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 3bip_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNIDFDVFKK RIELLYSKYN EFEGSPNSLL FVLGSSNAEN PYQKTTILHN DATA SEQUENCE WLLSYEFPAT LIALVPGKVI IITSSAKAKH LQKAIDLFKD PESKITLELW DATA SEQUENCE QRNNKEPELN KKLFDDVIAL INSAGKTVGI PEKDSYQGKF MTEWNPVWEA DATA SEQUENCE AVKENEFNVI DISLGLSKVW EVKDVNEQAF LSVSSKGSDK FMDLLSNEMV DATA SEQUENCE RAVDEELKIT NAKLSDKIEN KIDDVKFLKQ LSPDLSALCP PNYKFNFDLL DATA SEQUENCE DWTYSPIIQS GKKFDLRVSA RSTNDQLYGN GCILASCGIR YNNYCSNITR DATA SEQUENCE TFLIDPSEEM ANNYDFLLTL QKEIVTNILK PGRTPKEVYE SVIEYIEKTK DATA SEQUENCE PELVPNFTKN IGSLIGLEFR DSNFILNVKN DYRKIQRGDC FNISFGFNNL DATA SEQUENCE KDSQSANNYA LQLADTVQIP LDETEPPRFL TNYTKAKSQI SFYF 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.765 176.870 -0.175 0.000 1.165 4 L CA 0.000 54.463 54.840 -0.628 0.000 0.813 4 L CB 0.000 41.574 42.059 -0.809 0.000 0.961 5 N N 3.385 122.109 118.700 0.040 0.000 2.682 5 N HA 0.635 5.366 4.740 -0.015 0.000 0.252 5 N C -1.423 174.095 175.510 0.012 0.000 1.081 5 N CA -0.297 52.770 53.050 0.029 0.000 0.844 5 N CB 0.974 39.480 38.487 0.032 0.000 1.167 5 N HN 0.458 nan 8.380 nan 0.000 0.523 6 I N 0.990 121.462 120.570 -0.164 0.000 2.354 6 I HA 0.206 4.367 4.170 -0.015 0.000 0.292 6 I C -0.206 175.578 176.117 -0.555 0.000 0.989 6 I CA -0.833 60.216 61.300 -0.418 0.000 1.188 6 I CB 1.386 38.918 38.000 -0.780 0.000 1.342 6 I HN 0.380 nan 8.210 nan 0.000 0.457 7 D N 5.972 126.194 120.400 -0.298 0.000 2.344 7 D HA 0.073 4.704 4.640 -0.015 0.000 0.253 7 D C 0.469 176.657 176.300 -0.186 0.000 1.255 7 D CA 0.207 54.113 54.000 -0.157 0.000 0.894 7 D CB 0.558 41.371 40.800 0.021 0.000 1.067 7 D HN 0.288 nan 8.370 nan 0.000 0.492 8 F N 1.581 121.567 119.950 0.060 0.000 2.710 8 F HA 0.006 4.525 4.527 -0.014 0.000 0.298 8 F C 1.987 177.853 175.800 0.110 0.000 1.137 8 F CA 0.011 58.078 58.000 0.110 0.000 1.444 8 F CB 0.212 39.253 39.000 0.067 0.000 1.111 8 F HN 0.307 nan 8.300 nan 0.000 0.580 9 D N -0.045 120.466 120.400 0.184 0.000 2.123 9 D HA -0.106 4.525 4.640 -0.015 0.000 0.200 9 D C 2.548 178.874 176.300 0.042 0.000 0.976 9 D CA 1.141 55.187 54.000 0.075 0.000 0.831 9 D CB -0.438 40.387 40.800 0.041 0.000 0.974 9 D HN 0.105 nan 8.370 nan 0.000 0.469 10 V N 1.312 121.255 119.914 0.049 0.000 2.295 10 V HA -0.234 3.877 4.120 -0.015 0.000 0.246 10 V C 2.201 178.270 176.094 -0.042 0.000 1.049 10 V CA 1.272 63.567 62.300 -0.008 0.000 1.024 10 V CB -0.643 31.183 31.823 0.004 0.000 0.648 10 V HN 0.054 nan 8.190 nan 0.000 0.447 11 F N 1.592 121.488 119.950 -0.091 0.000 2.043 11 F HA -0.279 4.239 4.527 -0.015 0.000 0.297 11 F C 2.559 178.370 175.800 0.018 0.000 1.121 11 F CA 2.563 60.533 58.000 -0.050 0.000 1.199 11 F CB -0.480 38.582 39.000 0.103 0.000 0.968 11 F HN 0.026 nan 8.300 nan 0.000 0.478 12 K N 0.616 121.029 120.400 0.021 0.000 2.044 12 K HA -0.291 4.020 4.320 -0.015 0.000 0.210 12 K C 2.389 178.887 176.600 -0.170 0.000 1.049 12 K CA 2.112 58.304 56.287 -0.159 0.000 0.927 12 K CB -0.421 31.865 32.500 -0.357 0.000 0.713 12 K HN 0.314 nan 8.250 nan 0.000 0.443 13 K N 0.264 120.582 120.400 -0.136 0.000 2.032 13 K HA -0.190 4.121 4.320 -0.015 0.000 0.209 13 K C 2.164 178.677 176.600 -0.146 0.000 1.048 13 K CA 1.757 57.978 56.287 -0.110 0.000 0.927 13 K CB 0.006 32.458 32.500 -0.080 0.000 0.712 13 K HN 0.168 nan 8.250 nan 0.000 0.441 14 R N 0.128 120.432 120.500 -0.326 0.000 2.093 14 R HA 0.032 4.364 4.340 -0.015 0.000 0.224 14 R C 2.378 178.492 176.300 -0.309 0.000 1.101 14 R CA 0.754 56.503 56.100 -0.584 0.000 0.979 14 R CB -0.145 29.260 30.300 -1.492 0.000 0.877 14 R HN 0.198 nan 8.270 nan 0.000 0.441 15 I N 1.596 121.975 120.570 -0.319 0.000 2.163 15 I HA -0.272 3.889 4.170 -0.015 0.000 0.243 15 I C 1.916 178.062 176.117 0.048 0.000 1.085 15 I CA 1.737 62.937 61.300 -0.167 0.000 1.347 15 I CB -0.646 37.135 38.000 -0.364 0.000 1.044 15 I HN 0.278 nan 8.210 nan 0.000 0.408 16 E N 0.272 120.496 120.200 0.039 0.000 2.077 16 E HA -0.259 4.082 4.350 -0.015 0.000 0.193 16 E C 2.120 178.829 176.600 0.182 0.000 0.989 16 E CA 0.991 57.459 56.400 0.114 0.000 0.800 16 E CB -0.155 29.578 29.700 0.054 0.000 0.746 16 E HN 0.228 nan 8.360 nan 0.000 0.452 17 L N 1.099 122.424 121.223 0.169 0.000 2.012 17 L HA -0.200 4.131 4.340 -0.015 0.000 0.210 17 L C 2.103 179.149 176.870 0.294 0.000 1.073 17 L CA 1.528 56.511 54.840 0.238 0.000 0.748 17 L CB -0.462 41.783 42.059 0.310 0.000 0.891 17 L HN 0.201 nan 8.230 nan 0.000 0.431 18 L N -1.613 119.836 121.223 0.377 0.000 1.971 18 L HA -0.326 4.006 4.340 -0.015 0.000 0.215 18 L C 2.574 179.635 176.870 0.319 0.000 1.072 18 L CA 2.222 57.285 54.840 0.371 0.000 0.758 18 L CB -0.639 41.666 42.059 0.411 0.000 0.889 18 L HN 0.433 nan 8.230 nan 0.000 0.433 19 Y N 0.467 120.900 120.300 0.222 0.000 2.256 19 Y HA -0.290 4.251 4.550 -0.015 0.000 0.288 19 Y C 2.859 178.797 175.900 0.064 0.000 1.155 19 Y CA 1.789 60.046 58.100 0.261 0.000 1.203 19 Y CB -0.165 38.399 38.460 0.174 0.000 0.980 19 Y HN 0.378 nan 8.280 nan 0.000 0.530 20 S N -1.237 114.565 115.700 0.170 0.000 2.522 20 S HA -0.013 4.448 4.470 -0.015 0.000 0.227 20 S C 1.638 176.190 174.600 -0.080 0.000 0.986 20 S CA 0.416 58.637 58.200 0.035 0.000 0.929 20 S CB -0.072 63.195 63.200 0.111 0.000 0.769 20 S HN 0.319 nan 8.310 nan 0.000 0.529 21 K N 0.683 121.036 120.400 -0.079 0.000 2.365 21 K HA 0.176 4.487 4.320 -0.015 0.000 0.195 21 K C 1.745 178.086 176.600 -0.431 0.000 1.079 21 K CA 0.730 56.955 56.287 -0.105 0.000 0.979 21 K CB -0.412 32.157 32.500 0.116 0.000 0.929 21 K HN 0.752 nan 8.250 nan 0.000 0.523 22 Y N 0.412 120.272 120.300 -0.734 0.000 2.373 22 Y HA 0.026 4.568 4.550 -0.014 0.000 0.293 22 Y C 1.616 177.039 175.900 -0.796 0.000 1.129 22 Y CA 0.935 58.180 58.100 -1.426 0.000 1.226 22 Y CB -0.479 37.353 38.460 -1.047 0.000 1.000 22 Y HN -0.104 nan 8.280 nan 0.000 0.549 23 N N 0.774 118.890 118.700 -0.974 0.000 2.520 23 N HA -0.127 4.604 4.740 -0.015 0.000 0.185 23 N C 0.819 176.179 175.510 -0.250 0.000 1.068 23 N CA 1.130 53.842 53.050 -0.564 0.000 0.911 23 N CB -0.125 38.011 38.487 -0.585 0.000 0.961 23 N HN 0.512 nan 8.380 nan 0.000 0.446 24 E N -1.064 119.013 120.200 -0.204 0.000 2.472 24 E HA 0.139 4.480 4.350 -0.015 0.000 0.196 24 E C -0.354 176.337 176.600 0.152 0.000 1.033 24 E CA -0.231 56.154 56.400 -0.026 0.000 0.886 24 E CB 0.023 29.711 29.700 -0.019 0.000 0.944 24 E HN 0.140 nan 8.360 nan 0.000 0.492 25 F N 1.763 121.699 119.950 -0.023 0.000 2.626 25 F HA 0.020 4.538 4.527 -0.015 0.000 0.354 25 F C 1.294 177.083 175.800 -0.019 0.000 1.168 25 F CA -0.692 57.301 58.000 -0.011 0.000 1.368 25 F CB -0.078 38.935 39.000 0.021 0.000 1.092 25 F HN -0.092 nan 8.300 nan 0.000 0.612 26 E N 0.615 120.897 120.200 0.138 0.000 2.465 26 E HA 0.321 4.662 4.350 -0.015 0.000 0.260 26 E C 0.987 177.628 176.600 0.068 0.000 0.980 26 E CA 1.267 57.697 56.400 0.050 0.000 0.927 26 E CB 0.090 29.774 29.700 -0.026 0.000 0.934 26 E HN 0.714 nan 8.360 nan 0.000 0.459 27 G N 2.949 111.776 108.800 0.045 0.000 2.217 27 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.246 27 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.246 27 G C 0.279 175.211 174.900 0.053 0.000 0.990 27 G CA 0.208 45.334 45.100 0.044 0.000 0.627 27 G HN 1.147 nan 8.290 nan 0.000 0.522 28 S N 0.685 116.424 115.700 0.065 0.000 3.477 28 S HA -0.104 4.358 4.470 -0.015 0.000 0.426 28 S C -1.648 172.982 174.600 0.050 0.000 0.874 28 S CA 0.931 59.154 58.200 0.038 0.000 1.341 28 S CB -0.491 62.714 63.200 0.009 0.000 0.917 28 S HN 0.967 nan 8.310 nan 0.000 0.607 29 P HA 0.247 nan 4.420 nan 0.000 0.279 29 P C 0.349 177.726 177.300 0.129 0.000 1.239 29 P CA -0.450 62.713 63.100 0.105 0.000 0.789 29 P CB 0.537 32.317 31.700 0.132 0.000 0.933 30 N N 0.319 119.079 118.700 0.099 0.000 2.354 30 N HA -0.033 4.698 4.740 -0.015 0.000 0.179 30 N C 0.444 176.080 175.510 0.209 0.000 1.021 30 N CA 0.586 53.701 53.050 0.109 0.000 0.887 30 N CB 0.016 38.541 38.487 0.063 0.000 0.974 30 N HN 0.529 nan 8.380 nan 0.000 0.437 31 S N -0.539 115.227 115.700 0.110 0.000 2.579 31 S HA 0.592 5.053 4.470 -0.015 0.000 0.272 31 S C -1.295 173.149 174.600 -0.261 0.000 1.141 31 S CA -1.117 57.045 58.200 -0.064 0.000 0.843 31 S CB 1.561 64.724 63.200 -0.061 0.000 1.122 31 S HN -0.033 nan 8.310 nan 0.000 0.468 32 L N 1.207 122.164 121.223 -0.444 0.000 2.333 32 L HA 0.799 5.130 4.340 -0.015 0.000 0.269 32 L C -1.422 175.175 176.870 -0.455 0.000 1.010 32 L CA -1.075 53.480 54.840 -0.476 0.000 0.818 32 L CB 1.718 43.484 42.059 -0.488 0.000 1.306 32 L HN 0.651 nan 8.230 nan 0.000 0.430 33 L N 2.405 123.222 121.223 -0.678 0.000 2.482 33 L HA 0.572 4.903 4.340 -0.015 0.000 0.269 33 L C -1.624 174.820 176.870 -0.711 0.000 0.967 33 L CA 0.059 54.565 54.840 -0.556 0.000 0.851 33 L CB 1.540 43.286 42.059 -0.522 0.000 1.242 33 L HN 0.248 nan 8.230 nan 0.000 0.404 34 F N 4.775 124.627 119.950 -0.162 0.000 2.467 34 F HA 0.724 5.242 4.527 -0.015 0.000 0.336 34 F C -0.158 175.530 175.800 -0.188 0.000 1.123 34 F CA -0.944 56.997 58.000 -0.099 0.000 0.964 34 F CB 2.079 41.092 39.000 0.022 0.000 1.136 34 F HN 0.079 nan 8.300 nan 0.000 0.447 35 V N 5.057 124.925 119.914 -0.077 0.000 2.443 35 V HA 0.386 4.497 4.120 -0.015 0.000 0.293 35 V C -1.112 174.818 176.094 -0.273 0.000 1.021 35 V CA -0.659 61.512 62.300 -0.215 0.000 0.848 35 V CB 1.838 33.383 31.823 -0.463 0.000 0.998 35 V HN 0.486 nan 8.190 nan 0.000 0.424 36 L N 5.315 126.304 121.223 -0.390 0.000 2.295 36 L HA 0.782 5.113 4.340 -0.015 0.000 0.281 36 L C 0.772 177.285 176.870 -0.595 0.000 1.018 36 L CA 0.385 54.725 54.840 -0.833 0.000 0.841 36 L CB 0.706 42.353 42.059 -0.686 0.000 1.218 36 L HN 0.671 nan 8.230 nan 0.000 0.424 37 G N 3.605 112.074 108.800 -0.552 0.000 2.792 37 G HA2 0.099 4.050 3.960 -0.015 0.000 0.147 37 G HA3 0.099 4.050 3.960 -0.015 0.000 0.147 37 G C -0.108 174.762 174.900 -0.049 0.000 1.838 37 G CA 0.309 45.397 45.100 -0.019 0.000 0.980 37 G HN 0.701 nan 8.290 nan 0.000 0.436 38 S N -0.364 115.390 115.700 0.090 0.000 2.610 38 S HA 0.505 4.966 4.470 -0.015 0.000 0.273 38 S C 0.269 174.940 174.600 0.119 0.000 1.274 38 S CA -0.172 58.068 58.200 0.066 0.000 1.023 38 S CB 1.520 64.764 63.200 0.074 0.000 0.962 38 S HN 0.956 nan 8.310 nan 0.000 0.523 39 S N 1.266 117.001 115.700 0.059 0.000 2.592 39 S HA 0.391 4.852 4.470 -0.015 0.000 0.271 39 S C -0.361 174.277 174.600 0.064 0.000 1.326 39 S CA -0.791 57.454 58.200 0.074 0.000 1.024 39 S CB 0.190 63.403 63.200 0.021 0.000 0.921 39 S HN 0.749 nan 8.310 nan 0.000 0.527 40 N N 0.454 119.183 118.700 0.048 0.000 2.549 40 N HA 0.428 5.159 4.740 -0.015 0.000 0.281 40 N C 0.421 175.906 175.510 -0.040 0.000 1.084 40 N CA -0.290 52.764 53.050 0.006 0.000 0.862 40 N CB 1.489 39.977 38.487 0.002 0.000 1.333 40 N HN 0.711 nan 8.380 nan 0.000 0.523 41 A N 3.045 125.840 122.820 -0.042 0.000 2.019 41 A HA -0.081 4.230 4.320 -0.015 0.000 0.219 41 A C 1.465 178.997 177.584 -0.087 0.000 1.164 41 A CA 1.294 53.291 52.037 -0.067 0.000 0.644 41 A CB -0.155 18.822 19.000 -0.039 0.000 0.805 41 A HN 0.780 nan 8.150 nan 0.000 0.449 42 E N -0.898 119.266 120.200 -0.061 0.000 2.482 42 E HA -0.008 4.333 4.350 -0.015 0.000 0.196 42 E C 0.515 177.073 176.600 -0.070 0.000 1.047 42 E CA 0.260 56.629 56.400 -0.053 0.000 0.869 42 E CB -0.024 29.660 29.700 -0.027 0.000 0.836 42 E HN 0.699 nan 8.360 nan 0.000 0.520 43 N N 0.196 118.833 118.700 -0.105 0.000 2.664 43 N HA 0.092 4.823 4.740 -0.015 0.000 0.287 43 N C -2.271 173.125 175.510 -0.191 0.000 1.869 43 N CA -0.981 51.997 53.050 -0.121 0.000 0.832 43 N CB 0.749 39.181 38.487 -0.091 0.000 1.293 43 N HN -0.080 nan 8.380 nan 0.000 0.498 44 P HA 0.031 nan 4.420 nan 0.000 0.249 44 P C -0.216 176.837 177.300 -0.411 0.000 1.229 44 P CA 0.549 63.375 63.100 -0.456 0.000 0.788 44 P CB -0.159 31.146 31.700 -0.658 0.000 1.072 45 Y N -0.210 120.101 120.300 0.018 0.000 2.720 45 Y HA 0.275 4.816 4.550 -0.015 0.000 0.277 45 Y C 1.086 177.005 175.900 0.032 0.000 1.144 45 Y CA -0.835 57.277 58.100 0.020 0.000 1.221 45 Y CB 0.132 38.625 38.460 0.055 0.000 1.163 45 Y HN -0.079 nan 8.280 nan 0.000 0.537 46 Q N 0.968 120.835 119.800 0.112 0.000 2.373 46 Q HA 0.042 4.373 4.340 -0.015 0.000 0.255 46 Q C 0.933 177.040 176.000 0.179 0.000 0.980 46 Q CA -0.266 55.599 55.803 0.103 0.000 0.882 46 Q CB 1.087 29.814 28.738 -0.018 0.000 1.249 46 Q HN 0.249 nan 8.270 nan 0.000 0.438 47 K N 1.126 121.664 120.400 0.230 0.000 2.103 47 K HA -0.119 4.192 4.320 -0.015 0.000 0.207 47 K C 1.851 178.655 176.600 0.340 0.000 1.048 47 K CA 1.506 57.997 56.287 0.341 0.000 0.930 47 K CB -0.284 32.438 32.500 0.369 0.000 0.716 47 K HN 0.617 nan 8.250 nan 0.000 0.444 48 T N 0.832 115.585 114.554 0.332 0.000 2.821 48 T HA -0.085 4.256 4.350 -0.015 0.000 0.267 48 T C 1.870 176.556 174.700 -0.023 0.000 1.046 48 T CA 1.635 63.880 62.100 0.243 0.000 1.139 48 T CB -0.144 68.897 68.868 0.289 0.000 0.871 48 T HN 0.279 nan 8.240 nan 0.000 0.454 49 T N 2.327 116.905 114.554 0.040 0.000 2.812 49 T HA 0.029 4.370 4.350 -0.015 0.000 0.264 49 T C 1.953 176.621 174.700 -0.054 0.000 1.042 49 T CA 0.577 62.642 62.100 -0.059 0.000 1.140 49 T CB -0.204 68.689 68.868 0.041 0.000 0.870 49 T HN 0.205 nan 8.240 nan 0.000 0.445 50 I N 1.282 121.816 120.570 -0.059 0.000 2.208 50 I HA -0.121 4.040 4.170 -0.015 0.000 0.245 50 I C 2.371 178.279 176.117 -0.349 0.000 1.097 50 I CA 1.126 62.258 61.300 -0.280 0.000 1.363 50 I CB -1.352 36.400 38.000 -0.414 0.000 1.051 50 I HN 0.233 nan 8.210 nan 0.000 0.413 51 L N 0.688 121.844 121.223 -0.111 0.000 1.989 51 L HA -0.261 4.070 4.340 -0.015 0.000 0.211 51 L C 2.655 179.613 176.870 0.146 0.000 1.071 51 L CA 2.029 56.913 54.840 0.073 0.000 0.749 51 L CB -0.851 41.158 42.059 -0.084 0.000 0.890 51 L HN 0.192 nan 8.230 nan 0.000 0.431 52 H N -0.166 118.855 119.070 -0.082 0.000 2.319 52 H HA -0.130 4.417 4.556 -0.015 0.000 0.297 52 H C 2.191 177.468 175.328 -0.086 0.000 1.097 52 H CA 1.757 57.752 56.048 -0.087 0.000 1.285 52 H CB -0.529 29.193 29.762 -0.065 0.000 1.368 52 H HN 0.399 nan 8.280 nan 0.000 0.495 53 N N -0.528 118.187 118.700 0.025 0.000 2.120 53 N HA -0.154 4.577 4.740 -0.015 0.000 0.188 53 N C 1.807 177.273 175.510 -0.074 0.000 1.024 53 N CA 0.967 53.957 53.050 -0.099 0.000 0.852 53 N CB -0.632 37.735 38.487 -0.199 0.000 1.003 53 N HN 0.413 nan 8.380 nan 0.000 0.424 54 W N 1.805 122.949 121.300 -0.261 0.000 2.355 54 W HA 0.043 4.693 4.660 -0.017 0.000 0.309 54 W C 1.916 178.419 176.519 -0.027 0.000 1.206 54 W CA 0.916 58.163 57.345 -0.163 0.000 1.284 54 W CB -0.515 28.822 29.460 -0.206 0.000 1.145 54 W HN -0.022 nan 8.180 nan 0.000 0.502 55 L N -0.366 120.873 121.223 0.028 0.000 2.027 55 L HA -0.154 4.177 4.340 -0.015 0.000 0.206 55 L C 2.039 178.934 176.870 0.043 0.000 1.074 55 L CA 1.260 56.095 54.840 -0.009 0.000 0.745 55 L CB -0.679 41.462 42.059 0.137 0.000 0.898 55 L HN 0.024 nan 8.230 nan 0.000 0.433 56 L N -1.884 119.294 121.223 -0.075 0.000 2.878 56 L HA 0.141 4.472 4.340 -0.015 0.000 0.253 56 L C 1.345 178.095 176.870 -0.201 0.000 1.135 56 L CA 0.558 55.297 54.840 -0.168 0.000 0.943 56 L CB 0.467 42.338 42.059 -0.314 0.000 1.307 56 L HN 0.361 nan 8.230 nan 0.000 0.545 57 S N -1.306 114.248 115.700 -0.243 0.000 3.270 57 S HA -0.276 4.185 4.470 -0.015 0.000 0.293 57 S C -0.221 174.000 174.600 -0.632 0.000 1.278 57 S CA 1.181 59.120 58.200 -0.435 0.000 1.038 57 S CB -2.452 60.441 63.200 -0.511 0.000 1.218 57 S HN 0.458 nan 8.310 nan 0.000 0.659 58 Y N 0.713 120.970 120.300 -0.072 0.000 2.553 58 Y HA 0.705 5.244 4.550 -0.017 0.000 0.347 58 Y C 0.049 