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 1ku6_1_A DATA FIRST_RESID 3 DATA SEQUENCE REDPQLLVRV RGGQLRGIRL KAPGGPVSAF LGIPFAEPPV GSRRFMPPEP DATA SEQUENCE KRPWSGVLDA TTFQNVcYQY VDTLYPGFEG TEMWNPNREL SEDcLYLNVW DATA SEQUENCE TPYPRPASPT PVLIWIYGGG FYSGAASLDV YDGRFLAQVE GAVLVSMNYR DATA SEQUENCE VGTFGFLALP GSREAPGNVG LLDQRLALQW VQENIAAFGG DPMSVTLFGE DATA SEQUENCE SAGAASVGMH ILSLPSRSLF HRAVLQSGTP NGPWATVSAG EARRRATLLA DATA SEQUENCE RLVGcPXXXX GGNDTELIAc LRTRPAQDLV DHEWHVLPQE SIFRFSFVPV DATA SEQUENCE VDGDFLSDTP EALINTGDFQ DLQVLVGVVK DEGSYFLVYG VPGFSKDNES DATA SEQUENCE LISRAQFLAG VRIGVPQASD LAAEAVVLHY TDWLHPEDPT HLRDAMSAVV DATA SEQUENCE GDHNVVcPVA QLAGRLAAQG ARVYAYIFEH RASTLTWPLW MGVPHGYEIE DATA SEQUENCE FIFGLPLDPS LNYTTEERIF AQRLMKYWTN FARTGDPNDP RDSKSPQWPP DATA SEQUENCE YTTAAQQYVS LNLKPLEVRR GLRAQTcAFW NRFLPKLLS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.315 176.300 0.024 0.000 0.893 3 R CA 0.000 56.115 56.100 0.025 0.000 0.921 3 R CB 0.000 30.318 30.300 0.029 0.000 0.687 4 E N -0.422 119.791 120.200 0.022 0.000 2.228 4 E HA 0.018 4.365 4.350 -0.004 0.000 0.197 4 E C -0.334 176.289 176.600 0.039 0.000 0.909 4 E CA -0.108 56.307 56.400 0.025 0.000 0.911 4 E CB 0.517 30.227 29.700 0.016 0.000 0.887 4 E HN 0.456 nan 8.360 nan 0.000 0.481 5 D N 2.233 122.661 120.400 0.047 0.000 2.435 5 D HA 0.017 4.655 4.640 -0.004 0.000 0.230 5 D C -1.614 174.744 176.300 0.098 0.000 1.215 5 D CA -1.919 52.131 54.000 0.084 0.000 0.947 5 D CB 0.983 41.835 40.800 0.087 0.000 1.048 5 D HN 0.002 nan 8.370 nan 0.000 0.512 6 P HA -0.174 nan 4.420 nan 0.000 0.224 6 P C 0.995 178.358 177.300 0.106 0.000 1.142 6 P CA 0.700 63.846 63.100 0.075 0.000 0.778 6 P CB 0.568 32.297 31.700 0.048 0.000 0.764 7 Q N -0.449 119.444 119.800 0.155 0.000 2.245 7 Q HA 0.083 4.421 4.340 -0.004 0.000 0.201 7 Q C 1.999 178.183 176.000 0.308 0.000 0.955 7 Q CA 0.863 56.797 55.803 0.218 0.000 0.870 7 Q CB -0.214 28.707 28.738 0.305 0.000 0.945 7 Q HN 0.431 nan 8.270 nan 0.000 0.461 8 L N 0.095 121.459 121.223 0.234 0.000 2.667 8 L HA 0.243 4.580 4.340 -0.004 0.000 0.232 8 L C 0.228 177.249 176.870 0.252 0.000 1.138 8 L CA -0.089 54.860 54.840 0.181 0.000 0.921 8 L CB 0.261 42.302 42.059 -0.029 0.000 1.180 8 L HN -0.071 nan 8.230 nan 0.000 0.487 9 L N 0.931 122.284 121.223 0.217 0.000 2.296 9 L HA 0.572 4.909 4.340 -0.004 0.000 0.286 9 L C -0.778 176.166 176.870 0.123 0.000 1.023 9 L CA -0.489 54.451 54.840 0.167 0.000 0.812 9 L CB 2.057 44.173 42.059 0.097 0.000 1.223 9 L HN -0.208 nan 8.230 nan 0.000 0.421 10 V N 3.577 123.548 119.914 0.095 0.000 2.808 10 V HA 0.482 4.599 4.120 -0.004 0.000 0.308 10 V C -0.435 175.614 176.094 -0.076 0.000 1.099 10 V CA -0.794 61.431 62.300 -0.126 0.000 0.920 10 V CB 2.696 34.209 31.823 -0.517 0.000 1.014 10 V HN 0.602 nan 8.190 nan 0.000 0.425 11 R N 3.176 123.594 120.500 -0.136 0.000 2.239 11 R HA 0.571 4.908 4.340 -0.004 0.000 0.332 11 R C -0.515 175.709 176.300 -0.127 0.000 0.988 11 R CA -0.062 55.986 56.100 -0.086 0.000 0.859 11 R CB 1.262 31.510 30.300 -0.087 0.000 1.148 11 R HN 0.751 nan 8.270 nan 0.000 0.482 12 V N 1.997 121.883 119.914 -0.047 0.000 3.513 12 V HA 0.436 4.554 4.120 -0.004 0.000 0.297 12 V C 1.582 177.600 176.094 -0.127 0.000 1.058 12 V CA -0.626 61.639 62.300 -0.058 0.000 1.003 12 V CB 1.097 33.020 31.823 0.166 0.000 1.236 12 V HN 0.752 nan 8.190 nan 0.000 0.436 13 R N 0.298 120.708 120.500 -0.149 0.000 2.120 13 R HA -0.016 4.322 4.340 -0.004 0.000 0.234 13 R C 2.039 178.190 176.300 -0.249 0.000 1.123 13 R CA 1.788 57.789 56.100 -0.166 0.000 0.975 13 R CB -0.930 29.292 30.300 -0.130 0.000 0.866 13 R HN 1.024 nan 8.270 nan 0.000 0.446 14 G N -0.946 107.673 108.800 -0.302 0.000 2.408 14 G HA2 0.134 4.091 3.960 -0.004 0.000 0.217 14 G HA3 0.134 4.091 3.960 -0.004 0.000 0.217 14 G C 0.500 174.434 174.900 -1.610 0.000 1.150 14 G CA 0.754 45.387 45.100 -0.777 0.000 0.776 14 G HN 0.614 nan 8.290 nan 0.000 0.542 15 G N -1.782 106.220 108.800 -1.330 0.000 2.360 15 G HA2 0.386 4.343 3.960 -0.004 0.000 0.276 15 G HA3 0.386 4.343 3.960 -0.004 0.000 0.276 15 G C -1.661 173.123 174.900 -0.192 0.000 1.256 15 G CA -0.708 43.768 45.100 -1.039 0.000 0.890 15 G HN 0.104 nan 8.290 nan 0.000 0.486 16 Q N -0.034 119.839 119.800 0.121 0.000 2.230 16 Q HA 0.683 5.020 4.340 -0.004 0.000 0.248 16 Q C -0.411 175.863 176.000 0.456 0.000 0.915 16 Q CA -0.116 55.830 55.803 0.238 0.000 0.900 16 Q CB 1.874 30.711 28.738 0.166 0.000 1.229 16 Q HN 0.479 nan 8.270 nan 0.000 0.439 17 L N 1.048 122.479 121.223 0.347 0.000 2.354 17 L HA 0.615 4.952 4.340 -0.004 0.000 0.264 17 L C -0.134 176.909 176.870 0.288 0.000 1.008 17 L CA -0.828 54.232 54.840 0.367 0.000 0.819 17 L CB 2.418 44.760 42.059 0.471 0.000 1.339 17 L HN 0.371 nan 8.230 nan 0.000 0.420 18 R N 0.436 121.067 120.500 0.219 0.000 2.451 18 R HA 0.591 4.928 4.340 -0.004 0.000 0.307 18 R C -0.283 176.028 176.300 0.017 0.000 0.965 18 R CA -0.306 55.870 56.100 0.127 0.000 0.865 18 R CB 1.854 32.188 30.300 0.056 0.000 1.174 18 R HN 0.859 nan 8.270 nan 0.000 0.455 19 G N 3.195 111.899 108.800 -0.160 0.000 2.531 19 G HA2 0.460 4.418 3.960 -0.004 0.000 0.281 19 G HA3 0.460 4.418 3.960 -0.004 0.000 0.281 19 G C -0.853 173.771 174.900 -0.459 0.000 1.382 19 G CA -0.577 44.137 45.100 -0.643 0.000 1.045 19 G HN 0.562 nan 8.290 nan 0.000 0.533 20 I N -1.157 119.099 120.570 -0.524 0.000 2.686 20 I HA 0.501 4.668 4.170 -0.004 0.000 0.295 20 I C -0.254 175.661 176.117 -0.337 0.000 1.114 20 I CA -1.049 60.043 61.300 -0.347 0.000 1.038 20 I CB 2.178 40.006 38.000 -0.288 0.000 1.238 20 I HN 0.450 nan 8.210 nan 0.000 0.420 21 R N 6.848 127.169 120.500 -0.299 0.000 2.340 21 R HA 0.598 4.935 4.340 -0.004 0.000 0.300 21 R C -1.524 174.635 176.300 -0.235 0.000 1.069 21 R CA -0.146 55.753 56.100 -0.336 0.000 0.984 21 R CB 0.660 30.683 30.300 -0.463 0.000 1.003 21 R HN 0.599 nan 8.270 nan 0.000 0.459 22 L N 3.372 124.490 121.223 -0.175 0.000 2.341 22 L HA 0.455 4.793 4.340 -0.004 0.000 0.267 22 L C -0.415 176.398 176.870 -0.095 0.000 1.009 22 L CA -1.002 53.771 54.840 -0.112 0.000 0.819 22 L CB 2.047 44.077 42.059 -0.048 0.000 1.323 22 L HN 0.537 nan 8.230 nan 0.000 0.425 23 K N 1.908 122.255 120.400 -0.089 0.000 2.268 23 K HA 0.597 4.915 4.320 -0.004 0.000 0.276 23 K C -0.208 176.327 176.600 -0.109 0.000 1.080 23 K CA -0.291 55.949 56.287 -0.080 0.000 0.910 23 K CB 1.282 33.744 32.500 -0.062 0.000 1.163 23 K HN 0.712 nan 8.250 nan 0.000 0.465 24 A N 5.101 127.848 122.820 -0.122 0.000 2.495 24 A HA 0.349 4.667 4.320 -0.004 0.000 0.260 24 A C -1.615 175.925 177.584 -0.074 0.000 1.608 24 A CA -0.669 51.240 52.037 -0.214 0.000 0.834 24 A CB -0.357 18.534 19.000 -0.182 0.000 1.526 24 A HN 0.751 nan 8.150 nan 0.000 0.578 25 P HA 0.111 nan 4.420 nan 0.000 0.232 25 P C 0.992 178.323 177.300 0.052 0.000 1.170 25 P CA 1.374 64.517 63.100 0.072 0.000 0.824 25 P CB 0.320 32.118 31.700 0.163 0.000 0.896 26 G N -0.976 107.854 108.800 0.049 0.000 2.833 26 G HA2 0.452 4.409 3.960 -0.004 0.000 0.210 26 G HA3 0.452 4.409 3.960 -0.004 0.000 0.210 26 G C 0.687 175.610 174.900 0.038 0.000 1.139 26 G CA 0.590 45.716 45.100 0.044 0.000 0.771 26 G HN 0.541 nan 8.290 nan 0.000 0.535 27 G N -0.329 108.490 108.800 0.032 0.000 2.604 27 G HA2 0.615 4.573 3.960 -0.004 0.000 0.242 27 G HA3 0.615 4.573 3.960 -0.004 0.000 0.242 27 G C -3.399 171.519 174.900 0.031 0.000 1.208 27 G CA -0.357 44.769 45.100 0.043 0.000 0.912 27 G HN 0.083 nan 8.290 nan 0.000 0.502 28 P HA 0.662 nan 4.420 nan 0.000 0.298 28 P C -1.080 176.285 177.300 0.108 0.000 1.341 28 P CA -0.826 62.294 63.100 0.033 0.000 1.032 28 P CB 2.686 34.384 31.700 -0.004 0.000 1.386 29 V N -2.120 117.830 119.914 0.060 0.000 3.007 29 V HA 0.654 4.772 4.120 -0.004 0.000 0.311 29 V C -0.483 175.682 176.094 0.117 0.000 1.120 29 V CA -0.819 61.581 62.300 0.166 0.000 0.980 29 V CB 1.761 33.703 31.823 0.199 0.000 1.033 29 V HN 0.425 nan 8.190 nan 0.000 0.429 30 S N 2.802 118.649 115.700 0.246 0.000 2.416 30 S HA 0.762 5.229 4.470 -0.004 0.000 0.287 30 S C 0.207 174.853 174.600 0.076 0.000 1.139 30 S CA 0.134 58.430 58.200 0.160 0.000 1.058 30 S CB 0.724 64.224 63.200 0.500 0.000 0.967 30 S HN 1.512 nan 8.310 nan 0.000 0.495 31 A N 3.407 126.059 122.820 -0.280 0.000 2.304 31 A HA 0.791 5.109 4.320 -0.004 0.000 0.323 31 A C -0.818 176.383 177.584 -0.639 0.000 1.195 31 A CA -0.630 51.159 52.037 -0.413 0.000 0.826 31 A CB 0.289 18.998 19.000 -0.484 0.000 1.184 31 A HN 0.727 nan 8.150 nan 0.000 0.496 32 F N 3.248 123.044 119.950 -0.257 0.000 2.443 32 F HA 0.394 4.919 4.527 -0.004 0.000 0.369 32 F C -0.162 175.492 175.800 -0.243 0.000 1.090 32 F CA -0.288 57.647 58.000 -0.107 0.000 1.129 32 F CB 1.009 40.100 39.000 0.152 0.000 1.367 32 F HN 0.351 nan 8.300 nan 0.000 0.465 33 L N 1.633 122.723 121.223 -0.222 0.000 2.360 33 L HA 0.714 5.051 4.340 -0.004 0.000 0.271 33 L C 1.098 177.892 176.870 -0.126 0.000 1.057 33 L CA -0.959 53.719 54.840 -0.271 0.000 0.803 33 L CB 1.407 43.127 42.059 -0.565 0.000 1.207 33 L HN 0.787 nan 8.230 nan 0.000 0.445 34 G N 2.403 111.176 108.800 -0.045 0.000 2.198 34 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.257 34 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.257 34 G C -0.009 174.958 174.900 0.112 0.000 1.042 34 G CA -0.302 44.776 45.100 -0.037 0.000 0.791 34 G HN 0.493 nan 8.290 nan 0.000 0.502 35 I N 2.323 122.965 120.570 0.119 0.000 2.436 35 I HA 0.182 4.350 4.170 -0.004 0.000 0.289 35 I C -1.423 174.749 176.117 0.092 0.000 1.083 35 I CA -1.863 59.491 61.300 0.090 0.000 1.372 35 I CB 0.801 38.810 38.000 0.016 0.000 1.408 35 I HN -0.017 nan 8.210 nan 0.000 0.516 36 P HA -0.006 nan 4.420 nan 0.000 0.276 36 P C -0.062 177.115 177.300 -0.205 0.000 1.264 36 P CA -0.014 62.877 63.100 -0.350 0.000 0.769 36 P CB 0.372 31.885 31.700 -0.313 0.000 0.840 37 F N 2.058 121.823 119.950 -0.308 0.000 2.695 37 F HA 0.694 5.219 4.527 -0.004 0.000 0.303 37 F C 0.127 175.907 175.800 -0.034 0.000 1.091 37 F CA -0.954 56.935 58.000 -0.184 0.000 1.300 37 F CB 0.129 38.906 39.000 -0.373 0.000 1.071 37 F HN 0.333 nan 8.300 nan 0.000 0.578 38 A N -0.161 122.384 122.820 -0.457 0.000 2.609 38 A HA 0.542 4.859 4.320 -0.004 0.000 0.291 38 A C -0.927 176.492 177.584 -0.276 0.000 1.096 38 A CA -0.859 51.020 52.037 -0.264 0.000 0.684 38 A CB 0.904 19.710 19.000 -0.324 0.000 1.282 38 A HN 0.058 nan 8.150 nan 0.000 0.412 39 E N 2.020 122.141 120.200 -0.132 0.000 2.373 39 E HA 0.255 4.602 4.350 -0.004 0.000 0.267 39 E C -2.217 174.286 176.600 -0.162 0.000 1.032 39 E CA -1.362 54.971 56.400 -0.112 0.000 0.889 39 E CB 0.359 30.035 29.700 -0.040 0.000 0.984 39 E HN 0.371 nan 8.360 nan 0.000 0.425 40 P HA 0.000 nan 4.420 nan 0.000 0.260 40 P C -2.308 174.925 177.300 -0.111 0.000 1.185 40 P CA -0.920 62.091 63.100 -0.149 0.000 0.763 40 P CB -0.244 31.400 31.700 -0.094 0.000 0.776 41 P HA 0.037 nan 4.420 nan 0.000 0.220 41 P C 0.151 177.391 177.300 -0.099 0.000 1.806 41 P CA -0.079 62.967 63.100 -0.090 0.000 0.976 41 P CB 0.007 31.660 31.700 -0.079 0.000 1.952 42 V N -2.213 117.645 119.914 -0.093 0.000 3.284 42 V HA 0.886 5.004 4.120 -0.004 0.000 0.309 42 V C 1.123 177.165 176.094 -0.087 0.000 1.190 42 V CA 0.192 62.431 62.300 -0.101 0.000 1.038 42 V CB 0.572 32.340 31.823 -0.091 0.000 1.198 42 V HN 0.517 nan 8.190 nan 0.000 0.465 43 G N 1.249 109.997 108.800 -0.086 0.000 2.660 43 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.321 43 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.321 43 G C 1.075 175.935 174.900 -0.066 0.000 1.246 43 G CA 1.094 46.154 45.100 -0.065 0.000 1.000 43 G HN 1.628 nan 8.290 nan 0.000 0.550 44 S N 0.891 116.568 115.700 -0.039 0.000 2.481 44 S HA 0.026 4.493 4.470 -0.004 0.000 0.231 44 S C 2.146 176.732 174.600 -0.022 0.000 0.996 44 S CA 1.308 59.496 58.200 -0.020 0.000 0.942 44 S CB -0.072 63.125 63.200 -0.004 0.000 0.768 44 S HN 0.493 nan 8.310 nan 0.000 0.520 45 R N 1.522 121.997 120.500 -0.041 0.000 2.299 45 R HA 0.166 4.503 4.340 -0.004 0.000 0.197 45 R C 0.854 177.113 176.300 -0.067 0.000 0.971 45 R CA -0.016 56.062 56.100 -0.036 0.000 1.030 45 R CB -0.559 29.717 30.300 -0.039 0.000 0.932 45 R HN 0.378 nan 8.270 nan 0.000 0.477 46 R N 0.812 121.224 120.500 -0.147 0.000 2.502 46 R HA -0.123 4.214 4.340 -0.004 0.000 0.292 46 R C -0.306 175.798 176.300 -0.326 0.000 0.998 46 R CA 0.449 56.341 56.100 -0.346 0.000 1.056 46 R CB -0.003 29.964 30.300 -0.555 0.000 0.939 46 R HN 0.081 nan 8.270 nan 0.000 0.411 47 F N -0.423 119.533 119.950 0.011 0.000 2.619 47 F HA -0.284 4.241 4.527 -0.004 0.000 0.425 47 F C 0.070 175.858 175.800 -0.021 0.000 0.575 47 F CA 0.523 58.507 58.000 -0.027 0.000 1.289 47 F CB -1.469 37.505 39.000 -0.043 0.000 1.859 47 F HN 0.464 nan 8.300 nan 0.000 0.280 48 M N 0.752 120.423 119.600 0.119 0.000 2.368 48 M HA 0.400 4.878 4.480 -0.004 0.000 0.311 48 M C -1.930 174.402 176.300 0.053 0.000 1.168 48 M CA -1.550 53.798 55.300 0.080 0.000 1.044 48 M CB 0.296 32.928 32.600 0.053 0.000 1.506 48 M HN -0.345 nan 8.290 nan 0.000 0.475 49 P HA 0.163 nan 4.420 nan 0.000 0.271 49 P C -2.327 175.006 177.300 0.055 0.000 1.216 49 P CA -0.594 62.541 63.100 0.059 0.000 0.776 49 P CB -0.305 31.438 31.700 0.071 0.000 0.881 50 P HA 0.117 nan 4.420 nan 0.000 0.272 50 P C -0.763 176.579 177.300 0.070 0.000 1.240 50 P CA 0.144 63.280 63.100 0.061 0.000 0.791 50 P CB 1.003 32.767 31.700 0.108 0.000 0.978 51 E N 1.156 121.386 120.200 0.050 0.000 2.288 51 E HA 0.436 4.783 4.350 -0.004 0.000 0.268 51 E C -2.514 174.133 176.600 0.079 0.000 0.885 51 E CA -2.439 53.998 56.400 0.062 0.000 0.767 51 E CB 1.123 30.847 29.700 0.039 0.000 1.220 51 E HN 0.315 nan 8.360 nan 0.000 0.427 52 P HA -0.069 nan 4.420 nan 0.000 0.267 52 P C -0.608 176.767 177.300 0.124 0.000 1.200 52 P CA -0.099 63.091 63.100 0.150 0.000 0.772 52 P CB 0.478 32.267 31.700 0.148 0.000 0.855 53 K N 4.146 124.642 120.400 0.160 0.000 2.416 53 K HA 0.081 4.398 4.320 -0.004 0.000 0.283 53 K C 0.210 176.932 176.600 0.204 0.000 1.037 53 K CA 0.209 56.588 56.287 0.153 0.000 0.995 53 K CB 0.238 32.859 32.500 0.202 0.000 0.938 53 K HN 0.387 nan 8.250 nan 0.000 0.475 54 R N 4.113 124.711 120.500 0.163 0.000 2.643 54 R HA 0.107 4.444 4.340 -0.004 0.000 0.270 54 R C -1.941 174.499 176.300 0.233 0.000 1.061 54 R CA -1.347 54.844 56.100 0.152 0.000 1.107 54 R CB -0.331 30.037 30.300 0.113 0.000 0.999 54 R HN 0.417 nan 8.270 nan 0.000 0.460 55 P HA -0.040 nan 4.420 nan 0.000 0.270 55 P C -1.234 176.175 177.300 0.182 0.000 1.223 55 P CA -0.083 63.038 63.100 0.036 0.000 0.785 55 P CB 0.348 31.989 31.700 -0.097 0.000 0.923 56 W N 0.017 121.353 121.300 0.061 0.000 2.950 56 W HA 0.692 5.349 4.660 -0.004 0.000 0.340 56 W C -0.953 175.595 176.519 0.047 0.000 1.139 56 W CA -0.896 56.481 57.345 0.053 0.000 1.188 56 W CB 0.342 29.840 29.460 0.065 0.000 1.426 56 W HN 0.377 nan 8.180 nan 0.000 0.531 57 S N 1.848 117.692 115.700 0.241 0.000 2.690 57 S HA 0.913 5.380 4.470 -0.004 0.000 0.291 57 S C 0.330 175.081 174.600 0.252 0.000 1.138 57 S CA -0.059 58.222 58.200 0.134 0.000 1.013 57 S CB 1.049 64.300 63.200 0.084 0.000 1.053 57 S HN 2.248 nan 8.310 nan 0.000 0.539 58 G N -0.530 108.375 108.800 0.175 0.000 2.728 58 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.294 58 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.294 58 G C -1.010 174.050 174.900 0.266 0.000 1.342 58 G CA -0.462 44.748 45.100 0.184 0.000 0.866 58 G HN 1.605 nan 8.290 nan 0.000 0.534 59 V N 0.965 121.000 119.914 0.202 0.000 2.313 59 V HA 0.531 4.648 4.120 -0.004 0.000 0.278 59 V C 0.800 176.992 176.094 0.163 0.000 1.017 59 V CA -0.301 62.129 62.300 0.216 0.000 0.823 59 V CB 1.058 32.964 31.823 0.138 0.000 1.010 59 V HN 0.901 nan 8.190 nan 0.000 0.443 60 L N 4.219 125.554 121.223 0.187 0.000 2.416 60 L HA 0.326 4.663 4.340 -0.004 0.000 0.272 60 L C 0.521 177.397 176.870 0.010 0.000 1.161 60 L CA 0.328 55.156 54.840 -0.021 0.000 0.845 60 L CB 0.699 42.568 42.059 -0.316 0.000 1.119 60 L HN 0.662 nan 8.230 nan 0.000 0.464 61 D N 4.443 124.818 120.400 -0.042 0.000 2.325 61 D HA 0.232 4.870 4.640 -0.004 0.000 0.251 61 D C -0.472 175.791 176.300 -0.062 0.000 1.196 61 D CA 0.005 53.979 54.000 -0.043 0.000 0.866 61 D CB 1.554 42.316 40.800 -0.064 0.000 1.101 61 D HN 0.686 nan 8.370 nan 0.000 0.476 62 A N 3.156 125.955 122.820 -0.036 0.000 3.041 62 A HA 0.195 4.513 4.320 -0.004 0.000 0.307 62 A C 0.945 178.440 177.584 -0.149 0.000 1.116 62 A CA -0.422 51.589 52.037 -0.043 0.000 1.001 62 A CB -0.201 18.869 19.000 0.117 0.000 1.112 62 A HN 0.530 nan 8.150 nan 0.000 0.556 63 T N -2.903 111.542 114.554 -0.181 0.000 3.092 63 T HA 0.310 4.658 4.350 -0.004 0.000 0.258 63 T C 0.546 175.076 174.700 -0.284 0.000 1.031 63 T CA 0.617 62.571 62.100 -0.244 0.000 0.925 63 T CB -0.384 68.367 68.868 -0.196 0.000 1.036 63 T HN 0.669 nan 8.240 nan 0.000 0.544 64 T N -1.179 113.207 114.554 -0.281 0.000 2.883 64 T HA 0.681 5.029 4.350 -0.004 0.000 0.301 64 T C -0.809 173.714 174.700 -0.295 0.000 1.158 64 T CA -0.966 60.955 62.100 -0.298 0.000 1.007 64 T CB 1.063 69.821 68.868 -0.183 0.000 1.186 64 T HN 0.121 nan 8.240 nan 0.000 0.499 65 F N 1.679 121.551 119.950 -0.130 0.000 2.429 65 F HA 0.360 4.884 4.527 -0.005 0.000 0.348 65 F C 1.466 177.159 175.800 -0.178 0.000 1.109 65 F CA -0.654 57.272 58.000 -0.123 0.000 1.232 65 F CB 0.990 39.945 39.000 -0.075 0.000 1.157 65 F HN 0.413 nan 8.300 nan 0.000 0.564 66 Q N 2.049 121.846 119.800 -0.004 0.000 2.189 66 Q HA 0.209 4.546 4.340 -0.004 0.000 0.193 66 Q C -0.152 175.763 176.000 -0.142 0.000 1.034 66 Q CA -0.628 55.018 55.803 -0.262 0.000 1.062 66 Q CB 0.613 28.900 28.738 -0.751 0.000 1.118 66 Q HN 0.567 nan 8.270 nan 0.000 0.569 67 N N -0.457 118.135 118.700 -0.181 0.000 2.307 67 N HA 0.007 4.744 4.740 -0.004 0.000 0.230 67 N C -0.487 174.998 175.510 -0.041 0.000 1.297 67 N CA 0.210 53.209 53.050 -0.085 0.000 0.884 67 N CB 0.363 38.818 38.487 -0.053 0.000 1.115 67 N HN 0.164 nan 8.380 nan 0.000 0.436 68 V N 0.820 120.696 119.914 -0.063 0.000 2.547 68 V HA 0.159 4.276 4.120 -0.004 0.000 0.299 68 V C 0.309 176.363 176.094 -0.065 0.000 1.040 68 V CA -0.858 61.394 62.300 -0.081 0.000 0.913 68 V CB 1.672 33.412 31.823 -0.138 0.000 0.992 68 V HN 0.729 nan 8.190 nan 0.000 0.449 69 c N 3.905 122.476 118.600 -0.048 0.000 2.634 69 c HA 0.113 4.681 4.570 -0.004 0.000 0.418 69 c C 0.497 174.542 174.090 -0.075 0.000 1.373 69 c CA -0.564 55.739 56.329 -0.044 0.000 1.756 69 c CB -1.215 41.296 42.510 0.002 0.000 2.589 69 c HN 0.753 nan 8.230 nan 0.000 0.602 70 Y N 4.235 124.371 120.300 -0.273 0.000 2.865 70 Y HA 0.095 4.643 4.550 -0.004 0.000 0.338 70 Y C 0.927 176.790 175.900 -0.062 0.000 1.269 70 Y CA 1.176 59.108 58.100 -0.280 0.000 1.585 70 Y CB 0.041 38.099 38.460 -0.672 0.000 1.224 70 Y HN 0.757 nan 8.280 nan 0.000 0.554 71 Q N 3.895 123.597 119.800 -0.163 0.000 2.575 71 Q HA 0.243 4.580 4.340 -0.004 0.000 0.290 71 Q C -1.833 174.233 176.000 0.111 0.000 0.963 71 Q CA -1.272 54.597 55.803 0.111 0.000 0.783 71 Q CB 1.272 30.076 28.738 0.109 0.000 1.467 71 Q HN 0.585 nan 8.270 nan 0.000 0.402 72 Y N 1.044 121.468 120.300 0.208 0.000 2.497 72 Y HA 0.388 4.935 4.550 -0.004 0.000 0.334 72 Y C -0.944 175.090 175.900 0.223 0.000 1.199 72 Y CA 0.053 58.303 58.100 0.250 0.000 1.425 72 Y CB 1.006 39.723 38.460 0.428 0.000 1.291 72 Y HN 0.439 nan 8.280 nan 0.000 0.562 73 V N 6.657 126.204 119.914 -0.611 0.000 2.370 73 V HA 0.110 4.228 4.120 -0.004 0.000 0.283 73 V C -0.298 175.360 176.094 -0.727 0.000 1.023 73 V CA -1.050 60.983 62.300 -0.446 0.000 0.857 73 V CB 1.298 32.946 31.823 -0.292 0.000 0.985 73 V HN 0.736 nan 8.190 nan 0.000 0.443 74 D N 4.203 124.492 120.400 -0.184 0.000 2.344 74 D HA 0.061 4.699 4.640 -0.004 0.000 0.253 74 D C 0.857 177.187 176.300 0.051 0.000 1.255 74 D CA 0.017 54.075 54.000 0.097 0.000 0.894 74 D CB 1.250 42.276 40.800 0.376 0.000 1.067 74 D HN 0.744 nan 8.370 nan 0.000 0.492 75 T N 1.707 116.264 114.554 0.004 0.000 3.275 75 T HA 0.074 4.421 4.350 -0.004 0.000 0.265 75 T C 1.464 176.155 174.700 -0.014 0.000 0.978 75 T CA -0.595 61.505 62.100 -0.000 0.000 0.923 75 T CB 0.011 68.853 68.868 -0.043 0.000 1.126 75 T HN 0.215 nan 8.240 nan 0.000 0.538 76 L N 0.494 121.693 121.223 -0.039 0.000 2.056 76 L HA 0.274 4.612 4.340 -0.004 0.000 0.207 76 L C -0.330 176.249 176.870 -0.485 0.000 1.078 76 L CA 1.444 56.084 54.840 -0.333 0.000 0.749 76 L CB -0.353 41.355 42.059 -0.585 0.000 0.901 76 L HN 0.449 nan 8.230 nan 0.000 0.433 77 Y N 0.193 120.506 120.300 0.021 0.000 2.749 77 Y HA 0.457 5.005 4.550 -0.004 0.000 0.343 77 Y C -2.235 173.688 175.900 0.038 0.000 1.015 77 Y CA -3.572 54.522 58.100 -0.009 0.000 1.270 77 Y CB -0.011 38.406 38.460 -0.071 0.000 1.097 77 Y HN 0.044 nan 8.280 nan 0.000 0.571 78 P HA 0.100 nan 4.420 nan 0.000 0.263 78 P C 0.982 178.331 177.300 0.081 0.000 1.195 78 P CA 1.517 64.663 63.100 0.076 0.000 0.762 78 P CB 0.708 32.429 31.700 0.035 0.000 0.799 79 G N 2.499 111.329 108.800 0.050 0.000 2.179 79 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.260 79 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.260 79 G C -0.049 174.875 174.900 0.041 0.000 0.977 79 G CA -0.418 44.694 45.100 0.020 0.000 0.641 79 G HN 0.528 nan 8.290 nan 0.000 0.533 80 F N 1.993 121.881 119.950 -0.103 0.000 2.420 80 F HA 0.573 5.098 4.527 -0.004 0.000 0.352 80 F C 1.244 176.916 175.800 -0.213 0.000 1.108 80 F CA -0.642 57.236 58.000 -0.203 0.000 1.162 80 F CB 1.136 39.976 39.000 -0.267 0.000 1.118 80 F HN 0.132 nan 8.300 nan 0.000 0.510 81 E N 3.550 123.240 120.200 -0.850 0.000 2.268 81 E HA -0.080 4.267 4.350 -0.004 0.000 0.195 81 E C 1.940 177.992 176.600 -0.915 0.000 0.995 81 E CA 0.947 56.909 56.400 -0.731 0.000 0.836 81 E CB -0.052 29.310 29.700 -0.563 0.000 0.763 81 E HN 1.032 nan 8.360 nan 0.000 0.491 82 G N 0.547 108.183 108.800 -1.941 0.000 2.421 82 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.216 82 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.216 82 G C 1.723 176.601 174.900 -0.037 0.000 1.171 82 G CA 1.645 46.001 45.100 -1.240 0.000 0.775 82 G HN 0.444 nan 8.290 nan 0.000 0.543 83 T N -1.225 113.357 114.554 0.047 0.000 2.976 83 T HA 0.106 4.453 4.350 -0.004 0.000 0.257 83 T C 1.978 176.823 174.700 0.243 0.000 1.051 83 T CA 1.234 63.592 62.100 0.431 0.000 1.141 83 T CB -0.154 69.027 68.868 0.522 0.000 0.881 83 T HN 0.399 nan 8.240 nan 0.000 0.461 84 E N 1.828 122.034 120.200 0.010 0.000 2.268 84 E HA -0.022 4.325 4.350 -0.004 0.000 0.195 84 E C 2.129 178.614 176.600 -0.191 0.000 0.995 84 E CA 1.063 57.423 56.400 -0.066 0.000 0.836 84 E CB -0.411 29.226 29.700 -0.104 0.000 0.763 84 E HN 0.758 nan 8.360 nan 0.000 0.491 85 M N -1.618 117.763 119.600 -0.365 0.000 2.700 85 M HA -0.057 4.421 4.480 -0.004 0.000 0.249 85 M C 0.715 176.554 176.300 -0.768 0.000 1.082 85 M CA 1.304 56.230 55.300 -0.623 0.000 1.077 85 M CB -0.309 31.799 32.600 -0.820 0.000 1.477 85 M HN 0.044 nan 8.290 nan 0.000 0.529 86 W N 1.026 122.240 121.300 -0.143 0.000 3.103 86 W HA 0.332 4.989 4.660 -0.005 0.000 0.325 86 W C 0.116 176.550 176.519 -0.141 0.000 1.170 86 W CA -0.824 56.433 57.345 -0.147 0.000 1.712 86 W CB -0.190 29.220 29.460 -0.082 0.000 1.068 86 W HN 0.150 nan 8.180 nan 0.000 0.592 87 N N 3.254 121.969 118.700 0.025 0.000 2.381 87 N HA 0.039 4.777 4.740 -0.004 0.000 0.241 87 N C -2.180 173.266 175.510 -0.107 0.000 1.279 87 N CA -1.203 51.827 53.050 -0.034 0.000 0.896 87 N CB 0.256 38.706 38.487 -0.062 0.000 1.118 87 N HN -0.347 nan 8.380 nan 0.000 0.438 88 P HA -0.007 nan 4.420 nan 0.000 0.269 88 P C -0.788 176.416 177.300 -0.160 0.000 1.209 88 P CA -0.030 62.974 63.100 -0.161 0.000 0.776 88 P CB 0.499 32.104 31.700 -0.159 0.000 0.876 89 N N 1.694 120.286 118.700 -0.179 0.000 2.282 89 N HA 0.109 4.847 4.740 -0.004 0.000 0.240 89 N C 0.103 175.538 175.510 -0.124 0.000 1.182 89 N CA -0.251 52.704 53.050 -0.158 0.000 0.874 89 N CB 0.447 38.821 38.487 -0.188 0.000 1.126 89 N HN 0.231 nan 8.380 nan 0.000 0.516 90 R N -0.254 120.173 120.500 -0.122 0.000 2.752 90 R HA 0.307 4.644 4.340 -0.004 0.000 0.271 90 R C -0.833 175.409 176.300 -0.097 0.000 1.026 90 R CA -0.643 55.401 56.100 -0.092 0.000 0.901 90 R CB 0.878 31.131 30.300 -0.080 0.000 1.243 90 R HN 0.039 nan 8.270 nan 0.000 0.463 91 E N 1.050 121.202 120.200 -0.080 0.000 2.415 91 E HA 0.159 4.507 4.350 -0.004 0.000 0.262 91 E C -0.323 176.228 176.600 -0.083 0.000 1.038 91 E CA 0.151 56.505 56.400 -0.077 0.000 0.921 91 E CB 0.419 30.085 29.700 -0.057 0.000 0.950 91 E HN 0.264 nan 8.360 nan 0.000 0.438 92 L N 2.190 123.356 121.223 -0.095 0.000 2.326 92 L HA 0.400 4.738 4.340 -0.004 0.000 0.278 92 L C 0.337 177.220 176.870 0.023 0.000 1.092 92 L CA -0.249 54.525 54.840 -0.111 0.000 0.810 92 L CB 1.092 42.960 42.059 -0.318 0.000 1.153 92 L HN 0.363 nan 8.230 nan 0.000 0.439 93 S N 1.149 116.879 115.700 0.050 0.000 2.547 93 S HA 0.228 4.696 4.470 -0.004 0.000 0.270 93 S C 0.216 174.811 174.600 -0.009 0.000 1.150 93 S CA -0.648 57.591 58.200 0.064 0.000 0.850 93 S CB 1.783 64.992 63.200 0.015 0.000 1.118 93 S HN 0.742 nan 8.310 nan 0.000 0.461 94 E N 0.725 120.864 120.200 -0.101 0.000 2.285 94 E HA -0.044 4.303 4.350 -0.004 0.000 0.194 94 E C -0.358 176.178 176.600 -0.106 0.000 0.997 94 E CA 0.412 56.691 56.400 -0.202 0.000 0.845 94 E CB 0.107 29.645 29.700 -0.269 0.000 0.782 94 E HN 0.559 nan 8.360 nan 0.000 0.491 95 D N 0.437 120.809 120.400 -0.046 0.000 2.470 95 D HA -0.019 4.618 4.640 -0.004 0.000 0.226 95 D C -0.015 176.358 176.300 0.121 0.000 1.196 95 D CA -0.160 53.844 54.000 0.008 0.000 0.979 95 D CB -0.083 40.740 40.800 0.040 0.000 1.059 95 D HN 0.135 nan 8.370 nan 0.000 0.515 96 c N 2.498 121.132 118.600 0.056 0.000 3.626 96 c HA 0.381 4.948 4.570 -0.004 0.000 0.276 96 c C 0.581 174.713 174.090 0.069 0.000 1.694 96 c CA -0.704 55.723 56.329 0.163 0.000 1.785 96 c CB -1.294 41.255 42.510 0.064 0.000 3.152 96 c HN 0.416 nan 8.230 nan 0.000 0.571 97 L N 2.450 123.464 121.223 -0.349 0.000 2.399 97 L HA 0.427 4.764 4.340 -0.004 0.000 0.257 97 L C -0.924 175.245 176.870 -1.169 0.000 1.236 97 L CA 0.349 54.754 54.840 -0.726 0.000 1.144 97 L CB -0.603 40.877 42.059 -0.966 0.000 1.379 97 L HN 0.384 nan 8.230 nan 0.000 0.414 98 Y N 1.880 122.060 120.300 -0.200 0.000 2.536 98 Y HA 0.660 5.208 4.550 -0.004 0.000 0.347 98 Y C -0.064 175.991 175.900 0.259 0.000 1.000 98 Y CA -1.228 56.858 58.100 -0.023 0.000 1.051 98 Y CB 2.044 40.482 38.460 -0.036 0.000 1.259 98 Y HN 0.197 nan 8.280 nan 0.000 0.468 99 L N -0.164 121.250 121.223 0.318 0.000 2.309 99 L HA 0.771 5.109 4.340 -0.004 0.000 0.261 99 L C -1.258 175.640 176.870 0.046 0.000 1.021 99 L CA -1.174 53.760 54.840 0.157 0.000 0.823 99 L CB 1.659 43.663 42.059 -0.091 0.000 1.366 99 L HN 0.462 nan 8.230 nan 0.000 0.423 100 N N 0.113 118.851 118.700 0.064 0.000 2.272 100 N HA 0.754 5.492 4.740 -0.004 0.000 0.305 100 N C -1.447 174.018 175.510 -0.074 0.000 1.103 100 N CA -0.466 52.548 53.050 -0.059 0.000 0.791 100 N CB 2.828 41.272 38.487 -0.072 0.000 1.356 100 N HN 0.508 nan 8.380 nan 0.000 0.486 101 V N 1.131 120.933 119.914 -0.187 0.000 2.638 101 V HA 0.457 4.574 4.120 -0.004 0.000 0.306 101 V C -0.893 175.226 176.094 0.041 0.000 1.052 101 V CA -0.797 61.479 62.300 -0.041 0.000 0.885 101 V CB 2.352 33.988 31.823 -0.312 0.000 0.999 101 V HN 0.559 nan 8.190 nan 0.000 0.424 102 W N 2.800 124.223 121.300 0.206 0.000 2.632 102 W HA 0.698 5.355 4.660 -0.005 0.000 0.328 102 W C 0.015 176.669 176.519 0.224 0.000 1.044 102 W CA -0.436 57.047 57.345 0.230 0.000 1.225 102 W CB 2.554 32.124 29.460 0.183 0.000 1.396 102 W HN 0.662 nan 8.180 nan 0.000 0.499 103 T N 0.193 115.039 114.554 0.487 0.000 2.896 103 T HA 0.531 4.879 4.350 -0.004 0.000 0.297 103 T C -2.625 172.278 174.700 0.339 0.000 1.108 103 T CA -2.073 60.251 62.100 0.373 0.000 1.004 103 T CB 2.484 71.579 68.868 0.379 0.000 1.159 103 T HN 0.059 nan 8.240 nan 0.000 0.499 104 P HA 0.237 nan 4.420 nan 0.000 0.275 104 P C -1.488 175.975 177.300 0.272 0.000 1.266 104 P CA -0.362 62.872 63.100 0.223 0.000 0.793 104 P CB 0.472 32.262 31.700 0.150 0.000 1.074 105 Y N 1.329 121.692 120.300 0.105 0.000 2.338 105 Y HA 0.378 4.926 4.550 -0.003 0.000 0.333 105 Y C -1.995 173.945 175.900 0.065 0.000 0.968 105 Y CA -2.281 55.873 58.100 0.090 0.000 1.123 105 Y CB 1.014 39.516 38.460 0.070 0.000 1.165 105 Y HN 0.301 nan 8.280 nan 0.000 0.452 106 P HA 0.116 nan 4.420 nan 0.000 0.285 106 P C -0.744 176.491 177.300 -0.107 0.000 1.282 106 P CA -0.466 62.314 63.100 -0.532 0.000 0.778 106 P CB 0.921 32.370 31.700 -0.418 0.000 1.222 107 R N 0.526 121.000 120.500 -0.043 0.000 2.641 107 R HA 0.237 4.574 4.340 -0.004 0.000 0.269 107 R C -1.783 174.538 176.300 0.035 0.000 1.074 107 R CA -1.213 54.927 56.100 0.067 0.000 1.133 107 R CB -0.199 30.145 30.300 0.074 0.000 1.029 107 R HN 0.393 nan 8.270 nan 0.000 0.488 108 P HA 0.084 nan 4.420 nan 0.000 0.275 108 P C -0.903 176.413 177.300 0.026 0.000 1.228 108 P CA -0.117 63.009 63.100 0.044 0.000 0.786 108 P CB 1.583 33.321 31.700 0.064 0.000 0.927 109 A N 1.966 124.795 122.820 0.014 0.000 2.178 109 A HA 0.201 4.518 4.320 -0.004 0.000 0.211 109 A C 0.643 178.232 177.584 0.008 0.000 1.157 109 A CA 0.570 52.610 52.037 0.006 0.000 0.780 109 A CB -0.143 18.856 19.000 -0.001 0.000 0.828 109 A HN 0.551 nan 8.150 nan 0.000 0.476 110 S N 0.112 115.820 115.700 0.014 0.000 2.541 110 S HA 0.507 4.975 4.470 -0.004 0.000 0.280 110 S C -3.041 171.571 174.600 0.020 0.000 1.112 110 S CA -1.096 57.111 58.200 0.012 0.000 0.925 110 S CB 1.500 64.705 63.200 0.007 0.000 1.067 110 S HN -0.020 nan 8.310 nan 0.000 0.479 111 P HA 0.007 nan 4.420 nan 0.000 0.251 111 P C -0.531 176.786 177.300 0.028 0.000 1.154 111 P CA 0.699 63.814 63.100 0.025 0.000 0.805 111 P CB -0.311 31.397 31.700 0.012 0.000 0.759 112 T N 6.153 120.735 114.554 0.046 0.000 2.909 112 T HA 0.324 4.671 4.350 -0.004 0.000 0.289 112 T C -2.207 172.525 174.700 0.053 0.000 1.005 112 T CA -1.537 60.592 62.100 0.048 0.000 1.084 112 T CB 0.496 69.404 68.868 0.068 0.000 0.975 112 T HN 0.113 nan 8.240 nan 0.000 0.509 113 P HA 0.216 nan 4.420 nan 0.000 0.268 113 P C -0.979 176.364 177.300 0.071 0.000 1.205 113 P CA -0.291 62.834 63.100 0.040 0.000 0.771 113 P CB 0.492 32.197 31.700 0.008 0.000 0.858 114 V N 4.785 124.757 119.914 0.097 0.000 2.483 114 V HA 0.346 4.464 4.120 -0.004 0.000 0.295 114 V C 0.194 176.372 176.094 0.139 0.000 1.035 114 V CA -0.520 61.857 62.300 0.128 0.000 0.896 114 V CB 1.340 33.252 31.823 0.148 0.000 0.986 114 V HN 0.365 nan 8.190 nan 0.000 0.447 115 L N 5.656 126.977 121.223 0.164 0.000 2.325 115 L HA 0.591 4.928 4.340 -0.004 0.000 0.281 115 L C -0.713 176.393 176.870 0.393 0.000 1.004 115 L CA -0.279 54.682 54.840 0.202 0.000 0.823 115 L CB 1.622 43.705 42.059 0.041 0.000 1.236 115 L HN 0.491 nan 8.230 nan 0.000 0.415 116 I N 3.125 123.957 120.570 0.436 0.000 2.339 116 I HA 0.238 4.406 4.170 -0.004 0.000 0.290 116 I C -0.650 175.759 176.117 0.488 0.000 0.994 116 I CA -0.441 61.093 61.300 0.391 0.000 1.191 116 I CB 1.585 39.693 38.000 0.181 0.000 1.343 116 I HN 0.628 nan 8.210 nan 0.000 0.458 117 W N 8.497 129.918 121.300 0.202 0.000 2.390 117 W HA 0.562 5.219 4.660 -0.005 0.000 0.312 117 W C -1.571 174.870 176.519 -0.131 0.000 1.123 117 W CA -0.663 56.582 57.345 -0.167 0.000 1.202 117 W CB 1.249 30.640 29.460 -0.115 0.000 1.251 117 W HN 0.340 nan 8.180 nan 0.000 0.511 118 I N 8.917 128.857 120.570 -1.049 0.000 2.355 118 I HA 0.087 4.255 4.170 -0.004 0.000 0.288 118 I C -0.259 175.106 176.117 -1.253 0.000 0.999 118 I CA -1.132 59.670 61.300 -0.831 0.000 1.163 118 I CB 0.768 38.441 38.000 -0.545 0.000 1.316 118 I HN 0.306 nan 8.210 nan 0.000 0.454 119 Y N 4.602 124.511 120.300 -0.651 0.000 2.379 119 Y HA 0.713 5.261 4.550 -0.004 0.000 0.337 119 Y C 0.697 176.449 175.900 -0.246 0.000 1.238 119 Y CA -0.868 56.934 58.100 -0.496 0.000 1.405 119 Y CB 0.068 38.421 38.460 -0.179 0.000 1.310 119 Y HN 0.543 nan 8.280 nan 0.000 0.569 120 G N -0.605 108.206 108.800 0.018 0.000 2.606 120 G HA2 0.490 4.447 3.960 -0.004 0.000 0.262 120 G HA3 0.490 4.447 3.960 -0.004 0.000 0.262 120 G C 0.223 175.078 174.900 -0.075 0.000 1.394 120 G CA -0.932 44.101 45.100 -0.111 0.000 1.044 120 G HN 1.740 nan 8.290 nan 0.000 0.553 121 G N -2.756 105.840 108.800 -0.340 0.000 2.244 121 G HA2 0.404 4.362 3.960 -0.004 0.000 0.163 121 G HA3 0.404 4.362 3.960 -0.004 0.000 0.163 121 G C 1.050 175.417 174.900 -0.889 0.000 1.064 121 G CA 0.663 45.455 45.100 -0.513 0.000 0.757 121 G HN 2.294 nan 8.290 nan 0.000 0.484 122 G N -0.438 107.796 108.800 -0.943 0.000 2.244 122 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.274 122 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.274 122 G C 0.944 175.470 174.900 -0.624 0.000 1.002 122 G CA 0.906 45.177 45.100 -1.382 0.000 0.740 122 G HN 1.814 nan 8.290 nan 0.000 0.516 123 F N -3.428 116.361 119.950 -0.268 0.000 2.914 123 F HA -0.301 4.223 4.527 -0.005 0.000 0.304 123 F C 1.414 177.314 175.800 0.166 0.000 0.712 123 F CA 2.013 60.020 58.000 0.012 0.000 1.211 123 F CB -2.103 36.799 39.000 -0.163 0.000 1.515 123 F HN 0.908 nan 8.300 nan 0.000 0.350 124 Y N -1.272 119.132 120.300 0.173 0.000 2.432 124 Y HA 0.650 5.197 4.550 -0.004 0.000 0.252 124 Y C 0.591 176.612 175.900 0.201 0.000 1.097 124 Y CA 0.185 58.398 58.100 0.189 0.000 1.250 124 Y CB 0.007 38.501 38.460 0.057 0.000 1.245 124 Y HN 0.102 nan 8.280 nan 0.000 0.522 125 S N -0.504 114.966 115.700 -0.384 0.000 2.656 125 S HA 0.909 5.377 4.470 -0.004 0.000 0.273 125 S C -0.278 174.211 174.600 -0.185 0.000 1.168 125 S CA -0.423 57.650 58.200 -0.212 0.000 0.817 125 S CB 1.624 64.666 63.200 -0.264 0.000 1.146 125 S HN 1.335 nan 8.310 nan 0.000 0.475 126 G N -0.697 107.972 108.800 -0.218 0.000 2.335 126 G HA2 0.582 4.539 3.960 -0.004 0.000 0.592 126 G HA3 0.582 4.539 3.960 -0.004 0.000 0.592 126 G C -0.860 173.420 174.900 -1.034 0.000 1.442 126 G CA -0.099 44.698 45.100 -0.504 0.000 0.976 126 G HN 2.158 nan 8.290 nan 0.000 0.652 127 A N -0.838 121.104 122.820 -1.463 0.000 2.565 127 A HA 0.947 5.264 4.320 -0.004 0.000 0.298 127 A C 0.514 177.778 177.584 -0.533 0.000 1.062 127 A CA 0.535 51.987 52.037 -0.975 0.000 0.723 127 A CB 0.949 19.685 19.000 -0.440 0.000 1.282 127 A HN 2.570 nan 8.150 nan 0.000 0.400 128 A N 0.977 123.752 122.820 -0.076 0.000 2.235 128 A HA 0.259 4.577 4.320 -0.004 0.000 0.208 128 A C 1.670 179.308 177.584 0.091 0.000 1.172 128 A CA 1.734 53.967 52.037 0.327 0.000 0.786 128 A CB -0.505 18.784 19.000 0.481 0.000 0.804 128 A HN 1.901 nan 8.150 nan 0.000 0.479 129 S N -0.687 114.837 115.700 -0.293 0.000 2.556 129 S HA 0.360 4.827 4.470 -0.004 0.000 0.216 129 S C 0.416 174.604 174.600 -0.687 0.000 0.970 129 S CA -0.507 57.128 58.200 -0.943 0.000 0.912 129 S CB -0.573 61.939 63.200 -1.146 0.000 0.790 129 S HN 0.362 nan 8.310 nan 0.000 0.504 130 L N 1.948 122.911 121.223 -0.434 0.000 2.467 130 L HA 0.227 4.564 4.340 -0.004 0.000 0.270 130 L C 1.251 177.798 176.870 -0.538 0.000 1.205 130 L CA -0.592 53.940 54.840 -0.513 0.000 0.828 130 L CB 0.222 41.885 42.059 -0.660 0.000 1.101 130 L HN 0.065 nan 8.230 nan 0.000 0.479 131 D N 0.936 121.055 120.400 -0.469 0.000 2.133 131 D HA -0.149 4.488 4.640 -0.004 0.000 0.195 131 D C 1.987 177.994 176.300 -0.488 0.000 0.997 131 D CA 1.372 55.153 54.000 -0.366 0.000 0.840 131 D CB -0.088 40.528 40.800 -0.307 0.000 0.947 131 D HN 0.503 nan 8.370 nan 0.000 0.452 132 V N -0.992 118.463 119.914 -0.766 0.000 3.026 132 V HA -0.180 3.938 4.120 -0.004 0.000 0.265 132 V C 1.061 176.473 176.094 -1.137 0.000 1.121 132 V CA 1.104 62.884 62.300 -0.867 0.000 1.142 132 V CB -1.194 30.052 31.823 -0.962 0.000 0.730 132 V HN 0.101 nan 8.190 nan 0.000 0.503 133 Y N -0.210 119.513 120.300 -0.962 0.000 2.636 133 Y HA 0.450 4.998 4.550 -0.004 0.000 0.260 133 Y C 0.750 176.114 175.900 -0.893 0.000 1.177 133 Y CA -2.057 55.099 58.100 -1.573 0.000 1.209 133 Y CB -0.591 37.355 38.460 -0.858 0.000 1.166 133 Y HN 0.209 nan 8.280 nan 0.000 0.531 134 D N 1.022 121.179 120.400 -0.404 0.000 2.349 134 D HA 0.064 4.701 4.640 -0.004 0.000 0.266 134 D C 1.333 177.451 176.300 -0.303 0.000 1.293 134 D CA 0.371 54.243 54.000 -0.215 0.000 0.926 134 D CB 0.953 41.768 40.800 0.024 0.000 1.090 134 D HN 0.466 nan 8.370 nan 0.000 0.502 135 G N 3.860 111.942 108.800 -1.196 0.000 3.210 135 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.220 135 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.220 135 G C 1.439 175.802 174.900 -0.893 0.000 1.200 135 G CA -0.009 44.545 45.100 -0.910 0.000 0.834 135 G HN 0.601 nan 8.290 nan 0.000 0.524 136 R N -0.895 119.090 120.500 -0.859 0.000 2.115 136 R HA 0.023 4.360 4.340 -0.004 0.000 0.230 136 R C 1.564 177.644 176.300 -0.367 0.000 1.111 136 R CA 1.015 56.831 56.100 -0.473 0.000 0.976 136 R CB -0.588 29.463 30.300 -0.415 0.000 0.870 136 R HN 0.338 nan 8.270 nan 0.000 0.445 137 F N 1.463 121.332 119.950 -0.134 0.000 2.128 137 F HA 0.016 4.540 4.527 -0.005 0.000 0.295 137 F C 2.268 178.015 175.800 -0.090 0.000 1.100 137 F CA 0.878 58.825 58.000 -0.089 0.000 1.260 137 F CB -0.387 38.555 39.000 -0.096 0.000 1.009 137 F HN -0.135 nan 8.300 nan 0.000 0.476 138 L N -0.222 121.038 121.223 0.061 0.000 