 40.228 38.460 -0.054 0.000 1.271 16 Y HN 0.390 nan 8.280 nan 0.000 0.467 17 R N 1.220 121.790 120.500 0.118 0.000 2.534 17 R HA 0.732 5.064 4.340 -0.014 0.000 0.301 17 R C -1.632 174.710 176.300 0.070 0.000 0.961 17 R CA -0.931 55.212 56.100 0.072 0.000 0.871 17 R CB 1.147 31.476 30.300 0.048 0.000 1.170 17 R HN 0.793 nan 8.270 nan 0.000 0.446 18 c N 0.953 119.583 118.600 0.051 0.000 2.563 18 c HA 0.803 5.365 4.570 -0.014 0.000 0.314 18 c C 0.191 174.297 174.090 0.027 0.000 1.199 18 c CA -0.830 55.519 56.329 0.034 0.000 1.564 18 c CB 1.950 44.470 42.510 0.016 0.000 2.173 18 c HN 0.889 nan 8.230 nan 0.000 0.485 19 T N -1.062 113.503 114.554 0.019 0.000 2.893 19 T HA 0.453 4.795 4.350 -0.014 0.000 0.291 19 T C 0.356 175.060 174.700 0.006 0.000 1.028 19 T CA -0.730 61.378 62.100 0.014 0.000 0.995 19 T CB 1.576 70.453 68.868 0.014 0.000 1.051 19 T HN 0.610 nan 8.240 nan 0.000 0.470 20 K N 1.069 121.470 120.400 0.003 0.000 2.057 20 K HA 0.015 4.327 4.320 -0.014 0.000 0.207 20 K C 2.547 179.145 176.600 -0.003 0.000 1.049 20 K CA 1.513 57.798 56.287 -0.004 0.000 0.931 20 K CB -0.551 31.945 32.500 -0.007 0.000 0.714 20 K HN 0.722 nan 8.250 nan 0.000 0.440 21 A N 1.113 123.932 122.820 -0.001 0.000 1.851 21 A HA -0.164 4.148 4.320 -0.014 0.000 0.216 21 A C 1.954 179.538 177.584 0.000 0.000 1.195 21 A CA 2.243 54.280 52.037 -0.001 0.000 0.622 21 A CB -0.527 18.474 19.000 0.001 0.000 0.831 21 A HN 0.365 nan 8.150 nan 0.000 0.444 22 S N -1.642 114.060 115.700 0.004 0.000 2.575 22 S HA 0.493 4.955 4.470 -0.014 0.000 0.237 22 S C 0.993 175.596 174.600 0.006 0.000 0.975 22 S CA 0.646 58.849 58.200 0.005 0.000 0.960 22 S CB -0.514 62.691 63.200 0.008 0.000 0.822 22 S HN 2.008 nan 8.310 nan 0.000 0.472 23 G N 0.638 109.439 108.800 0.002 0.000 2.593 23 G HA2 -0.227 3.724 3.960 -0.014 0.000 0.237 23 G HA3 -0.227 3.724 3.960 -0.014 0.000 0.237 23 G C -0.436 174.470 174.900 0.010 0.000 1.312 23 G CA -0.439 44.660 45.100 -0.002 0.000 0.896 23 G HN 0.749 nan 8.290 nan 0.000 0.574 24 c N 0.328 118.935 118.600 0.012 0.000 2.298 24 c HA 0.724 5.285 4.570 -0.014 0.000 0.323 24 c C 0.471 174.629 174.090 0.113 0.000 1.284 24 c CA -0.557 55.802 56.329 0.049 0.000 1.577 24 c CB 0.701 43.199 42.510 -0.020 0.000 2.249 24 c HN 0.679 nan 8.230 nan 0.000 0.497 25 K N 2.341 122.819 120.400 0.129 0.000 2.213 25 K HA 0.338 4.650 4.320 -0.014 0.000 0.270 25 K C -0.039 176.631 176.600 0.116 0.000 1.002 25 K CA -0.262 56.093 56.287 0.114 0.000 0.868 25 K CB 0.906 33.437 32.500 0.052 0.000 1.093 25 K HN 0.550 nan 8.250 nan 0.000 0.454 26 K N 2.714 123.161 120.400 0.079 0.000 2.355 26 K HA 0.041 4.353 4.320 -0.014 0.000 0.270 26 K C -0.584 175.902 176.600 -0.189 0.000 1.003 26 K CA 0.159 56.324 56.287 -0.203 0.000 0.957 26 K CB 0.512 32.908 32.500 -0.173 0.000 0.939 26 K HN 0.622 nan 8.250 nan 0.000 0.482 27 Q N 1.031 120.663 119.800 -0.280 0.000 2.482 27 Q HA 0.271 4.602 4.340 -0.014 0.000 0.286 27 Q C -1.327 174.544 176.000 -0.216 0.000 1.007 27 Q CA -1.019 54.679 55.803 -0.176 0.000 0.801 27 Q CB 1.396 30.071 28.738 -0.105 0.000 1.455 27 Q HN 0.380 nan 8.270 nan 0.000 0.398 28 T N 2.306 116.759 114.554 -0.167 0.000 2.771 28 T HA 0.420 4.762 4.350 -0.014 0.000 0.291 28 T C -0.526 174.038 174.700 -0.226 0.000 0.954 28 T CA -0.320 61.645 62.100 -0.226 0.000 1.045 28 T CB 0.209 68.964 68.868 -0.188 0.000 0.917 28 T HN 0.364 nan 8.240 nan 0.000 0.484 29 N N 1.610 120.117 118.700 -0.321 0.000 2.469 29 N HA 0.505 5.237 4.740 -0.014 0.000 0.286 29 N C -1.502 173.726 175.510 -0.471 0.000 1.275 29 N CA -0.522 52.383 53.050 -0.241 0.000 0.790 29 N CB 1.967 40.380 38.487 -0.123 0.000 1.446 29 N HN 0.444 nan 8.380 nan 0.000 0.501 30 Y N -0.007 120.228 120.300 -0.109 0.000 2.536 30 Y HA 0.507 5.049 4.550 -0.014 0.000 0.347 30 Y C 0.059 175.877 175.900 -0.136 0.000 1.000 30 Y CA -0.812 57.198 58.100 -0.150 0.000 1.051 30 Y CB 1.717 40.032 38.460 -0.241 0.000 1.259 30 Y HN 0.194 nan 8.280 nan 0.000 0.468 31 I N 2.713 123.303 120.570 0.032 0.000 2.412 31 I HA 0.421 4.583 4.170 -0.014 0.000 0.296 31 I C -0.825 175.344 176.117 0.086 0.000 0.987 31 I CA -0.784 60.528 61.300 0.020 0.000 1.180 31 I CB 1.569 39.556 38.000 -0.022 0.000 1.340 31 I HN 0.335 nan 8.210 nan 0.000 0.455 32 V N 5.901 125.930 119.914 0.191 0.000 2.588 32 V HA 0.734 4.846 4.120 -0.014 0.000 0.304 32 V C 0.149 176.423 176.094 0.299 0.000 1.042 32 V CA -0.494 62.049 62.300 0.405 0.000 0.877 32 V CB 1.923 33.993 31.823 0.412 0.000 0.996 32 V HN 0.903 nan 8.190 nan 0.000 0.425 33 A N 4.160 127.217 122.820 0.395 0.000 2.351 33 A HA 0.437 4.749 4.320 -0.014 0.000 0.257 33 A C 0.131 177.818 177.584 0.171 0.000 1.087 33 A CA -0.130 51.944 52.037 0.062 0.000 0.798 33 A CB 0.148 18.989 19.000 -0.264 0.000 1.033 33 A HN 1.023 nan 8.150 nan 0.000 0.488 34 D N 0.703 121.077 120.400 -0.042 0.000 2.548 34 D HA 0.232 4.864 4.640 -0.014 0.000 0.231 34 D C 1.403 177.899 176.300 0.327 0.000 1.142 34 D CA 1.069 55.168 54.000 0.165 0.000 0.866 34 D CB 0.664 41.480 40.800 0.027 0.000 1.190 34 D HN 0.634 nan 8.370 nan 0.000 0.469 35 A N 3.295 126.303 122.820 0.313 0.000 1.903 35 A HA -0.180 4.132 4.320 -0.014 0.000 0.219 35 A C 2.137 179.804 177.584 0.138 0.000 1.191 35 A CA 2.201 54.333 52.037 0.158 0.000 0.638 35 A CB -1.325 17.711 19.000 0.061 0.000 0.823 35 A HN 0.718 nan 8.150 nan 0.000 0.451 36 G N -0.748 108.118 108.800 0.111 0.000 2.471 36 G HA2 -0.068 3.884 3.960 -0.014 0.000 0.219 36 G HA3 -0.068 3.884 3.960 -0.014 0.000 0.219 36 G C 1.413 176.344 174.900 0.051 0.000 1.125 36 G CA 0.955 46.098 45.100 0.072 0.000 0.775 36 G HN 0.515 nan 8.290 nan 0.000 0.548 37 I N -0.159 120.433 120.570 0.037 0.000 2.546 37 I HA -0.054 4.108 4.170 -0.014 0.000 0.255 37 I C 2.316 178.377 176.117 -0.094 0.000 1.163 37 I CA 0.537 61.803 61.300 -0.057 0.000 1.457 37 I CB -0.152 37.767 38.000 -0.135 0.000 1.092 37 I HN 0.125 nan 8.210 nan 0.000 0.434 38 H N 1.044 120.062 119.070 -0.086 0.000 2.421 38 H HA 0.059 4.607 4.556 -0.013 0.000 0.298 38 H C 0.980 176.263 175.328 -0.074 0.000 1.087 38 H CA 1.100 57.097 56.048 -0.086 0.000 1.330 38 H CB -0.246 29.499 29.762 -0.028 0.000 1.388 38 H HN 0.351 nan 8.280 nan 0.000 0.526 39 G N -0.251 108.581 108.800 0.054 0.000 3.448 39 G HA2 -0.111 3.840 3.960 -0.014 0.000 0.685 39 G HA3 -0.111 3.840 3.960 -0.014 0.000 0.685 39 G C -0.866 174.036 174.900 0.003 0.000 1.151 39 G CA -0.521 44.588 45.100 0.016 0.000 1.023 39 G HN 0.205 nan 8.290 nan 0.000 0.499 40 I N 2.156 122.727 120.570 0.002 0.000 2.410 40 I HA 0.716 4.878 4.170 -0.014 0.000 0.286 40 I C 0.257 176.398 176.117 0.040 0.000 1.009 40 I CA -0.744 60.544 61.300 -0.020 0.000 1.111 40 I CB 2.023 39.973 38.000 -0.084 0.000 1.262 40 I HN 0.505 nan 8.210 nan 0.000 0.443 41 R N 3.905 124.422 120.500 0.029 0.000 2.707 41 R HA 0.457 4.789 4.340 -0.014 0.000 0.272 41 R C -1.104 175.220 176.300 0.040 0.000 1.011 41 R CA -0.684 55.441 56.100 0.042 0.000 0.893 41 R CB 1.843 32.155 30.300 0.021 0.000 1.233 41 R HN 0.500 nan 8.270 nan 0.000 0.464 42 Q N 1.664 121.490 119.800 0.044 0.000 2.407 42 Q HA 0.225 4.557 4.340 -0.014 0.000 0.214 42 Q C 0.428 176.440 176.000 0.020 0.000 1.043 42 Q CA -0.553 55.270 55.803 0.034 0.000 0.983 42 Q CB 0.697 29.455 28.738 0.034 0.000 1.211 42 Q HN 0.289 nan 8.270 nan 0.000 0.564 43 K N 1.142 121.551 120.400 0.015 0.000 2.211 43 K HA -0.115 4.197 4.320 -0.014 0.000 0.203 43 K C 1.092 177.697 176.600 0.010 0.000 1.050 43 K CA 1.032 57.325 56.287 0.009 0.000 0.945 43 K CB -0.130 32.374 32.500 0.007 0.000 0.732 43 K HN 0.603 nan 8.250 nan 0.000 0.451 44 N N -0.457 118.251 118.700 0.012 0.000 2.370 44 N HA -0.003 4.729 4.740 -0.014 0.000 0.198 44 N C 1.024 176.542 175.510 0.013 0.000 1.156 44 N CA 0.886 53.943 53.050 0.012 0.000 0.839 44 N CB 0.306 38.800 38.487 0.012 0.000 0.989 44 N HN 0.191 nan 8.380 nan 0.000 0.468 45 G N -1.107 107.702 108.800 0.015 0.000 2.267 45 G HA2 -0.280 3.671 3.960 -0.014 0.000 0.257 45 G HA3 -0.280 3.671 3.960 -0.014 0.000 0.257 45 G C 0.391 175.305 174.900 0.023 0.000 0.998 45 G CA 0.292 45.402 45.100 0.017 0.000 0.620 45 G HN 0.854 nan 8.290 nan 0.000 0.529 46 A N 0.617 123.452 122.820 0.025 0.000 2.466 46 A HA 0.626 4.938 4.320 -0.014 0.000 0.238 46 A C 1.302 178.911 177.584 0.043 0.000 1.074 46 A CA 1.142 53.197 52.037 0.031 0.000 0.774 46 A CB 0.141 19.158 19.000 0.028 0.000 1.015 46 A HN 1.825 nan 8.150 nan 0.000 0.498 47 G N -1.304 107.527 108.800 0.051 0.000 2.599 47 G HA2 0.354 4.306 3.960 -0.014 0.000 0.264 47 G HA3 0.354 4.306 3.960 -0.014 0.000 0.264 47 G C 0.357 175.309 174.900 0.086 0.000 1.200 47 G CA -0.040 45.103 45.100 0.073 0.000 0.896 47 G HN 0.847 nan 8.290 nan 0.000 0.536 48 c N 0.257 118.939 118.600 0.136 0.000 2.688 48 c HA 0.667 5.228 4.570 -0.014 0.000 0.297 48 c C 1.174 175.313 174.090 0.082 0.000 1.308 48 c CA 0.151 56.562 56.329 0.136 0.000 1.726 48 c CB -1.579 41.082 42.510 0.252 0.000 1.982 48 c HN 1.259 nan 8.230 nan 0.000 0.604 49 G N 0.773 109.625 108.800 0.087 0.000 2.379 49 G HA2 0.106 4.058 3.960 -0.014 0.000 0.609 49 G HA3 0.106 4.058 3.960 -0.014 0.000 0.609 49 G C -1.771 173.190 174.900 0.101 0.000 1.484 49 G CA -0.850 44.282 45.100 0.053 0.000 0.921 49 G HN 0.096 nan 8.290 nan 0.000 0.658 50 D N -0.184 120.269 120.400 0.088 0.000 2.283 50 D HA 0.360 4.992 4.640 -0.014 0.000 0.248 50 D C 0.312 176.703 176.300 0.152 0.000 1.072 50 D CA -0.035 54.045 54.000 0.134 0.000 0.929 50 D CB 1.180 42.048 40.800 0.113 0.000 1.182 50 D HN 0.526 nan 8.370 nan 0.000 0.433 51 W N 1.212 122.526 121.300 0.024 0.000 2.443 51 W HA 0.268 4.921 4.660 -0.013 0.000 0.335 51 W C 1.254 177.766 176.519 -0.012 0.000 1.382 51 W CA 1.343 58.693 57.345 0.008 0.000 1.305 51 W CB -0.027 29.419 29.460 -0.023 0.000 1.283 51 W HN 0.642 nan 8.180 nan 0.000 0.567 52 G N 2.941 111.375 108.800 -0.611 0.000 2.211 52 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.201 52 G HA3 -0.184 3.767 3.960 -0.014 0.000 0.201 52 G C -0.117 174.623 174.900 -0.266 0.000 0.997 52 G CA -0.001 44.750 45.100 -0.583 0.000 0.652 52 G HN 0.503 nan 8.290 nan 0.000 0.500 53 Q N 0.015 119.717 119.800 -0.165 0.000 2.495 53 Q HA 0.503 4.835 4.340 -0.014 0.000 0.287 53 Q C -0.041 175.905 176.000 -0.090 0.000 1.078 53 Q CA -0.742 55.000 55.803 -0.102 0.000 0.793 53 Q CB 1.127 29.828 28.738 -0.061 0.000 1.459 53 Q HN 0.457 nan 8.270 nan 0.000 0.422 54 K N 1.537 121.884 120.400 -0.087 0.000 2.397 54 K HA 0.165 4.477 4.320 -0.014 0.000 0.265 54 K C -2.068 174.458 176.600 -0.122 0.000 0.982 54 K CA -1.018 55.206 56.287 -0.105 0.000 0.931 54 K CB -0.509 31.938 32.500 -0.088 0.000 0.943 54 K HN 0.334 nan 8.250 nan 0.000 0.501 55 P HA -0.085 nan 4.420 nan 0.000 0.274 55 P C -0.544 176.682 177.300 -0.123 0.000 1.231 55 P CA -0.331 62.636 63.100 -0.223 0.000 0.790 55 P CB 0.387 31.828 31.700 -0.432 0.000 0.951 56 N N 1.008 119.662 118.700 -0.078 0.000 2.219 56 N HA -0.142 4.589 4.740 -0.014 0.000 0.263 56 N C 1.270 176.752 175.510 -0.046 0.000 1.269 56 N CA 0.524 53.550 53.050 -0.039 0.000 0.831 56 N CB 0.548 39.029 38.487 -0.011 0.000 1.059 56 N HN 0.409 nan 8.380 nan 0.000 0.475 57 A N 3.101 125.899 122.820 -0.036 0.000 2.014 57 A HA -0.110 4.202 4.320 -0.014 0.000 0.218 57 A C 2.120 179.689 177.584 -0.025 0.000 1.163 57 A CA 1.798 53.814 52.037 -0.035 0.000 0.652 57 A CB -0.539 18.443 19.000 -0.030 0.000 0.808 57 A HN 0.833 nan 8.150 nan 0.000 0.449 58 T N -1.824 112.720 114.554 -0.016 0.000 2.978 58 T HA 0.187 4.529 4.350 -0.014 0.000 0.262 58 T C 1.806 176.502 174.700 -0.006 0.000 1.063 58 T CA 1.598 63.692 62.100 -0.009 0.000 1.140 58 T CB -0.293 68.572 68.868 -0.004 0.000 0.886 58 T HN 0.426 nan 8.240 nan 0.000 0.470 59 A N -0.245 122.572 122.820 -0.005 0.000 2.072 59 A HA 0.287 4.599 4.320 -0.014 0.000 0.216 59 A C 1.500 179.081 177.584 -0.005 0.000 1.156 59 A CA 0.497 52.537 52.037 0.005 0.000 0.701 59 A CB -0.271 18.742 19.000 0.022 0.000 0.816 59 A HN 0.634 nan 8.150 nan 0.000 0.458 60 c N 0.530 119.113 118.600 -0.029 0.000 3.414 60 c HA 0.356 4.918 4.570 -0.014 0.000 0.208 60 c C -1.571 172.491 174.090 -0.047 0.000 1.422 60 c CA -0.771 55.530 56.329 -0.046 0.000 1.437 60 c CB 0.423 42.872 42.510 -0.101 0.000 1.850 60 c HN 0.463 nan 8.230 nan 0.000 0.481 61 P HA -0.001 nan 4.420 nan 0.000 0.225 61 P C -0.015 177.268 177.300 -0.028 0.000 1.156 61 P CA 1.580 64.664 63.100 -0.028 0.000 0.787 61 P CB 0.404 32.093 31.700 -0.018 0.000 0.802 62 D N -2.944 117.440 120.400 -0.026 0.000 2.692 62 D HA 0.086 4.717 4.640 -0.014 0.000 0.303 62 D C 0.713 177.002 176.300 -0.018 0.000 1.278 62 D CA -0.820 53.166 54.000 -0.023 0.000 0.852 62 D CB 0.327 41.118 40.800 -0.015 0.000 1.375 62 D HN -0.246 nan 8.370 nan 0.000 0.453 63 E N -0.512 119.681 120.200 -0.012 0.000 2.072 63 E HA -0.134 4.208 4.350 -0.014 0.000 0.191 63 E C 1.912 178.522 176.600 0.016 0.000 0.985 63 E CA 1.293 57.695 56.400 0.002 0.000 0.801 63 E CB -0.183 29.520 29.700 0.004 0.000 0.750 63 E HN 0.496 nan 8.360 nan 0.000 0.452 64 A N 0.342 123.168 122.820 0.010 0.000 1.930 64 A HA -0.139 4.173 4.320 -0.014 0.000 0.217 64 A C 2.302 179.896 177.584 0.017 0.000 1.175 64 A CA 1.681 53.726 52.037 0.013 0.000 0.627 64 A CB -0.370 18.634 19.000 0.006 0.000 0.815 64 A HN 0.223 nan 8.150 nan 0.000 0.443 65 S N -1.235 114.471 115.700 0.011 0.000 2.383 65 S HA -0.177 4.284 4.470 -0.014 0.000 0.227 65 S C 1.951 176.566 174.600 0.025 0.000 1.026 65 S CA 1.052 59.260 58.200 0.012 0.000 0.981 65 S CB -0.819 62.383 