176.028 175.900 0.133 0.000 1.019 58 Y CA -1.114 57.005 58.100 0.032 0.000 1.032 58 Y CB 1.177 39.731 38.460 0.156 0.000 1.284 58 Y HN 0.349 nan 8.280 nan 0.000 0.466 59 E N 1.882 122.286 120.200 0.339 0.000 2.200 59 E HA 0.380 4.721 4.350 -0.015 0.000 0.283 59 E C -1.737 175.174 176.600 0.517 0.000 1.015 59 E CA -0.408 56.192 56.400 0.332 0.000 0.819 59 E CB 0.521 30.295 29.700 0.122 0.000 1.081 59 E HN 0.412 nan 8.360 nan 0.000 0.397 60 F N 6.468 126.605 119.950 0.311 0.000 2.308 60 F HA 0.362 4.879 4.527 -0.016 0.000 0.370 60 F C -2.119 173.692 175.800 0.018 0.000 1.100 60 F CA -2.789 55.282 58.000 0.119 0.000 1.108 60 F CB 1.092 40.105 39.000 0.023 0.000 1.293 60 F HN 0.350 nan 8.300 nan 0.000 0.478 61 P HA 0.276 nan 4.420 nan 0.000 0.274 61 P C -0.310 176.816 177.300 -0.291 0.000 1.237 61 P CA -0.085 62.925 63.100 -0.151 0.000 0.793 61 P CB 0.855 32.484 31.700 -0.118 0.000 0.977 62 A N -0.231 122.278 122.820 -0.519 0.000 2.667 62 A HA -0.105 4.206 4.320 -0.015 0.000 0.298 62 A C 0.058 176.864 177.584 -1.296 0.000 1.483 62 A CA 1.073 52.444 52.037 -1.109 0.000 0.738 62 A CB -2.636 16.096 19.000 -0.446 0.000 1.067 62 A HN 0.467 nan 8.150 nan 0.000 0.451 63 T N -0.107 113.826 114.554 -1.036 0.000 3.032 63 T HA 0.593 4.935 4.350 -0.015 0.000 0.312 63 T C -0.530 174.065 174.700 -0.176 0.000 1.078 63 T CA -0.101 61.776 62.100 -0.372 0.000 1.028 63 T CB 1.623 70.490 68.868 -0.002 0.000 1.091 63 T HN 1.107 nan 8.240 nan 0.000 0.457 64 L N 4.473 125.713 121.223 0.028 0.000 2.329 64 L HA 0.774 5.105 4.340 -0.015 0.000 0.279 64 L C -1.442 175.417 176.870 -0.019 0.000 1.014 64 L CA -0.913 53.932 54.840 0.007 0.000 0.814 64 L CB 0.858 42.931 42.059 0.025 0.000 1.257 64 L HN 0.655 nan 8.230 nan 0.000 0.424 65 I N 4.913 125.484 120.570 0.002 0.000 2.447 65 I HA 0.588 4.749 4.170 -0.015 0.000 0.287 65 I C -0.425 175.708 176.117 0.026 0.000 1.023 65 I CA -0.513 60.797 61.300 0.017 0.000 1.083 65 I CB 1.962 40.013 38.000 0.085 0.000 1.245 65 I HN 0.692 nan 8.210 nan 0.000 0.434 66 A N 7.007 129.782 122.820 -0.075 0.000 2.343 66 A HA 0.838 5.149 4.320 -0.015 0.000 0.316 66 A C -1.194 176.342 177.584 -0.080 0.000 1.104 66 A CA -0.454 51.523 52.037 -0.101 0.000 0.768 66 A CB 1.142 20.051 19.000 -0.152 0.000 1.213 66 A HN 0.574 nan 8.150 nan 0.000 0.456 67 L N 3.080 124.253 121.223 -0.083 0.000 2.280 67 L HA 0.573 4.904 4.340 -0.015 0.000 0.287 67 L C 0.194 177.032 176.870 -0.054 0.000 1.023 67 L CA -0.125 54.673 54.840 -0.069 0.000 0.819 67 L CB 1.499 43.462 42.059 -0.161 0.000 1.212 67 L HN 0.674 nan 8.230 nan 0.000 0.420 68 V N 1.820 121.780 119.914 0.078 0.000 3.113 68 V HA 0.772 4.884 4.120 -0.015 0.000 0.316 68 V C -2.582 173.688 176.094 0.293 0.000 1.125 68 V CA -2.865 59.519 62.300 0.141 0.000 1.026 68 V CB 1.659 33.531 31.823 0.082 0.000 1.080 68 V HN 0.489 nan 8.190 nan 0.000 0.444 69 P HA 0.273 nan 4.420 nan 0.000 0.258 69 P C 0.899 178.356 177.300 0.262 0.000 1.187 69 P CA 1.952 65.235 63.100 0.305 0.000 0.767 69 P CB 0.283 32.081 31.700 0.162 0.000 0.770 70 G N 2.324 111.300 108.800 0.294 0.000 2.179 70 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.260 70 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.260 70 G C 0.060 174.944 174.900 -0.026 0.000 0.977 70 G CA -0.071 45.059 45.100 0.051 0.000 0.641 70 G HN 0.558 nan 8.290 nan 0.000 0.533 71 K N -0.368 120.035 120.400 0.004 0.000 2.535 71 K HA 0.544 4.855 4.320 -0.015 0.000 0.251 71 K C -0.932 175.617 176.600 -0.085 0.000 0.942 71 K CA -0.755 55.500 56.287 -0.054 0.000 0.798 71 K CB 3.055 35.551 32.500 -0.007 0.000 1.267 71 K HN 0.048 nan 8.250 nan 0.000 0.434 72 V N 4.565 124.366 119.914 -0.189 0.000 2.370 72 V HA 0.426 4.537 4.120 -0.015 0.000 0.283 72 V C -0.464 175.485 176.094 -0.241 0.000 1.023 72 V CA -0.800 61.379 62.300 -0.202 0.000 0.857 72 V CB 1.151 32.805 31.823 -0.281 0.000 0.985 72 V HN 0.548 nan 8.190 nan 0.000 0.443 73 I N 6.179 126.581 120.570 -0.279 0.000 2.378 73 I HA 0.487 4.648 4.170 -0.015 0.000 0.291 73 I C -0.226 175.674 176.117 -0.361 0.000 0.992 73 I CA -0.017 60.995 61.300 -0.481 0.000 1.154 73 I CB 1.622 39.157 38.000 -0.775 0.000 1.315 73 I HN 0.395 nan 8.210 nan 0.000 0.448 74 I N 6.994 127.371 120.570 -0.322 0.000 2.382 74 I HA 0.418 4.579 4.170 -0.015 0.000 0.286 74 I C -0.537 175.523 176.117 -0.096 0.000 1.002 74 I CA -0.479 60.723 61.300 -0.163 0.000 1.135 74 I CB 1.193 39.137 38.000 -0.094 0.000 1.288 74 I HN 0.356 nan 8.210 nan 0.000 0.448 75 I N 5.781 126.340 120.570 -0.018 0.000 2.304 75 I HA 0.402 4.563 4.170 -0.015 0.000 0.291 75 I C 0.244 176.436 176.117 0.125 0.000 1.018 75 I CA 0.159 61.536 61.300 0.129 0.000 1.260 75 I CB 1.512 39.652 38.000 0.234 0.000 1.390 75 I HN 0.572 nan 8.210 nan 0.000 0.475 76 T N 3.219 117.839 114.554 0.111 0.000 2.711 76 T HA 0.301 4.642 4.350 -0.015 0.000 0.302 76 T C -0.496 174.232 174.700 0.046 0.000 1.373 76 T CA -0.471 61.664 62.100 0.058 0.000 1.000 76 T CB 1.449 70.362 68.868 0.074 0.000 1.483 76 T HN 0.644 nan 8.240 nan 0.000 0.499 77 S N 0.908 116.608 115.700 -0.001 0.000 2.589 77 S HA 0.281 4.743 4.470 -0.015 0.000 0.265 77 S C 1.481 176.064 174.600 -0.027 0.000 1.342 77 S CA 0.286 58.474 58.200 -0.020 0.000 1.005 77 S CB 0.733 63.897 63.200 -0.061 0.000 0.909 77 S HN 0.673 nan 8.310 nan 0.000 0.555 78 S N 1.858 117.536 115.700 -0.037 0.000 2.359 78 S HA -0.135 4.326 4.470 -0.015 0.000 0.224 78 S C 2.316 176.851 174.600 -0.107 0.000 1.035 78 S CA 1.268 59.436 58.200 -0.053 0.000 1.018 78 S CB -1.251 61.919 63.200 -0.051 0.000 0.876 78 S HN 0.954 nan 8.310 nan 0.000 0.448 79 A N 1.906 124.643 122.820 -0.139 0.000 1.892 79 A HA -0.192 4.119 4.320 -0.015 0.000 0.218 79 A C 2.089 179.446 177.584 -0.378 0.000 1.188 79 A CA 1.765 53.654 52.037 -0.248 0.000 0.631 79 A CB -0.509 18.373 19.000 -0.197 0.000 0.822 79 A HN 0.486 nan 8.150 nan 0.000 0.447 80 K N -0.545 119.733 120.400 -0.203 0.000 2.155 80 K HA 0.060 4.371 4.320 -0.015 0.000 0.203 80 K C 2.226 178.860 176.600 0.057 0.000 1.052 80 K CA 0.853 57.103 56.287 -0.063 0.000 0.948 80 K CB -0.263 32.202 32.500 -0.059 0.000 0.728 80 K HN 0.446 nan 8.250 nan 0.000 0.448 81 A N 1.683 124.499 122.820 -0.007 0.000 1.972 81 A HA -0.188 4.123 4.320 -0.015 0.000 0.219 81 A C 1.847 179.414 177.584 -0.028 0.000 1.169 81 A CA 1.518 53.560 52.037 0.009 0.000 0.635 81 A CB -0.200 18.804 19.000 0.007 0.000 0.810 81 A HN 0.123 nan 8.150 nan 0.000 0.446 82 K N -0.848 119.485 120.400 -0.111 0.000 2.097 82 K HA -0.086 4.225 4.320 -0.015 0.000 0.205 82 K C 1.879 178.450 176.600 -0.049 0.000 1.050 82 K CA 1.308 57.522 56.287 -0.122 0.000 0.938 82 K CB -0.256 32.130 32.500 -0.190 0.000 0.718 82 K HN 0.568 nan 8.250 nan 0.000 0.442 83 H N 0.037 119.140 119.070 0.054 0.000 2.421 83 H HA -0.029 4.519 4.556 -0.014 0.000 0.298 83 H C 1.615 177.082 175.328 0.232 0.000 1.087 83 H CA 1.080 57.205 56.048 0.128 0.000 1.330 83 H CB 0.030 29.882 29.762 0.149 0.000 1.388 83 H HN 0.139 nan 8.280 nan 0.000 0.526 84 L N 0.161 121.524 121.223 0.233 0.000 2.585 84 L HA 0.022 4.353 4.340 -0.015 0.000 0.226 84 L C 2.421 179.156 176.870 -0.226 0.000 1.113 84 L CA 0.027 54.900 54.840 0.055 0.000 0.876 84 L CB 0.013 42.070 42.059 -0.004 0.000 1.072 84 L HN 0.074 nan 8.230 nan 0.000 0.468 85 Q N 1.108 120.830 119.800 -0.129 0.000 2.152 85 Q HA -0.206 4.125 4.340 -0.015 0.000 0.206 85 Q C 1.855 177.706 176.000 -0.249 0.000 0.985 85 Q CA 1.401 57.117 55.803 -0.146 0.000 0.863 85 Q CB 0.141 28.836 28.738 -0.071 0.000 0.904 85 Q HN 0.339 nan 8.270 nan 0.000 0.422 86 K N -0.145 120.022 120.400 -0.389 0.000 2.280 86 K HA -0.074 4.237 4.320 -0.015 0.000 0.202 86 K C 1.870 178.127 176.600 -0.572 0.000 1.047 86 K CA 0.923 56.955 56.287 -0.424 0.000 0.942 86 K CB -0.373 31.933 32.500 -0.322 0.000 0.739 86 K HN 0.212 nan 8.250 nan 0.000 0.457 87 A N 1.532 123.823 122.820 -0.883 0.000 1.902 87 A HA -0.125 4.186 4.320 -0.015 0.000 0.217 87 A C 2.267 179.884 177.584 0.055 0.000 1.181 87 A CA 1.096 52.890 52.037 -0.404 0.000 0.623 87 A CB -0.531 18.283 19.000 -0.309 0.000 0.818 87 A HN 0.188 nan 8.150 nan 0.000 0.443 88 I N -0.018 120.541 120.570 -0.018 0.000 2.118 88 I HA -0.325 3.836 4.170 -0.015 0.000 0.241 88 I C 2.084 178.265 176.117 0.107 0.000 1.070 88 I CA 1.852 63.195 61.300 0.071 0.000 1.327 88 I CB -0.527 37.476 38.000 0.006 0.000 1.034 88 I HN 0.318 nan 8.210 nan 0.000 0.405 89 D N 0.489 120.902 120.400 0.023 0.000 2.182 89 D HA -0.175 4.456 4.640 -0.015 0.000 0.201 89 D C 2.057 178.365 176.300 0.012 0.000 0.986 89 D CA 1.286 55.294 54.000 0.013 0.000 0.847 89 D CB -0.048 40.739 40.800 -0.021 0.000 0.942 89 D HN 0.171 nan 8.370 nan 0.000 0.467 90 L N -0.370 120.848 121.223 -0.008 0.000 2.275 90 L HA -0.070 4.261 4.340 -0.015 0.000 0.215 90 L C 1.544 178.262 176.870 -0.254 0.000 1.119 90 L CA 1.098 55.860 54.840 -0.130 0.000 0.790 90 L CB -0.347 41.608 42.059 -0.175 0.000 0.919 90 L HN -0.044 nan 8.230 nan 0.000 0.443 91 F N -1.532 118.407 119.950 -0.018 0.000 2.727 91 F HA 0.109 4.627 4.527 -0.015 0.000 0.302 91 F C 1.905 177.689 175.800 -0.026 0.000 1.097 91 F CA 0.082 58.066 58.000 -0.027 0.000 1.330 91 F CB -0.175 38.807 39.000 -0.030 0.000 1.084 91 F HN -0.135 nan 8.300 nan 0.000 0.578 92 K N 0.975 121.440 120.400 0.107 0.000 2.525 92 K HA -0.025 4.286 4.320 -0.015 0.000 0.192 92 K C -0.193 176.426 176.600 0.033 0.000 1.029 92 K CA 0.391 56.718 56.287 0.066 0.000 1.029 92 K CB -0.622 31.904 32.500 0.044 0.000 0.814 92 K HN 0.451 nan 8.250 nan 0.000 0.503 93 D N -1.183 119.226 120.400 0.014 0.000 2.228 93 D HA 0.182 4.813 4.640 -0.015 0.000 0.247 93 D C -2.502 173.797 176.300 -0.002 0.000 0.995 93 D CA -2.146 51.852 54.000 -0.004 0.000 0.903 93 D CB 1.846 42.630 40.800 -0.026 0.000 1.205 93 D HN -0.319 nan 8.370 nan 0.000 0.459 94 P HA 0.108 nan 4.420 nan 0.000 0.253 94 P C -0.450 176.849 177.300 -0.003 0.000 1.459 94 P CA 0.142 63.244 63.100 0.003 0.000 0.908 94 P CB 0.216 31.919 31.700 0.005 0.000 1.470 95 E N 0.084 120.275 120.200 -0.014 0.000 2.336 95 E HA 0.134 4.475 4.350 -0.015 0.000 0.214 95 E C -0.226 176.361 176.600 -0.022 0.000 1.144 95 E CA 0.108 56.497 56.400 -0.018 0.000 1.294 95 E CB 0.158 29.840 29.700 -0.029 0.000 1.263 95 E HN 0.199 nan 8.360 nan 0.000 0.439 96 S N -0.567 115.130 115.700 -0.006 0.000 2.672 96 S HA 0.363 4.824 4.470 -0.015 0.000 0.291 96 S C 0.184 174.786 174.600 0.004 0.000 1.145 96 S CA -0.926 57.278 58.200 0.007 0.000 1.013 96 S CB 2.114 65.341 63.200 0.046 0.000 1.017 96 S HN -0.077 nan 8.310 nan 0.000 0.487 97 K N 2.010 122.396 120.400 -0.024 0.000 2.486 97 K HA 0.339 4.650 4.320 -0.015 0.000 0.194 97 K C -0.113 176.417 176.600 -0.116 0.000 1.033 97 K CA 0.655 56.913 56.287 -0.048 0.000 1.004 97 K CB -0.217 32.263 32.500 -0.035 0.000 0.798 97 K HN 0.807 nan 8.250 nan 0.000 0.495 98 I N 0.326 120.828 120.570 -0.113 0.000 2.545 98 I HA 0.226 4.387 4.170 -0.015 0.000 0.292 98 I C -0.240 175.853 176.117 -0.041 0.000 1.040 98 I CA -1.134 60.063 61.300 -0.172 0.000 1.068 98 I CB 2.073 39.872 38.000 -0.335 0.000 1.251 98 I HN -0.140 nan 8.210 nan 0.000 0.424 99 T N 3.939 118.435 114.554 -0.097 0.000 2.902 99 T HA 0.564 4.905 4.350 -0.015 0.000 0.283 99 T C -0.542 174.008 174.700 -0.250 0.000 1.009 99 T CA -0.782 61.268 62.100 -0.085 0.000 1.051 99 T CB 2.012 70.875 68.868 -0.009 0.000 0.999 99 T HN 0.484 nan 8.240 nan 0.000 0.474 100 L N 2.129 123.176 121.223 -0.293 0.000 2.295 100 L HA 0.565 4.896 4.340 -0.015 0.000 0.285 100 L C -0.527 176.268 176.870 -0.126 0.000 1.035 100 L CA -0.425 54.210 54.840 -0.342 0.000 0.806 100 L CB 1.278 43.046 42.059 -0.484 0.000 1.214 100 L HN 0.912 nan 8.230 nan 0.000 0.426 101 E N 4.622 124.752 120.200 -0.117 0.000 2.210 101 E HA 0.402 4.743 4.350 -0.015 0.000 0.266 101 E C -1.405 175.171 176.600 -0.039 0.000 0.883 101 E CA -0.895 55.502 56.400 -0.005 0.000 0.761 101 E CB 2.647 32.416 29.700 0.115 0.000 1.156 101 E HN 0.309 nan 8.360 nan 0.000 0.412 102 L N 3.231 124.518 121.223 0.106 0.000 2.280 102 L HA 0.355 4.686 4.340 -0.015 0.000 0.287 102 L C -1.255 175.818 176.870 0.338 0.000 1.023 102 L CA -0.672 54.237 54.840 0.115 0.000 0.819 102 L CB 0.276 42.372 42.059 0.061 0.000 1.212 102 L HN 0.527 nan 8.230 nan 0.000 0.420 103 W N 3.900 125.202 121.300 0.004 0.000 2.278 103 W HA 0.492 5.143 4.660 -0.015 0.000 0.317 103 W C 0.054 176.572 176.519 -0.003 0.000 1.030 103 W CA -1.033 56.315 57.345 0.004 0.000 1.334 103 W CB 0.377 29.847 29.460 0.017 0.000 1.215 103 W HN 0.473 nan 8.180 nan 0.000 0.405 104 Q N 2.974 122.874 119.800 0.167 0.000 2.288 104 Q HA 0.354 4.685 4.340 -0.015 0.000 0.258 104 Q C 0.480 176.512 176.000 0.054 0.000 0.957 104 Q CA -0.467 55.387 55.803 0.085 0.000 0.919 104 Q CB 1.519 30.281 28.738 0.040 0.000 1.185 104 Q HN 0.278 nan 8.270 nan 0.000 0.408 105 R N 1.937 122.468 120.500 0.051 0.000 2.594 105 R HA 0.169 4.500 4.340 -0.015 0.000 0.272 105 R C -0.053 176.254 176.300 0.010 0.000 1.074 105 R CA -0.131 55.985 56.100 0.027 0.000 1.105 105 R CB 0.414 30.747 30.300 0.055 0.000 1.008 105 R HN 0.440 nan 8.270 nan 0.000 0.472 106 N N 1.276 119.976 118.700 -0.000 0.000 2.540 106 N HA 0.119 4.850 4.740 -0.015 0.000 0.275 106 N C -0.630 174.883 175.510 0.004 0.000 1.053 106 N CA -0.392 52.656 53.050 -0.002 0.000 0.876 106 N CB 1.055 39.535 38.487 -0.011 0.000 1.284 106 N HN 0.395 nan 8.380 nan 0.000 0.518 107 N N 1.671 120.379 118.700 0.013 0.000 2.459 107 N HA 0.007 4.738 4.740 -0.015 0.000 0.181 107 N C 0.898 176.419 175.510 0.017 0.000 1.046 107 N CA 0.643 53.707 53.050 0.024 0.000 0.904 107 N CB 0.277 38.783 38.487 0.032 0.000 0.964 107 N HN 0.488 nan 8.380 nan 0.000 0.444 108 K N 0.566 120.971 120.400 0.008 0.000 2.487 108 K HA 0.067 4.378 4.320 -0.015 0.000 0.192 108 K C -0.311 176.291 176.600 0.004 0.000 1.027 108 K CA 0.523 56.813 56.287 0.006 0.000 1.054 108 K CB 0.412 32.913 32.500 0.002 0.000 0.824 108 K HN 0.144 nan 8.250 nan 0.000 0.510 109 E N 0.431 120.632 120.200 0.001 0.000 3.303 109 E HA 0.155 4.496 4.350 -0.015 0.000 0.215 109 E C -2.214 174.384 176.600 -0.003 0.000 1.181 109 E CA -1.941 54.457 56.400 -0.003 0.000 0.998 109 E CB 1.434 31.127 29.700 -0.012 0.000 1.312 109 E HN -0.069 nan 8.360 nan 0.000 0.412 110 P HA -0.174 nan 4.420 nan 0.000 0.218 110 P C 1.312 178.616 177.300 0.007 0.000 1.148 110 P CA 1.077 64.185 63.100 0.013 0.000 0.822 110 P CB 0.609 32.323 31.700 0.024 0.000 0.784 111 E N -0.508 119.695 120.200 0.004 0.000 2.158 111 E HA -0.122 4.219 4.350 -0.015 0.000 0.191 111 E C 1.731 178.325 176.600 -0.010 0.000 0.982 111 E CA 0.465 56.867 56.400 0.004 0.000 0.823 111 E CB -1.141 28.561 29.700 0.004 0.000 0.766 111 E HN 0.024 nan 8.360 nan 0.000 0.468 112 L N 0.943 122.153 121.223 -0.022 0.000 2.012 112 L HA -0.158 4.173 4.340 -0.015 0.000 0.210 112 L C 1.454 178.288 176.870 -0.060 0.000 1.073 112 L CA 2.127 56.943 54.840 -0.041 0.000 0.748 112 L CB -1.006 41.028 42.059 -0.041 0.000 0.891 112 L HN 0.152 nan 8.230 nan 0.000 0.431 113 N N -0.578 118.081 118.700 -0.069 0.000 2.166 113 N HA -0.225 4.506 4.740 -0.015 0.000 0.186 113 N C 1.809 177.183 175.510 -0.226 0.000 1.019 113 N CA 1.198 54.156 53.050 -0.153 0.000 0.856 113 N CB -0.163 38.255 38.487 -0.116 0.000 0.993 113 N HN 0.442 nan 8.380 nan 0.000 0.426 114 K N 1.871 122.235 120.400 -0.059 0.000 2.103 114 K HA -0.155 4.156 4.320 -0.015 0.000 0.204 114 K C 1.986 178.644 176.600 0.097 0.000 1.052 114 K CA 1.062 57.389 56.287 0.066 0.000 0.945 114 K CB 0.069 32.625 32.500 0.094 0.000 0.722 114 K HN -0.102 nan 8.250 nan 0.000 0.443 115 K N 1.258 121.679 120.400 0.036 0.000 2.032 115 K HA -0.119 4.193 