2.131 138 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 138 L C 2.649 179.530 176.870 0.019 0.000 1.092 138 L CA 1.078 55.909 54.840 -0.014 0.000 0.759 138 L CB -0.812 41.182 42.059 -0.108 0.000 0.903 138 L HN 0.181 nan 8.230 nan 0.000 0.435 139 A N -1.080 121.757 122.820 0.029 0.000 1.872 139 A HA -0.215 4.103 4.320 -0.004 0.000 0.214 139 A C 2.277 179.912 177.584 0.085 0.000 1.187 139 A CA 1.286 53.379 52.037 0.093 0.000 0.614 139 A CB -0.482 18.622 19.000 0.174 0.000 0.826 139 A HN 0.349 nan 8.150 nan 0.000 0.442 140 Q N -0.086 119.750 119.800 0.060 0.000 2.079 140 Q HA -0.080 4.257 4.340 -0.004 0.000 0.200 140 Q C 2.039 178.074 176.000 0.059 0.000 0.974 140 Q CA 1.896 57.735 55.803 0.060 0.000 0.840 140 Q CB -0.158 28.595 28.738 0.025 0.000 0.898 140 Q HN 0.416 nan 8.270 nan 0.000 0.430 141 V N 0.721 120.670 119.914 0.059 0.000 2.878 141 V HA -0.033 4.084 4.120 -0.004 0.000 0.250 141 V C 1.154 177.267 176.094 0.031 0.000 1.075 141 V CA 1.111 63.440 62.300 0.048 0.000 1.096 141 V CB 0.134 31.989 31.823 0.053 0.000 0.724 141 V HN 0.183 nan 8.190 nan 0.000 0.467 142 E N -0.253 119.965 120.200 0.030 0.000 2.660 142 E HA 0.249 4.597 4.350 -0.004 0.000 0.216 142 E C 1.437 178.057 176.600 0.034 0.000 0.986 142 E CA 0.586 56.999 56.400 0.022 0.000 1.037 142 E CB 0.735 30.439 29.700 0.006 0.000 1.041 142 E HN 0.481 nan 8.360 nan 0.000 0.480 143 G N 2.116 110.946 108.800 0.050 0.000 2.283 143 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.280 143 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.280 143 G C 0.505 175.448 174.900 0.072 0.000 1.029 143 G CA 0.522 45.660 45.100 0.064 0.000 0.840 143 G HN 0.438 nan 8.290 nan 0.000 0.505 144 A N -1.035 121.829 122.820 0.074 0.000 2.340 144 A HA 0.712 5.030 4.320 -0.004 0.000 0.268 144 A C 0.327 177.992 177.584 0.135 0.000 1.100 144 A CA -0.061 52.024 52.037 0.080 0.000 0.803 144 A CB 1.463 20.491 19.000 0.047 0.000 1.043 144 A HN 1.096 nan 8.150 nan 0.000 0.488 145 V N 3.433 123.434 119.914 0.145 0.000 2.313 145 V HA 0.375 4.492 4.120 -0.004 0.000 0.278 145 V C -0.364 175.859 176.094 0.215 0.000 1.017 145 V CA -0.184 62.231 62.300 0.190 0.000 0.823 145 V CB 0.835 32.753 31.823 0.159 0.000 1.010 145 V HN 0.741 nan 8.190 nan 0.000 0.443 146 L N 6.549 127.955 121.223 0.304 0.000 2.333 146 L HA 0.758 5.095 4.340 -0.004 0.000 0.280 146 L C -0.964 176.190 176.870 0.474 0.000 1.004 146 L CA -0.391 54.670 54.840 0.368 0.000 0.820 146 L CB 1.916 44.178 42.059 0.338 0.000 1.247 146 L HN 0.385 nan 8.230 nan 0.000 0.416 147 V N 3.159 123.316 119.914 0.405 0.000 2.667 147 V HA 0.693 4.810 4.120 -0.004 0.000 0.308 147 V C -0.282 176.071 176.094 0.432 0.000 1.048 147 V CA -0.402 62.110 62.300 0.354 0.000 0.928 147 V CB 1.994 33.945 31.823 0.213 0.000 1.004 147 V HN 0.863 nan 8.190 nan 0.000 0.444 148 S N 5.245 121.197 115.700 0.420 0.000 2.572 148 S HA 0.791 5.259 4.470 -0.004 0.000 0.274 148 S C -0.931 173.862 174.600 0.322 0.000 1.150 148 S CA -0.804 57.667 58.200 0.452 0.000 0.944 148 S CB 1.982 65.580 63.200 0.663 0.000 1.071 148 S HN 0.874 nan 8.310 nan 0.000 0.479 149 M N 1.728 121.478 119.600 0.250 0.000 2.724 149 M HA 0.682 5.160 4.480 -0.004 0.000 0.310 149 M C -1.644 174.890 176.300 0.390 0.000 1.217 149 M CA -0.490 54.958 55.300 0.248 0.000 0.894 149 M CB 1.211 33.819 32.600 0.012 0.000 1.719 149 M HN 0.563 nan 8.290 nan 0.000 0.479 150 N N 1.888 120.869 118.700 0.468 0.000 2.473 150 N HA 0.660 5.397 4.740 -0.004 0.000 0.291 150 N C -1.616 174.149 175.510 0.424 0.000 1.083 150 N CA 0.050 53.372 53.050 0.454 0.000 0.951 150 N CB 0.981 39.667 38.487 0.332 0.000 1.164 150 N HN 0.710 nan 8.380 nan 0.000 0.480 151 Y N -1.668 118.807 120.300 0.293 0.000 2.534 151 Y HA 0.537 5.084 4.550 -0.004 0.000 0.345 151 Y C -0.138 175.883 175.900 0.201 0.000 1.031 151 Y CA -1.289 56.927 58.100 0.193 0.000 1.022 151 Y CB 0.824 39.334 38.460 0.082 0.000 1.292 151 Y HN 0.211 nan 8.280 nan 0.000 0.459 152 R N 2.076 122.744 120.500 0.280 0.000 2.585 152 R HA 0.411 4.749 4.340 -0.004 0.000 0.275 152 R C -0.061 176.442 176.300 0.338 0.000 1.018 152 R CA 0.213 56.434 56.100 0.202 0.000 1.072 152 R CB 0.517 30.884 30.300 0.112 0.000 0.953 152 R HN 0.722 nan 8.270 nan 0.000 0.419 153 V N -0.100 120.031 119.914 0.361 0.000 3.181 153 V HA 0.889 5.007 4.120 -0.004 0.000 0.314 153 V C 0.780 177.208 176.094 0.556 0.000 1.173 153 V CA -0.132 62.497 62.300 0.549 0.000 1.052 153 V CB 1.143 33.199 31.823 0.388 0.000 1.123 153 V HN 0.974 nan 8.190 nan 0.000 0.454 154 G N 1.444 110.596 108.800 0.587 0.000 2.578 154 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.275 154 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.275 154 G C 0.986 176.044 174.900 0.263 0.000 1.271 154 G CA 1.490 46.856 45.100 0.443 0.000 0.941 154 G HN 2.356 nan 8.290 nan 0.000 0.564 155 T N -1.788 112.636 114.554 -0.216 0.000 2.720 155 T HA -0.083 4.265 4.350 -0.004 0.000 0.268 155 T C 2.141 176.742 174.700 -0.165 0.000 1.037 155 T CA 2.582 64.305 62.100 -0.629 0.000 1.144 155 T CB -0.423 67.894 68.868 -0.918 0.000 0.864 155 T HN 0.599 nan 8.240 nan 0.000 0.444 156 F N 2.211 122.232 119.950 0.119 0.000 2.216 156 F HA 0.207 4.731 4.527 -0.004 0.000 0.300 156 F C 2.805 178.617 175.800 0.020 0.000 1.085 156 F CA 0.784 58.826 58.000 0.071 0.000 1.326 156 F CB -1.005 37.986 39.000 -0.016 0.000 1.027 156 F HN 0.360 nan 8.300 nan 0.000 0.497 157 G N -1.709 107.187 108.800 0.159 0.000 2.539 157 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.215 157 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.215 157 G C 0.853 175.207 174.900 -0.910 0.000 1.141 157 G CA 0.312 45.200 45.100 -0.353 0.000 0.806 157 G HN 0.382 nan 8.290 nan 0.000 0.533 158 F N -0.752 119.291 119.950 0.156 0.000 2.899 158 F HA 0.415 4.939 4.527 -0.005 0.000 0.337 158 F C 0.346 176.224 175.800 0.131 0.000 1.129 158 F CA -0.959 57.106 58.000 0.108 0.000 1.128 158 F CB 0.291 39.346 39.000 0.092 0.000 1.154 158 F HN -0.097 nan 8.300 nan 0.000 0.531 159 L N 2.239 123.530 121.223 0.114 0.000 2.513 159 L HA 0.514 4.851 4.340 -0.004 0.000 0.272 159 L C 0.100 176.936 176.870 -0.057 0.000 1.187 159 L CA 0.148 54.975 54.840 -0.023 0.000 0.895 159 L CB 0.289 42.005 42.059 -0.571 0.000 1.147 159 L HN 0.167 nan 8.230 nan 0.000 0.483 160 A N 5.985 128.825 122.820 0.034 0.000 2.469 160 A HA 0.789 5.107 4.320 -0.004 0.000 0.299 160 A C -0.971 176.587 177.584 -0.044 0.000 1.098 160 A CA -0.618 51.407 52.037 -0.021 0.000 0.737 160 A CB 1.511 20.529 19.000 0.029 0.000 1.312 160 A HN 0.722 nan 8.150 nan 0.000 0.414 161 L N 1.540 122.733 121.223 -0.049 0.000 2.475 161 L HA 0.267 4.604 4.340 -0.004 0.000 0.253 161 L C -2.614 174.244 176.870 -0.020 0.000 1.483 161 L CA -1.578 53.238 54.840 -0.041 0.000 0.869 161 L CB 1.708 43.732 42.059 -0.059 0.000 1.086 161 L HN 0.417 nan 8.230 nan 0.000 0.514 162 P HA -0.052 nan 4.420 nan 0.000 0.259 162 P C 0.993 178.294 177.300 0.001 0.000 1.155 162 P CA 1.455 64.554 63.100 -0.000 0.000 0.759 162 P CB 0.587 32.286 31.700 -0.002 0.000 0.753 163 G N 1.762 110.567 108.800 0.008 0.000 2.213 163 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.236 163 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.236 163 G C 0.293 175.198 174.900 0.009 0.000 0.991 163 G CA 0.203 45.309 45.100 0.009 0.000 0.629 163 G HN 0.818 nan 8.290 nan 0.000 0.517 164 S N -0.685 115.019 115.700 0.006 0.000 2.616 164 S HA 0.763 5.231 4.470 -0.004 0.000 0.277 164 S C 1.234 175.845 174.600 0.017 0.000 1.234 164 S CA 0.841 59.046 58.200 0.008 0.000 1.028 164 S CB 1.870 65.069 63.200 -0.002 0.000 0.988 164 S HN 1.506 nan 8.310 nan 0.000 0.522 165 R N 1.020 121.533 120.500 0.022 0.000 2.173 165 R HA 0.132 4.470 4.340 -0.004 0.000 0.208 165 R C 1.731 178.054 176.300 0.040 0.000 1.035 165 R CA 1.175 57.294 56.100 0.030 0.000 1.004 165 R CB -1.294 29.023 30.300 0.028 0.000 0.917 165 R HN 0.935 nan 8.270 nan 0.000 0.462 166 E N -0.301 119.923 120.200 0.040 0.000 2.489 166 E HA 0.248 4.596 4.350 -0.004 0.000 0.193 166 E C 0.317 176.966 176.600 0.081 0.000 1.057 166 E CA 0.783 57.220 56.400 0.061 0.000 0.866 166 E CB 0.541 30.276 29.700 0.059 0.000 0.916 166 E HN 0.453 nan 8.360 nan 0.000 0.500 167 A N 2.238 125.082 122.820 0.039 0.000 3.426 167 A HA 0.255 4.572 4.320 -0.004 0.000 0.222 167 A C -1.989 175.593 177.584 -0.004 0.000 1.090 167 A CA -0.697 51.343 52.037 0.005 0.000 1.026 167 A CB 0.602 19.530 19.000 -0.119 0.000 1.342 167 A HN -0.026 nan 8.150 nan 0.000 0.695 168 P HA 0.044 nan 4.420 nan 0.000 0.221 168 P C 0.970 178.286 177.300 0.026 0.000 1.145 168 P CA 2.110 65.228 63.100 0.029 0.000 0.795 168 P CB 0.061 31.788 31.700 0.046 0.000 0.775 169 G N 0.571 109.384 108.800 0.022 0.000 2.730 169 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.686 169 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.686 169 G C -0.037 174.862 174.900 -0.002 0.000 1.343 169 G CA -0.261 44.854 45.100 0.025 0.000 0.826 169 G HN 0.209 nan 8.290 nan 0.000 0.582 170 N N -2.368 116.336 118.700 0.007 0.000 2.753 170 N HA -0.300 4.437 4.740 -0.004 0.000 0.251 170 N C 1.884 177.258 175.510 -0.227 0.000 1.097 170 N CA 2.274 55.266 53.050 -0.097 0.000 0.786 170 N CB -1.648 36.673 38.487 -0.277 0.000 1.137 170 N HN 1.913 nan 8.380 nan 0.000 0.566 171 V N -2.420 117.364 119.914 -0.217 0.000 2.594 171 V HA -0.024 4.094 4.120 -0.004 0.000 0.253 171 V C 2.303 178.265 176.094 -0.220 0.000 1.069 171 V CA 2.285 64.498 62.300 -0.145 0.000 1.082 171 V CB -0.885 30.900 31.823 -0.064 0.000 0.680 171 V HN 0.281 nan 8.190 nan 0.000 0.469 172 G N 0.173 108.627 108.800 -0.577 0.000 2.443 172 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.219 172 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.219 172 G C 1.522 176.343 174.900 -0.132 0.000 1.131 172 G CA 0.958 45.809 45.100 -0.415 0.000 0.775 172 G HN 0.538 nan 8.290 nan 0.000 0.547 173 L N -0.185 120.943 121.223 -0.160 0.000 2.179 173 L HA 0.161 4.499 4.340 -0.004 0.000 0.208 173 L C 2.736 179.670 176.870 0.107 0.000 1.096 173 L CA 0.198 54.971 54.840 -0.112 0.000 0.779 173 L CB -0.164 41.582 42.059 -0.522 0.000 0.922 173 L HN 0.176 nan 8.230 nan 0.000 0.443 174 L N -0.620 120.657 121.223 0.089 0.000 2.109 174 L HA -0.185 4.152 4.340 -0.004 0.000 0.207 174 L C 2.103 179.084 176.870 0.185 0.000 1.086 174 L CA 0.864 55.827 54.840 0.204 0.000 0.760 174 L CB -0.530 41.623 42.059 0.157 0.000 0.910 174 L HN 0.267 nan 8.230 nan 0.000 0.437 175 D N -0.100 120.399 120.400 0.164 0.000 2.149 175 D HA -0.205 4.433 4.640 -0.004 0.000 0.198 175 D C 2.265 178.697 176.300 0.220 0.000 0.990 175 D CA 1.134 55.303 54.000 0.282 0.000 0.839 175 D CB -0.081 40.902 40.800 0.305 0.000 0.948 175 D HN 0.393 nan 8.370 nan 0.000 0.460 176 Q N 0.035 119.906 119.800 0.119 0.000 2.046 176 Q HA -0.105 4.232 4.340 -0.004 0.000 0.200 176 Q C 2.305 178.264 176.000 -0.069 0.000 0.975 176 Q CA 0.874 56.677 55.803 -0.000 0.000 0.836 176 Q CB 0.007 28.764 28.738 0.032 0.000 0.896 176 Q HN 0.181 nan 8.270 nan 0.000 0.428 177 R N 0.519 121.060 120.500 0.069 0.000 2.081 177 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 177 R C 2.251 178.557 176.300 0.011 0.000 1.131 177 R CA 1.014 57.130 56.100 0.025 0.000 0.960 177 R CB -0.276 30.139 30.300 0.191 0.000 0.856 177 R HN 0.200 nan 8.270 nan 0.000 0.436 178 L N 0.977 122.244 121.223 0.074 0.000 2.043 178 L HA -0.132 4.205 4.340 -0.004 0.000 0.212 178 L C 2.243 179.089 176.870 -0.040 0.000 1.075 178 L CA 2.189 57.097 54.840 0.113 0.000 0.752 178 L CB -0.874 41.362 42.059 0.294 0.000 0.891 178 L HN 0.277 nan 8.230 nan 0.000 0.432 179 A N -0.827 121.739 122.820 -0.423 0.000 1.933 179 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 179 A C 2.270 179.769 177.584 -0.142 0.000 1.175 179 A CA 1.782 53.433 52.037 -0.644 0.000 0.628 179 A CB -0.739 17.708 19.000 -0.922 0.000 0.814 179 A HN 0.504 nan 8.150 nan 0.000 0.444 180 L N -0.968 120.183 121.223 -0.120 0.000 2.046 180 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 180 L C 2.898 179.796 176.870 0.046 0.000 1.077 180 L CA 1.662 56.476 54.840 -0.044 0.000 0.747 180 L CB -0.741 41.247 42.059 -0.119 0.000 0.896 180 L HN 0.515 nan 8.230 nan 0.000 0.432 181 Q N -1.123 118.715 119.800 0.062 0.000 2.084 181 Q HA -0.268 4.070 4.340 -0.004 0.000 0.202 181 Q C 2.019 178.103 176.000 0.139 0.000 0.978 181 Q CA 2.075 57.933 55.803 0.092 0.000 0.844 181 Q CB -0.308 28.492 28.738 0.104 0.000 0.898 181 Q HN 0.521 nan 8.270 nan 0.000 0.426 182 W N 0.786 122.085 121.300 -0.002 0.000 2.333 182 W HA -0.259 4.399 4.660 -0.003 0.000 0.316 182 W C 1.972 178.512 176.519 0.034 0.000 1.215 182 W CA 1.569 58.936 57.345 0.037 0.000 1.278 182 W CB -0.272 29.207 29.460 0.032 0.000 1.154 182 W HN -0.143 nan 8.180 nan 0.000 0.486 183 V N 1.019 121.175 119.914 0.404 0.000 2.380 183 V HA -0.370 3.747 4.120 -0.004 0.000 0.251 183 V C 2.516 178.643 176.094 0.055 0.000 1.063 183 V CA 2.012 64.468 62.300 0.260 0.000 1.055 183 V CB -1.036 30.917 31.823 0.216 0.000 0.657 183 V HN 0.278 nan 8.190 nan 0.000 0.455 184 Q N 0.447 120.272 119.800 0.041 0.000 1.917 184 Q HA -0.228 4.110 4.340 -0.004 0.000 0.205 184 Q C 2.357 178.321 176.000 -0.059 0.000 0.988 184 Q CA 2.138 57.948 55.803 0.011 0.000 0.851 184 Q CB -0.683 28.067 28.738 0.021 0.000 0.916 184 Q HN 0.929 nan 8.270 nan 0.000 0.424 185 E N -0.230 119.909 120.200 -0.101 0.000 2.396 185 E HA -0.170 4.178 4.350 -0.004 0.000 0.200 185 E C 0.810 177.252 176.600 -0.263 0.000 1.023 185 E CA 1.284 57.590 56.400 -0.157 0.000 0.857 185 E CB 0.038 29.653 29.700 -0.142 0.000 0.775 185 E HN 0.250 nan 8.360 nan 0.000 0.525 186 N N -0.548 117.918 118.700 -0.390 0.000 2.166 186 N HA 0.032 4.770 4.740 -0.004 0.000 0.222 186 N C 1.215 176.639 175.510 -0.143 0.000 1.282 186 N CA -0.039 52.751 53.050 -0.434 0.000 0.890 186 N CB 0.094 37.961 38.487 -1.034 0.000 1.114 186 N HN 0.072 nan 8.380 nan 0.000 0.494 187 I N 2.693 123.216 120.570 -0.079 0.000 2.502 187 I HA -0.165 4.003 4.170 -0.004 0.000 0.258 187 I C 2.173 178.402 176.117 0.187 0.000 1.172 187 I CA 0.623 61.998 61.300 0.124 0.000 1.430 187 I CB -0.313 37.745 38.000 0.098 0.000 1.086 187 I HN 0.111 nan 8.210 nan 0.000 0.440 188 A N 0.363 123.226 122.820 0.071 0.000 1.883 188 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 188 A C 2.498 180.098 177.584 0.026 0.000 1.186 188 A CA 1.895 53.957 52.037 0.042 0.000 0.624 188 A CB -1.276 17.719 19.000 -0.007 0.000 0.822 188 A HN 0.482 nan 8.150 nan 0.000 0.444 189 A N -1.810 120.988 122.820 -0.038 0.000 2.131 189 A HA 0.023 4.340 4.320 -0.004 0.000 0.220 189 A C 1.607 178.995 177.584 -0.326 0.000 1.158 189 A CA 1.436 53.344 52.037 -0.215 0.000 0.665 189 A CB -0.697 18.083 19.000 -0.367 0.000 0.795 189 A HN 0.524 nan 8.150 nan 0.000 0.460 190 F N -1.814 118.079 119.950 -0.096 0.000 2.721 190 F HA 0.390 4.913 4.527 -0.005 0.000 0.301 190 F C 1.759 177.547 175.800 -0.020 0.000 1.096 190 F CA 0.528 58.463 58.000 -0.108 0.000 1.308 190 F CB 0.352 39.269 39.000 -0.140 0.000 1.086 190 F HN 0.314 nan 8.300 nan 0.000 0.587 191 G N 0.337 109.230 108.800 0.154 0.000 2.138 191 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.193 191 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.193 191 G C 0.415 175.382 174.900 0.112 0.000 0.998 191 G CA -0.364 44.800 45.100 0.107 0.000 0.668 191 G HN 0.685 nan 8.290 nan 0.000 0.516 192 G N -0.225 108.656 108.800 0.134 0.000 2.348 192 G HA2 0.497 4.454 3.960 -0.004 0.000 0.312 192 G HA3 0.497 4.454 3.960 -0.004 0.000 0.312 192 G C -0.583 174.368 174.900 0.085 0.000 1.126 192 G CA -0.010 45.159 45.100 0.114 0.000 0.865 192 G HN 0.178 nan 8.290 nan 0.000 0.474 193 D N 2.858 123.299 120.400 0.069 0.000 2.346 193 D HA 0.129 4.766 4.640 -0.004 0.000 0.260 193 D C -0.962 175.382 176.300 0.073 0.000 1.252 193 D CA -2.053 51.977 54.000 0.049 0.000 0.895 193 D CB 1.717 42.532 40.800 0.024 0.000 1.097 193 D HN 0.133 nan 8.370 nan 0.000 0.489 194 P HA -0.044 nan 4.420 nan 0.000 0.242 194 P C 1.039 178.441 177.300 0.171 0.000 1.197 194 P CA 0.468 63.630 63.100 0.104 0.000 0.765 194 P CB 0.231 31.970 31.700 0.065 0.000 0.936 195 M N -1.317 118.342 119.600 0.098 0.000 2.371 195 M HA 0.109 4.587 4.480 -0.004 0.000 0.246 195 M C 0.692 176.794 176.300 -0.331 0.000 1.103 195 M CA 0.338 55.636 55.300 -0.004 0.000 1.010 195 M CB 0.431 32.970 32.600 -0.102 0.000 1.457 195 M HN -0.219 nan 8.290 nan 0.000 0.486 196 S N 0.951 116.655 115.700 0.006 0.000 2.112 196 S HA 0.387 4.855 4.470 -0.004 0.000 0.151 196 S C -0.826 173.921 174.600 0.244 0.000 1.723 196 S CA -0.531 57.693 58.200 0.040 0.000 1.263 196 S CB 0.206 63.383 63.200 -0.038 0.000 1.194 196 S HN -0.004 nan 8.310 nan 0.000 0.419 197 V N 2.971 123.191 119.914 0.510 0.000 2.427 197 V HA 0.545 4.663 4.120 -0.004 0.000 0.286 197 V C 0.255 176.516 176.094 0.279 0.000 1.034 197 V CA -0.390 62.085 62.300 0.291 0.000 0.893 197 V CB 1.696 33.646 31.823 0.213 0.000 0.982 197 V HN 0.612 nan 8.190 nan 0.000 0.452 198 T N 6.482 121.165 114.554 0.214 0.000 2.815 198 T HA 0.569 4.917 4.350 -0.004 0.000 0.289 198 T C -0.298 174.543 174.700 0.235 0.000 1.000 198 T CA -0.320 61.912 62.100 0.220 0.000 0.958 198 T CB 0.755 69.699 68.868 0.128 0.000 0.944 198 T HN 0.351 nan 8.240 nan 0.000 0.442 199 L N 4.623 125.955 121.223 0.182 0.000 2.375 199 L HA 0.763 5.101 4.340 -0.004 0.000 0.271 199 L C -0.460 176.614 176.870 0.341 0.000 1.107 199 L CA -0.842 54.068 54.840 0.117 0.000 0.806 199 L CB 0.576 42.464 42.059 -0.285 0.000 1.146 199 L HN 0.666 nan 8.230 nan 0.000 0.447 200 F N 0.155 120.132 119.950 0.046 0.000 2.650 200 F HA 0.860 5.385 4.527 -0.003 0.000 0.310 200 F C -0.572 175.157 175.800 -0.118 0.000 1.112 200 F CA -0.995 57.070 58.000 0.108 0.000 0.986 200 F CB 1.156 40.349 39.000 0.323 0.000 1.285 200 F HN 0.499 nan 8.300 nan 0.000 0.440 201 G N 1.459 110.040 108.800 -0.365 0.000 2.649 201 G HA2 0.547 4.504 3.960 -0.004 0.000 0.290 201 G HA3 0.547 4.504 3.960 -0.004 0.000 0.290 201 G C -2.452 172.200 174.900 -0.415 0.000 1.426 201 G CA -0.773 43.728 45.100 -0.999 0.000 0.794 201 G HN 0.863 nan 8.290 nan 0.000 0.483 202 E N -0.101 119.856 120.200 -0.406 0.000 2.343 202 E HA 0.615 4.962 4.350 -0.004 0.000 0.270 202 E C 0.654 177.209 176.600 -0.075 0.000 0.895 202 E CA 0.180 56.571 56.400 -0.015 0.000 0.767 202 E CB 2.267 32.106 29.700 0.232 0.000 1.248 202 E HN 0.765 nan 8.360 nan 0.000 0.440 203 S N 2.148 117.864 115.700 0.027 0.000 4.110 203 S HA -0.399 4.069 4.470 -0.004 0.000 0.573 203 S C 1.475 176.108 174.600 0.056 0.000 1.936 203 S CA 2.373 60.646 58.200 0.122 0.000 4.227 203 S CB -1.548 61.692 63.200 0.067 