63.200 0.004 0.000 0.818 65 S HN 0.728 nan 8.310 nan 0.000 0.472 66 c N 1.948 120.566 118.600 0.030 0.000 2.432 66 c HA -0.002 4.560 4.570 -0.014 0.000 0.277 66 c C 3.030 177.190 174.090 0.116 0.000 1.249 66 c CA 0.886 57.252 56.329 0.061 0.000 1.725 66 c CB -1.426 41.103 42.510 0.033 0.000 2.028 66 c HN 0.621 nan 8.230 nan 0.000 0.477 67 A N -0.162 122.717 122.820 0.097 0.000 1.902 67 A HA -0.210 4.102 4.320 -0.014 0.000 0.217 67 A C 2.142 179.751 177.584 0.043 0.000 1.181 67 A CA 2.032 54.116 52.037 0.078 0.000 0.623 67 A CB -0.538 18.493 19.000 0.051 0.000 0.818 67 A HN 0.731 nan 8.150 nan 0.000 0.443 68 K N -0.383 120.037 120.400 0.032 0.000 2.025 68 K HA -0.085 4.227 4.320 -0.014 0.000 0.207 68 K C 1.614 178.228 176.600 0.022 0.000 1.049 68 K CA 1.787 58.084 56.287 0.018 0.000 0.933 68 K CB -0.222 32.286 32.500 0.013 0.000 0.714 68 K HN 0.625 nan 8.250 nan 0.000 0.438 69 N N -1.003 117.718 118.700 0.035 0.000 2.463 69 N HA 0.017 4.749 4.740 -0.014 0.000 0.181 69 N C -0.662 174.880 175.510 0.053 0.000 1.078 69 N CA -0.082 52.989 53.050 0.036 0.000 0.902 69 N CB 0.407 38.915 38.487 0.035 0.000 0.970 69 N HN 0.040 nan 8.380 nan 0.000 0.451 70 c N 2.193 120.840 118.600 0.077 0.000 2.264 70 c HA 0.433 4.995 4.570 -0.014 0.000 0.322 70 c C -0.386 173.715 174.090 0.019 0.000 1.210 70 c CA -1.091 55.300 56.329 0.103 0.000 1.539 70 c CB -0.587 42.091 42.510 0.279 0.000 2.167 70 c HN 0.231 nan 8.230 nan 0.000 0.463 71 I N 4.118 124.681 120.570 -0.012 0.000 2.353 71 I HA 0.390 4.552 4.170 -0.014 0.000 0.293 71 I C 0.097 176.157 176.117 -0.095 0.000 0.992 71 I CA -0.586 60.678 61.300 -0.059 0.000 1.268 71 I CB 1.159 39.133 38.000 -0.043 0.000 1.387 71 I HN 0.568 nan 8.210 nan 0.000 0.478 72 L N 5.552 126.677 121.223 -0.163 0.000 2.295 72 L HA 0.418 4.750 4.340 -0.014 0.000 0.285 72 L C 0.098 176.865 176.870 -0.172 0.000 1.035 72 L CA -0.018 54.706 54.840 -0.194 0.000 0.806 72 L CB 1.220 43.087 42.059 -0.321 0.000 1.214 72 L HN 0.543 nan 8.230 nan 0.000 0.426 73 S N 3.133 118.793 115.700 -0.067 0.000 2.475 73 S HA 0.459 4.921 4.470 -0.014 0.000 0.281 73 S C 0.336 174.992 174.600 0.093 0.000 1.198 73 S CA -0.396 57.797 58.200 -0.011 0.000 1.063 73 S CB 1.303 64.508 63.200 0.009 0.000 0.972 73 S HN 0.894 nan 8.310 nan 0.000 0.486 74 G N 2.656 111.520 108.800 0.107 0.000 2.391 74 G HA2 0.256 4.207 3.960 -0.014 0.000 0.234 74 G HA3 0.256 4.207 3.960 -0.014 0.000 0.234 74 G C -0.448 174.568 174.900 0.194 0.000 1.284 74 G CA -0.157 45.103 45.100 0.267 0.000 0.873 74 G HN 0.630 nan 8.290 nan 0.000 0.549 75 M N 2.645 122.365 119.600 0.200 0.000 2.078 75 M HA 0.203 4.675 4.480 -0.014 0.000 0.320 75 M C -0.474 175.887 176.300 0.103 0.000 0.969 75 M CA -0.882 54.409 55.300 -0.015 0.000 0.929 75 M CB 1.633 33.953 32.600 -0.467 0.000 1.504 75 M HN 0.768 nan 8.290 nan 0.000 0.419 76 D N 1.435 121.881 120.400 0.075 0.000 2.447 76 D HA 0.201 4.833 4.640 -0.014 0.000 0.265 76 D C 0.901 177.298 176.300 0.161 0.000 1.250 76 D CA -0.520 53.539 54.000 0.098 0.000 1.046 76 D CB 0.340 41.174 40.800 0.057 0.000 1.095 76 D HN 0.527 nan 8.370 nan 0.000 0.555 77 S N -0.408 115.359 115.700 0.112 0.000 2.399 77 S HA -0.201 4.261 4.470 -0.014 0.000 0.231 77 S C 1.417 176.079 174.600 0.103 0.000 1.022 77 S CA 0.730 58.998 58.200 0.113 0.000 0.983 77 S CB -0.559 62.669 63.200 0.048 0.000 0.803 77 S HN 0.448 nan 8.310 nan 0.000 0.480 78 N N 2.497 121.234 118.700 0.061 0.000 2.188 78 N HA 0.095 4.826 4.740 -0.014 0.000 0.184 78 N C 1.951 177.471 175.510 0.017 0.000 1.018 78 N CA 1.365 54.436 53.050 0.035 0.000 0.858 78 N CB -0.852 37.646 38.487 0.017 0.000 0.989 78 N HN 0.578 nan 8.380 nan 0.000 0.426 79 A N 0.300 123.121 122.820 0.001 0.000 1.877 79 A HA -0.159 4.153 4.320 -0.014 0.000 0.216 79 A C 1.984 179.481 177.584 -0.146 0.000 1.186 79 A CA 1.076 53.060 52.037 -0.089 0.000 0.620 79 A CB -0.945 17.983 19.000 -0.120 0.000 0.822 79 A HN 0.264 nan 8.150 nan 0.000 0.443 80 Y N -0.247 120.006 120.300 -0.079 0.000 2.097 80 Y HA -0.230 4.312 4.550 -0.014 0.000 0.282 80 Y C 2.552 178.418 175.900 -0.058 0.000 1.152 80 Y CA 2.228 60.281 58.100 -0.079 0.000 1.136 80 Y CB -0.347 38.076 38.460 -0.061 0.000 0.975 80 Y HN 0.200 nan 8.280 nan 0.000 0.498 81 K N 0.492 120.957 120.400 0.108 0.000 2.020 81 K HA -0.193 4.119 4.320 -0.014 0.000 0.212 81 K C 1.598 178.201 176.600 0.006 0.000 1.050 81 K CA 1.907 58.222 56.287 0.047 0.000 0.929 81 K CB -0.437 32.084 32.500 0.035 0.000 0.714 81 K HN 0.231 nan 8.250 nan 0.000 0.443 82 N N -0.049 118.642 118.700 -0.015 0.000 2.364 82 N HA -0.118 4.614 4.740 -0.014 0.000 0.183 82 N C 1.024 176.499 175.510 -0.059 0.000 1.022 82 N CA 1.168 54.197 53.050 -0.035 0.000 0.883 82 N CB -0.129 38.335 38.487 -0.037 0.000 0.965 82 N HN 0.246 nan 8.380 nan 0.000 0.438 83 A N -0.036 122.733 122.820 -0.085 0.000 2.278 83 A HA 0.413 4.725 4.320 -0.014 0.000 0.212 83 A C 1.427 178.969 177.584 -0.070 0.000 1.213 83 A CA 0.563 52.533 52.037 -0.113 0.000 0.840 83 A CB -0.378 18.496 19.000 -0.210 0.000 0.866 83 A HN 0.273 nan 8.150 nan 0.000 0.489 84 G N -0.791 107.987 108.800 -0.036 0.000 2.147 84 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.244 84 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.244 84 G C -0.081 174.824 174.900 0.009 0.000 1.005 84 G CA 0.430 45.517 45.100 -0.021 0.000 0.713 84 G HN 0.550 nan 8.290 nan 0.000 0.515 85 I N 1.578 122.176 120.570 0.045 0.000 2.410 85 I HA 0.612 4.774 4.170 -0.014 0.000 0.286 85 I C 0.266 176.438 176.117 0.092 0.000 1.009 85 I CA -0.235 61.120 61.300 0.090 0.000 1.111 85 I CB 2.183 40.295 38.000 0.186 0.000 1.262 85 I HN 0.271 nan 8.210 nan 0.000 0.443 86 T N 0.865 115.448 114.554 0.048 0.000 2.900 86 T HA 0.807 5.148 4.350 -0.014 0.000 0.303 86 T C -0.371 174.333 174.700 0.006 0.000 1.142 86 T CA -0.767 61.347 62.100 0.024 0.000 1.007 86 T CB 2.093 70.971 68.868 0.017 0.000 1.156 86 T HN 0.555 nan 8.240 nan 0.000 0.490 87 T N -1.937 112.609 114.554 -0.013 0.000 2.907 87 T HA 0.829 5.171 4.350 -0.014 0.000 0.290 87 T C -0.595 174.093 174.700 -0.020 0.000 1.066 87 T CA -1.007 61.082 62.100 -0.019 0.000 1.012 87 T CB 1.828 70.669 68.868 -0.044 0.000 1.184 87 T HN 1.026 nan 8.240 nan 0.000 0.522 88 S N -0.271 115.417 115.700 -0.019 0.000 2.481 88 S HA 0.547 5.008 4.470 -0.014 0.000 0.262 88 S C 0.717 175.309 174.600 -0.014 0.000 1.061 88 S CA 0.563 58.754 58.200 -0.016 0.000 1.039 88 S CB 0.058 63.254 63.200 -0.007 0.000 1.170 88 S HN 2.130 nan 8.310 nan 0.000 0.437 89 G N 5.547 114.332 108.800 -0.025 0.000 2.677 89 G HA2 -0.403 3.549 3.960 -0.014 0.000 0.321 89 G HA3 -0.403 3.549 3.960 -0.014 0.000 0.321 89 G C 0.423 175.307 174.900 -0.027 0.000 1.181 89 G CA 1.192 46.279 45.100 -0.022 0.000 0.965 89 G HN 1.522 nan 8.290 nan 0.000 0.548 90 N N 1.148 119.860 118.700 0.020 0.000 2.214 90 N HA 0.302 5.034 4.740 -0.014 0.000 0.214 90 N C 0.133 175.670 175.510 0.044 0.000 1.132 90 N CA 0.419 53.492 53.050 0.039 0.000 0.856 90 N CB 0.376 38.960 38.487 0.161 0.000 1.020 90 N HN 0.742 nan 8.380 nan 0.000 0.509 91 K N 0.375 120.791 120.400 0.026 0.000 2.159 91 K HA 0.422 4.734 4.320 -0.014 0.000 0.266 91 K C -1.314 175.304 176.600 0.029 0.000 0.975 91 K CA -0.969 55.339 56.287 0.035 0.000 0.865 91 K CB 2.084 34.596 32.500 0.021 0.000 1.087 91 K HN 0.036 nan 8.250 nan 0.000 0.446 92 L N 2.674 123.933 121.223 0.060 0.000 2.316 92 L HA 0.365 4.697 4.340 -0.014 0.000 0.280 92 L C -0.774 176.138 176.870 0.070 0.000 1.006 92 L CA -0.344 54.538 54.840 0.069 0.000 0.836 92 L CB 1.131 43.253 42.059 0.106 0.000 1.221 92 L HN 0.569 nan 8.230 nan 0.000 0.418 93 R N 5.612 126.134 120.500 0.037 0.000 2.265 93 R HA 0.616 4.948 4.340 -0.014 0.000 0.319 93 R C -1.582 174.735 176.300 0.029 0.000 1.006 93 R CA -0.555 55.554 56.100 0.015 0.000 0.880 93 R CB 0.692 30.993 30.300 0.000 0.000 1.077 93 R HN 0.769 nan 8.270 nan 0.000 0.454 94 L N 5.261 126.498 121.223 0.023 0.000 2.319 94 L HA 0.376 4.708 4.340 -0.014 0.000 0.281 94 L C -0.507 176.360 176.870 -0.005 0.000 1.005 94 L CA -0.699 54.160 54.840 0.031 0.000 0.828 94 L CB 1.931 44.044 42.059 0.090 0.000 1.227 94 L HN 0.565 nan 8.230 nan 0.000 0.415 95 Q N 1.744 121.533 119.800 -0.018 0.000 2.293 95 Q HA 0.208 4.540 4.340 -0.014 0.000 0.261 95 Q C 0.223 176.178 176.000 -0.076 0.000 0.960 95 Q CA -0.577 55.202 55.803 -0.041 0.000 0.882 95 Q CB 2.705 31.423 28.738 -0.033 0.000 1.275 95 Q HN 0.418 nan 8.270 nan 0.000 0.445 96 Q N 2.200 121.931 119.800 -0.115 0.000 2.123 96 Q HA -0.006 4.326 4.340 -0.014 0.000 0.199 96 Q C -0.587 175.282 176.000 -0.219 0.000 0.966 96 Q CA 1.467 57.136 55.803 -0.223 0.000 0.845 96 Q CB 0.402 28.943 28.738 -0.328 0.000 0.907 96 Q HN 0.607 nan 8.270 nan 0.000 0.439 97 L N 0.555 121.700 121.223 -0.131 0.000 2.408 97 L HA 0.464 4.796 4.340 -0.014 0.000 0.268 97 L C -1.063 175.781 176.870 -0.043 0.000 0.986 97 L CA -0.670 54.122 54.840 -0.081 0.000 0.820 97 L CB 2.351 44.390 42.059 -0.033 0.000 1.303 97 L HN -0.025 nan 8.230 nan 0.000 0.411 98 I N 3.658 124.207 120.570 -0.034 0.000 2.411 98 I HA 0.290 4.452 4.170 -0.014 0.000 0.284 98 I C -0.185 175.925 176.117 -0.011 0.000 1.012 98 I CA -0.419 60.868 61.300 -0.022 0.000 1.119 98 I CB 1.311 39.295 38.000 -0.027 0.000 1.261 98 I HN 0.705 nan 8.210 nan 0.000 0.448 99 N N 6.050 124.748 118.700 -0.004 0.000 2.725 99 N HA -0.221 4.511 4.740 -0.014 0.000 0.251 99 N C 0.184 175.699 175.510 0.008 0.000 1.031 99 N CA 0.614 53.666 53.050 0.002 0.000 0.720 99 N CB -0.816 37.671 38.487 -0.000 0.000 0.930 99 N HN 0.714 nan 8.380 nan 0.000 0.543 100 N N -1.639 117.071 118.700 0.016 0.000 2.708 100 N HA -0.232 4.500 4.740 -0.014 0.000 0.251 100 N C -0.653 174.875 175.510 0.031 0.000 1.123 100 N CA 1.247 54.315 53.050 0.029 0.000 0.739 100 N CB -0.856 37.649 38.487 0.031 0.000 1.113 100 N HN 0.684 nan 8.380 nan 0.000 0.561 101 Q N 0.377 120.185 119.800 0.014 0.000 2.322 101 Q HA 0.477 4.809 4.340 -0.014 0.000 0.265 101 Q C 0.259 176.253 176.000 -0.010 0.000 0.985 101 Q CA -0.527 55.281 55.803 0.009 0.000 0.849 101 Q CB 2.260 30.995 28.738 -0.004 0.000 1.274 101 Q HN 0.229 nan 8.270 nan 0.000 0.449 102 L N 4.467 125.691 121.223 0.002 0.000 2.500 102 L HA 0.006 4.337 4.340 -0.014 0.000 0.272 102 L C 0.408 177.224 176.870 -0.089 0.000 1.149 102 L CA 0.163 54.972 54.840 -0.052 0.000 0.897 102 L CB 0.368 42.438 42.059 0.019 0.000 1.178 102 L HN 0.768 nan 8.230 nan 0.000 0.473 103 V N 0.732 120.567 119.914 -0.132 0.000 3.359 103 V HA 0.088 4.200 4.120 -0.014 0.000 0.245 103 V C 1.280 177.291 176.094 -0.138 0.000 1.247 103 V CA 0.465 62.696 62.300 -0.115 0.000 1.145 103 V CB 0.043 31.809 31.823 -0.095 0.000 0.906 103 V HN 0.924 nan 8.190 nan 0.000 0.464 104 S N 2.771 118.363 115.700 -0.179 0.000 3.247 104 S HA -0.101 4.361 4.470 -0.014 0.000 0.341 104 S C -1.215 173.318 174.600 -0.111 0.000 0.924 104 S CA 0.433 58.533 58.200 -0.167 0.000 1.323 104 S CB -1.182 61.887 63.200 -0.219 0.000 0.918 104 S HN 0.783 nan 8.310 nan 0.000 0.523 105 P HA 0.253 nan 4.420 nan 0.000 0.272 105 P C -0.274 176.974 177.300 -0.086 0.000 1.230 105 P CA -0.163 62.883 63.100 -0.091 0.000 0.788 105 P CB 0.509 32.172 31.700 -0.062 0.000 0.949 106 R N 1.189 121.594 120.500 -0.158 0.000 2.514 106 R HA 0.537 4.869 4.340 -0.014 0.000 0.296 106 R C -1.096 174.964 176.300 -0.401 0.000 1.012 106 R CA -0.763 55.202 56.100 -0.224 0.000 0.897 106 R CB 1.378 31.524 30.300 -0.256 0.000 1.184 106 R HN 0.390 nan 8.270 nan 0.000 0.440 107 V N 1.007 120.657 119.914 -0.440 0.000 3.001 107 V HA 0.716 4.828 4.120 -0.014 0.000 0.314 107 V C -1.571 174.135 176.094 -0.646 0.000 1.099 107 V CA -0.854 61.122 62.300 -0.540 0.000 0.989 107 V CB 1.835 33.560 31.823 -0.163 0.000 1.040 107 V HN 0.657 nan 8.190 nan 0.000 0.434 108 Y N 1.669 121.963 120.300 -0.010 0.000 2.524 108 Y HA 0.762 5.304 4.550 -0.013 0.000 0.344 108 Y C -0.322 175.580 175.900 0.003 0.000 1.012 108 Y CA -1.543 56.505 58.100 -0.086 0.000 1.068 108 Y CB 1.808 40.131 38.460 -0.228 0.000 1.249 108 Y HN 0.756 nan 8.280 nan 0.000 0.468 109 L N 3.353 124.658 121.223 0.137 0.000 2.265 109 L HA 0.476 4.808 4.340 -0.014 0.000 0.288 109 L C -1.057 175.922 176.870 0.181 0.000 1.058 109 L CA 0.043 54.947 54.840 0.107 0.000 0.809 109 L CB 0.070 42.160 42.059 0.052 0.000 1.179 109 L HN 0.555 nan 8.230 nan 0.000 0.429 110 L N 4.637 125.939 121.223 0.131 0.000 2.325 110 L HA 0.422 4.754 4.340 -0.014 0.000 0.279 110 L C 0.535 177.448 176.870 0.071 0.000 1.054 110 L CA -0.776 54.121 54.840 0.095 0.000 0.804 110 L CB 1.282 43.301 42.059 -0.066 0.000 1.200 110 L HN 0.615 nan 8.230 nan 0.000 0.436 111 E N 1.216 121.451 120.200 0.059 0.000 2.447 111 E HA -0.112 4.230 4.350 -0.014 0.000 0.259 111 E C 0.589 177.248 176.600 0.097 0.000 1.196 111 E CA 0.005 56.439 56.400 0.057 0.000 0.995 111 E CB 0.716 30.439 29.700 0.038 0.000 0.974 111 E HN 0.586 nan 8.360 nan 0.000 0.465 112 E N 1.298 121.567 120.200 0.113 0.000 2.118 112 E HA -0.234 4.108 4.350 -0.014 0.000 0.195 112 E C 1.415 178.093 176.600 0.130 0.000 0.992 112 E CA 1.411 57.928 56.400 0.195 0.000 0.804 112 E CB -0.010 29.754 29.700 0.105 0.000 0.741 112 E HN 0.493 nan 8.360 nan 0.000 0.458 113 N N 0.307 119.034 118.700 0.046 0.000 2.515 113 N HA -0.132 4.600 4.740 -0.014 0.000 0.185 113 N C 0.183 175.668 175.510 -0.043 0.000 1.109 113 N CA 0.968 54.018 53.050 0.001 0.000 0.903 113 N CB 0.092 38.583 38.487 0.006 0.000 0.969 113 N HN 0.082 nan 8.380 nan 0.000 0.450 114 K N -0.931 119.415 120.400 -0.090 0.000 3.529 114 K HA -0.199 4.113 4.320 -0.014 0.000 0.313 114 K C 0.746 177.314 176.600 -0.052 0.000 1.316 114 K CA 1.427 57.596 56.287 -0.196 0.000 0.988 114 K CB -1.098 31.210 32.500 -0.319 0.000 1.252 114 K HN 0.169 nan 8.250 nan 0.000 0.438 115 K N 0.865 121.260 120.400 -0.008 0.000 2.379 115 K HA 0.151 4.463 4.320 -0.014 0.000 0.194 115 K C -0.175 176.372 176.600 -0.090 0.000 1.031 115 K CA 0.494 56.781 56.287 -0.000 0.000 1.037 115 K CB 0.409 32.907 32.500 -0.003 0.000 0.824 115 K HN 0.075 nan 8.250 nan 0.000 0.516 116 K N -0.134 120.201 120.400 -0.108 0.000 2.464 116 K HA 0.270 4.582 4.320 -0.014 0.000 0.253 116 K C -1.343 175.195 176.600 -0.104 0.000 0.933 116 K CA -0.957 55.249 56.287 -0.136 0.000 0.801 116 K CB 1.500 33.975 32.500 -0.041 0.000 1.271 116 K HN -0.218 nan 8.250 nan 0.000 0.430 117 Y N 1.393 121.692 120.300 -0.001 0.000 2.610 117 Y HA -0.022 4.520 4.550 -0.013 0.000 0.332 117 Y C 0.762 176.661 175.900 -0.002 0.000 1.201 117 Y CA -0.215 57.883 58.100 -0.005 0.000 1.465 117 Y CB 0.293 38.736 38.460 -0.028 0.000 1.283 117 Y HN 0.508 nan 8.280 nan 0.000 0.563 118 E N 3.857 124.161 120.200 0.174 0.000 1.985 118 E HA 0.071 4.413 4.350 -0.014 0.000 0.268 118 E C -0.864 175.782 176.600 0.076 0.000 1.219 118 E CA -0.220 56.241 56.400 0.103 0.000 0.942 118 E CB -0.100 29.649 29.700 0.082 0.000 1.045 118 E HN 0.274 nan 8.360 nan 0.000 0.413 119 M N 5.058 124.695 119.600 0.062 0.000 2.268 119 M HA 0.134 4.606 4.480 -0.014 0.000 0.349 119 M C -0.405 175.830 176.300 -0.109 0.000 1.485 119 M CA 0.191 55.468 55.300 -0.038 0.000 1.094 119 M CB -0.323 32.262 32.600 -0.026 0.000 1.843 119 M HN 0.429 nan 8.290 nan 0.000 0.460 120 L N 4.820 125.918 121.223 -0.207 0.000 2.307 120 L HA 0.390 4.721 4.340 -0.014 0.000 0.284 120 L C 0.212 176.855 176.870 -0.380 0.000 1.023 120 L CA -0.500 54.251 54.840 -0.148 0.000 0.810 120 L CB 0.922 42.958 42.059 -0.037 0.000 1.231 120 L HN 0.570 nan 8.230 nan 0.000 0.423 121 H N 5.692 124.775 119.070 0.022 0.000 2.632 121 H HA 0.248 4.796 4.556 -0.013 0.000 0.258 121 H C 0.504 175.845 175.328 0.021 0.000 1.278 121 H CA -0.316 55.737 56.048 0.007 0.000 1.352 121 H CB 1.432 31.204 29.762 0.018 0.000 1.418 121 H HN 0.614 nan 8.280 nan 0.000 0.513 122 L N 0.831 122.070 121.223 0.027 0.000 2.529 122 L HA 0.049 4.381 4.340 -0.014 0.000 0.223 122 L C 0.695 177.608 176.870 0.072 0.000 1.113 122 L CA 0.386 55.246 54.840 0.034 0.000 0.861 122 L CB 0.196 42.134 42.059 -0.202 0.000 1.012 122 L HN 0.297 nan 8.230 nan 0.000 0.461 123 T N 1.032 115.613 114.554 0.045 0.000 2.793 123 T HA 0.263 4.605 4.350 -0.014 0.000 0.289 123 T C 1.134 175.911 174.700 0.130 0.000 0.956 123 T CA 0.996 63.153 62.100 0.095 0.000 1.177 123 T CB 0.679 69.583 68.868 0.060 0.000 0.897 123 T HN 0.581 nan 8.240 nan 0.000 0.533 124 G N 2.895 111.793 108.800 0.163 0.000 2.175 124 G HA2 -0.229 3.723 3.960 -0.014 0.000 0.244 124 G HA3 -0.229 3.723 3.960 -0.014 0.000 0.244 124 G C 0.339 175.316 174.900 0.129 0.000 0.982 124 G CA 0.265 45.435 45.100 0.117 0.000 0.641 124 G HN 1.162 nan 8.290 nan 0.000 0.527 125 T N -2.920 111.754 114.554 0.199 0.000 2.742 125 T HA 0.757 5.099 4.350 -0.014 0.000 0.282 125 T C -0.734 174.113 174.700 0.244 0.000 1.025 125 T CA 0.045 62.257 62.100 0.187 0.000 1.020 125 T CB 2.983 71.964 68.868 0.188 0.000 1.317 125 T HN 0.496 nan 8.240 nan 0.000 0.538 126 E N -0.574 119.748 120.200 0.203 0.000 2.256 126 E HA 0.620 4.962 4.350 -0.014 0.000 0.267 126 E C -2.037 174.729 176.600 0.276 0.000 0.892 126 E CA -1.016 55.485 56.400 0.168 0.000 0.775 126 E CB 1.802 31.539 29.700 0.062 0.000 1.207 126 E HN 0.561 nan 8.360 nan 0.000 0.420 127 F N 2.208 122.232 119.950 0.124 0.000 2.539 127 F HA 0.531 5.049 4.527 -0.014 0.000 0.318 127 F C -1.281 174.571 175.800 0.085 0.000 1.135 127 F CA -0.307 57.790 58.000 0.161 0.000 0.915 127 F CB 2.027 41.199 39.000 0.286 0.000 1.176 127 F HN 0.334 nan 8.300 nan 0.000 0.440 128 S N 5.602 121.194 115.700 -0.180 0.000 2.542 128 S HA 0.841 5.303 4.470 -0.014 0.000 0.293 128 S C -1.520 172.987 174.600 -0.156 0.000 1.089 128 S CA -0.492 57.619 58.200 -0.149 0.000 0.961 128 S CB 1.643 64.747 63.200 -0.160 0.000 1.062 128 S HN 0.575 nan 8.310 nan 0.000 0.483 129 F N -0.439 119.425 119.950 -0.143 0.000 2.654 129 F HA 0.697 5.216 4.527 -0.014 0.000 0.308 129 F C -1.324 174.417 175.800 -0.098 0.000 1.108 129 F CA -1.064 56.872 58.000 -0.107 0.000 0.957 129 F CB 0.743 39.742 39.000 -0.001 0.000 1.309 129 F HN 0.265 nan 8.300 nan 0.000 0.446 130 D N 1.473 121.930 120.400 0.095 0.000 2.277 130 D HA 0.653 5.285 4.640 -0.014 0.000 0.250 130 D C -1.042 175.300 176.300 0.070 0.000 1.032 130 D CA -0.342 53.628 54.000 -0.051 0.000 0.947 130 D CB 2.374 43.149 40.800 -0.041 0.000 1.159 130 D HN 0.641 nan 8.370 nan 0.000 0.460 131 V N 0.303 120.074 119.914 -0.238 0.000 3.048 131 V HA 0.291 4.403 4.120 -0.014 0.000 0.303 131 V C -1.698 174.162 176.094 -0.390 0.000 1.214 131 V CA -0.614 61.532 62.300 -0.257 0.000 0.984 131 V CB 2.273 33.981 31.823 -0.191 0.000 1.054 131 V HN 0.476 nan 8.190 nan 0.000 0.430 132 E N 6.010 126.062 120.200 -0.247 0.000 2.145 132 E HA 0.417 4.759 4.350 -0.014 0.000 0.262 132 E C -0.189 176.367 176.600 -0.075 0.000 0.883 132 E CA -0.595 55.722 56.400 -0.138 0.000 0.748 132 E CB 1.619 31.262 29.700 -0.094 0.000 1.140 132 E HN 0.567 nan 8.360 nan 0.000 0.417 133 M N 1.361 120.987 119.600 0.043 0.000 2.333 133 M HA 0.061 4.533 4.480 -0.014 0.000 0.257 133 M C 1.484 177.843 176.300 0.099 0.000 1.078 133 M CA 0.250 55.634 55.300 0.140 0.000 1.005 133 M CB 0.031 32.856 32.600 0.375 0.000 1.444 133 M HN 0.528 nan 8.290 nan 0.000 0.496 134 E N 1.981 122.217 120.200 0.060 0.000 2.147 134 E HA -0.191 4.151 4.350 -0.014 0.000 0.199 134 E C 0.613 177.225 176.600 0.019 0.000 1.005 134 E CA 1.253 57.672 56.400 0.033 0.000 0.810 134 E CB 0.151 29.863 29.700 0.019 0.000 0.736 134 E HN 0.451 nan 8.360 nan 0.000 0.460 135 K N 0.156 120.565 120.400 0.014 0.000 2.627 135 K HA 0.197 4.508 4.320 -0.014 0.000 0.212 135 K C -0.211 176.398 176.600 0.015 0.000 1.041 135 K CA -0.043 56.249 56.287 0.008 0.000 1.205 135 K CB 0.171 32.670 32.500 -0.001 0.000 0.936 135 K HN 0.020 nan 8.250 nan 0.000 0.489 136 L N 1.836 123.074 121.223 0.025 0.000 2.345 136 L HA 0.409 4.741 4.340 -0.014 0.000 0.274 136 L C -2.573 174.306 176.870 0.015 0.000 0.999 136 L CA -2.255 52.601 54.840 0.027 0.000 0.849 136 L CB 1.325 43.410 42.059 0.043 0.000 1.220 136 L HN -0.096 nan 8.230 nan 0.000 0.422 137 P HA 0.243 nan 4.420 nan 0.000 0.297 137 P C -0.374 176.903 177.300 -0.039 0.000 1.307 137 P CA -0.825 62.264 63.100 -0.018 0.000 0.773 137 P CB 0.597 32.286 31.700 -0.018 0.000 1.265 138 c N -0.357 118.209 118.600 -0.056 0.000 2.597 138 c HA 0.345 4.907 4.570 -0.014 0.000 0.412 138 c C 2.028 176.060 174.090 -0.096 0.000 1.348 138 c CA 2.124 58.405 56.329 -0.080 0.000 1.769 138 c CB -1.482 40.983 42.510 -0.075 0.000 2.641 138 c HN 0.981 nan 8.230 nan 0.000 0.612 139 G N 2.629 111.353 108.800 -0.127 0.000 2.241 139 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.244 139 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.244 139 G C 0.105 174.936 174.900 -0.114 0.000 0.998 139 G CA 0.264 45.289 45.100 -0.126 0.000 0.621 139 G HN 0.577 nan 8.290 nan 0.000 0.519 140 M N 0.350 119.893 119.600 -0.094 0.000 2.291 140 M HA 0.499 4.971 4.480 -0.014 0.000 0.324 140 M C 0.005 176.152 176.300 -0.256 0.000 1.148 140 M CA -0.588 54.654 55.300 -0.098 0.000 1.104 140 M CB 1.154 33.744 32.600 -0.017 0.000 1.483 140 M HN 0.193 nan 8.290 nan 0.000 0.467 141 N N 0.712 119.203 118.700 -0.349 0.000 2.581 141 N HA 0.387 5.119 4.740 -0.014 0.000 0.279 141 N C -1.243 174.216 175.510 -0.086 0.000 1.124 141 N CA -0.084 52.730 53.050 -0.394 0.000 0.833 141 N CB 1.417 39.294 38.487 -1.016 0.000 1.338 141 N HN 0.828 nan 8.380 nan 0.000 0.533 142 G N 1.447 110.320 108.800 0.122 0.000 2.329 142 G HA2 0.657 4.609 3.960 -0.014 0.000 0.309 142 G HA3 0.657 4.609 3.960 -0.014 0.000 0.309 142 G C -0.676 174.592 174.900 0.614 0.000 1.110 142 G CA -0.398 44.908 45.100 0.344 0.000 0.923 142 G HN 0.576 nan 8.290 nan 0.000 0.430 143 A N 2.833 126.069 122.820 0.693 0.000 2.355 143 A HA 0.787 5.098 4.320 -0.014 0.000 0.317 143 A C -0.883 176.947 177.584 0.410 0.000 1.094 143 A CA -0.675 51.749 52.037 0.645 0.000 0.764 143 A CB 1.657 21.047 19.000 0.649 0.000 1.230 143 A HN 0.885 nan 8.150 nan 0.000 0.448 144 L N 3.517 124.917 121.223 0.295 0.000 2.372 144 L HA 0.786 5.117 4.340 -0.014 0.000 0.274 144 L C -1.445 175.534 176.870 0.182 0.000 0.988 144 L CA -0.632 54.120 54.840 -0.146 0.000 0.833 144 L CB 1.129 42.773 42.059 -0.692 0.000 1.236 144 L HN 0.888 nan 8.230 nan 0.000 0.410 145 Y N 3.142 123.405 120.300 -0.062 0.000 2.705 145 Y HA 0.779 5.321 4.550 -0.014 0.000 0.332 145 Y C -1.982 173.879 175.900 -0.065 0.000 1.221 145 Y CA -1.649 56.445 58.100 -0.010 0.000 1.059 145 Y CB 1.070 39.589 38.460 0.099 0.000 1.298 145 Y HN 0.322 nan 8.280 nan 0.000 0.459 146 L N 1.392 122.627 121.223 0.021 0.000 2.341 146 L HA 0.850 5.182 4.340 -0.014 0.000 0.267 146 L C -0.393 176.470 176.870 -0.010 0.000 1.009 146 L CA -0.467 54.302 54.840 -0.118 0.000 0.819 146 L CB 2.411 44.365 42.059 -0.174 0.000 1.323 146 L HN 0.788 nan 8.230 nan 0.000 0.425 147 S N -0.462 115.174 115.700 -0.107 0.000 2.595 147 S HA 0.346 4.808 4.470 -0.014 0.000 0.281 147 S C -0.787 173.719 174.600 -0.158 0.000 1.117 147 S CA -0.705 57.430 58.200 -0.109 0.000 0.873 147 S CB 2.004 65.097 63.200 -0.178 0.000 1.108 147 S HN 0.569 nan 8.310 nan 0.000 0.477 148 E N 2.121 122.239 120.200 -0.137 0.000 2.028 148 E HA 0.245 4.586 4.350 -0.014 0.000 0.275 148 E C -0.748 175.778 176.600 -0.123 0.000 1.171 148 E CA -0.105 56.224 56.400 -0.118 0.000 1.186 148 E CB 0.016 29.666 29.700 -0.083 0.000 1.256 148 E HN 0.469 nan 8.360 nan 0.000 0.474 149 M N 3.238 122.742 119.600 -0.159 0.000 2.250 149 M HA 0.278 4.750 4.480 -0.014 0.000 0.344 149 M C -2.051 174.231 176.300 -0.030 0.000 1.150 149 M CA -1.903 53.314 55.300 -0.138 0.000 1.147 149 M CB 0.730 33.168 32.600 -0.271 0.000 1.498 149 M HN 0.171 nan 8.290 nan 0.000 0.461 150 P HA -0.016 nan 4.420 nan 0.000 0.271 150 P C -0.418 176.962 177.300 0.134 0.000 1.220 150 P CA 0.071 63.206 63.100 0.057 0.000 0.768 150 P CB 0.608 32.337 31.700 0.048 0.000 0.848 151 Q N 2.644 122.508 119.800 0.105 0.000 2.135 151 Q HA -0.217 4.115 4.340 -0.014 0.000 0.204 151 Q C 0.974 176.962 176.000 -0.020 0.000 0.981 151 Q CA 2.001 57.875 55.803 0.118 0.000 0.856 151 Q CB -0.109 28.666 28.738 0.062 0.000 0.902 151 Q HN 0.504 nan 8.270 nan 0.000 0.425 152 D N -1.901 118.483 120.400 -0.027 0.000 2.328 152 D HA 0.073 4.704 4.640 -0.014 0.000 0.221 152 D C 0.961 177.213 176.300 -0.080 0.000 1.072 152 D CA 0.702 54.654 54.000 -0.080 0.000 0.850 152 D CB -0.068 40.712 40.800 -0.033 0.000 0.922 152 D HN 0.411 nan 8.370 nan 0.000 0.516 153 G N -0.270 108.516 108.800 -0.025 0.000 2.166 153 G HA2 -0.168 3.784 3.960 -0.014 0.000 0.260 153 G HA3 -0.168 3.784 3.960 -0.014 0.000 0.260 153 G C 1.143 176.083 174.900 0.067 0.000 0.986 153 G CA 0.489 45.628 45.100 0.065 0.000 0.683 153 G HN 1.439 nan 8.290 nan 0.000 0.527 154 G N -1.122 107.705 108.800 0.044 0.000 2.184 154 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.206 154 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.206 154 G C 1.072 175.989 174.900 0.028 0.000 0.995 154 G CA 1.028 46.153 45.100 0.041 0.000 0.651 154 G HN 0.842 nan 8.290 nan 0.000 0.511 155 K N 1.046 121.457 120.400 0.018 0.000 2.044 155 K HA -0.126 4.186 4.320 -0.014 0.000 0.210 155 K C 2.822 179.428 176.600 0.010 0.000 1.049 155 K CA 2.039 58.334 56.287 0.012 0.000 0.927 155 K CB -0.286 32.215 32.500 0.002 0.000 0.713 155 K HN 0.658 nan 8.250 nan 0.000 0.443 156 S N 0.425 116.130 115.700 0.007 0.000 2.515 156 S HA -0.093 4.368 4.470 -0.014 0.000 0.231 156 S C 1.869 176.474 174.600 0.008 0.000 0.987 156 S CA 1.370 59.574 58.200 0.006 0.000 0.936 156 S CB -0.587 62.616 63.200 0.005 0.000 0.766 156 S HN 0.413 nan 8.310 nan 0.000 0.528 157 T N -1.881 112.680 114.554 0.011 0.000 3.118 157 T HA 0.279 4.621 4.350 -0.014 0.000 0.260 157 T C 0.541 175.246 174.700 0.009 0.000 1.139 157 T CA 0.415 62.521 62.100 0.009 0.000 1.085 157 T CB -0.231 68.644 68.868 0.011 0.000 0.934 157 T HN 0.328 nan 8.240 nan 0.000 0.518 158 S N -0.750 114.957 115.700 0.011 0.000 2.556 158 S HA 0.371 4.833 4.470 -0.014 0.000 0.280 158 S C 0.233 174.840 174.600 0.011 0.000 1.141 158 S CA -0.957 57.250 58.200 0.011 0.000 0.883 158 S CB 1.212 64.423 63.200 0.018 0.000 1.103 158 S HN 0.226 nan 8.310 nan 0.000 0.453 159 R N 2.045 122.550 120.500 0.008 0.000 2.236 159 R HA 0.078 4.409 4.340 -0.014 0.000 0.208 159 R C 0.624 176.929 176.300 0.009 0.000 1.036 159 R CA 0.423 56.526 56.100 0.006 0.000 1.001 159 R CB -0.311 29.990 30.300 0.003 0.000 0.896 159 R HN 0.483 nan 8.270 nan 0.000 0.464 160 N N 0.729 119.438 118.700 0.016 0.000 2.463 160 N HA -0.055 4.677 4.740 -0.014 0.000 0.181 160 N C 0.311 175.840 175.510 0.032 0.000 1.078 160 N CA 0.401 53.465 53.050 0.024 0.000 0.902 160 N CB 0.315 38.821 38.487 0.031 0.000 0.970 160 N HN -0.049 nan 8.380 nan 0.000 0.451 161 S N 1.100 116.818 115.700 0.029 0.000 2.400 161 S HA 0.201 4.663 4.470 -0.014 0.000 0.295 161 S C 1.013 175.625 174.600 0.020 0.000 1.113 161 S CA -0.501 57.720 58.200 0.034 0.000 1.064 161 S CB 0.401 63.623 63.200 0.038 0.000 0.990 161 S HN 0.070 nan 