4.320 -0.015 0.000 0.209 115 K C 2.033 178.677 176.600 0.075 0.000 1.048 115 K CA 1.389 57.701 56.287 0.041 0.000 0.927 115 K CB -0.275 32.215 32.500 -0.018 0.000 0.712 115 K HN 0.160 nan 8.250 nan 0.000 0.441 116 L N -0.390 120.847 121.223 0.023 0.000 2.013 116 L HA -0.204 4.127 4.340 -0.015 0.000 0.212 116 L C 2.377 179.493 176.870 0.410 0.000 1.073 116 L CA 1.733 56.660 54.840 0.144 0.000 0.753 116 L CB -0.575 41.521 42.059 0.062 0.000 0.890 116 L HN 0.229 nan 8.230 nan 0.000 0.432 117 F N 0.199 120.351 119.950 0.337 0.000 2.102 117 F HA -0.251 4.266 4.527 -0.016 0.000 0.298 117 F C 2.511 178.546 175.800 0.392 0.000 1.105 117 F CA 0.622 58.880 58.000 0.430 0.000 1.239 117 F CB -0.274 38.981 39.000 0.425 0.000 0.991 117 F HN 0.177 nan 8.300 nan 0.000 0.474 118 D N 0.524 121.201 120.400 0.463 0.000 2.104 118 D HA -0.182 4.449 4.640 -0.015 0.000 0.194 118 D C 1.656 178.156 176.300 0.333 0.000 0.994 118 D CA 1.531 55.724 54.000 0.321 0.000 0.830 118 D CB -0.586 40.334 40.800 0.200 0.000 0.959 118 D HN 0.254 nan 8.370 nan 0.000 0.452 119 D N 0.166 120.770 120.400 0.340 0.000 2.117 119 D HA -0.103 4.528 4.640 -0.015 0.000 0.197 119 D C 2.154 178.781 176.300 0.544 0.000 0.987 119 D CA 0.277 54.492 54.000 0.357 0.000 0.829 119 D CB -0.425 40.474 40.800 0.165 0.000 0.961 119 D HN 0.031 nan 8.370 nan 0.000 0.460 120 V N 0.700 121.009 119.914 0.659 0.000 2.427 120 V HA -0.163 3.948 4.120 -0.015 0.000 0.248 120 V C 2.199 178.512 176.094 0.365 0.000 1.051 120 V CA 1.012 63.559 62.300 0.411 0.000 1.048 120 V CB -0.221 31.750 31.823 0.247 0.000 0.666 120 V HN 0.154 nan 8.190 nan 0.000 0.456 121 I N 0.199 121.047 120.570 0.464 0.000 2.394 121 I HA -0.182 3.979 4.170 -0.015 0.000 0.251 121 I C 2.607 178.978 176.117 0.423 0.000 1.136 121 I CA 1.334 62.938 61.300 0.506 0.000 1.425 121 I CB -0.571 37.755 38.000 0.544 0.000 1.079 121 I HN 0.355 nan 8.210 nan 0.000 0.425 122 A N 1.012 124.034 122.820 0.337 0.000 1.898 122 A HA -0.129 4.182 4.320 -0.015 0.000 0.216 122 A C 2.299 180.029 177.584 0.244 0.000 1.181 122 A CA 1.215 53.411 52.037 0.266 0.000 0.620 122 A CB -0.762 18.368 19.000 0.216 0.000 0.819 122 A HN 0.345 nan 8.150 nan 0.000 0.442 123 L N -0.606 120.767 121.223 0.250 0.000 2.012 123 L HA -0.229 4.102 4.340 -0.015 0.000 0.210 123 L C 2.535 179.503 176.870 0.162 0.000 1.073 123 L CA 1.548 56.507 54.840 0.198 0.000 0.748 123 L CB -0.609 41.564 42.059 0.189 0.000 0.891 123 L HN 0.384 nan 8.230 nan 0.000 0.431 124 I N -0.020 120.649 120.570 0.166 0.000 2.163 124 I HA -0.337 3.824 4.170 -0.015 0.000 0.243 124 I C 2.346 178.541 176.117 0.129 0.000 1.085 124 I CA 1.620 62.977 61.300 0.094 0.000 1.347 124 I CB -0.404 37.622 38.000 0.043 0.000 1.044 124 I HN 0.346 nan 8.210 nan 0.000 0.408 125 N N 0.476 119.357 118.700 0.302 0.000 2.149 125 N HA -0.182 4.550 4.740 -0.015 0.000 0.188 125 N C 1.869 177.521 175.510 0.235 0.000 1.019 125 N CA 1.786 55.082 53.050 0.409 0.000 0.857 125 N CB -0.031 38.713 38.487 0.429 0.000 0.997 125 N HN 0.164 nan 8.380 nan 0.000 0.426 126 S N -0.253 115.556 115.700 0.181 0.000 2.356 126 S HA -0.074 4.387 4.470 -0.015 0.000 0.223 126 S C 2.018 176.687 174.600 0.115 0.000 1.032 126 S CA 1.071 59.352 58.200 0.134 0.000 1.005 126 S CB -0.697 62.578 63.200 0.125 0.000 0.867 126 S HN 0.605 nan 8.310 nan 0.000 0.449 127 A N 0.858 123.745 122.820 0.111 0.000 1.997 127 A HA 0.302 4.613 4.320 -0.015 0.000 0.221 127 A C 1.242 178.876 177.584 0.084 0.000 1.172 127 A CA 1.695 53.787 52.037 0.092 0.000 0.645 127 A CB -0.844 18.207 19.000 0.086 0.000 0.813 127 A HN 0.882 nan 8.150 nan 0.000 0.454 128 G N -3.148 105.713 108.800 0.101 0.000 2.369 128 G HA2 0.286 4.237 3.960 -0.015 0.000 0.293 128 G HA3 0.286 4.237 3.960 -0.015 0.000 0.293 128 G C -0.148 174.836 174.900 0.140 0.000 1.301 128 G CA 0.029 45.191 45.100 0.103 0.000 0.913 128 G HN -0.077 nan 8.290 nan 0.000 0.540 129 K N -0.358 120.131 120.400 0.150 0.000 2.361 129 K HA 0.170 4.482 4.320 -0.015 0.000 0.196 129 K C 1.107 177.811 176.600 0.173 0.000 1.039 129 K CA 0.703 57.131 56.287 0.235 0.000 1.001 129 K CB 0.012 32.624 32.500 0.187 0.000 0.795 129 K HN 0.454 nan 8.250 nan 0.000 0.495 130 T N 2.081 116.688 114.554 0.089 0.000 2.749 130 T HA 0.309 4.650 4.350 -0.015 0.000 0.295 130 T C -0.192 174.515 174.700 0.011 0.000 0.936 130 T CA -0.354 61.783 62.100 0.061 0.000 1.060 130 T CB 1.385 70.288 68.868 0.058 0.000 0.904 130 T HN -0.269 nan 8.240 nan 0.000 0.500 131 V N 2.917 122.829 119.914 -0.002 0.000 2.448 131 V HA 0.685 4.796 4.120 -0.015 0.000 0.295 131 V C 0.691 176.779 176.094 -0.010 0.000 1.025 131 V CA -1.040 61.233 62.300 -0.044 0.000 0.859 131 V CB 1.847 33.645 31.823 -0.041 0.000 0.988 131 V HN 0.979 nan 8.190 nan 0.000 0.431 132 G N 5.001 113.758 108.800 -0.072 0.000 2.329 132 G HA2 0.722 4.673 3.960 -0.015 0.000 0.309 132 G HA3 0.722 4.673 3.960 -0.015 0.000 0.309 132 G C -0.848 173.931 174.900 -0.202 0.000 1.110 132 G CA -0.253 44.806 45.100 -0.068 0.000 0.923 132 G HN 0.595 nan 8.290 nan 0.000 0.430 133 I N 3.083 123.575 120.570 -0.130 0.000 2.619 133 I HA 0.289 4.450 4.170 -0.015 0.000 0.292 133 I C -2.428 173.648 176.117 -0.068 0.000 1.100 133 I CA -2.547 58.642 61.300 -0.185 0.000 1.043 133 I CB 3.705 41.648 38.000 -0.095 0.000 1.239 133 I HN 0.249 nan 8.210 nan 0.000 0.420 134 P HA 0.040 nan 4.420 nan 0.000 0.269 134 P C 0.193 177.532 177.300 0.065 0.000 1.252 134 P CA -0.059 63.080 63.100 0.066 0.000 0.780 134 P CB 0.351 32.156 31.700 0.176 0.000 0.829 135 E N 3.300 123.530 120.200 0.050 0.000 2.204 135 E HA -0.217 4.124 4.350 -0.015 0.000 0.194 135 E C 0.679 177.311 176.600 0.054 0.000 0.989 135 E CA 1.446 57.879 56.400 0.054 0.000 0.824 135 E CB -0.274 29.449 29.700 0.039 0.000 0.756 135 E HN 0.177 nan 8.360 nan 0.000 0.477 136 K N 0.860 121.289 120.400 0.049 0.000 2.426 136 K HA 0.105 4.416 4.320 -0.015 0.000 0.193 136 K C -0.344 176.266 176.600 0.016 0.000 1.028 136 K CA 0.239 56.546 56.287 0.033 0.000 1.047 136 K CB 0.102 32.620 32.500 0.030 0.000 0.821 136 K HN 0.137 nan 8.250 nan 0.000 0.513 137 D N 0.810 121.236 120.400 0.043 0.000 2.488 137 D HA 0.001 4.632 4.640 -0.015 0.000 0.238 137 D C -0.384 175.898 176.300 -0.031 0.000 1.138 137 D CA 0.621 54.626 54.000 0.009 0.000 0.873 137 D CB 0.869 41.782 40.800 0.188 0.000 1.183 137 D HN -0.087 nan 8.370 nan 0.000 0.458 138 S N 2.391 117.948 115.700 -0.239 0.000 2.423 138 S HA 0.306 4.767 4.470 -0.015 0.000 0.213 138 S C -1.696 172.733 174.600 -0.284 0.000 1.131 138 S CA -0.661 57.451 58.200 -0.147 0.000 1.155 138 S CB -0.412 62.727 63.200 -0.101 0.000 1.202 138 S HN 0.273 nan 8.310 nan 0.000 0.441 139 Y N 2.039 122.385 120.300 0.076 0.000 2.468 139 Y HA 0.686 5.226 4.550 -0.016 0.000 0.342 139 Y C 0.560 176.518 175.900 0.097 0.000 1.021 139 Y CA -0.761 57.384 58.100 0.075 0.000 1.079 139 Y CB 1.512 40.019 38.460 0.079 0.000 1.226 139 Y HN 0.463 nan 8.280 nan 0.000 0.460 140 Q N 0.483 120.432 119.800 0.248 0.000 2.823 140 Q HA 0.826 5.157 4.340 -0.015 0.000 0.230 140 Q C -0.002 176.112 176.000 0.190 0.000 1.026 140 Q CA -0.178 55.733 55.803 0.180 0.000 0.940 140 Q CB 1.648 30.457 28.738 0.117 0.000 1.382 140 Q HN 0.930 nan 8.270 nan 0.000 0.502 141 G N 0.098 108.989 108.800 0.152 0.000 2.631 141 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.504 141 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.504 141 G C 0.034 175.039 174.900 0.175 0.000 1.306 141 G CA 0.065 45.254 45.100 0.150 0.000 0.897 141 G HN 0.598 nan 8.290 nan 0.000 0.520 142 K N -0.708 119.797 120.400 0.175 0.000 2.062 142 K HA 0.070 4.381 4.320 -0.015 0.000 0.205 142 K C 2.286 179.032 176.600 0.244 0.000 1.051 142 K CA 2.074 58.468 56.287 0.178 0.000 0.941 142 K CB -0.213 32.376 32.500 0.147 0.000 0.719 142 K HN 0.532 nan 8.250 nan 0.000 0.440 143 F N 1.530 121.566 119.950 0.144 0.000 2.095 143 F HA -0.216 4.302 4.527 -0.014 0.000 0.298 143 F C 1.986 177.935 175.800 0.249 0.000 1.104 143 F CA 1.562 59.684 58.000 0.203 0.000 1.232 143 F CB -0.060 39.029 39.000 0.150 0.000 0.987 143 F HN 0.023 nan 8.300 nan 0.000 0.475 144 M N 0.341 120.141 119.600 0.333 0.000 2.159 144 M HA -0.144 4.327 4.480 -0.015 0.000 0.263 144 M C 2.390 178.794 176.300 0.174 0.000 1.063 144 M CA 2.033 57.488 55.300 0.258 0.000 1.110 144 M CB -2.110 30.664 32.600 0.290 0.000 1.374 144 M HN 0.377 nan 8.290 nan 0.000 0.411 145 T N -2.090 112.554 114.554 0.151 0.000 2.867 145 T HA -0.104 4.237 4.350 -0.015 0.000 0.268 145 T C 1.658 176.413 174.700 0.091 0.000 1.057 145 T CA 1.300 63.466 62.100 0.109 0.000 1.136 145 T CB -0.311 68.618 68.868 0.102 0.000 0.874 145 T HN 0.456 nan 8.240 nan 0.000 0.466 146 E N -0.190 120.078 120.200 0.113 0.000 2.072 146 E HA -0.052 4.289 4.350 -0.015 0.000 0.191 146 E C 1.878 178.545 176.600 0.111 0.000 0.985 146 E CA 0.986 57.480 56.400 0.157 0.000 0.801 146 E CB -0.201 29.654 29.700 0.258 0.000 0.750 146 E HN 0.685 nan 8.360 nan 0.000 0.452 147 W N 1.963 123.086 121.300 -0.295 0.000 2.408 147 W HA -0.135 4.516 4.660 -0.015 0.000 0.311 147 W C 1.494 177.879 176.519 -0.223 0.000 1.190 147 W CA 1.291 58.278 57.345 -0.596 0.000 1.321 147 W CB -0.308 28.683 29.460 -0.781 0.000 1.143 147 W HN 0.063 nan 8.180 nan 0.000 0.501 148 N N 0.809 119.415 118.700 -0.158 0.000 2.021 148 N HA -0.239 4.492 4.740 -0.015 0.000 0.198 148 N C -0.954 174.429 175.510 -0.212 0.000 1.041 148 N CA 2.534 55.491 53.050 -0.155 0.000 0.862 148 N CB -1.522 36.980 38.487 0.025 0.000 1.048 148 N HN 0.098 nan 8.380 nan 0.000 0.427 149 P HA -0.077 nan 4.420 nan 0.000 0.217 149 P C 1.439 178.623 177.300 -0.194 0.000 1.150 149 P CA 1.132 64.153 63.100 -0.131 0.000 0.832 149 P CB 0.009 31.669 31.700 -0.067 0.000 0.787 150 V N -0.377 119.384 119.914 -0.255 0.000 2.358 150 V HA -0.170 3.941 4.120 -0.015 0.000 0.246 150 V C 2.500 178.366 176.094 -0.380 0.000 1.047 150 V CA 1.667 63.810 62.300 -0.261 0.000 1.035 150 V CB -1.411 30.297 31.823 -0.192 0.000 0.658 150 V HN 0.225 nan 8.190 nan 0.000 0.452 151 W N 1.176 121.914 121.300 -0.937 0.000 2.379 151 W HA -0.142 4.509 4.660 -0.014 0.000 0.307 151 W C 2.290 178.593 176.519 -0.359 0.000 1.200 151 W CA 1.660 58.499 57.345 -0.843 0.000 1.297 151 W CB 0.013 28.684 29.460 -1.316 0.000 1.140 151 W HN 0.337 nan 8.180 nan 0.000 0.507 152 E N 0.501 120.475 120.200 -0.378 0.000 2.118 152 E HA -0.209 4.132 4.350 -0.015 0.000 0.195 152 E C 2.341 178.742 176.600 -0.333 0.000 0.992 152 E CA 1.601 57.802 56.400 -0.332 0.000 0.804 152 E CB -0.417 29.179 29.700 -0.172 0.000 0.741 152 E HN 0.250 nan 8.360 nan 0.000 0.458 153 A N 1.138 123.789 122.820 -0.283 0.000 1.969 153 A HA -0.014 4.297 4.320 -0.015 0.000 0.218 153 A C 2.332 179.736 177.584 -0.301 0.000 1.169 153 A CA 1.382 53.278 52.037 -0.236 0.000 0.635 153 A CB -0.449 18.452 19.000 -0.165 0.000 0.810 153 A HN 0.288 nan 8.150 nan 0.000 0.445 154 A N -0.432 122.165 122.820 -0.371 0.000 1.898 154 A HA 0.020 4.331 4.320 -0.015 0.000 0.216 154 A C 2.198 179.346 177.584 -0.728 0.000 1.181 154 A CA 1.713 53.486 52.037 -0.440 0.000 0.620 154 A CB -0.871 17.986 19.000 -0.238 0.000 0.819 154 A HN 0.360 nan 8.150 nan 0.000 0.442 155 V N 0.055 119.543 119.914 -0.710 0.000 2.343 155 V HA -0.266 3.845 4.120 -0.015 0.000 0.247 155 V C 2.449 178.293 176.094 -0.418 0.000 1.051 155 V CA 2.404 64.374 62.300 -0.551 0.000 1.036 155 V CB -0.650 30.872 31.823 -0.501 0.000 0.654 155 V HN 0.535 nan 8.190 nan 0.000 0.451 156 K N -0.388 119.803 120.400 -0.347 0.000 2.103 156 K HA -0.128 4.183 4.320 -0.015 0.000 0.204 156 K C 2.151 178.601 176.600 -0.251 0.000 1.052 156 K CA 1.406 57.546 56.287 -0.246 0.000 0.945 156 K CB -0.071 32.314 32.500 -0.191 0.000 0.722 156 K HN 0.536 nan 8.250 nan 0.000 0.443 157 E N 0.122 120.141 120.200 -0.302 0.000 2.190 157 E HA -0.016 4.325 4.350 -0.015 0.000 0.191 157 E C 1.115 177.525 176.600 -0.316 0.000 0.978 157 E CA 0.488 56.732 56.400 -0.260 0.000 0.839 157 E CB 0.258 29.828 29.700 -0.217 0.000 0.787 157 E HN 0.188 nan 8.360 nan 0.000 0.473 158 N N 0.947 119.328 118.700 -0.531 0.000 2.280 158 N HA -0.008 4.723 4.740 -0.015 0.000 0.192 158 N C -0.738 174.477 175.510 -0.492 0.000 1.109 158 N CA 0.302 52.974 53.050 -0.630 0.000 0.855 158 N CB 0.502 38.260 38.487 -1.215 0.000 0.974 158 N HN 0.113 nan 8.380 nan 0.000 0.482 159 E N -0.053 119.930 120.200 -0.362 0.000 2.320 159 E HA -0.227 4.114 4.350 -0.015 0.000 0.234 159 E C -0.885 175.696 176.600 -0.032 0.000 1.183 159 E CA 0.341 56.643 56.400 -0.164 0.000 0.713 159 E CB -2.242 27.405 29.700 -0.087 0.000 1.226 159 E HN 0.421 nan 8.360 nan 0.000 0.382 160 F N 1.191 121.082 119.950 -0.098 0.000 2.495 160 F HA 0.057 4.575 4.527 -0.015 0.000 0.365 160 F C 1.634 177.413 175.800 -0.035 0.000 1.090 160 F CA -0.383 57.578 58.000 -0.065 0.000 1.235 160 F CB 0.462 39.381 39.000 -0.135 0.000 1.119 160 F HN 0.049 nan 8.300 nan 0.000 0.562 161 N N 3.922 122.751 118.700 0.216 0.000 2.558 161 N HA 0.233 4.964 4.740 -0.015 0.000 0.233 161 N C -1.366 174.216 175.510 0.120 0.000 1.038 161 N CA -0.397 52.727 53.050 0.125 0.000 0.934 161 N CB 0.789 39.329 38.487 0.088 0.000 1.175 161 N HN 0.271 nan 8.380 nan 0.000 0.512 162 V N 5.977 125.970 119.914 0.130 0.000 2.408 162 V HA 0.281 4.393 4.120 -0.015 0.000 0.267 162 V C 0.617 176.769 176.094 0.097 0.000 1.047 162 V CA -0.459 61.929 62.300 0.148 0.000 0.937 162 V CB 0.248 32.203 31.823 0.220 0.000 0.999 162 V HN 0.506 nan 8.190 nan 0.000 0.472 163 I N 0.601 121.215 120.570 0.074 0.000 2.740 163 I HA 0.711 4.872 4.170 -0.015 0.000 0.303 163 I C -0.354 175.786 176.117 0.037 0.000 1.044 163 I CA -0.939 60.392 61.300 0.051 0.000 1.064 163 I CB 1.961 39.990 38.000 0.048 0.000 1.249 163 I HN 0.387 nan 8.210 nan 0.000 0.433 164 D N 3.676 124.089 120.400 0.021 0.000 2.414 164 D HA 0.243 4.874 4.640 -0.015 0.000 0.242 164 D C 0.450 176.744 176.300 -0.009 0.000 1.129 164 D CA 0.024 54.026 54.000 0.003 0.000 0.885 164 D CB 1.022 41.815 40.800 -0.011 0.000 1.198 164 D HN 0.668 nan 8.370 nan 0.000 0.437 165 I N -0.467 120.090 120.570 -0.021 0.000 4.225 165 I HA 0.188 4.349 4.170 -0.015 0.000 0.327 165 I C 1.080 177.085 176.117 -0.186 0.000 1.422 165 I CA -0.504 60.760 61.300 -0.060 0.000 1.150 165 I CB 0.432 38.492 38.000 0.101 0.000 1.192 165 I HN 0.055 nan 8.210 nan 0.000 0.440 166 S N 1.812 117.443 115.700 -0.115 0.000 2.365 166 S HA -0.179 4.283 4.470 -0.015 0.000 0.225 166 S C 1.826 176.294 174.600 -0.220 0.000 1.039 166 S CA 2.091 60.227 58.200 -0.108 0.000 1.033 166 S CB -0.370 62.812 63.200 -0.031 0.000 0.887 166 S HN 0.595 nan 8.310 nan 0.000 0.447 167 L N 2.056 123.137 121.223 -0.237 0.000 2.046 167 L HA 0.046 4.377 4.340 -0.015 0.000 0.208 167 L C 2.265 178.860 176.870 -0.459 0.000 1.077 167 L CA 2.003 56.690 54.840 -0.255 0.000 0.747 167 L CB -1.281 40.662 42.059 -0.194 0.000 0.896 167 L HN 0.296 nan 8.230 nan 0.000 0.432 168 G N -0.447 107.887 108.800 -0.775 0.000 2.418 168 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.217 168 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.217 168 G C 1.594 175.784 174.900 -1.185 0.000 1.158 168 G CA 1.082 45.264 45.100 -1.529 0.000 0.771 168 G HN 0.434 nan 8.290 nan 0.000 0.545 169 L N 0.602 121.285 121.223 -0.899 0.000 2.056 169 L HA -0.074 4.257 4.340 -0.015 0.000 0.207 169 L C 3.121 179.096 176.870 -1.490 0.000 1.078 169 L CA 1.256 55.482 54.840 -1.024 0.000 0.749 169 L CB -0.464 41.091 42.059 -0.840 0.000 0.901 169 L HN 0.365 nan 8.230 nan 0.000 0.433 170 S N 0.083 115.254 115.700 -0.881 0.000 2.370 170 S HA -0.235 4.226 4.470 -0.015 0.000 0.226 170 S C 2.017 176.327 174.600 -0.483 0.000 1.033 170 S CA 1.579 