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 2g3n_1_E DATA FIRST_RESID 3 DATA SEQUENCE ILKIYENKGV YKVVIGEPFP PIEFPLEQKI SSNKSLSELG LTIVQQGNKV DATA SEQUENCE IVEKSLDLKE HIIGLGEKAF ELDRKRKRYV MYNVDAGAYK KYQDPLYVSI DATA SEQUENCE PLFISVKDGV ATGYFFNSAS KVIFDVGLEE YDKVIVTIPE DSVEFYVIEG DATA SEQUENCE PRIEDVLEKY TELTGKPFLP PMWAFGYMIS RYSYYPQDKV VELVDIMQKE DATA SEQUENCE GFRVAGVFLD IHYMDSYKLF TWHPYRFPEP KKLIDELHKR NVKLITIVDH DATA SEQUENCE GIRVDQNYSP FLSGMGKFCE IESGELFVGK MWPGTTVYPD FFREDTREWW DATA SEQUENCE AGLISEWLSQ GVDGIWLDMN EPTDFSRAIE IRDVLSSLPV QFRDDRLVTT DATA SEQUENCE FPDNVVHYLR GKRVKHEKVR NAYPLYEAMA TFKGFRTSHR NEIFILSRAG DATA SEQUENCE YAGIQRYAFI WTGDNTPSWD DLKLQLQLVL GLSISGVPFV GCDIGGFQGR DATA SEQUENCE NFAEIDNSMD LLVKYYALAL FFPFYRSHKA TDGIDTEPVF LPDYYKEKVK DATA SEQUENCE EIVELRYKFL PYIYSLALEA SEKGHPVIRP LFYEFQDDDD MYRIEDEYMV DATA SEQUENCE GKYLLYAPIV SKEESRLVTL PRGKWYNYWN GEIINGKSVV KSTHELPIYL DATA SEQUENCE REGSIIPLEG DELIVYGETS FKRYDNAEIT SSSNEIKFSR EIYVSKLTIT DATA SEQUENCE SEKPVSKIIV DDSKEIQVEK TMQNTYVAKI NQKIRGKINL E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.116 176.117 -0.002 0.000 1.063 3 I CA 0.000 61.301 61.300 0.001 0.000 1.566 3 I CB 0.000 38.005 38.000 0.008 0.000 1.214 4 L N 5.445 126.656 121.223 -0.021 0.000 2.445 4 L HA 0.717 5.063 4.340 0.010 0.000 0.262 4 L C -1.564 175.254 176.870 -0.087 0.000 0.974 4 L CA -0.359 54.457 54.840 -0.040 0.000 0.822 4 L CB 2.382 44.424 42.059 -0.029 0.000 1.339 4 L HN 0.629 nan 8.230 nan 0.000 0.409 5 K N 4.863 125.179 120.400 -0.141 0.000 2.543 5 K HA 0.569 4.896 4.320 0.010 0.000 0.255 5 K C -1.640 174.742 176.600 -0.363 0.000 0.934 5 K CA -0.365 55.770 56.287 -0.253 0.000 0.810 5 K CB 2.182 34.529 32.500 -0.256 0.000 1.315 5 K HN 0.642 nan 8.250 nan 0.000 0.433 6 I N 3.745 124.055 120.570 -0.434 0.000 2.498 6 I HA 0.402 4.578 4.170 0.010 0.000 0.290 6 I C -0.857 174.985 176.117 -0.459 0.000 1.032 6 I CA -0.999 60.080 61.300 -0.370 0.000 1.073 6 I CB 1.418 39.305 38.000 -0.189 0.000 1.251 6 I HN 0.424 nan 8.210 nan 0.000 0.426 7 Y N 3.538 123.819 120.300 -0.032 0.000 2.549 7 Y HA 0.602 5.158 4.550 0.010 0.000 0.339 7 Y C 0.060 175.961 175.900 0.003 0.000 1.053 7 Y CA -0.830 57.260 58.100 -0.015 0.000 1.105 7 Y CB 1.823 40.261 38.460 -0.036 0.000 1.258 7 Y HN 0.576 nan 8.280 nan 0.000 0.478 8 E N 0.506 120.787 120.200 0.135 0.000 2.449 8 E HA 0.691 5.047 4.350 0.010 0.000 0.278 8 E C -1.893 174.660 176.600 -0.078 0.000 0.992 8 E CA -1.262 55.089 56.400 -0.082 0.000 0.807 8 E CB 2.833 32.437 29.700 -0.161 0.000 1.350 8 E HN 0.503 nan 8.360 nan 0.000 0.462 9 N N -0.061 118.536 118.700 -0.171 0.000 6.510 9 N HA 0.068 4.814 4.740 0.010 0.000 0.114 9 N C -1.788 173.643 175.510 -0.133 0.000 0.949 9 N CA -0.213 52.770 53.050 -0.111 0.000 1.230 9 N CB 0.574 39.026 38.487 -0.058 0.000 1.378 9 N HN 0.670 nan 8.380 nan 0.000 1.179 10 K N 2.515 122.845 120.400 -0.117 0.000 3.077 10 K HA -0.081 4.245 4.320 0.010 0.000 0.264 10 K C 0.744 177.264 176.600 -0.133 0.000 1.008 10 K CA 1.570 57.794 56.287 -0.105 0.000 0.740 10 K CB -1.795 30.655 32.500 -0.083 0.000 1.273 10 K HN 1.332 nan 8.250 nan 0.000 0.477 11 G N -1.838 106.844 108.800 -0.197 0.000 2.198 11 G HA2 -0.229 3.737 3.960 0.010 0.000 0.257 11 G HA3 -0.229 3.737 3.960 0.010 0.000 0.257 11 G C -0.120 174.631 174.900 -0.248 0.000 1.042 11 G CA -0.045 44.921 45.100 -0.223 0.000 0.791 11 G HN 0.466 nan 8.290 nan 0.000 0.502 12 V N 0.255 119.978 119.914 -0.318 0.000 2.524 12 V HA 0.518 4.644 4.120 0.010 0.000 0.297 12 V C -0.597 175.355 176.094 -0.237 0.000 1.035 12 V CA -1.248 60.945 62.300 -0.179 0.000 0.867 12 V CB 1.405 33.196 31.823 -0.052 0.000 1.004 12 V HN 0.268 nan 8.190 nan 0.000 0.426 13 Y N 3.151 123.456 120.300 0.009 0.000 2.320 13 Y HA 0.509 5.065 4.550 0.010 0.000 0.334 13 Y C 0.414 176.254 175.900 -0.100 0.000 1.055 13 Y CA -0.480 57.594 58.100 -0.042 0.000 1.143 13 Y CB 1.440 39.845 38.460 -0.091 0.000 1.193 13 Y HN 0.482 nan 8.280 nan 0.000 0.477 14 K N 3.393 123.798 120.400 0.007 0.000 2.367 14 K HA 0.582 4.909 4.320 0.010 0.000 0.263 14 K C -1.714 174.681 176.600 -0.341 0.000 1.000 14 K CA -0.495 55.618 56.287 -0.289 0.000 0.891 14 K CB 0.747 33.172 32.500 -0.125 0.000 1.117 14 K HN 0.525 nan 8.250 nan 0.000 0.443 15 V N 5.007 124.517 119.914 -0.675 0.000 2.370 15 V HA 0.274 4.400 4.120 0.010 0.000 0.279 15 V C -0.372 175.405 176.094 -0.528 0.000 1.029 15 V CA -0.845 61.042 62.300 -0.689 0.000 0.870 15 V CB 1.443 32.547 31.823 -1.198 0.000 0.984 15 V HN 0.484 nan 8.190 nan 0.000 0.451 16 V N 6.317 126.072 119.914 -0.264 0.000 2.384 16 V HA 0.474 4.600 4.120 0.010 0.000 0.287 16 V C -0.232 175.837 176.094 -0.040 0.000 1.020 16 V CA -0.511 61.723 62.300 -0.111 0.000 0.850 16 V CB 1.670 33.477 31.823 -0.027 0.000 0.987 16 V HN 0.582 nan 8.190 nan 0.000 0.436 17 I N 4.665 125.256 120.570 0.036 0.000 2.330 17 I HA 0.674 4.850 4.170 0.010 0.000 0.289 17 I C 0.956 177.107 176.117 0.057 0.000 1.001 17 I CA 0.471 61.811 61.300 0.065 0.000 1.193 17 I CB 0.465 38.544 38.000 0.133 0.000 1.345 17 I HN 0.876 nan 8.210 nan 0.000 0.461 18 G N 7.392 116.215 108.800 0.038 0.000 2.528 18 G HA2 -0.240 3.726 3.960 0.010 0.000 0.262 18 G HA3 -0.240 3.726 3.960 0.010 0.000 0.262 18 G C -0.137 174.790 174.900 0.045 0.000 1.200 18 G CA -0.286 44.836 45.100 0.037 0.000 0.951 18 G HN 0.633 nan 8.290 nan 0.000 0.566 19 E N 1.667 121.899 120.200 0.054 0.000 2.916 19 E HA 0.424 4.780 4.350 0.010 0.000 0.217 19 E C -2.523 174.138 176.600 0.100 0.000 1.100 19 E CA -1.502 54.940 56.400 0.071 0.000 0.891 19 E CB 1.504 31.240 29.700 0.060 0.000 1.311 19 E HN 0.309 nan 8.360 nan 0.000 0.421 20 P HA -0.005 nan 4.420 nan 0.000 0.269 20 P C -0.974 176.445 177.300 0.199 0.000 1.209 20 P CA -0.070 63.111 63.100 0.134 0.000 0.776 20 P CB 0.375 32.135 31.700 0.100 0.000 0.876 21 F