8.310 nan 0.000 0.502 162 K N 3.659 124.066 120.400 0.012 0.000 2.387 162 K HA 0.204 4.516 4.320 -0.014 0.000 0.197 162 K C 2.143 178.760 176.600 0.028 0.000 1.127 162 K CA 0.768 57.058 56.287 0.004 0.000 0.950 162 K CB -0.500 31.988 32.500 -0.021 0.000 1.017 162 K HN 0.562 nan 8.250 nan 0.000 0.519 163 A N 2.116 124.951 122.820 0.025 0.000 1.865 163 A HA 0.025 4.337 4.320 -0.014 0.000 0.217 163 A C 1.356 179.055 177.584 0.192 0.000 1.191 163 A CA 2.098 54.197 52.037 0.102 0.000 0.623 163 A CB -1.145 17.868 19.000 0.021 0.000 0.826 163 A HN 0.450 nan 8.150 nan 0.000 0.444 164 G N -2.412 106.442 108.800 0.091 0.000 2.641 164 G HA2 0.083 4.035 3.960 -0.014 0.000 0.254 164 G HA3 0.083 4.035 3.960 -0.014 0.000 0.254 164 G C 1.040 175.938 174.900 -0.004 0.000 1.315 164 G CA 1.103 46.222 45.100 0.031 0.000 0.907 164 G HN 1.563 nan 8.290 nan 0.000 0.572 165 A N -1.922 120.769 122.820 -0.216 0.000 1.970 165 A HA 0.220 4.531 4.320 -0.014 0.000 0.216 165 A C 2.085 179.554 177.584 -0.191 0.000 1.170 165 A CA 2.230 53.907 52.037 -0.601 0.000 0.645 165 A CB -0.431 17.815 19.000 -1.256 0.000 0.816 165 A HN 1.366 nan 8.150 nan 0.000 0.447 166 Y N -0.952 119.215 120.300 -0.222 0.000 2.241 166 Y HA -0.265 4.277 4.550 -0.013 0.000 0.286 166 Y C 1.302 177.065 175.900 -0.229 0.000 1.166 166 Y CA 2.049 60.011 58.100 -0.231 0.000 1.203 166 Y CB -0.156 38.104 38.460 -0.334 0.000 0.977 166 Y HN 0.423 nan 8.280 nan 0.000 0.529 167 Y N -0.757 119.661 120.300 0.196 0.000 2.555 167 Y HA 0.344 4.886 4.550 -0.014 0.000 0.259 167 Y C 1.412 177.302 175.900 -0.016 0.000 1.179 167 Y CA -0.062 58.007 58.100 -0.051 0.000 1.230 167 Y CB 0.531 38.892 38.460 -0.165 0.000 1.146 167 Y HN 0.094 nan 8.280 nan 0.000 0.526 168 G N 0.527 109.533 108.800 0.343 0.000 2.212 168 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.255 168 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.255 168 G C 0.322 175.511 174.900 0.481 0.000 1.062 168 G CA 0.067 45.516 45.100 0.583 0.000 0.815 168 G HN 0.623 nan 8.290 nan 0.000 0.497 169 A N -0.953 122.065 122.820 0.329 0.000 2.240 169 A HA 0.955 5.267 4.320 -0.014 0.000 0.292 169 A C 1.913 179.646 177.584 0.248 0.000 1.121 169 A CA 0.786 52.964 52.037 0.234 0.000 0.851 169 A CB 0.370 19.451 19.000 0.135 0.000 1.167 169 A HN 2.312 nan 8.150 nan 0.000 0.503 170 G N -2.282 106.629 108.800 0.185 0.000 2.176 170 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.252 170 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.252 170 G C -0.029 174.906 174.900 0.059 0.000 1.024 170 G CA 0.562 45.741 45.100 0.131 0.000 0.755 170 G HN 1.461 nan 8.290 nan 0.000 0.507 171 Y N 0.722 121.015 120.300 -0.011 0.000 2.480 171 Y HA 0.406 4.948 4.550 -0.013 0.000 0.338 171 Y C 1.061 176.977 175.900 0.026 0.000 1.220 171 Y CA 0.228 58.297 58.100 -0.053 0.000 1.430 171 Y CB 0.487 38.992 38.460 0.075 0.000 1.311 171 Y HN 0.921 nan 8.280 nan 0.000 0.575 172 c N 3.581 121.571 118.600 -1.018 0.000 3.288 172 c HA 0.896 5.458 4.570 -0.014 0.000 0.318 172 c C -1.403 172.228 174.090 -0.764 0.000 1.356 172 c CA -0.511 55.436 56.329 -0.635 0.000 1.359 172 c CB 1.249 43.585 42.510 -0.291 0.000 1.688 172 c HN 0.996 nan 8.230 nan 0.000 0.467 173 D N -0.663 119.523 120.400 -0.358 0.000 2.792 173 D HA 0.559 5.191 4.640 -0.014 0.000 0.335 173 D C 0.090 176.270 176.300 -0.200 0.000 1.353 173 D CA -0.022 53.836 54.000 -0.237 0.000 0.839 173 D CB 0.939 41.673 40.800 -0.110 0.000 1.396 173 D HN 1.057 nan 8.370 nan 0.000 0.479 174 A N -0.920 121.763 122.820 -0.228 0.000 2.251 174 A HA 0.026 4.338 4.320 -0.014 0.000 0.209 174 A C 1.218 178.643 177.584 -0.265 0.000 1.187 174 A CA 0.477 52.389 52.037 -0.209 0.000 0.823 174 A CB -0.412 18.477 19.000 -0.185 0.000 0.846 174 A HN 0.338 nan 8.150 nan 0.000 0.486 175 Q N -1.683 117.882 119.800 -0.392 0.000 2.432 175 Q HA 0.032 4.363 4.340 -0.014 0.000 0.205 175 Q C 0.779 176.462 176.000 -0.528 0.000 0.945 175 Q CA 0.413 55.863 55.803 -0.589 0.000 0.924 175 Q CB -0.907 27.129 28.738 -1.170 0.000 1.016 175 Q HN 0.627 nan 8.270 nan 0.000 0.503 176 c N 1.757 120.163 118.600 -0.323 0.000 4.165 176 c HA -0.203 4.359 4.570 -0.014 0.000 0.299 176 c C -0.041 173.972 174.090 -0.128 0.000 1.445 176 c CA -0.407 55.822 56.329 -0.166 0.000 2.029 176 c CB -2.997 39.455 42.510 -0.097 0.000 1.288 176 c HN 0.302 nan 8.230 nan 0.000 0.752 177 Y N -0.751 119.545 120.300 -0.007 0.000 2.480 177 Y HA 0.334 4.876 4.550 -0.013 0.000 0.338 177 Y C 0.825 176.650 175.900 -0.126 0.000 1.220 177 Y CA -0.082 57.961 58.100 -0.095 0.000 1.430 177 Y CB 0.335 38.760 38.460 -0.059 0.000 1.311 177 Y HN 0.143 nan 8.280 nan 0.000 0.575 178 V N 4.126 124.016 119.914 -0.041 0.000 2.415 178 V HA 0.211 4.323 4.120 -0.014 0.000 0.267 178 V C 0.254 176.257 176.094 -0.151 0.000 1.042 178 V CA -0.290 61.952 62.300 -0.096 0.000 1.000 178 V CB -0.157 31.587 31.823 -0.131 0.000 1.015 178 V HN 0.911 nan 8.190 nan 0.000 0.478 179 T N 3.794 118.337 114.554 -0.018 0.000 2.932 179 T HA 0.511 4.853 4.350 -0.014 0.000 0.289 179 T C -1.890 172.835 174.700 0.041 0.000 1.039 179 T CA -2.148 59.987 62.100 0.058 0.000 1.024 179 T CB 2.347 71.363 68.868 0.246 0.000 1.090 179 T HN 0.343 nan 8.240 nan 0.000 0.496 180 P HA 0.127 nan 4.420 nan 0.000 0.221 180 P C -0.287 176.825 177.300 -0.314 0.000 1.150 180 P CA 0.623 63.658 63.100 -0.109 0.000 0.800 180 P CB -0.018 31.650 31.700 -0.053 0.000 0.787 181 F N -0.542 119.449 119.950 0.069 0.000 2.561 181 F HA 0.582 5.101 4.527 -0.014 0.000 0.321 181 F C 0.274 176.119 175.800 0.075 0.000 1.065 181 F CA -1.155 56.884 58.000 0.065 0.000 0.934 181 F CB 2.159 41.203 39.000 0.074 0.000 1.215 181 F HN -0.351 nan 8.300 nan 0.000 0.471 182 I N 2.839 123.552 120.570 0.238 0.000 2.571 182 I HA 0.327 4.488 4.170 -0.014 0.000 0.286 182 I C -0.599 175.593 176.117 0.125 0.000 1.134 182 I CA -0.241 61.145 61.300 0.142 0.000 1.052 182 I CB 0.916 38.952 38.000 0.060 0.000 1.237 182 I HN 0.700 nan 8.210 nan 0.000 0.435 183 N N 5.096 123.863 118.700 0.111 0.000 2.741 183 N HA -0.183 4.549 4.740 -0.014 0.000 0.250 183 N C 0.811 176.382 175.510 0.101 0.000 1.115 183 N CA 1.546 54.648 53.050 0.088 0.000 0.724 183 N CB -1.006 37.514 38.487 0.054 0.000 1.090 183 N HN 1.283 nan 8.380 nan 0.000 0.558 184 G N -1.846 107.035 108.800 0.135 0.000 2.160 184 G HA2 -0.224 3.728 3.960 -0.014 0.000 0.251 184 G HA3 -0.224 3.728 3.960 -0.014 0.000 0.251 184 G C 0.108 175.103 174.900 0.159 0.000 1.008 184 G CA 1.087 46.253 45.100 0.111 0.000 0.724 184 G HN 1.382 nan 8.290 nan 0.000 0.514 185 V N -3.023 117.029 119.914 0.230 0.000 2.962 185 V HA 0.964 5.076 4.120 -0.014 0.000 0.313 185 V C 0.729 176.968 176.094 0.242 0.000 1.099 185 V CA -0.393 62.045 62.300 0.229 0.000 0.971 185 V CB 1.681 33.566 31.823 0.103 0.000 1.028 185 V HN 1.471 nan 8.190 nan 0.000 0.430 186 G N 1.048 109.904 108.800 0.093 0.000 2.305 186 G HA2 0.068 4.020 3.960 -0.014 0.000 0.243 186 G HA3 0.068 4.020 3.960 -0.014 0.000 0.243 186 G C 0.254 175.063 174.900 -0.153 0.000 1.288 186 G CA 0.138 45.102 45.100 -0.227 0.000 0.901 186 G HN 1.131 nan 8.290 nan 0.000 0.516 187 N N 2.955 121.533 118.700 -0.204 0.000 3.243 187 N HA -0.013 4.719 4.740 -0.014 0.000 0.310 187 N C 1.709 177.150 175.510 -0.114 0.000 1.313 187 N CA -0.891 52.092 53.050 -0.113 0.000 1.204 187 N CB -0.076 38.360 38.487 -0.086 0.000 1.483 187 N HN 0.381 nan 8.380 nan 0.000 0.553 188 I N 0.847 121.356 120.570 -0.102 0.000 2.181 188 I HA -0.331 3.831 4.170 -0.014 0.000 0.247 188 I C 1.526 177.600 176.117 -0.071 0.000 1.081 188 I CA 1.725 62.974 61.300 -0.084 0.000 1.340 188 I CB -0.821 37.141 38.000 -0.064 0.000 1.036 188 I HN 0.446 nan 8.210 nan 0.000 0.417 189 K N 0.686 121.047 120.400 -0.065 0.000 2.444 189 K HA 0.278 4.590 4.320 -0.014 0.000 0.193 189 K C 1.150 177.715 176.600 -0.060 0.000 1.024 189 K CA 0.597 56.849 56.287 -0.059 0.000 1.077 189 K CB -0.019 32.447 32.500 -0.057 0.000 0.833 189 K HN 0.435 nan 8.250 nan 0.000 0.517 190 G N 2.339 111.098 108.800 -0.067 0.000 2.246 190 G HA2 -0.316 3.636 3.960 -0.014 0.000 0.273 190 G HA3 -0.316 3.636 3.960 -0.014 0.000 0.273 190 G C -0.408 174.457 174.900 -0.058 0.000 1.055 190 G CA 0.010 45.070 45.100 -0.066 0.000 0.851 190 G HN 0.380 nan 8.290 nan 0.000 0.500 191 Q N -0.429 119.336 119.800 -0.059 0.000 2.373 191 Q HA 0.484 4.816 4.340 -0.014 0.000 0.255 191 Q C 1.177 177.153 176.000 -0.040 0.000 0.980 191 Q CA 0.222 55.991 55.803 -0.056 0.000 0.882 191 Q CB 0.855 29.544 28.738 -0.081 0.000 1.249 191 Q HN 0.515 nan 8.270 nan 0.000 0.438 192 G N 0.400 109.184 108.800 -0.027 0.000 2.442 192 G HA2 0.320 4.272 3.960 -0.014 0.000 0.249 192 G HA3 0.320 4.272 3.960 -0.014 0.000 0.249 192 G C -0.601 174.297 174.900 -0.003 0.000 1.263 192 G CA -0.494 44.599 45.100 -0.012 0.000 0.846 192 G HN 0.413 nan 8.290 nan 0.000 0.555 193 V N 2.074 121.996 119.914 0.012 0.000 2.304 193 V HA 0.215 4.326 4.120 -0.014 0.000 0.269 193 V C 0.071 176.155 176.094 -0.016 0.000 1.036 193 V CA -0.768 61.540 62.300 0.013 0.000 0.840 193 V CB -0.054 31.802 31.823 0.056 0.000 1.036 193 V HN 0.800 nan 8.190 nan 0.000 0.466 194 c N 4.134 122.736 118.600 0.003 0.000 2.397 194 c HA 0.943 5.505 4.570 -0.014 0.000 0.343 194 c C 0.375 174.453 174.090 -0.020 0.000 1.188 194 c CA -0.883 55.439 56.329 -0.012 0.000 1.992 194 c CB 0.582 43.121 42.510 0.049 0.000 2.358 194 c HN 1.102 nan 8.230 nan 0.000 0.518 195 c N 1.271 119.830 118.600 -0.068 0.000 3.249 195 c HA 0.414 4.976 4.570 -0.014 0.000 0.358 195 c C -1.087 172.959 174.090 -0.074 0.000 1.187 195 c CA -0.896 55.391 56.329 -0.070 0.000 1.170 195 c CB 0.079 42.530 42.510 -0.099 0.000 1.478 195 c HN 0.887 nan 8.230 nan 0.000 0.508 196 N N 1.508 120.174 118.700 -0.056 0.000 2.407 196 N HA 0.442 5.174 4.740 -0.014 0.000 0.250 196 N C 0.093 175.587 175.510 -0.026 0.000 1.236 196 N CA 1.492 54.523 53.050 -0.032 0.000 0.879 196 N CB 0.893 39.358 38.487 -0.037 0.000 1.088 196 N HN 1.094 nan 8.380 nan 0.000 0.450 197 E N 1.404 121.620 120.200 0.028 0.000 2.275 197 E HA 0.410 4.752 4.350 -0.014 0.000 0.270 197 E C -1.392 175.302 176.600 0.155 0.000 0.882 197 E CA -0.810 55.633 56.400 0.071 0.000 0.758 197 E CB 1.633 nan 29.700 nan 0.000 1.195 197 E HN 0.446 nan 8.360 nan 0.000 0.419 198 L N 2.288 123.594 121.223 0.140 0.000 2.301 198 L HA 0.407 4.739 4.340 -0.014 0.000 0.278 198 L C -0.998 176.009 176.870 0.229 0.000 1.022 198 L CA -0.634 54.289 54.840 0.138 0.000 0.854 198 L CB 1.453 43.499 42.059 -0.021 0.000 1.226 198 L HN 0.591 nan 8.230 nan 0.000 0.429 199 D N 6.167 126.746 120.400 0.299 0.000 2.435 199 D HA 0.166 4.798 4.640 -0.014 0.000 0.230 199 D C 1.433 177.936 176.300 0.339 0.000 1.215 199 D CA 0.232 54.430 54.000 0.331 0.000 0.947 199 D CB 1.030 42.029 40.800 0.332 0.000 1.048 199 D HN 0.600 nan 8.370 nan 0.000 0.512 200 I N 0.655 121.429 120.570 0.340 0.000 2.202 200 I HA -0.085 4.077 4.170 -0.014 0.000 0.242 200 I C 1.114 177.581 176.117 0.584 0.000 1.091 200 I CA 0.865 62.405 61.300 0.401 0.000 1.368 200 I CB 0.300 38.492 38.000 0.321 0.000 1.058 200 I HN 0.338 nan 8.210 nan 0.000 0.410 201 W N 2.256 123.762 121.300 0.344 0.000 2.715 201 W HA 0.432 5.084 4.660 -0.014 0.000 0.331 201 W C -1.184 175.578 176.519 0.406 0.000 1.031 201 W CA -0.486 57.111 57.345 0.419 0.000 1.237 201 W CB 1.666 31.459 29.460 0.555 0.000 1.378 201 W HN -0.046 nan 8.180 nan 0.000 0.454 202 E N 3.964 124.208 120.200 0.074 0.000 2.255 202 E HA 0.627 4.969 4.350 -0.014 0.000 0.256 202 E C -0.876 175.586 176.600 -0.231 0.000 0.887 202 E CA -0.271 56.178 56.400 0.082 0.000 0.782 202 E CB 1.913 31.811 29.700 0.331 0.000 1.214 202 E HN 0.450 nan 8.360 nan 0.000 0.417 203 A N 3.239 125.909 122.820 -0.251 0.000 2.601 203 A HA 0.657 4.969 4.320 -0.014 0.000 0.291 203 A C -1.402 176.149 177.584 -0.056 0.000 1.075 203 A CA -0.937 50.933 52.037 -0.279 0.000 0.671 203 A CB 1.394 20.039 19.000 -0.592 0.000 1.277 203 A HN 0.652 nan 8.150 nan 0.000 0.417 204 N N -1.298 117.403 118.700 0.002 0.000 3.283 204 N HA 0.490 5.222 4.740 -0.014 0.000 0.338 204 N C 0.614 176.244 175.510 0.198 0.000 1.517 204 N CA 0.111 53.204 53.050 0.072 0.000 0.733 204 N CB 0.580 39.054 38.487 -0.021 0.000 1.797 204 N HN 0.786 nan 8.380 nan 0.000 0.637 205 S N -1.673 114.098 115.700 0.118 0.000 2.561 205 S HA 0.060 4.521 4.470 -0.014 0.000 0.225 205 S C 0.740 175.291 174.600 -0.082 0.000 0.977 205 S CA 0.066 58.300 58.200 0.056 0.000 0.926 205 S CB -0.317 62.884 63.200 0.001 0.000 0.769 205 S HN 0.476 nan 8.310 nan 0.000 0.533 206 R N 1.174 121.666 120.500 -0.013 0.000 2.282 206 R HA 0.582 4.914 4.340 -0.014 0.000 0.195 206 R C 0.489 176.824 176.300 0.057 0.000 0.909 206 R CA 0.699 56.755 56.100 -0.073 0.000 1.039 206 R CB -0.311 29.948 30.300 -0.068 0.000 1.015 206 R HN 0.472 nan 8.270 nan 0.000 0.513 207 A N 0.393 123.342 122.820 0.216 0.000 2.594 207 A HA 0.605 4.917 4.320 -0.014 0.000 0.296 207 A C -1.031 176.560 177.584 0.011 0.000 1.056 207 A CA -0.550 51.604 52.037 0.194 0.000 0.693 207 A CB 1.347 20.372 19.000 0.042 0.000 1.278 207 A HN 0.060 nan 8.150 nan 0.000 0.408 208 T N -0.036 114.418 114.554 -0.166 0.000 2.916 208 T HA 0.795 5.137 4.350 -0.014 0.000 0.292 208 T C -0.750 173.924 174.700 -0.044 0.000 1.055 208 T CA -0.444 61.419 62.100 -0.396 0.000 1.009 208 T CB 1.562 69.966 68.868 -0.774 0.000 1.118 208 T HN 1.008 nan 8.240 nan 0.000 0.497 209 H N -0.331 118.659 119.070 -0.133 0.000 2.996 209 H HA 0.719 5.267 4.556 -0.013 0.000 0.368 209 H C -1.686 