59.437 58.200 -0.571 0.000 1.011 170 S CB -0.044 63.048 63.200 -0.181 0.000 0.852 170 S HN 0.339 nan 8.310 nan 0.000 0.457 171 K N 0.269 120.431 120.400 -0.396 0.000 2.057 171 K HA -0.017 4.294 4.320 -0.015 0.000 0.206 171 K C 2.086 178.561 176.600 -0.209 0.000 1.050 171 K CA 1.475 57.632 56.287 -0.217 0.000 0.935 171 K CB -0.458 31.949 32.500 -0.155 0.000 0.715 171 K HN 0.272 nan 8.250 nan 0.000 0.439 172 V N 0.807 120.528 119.914 -0.321 0.000 2.392 172 V HA -0.213 3.898 4.120 -0.015 0.000 0.249 172 V C 1.740 177.718 176.094 -0.194 0.000 1.059 172 V CA 1.922 64.112 62.300 -0.185 0.000 1.051 172 V CB -0.581 31.160 31.823 -0.138 0.000 0.658 172 V HN 0.592 nan 8.190 nan 0.000 0.455 173 W N -0.144 120.911 121.300 -0.408 0.000 3.132 173 W HA 0.386 5.039 4.660 -0.012 0.000 0.364 173 W C 1.515 177.909 176.519 -0.208 0.000 1.129 173 W CA -0.504 56.524 57.345 -0.529 0.000 1.815 173 W CB -0.824 27.848 29.460 -1.313 0.000 1.099 173 W HN 0.283 nan 8.180 nan 0.000 0.605 174 E N 1.446 121.708 120.200 0.104 0.000 2.038 174 E HA -0.153 4.188 4.350 -0.015 0.000 0.195 174 E C 0.121 176.754 176.600 0.055 0.000 1.000 174 E CA 1.434 57.887 56.400 0.088 0.000 0.803 174 E CB -0.042 29.696 29.700 0.062 0.000 0.750 174 E HN 0.043 nan 8.360 nan 0.000 0.448 175 V N 2.990 122.955 119.914 0.085 0.000 2.508 175 V HA 0.051 4.162 4.120 -0.015 0.000 0.281 175 V C 0.102 176.265 176.094 0.115 0.000 1.041 175 V CA 0.039 62.384 62.300 0.075 0.000 1.016 175 V CB 1.246 33.123 31.823 0.090 0.000 0.984 175 V HN 0.130 nan 8.190 nan 0.000 0.478 176 K N 4.099 124.538 120.400 0.065 0.000 2.227 176 K HA 0.313 4.624 4.320 -0.015 0.000 0.280 176 K C -0.180 176.448 176.600 0.045 0.000 1.041 176 K CA -0.505 55.825 56.287 0.070 0.000 0.905 176 K CB 1.435 33.940 32.500 0.008 0.000 1.068 176 K HN 0.910 nan 8.250 nan 0.000 0.470 177 D N 0.105 120.543 120.400 0.063 0.000 2.414 177 D HA -0.022 4.609 4.640 -0.015 0.000 0.251 177 D C 1.365 177.637 176.300 -0.046 0.000 1.252 177 D CA -0.592 53.424 54.000 0.026 0.000 0.999 177 D CB 0.345 41.175 40.800 0.050 0.000 1.093 177 D HN 0.153 nan 8.370 nan 0.000 0.515 178 V N -1.721 118.159 119.914 -0.057 0.000 2.392 178 V HA -0.237 3.874 4.120 -0.015 0.000 0.249 178 V C 1.621 177.595 176.094 -0.199 0.000 1.059 178 V CA 1.665 63.904 62.300 -0.101 0.000 1.051 178 V CB -1.002 30.777 31.823 -0.073 0.000 0.658 178 V HN 0.447 nan 8.190 nan 0.000 0.455 179 N N 0.725 119.281 118.700 -0.241 0.000 2.188 179 N HA -0.118 4.613 4.740 -0.015 0.000 0.184 179 N C 1.894 177.015 175.510 -0.649 0.000 1.018 179 N CA 1.799 54.553 53.050 -0.493 0.000 0.858 179 N CB -0.304 37.930 38.487 -0.422 0.000 0.989 179 N HN 0.685 nan 8.380 nan 0.000 0.426 180 E N 1.087 121.069 120.200 -0.364 0.000 2.077 180 E HA -0.163 4.178 4.350 -0.015 0.000 0.193 180 E C 1.888 178.249 176.600 -0.398 0.000 0.989 180 E CA 0.857 56.974 56.400 -0.471 0.000 0.800 180 E CB -0.112 29.438 29.700 -0.250 0.000 0.746 180 E HN 0.459 nan 8.360 nan 0.000 0.452 181 Q N 0.117 119.771 119.800 -0.244 0.000 2.124 181 Q HA -0.147 4.184 4.340 -0.015 0.000 0.202 181 Q C 2.174 178.068 176.000 -0.176 0.000 0.977 181 Q CA 1.292 56.998 55.803 -0.161 0.000 0.850 181 Q CB -0.133 28.539 28.738 -0.111 0.000 0.901 181 Q HN 0.227 nan 8.270 nan 0.000 0.429 182 A N 0.096 122.741 122.820 -0.292 0.000 1.968 182 A HA -0.084 4.227 4.320 -0.015 0.000 0.217 182 A C 1.733 179.179 177.584 -0.231 0.000 1.169 182 A CA 0.741 52.603 52.037 -0.292 0.000 0.638 182 A CB -0.615 18.148 19.000 -0.394 0.000 0.812 182 A HN 0.323 nan 8.150 nan 0.000 0.446 183 F N -0.139 119.711 119.950 -0.168 0.000 2.186 183 F HA -0.069 4.450 4.527 -0.013 0.000 0.299 183 F C 2.054 177.877 175.800 0.039 0.000 1.090 183 F CA 0.662 58.637 58.000 -0.043 0.000 1.307 183 F CB -0.221 38.645 39.000 -0.224 0.000 1.019 183 F HN 0.106 nan 8.300 nan 0.000 0.489 184 L N -0.191 121.096 121.223 0.107 0.000 2.141 184 L HA -0.210 4.121 4.340 -0.015 0.000 0.209 184 L C 2.678 179.612 176.870 0.107 0.000 1.094 184 L CA 1.470 56.387 54.840 0.128 0.000 0.763 184 L CB -0.711 41.384 42.059 0.060 0.000 0.908 184 L HN 0.211 nan 8.230 nan 0.000 0.437 185 S N -1.092 114.640 115.700 0.052 0.000 2.402 185 S HA -0.109 4.352 4.470 -0.015 0.000 0.229 185 S C 1.897 176.529 174.600 0.053 0.000 1.021 185 S CA 0.953 59.178 58.200 0.043 0.000 0.974 185 S CB -0.581 62.618 63.200 -0.001 0.000 0.800 185 S HN 0.150 nan 8.310 nan 0.000 0.484 186 V N 2.296 122.252 119.914 0.069 0.000 2.270 186 V HA -0.131 3.980 4.120 -0.015 0.000 0.245 186 V C 3.125 179.263 176.094 0.074 0.000 1.043 186 V CA 1.958 64.272 62.300 0.025 0.000 1.014 186 V CB -1.189 30.630 31.823 -0.007 0.000 0.645 186 V HN 0.751 nan 8.190 nan 0.000 0.447 187 S N -0.153 115.663 115.700 0.194 0.000 2.374 187 S HA -0.253 4.208 4.470 -0.015 0.000 0.227 187 S C 2.150 176.837 174.600 0.144 0.000 1.037 187 S CA 2.395 60.720 58.200 0.208 0.000 1.024 187 S CB -0.459 62.900 63.200 0.264 0.000 0.861 187 S HN 0.556 nan 8.310 nan 0.000 0.456 188 S N 1.345 117.128 115.700 0.138 0.000 2.368 188 S HA -0.037 4.424 4.470 -0.015 0.000 0.225 188 S C 1.870 176.547 174.600 0.129 0.000 1.030 188 S CA 1.562 59.844 58.200 0.137 0.000 0.999 188 S CB -0.486 62.793 63.200 0.132 0.000 0.844 188 S HN 0.627 nan 8.310 nan 0.000 0.459 189 K N 1.784 122.240 120.400 0.094 0.000 2.103 189 K HA -0.036 4.276 4.320 -0.015 0.000 0.207 189 K C 1.925 178.581 176.600 0.092 0.000 1.048 189 K CA 1.653 57.984 56.287 0.073 0.000 0.930 189 K CB -1.112 31.395 32.500 0.010 0.000 0.716 189 K HN 0.296 nan 8.250 nan 0.000 0.444 190 G N -0.553 108.310 108.800 0.105 0.000 2.418 190 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.217 190 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.217 190 G C 1.618 176.682 174.900 0.274 0.000 1.158 190 G CA 0.995 46.204 45.100 0.182 0.000 0.771 190 G HN 0.371 nan 8.290 nan 0.000 0.545 191 S N 0.835 116.646 115.700 0.185 0.000 2.359 191 S HA -0.126 4.335 4.470 -0.015 0.000 0.224 191 S C 2.059 176.794 174.600 0.224 0.000 1.035 191 S CA 1.468 59.793 58.200 0.207 0.000 1.018 191 S CB -0.320 62.987 63.200 0.179 0.000 0.876 191 S HN 0.352 nan 8.310 nan 0.000 0.448 192 D N 1.097 121.613 120.400 0.193 0.000 2.123 192 D HA -0.080 4.552 4.640 -0.015 0.000 0.196 192 D C 2.034 178.419 176.300 0.142 0.000 0.992 192 D CA 0.961 55.074 54.000 0.188 0.000 0.833 192 D CB -0.142 40.788 40.800 0.217 0.000 0.954 192 D HN 0.227 nan 8.370 nan 0.000 0.455 193 K N -0.178 120.315 120.400 0.155 0.000 2.057 193 K HA -0.073 4.238 4.320 -0.015 0.000 0.206 193 K C 2.240 178.910 176.600 0.117 0.000 1.050 193 K CA 0.567 56.907 56.287 0.088 0.000 0.935 193 K CB -0.554 31.931 32.500 -0.026 0.000 0.715 193 K HN 0.244 nan 8.250 nan 0.000 0.439 194 F N 0.677 120.733 119.950 0.178 0.000 2.206 194 F HA -0.117 4.402 4.527 -0.014 0.000 0.298 194 F C 2.507 178.356 175.800 0.081 0.000 1.090 194 F CA 0.796 58.920 58.000 0.207 0.000 1.323 194 F CB -0.275 38.890 39.000 0.275 0.000 1.028 194 F HN -0.048 nan 8.300 nan 0.000 0.492 195 M N 0.696 120.380 119.600 0.140 0.000 2.159 195 M HA -0.201 4.270 4.480 -0.015 0.000 0.263 195 M C 1.694 177.798 176.300 -0.328 0.000 1.063 195 M CA 1.753 56.994 55.300 -0.099 0.000 1.110 195 M CB -0.686 31.765 32.600 -0.248 0.000 1.374 195 M HN 0.126 nan 8.290 nan 0.000 0.411 196 D N -0.628 119.569 120.400 -0.338 0.000 2.092 196 D HA -0.216 4.416 4.640 -0.015 0.000 0.193 196 D C 1.912 178.210 176.300 -0.003 0.000 0.994 196 D CA 1.689 55.638 54.000 -0.086 0.000 0.828 196 D CB -0.205 40.683 40.800 0.147 0.000 0.963 196 D HN 0.373 nan 8.370 nan 0.000 0.450 197 L N 0.276 121.503 121.223 0.007 0.000 2.042 197 L HA -0.076 4.255 4.340 -0.015 0.000 0.210 197 L C 2.210 179.038 176.870 -0.070 0.000 1.076 197 L CA 1.511 56.330 54.840 -0.035 0.000 0.749 197 L CB -0.764 41.211 42.059 -0.140 0.000 0.893 197 L HN 0.307 nan 8.230 nan 0.000 0.432 198 L N -1.345 119.851 121.223 -0.045 0.000 1.989 198 L HA -0.254 4.077 4.340 -0.015 0.000 0.211 198 L C 2.712 179.470 176.870 -0.188 0.000 1.071 198 L CA 1.909 56.709 54.840 -0.066 0.000 0.749 198 L CB -0.519 41.550 42.059 0.018 0.000 0.890 198 L HN 0.512 nan 8.230 nan 0.000 0.431 199 S N 0.002 115.547 115.700 -0.258 0.000 2.359 199 S HA -0.238 4.223 4.470 -0.015 0.000 0.224 199 S C 1.808 176.197 174.600 -0.351 0.000 1.035 199 S CA 1.896 59.795 58.200 -0.502 0.000 1.018 199 S CB -0.439 62.585 63.200 -0.293 0.000 0.876 199 S HN 0.574 nan 8.310 nan 0.000 0.448 200 N N 1.444 120.044 118.700 -0.166 0.000 2.061 200 N HA -0.093 4.638 4.740 -0.015 0.000 0.193 200 N C 1.753 177.167 175.510 -0.160 0.000 1.030 200 N CA 1.490 54.462 53.050 -0.130 0.000 0.856 200 N CB -0.605 37.855 38.487 -0.046 0.000 1.023 200 N HN 0.514 nan 8.380 nan 0.000 0.424 201 E N 0.378 120.487 120.200 -0.151 0.000 2.107 201 E HA -0.076 4.265 4.350 -0.015 0.000 0.191 201 E C 1.897 178.402 176.600 -0.159 0.000 0.982 201 E CA 0.277 56.597 56.400 -0.133 0.000 0.809 201 E CB -0.256 29.375 29.700 -0.115 0.000 0.756 201 E HN 0.319 nan 8.360 nan 0.000 0.459 202 M N 0.932 120.406 119.600 -0.209 0.000 2.159 202 M HA -0.123 4.349 4.480 -0.015 0.000 0.263 202 M C 2.060 178.201 176.300 -0.265 0.000 1.063 202 M CA 1.090 56.253 55.300 -0.229 0.000 1.110 202 M CB -0.246 32.186 32.600 -0.281 0.000 1.374 202 M HN -0.080 nan 8.290 nan 0.000 0.411 203 V N 0.229 119.938 119.914 -0.341 0.000 2.307 203 V HA -0.244 3.867 4.120 -0.015 0.000 0.245 203 V C 2.544 178.568 176.094 -0.116 0.000 1.045 203 V CA 1.980 64.098 62.300 -0.303 0.000 1.024 203 V CB -0.906 30.593 31.823 -0.539 0.000 0.651 203 V HN 0.513 nan 8.190 nan 0.000 0.449 204 R N 0.227 120.657 120.500 -0.116 0.000 2.105 204 R HA -0.187 4.144 4.340 -0.015 0.000 0.239 204 R C 2.240 178.484 176.300 -0.093 0.000 1.135 204 R CA 1.698 57.755 56.100 -0.072 0.000 0.967 204 R CB -0.399 29.860 30.300 -0.068 0.000 0.861 204 R HN 0.506 nan 8.270 nan 0.000 0.442 205 A N -0.046 122.699 122.820 -0.125 0.000 1.969 205 A HA -0.069 4.242 4.320 -0.015 0.000 0.218 205 A C 2.175 179.652 177.584 -0.178 0.000 1.169 205 A CA 1.341 53.300 52.037 -0.129 0.000 0.635 205 A CB -0.228 18.701 19.000 -0.119 0.000 0.810 205 A HN 0.224 nan 8.150 nan 0.000 0.445 206 V N 0.190 119.950 119.914 -0.256 0.000 2.379 206 V HA -0.195 3.916 4.120 -0.015 0.000 0.245 206 V C 2.278 178.098 176.094 -0.457 0.000 1.044 206 V CA 2.299 64.332 62.300 -0.445 0.000 1.036 206 V CB -0.669 30.729 31.823 -0.709 0.000 0.664 206 V HN 0.675 nan 8.190 nan 0.000 0.453 207 D N 0.228 120.478 120.400 -0.251 0.000 2.149 207 D HA -0.146 4.485 4.640 -0.015 0.000 0.201 207 D C 1.929 178.211 176.300 -0.029 0.000 0.972 207 D CA 1.084 55.082 54.000 -0.004 0.000 0.835 207 D CB 0.020 40.943 40.800 0.205 0.000 0.966 207 D HN 0.512 nan 8.370 nan 0.000 0.476 208 E N -0.056 120.109 120.200 -0.059 0.000 2.444 208 E HA 0.067 4.408 4.350 -0.015 0.000 0.191 208 E C -0.366 176.194 176.600 -0.067 0.000 1.041 208 E CA 0.005 56.377 56.400 -0.047 0.000 0.883 208 E CB 0.270 29.947 29.700 -0.039 0.000 1.024 208 E HN 0.310 nan 8.360 nan 0.000 0.470 209 E N 0.544 120.683 120.200 -0.102 0.000 2.586 209 E HA -0.228 4.113 4.350 -0.015 0.000 0.259 209 E C -0.456 176.092 176.600 -0.087 0.000 1.107 209 E CA 0.067 56.403 56.400 -0.106 0.000 0.754 209 E CB -1.704 27.948 29.700 -0.080 0.000 1.335 209 E HN 0.390 nan 8.360 nan 0.000 0.411 210 L N 0.924 122.094 121.223 -0.089 0.000 2.540 210 L HA 0.037 4.369 4.340 -0.015 0.000 0.276 210 L C 1.089 177.920 176.870 -0.065 0.000 1.212 210 L CA 0.607 55.405 54.840 -0.070 0.000 0.893 210 L CB 0.179 42.196 42.059 -0.071 0.000 1.138 210 L HN 0.073 nan 8.230 nan 0.000 0.491 211 K N 5.508 125.877 120.400 -0.050 0.000 2.278 211 K HA 0.428 4.739 4.320 -0.015 0.000 0.289 211 K C -0.927 175.649 176.600 -0.040 0.000 1.080 211 K CA -0.083 56.178 56.287 -0.042 0.000 0.934 211 K CB 0.219 32.698 32.500 -0.034 0.000 1.093 211 K HN 0.529 nan 8.250 nan 0.000 0.459 212 I N 3.274 123.819 120.570 -0.041 0.000 2.710 212 I HA 0.116 4.277 4.170 -0.015 0.000 0.290 212 I C -0.320 175.776 176.117 -0.034 0.000 1.318 212 I CA -0.384 60.892 61.300 -0.040 0.000 1.045 212 I CB 2.148 40.119 38.000 -0.049 0.000 1.307 212 I HN 0.694 nan 8.210 nan 0.000 0.424 213 T N 1.670 116.206 114.554 -0.031 0.000 2.788 213 T HA 0.295 4.636 4.350 -0.015 0.000 0.287 213 T C 0.889 175.573 174.700 -0.027 0.000 1.007 213 T CA -0.114 61.970 62.100 -0.026 0.000 1.005 213 T CB 0.763 69.615 68.868 -0.026 0.000 1.012 213 T HN 0.711 nan 8.240 nan 0.000 0.530 214 N N 0.638 119.325 118.700 -0.021 0.000 2.069 214 N HA -0.095 4.636 4.740 -0.015 0.000 0.191 214 N C 2.249 177.743 175.510 -0.027 0.000 1.031 214 N CA 1.283 54.323 53.050 -0.016 0.000 0.852 214 N CB -0.439 38.041 38.487 -0.012 0.000 1.018 214 N HN 0.765 nan 8.380 nan 0.000 0.423 215 A N 1.019 123.819 122.820 -0.033 0.000 1.902 215 A HA -0.158 4.153 4.320 -0.015 0.000 0.217 215 A C 2.118 179.670 177.584 -0.054 0.000 1.181 215 A CA 1.512 53.523 52.037 -0.044 0.000 0.623 215 A CB -0.403 18.573 19.000 -0.039 0.000 0.818 215 A HN 0.143 nan 8.150 nan 0.000 0.443 216 K N -0.592 119.779 120.400 -0.047 0.000 2.103 216 K HA -0.030 4.281 4.320 -0.015 0.000 0.204 216 K C 1.715 178.281 176.600 -0.057 0.000 1.052 216 K CA 1.155 57.412 56.287 -0.050 0.000 0.945 216 K CB -0.396 32.079 32.500 -0.042 0.000 0.722 216 K HN 0.327 nan 8.250 nan 0.000 0.443 217 L N 0.579 121.769 121.223 -0.054 0.000 2.056 217 L HA -0.105 4.226 4.340 -0.015 0.000 0.207 217 L C 1.978 178.807 176.870 -0.069 0.000 1.078 217 L CA 2.277 57.081 54.840 -0.059 0.000 0.749 217 L CB -0.853 41.174 42.059 -0.053 0.000 0.901 217 L HN 0.362 nan 8.230 nan 0.000 0.433 218 S N -1.958 113.698 115.700 -0.074 0.000 2.402 218 S HA -0.173 4.288 4.470 -0.015 0.000 0.229 218 S C 1.786 176.289 174.600 -0.162 0.000 1.021 218 S CA 1.056 59.188 58.200 -0.113 0.000 0.974 218 S CB -0.715 62.420 63.200 -0.108 0.000 0.800 218 S HN 0.501 nan 8.310 nan 0.000 0.484 219 D N 1.711 122.034 120.400 -0.127 0.000 2.178 219 D HA -0.036 4.595 4.640 -0.015 0.000 0.202 219 D C 1.921 178.164 176.300 -0.095 0.000 0.974 219 D CA 1.032 54.957 54.000 -0.126 0.000 0.841 219 D CB -0.211 40.535 40.800 -0.091 0.000 0.953 219 D HN 0.495 nan 8.370 nan 0.000 0.478 220 K N 0.216 120.571 120.400 -0.075 0.000 2.032 220 K HA -0.148 4.163 4.320 -0.015 0.000 0.209 220 K C 1.818 178.391 176.600 -0.044 0.000 1.048 220 K CA 0.943 57.195 56.287 -0.059 0.000 0.927 220 K CB -0.037 32.425 32.500 -0.064 0.000 0.712 220 K HN 0.072 nan 8.250 nan 0.000 0.441 221 I N 1.862 122.405 120.570 -0.045 0.000 2.202 221 I HA -0.210 3.951 4.170 -0.015 0.000 0.242 221 I C 2.404 178.605 176.117 0.139 0.000 1.091 221 I CA 1.326 62.651 61.300 0.042 0.000 1.368 221 I CB -1.312 36.707 38.000 0.031 0.000 1.058 221 I HN 0.361 nan 8.210 nan 0.000 0.410 222 E N 1.123 121.244 120.200 -0.132 0.000 2.049 222 E HA -0.257 4.084 4.350 -0.015 0.000 0.198 222 E C 1.742 178.468 176.600 0.210 0.000 1.007 222 E CA 1.581 57.822 56.400 -0.265 0.000 0.809 222 E CB 0.017 29.406 29.700 -0.517 0.000 0.749 222 E HN 0.430 nan 8.360 nan 0.000 0.450 223 N N 0.600 119.355 118.700 0.091 0.000 2.519 223 N HA -0.108 4.623 4.740 -0.015 0.000 0.186 223 N C 1.197 176.799 175.510 0.152 0.000 1.062 223 N CA 0.543 53.660 53.050 0.113 0.000 0.910 223 N CB 0.007 38.514 38.487 0.034 0.000 0.958 223 N HN 0.130 nan 8.380 nan 0.000 0.445 224 K N 0.914 121.436 120.400 0.203 0.000 2.439 224 K HA 0.040 4.351 4.320 -0.015 0.000 0.197 224 K C 1.761 178.574 176.600 0.356 0.000 1.041 224 K CA 0.028 56.395 56.287 0.133 0.000 0.970 224 K CB -0.103 32.295 32.500 -0.170 0.000 0.773 224 K HN 0.263 nan 8.250 nan 0.000 0.479 225 I N 1.400 122.248 