0.000 0.327 203 S HN 0.965 nan 8.310 nan 0.000 0.532 204 A N 0.948 123.638 122.820 -0.217 0.000 2.076 204 A HA 0.158 4.475 4.320 -0.004 0.000 0.220 204 A C 2.390 179.692 177.584 -0.470 0.000 1.160 204 A CA 2.343 54.041 52.037 -0.564 0.000 0.653 204 A CB -1.502 16.708 19.000 -1.317 0.000 0.801 204 A HN 1.437 nan 8.150 nan 0.000 0.455 205 G N -0.507 108.082 108.800 -0.352 0.000 2.404 205 G HA2 0.053 4.011 3.960 -0.004 0.000 0.215 205 G HA3 0.053 4.011 3.960 -0.004 0.000 0.215 205 G C 1.769 176.490 174.900 -0.298 0.000 1.174 205 G CA 1.219 46.073 45.100 -0.410 0.000 0.780 205 G HN 0.748 nan 8.290 nan 0.000 0.537 206 A N 1.267 123.970 122.820 -0.195 0.000 1.908 206 A HA 0.207 4.524 4.320 -0.004 0.000 0.218 206 A C 2.808 180.369 177.584 -0.038 0.000 1.181 206 A CA 2.385 54.376 52.037 -0.077 0.000 0.627 206 A CB -0.829 18.185 19.000 0.024 0.000 0.818 206 A HN 0.817 nan 8.150 nan 0.000 0.445 207 A N -0.709 122.119 122.820 0.014 0.000 1.933 207 A HA -0.064 4.254 4.320 -0.004 0.000 0.218 207 A C 2.444 180.041 177.584 0.022 0.000 1.175 207 A CA 2.060 54.114 52.037 0.029 0.000 0.628 207 A CB -0.815 18.268 19.000 0.138 0.000 0.814 207 A HN 0.453 nan 8.150 nan 0.000 0.444 208 S N -0.428 115.280 115.700 0.014 0.000 2.348 208 S HA -0.142 4.326 4.470 -0.004 0.000 0.221 208 S C 1.932 176.453 174.600 -0.133 0.000 1.033 208 S CA 1.402 59.562 58.200 -0.067 0.000 1.010 208 S CB -0.575 62.544 63.200 -0.135 0.000 0.891 208 S HN 0.349 nan 8.310 nan 0.000 0.442 209 V N 1.769 121.637 119.914 -0.077 0.000 2.278 209 V HA -0.256 3.861 4.120 -0.004 0.000 0.251 209 V C 2.600 178.678 176.094 -0.027 0.000 1.062 209 V CA 2.125 64.398 62.300 -0.045 0.000 1.038 209 V CB -1.535 30.243 31.823 -0.075 0.000 0.646 209 V HN 0.619 nan 8.190 nan 0.000 0.447 210 G N -0.782 107.995 108.800 -0.038 0.000 2.432 210 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.219 210 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.219 210 G C 1.453 176.347 174.900 -0.010 0.000 1.135 210 G CA 0.985 46.068 45.100 -0.029 0.000 0.767 210 G HN 0.430 nan 8.290 nan 0.000 0.550 211 M N 0.099 119.666 119.600 -0.056 0.000 2.394 211 M HA 0.034 4.511 4.480 -0.004 0.000 0.264 211 M C 2.059 178.373 176.300 0.025 0.000 1.073 211 M CA 0.847 56.146 55.300 -0.002 0.000 1.111 211 M CB -0.812 31.750 32.600 -0.063 0.000 1.401 211 M HN 0.218 nan 8.290 nan 0.000 0.448 212 H N 0.337 119.492 119.070 0.142 0.000 2.403 212 H HA 0.124 4.677 4.556 -0.004 0.000 0.298 212 H C 2.226 177.722 175.328 0.280 0.000 1.059 212 H CA 1.121 57.257 56.048 0.146 0.000 1.363 212 H CB -0.112 29.607 29.762 -0.072 0.000 1.410 212 H HN 0.366 nan 8.280 nan 0.000 0.528 213 I N 0.655 121.461 120.570 0.393 0.000 2.226 213 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 213 I C 2.178 178.450 176.117 0.258 0.000 1.100 213 I CA 0.995 62.534 61.300 0.398 0.000 1.374 213 I CB -0.160 37.982 38.000 0.236 0.000 1.057 213 I HN 0.123 nan 8.210 nan 0.000 0.413 214 L N -0.646 120.682 121.223 0.176 0.000 2.313 214 L HA -0.026 4.311 4.340 -0.004 0.000 0.214 214 L C 1.313 178.226 176.870 0.071 0.000 1.119 214 L CA 0.320 55.251 54.840 0.151 0.000 0.809 214 L CB -0.252 41.873 42.059 0.111 0.000 0.933 214 L HN 0.087 nan 8.230 nan 0.000 0.449 215 S N 0.074 115.772 115.700 -0.004 0.000 2.423 215 S HA 0.293 4.761 4.470 -0.004 0.000 0.317 215 S C 1.231 175.758 174.600 -0.122 0.000 1.065 215 S CA -0.562 57.518 58.200 -0.201 0.000 1.111 215 S CB 0.602 63.352 63.200 -0.751 0.000 0.968 215 S HN 0.172 nan 8.310 nan 0.000 0.474 216 L N 5.578 126.752 121.223 -0.082 0.000 2.030 216 L HA -0.158 4.180 4.340 -0.004 0.000 0.222 216 L C -0.691 176.146 176.870 -0.054 0.000 1.082 216 L CA 1.764 56.573 54.840 -0.052 0.000 0.785 216 L CB -1.840 40.188 42.059 -0.052 0.000 0.895 216 L HN 0.481 nan 8.230 nan 0.000 0.439 217 P HA -0.154 nan 4.420 nan 0.000 0.216 217 P C 1.639 178.934 177.300 -0.008 0.000 1.153 217 P CA 1.604 64.670 63.100 -0.057 0.000 0.858 217 P CB 0.049 31.697 31.700 -0.086 0.000 0.789 218 S N -1.171 114.540 115.700 0.019 0.000 2.470 218 S HA -0.044 4.423 4.470 -0.004 0.000 0.225 218 S C 1.888 176.649 174.600 0.267 0.000 1.006 218 S CA 0.455 58.754 58.200 0.164 0.000 0.934 218 S CB -0.458 62.952 63.200 0.350 0.000 0.778 218 S HN 0.030 nan 8.310 nan 0.000 0.517 219 R N 2.662 123.240 120.500 0.130 0.000 2.189 219 R HA 0.008 4.345 4.340 -0.004 0.000 0.223 219 R C 1.890 178.017 176.300 -0.289 0.000 1.092 219 R CA 1.444 57.501 56.100 -0.071 0.000 0.989 219 R CB -0.548 29.720 30.300 -0.052 0.000 0.876 219 R HN 0.438 nan 8.270 nan 0.000 0.457 220 S N -1.144 114.477 115.700 -0.131 0.000 2.575 220 S HA 0.110 4.577 4.470 -0.004 0.000 0.215 220 S C 1.085 175.605 174.600 -0.132 0.000 0.966 220 S CA -0.186 57.927 58.200 -0.145 0.000 0.911 220 S CB 0.019 63.178 63.200 -0.069 0.000 0.780 220 S HN 0.319 nan 8.310 nan 0.000 0.514 221 L N 1.023 122.210 121.223 -0.061 0.000 2.769 221 L HA 0.520 4.858 4.340 -0.004 0.000 0.240 221 L C -0.141 176.757 176.870 0.045 0.000 1.163 221 L CA -0.464 54.384 54.840 0.013 0.000 0.962 221 L CB -0.267 41.839 42.059 0.079 0.000 1.258 221 L HN 0.507 nan 8.230 nan 0.000 0.513 222 F N -4.184 115.556 119.950 -0.349 0.000 2.741 222 F HA 0.475 5.000 4.527 -0.004 0.000 0.313 222 F C 0.290 175.709 175.800 -0.635 0.000 1.153 222 F CA -1.006 56.725 58.000 -0.448 0.000 0.931 222 F CB 0.814 39.721 39.000 -0.156 0.000 1.335 222 F HN -0.173 nan 8.300 nan 0.000 0.460 223 H N -0.649 118.452 119.070 0.052 0.000 2.800 223 H HA 0.447 5.002 4.556 -0.002 0.000 0.257 223 H C 0.051 175.397 175.328 0.029 0.000 0.967 223 H CA 0.080 56.089 56.048 -0.066 0.000 1.192 223 H CB 0.782 30.525 29.762 -0.032 0.000 1.441 223 H HN 0.400 nan 8.280 nan 0.000 0.461 224 R N 0.225 120.907 120.500 0.304 0.000 2.930 224 R HA 0.775 5.112 4.340 -0.004 0.000 0.257 224 R C -1.128 175.465 176.300 0.489 0.000 1.107 224 R CA -0.789 55.493 56.100 0.303 0.000 0.999 224 R CB 2.705 33.036 30.300 0.052 0.000 1.209 224 R HN 0.153 nan 8.270 nan 0.000 0.486 225 A N 0.532 123.638 122.820 0.477 0.000 2.589 225 A HA 0.585 4.903 4.320 -0.004 0.000 0.296 225 A C -1.620 176.109 177.584 0.242 0.000 1.062 225 A CA -0.565 51.678 52.037 0.344 0.000 0.686 225 A CB 1.823 21.006 19.000 0.305 0.000 1.282 225 A HN 0.291 nan 8.150 nan 0.000 0.404 226 V N 1.709 121.729 119.914 0.176 0.000 2.531 226 V HA 0.574 4.691 4.120 -0.004 0.000 0.301 226 V C -1.212 174.965 176.094 0.138 0.000 1.034 226 V CA -0.371 61.966 62.300 0.062 0.000 0.865 226 V CB 1.442 33.283 31.823 0.031 0.000 0.995 226 V HN 0.691 nan 8.190 nan 0.000 0.424 227 L N 5.130 126.411 121.223 0.096 0.000 2.345 227 L HA 0.531 4.868 4.340 -0.004 0.000 0.274 227 L C -0.071 176.901 176.870 0.170 0.000 0.999 227 L CA -0.040 54.857 54.840 0.095 0.000 0.849 227 L CB 1.575 43.647 42.059 0.022 0.000 1.220 227 L HN 0.651 nan 8.230 nan 0.000 0.422 228 Q N 1.841 121.794 119.800 0.255 0.000 2.314 228 Q HA 0.515 4.852 4.340 -0.004 0.000 0.259 228 Q C 0.101 176.235 176.000 0.223 0.000 0.951 228 Q CA -0.657 55.355 55.803 0.350 0.000 0.909 228 Q CB 1.356 30.414 28.738 0.533 0.000 1.236 228 Q HN 0.555 nan 8.270 nan 0.000 0.444 229 S N 1.006 116.817 115.700 0.184 0.000 3.628 229 S HA -0.120 4.348 4.470 -0.004 0.000 0.373 229 S C 0.044 174.819 174.600 0.292 0.000 0.968 229 S CA 0.513 58.841 58.200 0.214 0.000 1.215 229 S CB -1.303 62.021 63.200 0.208 0.000 0.912 229 S HN 1.072 nan 8.310 nan 0.000 0.495 230 G N -0.546 108.382 108.800 0.213 0.000 2.377 230 G HA2 0.620 4.577 3.960 -0.004 0.000 0.297 230 G HA3 0.620 4.577 3.960 -0.004 0.000 0.297 230 G C -0.908 174.040 174.900 0.080 0.000 1.547 230 G CA 0.266 45.536 45.100 0.283 0.000 0.833 230 G HN 1.172 nan 8.290 nan 0.000 0.583 231 T N -1.747 112.782 114.554 -0.041 0.000 2.769 231 T HA 0.766 5.114 4.350 -0.004 0.000 0.306 231 T C -2.456 172.083 174.700 -0.269 0.000 1.400 231 T CA -0.808 61.201 62.100 -0.152 0.000 1.007 231 T CB 2.775 71.534 68.868 -0.182 0.000 1.392 231 T HN 0.366 nan 8.240 nan 0.000 0.500 232 P HA 0.021 nan 4.420 nan 0.000 0.219 232 P C 0.109 177.244 177.300 -0.274 0.000 1.154 232 P CA 0.577 63.551 63.100 -0.209 0.000 0.826 232 P CB -0.117 31.511 31.700 -0.120 0.000 0.795 233 N N 1.004 119.555 118.700 -0.248 0.000 2.467 233 N HA 0.345 5.082 4.740 -0.004 0.000 0.262 233 N C 0.623 175.907 175.510 -0.376 0.000 1.234 233 N CA 0.395 53.297 53.050 -0.247 0.000 0.952 233 N CB 0.756 39.138 38.487 -0.175 0.000 1.158 233 N HN 0.203 nan 8.380 nan 0.000 0.463 234 G N -0.009 108.564 108.800 -0.378 0.000 2.334 234 G HA2 -0.018 3.940 3.960 -0.004 0.000 0.566 234 G HA3 -0.018 3.940 3.960 -0.004 0.000 0.566 234 G C -2.349 172.243 174.900 -0.512 0.000 1.413 234 G CA -0.513 44.273 45.100 -0.523 0.000 0.993 234 G HN 0.451 nan 8.290 nan 0.000 0.642 235 P HA 0.043 nan 4.420 nan 0.000 0.226 235 P C 1.312 178.488 177.300 -0.207 0.000 1.153 235 P CA 1.953 64.847 63.100 -0.344 0.000 0.777 235 P CB 0.016 31.434 31.700 -0.470 0.000 0.794 236 W N -1.793 119.390 121.300 -0.196 0.000 2.835 236 W HA 0.544 5.202 4.660 -0.004 0.000 0.278 236 W C 1.333 177.911 176.519 0.098 0.000 1.075 236 W CA 0.397 57.712 57.345 -0.049 0.000 1.439 236 W CB -0.772 28.696 29.460 0.012 0.000 0.927 236 W HN -0.179 nan 8.180 nan 0.000 0.604 237 A N 2.107 124.636 122.820 -0.485 0.000 2.015 237 A HA 0.027 4.344 4.320 -0.004 0.000 0.219 237 A C 1.263 178.770 177.584 -0.128 0.000 1.163 237 A CA 2.134 54.050 52.037 -0.201 0.000 0.646 237 A CB -0.936 17.689 19.000 -0.625 0.000 0.806 237 A HN 0.300 nan 8.150 nan 0.000 0.448 238 T N -3.700 110.749 114.554 -0.175 0.000 2.865 238 T HA 0.623 4.971 4.350 -0.004 0.000 0.294 238 T C -0.580 174.047 174.700 -0.121 0.000 1.119 238 T CA -0.124 61.873 62.100 -0.172 0.000 1.007 238 T CB 1.452 70.217 68.868 -0.171 0.000 1.225 238 T HN 1.039 nan 8.240 nan 0.000 0.515 239 V N -1.395 118.451 119.914 -0.113 0.000 3.130 239 V HA 0.930 5.047 4.120 -0.004 0.000 0.310 239 V C 0.083 176.132 176.094 -0.075 0.000 1.158 239 V CA -0.736 61.511 62.300 -0.089 0.000 1.029 239 V CB 1.402 33.169 31.823 -0.093 0.000 1.057 239 V HN 1.421 nan 8.190 nan 0.000 0.436 240 S N 1.359 117.022 115.700 -0.062 0.000 2.617 240 S HA 0.665 5.132 4.470 -0.004 0.000 0.269 240 S C 1.365 175.940 174.600 -0.042 0.000 1.292 240 S CA 0.049 58.221 58.200 -0.048 0.000 1.010 240 S CB 1.307 64.481 63.200 -0.043 0.000 0.944 240 S HN 2.045 nan 8.310 nan 0.000 0.536 241 A N 2.208 125.009 122.820 -0.030 0.000 1.940 241 A HA 0.079 4.397 4.320 -0.004 0.000 0.219 241 A C 2.177 179.745 177.584 -0.026 0.000 1.176 241 A CA 1.864 53.887 52.037 -0.023 0.000 0.631 241 A CB -1.825 17.166 19.000 -0.014 0.000 0.814 241 A HN 1.181 nan 8.150 nan 0.000 0.446 242 G N -0.582 108.202 108.800 -0.028 0.000 2.418 242 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.217 242 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.217 242 G C 1.489 176.368 174.900 -0.035 0.000 1.158 242 G CA 1.369 46.452 45.100 -0.028 0.000 0.771 242 G HN 0.567 nan 8.290 nan 0.000 0.545 243 E N 0.937 121.110 120.200 -0.045 0.000 2.107 243 E HA 0.140 4.488 4.350 -0.004 0.000 0.191 243 E C 2.669 179.225 176.600 -0.073 0.000 0.982 243 E CA 1.272 57.636 56.400 -0.060 0.000 0.809 243 E CB -0.556 29.104 29.700 -0.066 0.000 0.756 243 E HN 0.253 nan 8.360 nan 0.000 0.459 244 A N 1.298 124.080 122.820 -0.063 0.000 1.851 244 A HA -0.237 4.081 4.320 -0.004 0.000 0.216 244 A C 2.330 179.895 177.584 -0.032 0.000 1.195 244 A CA 2.141 54.145 52.037 -0.055 0.000 0.622 244 A CB -0.783 18.202 19.000 -0.024 0.000 0.831 244 A HN 0.319 nan 8.150 nan 0.000 0.444 245 R N -0.624 119.861 120.500 -0.025 0.000 2.091 245 R HA -0.171 4.166 4.340 -0.004 0.000 0.238 245 R C 2.399 178.687 176.300 -0.020 0.000 1.136 245 R CA 1.757 57.845 56.100 -0.020 0.000 0.959 245 R CB -0.369 29.918 30.300 -0.020 0.000 0.856 245 R HN 0.512 nan 8.270 nan 0.000 0.437 246 R N 0.309 120.791 120.500 -0.030 0.000 2.083 246 R HA -0.144 4.193 4.340 -0.004 0.000 0.237 246 R C 2.345 178.628 176.300 -0.027 0.000 1.137 246 R CA 2.158 58.241 56.100 -0.029 0.000 0.951 246 R CB -0.104 30.173 30.300 -0.038 0.000 0.851 246 R HN 0.339 nan 8.270 nan 0.000 0.434 247 R N -0.571 119.894 120.500 -0.057 0.000 2.090 247 R HA -0.021 4.316 4.340 -0.004 0.000 0.228 247 R C 2.306 178.650 176.300 0.074 0.000 1.110 247 R CA 1.130 57.183 56.100 -0.077 0.000 0.973 247 R CB -0.251 29.858 30.300 -0.319 0.000 0.869 247 R HN 0.211 nan 8.270 nan 0.000 0.440 248 A N 0.881 123.763 122.820 0.103 0.000 1.898 248 A HA -0.175 4.142 4.320 -0.004 0.000 0.216 248 A C 2.293 179.897 177.584 0.034 0.000 1.181 248 A CA 2.039 54.149 52.037 0.122 0.000 0.620 248 A CB -0.886 18.128 19.000 0.023 0.000 0.819 248 A HN 0.451 nan 8.150 nan 0.000 0.442 249 T N -2.050 112.509 114.554 0.009 0.000 3.055 249 T HA -0.026 4.321 4.350 -0.004 0.000 0.265 249 T C 1.674 176.378 174.700 0.007 0.000 1.111 249 T CA 1.377 63.474 62.100 -0.005 0.000 1.118 249 T CB -0.282 68.578 68.868 -0.012 0.000 0.909 249 T HN 0.262 nan 8.240 nan 0.000 0.501 250 L N 0.372 121.609 121.223 0.024 0.000 2.127 250 L HA 0.357 4.694 4.340 -0.004 0.000 0.203 250 L C 2.192 179.092 176.870 0.049 0.000 1.080 250 L CA 1.345 56.204 54.840 0.031 0.000 0.768 250 L CB -1.107 40.972 42.059 0.034 0.000 0.924 250 L HN 0.315 nan 8.230 nan 0.000 0.444 251 L N 0.510 121.790 121.223 0.094 0.000 2.042 251 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 251 L C 2.536 179.414 176.870 0.014 0.000 1.076 251 L CA 2.172 57.076 54.840 0.106 0.000 0.749 251 L CB -1.088 41.087 42.059 0.194 0.000 0.893 251 L HN 0.312 nan 8.230 nan 0.000 0.432 252 A N -0.483 122.335 122.820 -0.003 0.000 1.892 252 A HA -0.285 4.033 4.320 -0.004 0.000 0.218 252 A C 2.522 180.086 177.584 -0.035 0.000 1.188 252 A CA 2.086 54.105 52.037 -0.030 0.000 0.631 252 A CB -0.689 18.291 19.000 -0.034 0.000 0.822 252 A HN 0.516 nan 8.150 nan 0.000 0.447 253 R N -0.623 119.862 120.500 -0.024 0.000 2.073 253 R HA -0.089 4.249 4.340 -0.004 0.000 0.234 253 R C 2.138 178.405 176.300 -0.055 0.000 1.134 253 R CA 1.632 57.716 56.100 -0.027 0.000 0.952 253 R CB -0.498 29.795 30.300 -0.011 0.000 0.850 253 R HN 0.588 nan 8.270 nan 0.000 0.433 254 L N 0.545 121.724 121.223 -0.073 0.000 2.043 254 L HA -0.161 4.176 4.340 -0.004 0.000 0.212 254 L C 2.120 178.794 176.870 -0.325 0.000 1.075 254 L CA 1.162 55.904 54.840 -0.164 0.000 0.752 254 L CB -0.583 41.385 42.059 -0.151 0.000 0.891 254 L HN 0.200 nan 8.230 nan 0.000 0.432 255 V N -2.671 117.073 119.914 -0.284 0.000 3.620 255 V HA 0.424 4.542 4.120 -0.004 0.000 0.286 255 V C 1.280 177.321 176.094 -0.090 0.000 1.288 255 V CA 0.376 62.543 62.300 -0.222 0.000 1.178 255 V CB -0.628 31.130 31.823 -0.107 0.000 0.986 255 V HN 0.573 nan 8.190 nan 0.000 0.431 256 G N -0.659 108.097 108.800 -0.074 0.000 2.141 256 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.242 256 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.242 256 G C 0.106 174.994 174.900 -0.020 0.000 0.982 256 G CA -0.023 45.058 45.100 -0.033 0.000 0.662 256 G HN 0.692 nan 8.290 nan 0.000 0.527 257 c N 2.373 120.959 118.600 -0.024 0.000 2.170 257 c HA 0.601 5.169 4.570 -0.004 0.000 0.339 257 c C -1.487 172.594 174.090 -0.015 0.000 1.056 257 c CA -1.270 55.051 56.329 -0.013 0.000 1.535 257 c CB 0.051 42.555 42.510 -0.010 0.000 1.785 257 c HN 0.427 nan 8.230 nan 0.000 0.440 264 G N -0.662 108.135 108.800 -0.005 0.000 2.944 264 G HA2 0.455 4.413 3.960 -0.004 0.000 0.471 264 G HA3 0.455 4.413 3.960 -0.004 0.000 0.471 264 G C -0.819 174.077 174.900 -0.007 0.000 1.388 264 G CA 0.155 45.252 45.100 -0.006 0.000 1.087 264 G HN 1.717 nan 8.290 nan 0.000 0.596 265 N N 1.568 120.265 118.700 -0.005 0.000 2.530 265 N HA 0.405 5.142 4.740 -0.004 0.000 0.277 265 N C 1.122 176.628 175.510 -0.007 0.000 1.168 265 N CA 0.352 53.399 53.050 -0.005 0.000 0.979 265 N CB 0.991 39.477 38.487 -0.002 0.000 1.141 265 N HN 0.299 nan 8.380 nan 0.000 0.459 266 D N 0.729 121.123 120.400 -0.009 0.000 2.230 266 D HA -0.280 4.357 4.640 -0.004 0.000 0.189 266 D C 1.544 177.840 176.300 -0.006 0.000 1.006 266 D CA 3.031 57.023 54.000 -0.013 0.000 0.853 266 D CB -1.109 39.684 40.800 -0.011 0.000 0.959 266 D HN 0.851 nan 8.370 nan 0.000 0.449 267 T N 0.348 114.903 114.554 0.002 0.000 2.624 267 T HA -0.258 4.089 4.350 -0.004 0.000 0.268 267 T C 1.649 176.358 174.700 0.014 0.000 1.041 267 T CA 1.937 64.044 62.100 0.011 0.000 1.159 267 T CB -0.682 68.194 68.868 0.012 0.000 0.863 267 T HN 0.545 nan 8.240 nan 0.000 0.434 268 E N 0.957 121.163 120.200 0.009 0.000 2.371 268 E HA 0.090 4.437 4.350 -0.004 0.000 0.194 268 E C 2.161 178.766 176.600 0.009 0.000 1.012 268 E CA 0.244 56.651 56.400 0.011 0.000 0.860 268 E CB -0.322 29.383 29.700 0.008 0.000 0.811 268 E HN 0.407 nan 8.360 nan 0.000 0.502 269 L N 1.012 122.236 121.223 0.001 0.000 2.131 269 L HA 0.063 4.401 4.340 -0.004 0.000 0.206 269 L C 2.142 179.010 176.870 -0.003 0.000 1.087 269 L CA 1.196 56.032 54.840 -0.008 0.000 0.767 269 L CB 0.006 42.051 42.059 -0.023 0.000 0.917 269 L HN 0.067 nan 8.230 nan 0.000 0.441 270 I N -0.751 119.820 120.570 0.002 0.000 2.617 270 I HA -0.138 4.030 4.170 -0.004 0.000 0.256 270 I C 2.475 178.652 176.117 0.099 0.000 1.167 270 I CA 0.878 62.200 61.300 0.036 0.000 1.469 270 I CB -0.433 37.585 38.000 0.030 0.000 1.098 270 I HN 0.275 nan 8.210 nan 0.000 0.436 271 A N -0.273 122.583 122.820 0.060 0.000 1.898 271 A HA -0.272 4.046 4.320 -0.004 0.000 0.216 271 A C 2.499 180.114 177.584 0.052 0.000 1.181 271 A CA 1.795 53.865 52.037 0.055 0.000 0.620 271 A CB -1.295 17.725 19.000 0.034 0.000 0.819 271 A HN 0.596 nan 8.150 nan 0.000 0.442 272 c N -0.561 118.064 118.600 0.042 0.000 2.440 272 c HA 0.044 4.611 4.570 -0.004 0.000 0.278 272 c C 2.524 176.645 174.090 0.052 0.000 1.295 272 c CA 1.006 57.356 56.329 0.034 0.000 1.738 272 c CB -1.536 40.986 42.510 0.020 0.000 1.987 272 c HN 0.578 nan 8.230 nan 0.000 0.492 273 L N 0.307 121.579 121.223 0.082 0.000 2.265 273 L HA -0.069 4.268 4.340 -0.004 0.000 0.215 273 L C 2.757 179.724 176.870 0.163 0.000 1.117 273 L CA 1.245 56.169 54.840 0.140 0.000 0.782 273 L CB -0.510 41.674 42.059 0.207 0.000 0.914 273 L HN 0.387 nan 8.230 nan 0.000 0.441 274 R N -0.922 119.653 120.500 0.125 0.000 2.313 274 R HA -0.028 4.310 4.340 -0.004 0.000 0.199 274 R C 1.885 178.186 176.300 0.002 0.000 0.958 274 R CA 1.178 57.296 56.100 0.030 0.000 1.047 274 R CB -0.089 30.223 30.300 0.020 0.000 0.955 274 R HN 0.421 nan 8.270 nan 0.000 0.481 275 T N -2.145 112.421 114.554 0.020 0.000 3.060 275 T HA 0.164 4.512 4.350 -0.004 0.000 0.249 275 T C 0.915 175.621 174.700 0.009 0.000 1.079 275 T CA -0.299 61.807 62.100 0.009 0.000 1.013 275 T CB 0.274 