N 3.386 123.355 119.950 0.030 0.000 2.686 21 F HA 0.387 4.920 4.527 0.010 0.000 0.365 21 F C -2.405 173.412 175.800 0.028 0.000 1.196 21 F CA -2.765 55.247 58.000 0.020 0.000 1.198 21 F CB 0.404 39.403 39.000 -0.000 0.000 1.454 21 F HN 0.177 nan 8.300 nan 0.000 0.539 22 P HA 0.083 nan 4.420 nan 0.000 0.266 22 P C -1.962 175.253 177.300 -0.142 0.000 1.193 22 P CA -0.867 62.190 63.100 -0.071 0.000 0.770 22 P CB 0.339 32.013 31.700 -0.044 0.000 0.836 23 P HA -0.024 nan 4.420 nan 0.000 0.220 23 P C 0.332 177.700 177.300 0.114 0.000 1.148 23 P CA 1.410 64.527 63.100 0.028 0.000 0.803 23 P CB 0.611 32.308 31.700 -0.006 0.000 0.782 24 I N -1.463 119.099 120.570 -0.014 0.000 2.775 24 I HA 0.266 4.442 4.170 0.010 0.000 0.295 24 I C -1.430 174.446 176.117 -0.402 0.000 1.287 24 I CA -0.991 60.224 61.300 -0.141 0.000 1.029 24 I CB 2.998 40.848 38.000 -0.250 0.000 1.282 24 I HN -0.324 nan 8.210 nan 0.000 0.426 25 E N 6.158 126.152 120.200 -0.343 0.000 2.174 25 E HA 0.342 4.698 4.350 0.010 0.000 0.282 25 E C -1.662 174.738 176.600 -0.332 0.000 0.992 25 E CA -0.456 55.781 56.400 -0.272 0.000 0.803 25 E CB 1.311 30.935 29.700 -0.128 0.000 1.090 25 E HN 0.256 nan 8.360 nan 0.000 0.396 26 F N 4.530 124.526 119.950 0.075 0.000 2.385 26 F HA 0.255 4.788 4.527 0.010 0.000 0.360 26 F C -1.648 174.160 175.800 0.014 0.000 1.122 26 F CA -2.822 55.190 58.000 0.020 0.000 1.090 26 F CB 0.717 39.712 39.000 -0.008 0.000 1.150 26 F HN 0.244 nan 8.300 nan 0.000 0.472 27 P HA 0.129 nan 4.420 nan 0.000 0.271 27 P C -0.849 176.481 177.300 0.050 0.000 1.220 27 P CA -0.051 63.091 63.100 0.069 0.000 0.768 27 P CB 1.490 33.212 31.700 0.036 0.000 0.848 28 L N 3.711 124.951 121.223 0.029 0.000 2.276 28 L HA 0.128 4.474 4.340 0.010 0.000 0.286 28 L C 1.666 178.520 176.870 -0.026 0.000 1.024 28 L CA -0.495 54.350 54.840 0.009 0.000 0.826 28 L CB 0.982 43.059 42.059 0.029 0.000 1.211 28 L HN 0.463 nan 8.230 nan 0.000 0.422 29 E N 2.585 122.766 120.200 -0.032 0.000 2.257 29 E HA -0.292 4.064 4.350 0.010 0.000 0.229 29 E C -0.233 176.344 176.600 -0.038 0.000 1.089 29 E CA 1.642 58.020 56.400 -0.036 0.000 0.947 29 E CB -0.080 29.595 29.700 -0.043 0.000 0.808 29 E HN 0.587 nan 8.360 nan 0.000 0.471 30 Q N -0.742 119.032 119.800 -0.043 0.000 2.280 30 Q HA 0.293 4.640 4.340 0.010 0.000 0.259 30 Q C -1.260 174.703 176.000 -0.061 0.000 0.964 30 Q CA -0.324 55.452 55.803 -0.046 0.000 0.844 30 Q CB 2.072 30.791 28.738 -0.032 0.000 1.334 30 Q HN -0.092 nan 8.270 nan 0.000 0.423 31 K N 3.104 123.441 120.400 -0.104 0.000 2.142 31 K HA 0.328 4.654 4.320 0.010 0.000 0.250 31 K C -0.551 176.035 176.600 -0.023 0.000 1.148 31 K CA -0.036 56.137 56.287 -0.190 0.000 1.040 31 K CB 0.126 32.360 32.500 -0.444 0.000 1.569 31 K HN 0.475 nan 8.250 nan 0.000 0.361 32 I N 2.096 122.709 120.570 0.073 0.000 2.312 32 I HA 0.026 4.202 4.170 0.010 0.000 0.291 32 I C 0.494 176.751 176.117 0.234 0.000 1.031 32 I CA -0.227 61.144 61.300 0.118 0.000 1.293 32 I CB 1.392 39.425 38.000 0.055 0.000 1.403 32 I HN 0.354 nan 8.210 nan 0.000 0.484 33 S N 4.099 119.934 115.700 0.225 0.000 2.563 33 S HA 0.040 4.516 4.470 0.010 0.000 0.284 33 S C 0.155 174.786 174.600 0.052 0.000 1.331 33 S CA -0.146 58.127 58.200 0.121 0.000 1.047 33 S CB 0.784 64.015 63.200 0.051 0.000 0.859 33 S HN 0.712 nan 8.310 nan 0.000 0.514 34 S N 1.112 116.806 115.700 -0.011 0.000 2.578 34 S HA 0.398 4.874 4.470 0.010 0.000 0.301 34 S C 0.373 174.970 174.600 -0.006 0.000 1.091 34 S CA -0.861 57.356 58.200 0.028 0.000 1.032 34 S CB 0.650 63.907 63.200 0.096 0.000 1.064 34 S HN 0.663 nan 8.310 nan 0.000 0.508 35 N N 1.834 120.543 118.700 0.016 0.000 2.236 35 N HA 0.121 4.867 4.740 0.010 0.000 0.196 35 N C -0.319 175.184 175.510 -0.011 0.000 1.114 35 N CA 0.027 53.074 53.050 -0.005 0.000 0.859 35 N CB 0.307 38.796 38.487 0.003 0.000 0.982 35 N HN 0.553 nan 8.380 nan 0.000 0.493 36 K N 1.504 121.904 120.400 -0.001 0.000 2.270 36 K HA 0.116 4.442 4.320 0.010 0.000 0.276 36 K C 0.289 176.839 176.600 -0.084 0.000 1.023 36 K CA -0.164 56.095 56.287 -0.047 0.000 0.955 36 K CB 0.662 33.109 32.500 -0.088 0.000 0.975 36 K HN 0.014 nan 8.250 nan 0.000 0.471 37 S N 3.204 118.855 115.700 -0.082 0.000 2.654 37 S HA 0.232 4.708 4.470 0.010 0.000 0.283 37 S C 1.339 175.890 174.600 -0.082 0.000 1.180 37 S CA -0.912 57.244 58.200 -0.072 0.000 1.021 37 S CB 1.022 64.195 63.200 -0.046 0.000 1.018 37 S HN 0.669 nan 8.310 nan 0.000 0.532 38 L N 1.408 122.599 121.223 -0.053 0.000 2.042 38 L HA -0.120 4.226 4.340 0.010 0.000 0.210 38 L C 3.066 179.928 176.870 -0.014 0.000 1.076 38 L CA 1.666 56.493 54.840 -0.021 0.000 0.749 38 L CB -0.820 41.251 42.059 0.020 0.000 0.893 38 L HN 0.953 nan 8.230 nan 0.000 0.432 39 S N 0.083 115.773 115.700 -0.017 0.000 2.372 39 S HA -0.267 4.209 4.470 0.010 0.000 0.227 39 S C 1.776 176.365 174.600 -0.018 0.000 1.044 39 S CA 2.005 60.198 58.200 -0.011 0.000 1.050 39 S CB -0.179 63.013 63.200 -0.013 0.000 0.901 39 S HN 0.512 nan 8.310 nan 0.000 0.447 40 E N -0.130 120.047 120.200 -0.038 0.000 2.268 40 E HA -0.029 4.327 4.350 0.010 0.000 0.195 40 E C 1.575 178.139 176.600 -0.060 0.000 0.995 40 E CA 0.522 56.894 56.400 -0.046 0.000 0.836 40 E CB -0.089 29.575 29.700 -0.060 0.000 0.763 40 E HN 0.326 nan 8.360 nan 0.000 0.491 41 L N -0.282 120.895 121.223 -0.076 0.000 2.554 41 L HA 0.162 4.508 4.340 0.010 0.000 0.226 41 L C 1.252 178.145 176.870 0.039 0.000 1.137 41 L CA 1.090 55.889 54.840 -0.069 0.000 0.863 41 L CB -0.307 41.684 42.059 -0.114 0.000 0.985 41 L HN 0.236 nan 8.230 nan 0.000 0.451 42 G N -0.139 108.680 108.800 0.031 0.000 2.176 42 G HA2 -0.260 3.706 3.960 0.010 0.000 0.252 42 G HA3 -0.260 3.706 3.960 0.010 0.000 0.252 42 G C 0.112 175.050 174.900 0.064 0.000 1.024 42 G CA 0.523 45.651 45.100 0.048 0.000 0.755 42 G HN 0.298 nan 8.290 nan 0.000 0.507 43 L N -0.494 120.773 121.223 0.073 0.000 2.333 43 L HA 0.797 5.143 4.340 0.010 0.000 0.269 43 L C 0.161 177.068 176.870 0.062 0.000 1.010 43 L CA -0.937 53.957 54.840 0.090 0.000 0.818 43 L CB 2.440 44.608 42.059 0.182 0.000 1.306 43 L HN 0.092 nan 8.230 nan 0.000 0.430 44 T N 2.691 117.272 114.554 0.046 0.000 2.861 44 T HA 0.689 5.045 4.350 0.010 0.000 0.287 44 T C -0.556 174.163 174.700 0.031 0.000 1.003 44 T CA -0.316 61.800 62.100 0.027 0.000 0.977 44 T CB 1.635 70.506 68.868 0.004 0.000 0.996 44 T HN 0.275 nan 8.240 nan 0.000 0.448 45 I N 2.428 123.020 120.570 0.036 0.000 2.582 45 I HA 0.643 4.819 4.170 0.010 0.000 0.292 45 I C -0.972 175.155 176.117 0.017 0.000 1.066 45 I CA -1.119 60.205 61.300 0.039 0.000 1.053 45 I CB 2.310 40.366 38.000 0.094 0.000 1.241 45 I HN 0.251 nan 8.210 nan 0.000 0.421 46 V N 5.106 125.021 119.914 0.001 0.000 2.709 46 V HA 0.385 4.511 4.120 0.010 0.000 0.308 46 V C -0.720 175.369 176.094 -0.008 0.000 1.062 46 V CA -0.611 61.684 62.300 -0.008 0.000 0.901 46 V CB 2.168 33.978 31.823 -0.022 0.000 1.003 46 V HN 0.681 nan 8.190 nan 0.000 0.425 47 Q N 3.385 123.182 119.800 -0.004 0.000 2.333 47 Q HA 0.596 4.942 4.340 0.010 0.000 0.268 47 Q C -0.720 175.272 176.000 -0.012 0.000 1.007 47 Q CA -0.378 55.423 55.803 -0.004 0.000 0.810 47 Q CB 2.672 31.413 28.738 0.006 0.000 1.264 47 Q HN 0.736 nan 8.270 nan 0.000 0.452 48 Q N 0.258 120.046 119.800 -0.019 0.000 3.331 48 Q HA 0.431 4.777 4.340 0.010 0.000 0.279 48 Q C 0.181 176.167 176.000 -0.023 0.000 1.025 48 Q CA -0.979 54.810 55.803 -0.022 0.000 0.743 48 Q CB 0.440 29.160 28.738 -0.030 0.000 2.725 48 Q HN 0.748 nan 8.270 nan 0.000 0.380 49 G N 2.139 110.923 108.800 -0.027 0.000 2.635 49 G HA2 -0.047 3.919 3.960 0.010 0.000 0.289 49 G HA3 -0.047 3.919 3.960 0.010 0.000 0.289 49 G C -0.038 174.845 174.900 -0.028 0.000 0.705 49 G CA 0.138 45.222 45.100 -0.027 0.000 2.034 49 G HN 0.562 nan 8.290 nan 0.000 0.519 50 N N -0.047 118.639 118.700 -0.023 0.000 2.725 50 N HA -0.155 4.591 4.740 0.010 0.000 0.249 50 N C 0.053 175.548 175.510 -0.026 0.000 1.103 50 N CA 1.514 54.550 53.050 -0.022 0.000 0.707 50 N CB -0.569 37.903 38.487 -0.026 0.000 1.043 50 N HN 0.640 nan 8.380 nan 0.000 0.553 51 K N -0.316 120.067 120.400 -0.028 0.000 2.477 51 K HA 0.636 4.962 4.320 0.010 0.000 0.255 51 K C -0.677 175.902 176.600 -0.034 0.000 0.952 51 K CA -0.688 55.575 56.287 -0.039 0.000 0.826 51 K CB 2.741 35.208 32.500 -0.055 0.000 1.331 51 K HN -0.165 nan 8.250 nan 0.000 0.437 52 V N 3.384 123.273 119.914 -0.042 0.000 2.487 52 V HA 0.462 4.588 4.120 0.010 0.000 0.298 52 V C -0.590 175.454 176.094 -0.084 0.000 1.028 52 V CA -0.755 61.525 62.300 -0.033 0.000 0.860 52 V CB 1.455 33.284 31.823 0.010 0.000 0.991 52 V HN 0.601 nan 8.190 nan 0.000 0.427 53 I N 5.128 125.649 120.570 -0.081 0.000 2.362 53 I HA 0.514 4.690 4.170 0.010 0.000 0.289 53 I C -0.671 175.380 176.117 -0.111 0.000 0.994 53 I CA -0.801 60.426 61.300 -0.123 0.000 1.158 53 I CB 1.984 39.924 38.000 -0.100 0.000 1.315 53 I HN 0.255 nan 8.210 nan 0.000 0.451 54 V N 6.163 125.973 119.914 -0.173 0.000 2.409 54 V HA 0.370 4.496 4.120 0.010 0.000 0.291 54 V C -0.129 175.891 176.094 -0.122 0.000 1.020 54 V CA -0.595 61.624 62.300 -0.135 0.000 0.848 54 V CB 1.628 33.329 31.823 -0.203 0.000 0.990 54 V HN 0.700 nan 8.190 nan 0.000 0.430 55 E N 3.533 123.694 120.200 -0.064 0.000 2.207 55 E HA 0.668 5.024 4.350 0.010 0.000 0.270 55 E C -0.803 175.777 176.600 -0.033 0.000 0.927 55 E CA -0.854 55.510 56.400 -0.061 0.000 0.799 55 E CB 2.804 32.472 29.700 -0.052 0.000 1.172 55 E HN 0.521 nan 8.360 nan 0.000 0.404 56 K N 0.960 121.331 120.400 -0.048 0.000 2.502 56 K HA 0.298 4.624 4.320 0.010 0.000 0.257 56 K C -0.802 175.769 176.600 -0.049 0.000 0.938 56 K CA -0.592 55.671 56.287 -0.040 0.000 0.819 56 K CB 1.799 34.253 32.500 -0.076 0.000 1.333 56 K HN 0.629 nan 8.250 nan 0.000 0.434 57 S N 2.237 117.917 115.700 -0.032 0.000 2.614 57 S HA 0.463 4.939 4.470 0.010 0.000 0.265 57 S C -0.482 174.084 174.600 -0.057 0.000 1.303 57 S CA -0.729 57.447 58.200 -0.039 0.000 1.000 57 S CB 0.947 64.134 63.200 -0.022 0.000 0.935 57 S HN 0.458 nan 8.310 nan 0.000 0.551 58 L N 1.739 122.916 121.223 -0.077 0.000 2.441 58 L HA 0.535 4.881 4.340 0.010 0.000 0.270 58 L C -1.447 175.355 176.870 -0.113 0.000 0.973 58 L CA -0.285 54.489 54.840 -0.111 0.000 0.842 58 L CB 1.658 43.619 42.059 -0.163 0.000 1.239 58 L HN 0.729 nan 8.230 nan 0.000 0.406 59 D N 4.093 124.429 120.400 -0.107 0.000 2.329 59 D HA 0.236 4.882 4.640 0.010 0.000 0.246 59 D C 1.411 177.630 176.300 -0.135 0.000 1.111 59 D CA -0.329 53.613 54.000 -0.096 0.000 0.941 59 D CB 1.684 42.435 40.800 -0.082 0.000 1.169 59 D HN 0.531 nan 8.370 nan 0.000 0.441 60 L N 0.606 121.775 121.223 -0.090 0.000 2.043 60 L HA -0.208 4.138 4.340 0.010 0.000 0.212 60 L C 2.012 178.795 176.870 -0.146 0.000 1.075 60 L CA 1.270 56.059 54.840 -0.085 0.000 0.752 60 L CB -0.235 41.818 42.059 -0.009 0.000 0.891 60 L HN 0.178 nan 8.230 nan 0.000 0.432 61 K N 0.134 120.431 120.400 -0.171 0.000 2.444 61 K HA 0.050 4.376 4.320 0.010 0.000 0.193 61 K C 0.374 176.656 176.600 -0.530 0.000 1.024 61 K CA 0.020 56.144 56.287 -0.272 0.000 1.077 61 K CB 0.005 32.400 32.500 -0.175 0.000 0.833 61 K HN 0.354 nan 8.250 nan 0.000 0.517 62 E N 1.462 121.416 120.200 -0.409 0.000 2.360 62 E HA -0.020 4.336 4.350 0.010 0.000 0.269 62 E C -0.676 175.591 176.600 -0.555 0.000 1.022 62 E CA -0.082 56.061 56.400 -0.428 0.000 0.887 62 E CB 0.497 30.068 29.700 -0.216 0.000 0.990 62 E HN 0.117 nan 8.360 nan 0.000 0.426 63 H N 4.202 123.110 119.070 -0.270 0.000 2.472 63 H HA 0.361 4.923 4.556 0.011 0.000 0.338 63 H C -0.265 174.958 175.328 -0.175 0.000 1.133 63 H CA -0.651 55.193 56.048 -0.339 0.000 1.216 63 H CB 1.013 30.317 29.762 -0.763 0.000 1.497 63 H HN 0.367 nan 8.280 nan 0.000 