173.740 175.328 0.164 0.000 1.185 209 H CA -0.820 55.286 56.048 0.096 0.000 1.160 209 H CB 1.155 31.044 29.762 0.213 0.000 1.820 209 H HN 0.619 nan 8.280 nan 0.000 0.547 210 I N 2.904 123.456 120.570 -0.031 0.000 2.545 210 I HA 0.702 4.864 4.170 -0.014 0.000 0.292 210 I C -1.040 175.067 176.117 -0.016 0.000 1.040 210 I CA -0.891 60.478 61.300 0.115 0.000 1.068 210 I CB 2.065 40.155 38.000 0.150 0.000 1.251 210 I HN 0.740 nan 8.210 nan 0.000 0.424 211 A N 6.824 129.734 122.820 0.150 0.000 2.513 211 A HA 0.627 4.938 4.320 -0.014 0.000 0.285 211 A C -2.963 174.660 177.584 0.065 0.000 1.047 211 A CA -1.141 50.925 52.037 0.049 0.000 0.864 211 A CB 0.989 20.030 19.000 0.068 0.000 1.373 211 A HN 0.316 nan 8.150 nan 0.000 0.403 212 P HA 0.246 nan 4.420 nan 0.000 0.271 212 P C -0.859 176.464 177.300 0.039 0.000 1.220 212 P CA 0.541 63.719 63.100 0.131 0.000 0.768 212 P CB 0.238 32.085 31.700 0.244 0.000 0.848 213 H N 3.535 122.698 119.070 0.156 0.000 2.716 213 H HA 0.257 4.805 4.556 -0.014 0.000 0.260 213 H C -2.293 173.064 175.328 0.048 0.000 1.280 213 H CA -1.793 54.325 56.048 0.117 0.000 1.506 213 H CB 1.279 31.067 29.762 0.043 0.000 1.514 213 H HN 0.332 nan 8.280 nan 0.000 0.502 214 P HA 0.138 nan 4.420 nan 0.000 0.274 214 P C -0.141 177.143 177.300 -0.027 0.000 1.237 214 P CA -0.222 62.864 63.100 -0.023 0.000 0.793 214 P CB 1.159 32.754 31.700 -0.175 0.000 0.977 215 c N 0.529 119.095 118.600 -0.057 0.000 2.797 215 c HA 0.319 4.881 4.570 -0.014 0.000 0.306 215 c C 1.761 175.787 174.090 -0.106 0.000 1.207 215 c CA -0.157 56.126 56.329 -0.076 0.000 1.507 215 c CB 1.473 43.937 42.510 -0.076 0.000 2.028 215 c HN 0.653 nan 8.230 nan 0.000 0.475 216 S N 0.164 115.786 115.700 -0.131 0.000 2.603 216 S HA 0.064 4.526 4.470 -0.014 0.000 0.220 216 S C 0.257 174.747 174.600 -0.182 0.000 0.967 216 S CA 0.579 58.693 58.200 -0.143 0.000 0.920 216 S CB -0.201 62.917 63.200 -0.137 0.000 0.773 216 S HN 0.707 nan 8.310 nan 0.000 0.529 217 K N 2.763 123.029 120.400 -0.223 0.000 2.292 217 K HA 0.506 4.818 4.320 -0.014 0.000 0.257 217 K C -3.114 173.418 176.600 -0.113 0.000 0.940 217 K CA -2.304 53.833 56.287 -0.250 0.000 0.811 217 K CB 1.643 33.818 32.500 -0.542 0.000 1.120 217 K HN 0.113 nan 8.250 nan 0.000 0.428 218 P HA 0.167 nan 4.420 nan 0.000 0.278 218 P C 0.562 177.864 177.300 0.004 0.000 1.238 218 P CA 0.292 63.375 63.100 -0.028 0.000 0.794 218 P CB 0.762 32.451 31.700 -0.018 0.000 0.955 219 G N 1.786 110.582 108.800 -0.006 0.000 2.575 219 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.267 219 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.267 219 G C -0.853 174.057 174.900 0.017 0.000 1.264 219 G CA -0.053 45.048 45.100 0.002 0.000 0.935 219 G HN 0.759 nan 8.290 nan 0.000 0.568 220 L N 0.253 121.491 121.223 0.025 0.000 2.264 220 L HA 0.742 5.074 4.340 -0.014 0.000 0.289 220 L C -0.647 176.276 176.870 0.089 0.000 1.044 220 L CA -1.103 53.753 54.840 0.027 0.000 0.807 220 L CB 0.883 42.936 42.059 -0.010 0.000 1.192 220 L HN 0.708 nan 8.230 nan 0.000 0.425 221 Y N 3.898 124.173 120.300 -0.042 0.000 2.350 221 Y HA 0.565 5.107 4.550 -0.014 0.000 0.338 221 Y C 0.325 176.206 175.900 -0.031 0.000 0.961 221 Y CA -0.777 57.303 58.100 -0.033 0.000 1.100 221 Y CB 1.899 40.337 38.460 -0.036 0.000 1.179 221 Y HN 0.616 nan 8.280 nan 0.000 0.454 222 G N 5.247 113.763 108.800 -0.474 0.000 2.394 222 G HA2 0.384 4.336 3.960 -0.014 0.000 0.298 222 G HA3 0.384 4.336 3.960 -0.014 0.000 0.298 222 G C -0.248 174.441 174.900 -0.352 0.000 1.087 222 G CA -0.333 44.580 45.100 -0.312 0.000 1.035 222 G HN 0.961 nan 8.290 nan 0.000 0.420 223 c N 2.189 120.753 118.600 -0.060 0.000 2.382 223 c HA 0.952 5.513 4.570 -0.014 0.000 0.363 223 c C 0.571 174.667 174.090 0.008 0.000 1.213 223 c CA -0.721 55.655 56.329 0.078 0.000 2.363 223 c CB 0.891 43.499 42.510 0.163 0.000 2.397 223 c HN 0.748 nan 8.230 nan 0.000 0.573 224 T N 0.499 115.076 114.554 0.038 0.000 2.906 224 T HA 0.747 5.089 4.350 -0.014 0.000 0.295 224 T C 0.723 175.434 174.700 0.018 0.000 1.061 224 T CA 0.408 62.513 62.100 0.007 0.000 1.000 224 T CB 0.999 69.860 68.868 -0.012 0.000 1.103 224 T HN 2.343 nan 8.240 nan 0.000 0.486 225 G N 2.241 111.044 108.800 0.005 0.000 2.672 225 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.324 225 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.324 225 G C 0.611 175.516 174.900 0.009 0.000 1.286 225 G CA 0.890 45.992 45.100 0.005 0.000 1.004 225 G HN 0.753 nan 8.290 nan 0.000 0.548 226 D N 0.966 121.371 120.400 0.009 0.000 2.263 226 D HA -0.003 4.629 4.640 -0.014 0.000 0.208 226 D C 2.349 178.655 176.300 0.010 0.000 0.971 226 D CA 1.287 55.291 54.000 0.007 0.000 0.867 226 D CB -0.289 40.514 40.800 0.004 0.000 0.929 226 D HN 0.698 nan 8.370 nan 0.000 0.492 227 E N -0.295 119.919 120.200 0.025 0.000 2.130 227 E HA -0.173 4.169 4.350 -0.014 0.000 0.196 227 E C 1.865 178.480 176.600 0.026 0.000 0.998 227 E CA 0.921 57.343 56.400 0.036 0.000 0.806 227 E CB 0.005 29.767 29.700 0.103 0.000 0.738 227 E HN 0.318 nan 8.360 nan 0.000 0.459 228 c N 0.290 118.902 118.600 0.021 0.000 2.539 228 c HA 0.146 4.707 4.570 -0.014 0.000 0.268 228 c C 1.491 175.574 174.090 -0.011 0.000 1.395 228 c CA -0.164 56.167 56.329 0.004 0.000 1.757 228 c CB -1.091 41.419 42.510 0.001 0.000 1.851 228 c HN 0.358 nan 8.230 nan 0.000 0.545 229 G N -0.103 108.693 108.800 -0.006 0.000 2.531 229 G HA2 0.333 4.285 3.960 -0.014 0.000 0.281 229 G HA3 0.333 4.285 3.960 -0.014 0.000 0.281 229 G C 0.927 175.822 174.900 -0.010 0.000 1.382 229 G CA -0.006 45.090 45.100 -0.007 0.000 1.045 229 G HN 0.231 nan 8.290 nan 0.000 0.533 230 S N -0.698 114.999 115.700 -0.004 0.000 2.442 230 S HA -0.052 4.410 4.470 -0.014 0.000 0.236 230 S C 1.742 176.340 174.600 -0.004 0.000 1.007 230 S CA 1.212 59.411 58.200 -0.003 0.000 0.965 230 S CB -0.045 63.156 63.200 0.002 0.000 0.773 230 S HN 0.359 nan 8.310 nan 0.000 0.504 231 S N 0.764 116.460 115.700 -0.006 0.000 2.562 231 S HA 0.410 4.872 4.470 -0.014 0.000 0.246 231 S C 0.715 175.307 174.600 -0.015 0.000 1.056 231 S CA -0.491 57.704 58.200 -0.009 0.000 1.042 231 S CB 0.842 64.037 63.200 -0.007 0.000 0.822 231 S HN 0.510 nan 8.310 nan 0.000 0.465 232 G N 1.762 110.551 108.800 -0.017 0.000 2.695 232 G HA2 0.455 4.406 3.960 -0.014 0.000 0.213 232 G HA3 0.455 4.406 3.960 -0.014 0.000 0.213 232 G C 0.850 175.725 174.900 -0.043 0.000 1.406 232 G CA -0.552 44.534 45.100 -0.023 0.000 1.049 232 G HN 0.397 nan 8.290 nan 0.000 0.573 233 I N -2.608 117.927 120.570 -0.058 0.000 3.226 233 I HA 0.335 4.497 4.170 -0.014 0.000 0.277 233 I C 0.332 176.398 176.117 -0.085 0.000 1.243 233 I CA -0.152 61.086 61.300 -0.103 0.000 1.459 233 I CB -0.216 37.672 38.000 -0.188 0.000 1.093 233 I HN 0.019 nan 8.210 nan 0.000 0.453 234 c N 1.375 119.942 118.600 -0.054 0.000 2.493 234 c HA 0.395 4.957 4.570 -0.014 0.000 0.326 234 c C -0.004 174.085 174.090 -0.002 0.000 1.200 234 c CA -0.528 55.779 56.329 -0.037 0.000 1.739 234 c CB 1.263 43.744 42.510 -0.049 0.000 2.300 234 c HN 0.348 nan 8.230 nan 0.000 0.500 235 D N 1.539 121.964 120.400 0.043 0.000 2.470 235 D HA 0.115 4.747 4.640 -0.014 0.000 0.226 235 D C 1.077 177.483 176.300 0.177 0.000 1.196 235 D CA 0.313 54.372 54.000 0.099 0.000 0.979 235 D CB 0.312 41.195 40.800 0.138 0.000 1.059 235 D HN 0.428 nan 8.370 nan 0.000 0.515 236 K N 1.832 122.285 120.400 0.088 0.000 2.032 236 K HA -0.178 4.134 4.320 -0.014 0.000 0.209 236 K C 1.856 178.549 176.600 0.155 0.000 1.048 236 K CA 1.545 57.867 56.287 0.058 0.000 0.927 236 K CB 0.036 32.526 32.500 -0.017 0.000 0.712 236 K HN 0.426 nan 8.250 nan 0.000 0.441 237 A N 0.838 123.713 122.820 0.092 0.000 1.969 237 A HA 0.114 4.425 4.320 -0.014 0.000 0.218 237 A C 1.052 178.631 177.584 -0.008 0.000 1.169 237 A CA 1.252 53.311 52.037 0.037 0.000 0.635 237 A CB -0.813 18.185 19.000 -0.005 0.000 0.810 237 A HN 0.460 nan 8.150 nan 0.000 0.445 238 G N -2.313 106.415 108.800 -0.120 0.000 2.814 238 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.677 238 G HA3 -0.120 3.832 3.960 -0.014 0.000 0.677 238 G C -0.048 174.702 174.900 -0.250 0.000 1.429 238 G CA -0.247 44.536 45.100 -0.528 0.000 0.868 238 G HN 1.485 nan 8.290 nan 0.000 0.553 239 c N 2.530 120.920 118.600 -0.350 0.000 2.203 239 c HA 0.757 5.319 4.570 -0.014 0.000 0.325 239 c C 1.235 175.206 174.090 -0.198 0.000 1.156 239 c CA 0.549 56.619 56.329 -0.431 0.000 1.597 239 c CB -1.182 40.717 42.510 -1.020 0.000 2.148 239 c HN 1.629 nan 8.230 nan 0.000 0.472 240 G N 5.244 113.986 108.800 -0.097 0.000 2.400 240 G HA2 0.483 4.434 3.960 -0.014 0.000 0.301 240 G HA3 0.483 4.434 3.960 -0.014 0.000 0.301 240 G C -1.091 173.807 174.900 -0.003 0.000 1.154 240 G CA -0.270 44.753 45.100 -0.128 0.000 0.852 240 G HN 0.856 nan 8.290 nan 0.000 0.511 241 W N 3.546 124.644 121.300 -0.337 0.000 2.587 241 W HA 0.494 5.146 4.660 -0.014 0.000 0.324 241 W C -1.489 174.883 176.519 -0.245 0.000 1.008 241 W CA -1.029 56.180 57.345 -0.227 0.000 1.265 241 W CB 1.757 31.055 29.460 -0.271 0.000 1.328 241 W HN 0.450 nan 8.180 nan 0.000 0.432 242 N N 3.738 122.163 118.700 -0.458 0.000 2.480 242 N HA 0.123 4.855 4.740 -0.014 0.000 0.289 242 N C 0.556 175.825 175.510 -0.403 0.000 1.073 242 N CA -0.157 52.773 53.050 -0.201 0.000 0.885 242 N CB 0.678 39.188 38.487 0.039 0.000 1.421 242 N HN 0.503 nan 8.380 nan 0.000 0.503 243 H N 1.863 120.802 119.070 -0.219 0.000 2.325 243 H HA -0.131 4.416 4.556 -0.014 0.000 0.293 243 H C 1.213 176.475 175.328 -0.110 0.000 1.106 243 H CA 2.395 58.340 56.048 -0.171 0.000 1.247 243 H CB 0.363 30.127 29.762 0.003 0.000 1.359 243 H HN 0.582 nan 8.280 nan 0.000 0.488 244 N N 0.617 119.369 118.700 0.086 0.000 2.149 244 N HA -0.130 4.602 4.740 -0.014 0.000 0.188 244 N C 1.737 177.233 175.510 -0.023 0.000 1.019 244 N CA 1.072 54.157 53.050 0.057 0.000 0.857 244 N CB -0.200 38.334 38.487 0.078 0.000 0.997 244 N HN 0.443 nan 8.380 nan 0.000 0.426 245 R N 0.594 121.044 120.500 -0.083 0.000 2.189 245 R HA -0.014 4.318 4.340 -0.014 0.000 0.223 245 R C 1.127 177.327 176.300 -0.168 0.000 1.092 245 R CA 0.750 56.787 56.100 -0.106 0.000 0.989 245 R CB -0.192 30.048 30.300 -0.101 0.000 0.876 245 R HN 0.322 nan 8.270 nan 0.000 0.457 246 I N -2.081 118.332 120.570 -0.262 0.000 3.884 246 I HA 0.263 4.424 4.170 -0.014 0.000 0.330 246 I C -0.139 175.900 176.117 -0.130 0.000 1.451 246 I CA -0.631 60.512 61.300 -0.261 0.000 1.165 246 I CB -0.130 37.581 38.000 -0.481 0.000 1.097 246 I HN -0.058 nan 8.210 nan 0.000 0.404 247 N N 0.788 119.446 118.700 -0.070 0.000 2.758 247 N HA -0.161 4.570 4.740 -0.014 0.000 0.248 247 N C -0.890 174.644 175.510 0.039 0.000 1.076 247 N CA 0.920 53.966 53.050 -0.007 0.000 0.696 247 N CB -1.215 37.266 38.487 -0.009 0.000 0.979 247 N HN 0.295 nan 8.380 nan 0.000 0.550 248 V N 1.482 121.444 119.914 0.080 0.000 2.225 248 V HA 0.217 4.329 4.120 -0.014 0.000 0.264 248 V C 1.634 177.851 176.094 0.205 0.000 1.067 248 V CA 0.123 62.521 62.300 0.163 0.000 0.903 248 V CB 0.454 32.428 31.823 0.251 0.000 1.136 248 V HN 0.517 nan 8.190 nan 0.000 0.456 249 T N -1.872 112.775 114.554 0.156 0.000 3.160 249 T HA -0.075 4.266 4.350 -0.014 0.000 0.257 249 T C 0.884 175.725 174.700 0.235 0.000 1.147 249 T CA 0.976 63.184 62.100 0.180 0.000 1.064 249 T CB -0.243 68.698 68.868 0.123 0.000 0.949 249 T HN 0.659 nan 8.240 nan 0.000 0.526 250 D N -0.720 119.793 120.400 0.188 0.000 2.462 250 D HA 0.129 4.761 4.640 -0.014 0.000 0.221 250 D C 1.013 177.428 176.300 0.192 0.000 1.173 250 D CA -0.820 53.225 54.000 0.075 0.000 0.831 250 D CB -0.718 40.029 40.800 -0.087 0.000 1.001 250 D HN 0.387 nan 8.370 nan 0.000 0.499 251 F N 0.752 120.786 119.950 0.140 0.000 2.118 251 F HA 0.170 4.688 4.527 -0.014 0.000 0.293 251 F C -0.094 175.745 175.800 0.066 0.000 1.102 251 F CA 0.465 58.465 58.000 -0.000 0.000 1.247 251 F CB 0.224 39.058 39.000 -0.277 0.000 1.017 251 F HN -0.059 nan 8.300 nan 0.000 0.475 252 Y N 0.559 120.914 120.300 0.092 0.000 2.406 252 Y HA 0.585 5.127 4.550 -0.013 0.000 0.340 252 Y C -0.269 175.364 175.900 -0.445 0.000 0.975 252 Y CA -0.381 57.621 58.100 -0.164 0.000 1.056 252 Y CB 1.404 39.872 38.460 0.015 0.000 1.210 252 Y HN 0.264 nan 8.280 nan 0.000 0.448 253 G N 4.368 112.327 108.800 -1.401 0.000 2.313 253 G HA2 0.229 4.180 3.960 -0.014 0.000 0.296 253 G HA3 0.229 4.180 3.960 -0.014 0.000 0.296 253 G C -1.892 172.357 174.900 -1.086 0.000 1.356 253 G CA -1.430 42.623 45.100 -1.745 0.000 0.833 253 G HN 0.626 nan 8.290 nan 0.000 0.552 254 R N 0.280 120.363 120.500 -0.696 0.000 2.296 254 R HA 0.521 4.853 4.340 -0.014 0.000 0.323 254 R C 0.759 177.059 176.300 -0.001 0.000 1.067 254 R CA 1.095 57.046 56.100 -0.248 0.000 0.946 254 R CB 0.523 30.733 30.300 -0.150 0.000 0.991 254 R HN 1.902 nan 8.270 nan 0.000 0.448 255 G N 2.051 110.858 108.800 0.011 0.000 2.566 255 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.599 255 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.599 255 G C 0.093 175.027 174.900 0.057 0.000 1.292 255 G CA -0.871 44.261 45.100 0.053 0.000 0.922 255 G HN 0.408 nan 8.290 nan 0.000 0.514 256 K N 0.244 120.650 120.400 0.010 0.000 2.280 256 K HA -0.090 4.221 4.320 -0.014 0.000 0.202 256 K C 2.510 179.070 176.600 -0.066 0.000 1.047 256 K CA 2.058 58.329 56.287 -0.026 0.000 0.942 256 K CB -0.348 32.132 32.500 -0.034 0.000 0.739 256 K HN 0.799 nan 8.250 nan 0.000 0.457 257 Q N -0.749 118.988 119.800 -0.106 0.000 2.515 257 Q HA -0.037 4.295 4.340 -0.014 0.000 0.212 257 