69.150 68.868 0.013 0.000 0.975 275 T HN -0.134 nan 8.240 nan 0.000 0.518 276 R N 2.746 123.257 120.500 0.019 0.000 2.438 276 R HA 0.346 4.684 4.340 -0.004 0.000 0.287 276 R C -2.737 173.569 176.300 0.011 0.000 1.077 276 R CA -2.012 54.102 56.100 0.024 0.000 1.034 276 R CB 0.056 30.380 30.300 0.039 0.000 0.993 276 R HN 0.259 nan 8.270 nan 0.000 0.459 277 P HA 0.030 nan 4.420 nan 0.000 0.271 277 P C 0.298 177.592 177.300 -0.009 0.000 1.216 277 P CA 0.152 63.249 63.100 -0.006 0.000 0.771 277 P CB 0.770 32.484 31.700 0.024 0.000 0.864 278 A N 3.632 126.374 122.820 -0.131 0.000 1.896 278 A HA -0.336 3.982 4.320 -0.004 0.000 0.220 278 A C 2.222 179.835 177.584 0.048 0.000 1.206 278 A CA 2.424 54.336 52.037 -0.209 0.000 0.647 278 A CB -1.547 16.732 19.000 -1.202 0.000 0.828 278 A HN 0.639 nan 8.150 nan 0.000 0.455 279 Q N -0.270 119.593 119.800 0.105 0.000 2.062 279 Q HA -0.300 4.037 4.340 -0.004 0.000 0.209 279 Q C 1.737 177.892 176.000 0.258 0.000 0.996 279 Q CA 2.626 58.645 55.803 0.359 0.000 0.859 279 Q CB -0.490 28.404 28.738 0.261 0.000 0.920 279 Q HN 0.634 nan 8.270 nan 0.000 0.415 280 D N -0.705 119.807 120.400 0.187 0.000 2.158 280 D HA -0.180 4.457 4.640 -0.004 0.000 0.197 280 D C 1.741 178.202 176.300 0.269 0.000 0.995 280 D CA 1.474 55.603 54.000 0.214 0.000 0.846 280 D CB -0.136 40.766 40.800 0.170 0.000 0.941 280 D HN 0.435 nan 8.370 nan 0.000 0.456 281 L N -0.599 120.734 121.223 0.182 0.000 2.072 281 L HA -0.088 4.250 4.340 -0.004 0.000 0.205 281 L C 2.521 179.467 176.870 0.126 0.000 1.079 281 L CA 0.515 55.415 54.840 0.100 0.000 0.752 281 L CB -0.416 41.575 42.059 -0.114 0.000 0.906 281 L HN 0.013 nan 8.230 nan 0.000 0.436 282 V N -0.336 119.714 119.914 0.227 0.000 2.626 282 V HA -0.234 3.884 4.120 -0.004 0.000 0.252 282 V C 1.879 178.065 176.094 0.153 0.000 1.067 282 V CA 1.507 63.953 62.300 0.242 0.000 1.081 282 V CB -0.583 31.482 31.823 0.403 0.000 0.686 282 V HN 0.415 nan 8.190 nan 0.000 0.468 283 D N -0.828 119.625 120.400 0.088 0.000 2.310 283 D HA -0.108 4.529 4.640 -0.004 0.000 0.212 283 D C 1.761 177.838 176.300 -0.371 0.000 0.965 283 D CA 1.127 55.065 54.000 -0.104 0.000 0.879 283 D CB -0.110 40.563 40.800 -0.211 0.000 0.921 283 D HN 0.563 nan 8.370 nan 0.000 0.510 284 H N -0.579 118.537 119.070 0.076 0.000 2.827 284 H HA 0.110 4.664 4.556 -0.004 0.000 0.269 284 H C 1.643 176.954 175.328 -0.029 0.000 1.031 284 H CA -0.025 56.057 56.048 0.057 0.000 1.202 284 H CB 0.773 30.616 29.762 0.136 0.000 1.511 284 H HN 0.278 nan 8.280 nan 0.000 0.517 285 E N 1.225 121.433 120.200 0.014 0.000 2.065 285 E HA -0.221 4.126 4.350 -0.004 0.000 0.201 285 E C 0.931 177.433 176.600 -0.165 0.000 1.016 285 E CA 1.490 57.878 56.400 -0.020 0.000 0.818 285 E CB -0.100 29.490 29.700 -0.184 0.000 0.749 285 E HN 0.419 nan 8.360 nan 0.000 0.453 286 W N -0.335 120.827 121.300 -0.231 0.000 2.961 286 W HA -0.004 4.653 4.660 -0.004 0.000 0.240 286 W C 1.176 177.594 176.519 -0.167 0.000 1.305 286 W CA 0.546 57.724 57.345 -0.277 0.000 1.465 286 W CB 0.090 29.313 29.460 -0.394 0.000 1.135 286 W HN 0.311 nan 8.180 nan 0.000 0.688 287 H N -1.177 118.030 119.070 0.227 0.000 2.549 287 H HA 0.051 4.605 4.556 -0.004 0.000 0.279 287 H C 1.785 177.178 175.328 0.110 0.000 1.018 287 H CA 0.303 56.453 56.048 0.170 0.000 1.175 287 H CB 0.245 30.116 29.762 0.182 0.000 1.485 287 H HN 0.109 nan 8.280 nan 0.000 0.543 288 V N -1.744 118.262 119.914 0.154 0.000 3.621 288 V HA 0.177 4.295 4.120 -0.004 0.000 0.285 288 V C 0.620 176.708 176.094 -0.010 0.000 1.346 288 V CA -0.173 62.159 62.300 0.053 0.000 1.104 288 V CB -0.330 31.485 31.823 -0.014 0.000 0.913 288 V HN 0.152 nan 8.190 nan 0.000 0.432 289 L N 2.877 124.110 121.223 0.018 0.000 2.499 289 L HA 0.171 4.508 4.340 -0.004 0.000 0.273 289 L C -0.126 176.749 176.870 0.008 0.000 1.195 289 L CA -0.794 54.044 54.840 -0.003 0.000 0.882 289 L CB 0.665 42.752 42.059 0.046 0.000 1.133 289 L HN 0.171 nan 8.230 nan 0.000 0.483 290 P HA -0.107 nan 4.420 nan 0.000 0.219 290 P C 0.046 177.346 177.300 0.001 0.000 1.150 290 P CA 1.103 64.197 63.100 -0.009 0.000 0.814 290 P CB 0.469 32.155 31.700 -0.024 0.000 0.787 291 Q N -0.643 119.159 119.800 0.003 0.000 2.451 291 Q HA 0.306 4.643 4.340 -0.004 0.000 0.281 291 Q C -0.640 175.368 176.000 0.014 0.000 1.099 291 Q CA -0.639 55.168 55.803 0.006 0.000 0.806 291 Q CB 1.791 30.529 28.738 0.000 0.000 1.419 291 Q HN 0.037 nan 8.270 nan 0.000 0.427 292 E N 0.877 121.086 120.200 0.015 0.000 2.376 292 E HA 0.391 4.739 4.350 -0.004 0.000 0.266 292 E C -0.556 176.053 176.600 0.014 0.000 1.009 292 E CA 0.075 56.487 56.400 0.020 0.000 0.902 292 E CB 0.554 30.265 29.700 0.018 0.000 0.972 292 E HN 0.635 nan 8.360 nan 0.000 0.439 293 S N 2.019 117.728 115.700 0.015 0.000 2.669 293 S HA 0.637 5.105 4.470 -0.004 0.000 0.266 293 S C -0.811 173.793 174.600 0.007 0.000 1.149 293 S CA -1.076 57.129 58.200 0.008 0.000 0.842 293 S CB 0.607 63.805 63.200 -0.003 0.000 1.160 293 S HN 0.546 nan 8.310 nan 0.000 0.487 294 I N -3.573 117.003 120.570 0.010 0.000 3.074 294 I HA 0.829 4.997 4.170 -0.004 0.000 0.310 294 I C -0.303 175.821 176.117 0.012 0.000 1.153 294 I CA -1.135 60.182 61.300 0.028 0.000 0.993 294 I CB 1.564 39.628 38.000 0.107 0.000 1.237 294 I HN 0.854 nan 8.210 nan 0.000 0.443 295 F N 1.504 121.328 119.950 -0.211 0.000 3.074 295 F HA -0.171 4.354 4.527 -0.004 0.000 0.289 295 F C -0.432 174.836 175.800 -0.887 0.000 0.863 295 F CA 0.580 58.260 58.000 -0.533 0.000 1.121 295 F CB -0.624 37.955 39.000 -0.703 0.000 1.169 295 F HN 0.605 nan 8.300 nan 0.000 0.570 296 R N 0.596 120.641 120.500 -0.758 0.000 2.575 296 R HA 0.602 4.940 4.340 -0.004 0.000 0.293 296 R C -1.026 174.787 176.300 -0.812 0.000 0.983 296 R CA -0.535 55.147 56.100 -0.696 0.000 0.887 296 R CB 1.157 31.327 30.300 -0.216 0.000 1.184 296 R HN -0.002 nan 8.270 nan 0.000 0.445 297 F N -0.420 119.636 119.950 0.177 0.000 2.520 297 F HA 0.358 4.883 4.527 -0.004 0.000 0.322 297 F C 1.595 177.348 175.800 -0.077 0.000 1.103 297 F CA -0.867 57.172 58.000 0.066 0.000 0.926 297 F CB 1.777 40.917 39.000 0.233 0.000 1.154 297 F HN 0.355 nan 8.300 nan 0.000 0.453 298 S N 1.106 116.725 115.700 -0.135 0.000 2.353 298 S HA -0.097 4.370 4.470 -0.004 0.000 0.222 298 S C 0.090 174.303 174.600 -0.646 0.000 1.035 298 S CA 1.387 59.351 58.200 -0.393 0.000 1.025 298 S CB -0.277 62.680 63.200 -0.405 0.000 0.902 298 S HN 0.370 nan 8.310 nan 0.000 0.440 299 F N 1.301 121.272 119.950 0.035 0.000 2.366 299 F HA 0.548 5.073 4.527 -0.004 0.000 0.366 299 F C 0.028 175.831 175.800 0.005 0.000 1.096 299 F CA -1.058 56.983 58.000 0.068 0.000 1.060 299 F CB 1.106 40.183 39.000 0.129 0.000 1.282 299 F HN -0.085 nan 8.300 nan 0.000 0.450 300 V N 0.694 120.548 119.914 -0.099 0.000 3.155 300 V HA 0.782 4.900 4.120 -0.004 0.000 0.313 300 V C -2.850 172.843 176.094 -0.669 0.000 1.162 300 V CA -3.384 58.560 62.300 -0.592 0.000 1.048 300 V CB 2.028 33.741 31.823 -0.183 0.000 1.092 300 V HN 0.281 nan 8.190 nan 0.000 0.447 301 P HA 0.149 nan 4.420 nan 0.000 0.264 301 P C -0.802 176.345 177.300 -0.255 0.000 1.179 301 P CA 0.465 63.246 63.100 -0.531 0.000 0.763 301 P CB 0.548 31.860 31.700 -0.646 0.000 0.806 302 V N 4.662 124.500 119.914 -0.127 0.000 2.555 302 V HA 0.262 4.379 4.120 -0.004 0.000 0.302 302 V C -0.455 175.608 176.094 -0.052 0.000 1.038 302 V CA -0.906 61.349 62.300 -0.075 0.000 0.887 302 V CB 2.136 33.944 31.823 -0.025 0.000 0.991 302 V HN 0.121 nan 8.190 nan 0.000 0.434 303 V N 7.334 127.222 119.914 -0.043 0.000 2.364 303 V HA 0.190 4.307 4.120 -0.004 0.000 0.252 303 V C 0.744 176.840 176.094 0.003 0.000 1.075 303 V CA 0.419 62.710 62.300 -0.015 0.000 1.033 303 V CB 0.445 32.253 31.823 -0.025 0.000 1.116 303 V HN 1.076 nan 8.190 nan 0.000 0.488 304 D N 2.792 123.209 120.400 0.028 0.000 2.379 304 D HA 0.139 4.777 4.640 -0.004 0.000 0.208 304 D C 1.516 177.839 176.300 0.040 0.000 1.065 304 D CA 0.643 54.664 54.000 0.035 0.000 0.848 304 D CB 0.406 41.236 40.800 0.051 0.000 0.949 304 D HN 0.677 nan 8.370 nan 0.000 0.509 305 G N 0.697 109.524 108.800 0.045 0.000 2.155 305 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.257 305 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.257 305 G C 0.539 175.466 174.900 0.046 0.000 0.983 305 G CA 0.756 45.877 45.100 0.036 0.000 0.676 305 G HN 0.528 nan 8.290 nan 0.000 0.528 306 D N -1.315 119.131 120.400 0.076 0.000 3.206 306 D HA 0.200 4.837 4.640 -0.004 0.000 0.267 306 D C 1.781 178.146 176.300 0.108 0.000 1.506 306 D CA 0.565 54.614 54.000 0.081 0.000 1.173 306 D CB -0.422 40.435 40.800 0.096 0.000 1.141 306 D HN 0.157 nan 8.370 nan 0.000 0.350 307 F N 1.008 120.966 119.950 0.014 0.000 2.206 307 F HA 0.284 4.808 4.527 -0.004 0.000 0.298 307 F C 0.488 176.291 175.800 0.006 0.000 1.090 307 F CA 0.893 58.903 58.000 0.016 0.000 1.323 307 F CB 0.236 39.243 39.000 0.013 0.000 1.028 307 F HN -0.070 nan 8.300 nan 0.000 0.492 308 L N 0.908 122.300 121.223 0.282 0.000 2.301 308 L HA 0.200 4.538 4.340 -0.004 0.000 0.278 308 L C 1.432 178.349 176.870 0.079 0.000 1.022 308 L CA -0.322 54.616 54.840 0.163 0.000 0.854 308 L CB 1.370 43.511 42.059 0.136 0.000 1.226 308 L HN 0.062 nan 8.230 nan 0.000 0.429 309 S N 0.779 116.505 115.700 0.043 0.000 2.400 309 S HA -0.078 4.389 4.470 -0.004 0.000 0.232 309 S C 0.557 175.169 174.600 0.020 0.000 1.025 309 S CA 0.807 59.020 58.200 0.023 0.000 0.993 309 S CB 0.137 63.340 63.200 0.007 0.000 0.808 309 S HN 0.700 nan 8.310 nan 0.000 0.478 310 D N 0.027 120.439 120.400 0.021 0.000 2.664 310 D HA 0.306 4.944 4.640 -0.004 0.000 0.292 310 D C -0.754 175.551 176.300 0.009 0.000 1.214 310 D CA -0.026 53.980 54.000 0.011 0.000 0.932 310 D CB 1.753 42.557 40.800 0.006 0.000 1.420 310 D HN 0.265 nan 8.370 nan 0.000 0.471 311 T N -0.944 113.606 114.554 -0.006 0.000 2.926 311 T HA 0.221 4.569 4.350 -0.004 0.000 0.307 311 T C -1.797 172.893 174.700 -0.017 0.000 1.059 311 T CA -0.721 61.366 62.100 -0.021 0.000 1.122 311 T CB 1.147 69.994 68.868 -0.035 0.000 0.972 311 T HN 0.091 nan 8.240 nan 0.000 0.545 312 P HA -0.179 nan 4.420 nan 0.000 0.215 312 P C 1.763 179.048 177.300 -0.024 0.000 1.163 312 P CA 1.224 64.304 63.100 -0.033 0.000 0.894 312 P CB 0.054 31.703 31.700 -0.084 0.000 0.791 313 E N -0.498 119.676 120.200 -0.044 0.000 2.065 313 E HA -0.260 4.088 4.350 -0.004 0.000 0.201 313 E C 2.059 178.658 176.600 -0.002 0.000 1.016 313 E CA 1.873 58.254 56.400 -0.032 0.000 0.818 313 E CB -1.127 28.547 29.700 -0.043 0.000 0.749 313 E HN 0.199 nan 8.360 nan 0.000 0.453 314 A N 1.699 124.518 122.820 -0.001 0.000 1.851 314 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 314 A C 2.472 180.077 177.584 0.034 0.000 1.195 314 A CA 1.545 53.589 52.037 0.010 0.000 0.622 314 A CB -0.937 18.064 19.000 0.003 0.000 0.831 314 A HN 0.196 nan 8.150 nan 0.000 0.444 315 L N -0.052 121.199 121.223 0.046 0.000 2.129 315 L HA -0.206 4.131 4.340 -0.004 0.000 0.212 315 L C 2.504 179.484 176.870 0.182 0.000 1.087 315 L CA 1.792 56.687 54.840 0.090 0.000 0.757 315 L CB -0.843 41.272 42.059 0.093 0.000 0.896 315 L HN 0.718 nan 8.230 nan 0.000 0.434 316 I N -3.339 117.321 120.570 0.150 0.000 3.251 316 I HA -0.035 4.133 4.170 -0.004 0.000 0.277 316 I C 1.357 177.596 176.117 0.203 0.000 1.268 316 I CA 0.820 62.247 61.300 0.211 0.000 1.449 316 I CB -0.269 37.763 38.000 0.054 0.000 1.083 316 I HN 0.196 nan 8.210 nan 0.000 0.464 317 N N 1.122 119.892 118.700 0.117 0.000 2.254 317 N HA 0.029 4.767 4.740 -0.004 0.000 0.190 317 N C 1.356 176.901 175.510 0.059 0.000 1.107 317 N CA 1.264 54.364 53.050 0.083 0.000 0.869 317 N CB 0.610 39.123 38.487 0.044 0.000 0.983 317 N HN 0.621 nan 8.380 nan 0.000 0.487 318 T N -4.017 110.567 114.554 0.049 0.000 2.986 318 T HA 0.264 4.611 4.350 -0.004 0.000 0.264 318 T C 0.974 175.611 174.700 -0.105 0.000 0.964 318 T CA -0.303 61.787 62.100 -0.016 0.000 0.895 318 T CB 0.369 69.228 68.868 -0.014 0.000 1.163 318 T HN 0.001 nan 8.240 nan 0.000 0.517 319 G N 0.671 109.366 108.800 -0.176 0.000 2.599 319 G HA2 0.440 4.397 3.960 -0.004 0.000 0.264 319 G HA3 0.440 4.397 3.960 -0.004 0.000 0.264 319 G C -1.179 173.209 174.900 -0.855 0.000 1.200 319 G CA -0.353 44.429 45.100 -0.529 0.000 0.896 319 G HN 0.268 nan 8.290 nan 0.000 0.536 320 D N -0.064 119.846 120.400 -0.817 0.000 2.349 320 D HA 0.290 4.928 4.640 -0.004 0.000 0.232 320 D C -0.594 175.293 176.300 -0.689 0.000 1.071 320 D CA -0.476 53.177 54.000 -0.579 0.000 0.832 320 D CB 0.884 41.519 40.800 -0.275 0.000 1.086 320 D HN 0.184 nan 8.370 nan 0.000 0.504 321 F N 2.411 122.366 119.950 0.008 0.000 2.855 321 F HA 0.151 4.675 4.527 -0.005 0.000 0.317 321 F C 2.027 177.837 175.800 0.016 0.000 1.169 321 F CA -0.620 57.389 58.000 0.014 0.000 1.299 321 F CB 0.732 39.748 39.000 0.027 0.000 0.962 321 F HN 0.238 nan 8.300 nan 0.000 0.506 322 Q N 1.361 121.211 119.800 0.084 0.000 2.084 322 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 322 Q C 1.678 177.717 176.000 0.066 0.000 0.978 322 Q CA 1.926 57.765 55.803 0.060 0.000 0.844 322 Q CB -0.171 28.575 28.738 0.012 0.000 0.898 322 Q HN 0.579 nan 8.270 nan 0.000 0.426 323 D N -1.033 119.403 120.400 0.060 0.000 2.363 323 D HA -0.070 4.567 4.640 -0.004 0.000 0.226 323 D C 0.558 176.903 176.300 0.074 0.000 1.020 323 D CA 0.028 54.056 54.000 0.048 0.000 0.892 323 D CB -0.026 40.785 40.800 0.019 0.000 0.900 323 D HN 0.180 nan 8.370 nan 0.000 0.531 324 L N 0.780 122.079 121.223 0.128 0.000 2.326 324 L HA 0.234 4.571 4.340 -0.004 0.000 0.278 324 L C -0.038 176.921 176.870 0.148 0.000 1.092 324 L CA -0.174 54.754 54.840 0.148 0.000 0.810 324 L CB 1.233 43.410 42.059 0.196 0.000 1.153 324 L HN -0.146 nan 8.230 nan 0.000 0.439 325 Q N 3.423 123.334 119.800 0.185 0.000 2.320 325 Q HA 0.520 4.858 4.340 -0.004 0.000 0.268 325 Q C -1.377 174.885 176.000 0.438 0.000 1.023 325 Q CA -0.468 55.499 55.803 0.274 0.000 0.744 325 Q CB 2.798 31.651 28.738 0.192 0.000 1.246 325 Q HN 0.343 nan 8.270 nan 0.000 0.462 326 V N 2.843 122.956 119.914 0.332 0.000 2.914 326 V HA 0.552 4.669 4.120 -0.004 0.000 0.314 326 V C -0.735 175.298 176.094 -0.102 0.000 1.084 326 V CA -0.902 61.496 62.300 0.164 0.000 0.963 326 V CB 2.452 34.307 31.823 0.052 0.000 1.025 326 V HN 0.656 nan 8.190 nan 0.000 0.432 327 L N 4.413 125.383 121.223 -0.421 0.000 2.376 327 L HA 0.840 5.178 4.340 -0.004 0.000 0.275 327 L C -1.117 175.664 176.870 -0.149 0.000 0.987 327 L CA -0.564 53.965 54.840 -0.518 0.000 0.828 327 L CB 1.732 43.017 42.059 -1.290 0.000 1.249 327 L HN 0.675 nan 8.230 nan 0.000 0.409 328 V N 1.147 121.070 119.914 0.015 0.000 2.925 328 V HA 1.077 5.195 4.120 -0.004 0.000 0.311 328 V C -0.322 175.631 176.094 -0.234 0.000 1.104 328 V CA -0.158 62.126 62.300 -0.027 0.000 0.954 328 V CB 1.419 33.177 31.823 -0.110 0.000 1.022 328 V HN 0.859 nan 8.190 nan 0.000 0.427 329 G N 0.905 109.385 108.800 -0.533 0.000 2.550 329 G HA2 0.840 4.797 3.960 -0.004 0.000 0.293 329 G HA3 0.840 4.797 3.960 -0.004 0.000 0.293 329 G C -1.220 173.322 174.900 -0.596 0.000 1.402 329 G CA 0.015 44.316 45.100 -1.332 0.000 0.784 329 G HN 2.075 nan 8.290 nan 0.000 0.482 330 V N -2.479 117.209 119.914 -0.377 0.000 3.188 330 V HA 0.908 5.025 4.120 -0.004 0.000 0.305 330 V C 0.266 176.500 176.094 0.233 0.000 1.232 330 V CA -0.413 61.899 62.300 0.021 0.000 1.043 330 V CB 1.071 32.898 31.823 0.006 0.000 1.068 330 V HN 1.823 nan 8.190 nan 0.000 0.439 331 V N -0.380 119.713 119.914 0.299 0.000 3.134 331 V HA 0.566 4.683 4.120 -0.004 0.000 0.313 331 V C 1.452 177.723 176.094 0.295 0.000 1.069 331 V CA 0.223 62.759 62.300 0.392 0.000 1.048 331 V CB 1.137 33.191 31.823 0.386 0.000 1.119 331 V HN 1.112 nan 8.190 nan 0.000 0.461 332 K N 0.228 120.807 120.400 0.298 0.000 2.026 332 K HA -0.106 4.212 4.320 -0.004 0.000 0.208 332 K C 0.287 177.005 176.600 0.197 0.000 1.048 332 K CA 2.224 58.644 56.287 0.220 0.000 0.929 332 K CB -0.124 32.495 32.500 0.198 0.000 0.713 332 K HN 0.955 nan 8.250 nan 0.000 0.439 333 D N 1.082 121.607 120.400 0.208 0.000 2.736 333 D HA 0.058 4.695 4.640 -0.004 0.000 0.293 333 D C 0.152 176.560 176.300 0.180 0.000 1.241 333 D CA -0.160 53.950 54.000 0.184 0.000 0.965 333 D CB 1.197 42.101 40.800 0.174 0.000 0.992 333 D HN 0.082 nan 8.370 nan 0.000 0.510 334 E N 0.573 120.881 120.200 0.180 0.000 2.187 334 E HA -0.159 4.188 4.350 -0.004 0.000 0.199 334 E C 1.952 178.623 176.600 0.118 0.000 1.004 334 E CA 1.030 57.544 56.400 0.189 0.000 0.813 334 E CB -0.007 29.777 29.700 0.139 0.000 0.736 334 E HN 0.528 nan 8.360 nan 0.000 0.468 335 G N -0.225 108.625 108.800 0.084 0.000 3.126 335 G HA2 0.008 3.965 3.960 -0.004 0.000 0.224 335 G HA3 0.008 3.965 3.960 -0.004 0.000 0.224 335 G C 1.533 176.495 174.900 0.104 0.000 1.142 335 G CA 0.298 45.440 45.100 0.071 0.000 0.759 335 G HN 0.094 nan 8.290 nan 0.000 0.550 336 S N 0.908 116.660 115.700 0.087 0.000 2.435 336 S HA -0.317 4.150 4.470 -0.004 0.000 0.250 336 S C 2.058 176.660 174.600 0.003 0.000 1.065 336 S CA 2.252 60.488 58.200 0.060 0.000 1.243 336 S CB -0.708 62.462 63.200 -0.051 0.000 1.158 336 S HN 0.782 nan 8.310 nan 0.000 0.430 337 Y N 0.301 120.479 120.300 -0.203 0.000 2.509 337 Y HA 0.207 4.754 4.550 -0.004 0.000 0.293 337 Y C 1.704 177.564 175.900 -0.067 0.000 1.133 337 Y CA 0.218 58.118 58.100 -0.332 0.000 1.283 337 Y CB -1.077 36.806 38.460 -0.963 0.000 1.001 337 Y HN 0.171 nan 8.280 nan 0.000 0.555 338 F N 0.769 120.602 119.950 -0.195 0.000 2.216 338 F HA -0.114 4.410 4.527 -0.004 0.000 0.300 338 F C 2.104 177.981 175.800 0.127 0.000 1.085 338 F CA 1.195 59.168 58.000 -0.045 0.000 1.326 338 F CB -0.576 38.265 39.000 -0.264 0.000 1.027 338 F HN 0.094 nan 8.300 nan 0.000 0.497 339 L N -0.899 120.432 121.223 0.179 0.000 2.081 339 L HA -0.228 4.110 4.340 -0.004 0.000 0.212 339 L C 2.294 179.254 176.870 0.150 0.000 1.080 339 L CA 0.735 55.551 54.840 -0.040 0.000 0.754 339 L CB -0.973 40.772 42.059 -0.523 0.000 0.893 339 L HN -0.046 nan 8.230 nan 0.000 0.433 340 V N -1.193 118.898 119.914 0.296 0.000 3.383 340 V HA -0.227 3.890 4.120 -0.004 0.000 0.272 340 V C 1.079 177.215 176.094 0.070 0.000 1.181 340 V CA 1.205 63.682 62.300 0.295 0.000 1.171 340 V CB -0.646 31.400 31.823 0.371 0.000 0.800 340 V HN 0.376 nan 8.190 nan 0.000 0.515 341 Y N -0.459 119.919 120.300 0.130 0.000 2.583 341 Y HA 0.484 5.032 4.550 -0.004 0.000 0.294 341 Y C 1.564 177.472 175.900 0.013 0.000 1.170 341 Y CA 0.466 58.590 58.100 0.041 0.000 1.265 341 Y CB 0.732 39.193 38.460 0.001 0.000 1.119 341 Y HN 0.213 nan 8.280 nan 0.000 0.522 342 G N -1.439 107.448 108.800 0.146 0.000 3.578 342 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.220 342 