120.570 0.463 0.000 2.614 225 I HA -0.235 3.926 4.170 -0.015 0.000 0.258 225 I C 0.833 177.054 176.117 0.174 0.000 1.189 225 I CA 1.293 62.790 61.300 0.328 0.000 1.462 225 I CB 0.183 38.176 38.000 -0.010 0.000 1.092 225 I HN 0.045 nan 8.210 nan 0.000 0.442 226 D N 0.057 120.543 120.400 0.143 0.000 2.354 226 D HA -0.047 4.584 4.640 -0.015 0.000 0.209 226 D C 0.406 176.735 176.300 0.048 0.000 1.015 226 D CA 0.346 54.389 54.000 0.070 0.000 0.867 226 D CB -0.199 40.638 40.800 0.060 0.000 0.933 226 D HN 0.287 nan 8.370 nan 0.000 0.520 227 D N 1.175 121.625 120.400 0.083 0.000 2.359 227 D HA -0.019 4.612 4.640 -0.015 0.000 0.250 227 D C 1.361 177.685 176.300 0.040 0.000 1.264 227 D CA -0.140 53.900 54.000 0.067 0.000 0.911 227 D CB 1.097 41.944 40.800 0.080 0.000 1.056 227 D HN -0.248 nan 8.370 nan 0.000 0.499 228 V N 4.397 124.295 119.914 -0.026 0.000 2.469 228 V HA -0.249 3.862 4.120 -0.015 0.000 0.251 228 V C 2.363 178.413 176.094 -0.075 0.000 1.064 228 V CA 1.803 64.037 62.300 -0.110 0.000 1.066 228 V CB -0.426 31.352 31.823 -0.075 0.000 0.667 228 V HN 0.490 nan 8.190 nan 0.000 0.461 229 K N 0.171 120.571 120.400 0.000 0.000 2.026 229 K HA -0.203 4.108 4.320 -0.015 0.000 0.208 229 K C 1.938 178.558 176.600 0.034 0.000 1.048 229 K CA 1.911 58.211 56.287 0.022 0.000 0.929 229 K CB -0.634 31.891 32.500 0.041 0.000 0.713 229 K HN 0.390 nan 8.250 nan 0.000 0.439 230 F N 0.877 120.775 119.950 -0.086 0.000 2.102 230 F HA -0.141 4.382 4.527 -0.008 0.000 0.298 230 F C 1.627 177.352 175.800 -0.124 0.000 1.105 230 F CA 1.485 59.417 58.000 -0.113 0.000 1.239 230 F CB -0.100 38.823 39.000 -0.129 0.000 0.991 230 F HN -0.029 nan 8.300 nan 0.000 0.474 231 L N 0.161 121.315 121.223 -0.116 0.000 2.043 231 L HA -0.310 4.021 4.340 -0.015 0.000 0.212 231 L C 2.425 179.204 176.870 -0.153 0.000 1.075 231 L CA 1.762 56.443 54.840 -0.266 0.000 0.752 231 L CB -0.847 40.818 42.059 -0.657 0.000 0.891 231 L HN 0.161 nan 8.230 nan 0.000 0.432 232 K N -0.186 120.153 120.400 -0.102 0.000 2.057 232 K HA -0.217 4.094 4.320 -0.015 0.000 0.207 232 K C 2.171 178.765 176.600 -0.010 0.000 1.049 232 K CA 1.504 57.843 56.287 0.087 0.000 0.931 232 K CB -0.134 32.408 32.500 0.070 0.000 0.714 232 K HN 0.386 nan 8.250 nan 0.000 0.440 233 Q N 0.584 120.302 119.800 -0.137 0.000 2.096 233 Q HA -0.151 4.180 4.340 -0.015 0.000 0.204 233 Q C 2.100 177.945 176.000 -0.260 0.000 0.982 233 Q CA 1.332 57.011 55.803 -0.207 0.000 0.850 233 Q CB -0.158 28.402 28.738 -0.295 0.000 0.901 233 Q HN 0.311 nan 8.270 nan 0.000 0.422 234 L N 0.093 121.106 121.223 -0.350 0.000 2.141 234 L HA -0.140 4.191 4.340 -0.015 0.000 0.209 234 L C 2.349 179.079 176.870 -0.234 0.000 1.094 234 L CA 0.637 55.291 54.840 -0.311 0.000 0.763 234 L CB -0.454 41.433 42.059 -0.286 0.000 0.908 234 L HN 0.174 nan 8.230 nan 0.000 0.437 235 S N 0.278 115.902 115.700 -0.127 0.000 2.359 235 S HA -0.111 4.350 4.470 -0.015 0.000 0.224 235 S C -0.356 174.023 174.600 -0.368 0.000 1.035 235 S CA 1.511 59.572 58.200 -0.232 0.000 1.018 235 S CB -1.151 62.113 63.200 0.106 0.000 0.876 235 S HN 0.300 nan 8.310 nan 0.000 0.448 236 P HA -0.084 nan 4.420 nan 0.000 0.214 236 P C 0.767 177.936 177.300 -0.218 0.000 1.163 236 P CA 1.273 64.265 63.100 -0.180 0.000 0.889 236 P CB -0.136 31.497 31.700 -0.112 0.000 0.790 237 D N -1.222 119.054 120.400 -0.207 0.000 2.097 237 D HA -0.113 4.518 4.640 -0.015 0.000 0.195 237 D C 1.923 178.079 176.300 -0.241 0.000 0.989 237 D CA 1.014 54.907 54.000 -0.179 0.000 0.827 237 D CB -0.884 39.836 40.800 -0.134 0.000 0.966 237 D HN 0.004 nan 8.370 nan 0.000 0.456 238 L N 0.821 121.815 121.223 -0.380 0.000 2.017 238 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 238 L C 2.510 179.016 176.870 -0.607 0.000 1.073 238 L CA 1.496 56.021 54.840 -0.525 0.000 0.745 238 L CB -0.812 40.790 42.059 -0.762 0.000 0.894 238 L HN 0.064 nan 8.230 nan 0.000 0.432 239 S N -0.800 114.450 115.700 -0.750 0.000 2.382 239 S HA -0.158 4.303 4.470 -0.015 0.000 0.228 239 S C 2.163 176.659 174.600 -0.173 0.000 1.027 239 S CA 0.761 58.705 58.200 -0.426 0.000 0.991 239 S CB -0.800 62.220 63.200 -0.300 0.000 0.823 239 S HN 0.319 nan 8.310 nan 0.000 0.469 240 A N 1.606 124.322 122.820 -0.173 0.000 2.024 240 A HA 0.115 4.426 4.320 -0.015 0.000 0.220 240 A C 2.179 179.713 177.584 -0.082 0.000 1.164 240 A CA 1.381 53.357 52.037 -0.102 0.000 0.643 240 A CB -0.716 18.225 19.000 -0.099 0.000 0.806 240 A HN 0.598 nan 8.150 nan 0.000 0.451 241 L N -1.045 120.116 121.223 -0.103 0.000 2.567 241 L HA 0.065 4.396 4.340 -0.015 0.000 0.225 241 L C 0.543 177.372 176.870 -0.068 0.000 1.119 241 L CA -0.647 54.146 54.840 -0.079 0.000 0.871 241 L CB -0.189 41.822 42.059 -0.079 0.000 1.036 241 L HN 0.272 nan 8.230 nan 0.000 0.459 242 C N 1.578 120.858 119.300 -0.033 0.000 2.679 242 C HA 0.161 4.612 4.460 -0.015 0.000 0.417 242 C C -1.411 173.548 174.990 -0.052 0.000 1.302 242 C CA -1.063 57.972 59.018 0.028 0.000 1.973 242 C CB 0.059 27.909 27.740 0.184 0.000 2.715 242 C HN 0.146 nan 8.230 nan 0.000 0.628 243 P HA 0.198 nan 4.420 nan 0.000 0.272 243 P C -2.657 174.677 177.300 0.057 0.000 1.240 243 P CA -1.119 61.876 63.100 -0.174 0.000 0.791 243 P CB -0.548 30.875 31.700 -0.462 0.000 0.978 244 P HA -0.015 nan 4.420 nan 0.000 0.265 244 P C 0.505 177.876 177.300 0.118 0.000 1.193 244 P CA 0.897 64.037 63.100 0.066 0.000 0.765 244 P CB -0.183 31.534 31.700 0.028 0.000 0.823 245 N N 0.548 119.276 118.700 0.046 0.000 2.984 245 N HA -0.211 4.520 4.740 -0.015 0.000 0.227 245 N C -1.130 174.289 175.510 -0.150 0.000 0.903 245 N CA 1.085 54.097 53.050 -0.063 0.000 0.995 245 N CB -1.946 36.462 38.487 -0.132 0.000 1.065 245 N HN 0.383 nan 8.380 nan 0.000 0.585 246 Y N 1.450 121.777 120.300 0.045 0.000 2.335 246 Y HA 0.424 4.965 4.550 -0.015 0.000 0.339 246 Y C 0.587 176.561 175.900 0.124 0.000 0.987 246 Y CA -0.562 57.603 58.100 0.108 0.000 1.140 246 Y CB 1.149 39.716 38.460 0.180 0.000 1.173 246 Y HN -0.151 nan 8.280 nan 0.000 0.486 247 K N 3.753 124.284 120.400 0.217 0.000 2.249 247 K HA 0.178 4.490 4.320 -0.015 0.000 0.280 247 K C -0.678 176.076 176.600 0.258 0.000 1.033 247 K CA -0.568 55.825 56.287 0.176 0.000 0.946 247 K CB 0.861 33.408 32.500 0.079 0.000 1.005 247 K HN 0.540 nan 8.250 nan 0.000 0.469 248 F N 3.125 123.124 119.950 0.081 0.000 2.495 248 F HA 0.082 4.599 4.527 -0.017 0.000 0.365 248 F C 0.059 175.867 175.800 0.013 0.000 1.090 248 F CA -0.025 58.017 58.000 0.070 0.000 1.235 248 F CB 0.461 39.415 39.000 -0.076 0.000 1.119 248 F HN 0.457 nan 8.300 nan 0.000 0.562 249 N N 5.786 124.098 118.700 -0.646 0.000 2.410 249 N HA 0.192 4.923 4.740 -0.015 0.000 0.287 249 N C 0.122 175.312 175.510 -0.534 0.000 1.044 249 N CA -0.678 52.060 53.050 -0.521 0.000 0.881 249 N CB 0.615 38.991 38.487 -0.186 0.000 1.405 249 N HN 0.422 nan 8.380 nan 0.000 0.490 250 F N 1.217 120.939 119.950 -0.380 0.000 2.154 250 F HA -0.126 4.396 4.527 -0.007 0.000 0.301 250 F C 1.641 177.378 175.800 -0.105 0.000 1.087 250 F CA 0.964 58.853 58.000 -0.184 0.000 1.274 250 F CB -0.366 38.612 39.000 -0.037 0.000 1.009 250 F HN 0.518 nan 8.300 nan 0.000 0.485 251 D N -0.321 120.133 120.400 0.090 0.000 2.265 251 D HA -0.123 4.509 4.640 -0.015 0.000 0.208 251 D C 1.980 178.252 176.300 -0.048 0.000 0.977 251 D CA 0.859 54.874 54.000 0.024 0.000 0.871 251 D CB -0.169 40.632 40.800 0.002 0.000 0.925 251 D HN 0.143 nan 8.370 nan 0.000 0.485 252 L N -0.220 120.933 121.223 -0.115 0.000 2.592 252 L HA 0.206 4.537 4.340 -0.015 0.000 0.227 252 L C 0.250 176.998 176.870 -0.205 0.000 1.127 252 L CA -0.065 54.592 54.840 -0.304 0.000 0.884 252 L CB -0.581 41.069 42.059 -0.682 0.000 1.065 252 L HN -0.008 nan 8.230 nan 0.000 0.457 253 L N -0.143 121.102 121.223 0.037 0.000 2.289 253 L HA 0.538 4.869 4.340 -0.015 0.000 0.285 253 L C -0.465 176.368 176.870 -0.063 0.000 1.049 253 L CA 0.366 55.277 54.840 0.119 0.000 0.804 253 L CB 1.000 43.193 42.059 0.224 0.000 1.195 253 L HN -0.011 nan 8.230 nan 0.000 0.428 254 D N 2.415 122.717 120.400 -0.164 0.000 2.677 254 D HA 0.334 4.965 4.640 -0.015 0.000 0.298 254 D C -1.830 174.240 176.300 -0.383 0.000 1.250 254 D CA -0.335 53.534 54.000 -0.219 0.000 0.888 254 D CB 0.914 41.657 40.800 -0.095 0.000 1.397 254 D HN 0.365 nan 8.370 nan 0.000 0.461 255 W N 0.399 121.611 121.300 -0.146 0.000 2.417 255 W HA 0.304 4.944 4.660 -0.033 0.000 0.317 255 W C 1.456 177.884 176.519 -0.153 0.000 1.121 255 W CA -0.354 56.858 57.345 -0.221 0.000 1.208 255 W CB 1.674 30.976 29.460 -0.264 0.000 1.253 255 W HN 0.203 nan 8.180 nan 0.000 0.533 256 T N 1.331 115.940 114.554 0.091 0.000 2.857 256 T HA -0.121 4.220 4.350 -0.015 0.000 0.266 256 T C -0.658 174.115 174.700 0.122 0.000 1.048 256 T CA 1.420 63.568 62.100 0.079 0.000 1.139 256 T CB -0.288 68.535 68.868 -0.075 0.000 0.874 256 T HN 0.408 nan 8.240 nan 0.000 0.455 257 Y N -1.720 118.539 120.300 -0.068 0.000 2.677 257 Y HA 0.612 5.158 4.550 -0.007 0.000 0.334 257 Y C -0.899 174.904 175.900 -0.161 0.000 1.196 257 Y CA -1.822 56.211 58.100 -0.111 0.000 1.059 257 Y CB 0.593 38.913 38.460 -0.234 0.000 1.315 257 Y HN -0.294 nan 8.280 nan 0.000 0.455 258 S N 3.606 119.219 115.700 -0.144 0.000 2.537 258 S HA 0.249 4.710 4.470 -0.015 0.000 0.286 258 S C -2.520 171.844 174.600 -0.394 0.000 1.299 258 S CA -0.626 57.337 58.200 -0.395 0.000 1.067 258 S CB 0.064 63.131 63.200 -0.221 0.000 0.864 258 S HN 0.417 nan 8.310 nan 0.000 0.494 259 P HA 0.109 nan 4.420 nan 0.000 0.264 259 P C -0.449 176.775 177.300 -0.126 0.000 1.179 259 P CA 0.144 62.987 63.100 -0.429 0.000 0.763 259 P CB 0.358 31.726 31.700 -0.554 0.000 0.806 260 I N 3.136 123.727 120.570 0.034 0.000 2.509 260 I HA 0.509 4.670 4.170 -0.015 0.000 0.293 260 I C -1.188 174.979 176.117 0.083 0.000 1.020 260 I CA -1.015 60.326 61.300 0.068 0.000 1.088 260 I CB 1.057 39.131 38.000 0.122 0.000 1.267 260 I HN 0.162 nan 8.210 nan 0.000 0.430 261 I N 6.928 127.537 120.570 0.065 0.000 2.466 261 I HA 0.360 4.521 4.170 -0.015 0.000 0.289 261 I C -0.888 175.287 176.117 0.096 0.000 1.026 261 I CA -0.513 60.847 61.300 0.099 0.000 1.078 261 I CB 1.990 40.031 38.000 0.067 0.000 1.249 261 I HN 0.525 nan 8.210 nan 0.000 0.429 262 Q N 4.972 124.866 119.800 0.157 0.000 2.337 262 Q HA 0.694 5.025 4.340 -0.015 0.000 0.266 262 Q C -0.922 175.179 176.000 0.168 0.000 1.023 262 Q CA -0.758 55.119 55.803 0.124 0.000 0.829 262 Q CB 2.764 31.637 28.738 0.225 0.000 1.306 262 Q HN 0.776 nan 8.270 nan 0.000 0.449 263 S N 0.005 115.675 115.700 -0.051 0.000 2.625 263 S HA 0.845 5.306 4.470 -0.015 0.000 0.271 263 S C 0.437 174.858 174.600 -0.298 0.000 1.161 263 S CA -0.071 58.132 58.200 0.006 0.000 0.820 263 S CB 1.598 64.880 63.200 0.138 0.000 1.137 263 S HN 0.988 nan 8.310 nan 0.000 0.470 264 G N 2.244 110.898 108.800 -0.244 0.000 2.620 264 G HA2 -0.359 3.592 3.960 -0.015 0.000 0.315 264 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.315 264 G C 0.694 175.226 174.900 -0.613 0.000 1.179 264 G CA 0.776 45.456 45.100 -0.699 0.000 0.971 264 G HN 0.876 nan 8.290 nan 0.000 0.544 265 K N 0.923 121.028 120.400 -0.492 0.000 2.116 265 K HA 0.069 4.380 4.320 -0.015 0.000 0.203 265 K C 1.259 177.644 176.600 -0.359 0.000 1.052 265 K CA 1.227 57.311 56.287 -0.338 0.000 0.952 265 K CB 0.101 32.471 32.500 -0.216 0.000 0.729 265 K HN 0.408 nan 8.250 nan 0.000 0.446 266 K N 0.737 120.844 120.400 -0.489 0.000 2.394 266 K HA 0.225 4.536 4.320 -0.015 0.000 0.260 266 K C -1.558 174.710 176.600 -0.554 0.000 0.967 266 K CA -0.385 55.684 56.287 -0.364 0.000 0.855 266 K CB 0.659 33.042 32.500 -0.194 0.000 1.101 266 K HN -0.261 nan 8.250 nan 0.000 0.433 267 F N 2.613 122.575 119.950 0.021 0.000 2.477 267 F HA 0.301 4.818 4.527 -0.016 0.000 0.335 267 F C -0.297 175.520 175.800 0.028 0.000 1.130 267 F CA -0.947 57.075 58.000 0.038 0.000 0.948 267 F CB 1.733 40.769 39.000 0.059 0.000 1.154 267 F HN 0.441 nan 8.300 nan 0.000 0.439 268 D N 4.212 124.727 120.400 0.192 0.000 2.505 268 D HA 0.314 4.945 4.640 -0.015 0.000 0.250 268 D C 0.088 176.447 176.300 0.098 0.000 1.164 268 D CA -0.251 53.814 54.000 0.109 0.000 0.870 268 D CB 1.364 42.200 40.800 0.060 0.000 1.160 268 D HN 0.537 nan 8.370 nan 0.000 0.549 269 L N 2.523 123.790 121.223 0.073 0.000 2.591 269 L HA 0.235 4.566 4.340 -0.015 0.000 0.228 269 L C 1.175 178.045 176.870 0.001 0.000 1.133 269 L CA 0.092 54.954 54.840 0.036 0.000 0.880 269 L CB -0.010 42.056 42.059 0.011 0.000 1.033 269 L HN 0.064 nan 8.230 nan 0.000 0.450 270 R N -0.070 120.432 120.500 0.004 0.000 2.531 270 R HA 0.083 4.414 4.340 -0.015 0.000 0.273 270 R C 1.494 177.786 176.300 -0.014 0.000 1.070 270 R CA -0.215 55.877 56.100 -0.014 0.000 1.112 270 R CB 1.221 31.515 30.300 -0.009 0.000 1.049 270 R HN -0.061 nan 8.270 nan 0.000 0.508 271 V N -0.765 119.130 119.914 -0.031 0.000 2.867 271 V HA -0.220 3.891 4.120 -0.015 0.000 0.260 271 V C 1.939 178.025 176.094 -0.012 0.000 1.099 271 V CA 1.897 64.177 62.300 -0.034 0.000 1.122 271 V CB -0.645 31.145 31.823 -0.054 0.000 0.708 271 V HN 0.882 nan 8.190 nan 0.000 0.490 272 S N 1.483 117.181 115.700 -0.003 0.000 2.474 272 S HA 0.203 4.665 4.470 -0.015 0.000 0.235 272 S C 1.281 175.888 174.600 0.012 0.000 0.997 272 S CA 0.386 58.590 58.200 0.008 0.000 0.949 272 S CB -0.808 62.395 63.200 0.006 0.000 0.766 272 S HN 1.292 nan 8.310 nan 0.000 0.517 273 A N 2.526 125.354 122.820 0.014 0.000 2.565 273 A HA 0.448 4.760 4.320 -0.015 0.000 0.237 273 A C 0.482 178.083 177.584 0.028 0.000 1.053 273 A CA -0.017 52.034 52.037 0.024 0.000 0.755 273 A CB 0.131 19.154 19.000 0.039 0.000 0.980 273 A HN 0.481 nan 8.150 nan 0.000 0.506 274 R N 1.580 122.094 120.500 0.024 0.000 2.795 274 R HA 0.442 4.773 4.340 -0.015 0.000 0.275 274 R C -0.478 175.829 176.300 0.013 0.000 0.981 274 R CA -0.733 55.380 56.100 0.021 0.000 0.917 274 R CB 1.525 31.830 30.300 0.009 0.000 1.202 274 R HN 0.701 nan 8.270 nan 0.000 0.469 275 S N 1.516 117.220 115.700 0.007 0.000 2.546 275 S HA 0.039 4.500 4.470 -0.015 0.000 0.290 275 S C 0.709 175.298 174.600 -0.018 0.000 1.290 275 S CA 0.141 58.338 58.200 -0.005 0.000 1.069 275 S CB 0.313 63.502 63.200 -0.018 0.000 0.846 275 S HN 0.589 nan 8.310 nan 0.000 0.495 276 T N 1.288 115.827 114.554 -0.026 0.000 2.847 276 T HA 0.301 4.642 4.350 -0.015 0.000 0.279 276 T C 0.529 175.210 174.700 -0.031 0.000 0.984 276 T CA -0.934 61.146 62.100 -0.033 0.000 0.988 276 T CB 0.411 69.250 68.868 -0.049 0.000 1.040 276 T HN 0.428 nan 8.240 nan 0.000 0.528 277 N N 1.261 119.943 118.700 -0.030 0.000 2.375 277 N HA 0.119 4.850 4.740 -0.015 0.000 0.220 277 N C -0.719 174.776 175.510 -0.025 0.000 1.170 277 N CA -0.017 53.017 53.050 -0.027 0.000 0.833 277 N CB -0.118 38.355 38.487 -0.023 0.000 1.069 277 N HN 0.591 nan 8.380 nan 0.000 0.479 278 D N 0.618 121.001 120.400 -0.029 0.000 2.255 278 D HA 0.013 4.644 4.640 -0.015 0.000 0.249 278 D C 0.699 176.992 176.300 -0.012 0.000 1.078 278 D CA -0.318 53.668 54.000 -0.024 0.000 0.896 278 D CB 1.276 42.051 40.800 -0.040 0.000 1.194 278 D HN 0.072 nan 8.370 nan 0.000 0.429 279 Q N 1.571 121.371 119.800 -0.000 0.000 2.283 279 Q HA -0.009 4.323 4.340 -0.015 0.000 0.301 279 Q C -0.705 175.310 176.000 0.025 0.000 1.063 279 Q CA -0.280 55.526 55.803 0.004 0.000 0.952 279 Q CB 0.341 29.082 28.738 0.007 0.000 1.166 279 Q HN 0.379 nan 8.270 nan 0.000 0.381 280 L N 5.442 126.669 121.223 0.007 0.000 2.593 280 L HA 0.021 4.352 4.340 -0.015 0.000 0.287 280 L C -1.201 175.701 176.870 0.054 0.000 1.243 280 L CA 1.048 55.901 54.840 0.021 0.000 0.890 280 L CB -0.039 42.006 42.059 -0.024 0.000 1.134 280 L HN 0.755 nan 8.230 nan 0.000 0.502 281 Y N 4.134 