0.500 64 I N 4.953 125.511 120.570 -0.020 0.000 2.418 64 I HA 0.295 4.471 4.170 0.010 0.000 0.287 64 I C 0.526 176.632 176.117 -0.018 0.000 1.008 64 I CA -0.482 60.810 61.300 -0.013 0.000 1.104 64 I CB 1.284 39.199 38.000 -0.142 0.000 1.264 64 I HN 0.528 nan 8.210 nan 0.000 0.438 65 I N 2.006 122.599 120.570 0.039 0.000 3.145 65 I HA 1.033 5.209 4.170 0.010 0.000 0.313 65 I C 0.380 176.523 176.117 0.043 0.000 1.122 65 I CA -0.548 60.766 61.300 0.024 0.000 0.987 65 I CB 2.429 40.440 38.000 0.018 0.000 1.236 65 I HN 0.688 nan 8.210 nan 0.000 0.453 66 G N 2.220 111.026 108.800 0.010 0.000 2.443 66 G HA2 -0.120 3.846 3.960 0.010 0.000 0.209 66 G HA3 -0.120 3.846 3.960 0.010 0.000 0.209 66 G C 0.108 174.904 174.900 -0.173 0.000 1.176 66 G CA -0.298 44.767 45.100 -0.058 0.000 1.074 66 G HN 1.438 nan 8.290 nan 0.000 0.577 67 L N 0.070 121.152 121.223 -0.235 0.000 4.696 67 L HA -0.159 4.187 4.340 0.010 0.000 0.425 67 L C 2.135 178.880 176.870 -0.208 0.000 1.115 67 L CA 1.694 56.329 54.840 -0.341 0.000 0.996 67 L CB -1.753 39.957 42.059 -0.581 0.000 2.077 67 L HN 2.984 nan 8.230 nan 0.000 0.792 68 G N 0.366 109.076 108.800 -0.151 0.000 2.556 68 G HA2 -0.387 3.579 3.960 0.010 0.000 0.283 68 G HA3 -0.387 3.579 3.960 0.010 0.000 0.283 68 G C -0.033 174.828 174.900 -0.066 0.000 1.177 68 G CA 0.626 45.665 45.100 -0.102 0.000 0.978 68 G HN 0.487 nan 8.290 nan 0.000 0.554 69 E N 1.603 121.778 120.200 -0.042 0.000 1.858 69 E HA 0.363 4.719 4.350 0.010 0.000 0.267 69 E C -0.388 176.219 176.600 0.012 0.000 1.215 69 E CA -0.098 56.288 56.400 -0.023 0.000 0.952 69 E CB -0.077 29.608 29.700 -0.025 0.000 1.058 69 E HN 0.231 nan 8.360 nan 0.000 0.407 70 K N 1.798 122.235 120.400 0.061 0.000 2.397 70 K HA 0.325 4.651 4.320 0.010 0.000 0.253 70 K C -0.573 176.192 176.600 0.275 0.000 0.932 70 K CA -0.743 55.671 56.287 0.212 0.000 0.795 70 K CB 1.986 34.618 32.500 0.221 0.000 1.159 70 K HN 0.343 nan 8.250 nan 0.000 0.424 71 A N 3.874 126.871 122.820 0.296 0.000 3.033 71 A HA 0.375 4.701 4.320 0.010 0.000 0.250 71 A C -0.679 176.838 177.584 -0.113 0.000 1.633 71 A CA 0.180 52.251 52.037 0.056 0.000 1.290 71 A CB -0.895 18.065 19.000 -0.067 0.000 1.048 71 A HN 0.490 nan 8.150 nan 0.000 0.648 72 F N -1.608 118.474 119.950 0.219 0.000 2.692 72 F HA 0.481 5.014 4.527 0.010 0.000 0.320 72 F C 0.167 176.109 175.800 0.236 0.000 1.123 72 F CA -1.192 56.999 58.000 0.319 0.000 0.961 72 F CB 0.945 40.170 39.000 0.375 0.000 1.383 72 F HN 0.056 nan 8.300 nan 0.000 0.483 73 E N 0.646 121.128 120.200 0.471 0.000 2.436 73 E HA 0.071 4.427 4.350 0.010 0.000 0.262 73 E C 0.725 177.489 176.600 0.275 0.000 1.063 73 E CA 0.003 56.592 56.400 0.314 0.000 0.944 73 E CB 0.200 30.071 29.700 0.284 0.000 0.950 73 E HN 0.375 nan 8.360 nan 0.000 0.444 74 L N 1.187 122.554 121.223 0.241 0.000 2.127 74 L HA -0.114 4.232 4.340 0.010 0.000 0.211 74 L C 0.710 177.683 176.870 0.171 0.000 1.089 74 L CA 1.592 56.578 54.840 0.244 0.000 0.757 74 L CB -0.603 41.688 42.059 0.386 0.000 0.899 74 L HN 0.558 nan 8.230 nan 0.000 0.434 75 D N -0.146 120.348 120.400 0.157 0.000 2.339 75 D HA 0.016 4.662 4.640 0.010 0.000 0.241 75 D C 0.800 177.157 176.300 0.095 0.000 1.183 75 D CA -0.220 53.835 54.000 0.092 0.000 0.859 75 D CB 0.840 41.710 40.800 0.118 0.000 1.067 75 D HN -0.019 nan 8.370 nan 0.000 0.484 76 R N 2.952 123.471 120.500 0.032 0.000 2.323 76 R HA 0.040 4.386 4.340 0.010 0.000 0.198 76 R C 0.462 176.814 176.300 0.087 0.000 0.988 76 R CA 0.055 56.188 56.100 0.055 0.000 1.041 76 R CB -0.324 29.862 30.300 -0.190 0.000 0.926 76 R HN 0.365 nan 8.270 nan 0.000 0.476 77 K N 1.572 121.975 120.400 0.004 0.000 2.440 77 K HA 0.016 4.342 4.320 0.010 0.000 0.270 77 K C 0.338 176.906 176.600 -0.053 0.000 0.980 77 K CA -0.077 56.175 56.287 -0.058 0.000 0.953 77 K CB 0.400 32.835 32.500 -0.109 0.000 0.925 77 K HN -0.113 nan 8.250 nan 0.000 0.497 78 R N -0.077 120.358 120.500 -0.108 0.000 3.322 78 R HA -0.148 4.198 4.340 0.010 0.000 0.266 78 R C -0.917 175.286 176.300 -0.162 0.000 1.072 78 R CA 0.532 56.566 56.100 -0.109 0.000 0.715 78 R CB -2.070 28.195 30.300 -0.058 0.000 1.199 78 R HN 0.662 nan 8.270 nan 0.000 0.421 79 K N 0.157 120.410 120.400 -0.246 0.000 2.578 79 K HA 0.403 4.729 4.320 0.010 0.000 0.269 79 K C -1.237 175.034 176.600 -0.548 0.000 0.941 79 K CA -0.780 55.199 56.287 -0.513 0.000 0.847 79 K CB 1.472 33.402 32.500 -0.950 0.000 1.397 79 K HN 0.214 nan 8.250 nan 0.000 0.422 80 R N 3.886 124.066 120.500 -0.534 0.000 2.239 80 R HA 0.349 4.695 4.340 0.010 0.000 0.332 80 R C -1.090 174.966 176.300 -0.406 0.000 0.988 80 R CA -0.375 55.529 56.100 -0.327 0.000 0.859 80 R CB 0.264 30.445 30.300 -0.198 0.000 1.148 80 R HN 0.568 nan 8.270 nan 0.000 0.482 81 Y N 2.376 122.610 120.300 -0.111 0.000 2.320 81 Y HA 0.356 4.912 4.550 0.009 0.000 0.324 81 Y C 0.228 176.146 175.900 0.030 0.000 1.190 81 Y CA -0.692 57.362 58.100 -0.076 0.000 1.215 81 Y CB 1.766 40.170 38.460 -0.093 0.000 1.221 81 Y HN 0.149 nan 8.280 nan 0.000 0.486 82 V N 4.766 124.791 119.914 0.186 0.000 2.459 82 V HA 0.327 4.453 4.120 0.010 0.000 0.295 82 V C -0.294 175.929 176.094 0.216 0.000 1.029 82 V CA -0.969 61.423 62.300 0.153 0.000 0.874 82 V CB 1.532 33.402 31.823 0.078 0.000 0.985 82 V HN 0.645 nan 8.190 nan 0.000 0.438 83 M N 5.813 125.565 119.600 0.253 0.000 2.152 83 M HA 0.435 4.921 4.480 0.010 0.000 0.354 83 M C -1.249 175.256 176.300 0.342 0.000 1.173 83 M CA -0.294 55.176 55.300 0.284 0.000 1.110 83 M CB -0.118 32.696 32.600 0.356 0.000 1.366 83 M HN 0.690 nan 8.290 nan 0.000 0.415 84 Y N 2.533 122.884 120.300 0.086 0.000 2.287 84 Y HA 0.320 4.876 4.550 0.010 0.000 0.325 84 Y C -0.545 175.373 175.900 0.030 0.000 1.139 84 Y CA -1.319 56.811 58.100 0.050 0.000 1.167 84 Y CB 0.914 39.393 38.460 0.032 0.000 1.158 84 Y HN 0.559 nan 8.280 nan 0.000 0.434 85 N N 