Q C -0.202 175.520 176.000 -0.464 0.000 0.970 257 Q CA 0.706 56.334 55.803 -0.291 0.000 0.941 257 Q CB -0.223 28.268 28.738 -0.413 0.000 0.998 257 Q HN 0.194 nan 8.270 nan 0.000 0.518 258 Y N 0.345 120.553 120.300 -0.152 0.000 2.468 258 Y HA 0.292 4.833 4.550 -0.015 0.000 0.342 258 Y C 0.910 176.643 175.900 -0.279 0.000 1.021 258 Y CA -1.178 56.794 58.100 -0.214 0.000 1.079 258 Y CB 1.580 39.884 38.460 -0.261 0.000 1.226 258 Y HN -0.249 nan 8.280 nan 0.000 0.460 259 K N 0.748 121.001 120.400 -0.244 0.000 2.097 259 K HA 0.010 4.322 4.320 -0.014 0.000 0.206 259 K C -0.313 176.021 176.600 -0.442 0.000 1.049 259 K CA 1.022 57.089 56.287 -0.365 0.000 0.933 259 K CB 0.057 32.238 32.500 -0.532 0.000 0.717 259 K HN 0.238 nan 8.250 nan 0.000 0.442 260 V N 2.567 122.131 119.914 -0.585 0.000 2.326 260 V HA 0.068 4.180 4.120 -0.014 0.000 0.281 260 V C -0.860 174.954 176.094 -0.467 0.000 1.015 260 V CA -1.049 60.897 62.300 -0.591 0.000 0.823 260 V CB 1.250 32.557 31.823 -0.861 0.000 1.009 260 V HN 0.095 nan 8.190 nan 0.000 0.436 261 D N 3.586 123.800 120.400 -0.309 0.000 2.365 261 D HA 0.112 4.744 4.640 -0.014 0.000 0.237 261 D C 1.395 177.595 176.300 -0.165 0.000 1.190 261 D CA 0.134 54.009 54.000 -0.209 0.000 0.867 261 D CB 1.627 42.376 40.800 -0.085 0.000 1.050 261 D HN 0.568 nan 8.370 nan 0.000 0.491 262 S N 1.501 117.033 115.700 -0.280 0.000 2.547 262 S HA -0.157 4.304 4.470 -0.014 0.000 0.235 262 S C 1.616 176.261 174.600 0.075 0.000 0.980 262 S CA 1.052 59.230 58.200 -0.036 0.000 0.941 262 S CB -0.557 62.433 63.200 -0.349 0.000 0.763 262 S HN 0.532 nan 8.310 nan 0.000 0.532 263 T N -0.993 113.567 114.554 0.009 0.000 3.088 263 T HA 0.255 4.596 4.350 -0.014 0.000 0.259 263 T C 0.693 175.427 174.700 0.057 0.000 1.122 263 T CA -0.200 61.916 62.100 0.026 0.000 1.095 263 T CB -0.140 68.727 68.868 -0.003 0.000 0.930 263 T HN 0.389 nan 8.240 nan 0.000 0.508 264 R N 0.635 121.194 120.500 0.098 0.000 2.854 264 R HA 0.520 4.851 4.340 -0.014 0.000 0.271 264 R C -0.584 175.821 176.300 0.175 0.000 0.994 264 R CA -1.058 55.103 56.100 0.101 0.000 0.945 264 R CB 1.632 31.976 30.300 0.073 0.000 1.194 264 R HN 0.133 nan 8.270 nan 0.000 0.476 265 K N 2.012 122.470 120.400 0.097 0.000 2.559 265 K HA 0.004 4.316 4.320 -0.014 0.000 0.279 265 K C -1.012 175.695 176.600 0.180 0.000 0.967 265 K CA 0.618 56.935 56.287 0.050 0.000 1.000 265 K CB 0.301 32.804 32.500 0.005 0.000 0.890 265 K HN 0.468 nan 8.250 nan 0.000 0.501 266 F N -1.382 118.584 119.950 0.027 0.000 2.713 266 F HA 0.379 4.897 4.527 -0.015 0.000 0.311 266 F C -1.269 174.516 175.800 -0.024 0.000 1.141 266 F CA -1.116 56.901 58.000 0.027 0.000 0.939 266 F CB 1.250 40.295 39.000 0.076 0.000 1.325 266 F HN 0.246 nan 8.300 nan 0.000 0.453 267 T N 1.805 116.477 114.554 0.196 0.000 2.824 267 T HA 0.634 4.976 4.350 -0.014 0.000 0.280 267 T C -0.896 173.767 174.700 -0.062 0.000 0.995 267 T CA -0.612 61.463 62.100 -0.040 0.000 1.009 267 T CB 1.680 70.523 68.868 -0.043 0.000 0.955 267 T HN 0.566 nan 8.240 nan 0.000 0.452 268 V N 3.746 123.362 119.914 -0.495 0.000 2.357 268 V HA 0.442 4.554 4.120 -0.014 0.000 0.284 268 V C 0.169 175.896 176.094 -0.612 0.000 1.018 268 V CA -0.641 61.256 62.300 -0.672 0.000 0.841 268 V CB 1.512 32.623 31.823 -1.186 0.000 0.991 268 V HN 0.971 nan 8.190 nan 0.000 0.437 269 T N 3.682 117.869 114.554 -0.612 0.000 2.797 269 T HA 0.537 4.879 4.350 -0.014 0.000 0.279 269 T C -0.191 174.248 174.700 -0.435 0.000 0.991 269 T CA -0.412 61.379 62.100 -0.516 0.000 0.979 269 T CB 1.377 69.793 68.868 -0.753 0.000 0.943 269 T HN 0.630 nan 8.240 nan 0.000 0.444 270 S N 3.349 118.915 115.700 -0.224 0.000 2.532 270 S HA 0.481 4.943 4.470 -0.014 0.000 0.299 270 S C -0.731 173.524 174.600 -0.575 0.000 1.105 270 S CA -0.976 57.009 58.200 -0.358 0.000 1.018 270 S CB 1.678 64.751 63.200 -0.211 0.000 1.021 270 S HN 0.631 nan 8.310 nan 0.000 0.483 271 Q N 1.594 120.992 119.800 -0.670 0.000 2.331 271 Q HA 0.505 4.837 4.340 -0.014 0.000 0.267 271 Q C -1.543 174.081 176.000 -0.626 0.000 1.006 271 Q CA -0.352 55.146 55.803 -0.508 0.000 0.818 271 Q CB 1.553 30.157 28.738 -0.223 0.000 1.276 271 Q HN 0.622 nan 8.270 nan 0.000 0.450 272 F N 1.625 121.614 119.950 0.064 0.000 2.311 272 F HA 0.329 4.848 4.527 -0.014 0.000 0.371 272 F C -0.205 175.624 175.800 0.048 0.000 1.083 272 F CA -0.958 57.080 58.000 0.063 0.000 1.113 272 F CB 0.803 39.839 39.000 0.061 0.000 1.349 272 F HN 0.182 nan 8.300 nan 0.000 0.470 273 V N 3.268 123.272 119.914 0.150 0.000 2.530 273 V HA 0.690 4.802 4.120 -0.014 0.000 0.282 273 V C 0.423 176.574 176.094 0.095 0.000 1.048 273 V CA -0.485 61.861 62.300 0.078 0.000 0.997 273 V CB 0.940 32.771 31.823 0.013 0.000 0.987 273 V HN 0.821 nan 8.190 nan 0.000 0.477 274 A N 4.412 127.273 122.820 0.068 0.000 2.350 274 A HA 0.830 5.142 4.320 -0.014 0.000 0.318 274 A C -0.133 177.474 177.584 0.039 0.000 1.132 274 A CA -0.861 51.213 52.037 0.061 0.000 0.811 274 A CB 1.125 20.160 19.000 0.060 0.000 1.313 274 A HN 0.913 nan 8.150 nan 0.000 0.454 275 N N -0.089 118.634 118.700 0.039 0.000 2.448 275 N HA 0.283 5.015 4.740 -0.014 0.000 0.274 275 N C 0.018 175.542 175.510 0.023 0.000 1.239 275 N CA -0.470 52.597 53.050 0.029 0.000 0.982 275 N CB 0.174 38.681 38.487 0.032 0.000 1.199 275 N HN 0.351 nan 8.380 nan 0.000 0.576 276 K N -0.731 119.680 120.400 0.018 0.000 2.362 276 K HA -0.027 4.285 4.320 -0.014 0.000 0.200 276 K C 1.050 177.659 176.600 0.015 0.000 1.046 276 K CA 1.122 57.418 56.287 0.014 0.000 0.952 276 K CB -0.195 32.312 32.500 0.011 0.000 0.753 276 K HN 0.603 nan 8.250 nan 0.000 0.466 277 Q N -0.711 119.099 119.800 0.017 0.000 2.365 277 Q HA 0.178 4.510 4.340 -0.014 0.000 0.203 277 Q C 0.643 176.654 176.000 0.018 0.000 0.929 277 Q CA 0.423 56.236 55.803 0.015 0.000 0.948 277 Q CB 0.501 29.248 28.738 0.014 0.000 1.043 277 Q HN 0.348 nan 8.270 nan 0.000 0.505 278 G N 1.568 110.381 108.800 0.022 0.000 2.148 278 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.254 278 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.254 278 G C -0.555 174.364 174.900 0.032 0.000 0.981 278 G CA 0.145 45.261 45.100 0.027 0.000 0.670 278 G HN 0.334 nan 8.290 nan 0.000 0.528 279 D N -0.092 120.328 120.400 0.032 0.000 2.302 279 D HA 0.435 5.066 4.640 -0.014 0.000 0.248 279 D C 0.782 177.113 176.300 0.052 0.000 1.094 279 D CA -0.552 53.469 54.000 0.035 0.000 0.897 279 D CB 1.709 42.528 40.800 0.030 0.000 1.200 279 D HN 0.241 nan 8.370 nan 0.000 0.429 280 L N 2.113 123.372 121.223 0.060 0.000 2.453 280 L HA 0.117 4.449 4.340 -0.014 0.000 0.272 280 L C 0.806 177.732 176.870 0.094 0.000 1.182 280 L CA 0.438 55.332 54.840 0.090 0.000 0.858 280 L CB 0.305 42.423 42.059 0.098 0.000 1.120 280 L HN 0.511 nan 8.230 nan 0.000 0.474 281 I N 0.184 120.819 120.570 0.108 0.000 4.607 281 I HA 0.401 4.563 4.170 -0.014 0.000 0.324 281 I C -0.247 175.957 176.117 0.146 0.000 1.279 281 I CA -0.197 61.172 61.300 0.114 0.000 1.286 281 I CB 0.166 38.222 38.000 0.093 0.000 1.265 281 I HN 0.624 nan 8.210 nan 0.000 0.446 282 E N 1.863 122.144 120.200 0.136 0.000 2.372 282 E HA 0.573 4.914 4.350 -0.014 0.000 0.279 282 E C -1.701 174.954 176.600 0.091 0.000 0.946 282 E CA -0.924 55.550 56.400 0.123 0.000 0.769 282 E CB 2.275 32.022 29.700 0.078 0.000 1.230 282 E HN 0.026 nan 8.360 nan 0.000 0.442 283 L N 2.492 123.736 121.223 0.035 0.000 2.298 283 L HA 0.435 4.767 4.340 -0.014 0.000 0.284 283 L C -0.618 176.091 176.870 -0.268 0.000 1.013 283 L CA -0.384 54.450 54.840 -0.010 0.000 0.824 283 L CB 0.779 42.918 42.059 0.133 0.000 1.221 283 L HN 0.553 nan 8.230 nan 0.000 0.418 284 H N 1.722 120.637 119.070 -0.259 0.000 2.525 284 H HA 0.865 5.412 4.556 -0.014 0.000 0.340 284 H C -0.369 174.782 175.328 -0.294 0.000 1.168 284 H CA -0.769 55.123 56.048 -0.261 0.000 1.247 284 H CB 1.526 31.132 29.762 -0.260 0.000 1.568 284 H HN 0.430 nan 8.280 nan 0.000 0.536 285 R N 1.451 121.877 120.500 -0.123 0.000 2.584 285 R HA 0.306 4.638 4.340 -0.014 0.000 0.276 285 R C -1.805 174.429 176.300 -0.110 0.000 1.046 285 R CA -0.671 55.300 56.100 -0.216 0.000 0.906 285 R CB 0.913 31.073 30.300 -0.233 0.000 1.215 285 R HN 0.978 nan 8.270 nan 0.000 0.449 286 H N 1.016 119.938 119.070 -0.247 0.000 2.977 286 H HA 0.484 5.031 4.556 -0.014 0.000 0.350 286 H C -1.326 173.792 175.328 -0.350 0.000 1.238 286 H CA -0.693 55.271 56.048 -0.140 0.000 1.124 286 H CB 1.224 30.979 29.762 -0.011 0.000 1.866 286 H HN 0.516 nan 8.280 nan 0.000 0.550 287 Y N -0.157 120.272 120.300 0.216 0.000 2.524 287 Y HA 0.586 5.128 4.550 -0.013 0.000 0.344 287 Y C -0.034 175.963 175.900 0.161 0.000 1.012 287 Y CA -0.953 57.230 58.100 0.139 0.000 1.068 287 Y CB 2.341 40.879 38.460 0.129 0.000 1.249 287 Y HN 0.440 nan 8.280 nan 0.000 0.468 288 I N 2.038 122.770 120.570 0.271 0.000 2.478 288 I HA 0.405 4.567 4.170 -0.014 0.000 0.287 288 I C -1.062 175.162 176.117 0.179 0.000 1.042 288 I CA -0.532 60.879 61.300 0.185 0.000 1.067 288 I CB 2.098 40.171 38.000 0.120 0.000 1.233 288 I HN 0.528 nan 8.210 nan 0.000 0.431 289 Q N 5.067 124.942 119.800 0.126 0.000 2.309 289 Q HA 0.275 4.607 4.340 -0.014 0.000 0.273 289 Q C -1.154 174.882 176.000 0.060 0.000 1.040 289 Q CA -0.487 55.381 55.803 0.109 0.000 0.834 289 Q CB 1.727 30.514 28.738 0.081 0.000 1.345 289 Q HN 0.628 nan 8.270 nan 0.000 0.414 290 D N 2.979 123.410 120.400 0.052 0.000 2.837 290 D HA -0.213 4.419 4.640 -0.014 0.000 0.230 290 D C -0.433 175.882 176.300 0.025 0.000 1.152 290 D CA 1.413 55.431 54.000 0.030 0.000 0.736 290 D CB -0.793 40.018 40.800 0.018 0.000 1.084 290 D HN 0.845 nan 8.370 nan 0.000 0.429 291 N N -1.279 117.439 118.700 0.030 0.000 2.800 291 N HA -0.213 4.519 4.740 -0.014 0.000 0.250 291 N C -0.632 174.893 175.510 0.025 0.000 1.078 291 N CA 1.373 54.437 53.050 0.023 0.000 0.804 291 N CB -0.614 37.880 38.487 0.012 0.000 1.135 291 N HN 0.531 nan 8.380 nan 0.000 0.565 292 K N -0.086 120.336 120.400 0.036 0.000 2.376 292 K HA 0.513 4.825 4.320 -0.014 0.000 0.257 292 K C -0.227 176.410 176.600 0.061 0.000 0.939 292 K CA -0.657 55.651 56.287 0.035 0.000 0.809 292 K CB 2.547 35.062 32.500 0.024 0.000 1.121 292 K HN -0.163 nan 8.250 nan 0.000 0.425 293 V N 4.544 124.492 119.914 0.056 0.000 2.585 293 V HA 0.095 4.207 4.120 -0.014 0.000 0.296 293 V C 0.030 176.191 176.094 0.111 0.000 1.035 293 V CA 0.114 62.468 62.300 0.089 0.000 1.084 293 V CB 0.126 31.954 31.823 0.009 0.000 0.953 293 V HN 0.556 nan 8.190 nan 0.000 0.483 294 I N 4.080 124.767 120.570 0.196 0.000 2.389 294 I HA 0.386 4.548 4.170 -0.014 0.000 0.288 294 I C -0.039 176.292 176.117 0.357 0.000 0.999 294 I CA -0.408 61.022 61.300 0.217 0.000 1.129 294 I CB 1.803 39.891 38.000 0.146 0.000 1.288 294 I HN 0.529 nan 8.210 nan 0.000 0.444 295 E N 3.467 123.851 120.200 0.306 0.000 2.343 295 E HA 0.363 4.705 4.350 -0.014 0.000 0.269 295 E C -0.497 176.387 176.600 0.473 0.000 1.047 295 E CA -0.055 56.541 56.400 0.327 0.000 0.874 295 E CB 0.939 30.761 29.700 0.204 0.000 1.033 295 E HN 0.555 nan 8.360 nan 0.000 0.409 296 S N 1.319 117.247 115.700 0.381 0.000 2.579 296 S HA 0.397 4.859 4.470 -0.014 0.000 0.275 296 S C -0.240 174.523 174.600 0.272 0.000 1.345 296 S CA -0.348 58.022 58.200 0.283 0.000 1.031 296 S CB 1.062 64.319 63.200 0.095 0.000 0.892 296 S HN 0.612 nan 8.310 nan 0.000 0.529 297 A N 2.065 125.092 122.820 0.345 0.000 2.293 297 A HA 0.595 4.907 4.320 -0.014 0.000 0.302 297 A C 0.052 177.811 177.584 0.292 0.000 1.119 297 A CA -0.656 51.565 52.037 0.306 0.000 0.823 297 A CB 0.287 19.482 19.000 0.324 0.000 1.097 297 A HN 0.609 nan 8.150 nan 0.000 0.491 298 V N 1.567 121.607 119.914 0.211 0.000 2.843 298 V HA 0.047 4.158 4.120 -0.014 0.000 0.305 298 V C 0.733 176.925 176.094 0.164 0.000 1.065 298 V CA -0.257 62.149 62.300 0.177 0.000 1.116 298 V CB 1.313 33.205 31.823 0.116 0.000 0.968 298 V HN 0.619 nan 8.190 nan 0.000 0.487 299 V N 3.999 124.003 119.914 0.150 0.000 2.625 299 V HA -0.068 4.044 4.120 -0.014 0.000 0.305 299 V C 1.051 177.159 176.094 0.024 0.000 1.055 299 V CA 0.745 63.066 62.300 0.034 0.000 1.209 299 V CB 0.115 31.974 31.823 0.060 0.000 0.877 299 V HN 0.970 nan 8.190 nan 0.000 0.489 300 N N 3.996 122.691 118.700 -0.007 0.000 2.282 300 N HA 0.279 5.011 4.740 -0.014 0.000 0.240 300 N C -0.360 175.146 175.510 -0.008 0.000 1.182 300 N CA -0.277 52.779 53.050 0.010 0.000 0.874 300 N CB 0.163 38.667 38.487 0.028 0.000 1.126 300 N HN 0.735 nan 8.380 nan 0.000 0.516 301 I N -3.115 117.441 120.570 -0.024 0.000 2.957 301 I HA 0.626 4.788 4.170 -0.014 0.000 0.310 301 I C -0.158 175.947 176.117 -0.021 0.000 1.063 301 I CA -1.068 60.216 61.300 -0.027 0.000 1.033 301 I CB 1.806 39.777 38.000 -0.048 0.000 1.230 301 I HN -0.278 nan 8.210 nan 0.000 0.447 302 S N 1.781 117.470 115.700 -0.020 0.000 2.565 302 S HA 0.659 5.121 4.470 -0.014 0.000 0.276 302 S C 0.690 175.274 174.600 -0.028 0.000 1.326 302 S CA 0.426 58.615 58.200 -0.017 0.000 1.045 302 S CB 1.004 64.196 63.200 -0.014 0.000 0.918 302 S HN 1.272 nan 8.310 nan 0.000 0.505 303 G N 3.052 111.837 108.800 -0.025 0.000 2.475 303 G HA2 -0.126 3.825 3.960 -0.014 0.000 0.198 303 G HA3 -0.126 3.825 3.960 -0.014 0.000 0.198 303 G C -2.669 172.210 174.900 -0.035 0.000 2.226 303 G CA -0.737 44.341 45.100 -0.036 0.000 1.626 303 G HN 0.628 nan 8.290 nan 0.000 0.534 304 P HA 0.387 nan 4.420 nan 0.000 0.270 304 P C -2.501 174.811 177.300 0.019 0.000 1.223 304 P CA -0.826 62.258 63.100 -0.026 0.000 0.785 304 P CB -0.179 31.510 31.700 -0.019 0.000 0.923 