124.407 120.300 -0.044 0.000 2.478 281 Y HA 0.489 5.029 4.550 -0.017 0.000 0.329 281 Y C 0.925 176.807 175.900 -0.031 0.000 0.967 281 Y CA -0.638 57.441 58.100 -0.035 0.000 1.255 281 Y CB 1.147 39.595 38.460 -0.020 0.000 1.103 281 Y HN 0.717 nan 8.280 nan 0.000 0.497 282 G N 5.706 114.325 108.800 -0.303 0.000 3.471 282 G HA2 0.050 4.002 3.960 -0.015 0.000 0.254 282 G HA3 0.050 4.002 3.960 -0.015 0.000 0.254 282 G C -0.389 174.378 174.900 -0.221 0.000 1.199 282 G CA -0.120 44.823 45.100 -0.262 0.000 1.683 282 G HN 0.598 nan 8.290 nan 0.000 0.625 283 N N -0.543 118.121 118.700 -0.059 0.000 2.745 283 N HA 0.467 5.198 4.740 -0.015 0.000 0.256 283 N C 0.455 176.136 175.510 0.284 0.000 1.268 283 N CA 0.589 53.684 53.050 0.076 0.000 0.887 283 N CB 1.707 40.181 38.487 -0.023 0.000 1.575 283 N HN 0.612 nan 8.380 nan 0.000 0.496 284 G N 1.027 109.947 108.800 0.199 0.000 2.525 284 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.248 284 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.248 284 G C -0.451 174.557 174.900 0.180 0.000 1.238 284 G CA 0.050 45.257 45.100 0.177 0.000 0.926 284 G HN 0.776 nan 8.290 nan 0.000 0.574 285 C N 0.913 120.336 119.300 0.204 0.000 2.463 285 C HA 0.681 5.132 4.460 -0.015 0.000 0.380 285 C C 0.605 175.808 174.990 0.354 0.000 1.264 285 C CA -0.474 58.651 59.018 0.179 0.000 2.161 285 C CB -0.060 27.686 27.740 0.010 0.000 2.515 285 C HN 0.527 nan 8.230 nan 0.000 0.565 286 I N 4.191 124.955 120.570 0.325 0.000 2.410 286 I HA 0.372 4.533 4.170 -0.015 0.000 0.286 286 I C -0.296 176.035 176.117 0.357 0.000 1.009 286 I CA -0.226 61.308 61.300 0.391 0.000 1.111 286 I CB 1.102 39.331 38.000 0.381 0.000 1.262 286 I HN 0.505 nan 8.210 nan 0.000 0.443 287 L N 5.531 126.967 121.223 0.355 0.000 2.289 287 L HA 0.763 5.094 4.340 -0.015 0.000 0.285 287 L C 0.266 177.293 176.870 0.262 0.000 1.049 287 L CA -0.535 54.458 54.840 0.254 0.000 0.804 287 L CB 1.637 43.842 42.059 0.243 0.000 1.195 287 L HN 0.676 nan 8.230 nan 0.000 0.428 288 A N 2.358 125.325 122.820 0.244 0.000 2.374 288 A HA 0.789 5.100 4.320 -0.015 0.000 0.305 288 A C -0.673 177.035 177.584 0.207 0.000 1.053 288 A CA -0.432 51.765 52.037 0.267 0.000 0.726 288 A CB 1.601 20.877 19.000 0.459 0.000 1.229 288 A HN 0.598 nan 8.150 nan 0.000 0.431 289 S N 0.524 116.343 115.700 0.199 0.000 2.561 289 S HA 0.634 5.095 4.470 -0.015 0.000 0.303 289 S C -0.719 174.003 174.600 0.204 0.000 1.110 289 S CA -0.453 57.891 58.200 0.240 0.000 1.034 289 S CB 1.069 64.455 63.200 0.310 0.000 1.010 289 S HN 0.818 nan 8.310 nan 0.000 0.482 290 C N 1.755 121.176 119.300 0.202 0.000 2.634 290 C HA 0.972 5.423 4.460 -0.015 0.000 0.313 290 C C 0.598 175.680 174.990 0.154 0.000 1.198 290 C CA -0.700 58.399 59.018 0.136 0.000 1.605 290 C CB 1.286 29.184 27.740 0.265 0.000 2.196 290 C HN 1.057 nan 8.230 nan 0.000 0.486 291 G N 2.857 111.671 108.800 0.023 0.000 2.378 291 G HA2 0.492 4.443 3.960 -0.015 0.000 0.291 291 G HA3 0.492 4.443 3.960 -0.015 0.000 0.291 291 G C -0.982 173.921 174.900 0.004 0.000 1.421 291 G CA -0.110 45.010 45.100 0.034 0.000 1.154 291 G HN 0.550 nan 8.290 nan 0.000 0.590 292 I N 1.844 122.388 120.570 -0.043 0.000 2.396 292 I HA 0.440 4.601 4.170 -0.015 0.000 0.292 292 I C 0.540 176.623 176.117 -0.056 0.000 0.999 292 I CA -0.672 60.478 61.300 -0.250 0.000 1.310 292 I CB 1.646 39.465 38.000 -0.303 0.000 1.404 292 I HN 0.649 nan 8.210 nan 0.000 0.496 293 R N 5.639 126.099 120.500 -0.065 0.000 2.514 293 R HA 0.525 4.856 4.340 -0.015 0.000 0.301 293 R C -1.695 174.658 176.300 0.087 0.000 0.962 293 R CA -0.742 55.386 56.100 0.048 0.000 0.882 293 R CB 1.475 31.812 30.300 0.061 0.000 1.143 293 R HN 0.465 nan 8.270 nan 0.000 0.452 294 Y N 3.133 123.454 120.300 0.034 0.000 2.350 294 Y HA 0.218 4.756 4.550 -0.019 0.000 0.338 294 Y C -0.195 175.694 175.900 -0.018 0.000 0.961 294 Y CA -1.047 57.071 58.100 0.029 0.000 1.100 294 Y CB 1.566 40.104 38.460 0.130 0.000 1.179 294 Y HN 1.004 nan 8.280 nan 0.000 0.454 295 N N 4.551 122.668 118.700 -0.971 0.000 2.716 295 N HA -0.303 4.428 4.740 -0.015 0.000 0.250 295 N C -0.268 174.959 175.510 -0.471 0.000 1.033 295 N CA 1.585 54.117 53.050 -0.864 0.000 0.727 295 N CB -1.058 36.659 38.487 -1.282 0.000 0.950 295 N HN 0.899 nan 8.380 nan 0.000 0.541 296 N N -3.701 114.795 118.700 -0.341 0.000 2.972 296 N HA -0.263 4.468 4.740 -0.015 0.000 0.225 296 N C -0.999 174.294 175.510 -0.363 0.000 0.883 296 N CA 1.472 54.326 53.050 -0.327 0.000 1.010 296 N CB -1.407 36.821 38.487 -0.433 0.000 1.052 296 N HN 0.561 nan 8.380 nan 0.000 0.598 297 Y N 1.178 121.426 120.300 -0.086 0.000 2.383 297 Y HA 0.315 4.857 4.550 -0.015 0.000 0.344 297 Y C 1.115 177.053 175.900 0.063 0.000 0.986 297 Y CA -0.529 57.577 58.100 0.010 0.000 1.175 297 Y CB 0.819 39.325 38.460 0.077 0.000 1.152 297 Y HN 0.026 nan 8.280 nan 0.000 0.511 298 C N 2.116 121.510 119.300 0.157 0.000 2.534 298 C HA 0.644 5.095 4.460 -0.015 0.000 0.385 298 C C 0.491 175.601 174.990 0.201 0.000 1.264 298 C CA -0.288 58.827 59.018 0.162 0.000 2.342 298 C CB 0.446 28.279 27.740 0.154 0.000 2.564 298 C HN 0.876 nan 8.230 nan 0.000 0.603 299 S N 0.726 116.546 115.700 0.200 0.000 2.685 299 S HA 0.651 5.112 4.470 -0.015 0.000 0.282 299 S C -1.199 173.565 174.600 0.273 0.000 1.159 299 S CA -0.592 57.739 58.200 0.218 0.000 0.833 299 S CB 1.865 65.174 63.200 0.181 0.000 1.151 299 S HN 0.822 nan 8.310 nan 0.000 0.485 300 N N 0.583 119.455 118.700 0.287 0.000 2.371 300 N HA 0.614 5.345 4.740 -0.015 0.000 0.280 300 N C -1.906 173.763 175.510 0.264 0.000 1.084 300 N CA -0.407 52.851 53.050 0.347 0.000 0.892 300 N CB 1.293 40.061 38.487 0.468 0.000 1.653 300 N HN 0.686 nan 8.380 nan 0.000 0.480 301 I N 1.592 122.317 120.570 0.259 0.000 2.722 301 I HA 0.575 4.736 4.170 -0.015 0.000 0.295 301 I C -1.306 174.930 176.117 0.198 0.000 1.161 301 I CA -0.316 61.111 61.300 0.213 0.000 1.032 301 I CB 2.211 40.336 38.000 0.208 0.000 1.244 301 I HN 0.489 nan 8.210 nan 0.000 0.421 302 T N 6.234 120.874 114.554 0.143 0.000 2.921 302 T HA 0.596 4.937 4.350 -0.015 0.000 0.297 302 T C -0.906 173.822 174.700 0.046 0.000 1.013 302 T CA -0.705 61.458 62.100 0.105 0.000 0.990 302 T CB 1.500 70.412 68.868 0.073 0.000 1.023 302 T HN 0.422 nan 8.240 nan 0.000 0.447 303 R N 1.484 121.978 120.500 -0.009 0.000 2.750 303 R HA 0.639 4.970 4.340 -0.015 0.000 0.281 303 R C -0.811 175.292 176.300 -0.329 0.000 0.972 303 R CA -0.776 55.201 56.100 -0.205 0.000 0.912 303 R CB 1.974 32.055 30.300 -0.366 0.000 1.187 303 R HN 0.547 nan 8.270 nan 0.000 0.464 304 T N 3.062 117.429 114.554 -0.311 0.000 2.749 304 T HA 0.517 4.858 4.350 -0.015 0.000 0.287 304 T C -0.361 174.035 174.700 -0.507 0.000 0.970 304 T CA -0.238 61.716 62.100 -0.243 0.000 0.980 304 T CB 0.217 69.093 68.868 0.014 0.000 0.924 304 T HN 0.195 nan 8.240 nan 0.000 0.456 305 F N 2.459 122.459 119.950 0.082 0.000 2.422 305 F HA 0.568 5.085 4.527 -0.017 0.000 0.333 305 F C 0.145 175.969 175.800 0.040 0.000 1.095 305 F CA -1.247 56.810 58.000 0.094 0.000 1.038 305 F CB 1.045 40.189 39.000 0.240 0.000 1.156 305 F HN 0.195 nan 8.300 nan 0.000 0.483 306 L N 4.783 126.084 121.223 0.130 0.000 2.319 306 L HA 0.511 4.842 4.340 -0.015 0.000 0.281 306 L C -0.756 176.134 176.870 0.034 0.000 1.005 306 L CA -0.400 54.444 54.840 0.007 0.000 0.828 306 L CB 1.314 43.281 42.059 -0.153 0.000 1.227 306 L HN 0.545 nan 8.230 nan 0.000 0.415 307 I N 3.498 124.122 120.570 0.091 0.000 2.330 307 I HA 0.203 4.364 4.170 -0.015 0.000 0.286 307 I C -0.362 175.779 176.117 0.041 0.000 1.025 307 I CA -0.489 60.875 61.300 0.107 0.000 1.197 307 I CB 0.979 39.091 38.000 0.186 0.000 1.358 307 I HN 0.641 nan 8.210 nan 0.000 0.467 308 D N 5.182 125.535 120.400 -0.077 0.000 2.737 308 D HA -0.112 4.519 4.640 -0.015 0.000 0.238 308 D C -2.065 174.281 176.300 0.077 0.000 1.157 308 D CA 0.212 54.254 54.000 0.070 0.000 0.694 308 D CB -0.613 40.288 40.800 0.168 0.000 1.021 308 D HN 0.338 nan 8.370 nan 0.000 0.420 309 P HA 0.040 nan 4.420 nan 0.000 0.269 309 P C 0.443 177.768 177.300 0.042 0.000 1.215 309 P CA -0.153 62.949 63.100 0.003 0.000 0.780 309 P CB 0.828 32.514 31.700 -0.024 0.000 0.898 310 S N 0.563 116.252 115.700 -0.020 0.000 2.634 310 S HA 0.071 4.532 4.470 -0.015 0.000 0.261 310 S C 1.292 175.894 174.600 0.004 0.000 1.271 310 S CA -0.180 58.019 58.200 -0.001 0.000 0.985 310 S CB 0.607 63.791 63.200 -0.027 0.000 0.968 310 S HN 0.393 nan 8.310 nan 0.000 0.568 311 E N 1.077 121.289 120.200 0.020 0.000 2.077 311 E HA -0.168 4.173 4.350 -0.015 0.000 0.193 311 E C 2.179 178.795 176.600 0.027 0.000 0.989 311 E CA 1.746 58.163 56.400 0.028 0.000 0.800 311 E CB -0.405 29.311 29.700 0.026 0.000 0.746 311 E HN 0.821 nan 8.360 nan 0.000 0.452 312 E N 0.272 120.485 120.200 0.022 0.000 2.106 312 E HA -0.213 4.128 4.350 -0.015 0.000 0.192 312 E C 2.102 178.736 176.600 0.056 0.000 0.984 312 E CA 1.085 57.514 56.400 0.048 0.000 0.806 312 E CB -0.515 29.231 29.700 0.076 0.000 0.750 312 E HN 0.342 nan 8.360 nan 0.000 0.458 313 M N 1.049 120.604 119.600 -0.076 0.000 2.065 313 M HA -0.150 4.321 4.480 -0.015 0.000 0.259 313 M C 2.621 178.943 176.300 0.036 0.000 1.071 313 M CA 2.188 57.378 55.300 -0.184 0.000 1.109 313 M CB -0.433 31.923 32.600 -0.408 0.000 1.313 313 M HN 0.277 nan 8.290 nan 0.000 0.408 314 A N 0.603 123.447 122.820 0.041 0.000 1.908 314 A HA -0.219 4.093 4.320 -0.015 0.000 0.218 314 A C 1.694 179.374 177.584 0.159 0.000 1.181 314 A CA 2.326 54.429 52.037 0.110 0.000 0.627 314 A CB -1.290 17.761 19.000 0.085 0.000 0.818 314 A HN 0.653 nan 8.150 nan 0.000 0.445 315 N N -0.134 118.633 118.700 0.112 0.000 2.058 315 N HA -0.182 4.549 4.740 -0.015 0.000 0.191 315 N C 1.627 177.219 175.510 0.137 0.000 1.037 315 N CA 1.577 54.690 53.050 0.105 0.000 0.848 315 N CB -0.356 38.166 38.487 0.059 0.000 1.021 315 N HN 0.651 nan 8.380 nan 0.000 0.422 316 N N -0.337 118.450 118.700 0.145 0.000 2.205 316 N HA -0.205 4.526 4.740 -0.015 0.000 0.186 316 N C 1.545 177.203 175.510 0.246 0.000 1.015 316 N CA 0.642 53.794 53.050 0.169 0.000 0.862 316 N CB -0.122 38.471 38.487 0.176 0.000 0.986 316 N HN 0.289 nan 8.380 nan 0.000 0.429 317 Y N 2.159 122.549 120.300 0.150 0.000 2.181 317 Y HA -0.223 4.318 4.550 -0.015 0.000 0.288 317 Y C 1.711 177.688 175.900 0.128 0.000 1.146 317 Y CA 1.513 59.694 58.100 0.135 0.000 1.164 317 Y CB -0.215 38.292 38.460 0.078 0.000 0.982 317 Y HN 0.047 nan 8.280 nan 0.000 0.515 318 D N -0.303 120.153 120.400 0.092 0.000 2.123 318 D HA -0.254 4.377 4.640 -0.015 0.000 0.196 318 D C 2.041 178.354 176.300 0.022 0.000 0.992 318 D CA 1.651 55.665 54.000 0.025 0.000 0.833 318 D CB -0.841 40.018 40.800 0.098 0.000 0.954 318 D HN 0.480 nan 8.370 nan 0.000 0.455 319 F N 0.872 120.804 119.950 -0.031 0.000 2.186 319 F HA -0.142 4.376 4.527 -0.015 0.000 0.299 319 F C 2.117 177.947 175.800 0.051 0.000 1.090 319 F CA 0.590 58.587 58.000 -0.006 0.000 1.307 319 F CB -0.045 38.926 39.000 -0.049 0.000 1.019 319 F HN -0.110 nan 8.300 nan 0.000 0.489 320 L N 0.250 121.457 121.223 -0.026 0.000 2.131 320 L HA -0.184 4.147 4.340 -0.015 0.000 0.210 320 L C 2.001 178.814 176.870 -0.094 0.000 1.092 320 L CA 1.582 56.442 54.840 0.033 0.000 0.759 320 L CB -0.573 41.530 42.059 0.073 0.000 0.903 320 L HN 0.235 nan 8.230 nan 0.000 0.435 321 L N -1.607 119.460 121.223 -0.260 0.000 2.044 321 L HA -0.166 4.165 4.340 -0.015 0.000 0.205 321 L C 2.315 179.113 176.870 -0.120 0.000 1.075 321 L CA 1.664 56.383 54.840 -0.202 0.000 0.747 321 L CB -0.873 41.042 42.059 -0.240 0.000 0.903 321 L HN 0.233 nan 8.230 nan 0.000 0.435 322 T N 0.325 114.788 114.554 -0.151 0.000 2.833 322 T HA -0.174 4.168 4.350 -0.015 0.000 0.269 322 T C 1.785 176.369 174.700 -0.192 0.000 1.054 322 T CA 1.055 63.081 62.100 -0.122 0.000 1.135 322 T CB -0.171 68.668 68.868 -0.048 0.000 0.869 322 T HN 0.100 nan 8.240 nan 0.000 0.466 323 L N 1.200 122.211 121.223 -0.353 0.000 2.027 323 L HA -0.034 4.297 4.340 -0.015 0.000 0.206 323 L C 2.572 179.330 176.870 -0.187 0.000 1.074 323 L CA 1.826 56.444 54.840 -0.369 0.000 0.745 323 L CB -0.757 40.977 42.059 -0.542 0.000 0.898 323 L HN 0.197 nan 8.230 nan 0.000 0.433 324 Q N -0.450 119.423 119.800 0.122 0.000 2.096 324 Q HA -0.297 4.034 4.340 -0.015 0.000 0.204 324 Q C 2.367 178.445 176.000 0.129 0.000 0.982 324 Q CA 2.106 58.090 55.803 0.300 0.000 0.850 324 Q CB -0.147 28.829 28.738 0.398 0.000 0.901 324 Q HN 0.550 nan 8.270 nan 0.000 0.422 325 K N 0.124 120.551 120.400 0.045 0.000 2.063 325 K HA -0.250 4.061 4.320 -0.015 0.000 0.208 325 K C 1.970 178.528 176.600 -0.070 0.000 1.048 325 K CA 1.697 57.996 56.287 0.020 0.000 0.928 325 K CB -0.047 32.441 32.500 -0.021 0.000 0.713 325 K HN 0.087 nan 8.250 nan 0.000 0.442 326 E N 1.054 121.130 120.200 -0.206 0.000 2.038 326 E HA -0.176 4.165 4.350 -0.015 0.000 0.195 326 E C 1.784 178.207 176.600 -0.296 0.000 1.000 326 E CA 1.634 57.807 56.400 -0.378 0.000 0.803 326 E CB -0.210 28.960 29.700 -0.884 0.000 0.750 326 E HN 0.365 nan 8.360 nan 0.000 0.448 327 I N -0.355 120.063 120.570 -0.253 0.000 2.076 327 I HA -0.294 3.867 4.170 -0.015 0.000 0.237 327 I C 2.310 178.350 176.117 -0.128 0.000 1.059 327 I CA 1.282 62.466 61.300 -0.194 0.000 1.317 327 I CB -0.438 37.467 38.000 -0.159 0.000 1.037 327 I HN 0.052 nan 8.210 nan 0.000 0.398 328 V N 0.332 120.210 119.914 -0.061 0.000 2.407 328 V HA -0.245 3.866 4.120 -0.015 0.000 0.248 328 V C 2.421 178.481 176.094 -0.057 0.000 1.055 328 V CA 2.393 64.651 62.300 -0.071 0.000 1.049 328 V CB -0.940 30.847 31.823 -0.059 0.000 0.662 328 V HN 0.498 nan 8.190 nan 0.000 0.455 329 T N -0.329 114.204 114.554 -0.034 0.000 2.851 329 T HA -0.073 4.268 4.350 -0.015 0.000 0.262 329 T C 1.561 176.226 174.700 -0.059 0.000 1.043 329 T CA 1.792 63.875 62.100 -0.030 0.000 1.140 329 T CB -0.191 68.665 68.868 -0.020 0.000 0.872 329 T HN 0.589 nan 8.240 nan 0.000 0.446 330 N N -0.781 117.861 118.700 -0.098 0.000 2.297 330 N HA 0.370 5.101 4.740 -0.015 0.000 0.208 330 N C 1.329 176.774 175.510 -0.109 0.000 1.176 330 N CA 0.034 53.023 53.050 -0.103 0.000 0.882 330 N CB 0.768 39.177 38.487 -0.129 0.000 1.134 330 N HN 0.196 nan 8.380 nan 0.000 0.489 331 I N 0.165 120.655 120.570 -0.134 0.000 2.947 331 I HA 0.066 4.227 4.170 -0.015 0.000 0.263 331 I C 0.272 176.318 176.117 -0.117 0.000 1.130 331 I CA 0.078 61.302 61.300 -0.128 0.000 1.448 331 I CB 0.320 38.222 38.000 -0.163 0.000 1.222 331 I HN 0.015 nan 8.210 nan 0.000 0.453 332 L N 3.890 125.029 121.223 -0.140 0.000 2.400 332 L HA 0.096 4.427 4.340 -0.015 0.000 0.262 332 L C -0.135 176.664 176.870 -0.118 0.000 1.309 332 L CA 0.730 55.464 54.840 -0.176 0.000 1.186 332 L CB -0.887 41.027 42.059 -0.242 0.000 1.375 332 L HN -0.007 nan 8.230 nan 0.000 0.433 333 K N 4.813 125.166 120.400 -0.078 0.000 2.221 333 K HA 0.550 4.861 4.320 -0.015 0.000 0.258 333 K C -2.563 174.039 176.600 0.002 0.000 0.944 333 K CA -2.148 54.120 56.287 -0.033 0.000 0.823 333 K CB 1.375 33.859 32.500 -0.027 0.000 1.113 333 K HN 0.111 nan 8.250 nan 0.000 0.431 334 P HA -0.001 nan 4.420 nan 0.000 0.265 334 P C 0.687 178.014 177.300 0.044 0.000 1.193 334 P CA 0.680 63.817 63.100 0.061 0.000 0.765 334 P CB 0.526 32.263 31.700 0.062 0.000 0.823 335 G N 1.656 110.490 108.800 0.057 0.000 2.259 335 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.217 335 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.217 335 G C 0.351 175.266 174.900 0.025 0.000 1.001 335 G CA -0.384 44.739 45.100 0.038 0.000 0.627 335 G HN 0.603 nan 8.290 nan 0.000 0.501 336 R N 1.849 122.364 120.500 0.024 0.000 2.459 336 R HA 0.618 4.949 4.340 -0.015 0.000 0.281 336 R C 