3.097 121.721 118.700 -0.127 0.000 2.294 85 N HA 0.215 4.961 4.740 0.010 0.000 0.263 85 N C -0.800 174.617 175.510 -0.156 0.000 1.281 85 N CA 0.473 53.454 53.050 -0.114 0.000 0.846 85 N CB 1.095 39.502 38.487 -0.133 0.000 1.061 85 N HN 0.394 nan 8.380 nan 0.000 0.478 86 V N 1.707 121.567 119.914 -0.090 0.000 3.012 86 V HA 0.153 4.279 4.120 0.010 0.000 0.307 86 V C -1.168 174.865 176.094 -0.102 0.000 1.166 86 V CA -1.031 61.219 62.300 -0.084 0.000 0.974 86 V CB 2.374 34.183 31.823 -0.024 0.000 1.040 86 V HN 0.639 nan 8.190 nan 0.000 0.428 87 D N 4.679 125.063 120.400 -0.026 0.000 2.348 87 D HA 0.240 4.886 4.640 0.010 0.000 0.259 87 D C 0.878 177.174 176.300 -0.006 0.000 1.296 87 D CA 0.558 54.610 54.000 0.088 0.000 0.931 87 D CB 1.728 42.603 40.800 0.125 0.000 1.067 87 D HN 0.757 nan 8.370 nan 0.000 0.503 88 A N 3.513 126.170 122.820 -0.272 0.000 2.168 88 A HA 0.299 4.625 4.320 0.010 0.000 0.215 88 A C 1.482 179.134 177.584 0.114 0.000 1.152 88 A CA 0.998 52.934 52.037 -0.168 0.000 0.716 88 A CB -0.558 18.177 19.000 -0.441 0.000 0.794 88 A HN 0.890 nan 8.150 nan 0.000 0.465 89 G N -0.818 108.125 108.800 0.238 0.000 2.566 89 G HA2 0.061 4.027 3.960 0.010 0.000 0.280 89 G HA3 0.061 4.027 3.960 0.010 0.000 0.280 89 G C 0.580 175.662 174.900 0.303 0.000 1.225 89 G CA 0.209 45.480 45.100 0.285 0.000 0.966 89 G HN 1.710 nan 8.290 nan 0.000 0.560 90 A N 0.707 123.651 122.820 0.208 0.000 3.037 90 A HA 0.611 4.937 4.320 0.010 0.000 0.272 90 A C 0.366 177.976 177.584 0.044 0.000 1.723 90 A CA 0.590 52.706 52.037 0.132 0.000 1.413 90 A CB -1.290 17.765 19.000 0.090 0.000 1.112 90 A HN 1.846 nan 8.150 nan 0.000 0.606 91 Y N -0.305 120.062 120.300 0.113 0.000 2.550 91 Y HA 0.473 5.028 4.550 0.009 0.000 0.343 91 Y C 0.192 176.126 175.900 0.056 0.000 1.245 91 Y CA -0.371 57.760 58.100 0.053 0.000 1.462 91 Y CB 0.485 38.955 38.460 0.017 0.000 1.340 91 Y HN 0.415 nan 8.280 nan 0.000 0.604 92 K N 2.030 122.551 120.400 0.202 0.000 2.346 92 K HA 0.360 4.686 4.320 0.010 0.000 0.238 92 K C -0.989 175.654 176.600 0.071 0.000 1.039 92 K CA -1.466 54.877 56.287 0.093 0.000 0.861 92 K CB 1.723 34.242 32.500 0.033 0.000 1.278 92 K HN 0.747 nan 8.250 nan 0.000 0.460 93 K N 0.307 120.656 120.400 -0.085 0.000 2.319 93 K HA 0.019 4.345 4.320 0.010 0.000 0.265 93 K C -0.759 175.602 176.600 -0.399 0.000 1.000 93 K CA -0.076 56.011 56.287 -0.333 0.000 0.943 93 K CB 0.158 32.305 32.500 -0.588 0.000 0.950 93 K HN 0.584 nan 8.250 nan 0.000 0.485 94 Y N -2.577 117.418 120.300 -0.508 0.000 4.841 94 Y HA -0.278 4.278 4.550 0.009 0.000 0.242 94 Y C -0.018 175.734 175.900 -0.246 0.000 1.002 94 Y CA 1.102 58.710 58.100 -0.820 0.000 2.011 94 Y CB -2.467 35.745 38.460 -0.415 0.000 1.554 94 Y HN 0.830 nan 8.280 nan 0.000 0.618 95 Q N 1.186 121.000 119.800 0.023 0.000 2.261 95 Q HA 0.481 4.828 4.340 0.010 0.000 0.252 95 Q C -0.656 175.473 176.000 0.214 0.000 0.915 95 Q CA -0.279 55.603 55.803 0.131 0.000 0.915 95 Q CB 1.303 30.105 28.738 0.107 0.000 1.204 95 Q HN 0.291 nan 8.270 nan 0.000 0.421 96 D N 3.262 123.793 120.400 0.219 0.000 2.837 96 D HA 0.435 5.081 4.640 0.010 0.000 0.220 96 D C -2.579 173.795 176.300 0.123 0.000 1.236 96 D CA -1.133 52.997 54.000 0.217 0.000 0.838 96 D CB 1.674 42.662 40.800 0.313 0.000 1.647 96 D HN 0.362 nan 8.370 nan 0.000 0.486 97 P HA 0.479 nan 4.420 nan 0.000 0.284 97 P C -0.611 176.673 177.300 -0.026 0.000 1.292 97 P CA -0.607 62.544 63.100 0.085 0.000 0.800 97 P CB 1.463 33.233 31.700 0.117 0.000 1.188 98 L N -1.699 119.473 121.223 -0.084 0.000 2.670 98 L HA 0.321 4.667 4.340 0.010 0.000 0.251 98 L C 2.040 178.750 176.870 -0.266 0.000 1.548 98 L CA -0.747 53.907 54.840 -0.310 0.000 1.643 98 L CB -0.297 41.565 42.059 -0.330 0.000 2.174 98 L HN 0.255 nan 8.230 nan 0.000 0.585 99 Y N -0.513 119.715 120.300 -0.119 0.000 2.314 99 Y HA 0.047 4.602 4.550 0.010 0.000 0.293 99 Y C 0.719 176.567 175.900 -0.087 0.000 1.129 99 Y CA 0.172 58.200 58.100 -0.120 0.000 1.201 99 Y CB -0.299 38.050 38.460 -0.186 0.000 0.999 99 Y HN -0.030 nan 8.280 nan 0.000 0.541 100 V N -0.287 119.682 119.914 0.092 0.000 2.581 100 V HA 0.400 4.526 4.120 0.010 0.000 0.303 100 V C -0.261 175.878 176.094 0.074 0.000 1.041 100 V CA -0.972 61.367 62.300 0.066 0.000 0.907 100 V CB 1.842 33.684 31.823 0.030 0.000 0.994 100 V HN -0.043 nan 8.190 nan 0.000 0.442 101 S N 5.185 120.960 115.700 0.125 0.000 2.653 101 S HA 0.551 5.027 4.470 0.010 0.000 0.272 101 S C -0.593 174.118 174.600 0.185 0.000 1.221 101 S CA -0.359 57.948 58.200 0.177 0.000 1.149 101 S CB 0.420 63.776 63.200 0.260 0.000 1.029 101 S HN 0.460 nan 8.310 nan 0.000 0.481 102 I N 4.459 125.070 120.570 0.068 0.000 2.388 102 I HA 0.320 4.496 4.170 0.010 0.000 0.281 102 I C -2.504 173.643 176.117 0.051 0.000 1.046 102 I CA -2.746 58.552 61.300 -0.004 0.000 1.187 102 I CB 0.781 38.719 38.000 -0.104 0.000 1.351 102 I HN 0.196 nan 8.210 nan 0.000 0.472 103 P HA 0.139 nan 4.420 nan 0.000 0.238 103 P C -0.407 177.205 177.300 0.520 0.000 1.714 103 P CA 0.049 63.418 63.100 0.449 0.000 0.908 103 P CB -0.111 32.007 31.700 0.696 0.000 1.893 104 L N 1.770 123.087 121.223 0.156 0.000 2.385 104 L HA 0.759 5.105 4.340 0.010 0.000 0.273 104 L C -1.186 175.695 176.870 0.018 0.000 0.990 104 L CA -1.173 53.722 54.840 0.092 0.000 0.821 104 L CB 1.078 42.955 42.059 -0.305 0.000 1.279 104 L HN -0.029 nan 8.230 nan 0.000 0.412 105 F N 3.970 123.943 119.950 0.039 0.000 2.588 105 F HA 0.822 5.355 4.527 0.010 0.000 0.310 105 F C -1.511 174.366 175.800 0.128 0.000 1.082 105 F CA -1.280 56.713 58.000 -0.011 0.000 0.929 105 F CB 1.093 40.051 39.000 -0.071 0.000 1.254 105 F HN 0.305 nan 8.300 nan 0.000 0.455 106 I N 2.591 123.345 120.570 0.306 0.000 2.433 106 I HA 0.420 4.596 4.170 0.010 0.000 0.292 106 I C -0.374 175.953 176.117 0.351 0.000 1.001 106 I CA -0.869 60.567 61.300 0.226 