305 P HA 0.028 nan 4.420 nan 0.000 0.265 305 P C -0.301 177.010 177.300 0.019 0.000 1.193 305 P CA 0.195 63.306 63.100 0.019 0.000 0.765 305 P CB 0.329 32.027 31.700 -0.002 0.000 0.823 306 K N 4.326 124.733 120.400 0.012 0.000 2.243 306 K HA 0.192 4.504 4.320 -0.014 0.000 0.232 306 K C 0.637 177.236 176.600 -0.002 0.000 1.237 306 K CA 0.119 56.419 56.287 0.021 0.000 1.161 306 K CB -0.834 31.684 32.500 0.030 0.000 1.505 306 K HN 0.537 nan 8.250 nan 0.000 0.271 307 I N -1.481 119.052 120.570 -0.060 0.000 3.145 307 I HA 0.356 4.518 4.170 -0.014 0.000 0.313 307 I C 0.268 176.305 176.117 -0.133 0.000 1.122 307 I CA -1.082 60.103 61.300 -0.191 0.000 0.987 307 I CB 1.894 39.498 38.000 -0.661 0.000 1.236 307 I HN 0.046 nan 8.210 nan 0.000 0.453 308 N N 1.487 120.073 118.700 -0.190 0.000 2.234 308 N HA 0.208 4.940 4.740 -0.014 0.000 0.227 308 N C -0.727 174.344 175.510 -0.731 0.000 1.151 308 N CA -0.358 52.529 53.050 -0.271 0.000 0.865 308 N CB -0.008 38.469 38.487 -0.018 0.000 1.066 308 N HN 0.713 nan 8.380 nan 0.000 0.515 309 F N -1.390 118.075 119.950 -0.809 0.000 2.675 309 F HA 0.690 5.209 4.527 -0.014 0.000 0.324 309 F C -0.732 174.580 175.800 -0.814 0.000 1.106 309 F CA -1.699 55.728 58.000 -0.956 0.000 0.970 309 F CB 0.785 39.170 39.000 -1.025 0.000 1.385 309 F HN -0.275 nan 8.300 nan 0.000 0.489 310 I N 2.655 122.985 120.570 -0.399 0.000 2.396 310 I HA 0.382 4.544 4.170 -0.014 0.000 0.292 310 I C -0.897 175.254 176.117 0.056 0.000 0.999 310 I CA -0.384 60.762 61.300 -0.256 0.000 1.310 310 I CB 1.307 39.237 38.000 -0.116 0.000 1.404 310 I HN 0.802 nan 8.210 nan 0.000 0.496 311 N N 2.471 121.228 118.700 0.094 0.000 2.825 311 N HA 0.233 4.965 4.740 -0.014 0.000 0.253 311 N C -0.236 175.400 175.510 0.209 0.000 1.426 311 N CA -0.763 52.401 53.050 0.191 0.000 0.851 311 N CB 0.614 39.239 38.487 0.229 0.000 1.470 311 N HN 0.269 nan 8.380 nan 0.000 0.517 312 D N 0.154 120.684 120.400 0.216 0.000 2.123 312 D HA -0.157 4.475 4.640 -0.014 0.000 0.196 312 D C 1.274 177.660 176.300 0.143 0.000 0.992 312 D CA 1.430 55.561 54.000 0.219 0.000 0.833 312 D CB 0.099 41.003 40.800 0.173 0.000 0.954 312 D HN 0.608 nan 8.370 nan 0.000 0.455 313 K N -0.483 119.986 120.400 0.115 0.000 2.009 313 K HA -0.220 4.092 4.320 -0.014 0.000 0.210 313 K C 2.304 178.939 176.600 0.058 0.000 1.049 313 K CA 1.158 57.489 56.287 0.073 0.000 0.929 313 K CB -0.375 32.165 32.500 0.066 0.000 0.714 313 K HN 0.216 nan 8.250 nan 0.000 0.440 314 Y N 0.996 121.271 120.300 -0.042 0.000 2.165 314 Y HA -0.332 4.210 4.550 -0.014 0.000 0.286 314 Y C 2.246 178.108 175.900 -0.063 0.000 1.155 314 Y CA 1.802 59.865 58.100 -0.061 0.000 1.164 314 Y CB -0.490 37.923 38.460 -0.078 0.000 0.978 314 Y HN 0.157 nan 8.280 nan 0.000 0.513 315 c N 0.466 119.040 118.600 -0.043 0.000 2.453 315 c HA -0.043 4.519 4.570 -0.014 0.000 0.277 315 c C 3.084 177.073 174.090 -0.168 0.000 1.262 315 c CA 1.031 57.235 56.329 -0.208 0.000 1.718 315 c CB -1.744 40.631 42.510 -0.224 0.000 2.031 315 c HN 0.757 nan 8.230 nan 0.000 0.480 316 A N 0.837 123.626 122.820 -0.051 0.000 1.877 316 A HA 0.034 4.346 4.320 -0.014 0.000 0.216 316 A C 2.350 179.876 177.584 -0.096 0.000 1.186 316 A CA 2.103 54.117 52.037 -0.039 0.000 0.620 316 A CB -1.006 17.998 19.000 0.006 0.000 0.822 316 A HN 0.596 nan 8.150 nan 0.000 0.443 317 A N -0.523 122.222 122.820 -0.124 0.000 2.125 317 A HA 0.009 4.321 4.320 -0.014 0.000 0.219 317 A C 1.888 179.340 177.584 -0.220 0.000 1.156 317 A CA 1.985 53.937 52.037 -0.143 0.000 0.671 317 A CB -0.935 17.991 19.000 -0.124 0.000 0.794 317 A HN 0.825 nan 8.150 nan 0.000 0.459 318 T N -4.885 109.470 114.554 -0.332 0.000 3.248 318 T HA 0.459 4.801 4.350 -0.014 0.000 0.271 318 T C 1.040 175.606 174.700 -0.224 0.000 1.005 318 T CA 0.736 62.631 62.100 -0.342 0.000 0.902 318 T CB -0.050 68.469 68.868 -0.582 0.000 1.102 318 T HN 1.584 nan 8.240 nan 0.000 0.548 319 G N 1.043 109.750 108.800 -0.156 0.000 2.147 319 G HA2 -0.111 3.841 3.960 -0.014 0.000 0.244 319 G HA3 -0.111 3.841 3.960 -0.014 0.000 0.244 319 G C 0.413 175.265 174.900 -0.080 0.000 1.005 319 G CA -0.268 44.774 45.100 -0.098 0.000 0.713 319 G HN 1.284 nan 8.290 nan 0.000 0.515 320 A N 0.292 123.053 122.820 -0.097 0.000 3.091 320 A HA 0.511 4.823 4.320 -0.014 0.000 0.264 320 A C 1.566 179.175 177.584 0.041 0.000 1.673 320 A CA 0.486 52.492 52.037 -0.051 0.000 1.362 320 A CB -0.287 18.625 19.000 -0.147 0.000 1.137 320 A HN 0.380 nan 8.150 nan 0.000 0.617 321 N N 0.623 119.337 118.700 0.022 0.000 2.166 321 N HA -0.138 4.594 4.740 -0.014 0.000 0.186 321 N C 1.202 176.741 175.510 0.049 0.000 1.019 321 N CA 1.169 54.239 53.050 0.032 0.000 0.856 321 N CB 0.154 38.646 38.487 0.008 0.000 0.993 321 N HN 0.610 nan 8.380 nan 0.000 0.426 322 E N 0.206 120.439 120.200 0.055 0.000 2.158 322 E HA -0.118 4.224 4.350 -0.014 0.000 0.191 322 E C 1.737 178.380 176.600 0.073 0.000 0.982 322 E CA 0.277 56.705 56.400 0.047 0.000 0.823 322 E CB -0.363 29.359 29.700 0.037 0.000 0.766 322 E HN 0.469 nan 8.360 nan 0.000 0.468 323 Y N 1.310 121.596 120.300 -0.023 0.000 2.128 323 Y HA -0.262 4.280 4.550 -0.013 0.000 0.284 323 Y C 2.224 178.117 175.900 -0.013 0.000 1.154 323 Y CA 1.801 59.889 58.100 -0.020 0.000 1.149 323 Y CB -0.054 38.390 38.460 -0.027 0.000 0.976 323 Y HN -0.060 nan 8.280 nan 0.000 0.505 324 M N -0.081 119.608 119.600 0.149 0.000 2.132 324 M HA -0.159 4.313 4.480 -0.014 0.000 0.263 324 M C 2.340 178.625 176.300 -0.024 0.000 1.065 324 M CA 1.667 56.995 55.300 0.048 0.000 1.122 324 M CB -1.321 31.334 32.600 0.090 0.000 1.365 324 M HN 0.290 nan 8.290 nan 0.000 0.411 325 R N 0.656 121.150 120.500 -0.011 0.000 2.105 325 R HA -0.087 4.244 4.340 -0.014 0.000 0.239 325 R C 1.687 177.953 176.300 -0.055 0.000 1.135 325 R CA 1.143 57.227 56.100 -0.026 0.000 0.967 325 R CB -0.172 30.119 30.300 -0.015 0.000 0.861 325 R HN 0.331 nan 8.270 nan 0.000 0.442 326 L N -0.507 120.668 121.223 -0.080 0.000 2.627 326 L HA 0.194 4.526 4.340 -0.014 0.000 0.232 326 L C 1.015 177.801 176.870 -0.140 0.000 1.150 326 L CA 0.525 55.304 54.840 -0.102 0.000 0.917 326 L CB 0.680 42.682 42.059 -0.095 0.000 1.104 326 L HN 0.664 nan 8.230 nan 0.000 0.445 327 G N -1.402 107.307 108.800 -0.152 0.000 2.231 327 G HA2 -0.147 3.805 3.960 -0.014 0.000 0.206 327 G HA3 -0.147 3.805 3.960 -0.014 0.000 0.206 327 G C 0.762 175.520 174.900 -0.237 0.000 0.996 327 G CA -0.257 44.749 45.100 -0.156 0.000 0.645 327 G HN 0.680 nan 8.290 nan 0.000 0.498 328 G N -0.523 108.001 108.800 -0.460 0.000 2.578 328 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.275 328 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.275 328 G C 1.117 175.685 174.900 -0.552 0.000 1.271 328 G CA 1.496 46.127 45.100 -0.782 0.000 0.941 328 G HN 1.367 nan 8.290 nan 0.000 0.564 329 T N 0.687 115.143 114.554 -0.164 0.000 2.759 329 T HA -0.108 4.234 4.350 -0.014 0.000 0.269 329 T C 2.232 176.939 174.700 0.011 0.000 1.042 329 T CA 2.020 64.166 62.100 0.076 0.000 1.140 329 T CB -0.201 68.803 68.868 0.226 0.000 0.864 329 T HN 0.655 nan 8.240 nan 0.000 0.455 330 K N 0.775 121.164 120.400 -0.018 0.000 2.002 330 K HA -0.218 4.093 4.320 -0.014 0.000 0.209 330 K C 2.541 179.115 176.600 -0.042 0.000 1.048 330 K CA 1.666 57.944 56.287 -0.015 0.000 0.930 330 K CB -0.171 32.319 32.500 -0.015 0.000 0.714 330 K HN 0.159 nan 8.250 nan 0.000 0.438 331 Q N 0.771 120.519 119.800 -0.085 0.000 2.061 331 Q HA -0.204 4.128 4.340 -0.014 0.000 0.204 331 Q C 2.062 178.015 176.000 -0.079 0.000 0.984 331 Q CA 2.193 57.940 55.803 -0.093 0.000 0.846 331 Q CB -0.260 28.393 28.738 -0.142 0.000 0.902 331 Q HN 0.344 nan 8.270 nan 0.000 0.421 332 M N -0.791 118.757 119.600 -0.087 0.000 2.082 332 M HA -0.087 4.385 4.480 -0.014 0.000 0.258 332 M C 1.833 178.116 176.300 -0.028 0.000 1.069 332 M CA 2.338 57.618 55.300 -0.034 0.000 1.102 332 M CB -0.806 31.813 32.600 0.031 0.000 1.336 332 M HN 0.284 nan 8.290 nan 0.000 0.404 333 G N -0.985 107.808 108.800 -0.012 0.000 2.443 333 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.219 333 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.219 333 G C 1.135 176.028 174.900 -0.012 0.000 1.131 333 G CA 1.015 46.111 45.100 -0.006 0.000 0.775 333 G HN 0.458 nan 8.290 nan 0.000 0.547 334 D N 1.111 121.500 120.400 -0.017 0.000 2.117 334 D HA -0.021 4.610 4.640 -0.014 0.000 0.198 334 D C 2.822 179.111 176.300 -0.018 0.000 0.982 334 D CA 1.221 55.213 54.000 -0.013 0.000 0.828 334 D CB -0.434 40.353 40.800 -0.021 0.000 0.967 334 D HN 0.282 nan 8.370 nan 0.000 0.464 335 A N 0.532 123.331 122.820 -0.034 0.000 1.933 335 A HA -0.162 4.150 4.320 -0.014 0.000 0.218 335 A C 2.227 179.775 177.584 -0.060 0.000 1.175 335 A CA 1.388 53.398 52.037 -0.044 0.000 0.628 335 A CB -0.576 18.392 19.000 -0.052 0.000 0.814 335 A HN 0.173 nan 8.150 nan 0.000 0.444 336 M N -0.438 119.119 119.600 -0.071 0.000 2.213 336 M HA -0.099 4.373 4.480 -0.014 0.000 0.263 336 M C 2.191 178.464 176.300 -0.044 0.000 1.062 336 M CA 1.566 56.803 55.300 -0.105 0.000 1.105 336 M CB -0.202 32.306 32.600 -0.154 0.000 1.385 336 M HN 0.337 nan 8.290 nan 0.000 0.417 337 S N -0.136 115.571 115.700 0.011 0.000 2.436 337 S HA 0.039 4.501 4.470 -0.014 0.000 0.228 337 S C 1.850 176.547 174.600 0.162 0.000 1.014 337 S CA 0.657 58.911 58.200 0.090 0.000 0.950 337 S CB -0.112 63.125 63.200 0.061 0.000 0.784 337 S HN 0.428 nan 8.310 nan 0.000 0.504 338 R N 0.807 121.355 120.500 0.080 0.000 2.092 338 R HA 0.174 4.506 4.340 -0.014 0.000 0.231 338 R C 0.962 177.319 176.300 0.095 0.000 1.119 338 R CA 0.756 56.911 56.100 0.091 0.000 0.970 338 R CB -0.134 30.183 30.300 0.028 0.000 0.864 338 R HN 0.403 nan 8.270 nan 0.000 0.440 339 G N 0.151 108.890 108.800 -0.102 0.000 2.535 339 G HA2 0.058 4.009 3.960 -0.014 0.000 0.662 339 G HA3 0.058 4.009 3.960 -0.014 0.000 0.662 339 G C -1.032 173.712 174.900 -0.259 0.000 1.417 339 G CA -0.940 43.888 45.100 -0.454 0.000 0.866 339 G HN -0.029 nan 8.290 nan 0.000 0.647 340 M N 0.445 119.877 119.600 -0.281 0.000 2.575 340 M HA 0.612 5.083 4.480 -0.014 0.000 0.284 340 M C -0.037 176.152 176.300 -0.184 0.000 1.253 340 M CA -1.094 54.089 55.300 -0.195 0.000 0.861 340 M CB 2.677 35.168 32.600 -0.181 0.000 1.733 340 M HN 0.432 nan 8.290 nan 0.000 0.462 341 V N 2.028 121.822 119.914 -0.199 0.000 2.567 341 V HA 0.348 4.459 4.120 -0.014 0.000 0.289 341 V C -0.610 175.348 176.094 -0.227 0.000 1.049 341 V CA -0.785 61.376 62.300 -0.233 0.000 0.969 341 V CB 1.551 33.109 31.823 -0.442 0.000 0.995 341 V HN 0.608 nan 8.190 nan 0.000 0.471 342 L N 4.941 126.064 121.223 -0.167 0.000 2.319 342 L HA 0.714 5.046 4.340 -0.014 0.000 0.280 342 L C 0.229 177.000 176.870 -0.165 0.000 1.099 342 L CA 0.352 55.088 54.840 -0.174 0.000 0.828 342 L CB 0.615 42.629 42.059 -0.076 0.000 1.150 342 L HN 0.784 nan 8.230 nan 0.000 0.442 343 A N 6.537 129.169 122.820 -0.313 0.000 2.365 343 A HA 0.868 5.179 4.320 -0.014 0.000 0.318 343 A C -0.844 176.506 177.584 -0.389 0.000 1.091 343 A CA -0.659 51.191 52.037 -0.312 0.000 0.763 343 A CB 1.111 19.774 19.000 -0.563 0.000 1.248 343 A HN 0.748 nan 8.150 nan 0.000 0.442 344 M N 1.927 121.383 119.600 -0.240 0.000 2.327 344 M HA 0.569 5.040 4.480 -0.014 0.000 0.298 344 M C -0.299 176.016 176.300 0.026 0.000 1.065 344 M CA -0.255 54.951 55.300 -0.157 0.000 0.916 344 M CB 2.516 34.973 32.600 -0.239 0.000 1.630 344 M HN 0.951 nan 8.290 nan 0.000 0.442 345 S N 1.841 117.677 115.700 0.227 0.000 2.565 345 S HA 0.871 5.333 4.470 -0.014 0.000 0.269 345 S C -1.454 173.384 174.600 0.397 0.000 1.153 345 S CA -0.828 57.526 58.200 0.257 0.000 0.835 345 S CB 1.733 65.059 63.200 0.210 0.000 1.122 345 S HN 0.617 nan 8.310 nan 0.000 0.462 346 V N 1.019 121.114 119.914 0.302 0.000 2.588 346 V HA 0.953 5.065 4.120 -0.014 0.000 0.304 346 V C -0.550 175.716 176.094 0.286 0.000 1.042 346 V CA -0.529 61.922 62.300 0.252 0.000 0.877 346 V CB 0.876 32.745 31.823 0.077 0.000 0.996 346 V HN 1.206 nan 8.190 nan 0.000 0.425 347 W N 3.453 124.721 121.300 -0.054 0.000 2.989 347 W HA 0.780 5.433 4.660 -0.012 0.000 0.344 347 W C -2.328 174.186 176.519 -0.008 0.000 1.233 347 W CA -1.198 56.070 57.345 -0.129 0.000 1.187 347 W CB 1.047 30.476 29.460 -0.052 0.000 1.443 347 W HN 0.830 nan 8.180 nan 0.000 0.573 348 W N 0.429 121.821 121.300 0.154 0.000 3.205 348 W HA 0.795 5.450 4.660 -0.009 0.000 0.336 348 W C -1.400 175.207 176.519 0.146 0.000 1.171 348 W CA -2.689 54.635 57.345 -0.036 0.000 1.035 348 W CB 0.433 29.866 29.460 -0.045 0.000 1.500 348 W HN 0.495 nan 8.180 nan 0.000 0.602 349 S N -0.171 115.785 115.700 0.426 0.000 2.594 349 S HA 0.322 4.784 4.470 -0.014 0.000 0.296 349 S C -0.026 174.753 174.600 0.298 0.000 1.124 349 S CA -0.317 58.120 58.200 0.396 0.000 1.011 349 S CB 1.474 64.880 63.200 0.344 0.000 1.016 349 S HN 0.432 nan 8.310 nan 0.000 0.485 350 E N 3.000 123.362 120.200 0.269 0.000 2.358 350 E HA 0.179 4.521 4.350 -0.014 0.000 0.195 350 E C 1.589 178.348 176.600 0.265 0.000 1.010 350 E CA 1.188 57.727 56.400 0.232 0.000 0.856 350 E CB -0.109 29.690 29.700 0.165 0.000 0.795 350 E HN 0.755 nan 8.360 nan 0.000 0.504 351 G N 0.870 109.779 108.800 0.182 0.000 2.695 351 G HA2 -0.148 3.804 3.960 -0.014 0.000 0.219 351 G HA3 -0.148 3.804 3.960 -0.014 0.000 0.219 351 G C 1.085 175.866 174.900 -0.199 0.000 1.295 351 G CA 0.578 45.695 45.100 0.029 0.000 0.882 351 G HN 0.356 nan 8.290 nan 0.000 0.570 352 D N -0.741 119.633 120.400 -0.045 0.000 2.347 352 D HA -0.018 4.614 4.640 -0.014 0.000 0.213 352 