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.220 342 G C -0.609 174.365 174.900 0.123 0.000 0.933 342 G CA -0.484 44.678 45.100 0.104 0.000 0.847 342 G HN -0.047 nan 8.290 nan 0.000 0.612 343 V N 4.168 124.186 119.914 0.173 0.000 2.470 343 V HA 0.348 4.465 4.120 -0.004 0.000 0.276 343 V C -1.388 174.891 176.094 0.308 0.000 1.040 343 V CA -1.295 61.137 62.300 0.221 0.000 1.008 343 V CB 0.976 32.919 31.823 0.198 0.000 0.990 343 V HN 0.274 nan 8.190 nan 0.000 0.477 344 P HA 0.078 nan 4.420 nan 0.000 0.258 344 P C 0.833 178.193 177.300 0.100 0.000 1.187 344 P CA 1.330 64.508 63.100 0.130 0.000 0.767 344 P CB 0.590 32.336 31.700 0.077 0.000 0.770 345 G N 2.359 111.175 108.800 0.026 0.000 2.211 345 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.201 345 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.201 345 G C -0.360 174.332 174.900 -0.347 0.000 0.997 345 G CA -0.626 44.357 45.100 -0.194 0.000 0.652 345 G HN 0.422 nan 8.290 nan 0.000 0.500 346 F N 1.617 121.608 119.950 0.070 0.000 2.436 346 F HA 0.805 5.329 4.527 -0.004 0.000 0.340 346 F C 0.517 176.437 175.800 0.199 0.000 1.113 346 F CA -0.316 57.767 58.000 0.138 0.000 1.022 346 F CB 2.305 41.434 39.000 0.214 0.000 1.128 346 F HN 0.130 nan 8.300 nan 0.000 0.466 347 S N 1.722 117.673 115.700 0.418 0.000 2.579 347 S HA 0.336 4.803 4.470 -0.004 0.000 0.272 347 S C 0.332 175.184 174.600 0.420 0.000 1.141 347 S CA -0.851 57.559 58.200 0.350 0.000 0.843 347 S CB 1.489 64.807 63.200 0.197 0.000 1.122 347 S HN 0.763 nan 8.310 nan 0.000 0.468 348 K N 1.128 121.665 120.400 0.228 0.000 2.305 348 K HA 0.133 4.450 4.320 -0.004 0.000 0.199 348 K C 0.343 176.938 176.600 -0.008 0.000 1.047 348 K CA 0.897 57.219 56.287 0.059 0.000 0.976 348 K CB -0.139 32.095 32.500 -0.443 0.000 0.765 348 K HN 0.449 nan 8.250 nan 0.000 0.474 349 D N 1.323 121.710 120.400 -0.022 0.000 2.269 349 D HA -0.065 4.573 4.640 -0.004 0.000 0.208 349 D C 0.125 176.458 176.300 0.055 0.000 0.963 349 D CA 0.858 54.840 54.000 -0.030 0.000 0.864 349 D CB -0.038 40.736 40.800 -0.043 0.000 0.936 349 D HN 0.521 nan 8.370 nan 0.000 0.505 350 N N -0.726 118.051 118.700 0.129 0.000 2.966 350 N HA 0.101 4.839 4.740 -0.004 0.000 0.314 350 N C 0.492 176.109 175.510 0.178 0.000 1.397 350 N CA -0.551 52.563 53.050 0.106 0.000 0.776 350 N CB 0.701 39.206 38.487 0.029 0.000 1.576 350 N HN -0.417 nan 8.380 nan 0.000 0.592 351 E N -0.485 119.742 120.200 0.044 0.000 2.418 351 E HA -0.016 4.332 4.350 -0.004 0.000 0.197 351 E C -0.339 175.965 176.600 -0.493 0.000 1.026 351 E CA 0.456 56.807 56.400 -0.082 0.000 0.862 351 E CB -0.659 28.997 29.700 -0.072 0.000 0.799 351 E HN 0.588 nan 8.360 nan 0.000 0.518 352 S N 0.211 115.697 115.700 -0.357 0.000 3.641 352 S HA -0.187 4.280 4.470 -0.004 0.000 0.346 352 S C 0.110 174.326 174.600 -0.641 0.000 1.074 352 S CA 0.089 57.960 58.200 -0.548 0.000 1.026 352 S CB -1.251 61.532 63.200 -0.695 0.000 0.908 352 S HN 0.132 nan 8.310 nan 0.000 0.479 353 L N 1.512 122.490 121.223 -0.409 0.000 2.426 353 L HA 0.547 4.884 4.340 -0.004 0.000 0.271 353 L C 0.629 177.306 176.870 -0.321 0.000 1.169 353 L CA 0.445 55.090 54.840 -0.325 0.000 0.836 353 L CB 0.261 42.194 42.059 -0.210 0.000 1.112 353 L HN 0.516 nan 8.230 nan 0.000 0.465 354 I N -1.330 119.078 120.570 -0.271 0.000 3.108 354 I HA 0.786 4.953 4.170 -0.004 0.000 0.312 354 I C -0.025 176.036 176.117 -0.094 0.000 1.095 354 I CA -0.807 60.371 61.300 -0.204 0.000 1.000 354 I CB 2.240 40.104 38.000 -0.227 0.000 1.229 354 I HN 0.556 nan 8.210 nan 0.000 0.454 355 S N 1.427 117.100 115.700 -0.046 0.000 2.687 355 S HA 0.422 4.889 4.470 -0.004 0.000 0.283 355 S C 0.772 175.403 174.600 0.052 0.000 1.170 355 S CA -0.567 57.626 58.200 -0.011 0.000 1.008 355 S CB 1.924 65.119 63.200 -0.007 0.000 1.026 355 S HN 0.877 nan 8.310 nan 0.000 0.541 356 R N 1.289 121.817 120.500 0.047 0.000 2.105 356 R HA -0.069 4.268 4.340 -0.004 0.000 0.239 356 R C 2.179 178.579 176.300 0.166 0.000 1.135 356 R CA 2.068 58.232 56.100 0.105 0.000 0.967 356 R CB -1.315 29.017 30.300 0.053 0.000 0.861 356 R HN 0.843 nan 8.270 nan 0.000 0.442 357 A N 0.213 123.091 122.820 0.096 0.000 1.933 357 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 357 A C 2.072 179.704 177.584 0.080 0.000 1.175 357 A CA 1.615 53.700 52.037 0.080 0.000 0.628 357 A CB -0.465 18.564 19.000 0.048 0.000 0.814 357 A HN 0.574 nan 8.150 nan 0.000 0.444 358 Q N -1.921 117.929 119.800 0.083 0.000 2.083 358 Q HA -0.109 4.228 4.340 -0.004 0.000 0.198 358 Q C 1.904 177.983 176.000 0.131 0.000 0.969 358 Q CA 1.396 57.246 55.803 0.079 0.000 0.838 358 Q CB -0.297 28.463 28.738 0.037 0.000 0.900 358 Q HN 0.736 nan 8.270 nan 0.000 0.436 359 F N 1.457 121.432 119.950 0.042 0.000 2.161 359 F HA -0.204 4.321 4.527 -0.004 0.000 0.300 359 F C 1.675 177.513 175.800 0.062 0.000 1.089 359 F CA 1.261 59.302 58.000 0.068 0.000 1.282 359 F CB -0.103 38.921 39.000 0.039 0.000 1.010 359 F HN -0.034 nan 8.300 nan 0.000 0.485 360 L N -0.280 120.924 121.223 -0.032 0.000 2.056 360 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 360 L C 2.797 179.595 176.870 -0.119 0.000 1.078 360 L CA 1.155 55.926 54.840 -0.115 0.000 0.749 360 L CB -1.297 40.781 42.059 0.032 0.000 0.901 360 L HN 0.239 nan 8.230 nan 0.000 0.433 361 A N 0.347 123.141 122.820 -0.044 0.000 1.969 361 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 361 A C 2.376 179.934 177.584 -0.044 0.000 1.169 361 A CA 1.557 53.579 52.037 -0.024 0.000 0.635 361 A CB -1.058 17.950 19.000 0.014 0.000 0.810 361 A HN 0.441 nan 8.150 nan 0.000 0.445 362 G N -0.651 108.114 108.800 -0.058 0.000 2.408 362 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.217 362 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.217 362 G C 1.462 176.279 174.900 -0.138 0.000 1.150 362 G CA 1.101 46.175 45.100 -0.044 0.000 0.776 362 G HN 0.296 nan 8.290 nan 0.000 0.542 363 V N 0.798 120.542 119.914 -0.282 0.000 2.490 363 V HA -0.129 3.988 4.120 -0.004 0.000 0.250 363 V C 2.973 178.989 176.094 -0.130 0.000 1.061 363 V CA 1.523 63.666 62.300 -0.263 0.000 1.064 363 V CB -0.344 31.267 31.823 -0.353 0.000 0.670 363 V HN 0.245 nan 8.190 nan 0.000 0.461 364 R N -0.295 120.147 120.500 -0.096 0.000 2.092 364 R HA 0.029 4.367 4.340 -0.004 0.000 0.231 364 R C 2.082 178.361 176.300 -0.035 0.000 1.119 364 R CA 1.369 57.438 56.100 -0.052 0.000 0.970 364 R CB -0.618 29.661 30.300 -0.035 0.000 0.864 364 R HN 0.471 nan 8.270 nan 0.000 0.440 365 I N -0.435 120.117 120.570 -0.030 0.000 2.406 365 I HA -0.084 4.084 4.170 -0.004 0.000 0.249 365 I C 2.322 178.432 176.117 -0.012 0.000 1.122 365 I CA 1.310 62.605 61.300 -0.009 0.000 1.431 365 I CB -0.453 37.553 38.000 0.010 0.000 1.087 365 I HN 0.186 nan 8.210 nan 0.000 0.424 366 G N 0.311 109.090 108.800 -0.035 0.000 2.464 366 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.217 366 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.217 366 G C 0.845 175.731 174.900 -0.024 0.000 1.138 366 G CA 0.332 45.412 45.100 -0.034 0.000 0.793 366 G HN 0.233 nan 8.290 nan 0.000 0.539 367 V N 2.400 122.278 119.914 -0.060 0.000 2.326 367 V HA 0.211 4.328 4.120 -0.004 0.000 0.254 367 V C -1.222 174.845 176.094 -0.046 0.000 1.022 367 V CA -1.134 61.092 62.300 -0.122 0.000 1.074 367 V CB 1.382 33.105 31.823 -0.166 0.000 1.305 367 V HN 0.098 nan 8.190 nan 0.000 0.506 368 P HA -0.179 nan 4.420 nan 0.000 0.218 368 P C 1.016 178.318 177.300 0.002 0.000 1.148 368 P CA 1.273 64.374 63.100 0.002 0.000 0.822 368 P CB 0.594 32.299 31.700 0.008 0.000 0.784 369 Q N -0.588 119.222 119.800 0.017 0.000 2.425 369 Q HA 0.285 4.622 4.340 -0.004 0.000 0.204 369 Q C 0.877 176.872 176.000 -0.009 0.000 0.933 369 Q CA -0.025 55.782 55.803 0.007 0.000 0.939 369 Q CB -0.477 28.272 28.738 0.019 0.000 1.044 369 Q HN 0.205 nan 8.270 nan 0.000 0.513 370 A N 0.972 123.781 122.820 -0.019 0.000 2.520 370 A HA 0.357 4.674 4.320 -0.004 0.000 0.245 370 A C 0.474 178.043 177.584 -0.026 0.000 1.072 370 A CA -0.126 51.892 52.037 -0.031 0.000 0.761 370 A CB 0.075 19.052 19.000 -0.038 0.000 1.004 370 A HN 0.362 nan 8.150 nan 0.000 0.499 371 S N 1.849 117.530 115.700 -0.031 0.000 2.596 371 S HA 0.114 4.581 4.470 -0.004 0.000 0.260 371 S C 0.373 174.965 174.600 -0.013 0.000 1.336 371 S CA 0.391 58.577 58.200 -0.024 0.000 0.993 371 S CB 0.326 63.506 63.200 -0.033 0.000 0.923 371 S HN 0.631 nan 8.310 nan 0.000 0.567 372 D N 0.056 120.453 120.400 -0.006 0.000 2.178 372 D HA -0.062 4.575 4.640 -0.004 0.000 0.201 372 D C 1.644 177.953 176.300 0.015 0.000 0.980 372 D CA 0.796 54.799 54.000 0.005 0.000 0.842 372 D CB -0.237 40.567 40.800 0.008 0.000 0.948 372 D HN 0.360 nan 8.370 nan 0.000 0.472 373 L N 0.611 121.840 121.223 0.009 0.000 2.044 373 L HA 0.040 4.377 4.340 -0.004 0.000 0.205 373 L C 2.092 178.979 176.870 0.029 0.000 1.075 373 L CA 1.512 56.365 54.840 0.021 0.000 0.747 373 L CB -0.937 41.127 42.059 0.008 0.000 0.903 373 L HN 0.022 nan 8.230 nan 0.000 0.435 374 A N -0.329 122.486 122.820 -0.007 0.000 1.865 374 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 374 A C 2.466 180.070 177.584 0.032 0.000 1.191 374 A CA 2.242 54.267 52.037 -0.020 0.000 0.623 374 A CB -1.364 17.593 19.000 -0.071 0.000 0.826 374 A HN 0.568 nan 8.150 nan 0.000 0.444 375 A N -0.598 122.234 122.820 0.019 0.000 1.917 375 A HA -0.240 4.077 4.320 -0.004 0.000 0.219 375 A C 1.959 179.584 177.584 0.068 0.000 1.182 375 A CA 2.390 54.443 52.037 0.026 0.000 0.633 375 A CB -0.571 18.429 19.000 -0.000 0.000 0.819 375 A HN 0.544 nan 8.150 nan 0.000 0.448 376 E N -0.035 120.212 120.200 0.079 0.000 2.085 376 E HA -0.089 4.258 4.350 -0.004 0.000 0.194 376 E C 2.070 178.770 176.600 0.167 0.000 0.994 376 E CA 1.582 58.050 56.400 0.113 0.000 0.801 376 E CB -0.469 29.287 29.700 0.093 0.000 0.743 376 E HN 0.518 nan 8.360 nan 0.000 0.453 377 A N -0.318 122.615 122.820 0.189 0.000 1.969 377 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 377 A C 2.442 180.206 177.584 0.300 0.000 1.169 377 A CA 1.330 53.539 52.037 0.287 0.000 0.635 377 A CB -0.465 18.766 19.000 0.384 0.000 0.810 377 A HN 0.189 nan 8.150 nan 0.000 0.445 378 V N -0.506 119.571 119.914 0.272 0.000 2.307 378 V HA -0.208 3.910 4.120 -0.004 0.000 0.245 378 V C 2.578 178.850 176.094 0.296 0.000 1.045 378 V CA 1.900 64.348 62.300 0.247 0.000 1.024 378 V CB -0.687 31.244 31.823 0.179 0.000 0.651 378 V HN 0.361 nan 8.190 nan 0.000 0.449 379 V N 0.105 120.169 119.914 0.251 0.000 2.282 379 V HA -0.301 3.816 4.120 -0.004 0.000 0.249 379 V C 2.417 178.737 176.094 0.377 0.000 1.057 379 V CA 2.376 64.886 62.300 0.350 0.000 1.032 379 V CB -0.687 31.305 31.823 0.281 0.000 0.645 379 V HN 0.579 nan 8.190 nan 0.000 0.447 380 L N 0.137 121.573 121.223 0.354 0.000 1.956 380 L HA -0.288 4.049 4.340 -0.004 0.000 0.216 380 L C 2.483 179.535 176.870 0.304 0.000 1.073 380 L CA 2.931 58.028 54.840 0.428 0.000 0.762 380 L CB -1.010 41.203 42.059 0.258 0.000 0.889 380 L HN 0.513 nan 8.230 nan 0.000 0.433 381 H N -1.936 117.106 119.070 -0.047 0.000 2.352 381 H HA -0.228 4.326 4.556 -0.004 0.000 0.299 381 H C 1.498 176.644 175.328 -0.303 0.000 1.097 381 H CA 2.438 58.283 56.048 -0.339 0.000 1.311 381 H CB -0.216 28.936 29.762 -1.016 0.000 1.377 381 H HN 0.561 nan 8.280 nan 0.000 0.504 382 Y N -0.141 120.161 120.300 0.003 0.000 2.490 382 Y HA 0.151 4.698 4.550 -0.004 0.000 0.281 382 Y C 0.530 176.334 175.900 -0.160 0.000 1.174 382 Y CA 0.257 58.362 58.100 0.009 0.000 1.295 382 Y CB 0.346 38.958 38.460 0.254 0.000 1.062 382 Y HN 0.057 nan 8.280 nan 0.000 0.522 383 T N 0.662 115.110 114.554 -0.177 0.000 2.845 383 T HA 0.070 4.417 4.350 -0.004 0.000 0.288 383 T C -0.605 173.680 174.700 -0.692 0.000 0.980 383 T CA -0.645 61.104 62.100 -0.586 0.000 1.071 383 T CB 0.883 69.121 68.868 -1.049 0.000 0.941 383 T HN -0.006 nan 8.240 nan 0.000 0.487 384 D N 1.677 121.734 120.400 -0.571 0.000 2.380 384 D HA 0.130 4.768 4.640 -0.004 0.000 0.230 384 D C -0.001 176.011 176.300 -0.480 0.000 1.154 384 D CA -0.820 52.941 54.000 -0.398 0.000 0.859 384 D CB 0.449 41.106 40.800 -0.238 0.000 1.045 384 D HN 0.584 nan 8.370 nan 0.000 0.495 385 W N 3.363 124.576 121.300 -0.145 0.000 2.848 385 W HA 0.053 4.711 4.660 -0.004 0.000 0.241 385 W C 1.889 178.313 176.519 -0.157 0.000 1.289 385 W CA -0.247 57.025 57.345 -0.121 0.000 1.396 385 W CB 0.044 29.447 29.460 -0.096 0.000 1.138 385 W HN 0.421 nan 8.180 nan 0.000 0.677 386 L N -0.651 120.467 121.223 -0.176 0.000 2.102 386 L HA -0.058 4.280 4.340 -0.004 0.000 0.202 386 L C 0.756 177.432 176.870 -0.324 0.000 1.076 386 L CA 1.042 55.688 54.840 -0.323 0.000 0.761 386 L CB -0.343 41.332 42.059 -0.639 0.000 0.921 386 L HN 0.048 nan 8.230 nan 0.000 0.444 387 H N -0.401 118.666 119.070 -0.004 0.000 2.360 387 H HA 0.234 4.788 4.556 -0.004 0.000 0.233 387 H C -1.912 173.358 175.328 -0.096 0.000 1.473 387 H CA -2.286 53.747 56.048 -0.025 0.000 1.352 387 H CB 0.092 29.861 29.762 0.011 0.000 1.493 387 H HN 0.198 nan 8.280 nan 0.000 0.533 388 P HA -0.065 nan 4.420 nan 0.000 0.234 388 P C 0.547 177.737 177.300 -0.182 0.000 1.167 388 P CA 0.897 63.846 63.100 -0.252 0.000 0.763 388 P CB 0.629 32.187 31.700 -0.237 0.000 0.835 389 E N -0.892 119.253 120.200 -0.091 0.000 2.601 389 E HA 0.034 4.382 4.350 -0.004 0.000 0.219 389 E C 0.050 176.592 176.600 -0.097 0.000 0.964 389 E CA -0.246 56.103 56.400 -0.086 0.000 1.050 389 E CB -0.017 29.656 29.700 -0.045 0.000 1.068 389 E HN 0.121 nan 8.360 nan 0.000 0.496 390 D N 3.149 123.486 120.400 -0.104 0.000 2.479 390 D HA -0.038 4.600 4.640 -0.004 0.000 0.257 390 D C -1.631 174.567 176.300 -0.170 0.000 1.230 390 D CA -1.490 52.400 54.000 -0.184 0.000 0.912 390 D CB 1.161 41.747 40.800 -0.357 0.000 1.130 390 D HN -0.146 nan 8.370 nan 0.000 0.515 391 P HA -0.157 nan 4.420 nan 0.000 0.216 391 P C 1.181 178.403 177.300 -0.131 0.000 1.150 391 P CA 1.442 64.461 63.100 -0.135 0.000 0.843 391 P CB 0.181 31.800 31.700 -0.134 0.000 0.787 392 T N -1.779 112.687 114.554 -0.146 0.000 2.701 392 T HA -0.162 4.186 4.350 -0.004 0.000 0.263 392 T C 1.543 176.272 174.700 0.048 0.000 1.040 392 T CA 1.438 63.489 62.100 -0.082 0.000 1.147 392 T CB -1.095 67.713 68.868 -0.100 0.000 0.865 392 T HN 0.192 nan 8.240 nan 0.000 0.426 393 H N 1.160 120.190 119.070 -0.066 0.000 2.387 393 H HA 0.058 4.611 4.556 -0.004 0.000 0.299 393 H C 2.279 177.536 175.328 -0.118 0.000 1.099 393 H CA 0.789 56.796 56.048 -0.068 0.000 1.315 393 H CB -0.870 28.844 29.762 -0.080 0.000 1.380 393 H HN 0.261 nan 8.280 nan 0.000 0.513 394 L N 0.048 121.238 121.223 -0.055 0.000 2.017 394 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 394 L C 2.893 179.800 176.870 0.062 0.000 1.073 394 L CA 1.284 56.004 54.840 -0.199 0.000 0.745 394 L CB -0.326 41.626 42.059 -0.178 0.000 0.894 394 L HN 0.172 nan 8.230 nan 0.000 0.432 395 R N 0.450 120.996 120.500 0.078 0.000 2.080 395 R HA -0.199 4.138 4.340 -0.004 0.000 0.236 395 R C 1.740 178.194 176.300 0.256 0.000 1.137 395 R CA 2.233 58.438 56.100 0.175 0.000 0.943 395 R CB -0.470 29.782 30.300 -0.081 0.000 0.846 395 R HN 0.345 nan 8.270 nan 0.000 0.431 396 D N 0.324 120.834 120.400 0.184 0.000 2.144 396 D HA -0.089 4.549 4.640 -0.004 0.000 0.200 396 D C 1.751 178.182 176.300 0.219 0.000 0.978 396 D CA 1.456 55.586 54.000 0.216 0.000 0.833 396 D CB -0.254 40.657 40.800 0.186 0.000 0.961 396 D HN 0.380 nan 8.370 nan 0.000 0.470 397 A N 0.660 123.593 122.820 0.187 0.000 1.933 397 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 397 A C 2.117 179.889 177.584 0.313 0.000 1.175 397 A CA 1.607 53.793 52.037 0.247 0.000 0.628 397 A CB -0.463 18.587 19.000 0.083 0.000 0.814 397 A HN 0.154 nan 8.150 nan 0.000 0.444 398 M N -0.063 119.770 119.600 0.387 0.000 2.086 398 M HA -0.086 4.392 4.480 -0.004 0.000 0.261 398 M C 2.293 178.651 176.300 0.096 0.000 1.067 398 M CA 2.199 57.676 55.300 0.294 0.000 1.116 398 M CB -0.827 32.003 32.600 0.383 0.000 1.348 398 M HN 0.385 nan 8.290 nan 0.000 0.407 399 S N -0.170 115.613 115.700 0.139 0.000 2.359 399 S HA -0.175 4.292 4.470 -0.004 0.000 0.222 399 S C 2.084 176.747 174.600 0.104 0.000 1.038 399 S CA 2.046 60.322 58.200 0.125 0.000 1.051 399 S CB -0.837 62.513 63.200 0.251 0.000 0.944 399 S HN 0.664 nan 8.310 nan 0.000 0.433 400 A N 0.757 123.674 122.820 0.161 0.000 1.917 400 A HA -0.059 4.258 4.320 -0.004 0.000 0.219 400 A C 2.384 180.018 177.584 0.083 0.000 1.182 400 A CA 1.953 54.110 52.037 0.200 0.000 0.633 400 A CB -1.221 17.997 19.000 0.363 0.000 0.819 400 A HN 0.470 nan 8.150 nan 0.000 0.448 401 V N -0.471 119.342 119.914 -0.169 0.000 2.231 401 V HA -0.280 3.837 4.120 -0.004 0.000 0.248 401 V C 2.605 178.610 176.094 -0.148 0.000 1.054 401 V CA 2.263 64.340 62.300 -0.370 0.000 1.015 401 V CB -0.762 30.846 31.823 -0.359 0.000 0.638 401 V HN 0.399 nan 8.190 nan 0.000 0.444 402 V N 0.538 120.380 119.914 -0.119 0.000 2.343 402 V HA -0.190 3.928 4.120 -0.004 0.000 0.247 402 V C 2.562 178.519 176.094 -0.227 0.000 1.051 402 V CA 2.223 64.435 62.300 -0.146 0.000 1.036 402 V CB -1.341 30.426 31.823 -0.094 0.000 0.654 402 V HN 0.636 nan 8.190 nan 0.000 0.451 403 G N -0.493 108.229 108.800 -0.131 0.000 2.402 403 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.216 403 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.216 403 G C 1.212 175.997 174.900 -0.190 0.000 1.162 403 G CA 0.913 45.934 45.100 -0.132 0.000 0.777 403 G HN 0.505 nan 8.290 nan 0.000 0.539 404 D N -0.212 120.100 120.400 -0.146 0.000 2.117 404 D HA -0.082 4.556 4.640 -0.004 0.000 0.198 404 D C 2.089 177.985 176.300 -0.673 0.000 0.982 404 D CA 1.167 55.032 54.000 -0.224 0.000 0.828 404 D CB -0.433 40.434 40.800 0.113 0.000 0.967 404 D HN 0.409 nan 8.370 nan 0.000 0.464 405 H N 0.694 119.129 119.070 -1.058 0.000 2.389 405 H HA 0.040 4.593 4.556 -0.004 0.000 0.299 405 H C 1.388 176.262 175.328 -0.757 0.000 1.081 405 H CA 1.562 56.799 56.048 -1.352 0.000 1.345 405 H CB 0.110 29.178 29.762 -1.158 0.000 1.393 405 H HN 0.015 nan 8.280 nan 0.000 0.520 406 N N -0.985 117.251 118.700 -0.773 0.000 2.414 406 N HA 0.026 4.763 4.740 -0.004 0.000 0.177 406 N C 1.151 176.422 175.510 -0.398 0.000 1.062 406 N CA 0.980 53.556 53.050 -0.789 0.000 0.890 406 N CB 1.209 38.769 38.487 -1.544 0.000 1.070 406 N HN 0.255 nan 8.380 nan 0.000 0.454 407 V N -0.186 119.536 119.914 -0.320 0.000 3.161 407 V HA 0.049 4.166 4.120 -0.004 0.000 0.221 407 V C 2.182 178.209 176.094 -0.112 0.000 1.296 407 V CA 0.244 62.480 62.300 -0.107 0.000 1.306 407 V CB 0.018 31.852 31.823 0.018 0.000 1.171 407 V HN -0.171 nan 8.190 nan 0.000 0.513 408 V N 0.072 119.917 119.914 -0.115 0.000 2.255 408 V HA -0.322 3.795 4.120 -0.004 0.000 0.247 408 V C 2.495 178.523 176.094 -0.110 0.000 1.051 408 V CA 2.690 64.935 62.300 -0.091 0.000 1.018 408 V CB -0.864 30.933 31.823 -0.042 0.000 0.641 408 V HN 0.661 nan 8.190 nan 0.000 0.445 409 c N -0.387 118.127 118.600 -0.143 0.000 2.457 409 c HA 0.005 4.572 4.570 -0.004 0.000 0.278 409 c C 0.550 174.572 174.090 -0.114 0.000 1.309 409 c CA 0.928 57.204 56.329 -0.089 0.000 1.735 409 c CB -1.752 40.725 42.510 -0.055 0.000 1.992 409 c HN 0.466 nan 8.230 nan 0.000 0.493 410 P HA -0.053 nan 4.420 nan 0.000 0.217 410 P C 1.770 178.977 177.300 -0.155 0.000 1.150 410 P CA 1.230 64.217 63.100 -0.188 0.000 0.832 410 P CB -0.103 31.436 31.700 -0.269 0.000 0.787 411 V N 0.298 120.125 119.914 -0.145 0.000 2.270 411 V HA -0.251 3.867 4.120 -0.004 0.000 0.245 411 V C 2.456 178.443 176.094 -0.178 0.000 1.043 411 V CA 2.327 64.537 62.300 -0.150 0.000 1.014 411 V CB -1.682 30.055 31.823 -0.144 0.000 0.645 411 V HN 0.086 nan 8.190 nan 0.000 0.447 412 A N -0.323 122.401 122.820 -0.161 0.000 1.908 412 A HA -0.351 3.967 4.320 -0.004 0.000 0.218 412 A C 2.195 179.715 177.584 -0.106 0.000 1.181 412 A CA 2.455 54.396 52.037 -0.160 0.000 0.627 412 A CB -0.598 18.355 19.000 -0.078 0.000 0.818 412 A HN 0.649 nan 8.150 nan 0.000 0.445 413 Q N -0.655 119.101 119.800 -0.072 0.000 2.020 413 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 413 Q C 1.892 177.853 176.000 -0.065 0.000 0.982 413 Q CA 1.955 57.733 55.803 -0.042 0.000 0.838 413 Q CB -0.472 28.238 28.738 -0.047 0.000 0.899 413 Q HN 0.493 nan 8.270 nan 0.000 0.423 414 L N 0.507 121.664 121.223 -0.111 0.000 1.989 414 L HA -0.126 4.211 4.340 -0.004 0.000 0.211 414 L C 2.281 179.068 176.870 -0.139 0.000 1.071 414 L CA 2.456 57.219 54.840 -0.129 0.000 0.749 414 L CB -1.255 40.711 42.059 -0.154 0.000 0.890 414 L HN 0.346 nan 8.230 nan 0.000 0.431 415 A N -0.465 122.229 122.820 -0.210 0.000 1.873 415 A HA -0.175 4.142 4.320 -0.004 0.000 0.218 415 A C 2.351 179.875 177.584 -0.101 0.000 1.193 415 A CA 2.113 53.961 52.037 -0.315 0.000 0.629 415 A CB -1.778 16.767 19.000 -0.759 0.000 0.826 415 A HN 0.576 nan 8.150 nan 0.000 0.447 416 G N -0.659 108.138 108.800 -0.006 0.000 2.545 416 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.217 416 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.217 416 G C 1.671 176.650 174.900 0.131 0.000 1.218 416 G CA 1.026 46.244 45.100 0.197 0.000 0.787 416 G HN 0.412 nan 8.290 nan 0.000 0.571 417 R N 0.179 120.720 120.500 0.067 0.000 2.103 417 R HA -0.005 4.332 4.340 -0.004 0.000 0.242 417 R C 2.730 179.096 176.300 0.110 0.000 1.142 417 R CA 0.877 57.025 56.100 0.079 0.000 0.960 417 R CB -1.163 29.170 30.300 0.056 0.000 0.858 417 R HN 0.434 nan 8.270 nan 0.000 0.439 418 L N -0.039 121.207 121.223 0.039 0.000 1.994 418 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 418 L C 2.672 179.619 176.870 0.128 0.000 1.071 418 L CA 1.431 56.295 54.840 0.039 0.000 0.745 418 L CB -0.743 41.238 42.059 -0.130 0.000 0.892 418 L HN 0.167 nan 8.230 nan 0.000 0.431 419 A N 0.247 123.143 122.820 0.126 0.000 1.892 419 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 419 A C 2.356 180.012 177.584 0.121 0.000 1.188 419 A CA 1.882 54.008 52.037 0.148 0.000 0.631 419 A CB -0.845 18.305 19.000 0.250 0.000 0.822 419 A HN 0.427 nan 8.150 nan 0.000 0.447 420 A N -1.669 121.226 122.820 0.124 0.000 2.259 420 A HA -0.004 4.314 4.320 -0.004 0.000 0.212 420 A C 1.513 179.156 177.584 0.099 0.000 1.178 420 A CA 1.227 53.321 52.037 0.096 0.000 0.734 420 A CB -0.330 18.724 19.000 0.091 0.000 0.774 420 A HN 0.658 nan 8.150 nan 0.000 0.481 421 Q N -1.999 117.883 119.800 0.138 0.000 2.089 421 Q HA 0.346 4.684 4.340 -0.004 0.000 0.248 421 Q C 0.750 176.827 176.000 0.127 0.000 0.828 421 Q CA 0.253 56.137 55.803 0.134 0.000 1.102 421 Q CB 0.717 29.573 28.738 0.195 0.000 1.221 421 Q HN 0.776 nan 8.270 nan 0.000 0.455 422 G N 0.267 109.130 108.800 0.106 0.000 2.175 422 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.244 422 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.244 422 G C 0.300 175.266 174.900 0.110 0.000 0.982 422 G CA -0.020 45.132 45.100 0.087 0.000 0.641 422 G HN 0.514 nan 8.290 nan 0.000 0.527 423 A N 0.021 122.931 122.820 0.150 0.000 2.304 423 A HA 0.754 5.071 4.320 -0.004 0.000 0.271 423 A C 0.704 178.335 177.584 0.079 0.000 1.091 423 A CA -0.177 51.941 52.037 0.135 0.000 0.812 423 A CB 0.513 19.597 19.000 0.139 0.000 1.056 423 A HN 0.362 nan 8.150 nan 0.000 0.489 424 R N 1.731 122.273 120.500 0.069 0.000 2.278 424 R HA 0.441 4.779 4.340 -0.004 0.000 0.322 424 R C -1.385 174.907 176.300 -0.014 0.000 1.058 424 R CA -0.084 56.017 56.100 0.003 0.000 0.991 424 R CB 0.376 30.700 30.300 0.039 0.000 1.140 424 R HN 0.512 nan 8.270 nan 0.000 0.518 425 V N 5.218 125.090 119.914 -0.069 0.000 2.612 425 V HA 0.417 4.534 4.120 -0.004 0.000 0.301 425 V C -0.675 175.310 176.094 -0.181 0.000 1.046 425 V CA -0.593 61.687 62.300 -0.034 0.000 0.946 425 V CB 1.512 33.363 31.823 0.047 0.000 1.003 425 V HN 0.513 nan 8.190 nan 0.000 0.459 426 Y N 1.694 122.021 120.300 0.046 0.000 2.391 426 Y HA 0.745 5.292 4.550 -0.005 0.000 0.341 426 Y C 0.249 176.349 175.900 0.333 0.000 0.965 426 Y CA -0.485 57.695 58.100 0.133 0.000 1.067 426 Y CB 2.154 40.370 38.460 -0.406 0.000 1.199 426 Y HN 0.765 nan 8.280 nan 0.000 0.450 427 A N 3.172 126.438 122.820 0.744 0.000 2.380 427 A HA 0.895 5.212 4.320 -0.004 0.000 0.315 427 A C -1.810 176.099 177.584 0.542 0.000 1.101 427 A CA -0.671 51.647 52.037 0.467 0.000 0.771 427 A CB 1.175 20.270 19.000 0.159 0.000 1.287 427 A HN 0.765 nan 8.150 nan 0.000 0.436 428 Y N -0.865 119.616 120.300 0.301 0.000 2.655 428 Y HA 0.796 5.344 4.550 -0.004 0.000 0.336 428 Y C -1.226 174.813 175.900 0.233 0.000 1.154 428 Y CA -1.555 56.656 58.100 0.186 0.000 1.055 428 Y CB 1.355 39.880 38.460 0.109 0.000 1.295 428 Y HN 0.742 nan 8.280 nan 0.000 0.465 429 I N 2.551 123.375 120.570 0.422 0.000 2.499 429 I HA 0.449 4.617 4.170 -0.004 0.000 0.288 429 I C -1.953 174.457 176.117 0.490 0.000 1.048 429 I CA -0.965 60.547 61.300 0.354 0.000 1.062 429 I CB 1.209 39.372 38.000 0.272 0.000 1.238 429 I HN 0.728 nan 8.210 nan 0.000 0.426 430 F N 7.335 127.550 119.950 0.442 0.000 2.413 430 F HA 0.359 4.883 4.527 -0.005 0.000 0.359 430 F C 0.778 176.732 175.800 0.257 0.000 1.122 430 F CA 0.165 58.387 58.000 0.370 0.000 1.160 430 F CB 0.777 40.016 39.000 0.397 0.000 1.146 430 F HN 0.552 nan 8.300 nan 0.000 0.514 431 E N 2.764 122.883 120.200 -0.134 0.000 2.538 431 E HA -0.036 4.311 4.350 -0.004 0.000 0.207 431 E C -0.622 175.926 176.600 -0.086 0.000 1.002 431 E CA -0.123 56.256 56.400 -0.034 0.000 0.952 431 E CB 0.184 29.874 29.700 -0.016 0.000 1.031 431 E HN 0.437 nan 8.360 nan 0.000 0.476 432 H N 1.834 120.625 119.070 -0.465 0.000 2.652 432 H HA 0.184 4.737 4.556 -0.004 0.000 0.298 432 H C -0.451 174.889 175.328 0.021 0.000 1.076 432 H CA -0.572 55.277 56.048 -0.332 0.000 1.360 432 H CB 0.308 29.699 29.762 -0.618 0.000 1.421 432 H HN -0.130 nan 8.280 nan 0.000 0.464 433 R N 4.289 124.708 120.500 -0.135 0.000 2.216 433 R HA 0.476 4.814 4.340 -0.004 0.000 0.332 433 R C -0.492 175.639 176.300 -0.282 0.000 1.056 433 R CA -0.557 55.490 56.100 -0.089 0.000 0.901 433 R CB 0.229 30.552 30.300 0.038 0.000 1.039 433 R HN 0.775 nan 8.270 nan 0.000 0.456 434 A N 3.173 125.969 122.820 -0.040 0.000 2.531 434 A HA 0.008 4.325 4.320 -0.004 0.000 0.236 434 A C 1.268 178.954 177.584 0.169 0.000 1.062 434 A CA 0.448 52.619 52.037 0.224 0.000 0.760 434 A CB 0.324 19.646 19.000 0.537 0.000 0.995 434 A HN 1.010 nan 8.150 nan 0.000 0.501 435 S N 0.980 116.829 115.700 0.250 0.000 2.453 435 S HA -0.138 4.329 4.470 -0.004 0.000 0.231 435 S C 1.393 176.027 174.600 0.058 0.000 1.005 435 S CA 1.438 59.733 58.200 0.157 0.000 0.949 435 S CB -0.751 62.566 63.200 0.195 0.000 0.774 435 S HN 1.152 nan 8.310 nan 0.000 0.510 436 T N -0.320 114.244 114.554 0.018 0.000 3.129 436 T HA 0.295 4.643 4.350 -0.004 0.000 0.251 436 T C 0.651 175.306 174.700 -0.075 0.000 1.117 436 T CA -0.447 61.595 62.100 -0.098 0.000 1.034 436 T CB -0.386 68.322 68.868 -0.266 0.000 0.968 436 T HN 0.171 nan 8.240 nan 0.000 0.526 437 L N 4.384 125.599 121.223 -0.014 0.000 2.667 437 L HA 0.059 4.396 4.340 -0.004 0.000 0.278 437 L C 1.623 178.447 176.870 -0.077 0.000 1.217 437 L CA 1.122 55.933 54.840 -0.048 0.000 0.935 437 L CB 0.206 42.254 42.059 -0.018 0.000 1.193 437 L HN 0.530 nan 8.230 nan 0.000 0.493 438 T N -0.249 114.203 114.554 -0.170 0.000 3.081 438 T HA 0.003 4.350 4.350 -0.004 0.000 0.250 438 T C 0.396 175.077 174.700 -0.032 0.000 1.100 438 T CA -0.477 61.519 62.100 -0.173 0.000 1.038 438 T CB -0.079 68.539 68.868 -0.416 0.000 0.962 438 T HN 0.381 nan 8.240 nan 0.000 0.516 439 W N 3.555 124.863 121.300 0.013 0.000 2.150 439 W HA 0.374 5.032 4.660 -0.004 0.000 0.341 439 W C -2.011 174.431 176.519 -0.129 0.000 1.276 439 W CA -2.269 55.082 57.345 0.011 0.000 1.238 439 W CB 0.196 29.584 29.460 -0.121 0.000 1.128 439 W HN -0.038 nan 8.180 nan 0.000 0.581 440 P HA -0.128 nan 4.420 nan 0.000 0.266 440 P C 0.574 177.795 177.300 -0.132 0.000 1.195 440 P CA -0.015 63.026 63.100 -0.098 0.000 0.768 440 P CB 0.944 32.537 31.700 -0.178 0.000 0.838 441 L N 4.499 125.731 121.223 0.015 0.000 2.189 441 L HA -0.132 4.205 4.340 -0.004 0.000 0.214 441 L C 2.179 179.129 176.870 0.133 0.000 1.097 441 L CA 1.507 56.390 54.840 0.071 0.000 0.764 441 L CB -1.412 40.712 42.059 0.109 0.000 0.900 441 L HN 0.596 nan 8.230 nan 0.000 0.436 442 W N -1.663 119.713 121.300 0.128 0.000 2.465 442 W HA -0.152 4.506 4.660 -0.004 0.000 0.268 442 W C 1.643 178.256 176.519 0.156 0.000 1.242 442 W CA 0.565 57.991 57.345 0.135 0.000 1.248 442 W CB -1.082 28.462 29.460 0.139 0.000 1.118 442 W HN 0.196 nan 8.180 nan 0.000 0.587 443 M N 1.516 120.924 119.600 -0.320 0.000 2.686 443 M HA 0.107 4.584 4.480 -0.004 0.000 0.246 443 M C 1.803 178.096 176.300 -0.011 0.000 1.096 443 M CA 1.382 56.486 55.300 -0.327 0.000 1.076 443 M CB -0.848 31.402 32.600 -0.583 0.000 1.504 443 M HN 0.196 nan 8.290 nan 0.000 0.524 444 G N 0.843 109.684 108.800 0.067 0.000 2.622 444 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.307 444 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.307 444 G C -0.057 174.904 174.900 0.100 0.000 1.226 444 G CA -0.013 45.152 45.100 0.109 0.000 0.997 444 G HN 0.268 nan 8.290 nan 0.000 0.551 445 V N 3.445 123.451 119.914 0.153 0.000 2.240 445 V HA 0.423 4.540 4.120 -0.004 0.000 0.265 445 V C -1.825 174.422 176.094 0.255 0.000 1.073 445 V CA -0.840 61.591 62.300 0.219 0.000 0.857 445 V CB 0.916 32.911 31.823 0.287 0.000 1.114 445 V HN 0.505 nan 8.190 nan 0.000 0.469 446 P HA 0.051 nan 4.420 nan 0.000 0.269 446 P C -0.023 177.568 177.300 0.484 0.000 1.215 446 P CA -0.223 63.041 63.100 0.273 0.000 0.780 446 P CB 0.292 32.050 31.700 0.097 0.000 0.898 447 H N 1.543 120.770 119.070 0.261 0.000 3.192 447 H HA 0.187 4.741 4.556 -0.004 0.000 0.295 447 H C 1.610 177.100 175.328 0.270 0.000 0.943 447 H CA 2.286 58.465 56.048 0.218 0.000 1.416 447 H CB -0.780 29.018 29.762 0.059 0.000 1.434 447 H HN 0.751 nan 8.280 nan 0.000 0.565 448 G N 3.717 112.429 108.800 -0.147 0.000 2.175 448 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.244 448 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.244 448 G C 0.408 175.219 174.900 -0.148 0.000 0.982 448 G CA 0.338 45.327 45.100 -0.185 0.000 0.641 448 G HN 0.641 nan 8.290 nan 0.000 0.527 449 Y N 1.405 121.837 120.300 0.220 0.000 2.596 449 Y HA 0.312 4.859 4.550 -0.004 0.000 0.316 449 Y C 2.061 178.029 175.900 0.113 0.000 1.156 449 Y CA 0.713 58.959 58.100 0.244 0.000 1.300 449 Y CB 0.398 39.041 38.460 0.305 0.000 1.130 449 Y HN 0.515 nan 8.280 nan 0.000 0.518 450 E N -0.608 119.509 120.200 -0.137 0.000 2.434 450 E HA 0.002 4.349 4.350 -0.004 0.000 0.207 450 E C 1.570 178.033 176.600 -0.229 0.000 0.929 450 E CA 0.411 56.389 56.400 -0.704 0.000 1.001 450 E CB -0.486 28.455 29.700 -1.264 0.000 1.016 450 E HN 0.516 nan 8.360 nan 0.000 0.502 451 I N 3.025 123.566 120.570 -0.048 0.000 2.113 451 I HA -0.363 3.804 4.170 -0.004 0.000 0.242 451 I C 2.718 178.829 176.117 -0.011 0.000 1.064 451 I CA 2.450 63.779 61.300 0.049 0.000 1.320 451 I CB -0.603 37.484 38.000 0.146 0.000 1.028 451 I HN 0.229 nan 8.210 nan 0.000 0.406 452 E N 1.219 121.356 120.200 -0.105 0.000 2.085 452 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 452 E C 2.164 178.555 176.600 -0.348 0.000 0.994 452 E CA 1.631 57.875 56.400 -0.260 0.000 0.801 452 E CB -0.720 28.779 29.700 -0.335 0.000 0.743 452 E HN 0.444 nan 8.360 nan 0.000 0.453 453 F N 1.262 121.077 119.950 -0.225 0.000 2.146 453 F HA -0.119 4.405 4.527 -0.005 0.000 0.298 453 F C 2.393 177.952 175.800 -0.402 0.000 1.096 453 F CA 0.685 58.496 58.000 -0.315 0.000 1.275 453 F CB -0.227 38.627 39.000 -0.242 0.000 1.008 453 F HN -0.006 nan 8.300 nan 0.000 0.480 454 I N -0.638 119.778 120.570 -0.256 0.000 2.163 454 I HA -0.298 3.869 4.170 -0.004 0.000 0.243 454 I C 2.267 178.153 176.117 -0.386 0.000 1.085 454 I CA 1.638 62.639 61.300 -0.500 0.000 1.347 454 I CB -1.503 36.123 38.000 -0.623 0.000 1.044 454 I HN 0.067 nan 8.210 nan 0.000 0.408 455 F N 1.027 120.784 119.950 -0.323 0.000 2.546 455 F HA 0.055 4.580 4.527 -0.003 0.000 0.298 455 F C 1.960 177.577 175.800 -0.305 0.000 1.120 455 F CA 1.166 59.005 58.000 -0.268 0.000 1.456 455 F CB -0.429 38.401 39.000 -0.283 0.000 1.088 455 F HN 0.343 nan 8.300 nan 0.000 0.572 456 G N -0.527 108.093 108.800 -0.299 0.000 2.141 456 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.242 456 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.242 456 G C 0.945 175.278 174.900 -0.945 0.000 0.982 456 G CA 0.304 45.115 45.100 -0.481 0.000 0.662 456 G HN 0.257 nan 8.290 nan 0.000 0.527 457 L N 0.484 121.181 121.223 -0.876 0.000 2.187 457 L HA 0.045 4.383 4.340 -0.004 0.000 0.213 457 L C 0.179 176.625 176.870 -0.707 0.000 1.100 457 L CA 2.564 56.838 54.840 -0.942 0.000 0.765 457 L CB -0.977 40.791 42.059 -0.485 0.000 0.904 457 L HN 0.211 nan 8.230 nan 0.000 0.437 458 P HA -0.077 nan 4.420 nan 0.000 0.237 458 P C 1.514 178.598 177.300 -0.360 0.000 1.178 458 P CA 0.478 63.071 63.100 -0.845 0.000 0.766 458 P CB 0.140 30.996 31.700 -1.407 0.000 0.876 459 L N -0.709 120.265 121.223 -0.414 0.000 2.622 459 L HA 0.020 4.357 4.340 -0.004 0.000 0.233 459 L C 0.364 177.217 176.870 -0.028 0.000 1.156 459 L CA 1.105 55.826 54.840 -0.198 0.000 0.866 459 L CB -1.122 40.821 42.059 -0.194 0.000 0.980 459 L HN -0.120 nan 8.230 nan 0.000 0.448 460 D N -1.253 119.115 120.400 -0.053 0.000 2.443 460 D HA 0.201 4.838 4.640 -0.004 0.000 0.221 460 D C -1.686 174.670 176.300 0.094 0.000 1.097 460 D CA -2.254 51.825 54.000 0.132 0.000 0.865 460 D CB 1.453 42.381 40.800 0.214 0.000 1.034 460 D HN -0.087 nan 8.370 nan 0.000 0.511 461 P HA -0.174 nan 4.420 nan 0.000 0.217 461 P C 0.978 178.307 177.300 0.048 0.000 1.148 461 P CA 1.031 64.169 63.100 0.062 0.000 0.834 461 P CB 0.256 31.987 31.700 0.052 0.000 0.783 462 S N -1.209 114.521 115.700 0.048 0.000 2.447 462 S HA -0.042 4.426 4.470 -0.004 0.000 0.233 462 S C 0.865 175.463 174.600 -0.004 0.000 1.006 462 S CA 0.671 58.884 58.200 0.021 0.000 0.957 462 S CB -0.570 62.645 63.200 0.026 0.000 0.773 462 S HN 0.136 nan 8.310 nan 0.000 0.507 463 L N 2.684 123.916 121.223 0.015 0.000 2.282 463 L HA 0.327 4.664 4.340 -0.004 0.000 0.288 463 L C 0.290 177.102 176.870 -0.097 0.000 1.033 463 L CA -0.649 54.161 54.840 -0.051 0.000 0.807 463 L CB 0.612 42.684 42.059 0.020 0.000 1.209 463 L HN 0.089 nan 8.230 nan 0.000 0.423 464 N N 3.210 121.769 118.700 -0.235 0.000 2.440 464 N HA 0.085 4.822 4.740 -0.004 0.000 0.265 464 N C -1.306 173.949 175.510 -0.426 0.000 1.239 464 N CA 0.737 53.651 53.050 -0.227 0.000 0.909 464 N CB 0.263 38.627 38.487 -0.205 0.000 1.066 464 N HN 0.335 nan 8.380 nan 0.000 0.474 465 Y N -0.934 119.364 120.300 -0.003 0.000 2.871 465 Y HA 0.214 4.761 4.550 -0.004 0.000 0.331 465 Y C 0.260 176.194 175.900 0.057 0.000 1.378 465 Y CA -0.787 57.334 58.100 0.035 0.000 1.079 465 Y CB 0.890 39.359 38.460 0.016 0.000 1.441 465 Y HN 0.436 nan 8.280 nan 0.000 0.446 466 T N -3.339 111.405 114.554 0.316 0.000 2.952 466 T HA 0.347 4.695 4.350 -0.004 0.000 0.286 466 T C 0.590 175.384 174.700 0.157 0.000 1.024 466 T CA -0.145 62.069 62.100 0.190 0.000 1.029 466 T CB 1.534 70.505 68.868 0.171 0.000 1.094 466 T HN 0.582 nan 8.240 nan 0.000 0.515 467 T N 1.164 115.780 114.554 0.103 0.000 2.684 467 T HA -0.104 4.243 4.350 -0.004 0.000 0.267 467 T C 1.733 176.481 174.700 0.079 0.000 1.036 467 T CA 1.938 64.084 62.100 0.076 0.000 1.148 467 T CB -0.506 68.393 68.868 0.052 0.000 0.863 467 T HN 0.777 nan 8.240 nan 0.000 0.436 468 E N 1.194 121.436 120.200 0.071 0.000 2.065 468 E HA -0.178 4.169 4.350 -0.004 0.000 0.201 468 E C 2.209 178.878 176.600 0.114 0.000 1.016 468 E CA 1.437 57.865 56.400 0.047 0.000 0.818 468 E CB -0.260 29.434 29.700 -0.010 0.000 0.749 468 E HN 0.573 nan 8.360 nan 0.000 0.453 469 E N -0.047 120.269 120.200 0.194 0.000 2.118 469 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 469 E C 2.105 178.843 176.600 0.231 0.000 0.992 469 E CA 1.109 57.728 56.400 0.364 0.000 0.804 469 E CB -0.022 29.965 29.700 0.479 0.000 0.741 469 E HN 0.183 nan 8.360 nan 0.000 0.458 470 R N 0.113 120.667 120.500 0.090 0.000 2.090 470 R HA -0.050 4.287 4.340 -0.004 0.000 0.228 470 R C 2.325 178.641 176.300 0.027 0.000 1.110 470 R CA 0.755 56.852 56.100 -0.005 0.000 0.973 470 R CB -0.134 30.164 30.300 -0.003 0.000 0.869 470 R HN 0.177 nan 8.270 nan 0.000 0.440 471 I N 0.533 121.146 120.570 0.071 0.000 2.179 471 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 471 I C 2.297 178.482 176.117 0.114 0.000 1.088 471 I CA 1.246 62.586 61.300 0.066 0.000 1.357 471 I CB -0.827 37.210 38.000 0.062 0.000 1.051 471 I HN 0.068 nan 8.210 nan 0.000 0.409 472 F N 2.369 122.308 119.950 -0.019 0.000 2.069 472 F HA -0.244 4.281 4.527 -0.004 0.000 0.298 472 F C 2.555 178.370 175.800 0.024 0.000 1.113 472 F CA 1.355 59.344 58.000 -0.018 0.000 1.214 472 F CB -0.874 38.097 39.000 -0.048 0.000 0.978 472 F HN 0.060 nan 8.300 nan 0.000 0.474 473 A N 0.374 123.160 122.820 -0.056 0.000 1.869 473 A HA -0.334 3.984 4.320 -0.004 0.000 0.218 473 A C 2.173 179.630 177.584 -0.212 0.000 1.203 473 A CA 2.367 54.290 52.037 -0.191 0.000 0.638 473 A CB -1.254 17.637 19.000 -0.182 0.000 0.831 473 A HN 0.631 nan 8.150 nan 0.000 0.450 474 Q N -1.022 118.699 119.800 -0.133 0.000 2.096 474 Q HA -0.269 4.068 4.340 -0.004 0.000 0.208 474 Q C 2.404 178.306 176.000 -0.163 0.000 0.993 474 Q CA 1.959 57.691 