0.000 1.119 106 I CB 2.064 40.130 38.000 0.109 0.000 1.289 106 I HN 0.792 nan 8.210 nan 0.000 0.438 107 S N 5.479 121.397 115.700 0.362 0.000 2.462 107 S HA 0.635 5.111 4.470 0.010 0.000 0.294 107 S C -0.774 173.931 174.600 0.176 0.000 1.144 107 S CA -0.480 57.902 58.200 0.304 0.000 1.088 107 S CB 1.112 64.554 63.200 0.404 0.000 1.009 107 S HN 0.336 nan 8.310 nan 0.000 0.484 108 V N 5.911 125.888 119.914 0.106 0.000 2.349 108 V HA 0.509 4.635 4.120 0.010 0.000 0.284 108 V C -0.165 175.934 176.094 0.008 0.000 1.014 108 V CA -0.694 61.659 62.300 0.088 0.000 0.826 108 V CB 1.079 32.987 31.823 0.143 0.000 1.009 108 V HN 0.870 nan 8.190 nan 0.000 0.431 109 K N 3.280 123.692 120.400 0.019 0.000 2.376 109 K HA 0.421 4.747 4.320 0.010 0.000 0.257 109 K C -0.332 176.270 176.600 0.003 0.000 0.939 109 K CA -0.490 55.782 56.287 -0.025 0.000 0.809 109 K CB 1.147 33.643 32.500 -0.006 0.000 1.121 109 K HN 0.670 nan 8.250 nan 0.000 0.425 110 D N 3.316 123.709 120.400 -0.012 0.000 2.772 110 D HA -0.199 4.447 4.640 0.010 0.000 0.233 110 D C 0.633 176.958 176.300 0.041 0.000 1.143 110 D CA 1.671 55.679 54.000 0.014 0.000 0.700 110 D CB -1.125 39.682 40.800 0.013 0.000 1.076 110 D HN 1.099 nan 8.370 nan 0.000 0.430 111 G N -1.998 106.841 108.800 0.065 0.000 2.184 111 G HA2 -0.341 3.625 3.960 0.010 0.000 0.264 111 G HA3 -0.341 3.625 3.960 0.010 0.000 0.264 111 G C 0.390 175.336 174.900 0.077 0.000 0.975 111 G CA 0.424 45.580 45.100 0.094 0.000 0.642 111 G HN 0.595 nan 8.290 nan 0.000 0.536 112 V N 1.074 121.023 119.914 0.059 0.000 2.427 112 V HA 0.776 4.903 4.120 0.010 0.000 0.286 112 V C 0.670 176.800 176.094 0.059 0.000 1.034 112 V CA -0.243 62.086 62.300 0.049 0.000 0.893 112 V CB 1.505 33.352 31.823 0.039 0.000 0.982 112 V HN 1.035 nan 8.190 nan 0.000 0.452 113 A N 3.855 126.704 122.820 0.048 0.000 2.306 113 A HA 0.857 5.183 4.320 0.010 0.000 0.314 113 A C 0.044 177.645 177.584 0.030 0.000 1.164 113 A CA -0.355 51.714 52.037 0.054 0.000 0.822 113 A CB 0.900 19.923 19.000 0.038 0.000 1.130 113 A HN 0.776 nan 8.150 nan 0.000 0.496 114 T N 0.945 115.524 114.554 0.042 0.000 2.952 114 T HA 0.632 4.988 4.350 0.010 0.000 0.305 114 T C 0.088 174.700 174.700 -0.147 0.000 1.064 114 T CA -0.055 62.011 62.100 -0.056 0.000 1.008 114 T CB 1.841 70.700 68.868 -0.015 0.000 1.078 114 T HN 1.093 nan 8.240 nan 0.000 0.459 115 G N 1.024 109.633 108.800 -0.318 0.000 2.410 115 G HA2 0.653 4.619 3.960 0.010 0.000 0.330 115 G HA3 0.653 4.619 3.960 0.010 0.000 0.330 115 G C -1.775 172.716 174.900 -0.681 0.000 1.142 115 G CA -0.534 44.365 45.100 -0.334 0.000 0.902 115 G HN 0.622 nan 8.290 nan 0.000 0.491 116 Y N 0.495 120.596 120.300 -0.332 0.000 2.322 116 Y HA 0.415 4.971 4.550 0.010 0.000 0.324 116 Y C -0.976 174.860 175.900 -0.107 0.000 1.027 116 Y CA -0.980 56.918 58.100 -0.338 0.000 1.179 116 Y CB 2.104 40.135 38.460 -0.715 0.000 1.136 116 Y HN 0.509 nan 8.280 nan 0.000 0.449 117 F N 5.103 125.018 119.950 -0.059 0.000 2.427 117 F HA 0.644 5.177 4.527 0.010 0.000 0.348 117 F C -1.824 174.064 175.800 0.147 0.000 1.125 117 F CA -2.350 55.720 58.000 0.117 0.000 0.989 117 F CB 0.414 39.492 39.000 0.131 0.000 1.165 117 F HN 0.232 nan 8.300 nan 0.000 0.442 118 F N 4.883 124.898 119.950 0.109 0.000 2.334 118 F HA 0.261 4.794 4.527 0.010 0.000 0.367 118 F C 0.751 176.421 175.800 -0.217 0.000 1.115 118 F CA -0.787 57.228 58.000 0.025 0.000 1.116 118 F CB 0.517 39.599 39.000 0.137 0.000 1.230 118 F HN 0.446 nan 8.300 nan 0.000 0.484 119 N N 2.573 121.126 118.700 -0.246 0.000 3.103 119 N HA 0.025 4.771 4.740 0.010 0.000 0.305 119 N C -0.856 174.817 175.510 0.271 0.000 1.232 119 N CA 0.182 53.218 53.050 -0.025 0.000 1.190 119 N CB 0.055 38.623 38.487 0.135 0.000 1.461 119 N HN 0.413 nan 8.380 nan 0.000 0.538 120 S N 0.325 116.244 115.700 0.364 0.000 2.571 120 S HA 0.679 5.155 4.470 0.010 0.000 0.284 120 S C 0.095 174.874 174.600 0.298 0.000 1.128 120 S CA -0.626 57.738 58.200 0.273 0.000 0.970 120 S CB 1.120 64.444 63.200 0.207 0.000 1.039 120 S HN 0.363 nan 8.310 nan 0.000 0.485 121 A N 3.179 126.039 122.820 0.067 0.000 2.460 121 A HA 0.463 4.789 4.320 0.010 0.000 0.258 121 A C 0.941 178.543 177.584 0.031 0.000 1.300 121 A CA 0.052 52.026 52.037 -0.106 0.000 0.913 121 A CB -0.606 18.118 19.000 -0.459 0.000 1.031 121 A HN 0.988 nan 8.150 nan 0.000 0.512 122 S N -0.487 115.273 115.700 0.100 0.000 2.671 122 S HA 0.315 4.791 4.470 0.010 0.000 0.272 122 S C 0.346 175.067 174.600 0.200 0.000 1.174 122 S CA -0.571 57.705 58.200 0.126 0.000 1.004 122 S CB 0.396 63.636 63.200 0.068 0.000 1.077 122 S HN 0.284 nan 8.310 nan 0.000 0.553 123 K N 1.373 121.855 120.400 0.137 0.000 2.121 123 K HA 0.257 4.583 4.320 0.010 0.000 0.235 123 K C -0.960 175.642 176.600 0.003 0.000 1.200 123 K CA -0.323 55.988 56.287 0.040 0.000 1.115 123 K CB -0.866 31.405 32.500 -0.382 0.000 1.474 123 K HN 0.447 nan 8.250 nan 0.000 0.295 124 V N 5.188 125.148 119.914 0.076 0.000 2.572 124 V HA 0.078 4.204 4.120 0.010 0.000 0.291 124 V C 0.494 176.559 176.094 -0.048 0.000 1.039 124 V CA -0.364 61.917 62.300 -0.032 0.000 1.055 124 V CB 0.837 32.669 31.823 0.016 0.000 0.969 124 V HN 0.492 nan 8.190 nan 0.000 0.482 125 I N 5.296 125.738 120.570 -0.214 0.000 2.354 125 I HA 0.405 4.581 4.170 0.010 0.000 0.292 125 I C -0.458 175.462 176.117 -0.329 0.000 0.989 125 I CA -0.415 60.793 61.300 -0.153 0.000 1.188 125 I CB 1.038 38.948 38.000 -0.150 0.000 1.342 125 I HN 0.415 nan 8.210 nan 0.000 0.457 126 F N 4.098 124.003 119.950 -0.074 0.000 2.311 126 F HA 0.239 4.772 4.527 0.011 0.000 0.371 126 F C 0.734 176.486 175.800 -0.080 0.000 1.083 126 F CA -0.640 57.293 58.000 -0.112 0.000 1.113 126 F CB 0.763 39.709 39.000 -0.091 0.000 1.349 126 F HN 0.373 nan 8.300 nan 0.000 0.470 127 D N 4.125 124.497 120.400 -0.047 0.000 2.441 127 D HA 0.152 4.798 4.640 0.010 