1.129 177.432 176.300 0.004 0.000 1.050 336 R CA 0.634 56.738 56.100 0.006 0.000 1.055 336 R CB 0.701 30.996 30.300 -0.007 0.000 1.045 336 R HN 0.408 nan 8.270 nan 0.000 0.495 337 T N 0.174 114.712 114.554 -0.026 0.000 2.874 337 T HA 0.282 4.623 4.350 -0.015 0.000 0.281 337 T C -1.816 172.855 174.700 -0.048 0.000 0.994 337 T CA -1.689 60.366 62.100 -0.075 0.000 1.015 337 T CB 1.224 70.034 68.868 -0.098 0.000 1.028 337 T HN 0.317 nan 8.240 nan 0.000 0.523 338 P HA -0.091 nan 4.420 nan 0.000 0.216 338 P C 1.519 178.825 177.300 0.010 0.000 1.150 338 P CA 1.107 64.200 63.100 -0.012 0.000 0.843 338 P CB 0.088 31.748 31.700 -0.066 0.000 0.787 339 K N 0.317 120.700 120.400 -0.029 0.000 2.057 339 K HA -0.181 4.130 4.320 -0.015 0.000 0.207 339 K C 1.898 178.532 176.600 0.056 0.000 1.049 339 K CA 1.518 57.816 56.287 0.018 0.000 0.931 339 K CB -0.234 32.259 32.500 -0.011 0.000 0.714 339 K HN 0.089 nan 8.250 nan 0.000 0.440 340 E N 0.141 120.353 120.200 0.020 0.000 2.077 340 E HA -0.159 4.182 4.350 -0.015 0.000 0.193 340 E C 2.028 178.638 176.600 0.017 0.000 0.989 340 E CA 1.315 57.725 56.400 0.017 0.000 0.800 340 E CB 0.036 29.735 29.700 -0.001 0.000 0.746 340 E HN 0.094 nan 8.360 nan 0.000 0.452 341 V N 0.689 120.611 119.914 0.014 0.000 2.261 341 V HA -0.287 3.824 4.120 -0.015 0.000 0.246 341 V C 2.045 178.150 176.094 0.019 0.000 1.047 341 V CA 1.969 64.264 62.300 -0.008 0.000 1.015 341 V CB -0.556 31.244 31.823 -0.037 0.000 0.642 341 V HN 0.305 nan 8.190 nan 0.000 0.446 342 Y N 1.021 121.305 120.300 -0.026 0.000 2.145 342 Y HA -0.238 4.303 4.550 -0.015 0.000 0.286 342 Y C 2.601 178.512 175.900 0.018 0.000 1.145 342 Y CA 2.151 60.255 58.100 0.007 0.000 1.148 342 Y CB -0.129 38.340 38.460 0.014 0.000 0.981 342 Y HN 0.348 nan 8.280 nan 0.000 0.507 343 E N -0.875 119.406 120.200 0.135 0.000 2.110 343 E HA -0.193 4.149 4.350 -0.015 0.000 0.193 343 E C 2.274 178.859 176.600 -0.026 0.000 0.988 343 E CA 1.379 57.817 56.400 0.064 0.000 0.804 343 E CB -0.174 29.572 29.700 0.076 0.000 0.745 343 E HN 0.369 nan 8.360 nan 0.000 0.458 344 S N 0.230 115.908 115.700 -0.037 0.000 2.402 344 S HA -0.093 4.368 4.470 -0.015 0.000 0.229 344 S C 2.144 176.695 174.600 -0.082 0.000 1.021 344 S CA 0.531 58.703 58.200 -0.048 0.000 0.974 344 S CB 0.034 63.204 63.200 -0.049 0.000 0.800 344 S HN 0.059 nan 8.310 nan 0.000 0.484 345 V N 2.427 122.241 119.914 -0.167 0.000 2.307 345 V HA -0.141 3.970 4.120 -0.015 0.000 0.245 345 V C 2.195 178.135 176.094 -0.257 0.000 1.045 345 V CA 1.249 63.402 62.300 -0.245 0.000 1.024 345 V CB -0.548 31.062 31.823 -0.354 0.000 0.651 345 V HN 0.415 nan 8.190 nan 0.000 0.449 346 I N 0.153 120.538 120.570 -0.307 0.000 2.208 346 I HA -0.254 3.907 4.170 -0.015 0.000 0.245 346 I C 2.510 178.562 176.117 -0.109 0.000 1.097 346 I CA 1.815 62.982 61.300 -0.222 0.000 1.363 346 I CB -1.182 36.743 38.000 -0.125 0.000 1.051 346 I HN 0.514 nan 8.210 nan 0.000 0.413 347 E N 0.230 120.392 120.200 -0.062 0.000 2.077 347 E HA -0.289 4.052 4.350 -0.015 0.000 0.193 347 E C 2.420 179.014 176.600 -0.010 0.000 0.989 347 E CA 1.317 57.702 56.400 -0.026 0.000 0.800 347 E CB -0.317 29.381 29.700 -0.004 0.000 0.746 347 E HN 0.494 nan 8.360 nan 0.000 0.452 348 Y N 0.918 121.156 120.300 -0.103 0.000 2.145 348 Y HA -0.210 4.331 4.550 -0.015 0.000 0.286 348 Y C 1.977 177.855 175.900 -0.037 0.000 1.145 348 Y CA 2.017 60.071 58.100 -0.076 0.000 1.148 348 Y CB -0.076 38.321 38.460 -0.106 0.000 0.981 348 Y HN 0.040 nan 8.280 nan 0.000 0.507 349 I N 0.159 120.680 120.570 -0.082 0.000 2.286 349 I HA -0.286 3.875 4.170 -0.015 0.000 0.248 349 I C 2.225 178.235 176.117 -0.179 0.000 1.115 349 I CA 1.661 62.910 61.300 -0.085 0.000 1.392 349 I CB -0.472 37.484 38.000 -0.075 0.000 1.065 349 I HN 0.303 nan 8.210 nan 0.000 0.418 350 E N 1.219 121.333 120.200 -0.144 0.000 2.118 350 E HA -0.260 4.081 4.350 -0.015 0.000 0.195 350 E C 1.963 178.471 176.600 -0.153 0.000 0.992 350 E CA 1.456 57.781 56.400 -0.125 0.000 0.804 350 E CB 0.039 29.692 29.700 -0.079 0.000 0.741 350 E HN 0.509 nan 8.360 nan 0.000 0.458 351 K N -0.676 119.610 120.400 -0.190 0.000 2.404 351 K HA 0.062 4.373 4.320 -0.015 0.000 0.194 351 K C 1.262 177.719 176.600 -0.238 0.000 1.023 351 K CA 1.201 57.378 56.287 -0.183 0.000 1.094 351 K CB 0.604 33.022 32.500 -0.137 0.000 0.841 351 K HN 0.061 nan 8.250 nan 0.000 0.523 352 T N -2.336 112.025 114.554 -0.321 0.000 3.174 352 T HA 0.247 4.588 4.350 -0.015 0.000 0.252 352 T C 0.630 175.129 174.700 -0.334 0.000 0.984 352 T CA -0.448 61.469 62.100 -0.305 0.000 1.113 352 T CB 0.157 68.808 68.868 -0.362 0.000 1.088 352 T HN -0.066 nan 8.240 nan 0.000 0.442 353 K N 2.128 122.254 120.400 -0.456 0.000 3.146 353 K HA 0.296 4.607 4.320 -0.015 0.000 0.168 353 K C -2.373 173.995 176.600 -0.386 0.000 1.075 353 K CA -1.753 54.196 56.287 -0.563 0.000 0.843 353 K CB 1.927 33.731 32.500 -1.160 0.000 1.002 353 K HN 0.189 nan 8.250 nan 0.000 0.597 354 P HA -0.249 nan 4.420 nan 0.000 0.216 354 P C 1.099 178.319 177.300 -0.134 0.000 1.150 354 P CA 1.439 64.442 63.100 -0.163 0.000 0.843 354 P CB 0.329 31.955 31.700 -0.124 0.000 0.787 355 E N 0.597 120.704 120.200 -0.155 0.000 2.338 355 E HA -0.114 4.228 4.350 -0.015 0.000 0.197 355 E C 1.874 178.408 176.600 -0.109 0.000 1.007 355 E CA 0.696 57.027 56.400 -0.116 0.000 0.849 355 E CB -1.110 28.520 29.700 -0.117 0.000 0.774 355 E HN 0.331 nan 8.360 nan 0.000 0.506 356 L N 0.732 121.851 121.223 -0.173 0.000 2.492 356 L HA 0.004 4.335 4.340 -0.015 0.000 0.223 356 L C 2.374 179.338 176.870 0.156 0.000 1.132 356 L CA -0.054 54.708 54.840 -0.130 0.000 0.850 356 L CB -0.037 41.711 42.059 -0.518 0.000 0.966 356 L HN -0.054 nan 8.230 nan 0.000 0.454 357 V N 1.013 120.979 119.914 0.087 0.000 2.282 357 V HA -0.208 3.903 4.120 -0.015 0.000 0.249 357 V C -0.086 176.137 176.094 0.216 0.000 1.057 357 V CA 2.090 64.477 62.300 0.144 0.000 1.032 357 V CB -1.518 30.334 31.823 0.048 0.000 0.645 357 V HN 0.398 nan 8.190 nan 0.000 0.447 358 P HA -0.080 nan 4.420 nan 0.000 0.222 358 P C 0.865 178.280 177.300 0.191 0.000 1.147 358 P CA 1.262 64.449 63.100 0.146 0.000 0.790 358 P CB -0.212 31.541 31.700 0.087 0.000 0.780 359 N N -1.885 116.981 118.700 0.277 0.000 2.422 359 N HA 0.051 4.782 4.740 -0.015 0.000 0.181 359 N C 0.305 176.042 175.510 0.378 0.000 1.080 359 N CA -0.129 53.110 53.050 0.314 0.000 0.893 359 N CB -0.395 38.288 38.487 0.328 0.000 0.973 359 N HN 0.133 nan 8.380 nan 0.000 0.456 360 F N 2.250 122.312 119.950 0.188 0.000 2.496 360 F HA 0.003 4.522 4.527 -0.013 0.000 0.344 360 F C 1.173 176.943 175.800 -0.051 0.000 1.155 360 F CA -0.783 57.128 58.000 -0.149 0.000 1.302 360 F CB 0.541 39.473 39.000 -0.113 0.000 1.159 360 F HN -0.005 nan 8.300 nan 0.000 0.595 361 T N 2.346 116.448 114.554 -0.753 0.000 2.903 361 T HA 0.069 4.410 4.350 -0.015 0.000 0.314 361 T C 0.733 175.241 174.700 -0.319 0.000 1.078 361 T CA -0.859 60.944 62.100 -0.495 0.000 1.114 361 T CB 0.822 69.381 68.868 -0.515 0.000 0.987 361 T HN 0.517 nan 8.240 nan 0.000 0.548 362 K N 1.663 121.976 120.400 -0.145 0.000 2.487 362 K HA 0.096 4.408 4.320 -0.015 0.000 0.192 362 K C 0.774 177.196 176.600 -0.296 0.000 1.027 362 K CA 0.226 56.437 56.287 -0.125 0.000 1.054 362 K CB -0.459 31.964 32.500 -0.129 0.000 0.824 362 K HN 0.877 nan 8.250 nan 0.000 0.510 363 N N -0.426 118.197 118.700 -0.128 0.000 2.610 363 N HA 0.185 4.916 4.740 -0.015 0.000 0.264 363 N C 0.022 175.576 175.510 0.074 0.000 1.348 363 N CA -0.623 52.400 53.050 -0.044 0.000 0.819 363 N CB 1.423 39.848 38.487 -0.102 0.000 1.521 363 N HN -0.087 nan 8.380 nan 0.000 0.497 364 I N -3.760 116.912 120.570 0.169 0.000 3.877 364 I HA 0.543 4.705 4.170 -0.015 0.000 0.332 364 I C 0.509 176.705 176.117 0.132 0.000 1.525 364 I CA -0.298 61.107 61.300 0.175 0.000 1.146 364 I CB -0.254 37.856 38.000 0.183 0.000 1.137 364 I HN 0.912 nan 8.210 nan 0.000 0.424 365 G N 1.729 110.566 108.800 0.062 0.000 2.265 365 G HA2 0.139 4.090 3.960 -0.015 0.000 0.246 365 G HA3 0.139 4.090 3.960 -0.015 0.000 0.246 365 G C -0.735 174.178 174.900 0.022 0.000 1.299 365 G CA -0.128 44.988 45.100 0.027 0.000 1.117 365 G HN 0.897 nan 8.290 nan 0.000 0.485 366 S N -1.599 114.117 115.700 0.027 0.000 2.615 366 S HA 0.702 5.163 4.470 -0.015 0.000 0.269 366 S C -0.760 173.875 174.600 0.059 0.000 1.161 366 S CA -0.021 58.209 58.200 0.049 0.000 0.817 366 S CB 1.687 64.843 63.200 -0.073 0.000 1.131 366 S HN 2.076 nan 8.310 nan 0.000 0.467 367 L N 1.510 122.663 121.223 -0.116 0.000 2.525 367 L HA 0.481 4.812 4.340 -0.015 0.000 0.278 367 L C -0.311 176.378 176.870 -0.302 0.000 1.218 367 L CA 0.534 55.060 54.840 -0.523 0.000 0.878 367 L CB -0.034 41.580 42.059 -0.742 0.000 1.127 367 L HN 0.741 nan 8.230 nan 0.000 0.492 368 I N 3.528 123.920 120.570 -0.297 0.000 2.740 368 I HA 0.817 4.978 4.170 -0.015 0.000 0.303 368 I C 0.246 176.301 176.117 -0.102 0.000 1.044 368 I CA 0.146 61.358 61.300 -0.148 0.000 1.064 368 I CB 1.879 39.856 38.000 -0.038 0.000 1.249 368 I HN 0.737 nan 8.210 nan 0.000 0.433 369 G N 4.047 112.827 108.800 -0.033 0.000 2.539 369 G HA2 0.107 4.058 3.960 -0.015 0.000 0.138 369 G HA3 0.107 4.058 3.960 -0.015 0.000 0.138 369 G C 0.044 174.898 174.900 -0.076 0.000 1.148 369 G CA -0.495 44.621 45.100 0.026 0.000 1.057 369 G HN 0.512 nan 8.290 nan 0.000 0.511 370 L N 0.698 121.752 121.223 -0.283 0.000 2.191 370 L HA 0.157 4.488 4.340 -0.015 0.000 0.212 370 L C 1.306 178.039 176.870 -0.228 0.000 1.103 370 L CA 1.046 55.623 54.840 -0.438 0.000 0.769 370 L CB -0.034 41.646 42.059 -0.631 0.000 0.908 370 L HN 0.422 nan 8.230 nan 0.000 0.438 371 E N -0.665 119.405 120.200 -0.217 0.000 2.197 371 E HA 0.027 4.368 4.350 -0.015 0.000 0.281 371 E C 0.529 176.930 176.600 -0.332 0.000 0.995 371 E CA -0.404 55.855 56.400 -0.236 0.000 0.808 371 E CB 1.163 30.817 29.700 -0.077 0.000 1.093 371 E HN 0.099 nan 8.360 nan 0.000 0.394 372 F N 4.627 124.026 119.950 -0.919 0.000 2.069 372 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 372 F C 1.204 176.833 175.800 -0.284 0.000 1.113 372 F CA 1.094 58.751 58.000 -0.571 0.000 1.214 372 F CB 0.380 38.996 39.000 -0.641 0.000 0.978 372 F HN 0.284 nan 8.300 nan 0.000 0.474 373 R N 1.130 121.331 120.500 -0.500 0.000 2.472 373 R HA 0.085 4.416 4.340 -0.015 0.000 0.294 373 R C -1.445 174.743 176.300 -0.188 0.000 1.243 373 R CA -0.650 55.173 56.100 -0.462 0.000 1.023 373 R CB 0.294 30.282 30.300 -0.520 0.000 1.157 373 R HN 0.040 nan 8.270 nan 0.000 0.530 374 D N 1.987 122.318 120.400 -0.115 0.000 2.358 374 D HA -0.039 4.592 4.640 -0.015 0.000 0.258 374 D C 1.021 177.342 176.300 0.035 0.000 1.223 374 D CA 0.360 54.364 54.000 0.007 0.000 0.886 374 D CB 1.354 42.192 40.800 0.064 0.000 1.120 374 D HN 0.608 nan 8.370 nan 0.000 0.482 375 S N 2.827 118.550 115.700 0.038 0.000 2.481 375 S HA -0.116 4.345 4.470 -0.015 0.000 0.231 375 S C 1.145 175.789 174.600 0.072 0.000 0.996 375 S CA 0.519 58.742 58.200 0.037 0.000 0.942 375 S CB -0.185 63.033 63.200 0.031 0.000 0.768 375 S HN 0.505 nan 8.310 nan 0.000 0.520 376 N N -0.168 118.591 118.700 0.097 0.000 2.322 376 N HA 0.285 5.016 4.740 -0.015 0.000 0.194 376 N C -0.578 174.965 175.510 0.055 0.000 1.126 376 N CA 0.045 53.171 53.050 0.126 0.000 0.845 376 N CB 0.192 38.750 38.487 0.119 0.000 0.976 376 N HN 0.344 nan 8.380 nan 0.000 0.475 377 F N 0.985 120.910 119.950 -0.043 0.000 2.505 377 F HA 0.419 4.937 4.527 -0.014 0.000 0.383 377 F C -0.804 174.977 175.800 -0.031 0.000 1.509 377 F CA -1.006 56.959 58.000 -0.057 0.000 1.101 377 F CB 0.135 39.119 39.000 -0.026 0.000 1.367 377 F HN -0.206 nan 8.300 nan 0.000 0.523 378 I N 2.034 122.703 120.570 0.166 0.000 2.474 378 I HA 0.088 4.249 4.170 -0.015 0.000 0.287 378 I C 0.521 176.695 176.117 0.096 0.000 1.048 378 I CA -0.207 61.148 61.300 0.092 0.000 1.383 378 I CB 1.088 39.087 38.000 -0.000 0.000 1.412 378 I HN 0.061 nan 8.210 nan 0.000 0.531 379 L N 6.989 128.272 121.223 0.100 0.000 2.533 379 L HA 0.111 4.442 4.340 -0.015 0.000 0.239 379 L C -0.076 176.805 176.870 0.018 0.000 1.376 379 L CA -0.287 54.606 54.840 0.088 0.000 1.240 379 L CB -1.662 40.449 42.059 0.087 0.000 1.487 379 L HN 0.720 nan 8.230 nan 0.000 0.419 380 N N -1.282 117.360 118.700 -0.097 0.000 2.890 380 N HA 0.241 4.972 4.740 -0.015 0.000 0.317 380 N C 0.743 176.106 175.510 -0.245 0.000 1.355 380 N CA -0.700 52.155 53.050 -0.326 0.000 0.803 380 N CB 0.795 39.083 38.487 -0.331 0.000 1.465 380 N HN -0.119 nan 8.380 nan 0.000 0.591 381 V N -2.577 117.134 119.914 -0.338 0.000 2.759 381 V HA 0.007 4.118 4.120 -0.015 0.000 0.256 381 V C 1.353 177.397 176.094 -0.083 0.000 1.080 381 V CA 1.228 63.446 62.300 -0.138 0.000 1.101 381 V CB -0.944 30.822 31.823 -0.095 0.000 0.698 381 V HN 0.595 nan 8.190 nan 0.000 0.477 382 K N 1.105 121.449 120.400 -0.093 0.000 2.365 382 K HA 0.040 4.351 4.320 -0.015 0.000 0.199 382 K C 0.875 177.478 176.600 0.005 0.000 1.045 382 K CA 0.578 56.848 56.287 -0.030 0.000 0.962 382 K CB -0.162 32.325 32.500 -0.022 0.000 0.759 382 K HN 0.479 nan 8.250 nan 0.000 0.469 383 N N 1.636 120.281 118.700 -0.093 0.000 2.589 383 N HA 0.003 4.734 4.740 -0.015 0.000 0.232 383 N C -1.298 174.050 175.510 -0.270 0.000 1.015 383 N CA 0.104 52.985 53.050 -0.281 0.000 0.931 383 N CB 1.142 39.348 38.487 -0.468 0.000 1.150 383 N HN -0.046 nan 8.380 nan 0.000 0.512 384 D N 2.168 122.488 120.400 -0.133 0.000 2.593 384 D HA 0.087 4.718 4.640 -0.015 0.000 0.241 384 D C 0.331 176.603 176.300 -0.046 0.000 1.257 384 D CA -0.136 53.813 54.000 -0.085 0.000 0.828 384 D CB 0.024 40.821 40.800 -0.006 0.000 1.049 384 D HN 0.633 nan 8.370 nan 0.000 0.490 385 Y N -2.359 117.864 120.300 -0.127 0.000 2.432 385 Y HA 0.510 5.051 4.550 -0.015 0.000 0.252 385 Y C 0.253 176.046 175.900 -0.178 0.000 1.097 385 Y CA -0.690 57.333 58.100 -0.129 0.000 1.250 385 Y CB 0.081 38.472 38.460 -0.115 0.000 1.245 385 Y HN -0.275 nan 8.280 nan 0.000 0.522 386 R N 2.070 122.245 120.500 -0.542 0.000 2.540 386 R HA 0.487 4.818 4.340 -0.015 0.000 0.287 386 R C -0.989 175.105 176.300 -0.343 0.000 0.980 386 R CA -0.799 54.975 56.100 -0.544 0.000 0.966 386 R CB 1.653 31.225 30.300 -1.213 0.000 1.106 386 R HN 0.264 nan 8.270 nan 0.000 0.480 387 K N 1.879 122.184 120.400 -0.158 0.000 2.221 387 K HA 0.448 4.759 4.320 -0.015 0.000 0.258 387 K C 0.138 176.849 176.600 0.186 0.000 0.944 387 K CA -0.619 55.665 56.287 -0.006 0.000 0.823 387 K CB 1.818 34.329 32.500 0.017 0.000 1.113 387 K HN 0.405 nan 8.250 nan 0.000 0.431 388 I N 3.246 123.999 120.570 0.305 0.000 2.752 388 I HA -0.145 4.016 4.170 -0.015 0.000 0.289 388 I C 0.404 176.676 176.117 0.259 0.000 1.197 388 I CA 0.806 62.368 61.300 0.438 0.000 1.432 388 I CB 0.157 38.329 38.000 0.286 0.000 1.359 388 I HN 0.420 nan 8.210 nan 0.000 0.571 389 Q N 5.912 125.862 119.800 0.249 0.000 2.399 389 Q HA 0.492 4.823 4.340 -0.015 0.000 0.276 389 Q C -0.751 175.316 176.000 0.112 0.000 1.098 389 Q CA -1.139 54.751 55.803 0.145 0.000 0.827 389 Q CB 2.178 30.990 28.738 0.124 0.000 1.386 389 Q HN 0.503 nan 8.270 nan 0.000 0.443 390 R N 0.016 120.564 120.500 0.079 0.000 2.585 390 R HA 0.160 4.491 4.340 -0.015 0.000 0.275 390 R C 0.836 177.162 176.300 0.043 0.000 1.018 390 R CA 1.235 57.370 56.100 0.057 0.000 1.072 390 R CB -0.081 30.246 30.300 0.045 0.000 0.953 390 R HN 1.033 nan 8.270 nan 0.000 0.419 391 G N 1.971 110.785 108.800 0.025 0.000 2.195 391 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.246 391 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.246 391 G C -0.326 174.550 174.900 -0.040 0.000 0.984 391 G CA -0.081 45.021 45.100 0.004 0.000 0.633 391 G HN 0.607 nan 8.290 