55.803 -0.119 0.000 0.862 474 Q CB -0.278 28.419 28.738 -0.068 0.000 0.915 474 Q HN 0.641 nan 8.270 nan 0.000 0.416 475 R N 0.256 120.651 120.500 -0.174 0.000 2.094 475 R HA -0.176 4.162 4.340 -0.004 0.000 0.239 475 R C 2.382 178.412 176.300 -0.450 0.000 1.137 475 R CA 1.483 57.392 56.100 -0.318 0.000 0.943 475 R CB -0.447 29.751 30.300 -0.170 0.000 0.850 475 R HN 0.241 nan 8.270 nan 0.000 0.433 476 L N 0.158 121.214 121.223 -0.279 0.000 1.994 476 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 476 L C 2.633 179.410 176.870 -0.154 0.000 1.071 476 L CA 1.524 56.253 54.840 -0.185 0.000 0.745 476 L CB -0.400 41.394 42.059 -0.442 0.000 0.892 476 L HN 0.243 nan 8.230 nan 0.000 0.431 477 M N -0.753 118.713 119.600 -0.223 0.000 2.108 477 M HA -0.256 4.221 4.480 -0.004 0.000 0.257 477 M C 2.310 178.593 176.300 -0.029 0.000 1.071 477 M CA 1.632 56.840 55.300 -0.153 0.000 1.093 477 M CB -0.561 31.949 32.600 -0.149 0.000 1.345 477 M HN 0.142 nan 8.290 nan 0.000 0.403 478 K N 0.185 120.541 120.400 -0.073 0.000 1.985 478 K HA -0.124 4.193 4.320 -0.004 0.000 0.210 478 K C 1.841 178.498 176.600 0.095 0.000 1.047 478 K CA 1.840 58.098 56.287 -0.048 0.000 0.932 478 K CB -0.915 31.486 32.500 -0.165 0.000 0.716 478 K HN 0.476 nan 8.250 nan 0.000 0.439 479 Y N -0.306 120.133 120.300 0.231 0.000 2.081 479 Y HA -0.278 4.269 4.550 -0.005 0.000 0.280 479 Y C 2.651 178.722 175.900 0.286 0.000 1.163 479 Y CA 0.934 59.207 58.100 0.289 0.000 1.135 479 Y CB -0.396 38.383 38.460 0.532 0.000 0.970 479 Y HN 0.227 nan 8.280 nan 0.000 0.498 480 W N 0.881 122.272 121.300 0.152 0.000 2.317 480 W HA -0.267 4.391 4.660 -0.004 0.000 0.318 480 W C 2.654 179.184 176.519 0.019 0.000 1.227 480 W CA 2.101 59.476 57.345 0.049 0.000 1.269 480 W CB -0.657 28.761 29.460 -0.070 0.000 1.155 480 W HN 0.238 nan 8.180 nan 0.000 0.484 481 T N -1.807 112.871 114.554 0.206 0.000 2.867 481 T HA -0.162 4.186 4.350 -0.004 0.000 0.268 481 T C 1.380 176.102 174.700 0.037 0.000 1.057 481 T CA 1.283 63.423 62.100 0.068 0.000 1.136 481 T CB -0.638 68.249 68.868 0.031 0.000 0.874 481 T HN 0.028 nan 8.240 nan 0.000 0.466 482 N N 0.894 119.634 118.700 0.067 0.000 2.142 482 N HA 0.013 4.750 4.740 -0.004 0.000 0.186 482 N C 1.496 176.978 175.510 -0.046 0.000 1.023 482 N CA 0.976 54.036 53.050 0.017 0.000 0.852 482 N CB -0.581 37.936 38.487 0.051 0.000 0.998 482 N HN 0.455 nan 8.380 nan 0.000 0.424 483 F N 2.186 122.053 119.950 -0.138 0.000 2.134 483 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 483 F C 2.250 177.960 175.800 -0.150 0.000 1.097 483 F CA 1.217 59.076 58.000 -0.235 0.000 1.264 483 F CB -0.451 38.319 39.000 -0.384 0.000 1.001 483 F HN 0.019 nan 8.300 nan 0.000 0.479 484 A N 1.688 124.422 122.820 -0.143 0.000 1.873 484 A HA -0.262 4.056 4.320 -0.004 0.000 0.218 484 A C 2.324 179.784 177.584 -0.206 0.000 1.193 484 A CA 2.404 54.345 52.037 -0.160 0.000 0.629 484 A CB -0.868 18.099 19.000 -0.054 0.000 0.826 484 A HN 0.616 nan 8.150 nan 0.000 0.447 485 R N -1.236 119.175 120.500 -0.148 0.000 2.246 485 R HA 0.030 4.368 4.340 -0.004 0.000 0.199 485 R C 1.675 177.884 176.300 -0.151 0.000 0.984 485 R CA 1.599 57.626 56.100 -0.122 0.000 1.015 485 R CB -0.526 29.736 30.300 -0.064 0.000 0.930 485 R HN 0.569 nan 8.270 nan 0.000 0.475 486 T N -4.346 110.088 114.554 -0.200 0.000 2.987 486 T HA 0.313 4.661 4.350 -0.004 0.000 0.248 486 T C 1.429 175.982 174.700 -0.245 0.000 0.997 486 T CA 0.593 62.589 62.100 -0.174 0.000 1.013 486 T CB 0.868 69.669 68.868 -0.112 0.000 1.077 486 T HN 0.371 nan 8.240 nan 0.000 0.483 487 G N 1.092 109.618 108.800 -0.455 0.000 2.195 487 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.224 487 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.224 487 G C -0.340 174.407 174.900 -0.254 0.000 0.990 487 G CA 0.159 44.901 45.100 -0.597 0.000 0.639 487 G HN 0.798 nan 8.290 nan 0.000 0.514 488 D N 0.259 120.536 120.400 -0.205 0.000 2.502 488 D HA 0.545 5.183 4.640 -0.004 0.000 0.249 488 D C -2.116 174.031 176.300 -0.255 0.000 1.092 488 D CA -1.858 52.007 54.000 -0.226 0.000 0.839 488 D CB 2.304 43.065 40.800 -0.066 0.000 1.264 488 D HN -0.017 nan 8.370 nan 0.000 0.511 489 P HA 0.072 nan 4.420 nan 0.000 0.242 489 P C 0.552 177.894 177.300 0.070 0.000 1.197 489 P CA 0.308 63.259 63.100 -0.249 0.000 0.765 489 P CB 0.431 31.675 31.700 -0.760 0.000 0.936 490 N N 0.072 118.786 118.700 0.023 0.000 2.297 490 N HA 0.028 4.766 4.740 -0.004 0.000 0.204 490 N C 0.022 175.604 175.510 0.120 0.000 1.036 490 N CA 1.073 54.204 53.050 0.134 0.000 0.991 490 N CB -0.379 38.172 38.487 0.106 0.000 1.198 490 N HN 0.036 nan 8.380 nan 0.000 0.515 491 D N -0.806 119.639 120.400 0.074 0.000 2.414 491 D HA 0.119 4.756 4.640 -0.004 0.000 0.187 491 D C -2.532 173.792 176.300 0.039 0.000 1.255 491 D CA -0.754 53.281 54.000 0.058 0.000 0.825 491 D CB 1.151 41.993 40.800 0.070 0.000 1.912 491 D HN 0.029 nan 8.370 nan 0.000 0.530 492 P HA 0.173 nan 4.420 nan 0.000 0.263 492 P C 0.405 177.718 177.300 0.020 0.000 1.386 492 P CA 0.792 63.903 63.100 0.018 0.000 0.797 492 P CB 0.189 31.894 31.700 0.008 0.000 1.381 493 R N -0.534 119.982 120.500 0.027 0.000 3.912 493 R HA 0.069 4.406 4.340 -0.004 0.000 0.091 493 R C -0.723 175.597 176.300 0.032 0.000 0.508 493 R CA 0.120 56.236 56.100 0.026 0.000 0.423 493 R CB -1.575 28.737 30.300 0.021 0.000 0.532 493 R HN 0.084 nan 8.270 nan 0.000 0.334 494 D N 2.506 122.925 120.400 0.032 0.000 2.899 494 D HA 0.092 4.729 4.640 -0.004 0.000 0.254 494 D C 0.007 176.335 176.300 0.046 0.000 1.320 494 D CA 1.006 55.028 54.000 0.036 0.000 0.929 494 D CB 0.408 41.228 40.800 0.035 0.000 1.148 494 D HN 0.507 nan 8.370 nan 0.000 0.571 495 S N 2.218 117.945 115.700 0.044 0.000 3.007 495 S HA 0.134 4.601 4.470 -0.004 0.000 0.312 495 S C 0.588 175.225 174.600 0.061 0.000 1.068 495 S CA -0.465 57.767 58.200 0.052 0.000 1.597 495 S CB -0.789 62.438 63.200 0.045 0.000 1.495 495 S HN 0.479 nan 8.310 nan 0.000 0.612 496 K N 3.244 123.690 120.400 0.077 0.000 2.405 496 K HA 0.111 4.429 4.320 -0.004 0.000 0.276 496 K C 1.299 177.953 176.600 0.090 0.000 1.099 496 K CA 0.656 56.998 56.287 0.091 0.000 1.120 496 K CB -0.563 32.014 32.500 0.127 0.000 0.877 496 K HN 0.727 nan 8.250 nan 0.000 0.472 497 S N 2.372 118.117 115.700 0.074 0.000 2.420 497 S HA -0.063 4.405 4.470 -0.004 0.000 0.237 497 S C -1.091 173.555 174.600 0.076 0.000 1.023 497 S CA 1.433 59.672 58.200 0.066 0.000 0.991 497 S CB -0.371 62.860 63.200 0.052 0.000 0.792 497 S HN 0.894 nan 8.310 nan 0.000 0.488 498 P HA 0.427 nan 4.420 nan 0.000 0.258 498 P C -1.007 176.381 177.300 0.146 0.000 1.589 498 P CA -0.402 62.760 63.100 0.103 0.000 1.149 498 P CB 0.857 32.615 31.700 0.097 0.000 1.369 499 Q N 1.319 121.205 119.800 0.143 0.000 2.299 499 Q HA 0.207 4.544 4.340 -0.004 0.000 0.246 499 Q C -0.650 175.506 176.000 0.260 0.000 0.935 499 Q CA 0.112 56.032 55.803 0.196 0.000 0.887 499 Q CB 1.545 30.384 28.738 0.168 0.000 1.223 499 Q HN 0.542 nan 8.270 nan 0.000 0.439 500 W N 6.156 127.509 121.300 0.088 0.000 2.288 500 W HA 0.335 4.993 4.660 -0.002 0.000 0.325 500 W C -2.521 174.141 176.519 0.239 0.000 1.019 500 W CA -2.681 54.726 57.345 0.103 0.000 1.403 500 W CB 0.545 30.002 29.460 -0.006 0.000 1.226 500 W HN 0.376 nan 8.180 nan 0.000 0.391 501 P HA 0.211 nan 4.420 nan 0.000 0.278 501 P C -2.535 174.984 177.300 0.364 0.000 1.238 501 P CA -1.396 61.936 63.100 0.387 0.000 0.794 501 P CB 1.215 33.046 31.700 0.219 0.000 0.955 502 P HA 0.008 nan 4.420 nan 0.000 0.271 502 P C -0.515 176.769 177.300 -0.027 0.000 1.216 502 P CA 0.022 62.898 63.100 -0.374 0.000 0.771 502 P CB 0.227 31.594 31.700 -0.555 0.000 0.864 503 Y N 3.749 124.016 120.300 -0.056 0.000 2.526 503 Y HA 0.249 4.796 4.550 -0.005 0.000 0.330 503 Y C 0.230 176.130 175.900 -0.000 0.000 1.156 503 Y CA 0.673 58.802 58.100 0.047 0.000 1.419 503 Y CB 0.254 38.774 38.460 0.100 0.000 1.250 503 Y HN 0.434 nan 8.280 nan 0.000 0.540 504 T N 0.629 114.882 114.554 -0.500 0.000 2.906 504 T HA 0.240 4.588 4.350 -0.004 0.000 0.295 504 T C 0.900 175.305 174.700 -0.491 0.000 1.061 504 T CA -0.249 61.654 62.100 -0.328 0.000 1.000 504 T CB 1.284 70.057 68.868 -0.159 0.000 1.103 504 T HN 0.672 nan 8.240 nan 0.000 0.486 505 T N -0.590 113.844 114.554 -0.199 0.000 2.929 505 T HA -0.038 4.310 4.350 -0.004 0.000 0.271 505 T C 2.112 176.744 174.700 -0.113 0.000 1.085 505 T CA 0.976 63.009 62.100 -0.112 0.000 1.125 505 T CB -0.655 68.216 68.868 0.005 0.000 0.874 505 T HN 0.845 nan 8.240 nan 0.000 0.494 506 A N 1.662 124.414 122.820 -0.112 0.000 1.843 506 A HA 0.582 4.899 4.320 -0.004 0.000 0.213 506 A C 2.681 180.214 177.584 -0.085 0.000 1.202 506 A CA 1.326 53.319 52.037 -0.073 0.000 0.607 506 A CB -1.140 17.829 19.000 -0.051 0.000 0.847 506 A HN 0.704 nan 8.150 nan 0.000 0.445 507 A N -2.217 120.529 122.820 -0.122 0.000 2.115 507 A HA 0.265 4.582 4.320 -0.004 0.000 0.211 507 A C 0.999 178.509 177.584 -0.123 0.000 1.169 507 A CA 0.887 52.868 52.037 -0.094 0.000 0.787 507 A CB -0.248 18.713 19.000 -0.065 0.000 0.858 507 A HN 0.537 nan 8.150 nan 0.000 0.474 508 Q N -0.196 119.406 119.800 -0.330 0.000 2.457 508 Q HA -0.227 4.110 4.340 -0.004 0.000 0.283 508 Q C -0.647 175.372 176.000 0.032 0.000 1.234 508 Q CA 0.727 56.263 55.803 -0.446 0.000 0.877 508 Q CB -1.705 26.987 28.738 -0.076 0.000 1.250 508 Q HN 0.850 nan 8.270 nan 0.000 0.481 509 Q N 0.075 119.886 119.800 0.019 0.000 2.394 509 Q HA 0.463 4.800 4.340 -0.004 0.000 0.248 509 Q C -0.218 176.031 176.000 0.415 0.000 0.992 509 Q CA 0.263 56.161 55.803 0.158 0.000 0.888 509 Q CB 0.512 29.294 28.738 0.074 0.000 1.257 509 Q HN 0.353 nan 8.270 nan 0.000 0.462 510 Y N -2.917 117.493 120.300 0.183 0.000 2.725 510 Y HA 0.716 5.264 4.550 -0.005 0.000 0.333 510 Y C -1.596 174.296 175.900 -0.013 0.000 1.242 510 Y CA -1.308 56.897 58.100 0.175 0.000 1.059 510 Y CB 0.575 39.145 38.460 0.182 0.000 1.306 510 Y HN 0.302 nan 8.280 nan 0.000 0.454 511 V N 1.194 121.004 119.914 -0.173 0.000 3.074 511 V HA 0.712 4.830 4.120 -0.004 0.000 0.314 511 V C -0.601 175.391 176.094 -0.170 0.000 1.117 511 V CA -0.608 61.454 62.300 -0.397 0.000 1.014 511 V CB 2.062 33.406 31.823 -0.798 0.000 1.057 511 V HN 0.971 nan 8.190 nan 0.000 0.438 512 S N 2.353 117.953 115.700 -0.168 0.000 2.438 512 S HA 0.681 5.149 4.470 -0.004 0.000 0.316 512 S C -0.819 173.741 174.600 -0.066 0.000 1.084 512 S CA -0.595 57.582 58.200 -0.039 0.000 1.107 512 S CB 0.328 63.504 63.200 -0.040 0.000 0.981 512 S HN 0.538 nan 8.310 nan 0.000 0.466 513 L N 4.639 125.868 121.223 0.010 0.000 2.261 513 L HA 0.508 4.845 4.340 -0.004 0.000 0.289 513 L C -0.080 176.696 176.870 -0.157 0.000 1.059 513 L CA -0.369 54.502 54.840 0.053 0.000 0.816 513 L CB -0.388 41.804 42.059 0.222 0.000 1.191 513 L HN 0.905 nan 8.230 nan 0.000 0.431 514 N N 1.849 120.365 118.700 -0.308 0.000 3.106 514 N HA 0.323 5.060 4.740 -0.004 0.000 0.253 514 N C 0.262 175.142 175.510 -1.051 0.000 1.506 514 N CA -1.006 51.582 53.050 -0.771 0.000 0.876 514 N CB 0.697 38.923 38.487 -0.435 0.000 1.452 514 N HN 0.195 nan 8.380 nan 0.000 0.542 515 L N -1.109 119.427 121.223 -1.144 0.000 2.079 515 L HA -0.050 4.287 4.340 -0.004 0.000 0.210 515 L C 0.844 177.471 176.870 -0.404 0.000 1.081 515 L CA 1.163 55.499 54.840 -0.839 0.000 0.752 515 L CB -0.501 41.161 42.059 -0.661 0.000 0.896 515 L HN 0.468 nan 8.230 nan 0.000 0.433 516 K N 0.237 120.453 120.400 -0.307 0.000 2.230 516 K HA 0.184 4.501 4.320 -0.004 0.000 0.253 516 K C -2.002 174.531 176.600 -0.112 0.000 1.008 516 K CA -1.504 54.683 56.287 -0.167 0.000 0.910 516 K CB -0.242 32.178 32.500 -0.133 0.000 0.994 516 K HN -0.143 nan 8.250 nan 0.000 0.495 517 P HA 0.057 nan 4.420 nan 0.000 0.271 517 P C -0.048 177.249 177.300 -0.005 0.000 1.233 517 P CA -0.208 62.892 63.100 0.000 0.000 0.789 517 P CB 0.396 32.102 31.700 0.009 0.000 0.951 518 L N 1.147 122.393 121.223 0.037 0.000 2.543 518 L HA -0.005 4.333 4.340 -0.004 0.000 0.285 518 L C 1.004 177.846 176.870 -0.046 0.000 1.236 518 L CA 0.954 55.786 54.840 -0.013 0.000 0.871 518 L CB -0.175 41.888 42.059 0.008 0.000 1.121 518 L HN 0.500 nan 8.230 nan 0.000 0.501 519 E N 2.312 122.454 120.200 -0.097 0.000 2.256 519 E HA 0.393 4.740 4.350 -0.004 0.000 0.268 519 E C -1.583 174.919 176.600 -0.163 0.000 0.877 519 E CA -0.713 55.626 56.400 -0.101 0.000 0.757 519 E CB 2.218 31.862 29.700 -0.093 0.000 1.183 519 E HN 0.288 nan 8.360 nan 0.000 0.418 520 V N 5.083 124.912 119.914 -0.141 0.000 2.432 520 V HA 0.437 4.554 4.120 -0.004 0.000 0.275 520 V C 0.226 176.172 176.094 -0.248 0.000 1.043 520 V CA -0.262 61.925 62.300 -0.189 0.000 0.925 520 V CB 1.042 32.813 31.823 -0.087 0.000 0.985 520 V HN 0.660 nan 8.190 nan 0.000 0.466 521 R N 3.970 124.183 120.500 -0.479 0.000 2.892 521 R HA 0.758 5.095 4.340 -0.004 0.000 0.265 521 R C -0.803 175.278 176.300 -0.363 0.000 1.025 521 R CA -1.057 54.746 56.100 -0.495 0.000 0.982 521 R CB 2.382 32.240 30.300 -0.736 0.000 1.185 521 R HN 0.554 nan 8.270 nan 0.000 0.484 522 R N -0.188 120.295 120.500 -0.030 0.000 2.599 522 R HA 0.457 4.794 4.340 -0.004 0.000 0.295 522 R C -0.811 175.688 176.300 0.332 0.000 0.963 522 R CA -0.305 55.889 56.100 0.156 0.000 0.883 522 R CB 2.221 32.562 30.300 0.069 0.000 1.171 522 R HN 0.900 nan 8.270 nan 0.000 0.450 523 G N 2.862 111.883 108.800 0.368 0.000 3.445 523 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.634 523 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.634 523 G C -0.546 174.488 174.900 0.223 0.000 0.909 523 G CA -0.826 44.441 45.100 0.279 0.000 0.740 523 G HN 0.499 nan 8.290 nan 0.000 0.441 524 L N 3.081 124.334 121.223 0.051 0.000 2.433 524 L HA 0.326 4.663 4.340 -0.004 0.000 0.284 524 L C 1.736 178.591 176.870 -0.024 0.000 1.120 524 L CA -0.264 54.452 54.840 -0.206 0.000 0.879 524 L CB 0.467 42.378 42.059 -0.246 0.000 1.232 524 L HN 0.821 nan 8.230 nan 0.000 0.454 525 R N 2.759 123.271 120.500 0.020 0.000 3.358 525 R HA -0.334 4.004 4.340 -0.004 0.000 0.248 525 R C 1.538 177.911 176.300 0.122 0.000 0.981 525 R CA 0.404 56.559 56.100 0.091 0.000 0.662 525 R CB -0.730 29.633 30.300 0.105 0.000 1.037 525 R HN 0.872 nan 8.270 nan 0.000 0.460 526 A N 0.262 123.151 122.820 0.115 0.000 1.896 526 A HA -0.326 3.992 4.320 -0.004 0.000 0.220 526 A C 1.844 179.505 177.584 0.129 0.000 1.206 526 A CA 1.780 53.891 52.037 0.122 0.000 0.647 526 A CB -0.319 18.750 19.000 0.115 0.000 0.828 526 A HN 0.581 nan 8.150 nan 0.000 0.455 527 Q N -1.011 118.863 119.800 0.123 0.000 2.079 527 Q HA -0.108 4.229 4.340 -0.004 0.000 0.200 527 Q C 2.268 178.380 176.000 0.186 0.000 0.974 527 Q CA 2.008 57.890 55.803 0.132 0.000 0.840 527 Q CB -1.184 27.615 28.738 0.102 0.000 0.898 527 Q HN 0.703 nan 8.270 nan 0.000 0.430 528 T N 0.451 115.132 114.554 0.212 0.000 2.821 528 T HA -0.110 4.237 4.350 -0.004 0.000 0.267 528 T C 1.956 176.861 174.700 0.342 0.000 1.046 528 T CA 1.112 63.361 62.100 0.248 0.000 1.139 528 T CB -0.233 68.825 68.868 0.317 0.000 0.871 528 T HN 0.321 nan 8.240 nan 0.000 0.454 529 c N 1.505 120.290 118.600 0.309 0.000 2.481 529 c HA 0.322 4.889 4.570 -0.004 0.000 0.275 529 c C 3.038 177.278 174.090 0.251 0.000 1.419 529 c CA -0.106 56.419 56.329 0.328 0.000 1.773 529 c CB -1.405 41.224 42.510 0.198 0.000 1.862 529 c HN 0.631 nan 8.230 nan 0.000 0.530 530 A N 0.140 123.078 122.820 0.197 0.000 1.930 530 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 530 A C 1.825 179.498 177.584 0.148 0.000 1.175 530 A CA 1.257 53.384 52.037 0.151 0.000 0.627 530 A CB -0.714 18.363 19.000 0.128 0.000 0.815 530 A HN 0.523 nan 8.150 nan 0.000 0.443 531 F N -0.648 119.292 119.950 -0.018 0.000 2.069 531 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 531 F C 1.989 177.720 175.800 -0.115 0.000 1.113 531 F CA 1.810 59.722 58.000 -0.146 0.000 1.214 531 F CB -0.612 38.045 39.000 -0.573 0.000 0.978 531 F HN 0.387 nan 8.300 nan 0.000 0.474 532 W N 0.729 121.986 121.300 -0.071 0.000 2.379 532 W HA -0.173 4.485 4.660 -0.004 0.000 0.307 532 W C 2.275 178.721 176.519 -0.122 0.000 1.200 532 W CA 1.147 58.416 57.345 -0.126 0.000 1.297 532 W CB -0.509 28.997 29.460 0.076 0.000 1.140 532 W HN -0.020 nan 8.180 nan 0.000 0.507 533 N N -0.654 118.158 118.700 0.187 0.000 2.415 533 N HA 0.028 4.765 4.740 -0.004 0.000 0.176 533 N C 1.585 177.118 175.510 0.039 0.000 1.042 533 N CA 0.825 53.929 53.050 0.091 0.000 0.902 533 N CB -0.187 38.352 38.487 0.088 0.000 0.986 533 N HN 0.249 nan 8.380 nan 0.000 0.447 534 R N -1.192 119.335 120.500 0.044 0.000 2.191 534 R HA 0.184 4.521 4.340 -0.004 0.000 0.196 534 R C 1.290 177.624 176.300 0.057 0.000 0.991 534 R CA 0.061 56.191 56.100 0.050 0.000 1.075 534 R CB 0.017 30.366 30.300 0.081 0.000 1.040 534 R HN 0.076 nan 8.270 nan 0.000 0.526 535 F N 1.577 121.433 119.950 -0.156 0.000 2.222 535 F HA 0.122 4.647 4.527 -0.004 0.000 0.285 535 F C 1.949 177.590 175.800 -0.265 0.000 1.068 535 F CA 0.751 58.630 58.000 -0.201 0.000 1.265 535 F CB -0.483 38.390 39.000 -0.212 0.000 1.087 535 F HN -0.192 nan 8.300 nan 0.000 0.511 536 L N 1.484 122.255 121.223 -0.753 0.000 2.089 536 L HA -0.204 4.134 4.340 -0.004 0.000 0.213 536 L C -0.528 176.062 176.870 -0.467 0.000 1.079 536 L CA 1.735 56.133 54.840 -0.736 0.000 0.758 536 L CB -2.182 39.514 42.059 -0.606 0.000 0.891 536 L HN 0.185 nan 8.230 nan 0.000 0.433 537 P HA -0.153 nan 4.420 nan 0.000 0.226 537 P C 1.085 178.260 177.300 -0.208 0.000 1.153 537 P CA 1.311 64.295 63.100 -0.193 0.000 0.777 537 P CB 0.003 31.637 31.700 -0.111 0.000 0.794 538 K N -0.638 119.587 120.400 -0.292 0.000 2.243 538 K HA 0.027 4.345 4.320 -0.004 0.000 0.201 538 K C 1.690 178.124 176.600 -0.278 0.000 1.051 538 K CA 0.356 56.503 56.287 -0.232 0.000 0.970 538 K CB -0.291 32.101 32.500 -0.180 0.000 0.755 538 K HN 0.064 nan 8.250 nan 0.000 0.465 539 L N 0.756 121.710 121.223 -0.448 0.000 2.612 539 L HA 0.147 4.484 4.340 -0.004 0.000 0.230 539 L C 0.177 176.912 176.870 -0.226 0.000 1.140 539 L CA 0.955 55.572 54.840 -0.372 0.000 0.896 539 L CB 0.241 41.957 42.059 -0.573 0.000 1.065 539 L HN 0.006 nan 8.230 nan 0.000 0.447 540 L N -0.280 120.829 121.223 -0.190 0.000 3.186 540 L HA 0.374 4.712 4.340 -0.004 0.000 0.317 540 L C -0.163 176.651 176.870 -0.093 0.000 1.296 540 L CA -0.026 54.739 54.840 -0.125 0.000 0.870 540 L CB 0.064 42.053 42.059 -0.118 0.000 1.302 540 L HN 0.300 nan 8.230 nan 0.000 0.590 541 S N 0.000 115.647 115.700 -0.088 0.000 2.498 541 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 541 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 541 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 541 S HN 0.000 nan 8.310 nan 0.000 0.517