0.000 0.221 127 D C -0.543 175.699 176.300 -0.098 0.000 1.156 127 D CA 0.014 53.966 54.000 -0.079 0.000 0.896 127 D CB 1.128 41.859 40.800 -0.115 0.000 1.028 127 D HN 0.164 nan 8.370 nan 0.000 0.509 128 V N 3.488 123.360 119.914 -0.071 0.000 2.267 128 V HA 0.302 4.428 4.120 0.010 0.000 0.254 128 V C 1.437 177.440 176.094 -0.151 0.000 1.144 128 V CA -0.097 62.126 62.300 -0.128 0.000 0.992 128 V CB 0.361 32.135 31.823 -0.083 0.000 1.199 128 V HN 0.796 nan 8.190 nan 0.000 0.493 129 G N 3.614 112.314 108.800 -0.167 0.000 2.246 129 G HA2 -0.219 3.747 3.960 0.010 0.000 0.273 129 G HA3 -0.219 3.747 3.960 0.010 0.000 0.273 129 G C 0.461 175.279 174.900 -0.137 0.000 1.055 129 G CA 0.588 45.572 45.100 -0.194 0.000 0.851 129 G HN 0.547 nan 8.290 nan 0.000 0.500 130 L N -0.853 120.310 121.223 -0.099 0.000 2.541 130 L HA 0.357 4.703 4.340 0.010 0.000 0.187 130 L C 2.309 179.154 176.870 -0.041 0.000 1.098 130 L CA 1.646 56.444 54.840 -0.070 0.000 0.846 130 L CB -0.427 41.565 42.059 -0.113 0.000 1.151 130 L HN 0.438 nan 8.230 nan 0.000 0.492 131 E N 0.126 120.290 120.200 -0.059 0.000 2.051 131 E HA -0.144 4.212 4.350 0.010 0.000 0.192 131 E C -0.228 176.358 176.600 -0.024 0.000 0.991 131 E CA 0.921 57.293 56.400 -0.048 0.000 0.799 131 E CB 0.413 30.074 29.700 -0.065 0.000 0.748 131 E HN 0.262 nan 8.360 nan 0.000 0.449 132 E N -0.302 119.883 120.200 -0.025 0.000 2.216 132 E HA 0.026 4.382 4.350 0.010 0.000 0.260 132 E C -0.496 176.120 176.600 0.026 0.000 0.880 132 E CA -0.479 55.925 56.400 0.006 0.000 0.765 132 E CB 1.105 30.795 29.700 -0.017 0.000 1.174 132 E HN 0.233 nan 8.360 nan 0.000 0.417 133 Y N 3.149 123.415 120.300 -0.057 0.000 2.228 133 Y HA -0.251 4.304 4.550 0.009 0.000 0.285 133 Y C 1.205 177.070 175.900 -0.057 0.000 1.178 133 Y CA 2.428 60.495 58.100 -0.055 0.000 1.202 133 Y CB 0.473 38.905 38.460 -0.046 0.000 0.974 133 Y HN 0.405 nan 8.280 nan 0.000 0.527 134 D N -1.044 119.376 120.400 0.034 0.000 2.525 134 D HA 0.171 4.817 4.640 0.010 0.000 0.229 134 D C -0.391 175.870 176.300 -0.065 0.000 1.202 134 D CA -0.060 53.921 54.000 -0.031 0.000 0.828 134 D CB -0.076 40.751 40.800 0.044 0.000 1.008 134 D HN 0.231 nan 8.370 nan 0.000 0.493 135 K N -0.550 119.795 120.400 -0.091 0.000 2.536 135 K HA 0.524 4.850 4.320 0.010 0.000 0.269 135 K C -1.488 175.035 176.600 -0.129 0.000 0.965 135 K CA -0.967 55.264 56.287 -0.094 0.000 0.860 135 K CB 3.197 35.656 32.500 -0.068 0.000 1.423 135 K HN -0.205 nan 8.250 nan 0.000 0.438 136 V N 3.465 123.297 119.914 -0.136 0.000 2.350 136 V HA 0.438 4.564 4.120 0.010 0.000 0.285 136 V C -0.554 175.447 176.094 -0.155 0.000 1.014 136 V CA -0.656 61.536 62.300 -0.180 0.000 0.831 136 V CB 0.947 32.626 31.823 -0.240 0.000 1.000 136 V HN 0.562 nan 8.190 nan 0.000 0.433 137 I N 5.362 125.832 120.570 -0.167 0.000 2.362 137 I HA 0.497 4.673 4.170 0.010 0.000 0.289 137 I C -0.565 175.386 176.117 -0.277 0.000 0.994 137 I CA -0.793 60.397 61.300 -0.183 0.000 1.158 137 I CB 2.019 39.930 38.000 -0.148 0.000 1.315 137 I HN 0.250 nan 8.210 nan 0.000 0.451 138 V N 5.071 124.757 119.914 -0.381 0.000 2.384 138 V HA 0.398 4.524 4.120 0.010 0.000 0.287 138 V C -0.001 175.773 176.094 -0.534 0.000 1.020 138 V CA -0.361 61.535 62.300 -0.672 0.000 0.850 138 V CB 1.783 32.930 31.823 -1.126 0.000 0.987 138 V HN 0.725 nan 8.190 nan 0.000 0.436 139 T N 6.341 120.607 114.554 -0.480 0.000 2.770 139 T HA 0.661 5.017 4.350 0.010 0.000 0.283 139 T C -0.454 174.066 174.700 -0.300 0.000 0.988 139 T CA -0.171 61.740 62.100 -0.315 0.000 0.957 139 T CB 0.976 69.712 68.868 -0.220 0.000 0.930 139 T HN 0.312 nan 8.240 nan 0.000 0.443 140 I N 6.035 126.473 120.570 -0.219 0.000 2.330 140 I HA 0.308 4.484 4.170 0.010 0.000 0.289 140 I C -1.859 174.210 176.117 -0.079 0.000 1.001 140 I CA -2.540 58.679 61.300 -0.135 0.000 1.193 140 I CB 1.600 39.560 38.000 -0.067 0.000 1.345 140 I HN 0.332 nan 8.210 nan 0.000 0.461 141 P HA 0.106 nan 4.420 nan 0.000 0.232 141 P C -0.730 176.555 177.300 -0.026 0.000 1.738 141 P CA 0.233 63.301 63.100 -0.053 0.000 0.948 141 P CB -0.121 31.540 31.700 -0.065 0.000 1.943 142 E N 0.166 120.358 120.200 -0.013 0.000 2.413 142 E HA 0.089 4.445 4.350 0.010 0.000 0.277 142 E C -0.185 176.420 176.600 0.009 0.000 0.958 142 E CA -0.587 55.816 56.400 0.006 0.000 0.779 142 E CB 1.207 30.927 29.700 0.033 0.000 1.278 142 E HN -0.042 nan 8.360 nan 0.000 0.456 143 D N -0.424 119.983 120.400 0.011 0.000 2.317 143 D HA -0.010 4.636 4.640 0.010 0.000 0.211 143 D C 0.211 176.531 176.300 0.032 0.000 0.966 143 D CA 0.491 54.499 54.000 0.013 0.000 0.876 143 D CB 0.332 41.135 40.800 0.004 0.000 0.927 143 D HN 0.066 nan 8.370 nan 0.000 0.519 144 S N -1.193 114.537 115.700 0.050 0.000 2.599 144 S HA 0.718 5.194 4.470 0.010 0.000 0.287 144 S C -1.264 173.395 174.600 0.098 0.000 1.105 144 S CA -0.799 57.444 58.200 0.072 0.000 0.899 144 S CB 2.647 65.892 63.200 0.075 0.000 1.100 144 S HN 0.083 nan 8.310 nan 0.000 0.482 145 V N 1.747 121.735 119.914 0.123 0.000 3.174 145 V HA 0.500 4.626 4.120 0.010 0.000 0.280 145 V C -2.143 174.054 176.094 0.171 0.000 1.554 145 V CA -0.789 61.608 62.300 0.162 0.000 1.016 145 V CB 2.192 34.137 31.823 0.203 0.000 1.197 145 V HN 1.052 nan 8.190 nan 0.000 0.453 146 E N 4.747 125.032 120.200 0.142 0.000 2.199 146 E HA 0.752 5.108 4.350 0.010 0.000 0.265 146 E C -1.330 175.271 176.600 0.001 0.000 0.882 146 E CA -0.604 55.793 56.400 -0.004 0.000 0.759 146 E CB 2.077 31.736 29.700 -0.069 0.000 1.148 146 E HN 0.718 nan 8.360 nan 0.000 0.412 147 F N 0.386 120.137 119.950 -0.332 0.000 2.640 147 F HA 0.708 5.241 4.527 0.010 0.000 0.324 147 F C -1.607 173.893 175.800 -0.500 0.000 1.077 147 F CA -1.461 56.286 58.000 -0.422 0.000 0.965 147 F CB 1.052 39.627 39.000 -0.708 0.000 1.351 147 F HN 0.302 nan 8.300 nan 0.000 0.487 148 Y N 0.347 120.575 120.300 -0.121 