D C 0.675 176.925 176.300 -0.083 0.000 0.985 352 D CA -0.355 53.584 54.000 -0.102 0.000 0.879 352 D CB -0.301 40.567 40.800 0.113 0.000 0.919 352 D HN 0.191 nan 8.370 nan 0.000 0.526 353 F N -1.478 118.474 119.950 0.004 0.000 3.018 353 F HA -0.245 4.277 4.527 -0.008 0.000 0.287 353 F C 0.859 176.564 175.800 -0.158 0.000 0.813 353 F CA 0.424 58.380 58.000 -0.075 0.000 1.209 353 F CB -2.607 36.339 39.000 -0.091 0.000 1.321 353 F HN 0.081 nan 8.300 nan 0.000 0.477 354 M N -1.714 117.868 119.600 -0.029 0.000 2.751 354 M HA -0.269 4.203 4.480 -0.014 0.000 0.199 354 M C 1.307 177.278 176.300 -0.549 0.000 0.550 354 M CA 1.014 56.053 55.300 -0.436 0.000 0.640 354 M CB -1.261 31.030 32.600 -0.514 0.000 2.351 354 M HN 0.480 nan 8.290 nan 0.000 0.613 355 A N 0.226 122.912 122.820 -0.224 0.000 1.978 355 A HA -0.169 4.143 4.320 -0.014 0.000 0.220 355 A C 1.625 179.122 177.584 -0.144 0.000 1.170 355 A CA 1.891 53.849 52.037 -0.132 0.000 0.636 355 A CB -0.956 18.036 19.000 -0.012 0.000 0.810 355 A HN 1.032 nan 8.150 nan 0.000 0.448 356 W N -1.112 120.177 121.300 -0.019 0.000 2.465 356 W HA 0.007 4.661 4.660 -0.010 0.000 0.268 356 W C 1.325 177.807 176.519 -0.062 0.000 1.242 356 W CA 0.891 58.217 57.345 -0.032 0.000 1.248 356 W CB -0.785 28.656 29.460 -0.033 0.000 1.118 356 W HN 0.302 nan 8.180 nan 0.000 0.587 357 L N 2.730 123.438 121.223 -0.859 0.000 2.127 357 L HA -0.029 4.303 4.340 -0.014 0.000 0.203 357 L C 1.290 177.979 176.870 -0.302 0.000 1.080 357 L CA 2.676 57.061 54.840 -0.759 0.000 0.768 357 L CB -0.665 40.677 42.059 -1.195 0.000 0.924 357 L HN 0.021 nan 8.230 nan 0.000 0.444 358 D N -2.943 117.294 120.400 -0.273 0.000 2.562 358 D HA 0.114 4.746 4.640 -0.014 0.000 0.246 358 D C 0.204 176.457 176.300 -0.078 0.000 1.347 358 D CA -0.208 53.709 54.000 -0.139 0.000 0.800 358 D CB -0.083 40.625 40.800 -0.154 0.000 1.111 358 D HN 0.325 nan 8.370 nan 0.000 0.508 359 Q N 0.116 119.878 119.800 -0.063 0.000 2.301 359 Q HA 0.543 4.875 4.340 -0.014 0.000 0.267 359 Q C 0.815 176.816 176.000 0.002 0.000 1.035 359 Q CA -0.528 55.262 55.803 -0.022 0.000 0.856 359 Q CB 2.201 30.928 28.738 -0.017 0.000 1.337 359 Q HN 0.176 nan 8.270 nan 0.000 0.450 360 G N 0.231 109.037 108.800 0.009 0.000 2.596 360 G HA2 -0.375 3.576 3.960 -0.014 0.000 0.304 360 G HA3 -0.375 3.576 3.960 -0.014 0.000 0.304 360 G C 0.835 175.746 174.900 0.018 0.000 1.189 360 G CA 0.706 45.815 45.100 0.015 0.000 0.986 360 G HN 0.949 nan 8.290 nan 0.000 0.548 361 V N -1.260 118.666 119.914 0.020 0.000 3.078 361 V HA 0.410 4.522 4.120 -0.014 0.000 0.265 361 V C 2.790 178.900 176.094 0.027 0.000 1.122 361 V CA 2.411 64.722 62.300 0.018 0.000 1.141 361 V CB -0.872 30.957 31.823 0.009 0.000 0.735 361 V HN 1.993 nan 8.190 nan 0.000 0.498 362 A N -0.136 122.704 122.820 0.035 0.000 2.178 362 A HA 0.641 4.952 4.320 -0.014 0.000 0.211 362 A C 1.299 178.903 177.584 0.034 0.000 1.157 362 A CA 1.034 53.097 52.037 0.043 0.000 0.780 362 A CB -0.341 18.688 19.000 0.049 0.000 0.828 362 A HN 1.256 nan 8.150 nan 0.000 0.476 363 G N -1.488 107.328 108.800 0.027 0.000 2.323 363 G HA2 0.375 4.327 3.960 -0.014 0.000 0.291 363 G HA3 0.375 4.327 3.960 -0.014 0.000 0.291 363 G C -3.033 171.879 174.900 0.020 0.000 1.278 363 G CA 0.219 45.336 45.100 0.029 0.000 0.860 363 G HN -0.133 nan 8.290 nan 0.000 0.504 364 P HA 0.306 nan 4.420 nan 0.000 0.272 364 P C 0.148 177.448 177.300 0.000 0.000 1.408 364 P CA -0.103 63.007 63.100 0.017 0.000 0.996 364 P CB 0.096 31.815 31.700 0.033 0.000 1.481 365 c N 1.903 120.495 118.600 -0.013 0.000 2.463 365 c HA 0.322 4.884 4.570 -0.014 0.000 0.380 365 c C 1.138 175.224 174.090 -0.006 0.000 1.264 365 c CA -0.157 56.160 56.329 -0.020 0.000 2.161 365 c CB 0.186 42.672 42.510 -0.040 0.000 2.515 365 c HN 0.368 nan 8.230 nan 0.000 0.565 366 D N 1.823 122.221 120.400 -0.002 0.000 2.398 366 D HA 0.354 4.985 4.640 -0.014 0.000 0.264 366 D C 0.934 177.252 176.300 0.029 0.000 1.263 366 D CA -0.197 53.809 54.000 0.010 0.000 1.037 366 D CB 0.373 41.177 40.800 0.007 0.000 1.101 366 D HN 0.483 nan 8.370 nan 0.000 0.551 367 A N -1.371 121.475 122.820 0.043 0.000 2.119 367 A HA 0.049 4.361 4.320 -0.014 0.000 0.217 367 A C 1.697 179.381 177.584 0.167 0.000 1.153 367 A CA 1.890 53.975 52.037 0.080 0.000 0.692 367 A CB -0.811 18.221 19.000 0.054 0.000 0.799 367 A HN 0.724 nan 8.150 nan 0.000 0.458 368 T N -3.487 111.133 114.554 0.110 0.000 3.009 368 T HA 0.074 4.416 4.350 -0.014 0.000 0.267 368 T C 1.372 176.013 174.700 -0.098 0.000 0.942 368 T CA 0.566 62.724 62.100 0.096 0.000 0.883 368 T CB -0.304 68.603 68.868 0.065 0.000 1.192 368 T HN 0.617 nan 8.240 nan 0.000 0.524 369 E N 1.985 122.136 120.200 -0.081 0.000 2.209 369 E HA -0.039 4.303 4.350 -0.014 0.000 0.196 369 E C 2.027 178.504 176.600 -0.206 0.000 0.993 369 E CA 1.335 57.658 56.400 -0.128 0.000 0.819 369 E CB -0.844 28.809 29.700 -0.078 0.000 0.745 369 E HN 0.532 nan 8.360 nan 0.000 0.477 370 G N 1.330 110.000 108.800 -0.217 0.000 3.026 370 G HA2 -0.116 3.836 3.960 -0.014 0.000 0.208 370 G HA3 -0.116 3.836 3.960 -0.014 0.000 0.208 370 G C 0.087 174.618 174.900 -0.616 0.000 1.169 370 G CA -0.148 44.792 45.100 -0.266 0.000 0.788 370 G HN 0.165 nan 8.290 nan 0.000 0.533 371 D N 0.702 120.451 120.400 -1.086 0.000 2.424 371 D HA 0.103 4.735 4.640 -0.014 0.000 0.244 371 D C -1.105 174.689 176.300 -0.844 0.000 1.134 371 D CA -2.026 51.081 54.000 -1.489 0.000 0.881 371 D CB 1.950 42.031 40.800 -1.198 0.000 1.191 371 D HN -0.040 nan 8.370 nan 0.000 0.445 372 P HA -0.205 nan 4.420 nan 0.000 0.216 372 P C 1.271 178.136 177.300 -0.725 0.000 1.150 372 P CA 1.834 64.209 63.100 -1.208 0.000 0.843 372 P CB -0.021 30.549 31.700 -1.882 0.000 0.787 373 K N -0.732 119.368 120.400 -0.500 0.000 2.097 373 K HA -0.117 4.195 4.320 -0.014 0.000 0.206 373 K C 1.377 177.830 176.600 -0.245 0.000 1.049 373 K CA 1.553 57.663 56.287 -0.295 0.000 0.933 373 K CB -0.804 31.569 32.500 -0.211 0.000 0.717 373 K HN 0.103 nan 8.250 nan 0.000 0.442 374 N N 1.280 119.806 118.700 -0.290 0.000 2.333 374 N HA 0.014 4.746 4.740 -0.014 0.000 0.178 374 N C 2.080 177.483 175.510 -0.179 0.000 1.018 374 N CA 0.786 53.712 53.050 -0.208 0.000 0.882 374 N CB -0.175 38.190 38.487 -0.203 0.000 0.984 374 N HN 0.225 nan 8.380 nan 0.000 0.434 375 I N 1.403 121.834 120.570 -0.232 0.000 2.151 375 I HA -0.251 3.911 4.170 -0.014 0.000 0.243 375 I C 2.208 178.305 176.117 -0.033 0.000 1.080 375 I CA 1.211 62.441 61.300 -0.118 0.000 1.339 375 I CB -0.382 37.569 38.000 -0.082 0.000 1.039 375 I HN -0.005 nan 8.210 nan 0.000 0.409 376 V N -1.447 118.448 119.914 -0.030 0.000 2.913 376 V HA -0.167 3.945 4.120 -0.014 0.000 0.260 376 V C 2.002 178.095 176.094 -0.002 0.000 1.098 376 V CA 1.359 63.679 62.300 0.033 0.000 1.121 376 V CB -0.983 30.879 31.823 0.065 0.000 0.714 376 V HN 0.400 nan 8.190 nan 0.000 0.487 377 K N 0.487 120.866 120.400 -0.035 0.000 2.296 377 K HA 0.145 4.456 4.320 -0.014 0.000 0.200 377 K C 1.939 178.524 176.600 -0.025 0.000 1.048 377 K CA 1.040 57.309 56.287 -0.031 0.000 0.966 377 K CB -0.060 32.414 32.500 -0.044 0.000 0.754 377 K HN 0.437 nan 8.250 nan 0.000 0.466 378 V N 0.383 120.281 119.914 -0.027 0.000 2.535 378 V HA -0.082 4.029 4.120 -0.014 0.000 0.246 378 V C 0.362 176.452 176.094 -0.006 0.000 1.045 378 V CA 0.899 63.186 62.300 -0.021 0.000 1.058 378 V CB 0.148 31.953 31.823 -0.029 0.000 0.689 378 V HN 0.274 nan 8.190 nan 0.000 0.461 379 Q N -0.467 119.337 119.800 0.006 0.000 2.483 379 Q HA 0.289 4.621 4.340 -0.014 0.000 0.245 379 Q C -2.277 173.744 176.000 0.036 0.000 0.902 379 Q CA -1.639 54.175 55.803 0.018 0.000 0.767 379 Q CB 2.036 30.787 28.738 0.021 0.000 1.341 379 Q HN 0.083 nan 8.270 nan 0.000 0.453 380 P HA -0.130 nan 4.420 nan 0.000 0.216 380 P C -0.448 176.880 177.300 0.047 0.000 1.150 380 P CA 1.196 64.318 63.100 0.037 0.000 0.843 380 P CB 0.351 32.064 31.700 0.022 0.000 0.787 381 N N -0.313 118.405 118.700 0.030 0.000 2.841 381 N HA 0.228 4.959 4.740 -0.014 0.000 0.257 381 N C -2.805 172.710 175.510 0.010 0.000 1.396 381 N CA -1.364 51.696 53.050 0.017 0.000 0.823 381 N CB 1.002 39.492 38.487 0.005 0.000 1.162 381 N HN 0.144 nan 8.380 nan 0.000 0.503 382 P HA 0.019 nan 4.420 nan 0.000 0.264 382 P C -0.270 177.017 177.300 -0.022 0.000 1.193 382 P CA 0.505 63.611 63.100 0.011 0.000 0.763 382 P CB 0.569 32.298 31.700 0.047 0.000 0.810 383 E N 1.224 121.412 120.200 -0.021 0.000 2.423 383 E HA 0.724 5.066 4.350 -0.014 0.000 0.280 383 E C -1.870 174.702 176.600 -0.048 0.000 1.030 383 E CA -1.265 55.114 56.400 -0.034 0.000 0.812 383 E CB 1.807 31.488 29.700 -0.032 0.000 1.313 383 E HN 0.183 nan 8.360 nan 0.000 0.456 384 V N 0.521 120.385 119.914 -0.083 0.000 2.932 384 V HA 0.586 4.698 4.120 -0.014 0.000 0.307 384 V C -1.637 174.299 176.094 -0.264 0.000 1.147 384 V CA -0.133 62.055 62.300 -0.186 0.000 0.951 384 V CB 2.474 34.154 31.823 -0.239 0.000 1.031 384 V HN 0.876 nan 8.190 nan 0.000 0.426 385 T N 7.212 121.579 114.554 -0.313 0.000 2.786 385 T HA 0.629 4.971 4.350 -0.014 0.000 0.283 385 T C -0.983 173.527 174.700 -0.316 0.000 0.992 385 T CA 0.047 62.005 62.100 -0.236 0.000 0.954 385 T CB 0.661 69.465 68.868 -0.106 0.000 0.934 385 T HN 0.403 nan 8.240 nan 0.000 0.440 386 F N 2.769 122.724 119.950 0.009 0.000 2.420 386 F HA 0.656 5.175 4.527 -0.013 0.000 0.342 386 F C 1.042 176.849 175.800 0.013 0.000 1.113 386 F CA -0.529 57.471 58.000 -0.000 0.000 1.059 386 F CB 1.450 40.405 39.000 -0.075 0.000 1.128 386 F HN 0.610 nan 8.300 nan 0.000 0.475 387 S N 1.157 116.986 115.700 0.215 0.000 2.688 387 S HA 0.382 4.844 4.470 -0.014 0.000 0.275 387 S C -0.339 174.341 174.600 0.133 0.000 1.175 387 S CA -1.217 57.063 58.200 0.135 0.000 0.818 387 S CB 1.326 64.572 63.200 0.077 0.000 1.157 387 S HN 0.800 nan 8.310 nan 0.000 0.482 388 N N -0.094 118.683 118.700 0.128 0.000 2.688 388 N HA -0.147 4.585 4.740 -0.014 0.000 0.258 388 N C -1.060 174.507 175.510 0.095 0.000 1.016 388 N CA 0.207 53.334 53.050 0.128 0.000 0.747 388 N CB -1.113 37.381 38.487 0.013 0.000 0.895 388 N HN 0.613 nan 8.380 nan 0.000 0.543 389 I N 2.181 122.813 120.570 0.104 0.000 2.396 389 I HA 0.177 4.338 4.170 -0.014 0.000 0.289 389 I C 0.491 176.585 176.117 -0.039 0.000 1.056 389 I CA -0.027 61.236 61.300 -0.060 0.000 1.365 389 I CB 0.697 38.648 38.000 -0.082 0.000 1.407 389 I HN 0.125 nan 8.210 nan 0.000 0.509 390 R N 7.342 127.719 120.500 -0.204 0.000 2.538 390 R HA 0.708 5.040 4.340 -0.014 0.000 0.292 390 R C -1.415 174.772 176.300 -0.188 0.000 1.008 390 R CA -0.775 55.270 56.100 -0.092 0.000 0.896 390 R CB 1.693 31.956 30.300 -0.061 0.000 1.187 390 R HN 0.451 nan 8.270 nan 0.000 0.440 391 I N 0.915 121.444 120.570 -0.068 0.000 2.646 391 I HA 0.805 4.967 4.170 -0.014 0.000 0.299 391 I C 0.522 176.677 176.117 0.062 0.000 1.036 391 I CA -0.466 60.845 61.300 0.018 0.000 1.074 391 I CB 2.379 40.440 38.000 0.101 0.000 1.258 391 I HN 0.953 nan 8.210 nan 0.000 0.430 392 G N 3.301 112.158 108.800 0.095 0.000 2.356 392 G HA2 0.070 4.022 3.960 -0.014 0.000 0.266 392 G HA3 0.070 4.022 3.960 -0.014 0.000 0.266 392 G C -1.500 173.444 174.900 0.074 0.000 1.312 392 G CA -0.948 44.198 45.100 0.077 0.000 0.922 392 G HN 0.537 nan 8.290 nan 0.000 0.480 393 E N 0.125 120.355 120.200 0.049 0.000 2.384 393 E HA 0.322 4.663 4.350 -0.014 0.000 0.266 393 E C 0.371 176.988 176.600 0.028 0.000 1.012 393 E CA -0.078 56.344 56.400 0.038 0.000 0.901 393 E CB 1.122 30.835 29.700 0.022 0.000 0.967 393 E HN 0.382 nan 8.360 nan 0.000 0.435 394 I N 2.300 122.883 120.570 0.022 0.000 2.826 394 I HA -0.131 4.031 4.170 -0.014 0.000 0.295 394 I C 1.553 177.662 176.117 -0.012 0.000 1.213 394 I CA 1.211 62.510 61.300 -0.002 0.000 1.436 394 I CB -0.072 37.915 38.000 -0.023 0.000 1.348 394 I HN 0.946 nan 8.210 nan 0.000 0.570 395 G N 3.976 112.770 108.800 -0.011 0.000 2.225 395 G HA2 -0.330 3.622 3.960 -0.014 0.000 0.254 395 G HA3 -0.330 3.622 3.960 -0.014 0.000 0.254 395 G C 0.884 175.779 174.900 -0.009 0.000 0.988 395 G CA 0.565 45.655 45.100 -0.017 0.000 0.625 395 G HN 0.745 nan 8.290 nan 0.000 0.527 396 S N -0.454 115.244 115.700 -0.004 0.000 2.511 396 S HA 0.184 4.646 4.470 -0.014 0.000 0.214 396 S C 2.028 176.619 174.600 -0.015 0.000 0.997 396 S CA 1.517 59.712 58.200 -0.007 0.000 0.908 396 S CB 0.096 63.296 63.200 -0.001 0.000 0.803 396 S HN 1.304 nan 8.310 nan 0.000 0.504 397 T N 0.032 114.576 114.554 -0.017 0.000 3.081 397 T HA 0.301 4.643 4.350 -0.014 0.000 0.255 397 T C 0.770 175.432 174.700 -0.062 0.000 1.113 397 T CA 0.492 62.566 62.100 -0.043 0.000 1.082 397 T CB -0.307 68.533 68.868 -0.047 0.000 0.939 397 T HN 0.583 nan 8.240 nan 0.000 0.506 398 S N 0.251 115.931 115.700 -0.034 0.000 2.671 398 S HA 0.763 5.224 4.470 -0.014 0.000 0.277 398 S C -1.002 173.598 174.600 -0.000 0.000 1.165 398 S CA -0.208 57.975 58.200 -0.028 0.000 0.822 398 S CB 1.978 65.168 63.200 -0.017 0.000 1.150 398 S HN 1.286 nan 8.310 nan 0.000 0.479 399 S N -0.864 114.837 115.700 0.002 0.000 2.744 399 S HA 0.431 4.893 4.470 -0.014 0.000 0.284 399 S C -1.095 173.503 174.600 -0.004 0.000 0.979 399 S CA -0.747 57.453 58.200 -0.000 0.000 0.870 399 S CB -0.165 63.025 63.200 -0.016 0.000 1.094 399 S HN 1.185 nan 8.310 nan 0.000 0.458 400 V N 0.000 119.911 119.914 -0.004 0.000 2.409 400 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 400 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 400 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 400 V HN 0.000 nan 8.190 nan 0.000 0.556