nan 0.000 0.525 392 D N 0.224 120.582 120.400 -0.069 0.000 2.389 392 D HA 0.459 5.090 4.640 -0.015 0.000 0.247 392 D C 0.330 176.433 176.300 -0.327 0.000 1.128 392 D CA 0.075 53.907 54.000 -0.281 0.000 0.884 392 D CB 1.304 41.873 40.800 -0.384 0.000 1.194 392 D HN 0.272 nan 8.370 nan 0.000 0.441 393 C N 3.918 122.948 119.300 -0.450 0.000 2.329 393 C HA 0.593 5.044 4.460 -0.015 0.000 0.329 393 C C -0.884 173.743 174.990 -0.606 0.000 1.275 393 C CA -0.615 58.205 59.018 -0.331 0.000 1.726 393 C CB -1.037 26.611 27.740 -0.153 0.000 2.291 393 C HN 0.418 nan 8.230 nan 0.000 0.514 394 F N 3.924 123.796 119.950 -0.130 0.000 2.508 394 F HA 0.371 4.889 4.527 -0.015 0.000 0.325 394 F C 0.357 176.111 175.800 -0.076 0.000 1.090 394 F CA -0.561 57.353 58.000 -0.143 0.000 0.945 394 F CB 1.053 39.960 39.000 -0.155 0.000 1.156 394 F HN 0.565 nan 8.300 nan 0.000 0.463 395 N N 3.441 122.211 118.700 0.115 0.000 2.439 395 N HA 0.178 4.909 4.740 -0.015 0.000 0.243 395 N C -1.148 174.425 175.510 0.105 0.000 1.088 395 N CA -0.127 52.983 53.050 0.100 0.000 0.940 395 N CB 0.100 38.618 38.487 0.052 0.000 1.180 395 N HN 0.377 nan 8.380 nan 0.000 0.505 396 I N 2.236 122.871 120.570 0.108 0.000 2.281 396 I HA 0.161 4.322 4.170 -0.015 0.000 0.293 396 I C 0.247 176.422 176.117 0.097 0.000 1.085 396 I CA -0.266 61.102 61.300 0.113 0.000 1.257 396 I CB -0.219 37.840 38.000 0.098 0.000 1.430 396 I HN 0.450 nan 8.210 nan 0.000 0.489 397 S N 8.393 124.149 115.700 0.093 0.000 2.672 397 S HA 0.813 5.275 4.470 -0.015 0.000 0.291 397 S C -0.818 173.797 174.600 0.025 0.000 1.145 397 S CA -0.463 57.724 58.200 -0.021 0.000 1.013 397 S CB 0.683 63.879 63.200 -0.006 0.000 1.017 397 S HN 0.389 nan 8.310 nan 0.000 0.487 398 F N 1.586 121.508 119.950 -0.046 0.000 2.711 398 F HA 0.996 5.515 4.527 -0.013 0.000 0.313 398 F C 0.011 175.727 175.800 -0.141 0.000 1.141 398 F CA -0.506 57.389 58.000 -0.174 0.000 0.941 398 F CB 0.886 39.780 39.000 -0.176 0.000 1.349 398 F HN 0.792 nan 8.300 nan 0.000 0.464 399 G N -0.175 108.601 108.800 -0.040 0.000 2.548 399 G HA2 0.606 4.557 3.960 -0.015 0.000 0.301 399 G HA3 0.606 4.557 3.960 -0.015 0.000 0.301 399 G C -2.627 172.135 174.900 -0.230 0.000 1.349 399 G CA -0.996 44.098 45.100 -0.010 0.000 0.792 399 G HN 0.597 nan 8.290 nan 0.000 0.481 400 F N 0.688 120.767 119.950 0.216 0.000 2.518 400 F HA 0.568 5.086 4.527 -0.015 0.000 0.323 400 F C 0.116 175.936 175.800 0.034 0.000 1.129 400 F CA -0.901 57.203 58.000 0.173 0.000 0.920 400 F CB 2.546 41.664 39.000 0.197 0.000 1.160 400 F HN 0.384 nan 8.300 nan 0.000 0.440 401 N N 1.266 120.065 118.700 0.165 0.000 2.525 401 N HA 0.384 5.115 4.740 -0.015 0.000 0.288 401 N C -0.220 175.308 175.510 0.030 0.000 1.242 401 N CA -0.466 52.624 53.050 0.067 0.000 0.905 401 N CB 0.778 39.311 38.487 0.077 0.000 1.258 401 N HN 0.559 nan 8.380 nan 0.000 0.551 402 N N -0.256 118.446 118.700 0.005 0.000 2.735 402 N HA -0.199 4.532 4.740 -0.015 0.000 0.248 402 N C -0.987 174.466 175.510 -0.094 0.000 1.083 402 N CA 0.539 53.584 53.050 -0.008 0.000 0.703 402 N CB -1.643 36.863 38.487 0.031 0.000 1.005 402 N HN 0.461 nan 8.380 nan 0.000 0.550 403 L N 0.425 121.477 121.223 -0.286 0.000 2.349 403 L HA 0.178 4.509 4.340 -0.015 0.000 0.275 403 L C 1.067 177.717 176.870 -0.365 0.000 1.115 403 L CA -0.058 54.491 54.840 -0.484 0.000 0.820 403 L CB 0.677 42.071 42.059 -1.108 0.000 1.135 403 L HN -0.136 nan 8.230 nan 0.000 0.445 404 K N 2.060 122.389 120.400 -0.117 0.000 2.258 404 K HA 0.171 4.482 4.320 -0.015 0.000 0.284 404 K C -0.812 175.921 176.600 0.222 0.000 1.051 404 K CA -0.610 55.708 56.287 0.051 0.000 0.923 404 K CB 1.055 33.581 32.500 0.043 0.000 1.046 404 K HN 0.375 nan 8.250 nan 0.000 0.474 405 D N 1.583 122.152 120.400 0.281 0.000 2.359 405 D HA 0.012 4.643 4.640 -0.015 0.000 0.230 405 D C 1.066 177.458 176.300 0.153 0.000 1.118 405 D CA -0.250 53.918 54.000 0.279 0.000 0.844 405 D CB 1.104 42.074 40.800 0.283 0.000 1.059 405 D HN 0.485 nan 8.370 nan 0.000 0.493 406 S N 3.297 119.068 115.700 0.118 0.000 2.440 406 S HA -0.245 4.216 4.470 -0.015 0.000 0.240 406 S C 1.147 175.791 174.600 0.073 0.000 1.014 406 S CA 1.048 59.296 58.200 0.080 0.000 0.980 406 S CB -0.146 63.092 63.200 0.063 0.000 0.775 406 S HN 0.611 nan 8.310 nan 0.000 0.499 407 Q N -0.004 119.844 119.800 0.080 0.000 2.319 407 Q HA 0.391 4.722 4.340 -0.015 0.000 0.209 407 Q C 0.344 176.397 176.000 0.087 0.000 0.884 407 Q CA 0.143 55.990 55.803 0.074 0.000 0.938 407 Q CB 0.627 29.405 28.738 0.066 0.000 1.098 407 Q HN 0.517 nan 8.270 nan 0.000 0.517 408 S N -0.768 114.993 115.700 0.103 0.000 2.546 408 S HA 0.580 5.041 4.470 -0.015 0.000 0.274 408 S C -0.123 174.536 174.600 0.098 0.000 1.121 408 S CA -0.089 58.176 58.200 0.109 0.000 0.887 408 S CB 1.662 64.944 63.200 0.138 0.000 1.094 408 S HN 0.137 nan 8.310 nan 0.000 0.474 409 A N 3.110 125.977 122.820 0.079 0.000 2.216 409 A HA 0.144 4.455 4.320 -0.015 0.000 0.214 409 A C 0.544 178.163 177.584 0.059 0.000 1.160 409 A CA 0.607 52.680 52.037 0.061 0.000 0.725 409 A CB -0.479 18.548 19.000 0.045 0.000 0.784 409 A HN 0.714 nan 8.150 nan 0.000 0.472 410 N N 1.618 120.361 118.700 0.072 0.000 2.419 410 N HA 0.130 4.861 4.740 -0.015 0.000 0.264 410 N C -0.744 174.868 175.510 0.170 0.000 1.031 410 N CA -0.154 52.945 53.050 0.081 0.000 0.951 410 N CB 0.556 39.055 38.487 0.019 0.000 1.101 410 N HN 0.395 nan 8.380 nan 0.000 0.488 411 N N 1.022 119.823 118.700 0.168 0.000 2.340 411 N HA 0.020 4.752 4.740 -0.015 0.000 0.236 411 N C -0.418 175.284 175.510 0.321 0.000 1.296 411 N CA 0.365 53.525 53.050 0.183 0.000 0.896 411 N CB 0.577 39.128 38.487 0.107 0.000 1.127 411 N HN 0.517 nan 8.380 nan 0.000 0.442 412 Y N -1.538 118.823 120.300 0.102 0.000 2.686 412 Y HA 0.838 5.378 4.550 -0.016 0.000 0.330 412 Y C -0.968 174.788 175.900 -0.240 0.000 1.082 412 Y CA -1.240 56.819 58.100 -0.069 0.000 1.158 412 Y CB 0.893 39.322 38.460 -0.052 0.000 1.333 412 Y HN 0.482 nan 8.280 nan 0.000 0.519 413 A N 1.029 123.569 122.820 -0.467 0.000 2.606 413 A HA 0.792 5.103 4.320 -0.015 0.000 0.293 413 A C -2.139 175.373 177.584 -0.120 0.000 1.082 413 A CA -0.940 50.895 52.037 -0.338 0.000 0.685 413 A CB 1.375 20.132 19.000 -0.405 0.000 1.284 413 A HN 0.798 nan 8.150 nan 0.000 0.408 414 L N 0.579 121.854 121.223 0.088 0.000 2.401 414 L HA 0.777 5.108 4.340 -0.015 0.000 0.266 414 L C -0.450 176.522 176.870 0.170 0.000 0.991 414 L CA -0.416 54.542 54.840 0.198 0.000 0.818 414 L CB 2.332 44.612 42.059 0.369 0.000 1.321 414 L HN 0.871 nan 8.230 nan 0.000 0.413 415 Q N 2.549 122.413 119.800 0.108 0.000 2.320 415 Q HA 0.643 4.974 4.340 -0.015 0.000 0.272 415 Q C -2.206 173.759 176.000 -0.057 0.000 1.023 415 Q CA -0.696 55.110 55.803 0.006 0.000 0.855 415 Q CB 3.237 31.981 28.738 0.009 0.000 1.367 415 Q HN 0.524 nan 8.270 nan 0.000 0.406 416 L N 2.394 123.467 121.223 -0.250 0.000 2.436 416 L HA 0.942 5.273 4.340 -0.015 0.000 0.268 416 L C -1.877 174.782 176.870 -0.353 0.000 0.974 416 L CA -0.113 54.560 54.840 -0.278 0.000 0.826 416 L CB 2.187 44.025 42.059 -0.369 0.000 1.291 416 L HN 0.706 nan 8.230 nan 0.000 0.406 417 A N 3.300 126.047 122.820 -0.122 0.000 2.455 417 A HA 0.834 5.145 4.320 -0.015 0.000 0.300 417 A C -1.640 175.994 177.584 0.083 0.000 1.040 417 A CA -0.574 51.442 52.037 -0.034 0.000 0.697 417 A CB 1.320 20.339 19.000 0.032 0.000 1.265 417 A HN 0.631 nan 8.150 nan 0.000 0.407 418 D N 0.580 121.059 120.400 0.132 0.000 2.645 418 D HA 0.481 5.112 4.640 -0.015 0.000 0.228 418 D C -0.933 175.465 176.300 0.163 0.000 1.148 418 D CA -0.051 54.078 54.000 0.214 0.000 0.860 418 D CB 2.404 43.442 40.800 0.397 0.000 1.548 418 D HN 0.402 nan 8.370 nan 0.000 0.460 419 T N 0.818 115.474 114.554 0.169 0.000 2.743 419 T HA 0.404 4.745 4.350 -0.015 0.000 0.293 419 T C 0.027 174.756 174.700 0.047 0.000 0.945 419 T CA -0.420 61.751 62.100 0.119 0.000 1.030 419 T CB 0.828 69.780 68.868 0.139 0.000 0.912 419 T HN 0.022 nan 8.240 nan 0.000 0.483 420 V N 4.021 123.927 119.914 -0.013 0.000 2.444 420 V HA 0.427 4.539 4.120 -0.015 0.000 0.294 420 V C -0.182 175.895 176.094 -0.029 0.000 1.022 420 V CA -0.980 61.240 62.300 -0.133 0.000 0.850 420 V CB 1.693 33.348 31.823 -0.279 0.000 0.992 420 V HN 0.707 nan 8.190 nan 0.000 0.426 421 Q N 4.395 124.168 119.800 -0.045 0.000 2.278 421 Q HA 0.511 4.842 4.340 -0.015 0.000 0.257 421 Q C -0.806 175.191 176.000 -0.005 0.000 0.928 421 Q CA -0.163 55.629 55.803 -0.019 0.000 0.932 421 Q CB 1.241 29.968 28.738 -0.019 0.000 1.221 421 Q HN 0.704 nan 8.270 nan 0.000 0.434 422 I N 7.302 127.890 120.570 0.030 0.000 2.337 422 I HA 0.284 4.445 4.170 -0.015 0.000 0.291 422 I C -1.966 174.161 176.117 0.017 0.000 1.046 422 I CA -2.157 59.166 61.300 0.039 0.000 1.324 422 I CB 0.965 39.026 38.000 0.102 0.000 1.409 422 I HN 0.515 nan 8.210 nan 0.000 0.494 423 P HA -0.013 nan 4.420 nan 0.000 0.270 423 P C 0.714 178.022 177.300 0.013 0.000 1.223 423 P CA -0.382 62.722 63.100 0.007 0.000 0.785 423 P CB 0.730 32.434 31.700 0.007 0.000 0.923 424 L N 0.259 121.489 121.223 0.010 0.000 2.201 424 L HA -0.021 4.310 4.340 -0.015 0.000 0.212 424 L C 0.884 177.765 176.870 0.018 0.000 1.105 424 L CA 1.647 56.497 54.840 0.017 0.000 0.775 424 L CB -1.359 40.709 42.059 0.015 0.000 0.913 424 L HN 0.432 nan 8.230 nan 0.000 0.440 425 D N 0.063 120.471 120.400 0.013 0.000 2.351 425 D HA -0.019 4.612 4.640 -0.015 0.000 0.251 425 D C 1.061 177.370 176.300 0.015 0.000 1.137 425 D CA 0.115 54.123 54.000 0.013 0.000 0.879 425 D CB 1.232 42.037 40.800 0.009 0.000 1.181 425 D HN 0.261 nan 8.370 nan 0.000 0.448 426 E N 1.035 121.244 120.200 0.015 0.000 2.150 426 E HA -0.150 4.191 4.350 -0.015 0.000 0.193 426 E C 1.706 178.314 176.600 0.012 0.000 0.985 426 E CA 1.297 57.706 56.400 0.015 0.000 0.814 426 E CB 0.020 29.729 29.700 0.015 0.000 0.752 426 E HN 0.615 nan 8.360 nan 0.000 0.466 427 T N -1.155 113.405 114.554 0.011 0.000 3.085 427 T HA -0.019 4.322 4.350 -0.015 0.000 0.263 427 T C 0.688 175.394 174.700 0.009 0.000 1.127 427 T CA 0.337 62.443 62.100 0.009 0.000 1.103 427 T CB 0.025 68.898 68.868 0.008 0.000 0.921 427 T HN -0.016 nan 8.240 nan 0.000 0.510 428 E N 2.694 122.901 120.200 0.010 0.000 2.204 428 E HA 0.388 4.729 4.350 -0.015 0.000 0.276 428 E C -2.455 174.152 176.600 0.011 0.000 0.974 428 E CA -2.506 53.900 56.400 0.011 0.000 0.815 428 E CB 1.418 31.124 29.700 0.011 0.000 1.119 428 E HN 0.296 nan 8.360 nan 0.000 0.393 429 P HA 0.252 nan 4.420 nan 0.000 0.278 429 P C -2.655 174.648 177.300 0.005 0.000 1.258 429 P CA -1.747 61.359 63.100 0.011 0.000 0.811 429 P CB -0.239 31.473 31.700 0.021 0.000 1.063 430 P HA 0.110 nan 4.420 nan 0.000 0.264 430 P C -0.079 177.190 177.300 -0.053 0.000 1.183 430 P CA 0.483 63.550 63.100 -0.055 0.000 0.763 430 P CB 0.329 31.961 31.700 -0.114 0.000 0.807 431 R N 3.358 123.823 120.500 -0.059 0.000 2.387 431 R HA 0.380 4.711 4.340 -0.015 0.000 0.314 431 R C -0.796 175.482 176.300 -0.036 0.000 0.958 431 R CA -0.741 55.366 56.100 0.012 0.000 0.846 431 R CB 0.368 30.683 30.300 0.025 0.000 1.147 431 R HN 0.250 nan 8.270 nan 0.000 0.447 432 F N 5.184 125.158 119.950 0.040 0.000 2.472 432 F HA 0.106 4.623 4.527 -0.016 0.000 0.364 432 F C 1.241 177.072 175.800 0.052 0.000 1.090 432 F CA -0.035 57.996 58.000 0.051 0.000 1.188 432 F CB 0.904 39.933 39.000 0.048 0.000 1.105 432 F HN 0.469 nan 8.300 nan 0.000 0.536 433 L N 1.383 122.717 121.223 0.186 0.000 2.298 433 L HA 0.051 4.382 4.340 -0.015 0.000 0.209 433 L C 0.996 177.969 176.870 0.172 0.000 1.084 433 L CA 0.348 55.273 54.840 0.142 0.000 0.816 433 L CB -0.454 41.663 42.059 0.097 0.000 0.967 433 L HN 0.545 nan 8.230 nan 0.000 0.460 434 T N -2.178 112.509 114.554 0.222 0.000 2.771 434 T HA 0.271 4.612 4.350 -0.015 0.000 0.291 434 T C 0.407 175.250 174.700 0.237 0.000 0.954 434 T CA -0.568 61.669 62.100 0.228 0.000 1.045 434 T CB 1.280 70.291 68.868 0.237 0.000 0.917 434 T HN 0.081 nan 8.240 nan 0.000 0.484 435 N N 0.940 119.754 118.700 0.189 0.000 2.184 435 N HA 0.044 4.775 4.740 -0.015 0.000 0.234 435 N C -0.633 174.949 175.510 0.119 0.000 1.282 435 N CA -0.336 52.785 53.050 0.118 0.000 0.877 435 N CB 0.479 39.017 38.487 0.086 0.000 1.184 435 N HN 0.737 nan 8.380 nan 0.000 0.510 436 Y N 2.621 122.971 120.300 0.083 0.000 2.702 436 Y HA -0.058 4.486 4.550 -0.009 0.000 0.336 436 Y C 1.272 177.217 175.900 0.074 0.000 1.235 436 Y CA 0.618 58.776 58.100 0.096 0.000 1.492 436 Y CB 0.472 39.018 38.460 0.144 0.000 1.308 436 Y HN -0.121 nan 8.280 nan 0.000 0.589 437 T N 5.555 119.734 114.554 -0.625 0.000 2.939 437 T HA -0.018 4.323 4.350 -0.015 0.000 0.312 437 T C 0.573 175.181 174.700 -0.153 0.000 1.064 437 T CA 0.658 62.528 62.100 -0.383 0.000 1.136 437 T CB 0.049 68.667 68.868 -0.416 0.000 1.035 437 T HN 0.844 nan 8.240 nan 0.000 0.538 438 K N 2.500 122.870 120.400 -0.049 0.000 2.533 438 K HA 0.493 4.804 4.320 -0.015 0.000 0.202 438 K C 0.348 177.027 176.600 0.131 0.000 1.096 438 K CA -0.556 55.775 56.287 0.073 0.000 1.056 438 K CB 0.480 33.024 32.500 0.073 0.000 0.890 438 K HN 0.486 nan 8.250 nan 0.000 0.552 439 A N 2.243 125.084 122.820 0.034 0.000 2.511 439 A HA 0.059 4.370 4.320 -0.015 0.000 0.242 439 A C 1.158 178.796 177.584 0.090 0.000 1.069 439 A CA -0.141 51.929 52.037 0.056 0.000 0.763 439 A CB 0.610 19.603 19.000 -0.011 0.000 1.001 439 A HN 0.416 nan 8.150 nan 0.000 0.498 440 K N 1.628 122.132 120.400 0.173 0.000 2.063 440 K HA -0.180 4.131 4.320 -0.015 0.000 0.208 440 K C 2.086 178.655 176.600 -0.052 0.000 1.048 440 K CA 2.019 58.364 56.287 0.095 0.000 0.928 440 K CB -0.140 32.484 32.500 0.207 0.000 0.713 440 K HN 0.902 nan 8.250 nan 0.000 0.442 441 S N -0.139 115.547 115.700 -0.023 0.000 2.474 441 S HA -0.083 4.378 4.470 -0.015 0.000 0.235 441 S C 1.483 176.006 174.600 -0.129 0.000 0.997 441 S CA 0.692 58.859 58.200 -0.054 0.000 0.949 441 S CB 0.125 63.310 63.200 -0.024 0.000 0.766 441 S HN 0.300 nan 8.310 nan 0.000 0.517 442 Q N 0.243 119.968 119.800 -0.126 0.000 2.194 442 Q HA 0.323 4.654 4.340 -0.015 0.000 0.214 442 Q C 0.841 176.761 176.000 -0.134 0.000 0.838 442 Q CA 0.157 55.874 55.803 -0.143 0.000 0.972 442 Q CB 0.747 29.433 28.738 -0.086 0.000 1.131 442 Q HN 0.875 nan 8.270 nan 0.000 0.498 443 I N -4.400 116.061 120.570 -0.182 0.000 4.240 443 I HA 0.304 4.465 4.170 -0.015 0.000 0.331 443 I C 0.184 176.130 176.117 -0.285 0.000 1.381 443 I CA -0.347 60.941 61.300 -0.020 0.000 1.136 443 I CB 0.819 38.820 38.000 0.001 0.000 1.137 443 I HN -0.307 nan 8.210 nan 0.000 0.411 444 S N 1.140 116.482 115.700 -0.597 0.000 2.541 444 S HA 0.755 5.216 4.470 -0.015 0.000 0.283 444 S C -0.865 173.108 174.600 -1.045 0.000 1.196 444 S CA -0.107 57.730 58.200 -0.605 0.000 1.062 444 S CB 0.782 63.773 63.200 -0.349 0.000 1.009 444 S HN 0.184 nan 8.310 nan 0.000 0.502 445 F N 1.455 121.137 119.950 -0.447 0.000 2.569 445 F HA 0.507 5.027 4.527 -0.013 0.000 0.312 445 F C -0.966 174.433 175.800 -0.670 0.000 1.109 445 F CA -0.882 56.881 58.000 -0.394 0.000 0.919 445 F CB 1.324 40.270 39.000 -0.089 0.000 1.211 445 F HN 0.450 nan 8.300 nan 0.000 0.446 446 Y N 2.112 122.393 120.300 -0.032 0.000 2.391 446 Y HA 0.689 5.231 4.550 -0.013 0.000 0.341 446 Y C -0.823 174.932 175.900 -0.241 0.000 0.965 446 Y CA -1.093 56.985 58.100 -0.037 0.000 1.067 446 Y CB 1.718 40.153 38.460 -0.041 0.000 1.199 446 Y HN 0.436 nan 8.280 nan 0.000 0.450 447 F N 0.000 120.051 119.950 0.169 0.000 2.286 447 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 447 F CA 0.000 58.055 58.000 0.092 0.000 1.383 447 F CB 0.000 39.023 39.000 0.039 0.000 1.145 447 F HN 0.000 nan 8.300 nan 0.000 0.574