0.000 2.462 148 Y HA 0.664 5.220 4.550 0.010 0.000 0.346 148 Y C -0.764 175.099 175.900 -0.061 0.000 0.976 148 Y CA -1.659 56.392 58.100 -0.081 0.000 1.044 148 Y CB 2.101 40.600 38.460 0.064 0.000 1.230 148 Y HN 0.548 nan 8.280 nan 0.000 0.455 149 V N 4.985 124.940 119.914 0.069 0.000 2.347 149 V HA 0.402 4.528 4.120 0.010 0.000 0.280 149 V C -0.256 175.832 176.094 -0.009 0.000 1.021 149 V CA -0.704 61.539 62.300 -0.095 0.000 0.847 149 V CB 0.860 32.665 31.823 -0.029 0.000 0.990 149 V HN 0.578 nan 8.190 nan 0.000 0.444 150 I N 4.516 124.997 120.570 -0.148 0.000 2.330 150 I HA 0.380 4.556 4.170 0.010 0.000 0.286 150 I C 0.311 176.370 176.117 -0.096 0.000 1.025 150 I CA -0.610 60.642 61.300 -0.080 0.000 1.197 150 I CB 1.153 39.111 38.000 -0.069 0.000 1.358 150 I HN 0.494 nan 8.210 nan 0.000 0.467 151 E N 4.030 124.208 120.200 -0.036 0.000 2.404 151 E HA 0.168 4.524 4.350 0.010 0.000 0.261 151 E C 0.585 177.164 176.600 -0.036 0.000 1.074 151 E CA 0.064 56.454 56.400 -0.018 0.000 0.917 151 E CB 1.314 31.026 29.700 0.020 0.000 0.965 151 E HN 0.767 nan 8.360 nan 0.000 0.433 152 G N 2.021 110.806 108.800 -0.026 0.000 2.992 152 G HA2 0.038 4.004 3.960 0.010 0.000 0.195 152 G HA3 0.038 4.004 3.960 0.010 0.000 0.195 152 G C -1.410 173.472 174.900 -0.029 0.000 2.032 152 G CA -0.066 45.015 45.100 -0.032 0.000 0.831 152 G HN 0.436 nan 8.290 nan 0.000 0.647 153 P HA 0.121 nan 4.420 nan 0.000 0.240 153 P C 0.398 177.682 177.300 -0.028 0.000 1.190 153 P CA 0.208 63.300 63.100 -0.014 0.000 0.781 153 P CB 0.439 32.137 31.700 -0.003 0.000 0.931 154 R N -0.194 120.270 120.500 -0.060 0.000 2.531 154 R HA 0.328 4.674 4.340 0.010 0.000 0.273 154 R C 1.753 177.973 176.300 -0.134 0.000 1.070 154 R CA -0.562 55.473 56.100 -0.108 0.000 1.112 154 R CB 0.851 31.058 30.300 -0.154 0.000 1.049 154 R HN -0.013 nan 8.270 nan 0.000 0.508 155 I N 1.263 121.721 120.570 -0.187 0.000 2.264 155 I HA -0.302 3.874 4.170 0.010 0.000 0.248 155 I C 2.368 178.344 176.117 -0.235 0.000 1.111 155 I CA 1.437 62.632 61.300 -0.175 0.000 1.382 155 I CB -0.202 37.692 38.000 -0.176 0.000 1.060 155 I HN 0.740 nan 8.210 nan 0.000 0.418 156 E N 1.016 120.956 120.200 -0.433 0.000 2.153 156 E HA -0.253 4.104 4.350 0.010 0.000 0.194 156 E C 1.569 178.110 176.600 -0.098 0.000 0.988 156 E CA 1.383 57.608 56.400 -0.291 0.000 0.811 156 E CB 0.109 29.557 29.700 -0.420 0.000 0.746 156 E HN 0.442 nan 8.360 nan 0.000 0.466 157 D N -0.078 120.260 120.400 -0.103 0.000 2.144 157 D HA -0.129 4.517 4.640 0.010 0.000 0.200 157 D C 2.062 178.340 176.300 -0.037 0.000 0.978 157 D CA 0.877 54.846 54.000 -0.051 0.000 0.833 157 D CB -0.062 40.704 40.800 -0.056 0.000 0.961 157 D HN 0.136 nan 8.370 nan 0.000 0.470 158 V N 1.485 121.371 119.914 -0.047 0.000 2.295 158 V HA -0.212 3.915 4.120 0.010 0.000 0.246 158 V C 2.689 178.777 176.094 -0.010 0.000 1.049 158 V CA 1.152 63.428 62.300 -0.041 0.000 1.024 158 V CB -0.484 31.306 31.823 -0.054 0.000 0.648 158 V HN 0.188 nan 8.190 nan 0.000 0.447 159 L N -0.419 120.811 121.223 0.012 0.000 2.131 159 L HA -0.175 4.171 4.340 0.010 0.000 0.210 159 L C 2.584 179.490 176.870 0.060 0.000 1.092 159 L CA 1.522 56.398 54.840 0.060 0.000 0.759 159 L CB -0.616 41.504 42.059 0.101 0.000 0.903 159 L HN 0.429 nan 8.230 nan 0.000 0.435 160 E N 0.308 120.537 120.200 0.048 0.000 2.047 160 E HA -0.214 4.142 4.350 0.010 0.000 0.191 160 E C 2.186 178.748 176.600 -0.063 0.000 0.987 160 E CA 1.105 57.510 56.400 0.008 0.000 0.799 160 E CB 0.011 29.733 29.700 0.037 0.000 0.752 160 E HN 0.442 nan 8.360 nan 0.000 0.449 161 K N 0.214 120.580 120.400 -0.057 0.000 2.057 161 K HA -0.190 4.136 4.320 0.010 0.000 0.207 161 K C 2.197 178.703 176.600 -0.157 0.000 1.049 161 K CA 1.295 57.523 56.287 -0.099 0.000 0.931 161 K CB -0.323 32.130 32.500 -0.078 0.000 0.714 161 K HN 0.152 nan 8.250 nan 0.000 0.440 162 Y N 2.319 122.473 120.300 -0.243 0.000 2.128 162 Y HA -0.249 4.307 4.550 0.011 0.000 0.284 162 Y C 2.218 177.870 175.900 -0.414 0.000 1.154 162 Y CA 1.834 59.714 58.100 -0.366 0.000 1.149 162 Y CB -0.570 37.676 38.460 -0.355 0.000 0.976 162 Y HN -0.053 nan 8.280 nan 0.000 0.505 163 T N -0.060 114.260 114.554 -0.390 0.000 2.821 163 T HA -0.184 4.172 4.350 0.010 0.000 0.267 163 T C 1.603 176.048 174.700 -0.425 0.000 1.046 163 T CA 1.520 63.352 62.100 -0.448 0.000 1.139 163 T CB -0.254 68.473 68.868 -0.235 0.000 0.871 163 T HN 0.403 nan 8.240 nan 0.000 0.454 164 E N 0.993 120.999 120.200 -0.322 0.000 2.077 164 E HA -0.045 4.311 4.350 0.010 0.000 0.193 164 E C 2.013 178.422 176.600 -0.319 0.000 0.989 164 E CA 0.830 57.074 56.400 -0.261 0.000 0.800 164 E CB -0.465 29.122 29.700 -0.189 0.000 0.746 164 E HN 0.385 nan 8.360 nan 0.000 0.452 165 L N 0.165 121.121 121.223 -0.444 0.000 2.023 165 L HA -0.115 4.231 4.340 0.010 0.000 0.205 165 L C 2.317 178.764 176.870 -0.705 0.000 1.073 165 L CA 2.126 56.652 54.840 -0.524 0.000 0.745 165 L CB -0.665 41.000 42.059 -0.657 0.000 0.900 165 L HN 0.449 nan 8.230 nan 0.000 0.435 166 T N -3.261 110.649 114.554 -1.073 0.000 3.067 166 T HA 0.320 4.676 4.350 0.010 0.000 0.257 166 T C 0.753 175.121 174.700 -0.553 0.000 1.105 166 T CA 0.379 61.769 62.100 -1.183 0.000 1.104 166 T CB 0.364 68.287 68.868 -1.574 0.000 0.925 166 T HN 0.528 nan 8.240 nan 0.000 0.498 167 G N 1.187 109.694 108.800 -0.489 0.000 2.653 167 G HA2 0.200 4.166 3.960 0.010 0.000 0.656 167 G HA3 0.200 4.166 3.960 0.010 0.000 0.656 167 G C -1.275 173.418 174.900 -0.345 0.000 1.419 167 G CA -1.205 43.686 45.100 -0.348 0.000 0.862 167 G HN 0.239 nan 8.290 nan 0.000 0.639 168 K N 1.412 121.653 120.400 -0.265 0.000 2.237 168 K HA 0.420 4.747 4.320 0.010 0.000 0.270 168 K C -2.256 174.216 176.600 -0.213 0.000 1.015 168 K CA -1.544 54.605 56.287 -0.229 0.000 0.949 168 K CB 1.064 33.462 32.500 -0.169 0.000 0.976 168 K HN 0.254 nan 8.250 nan 0.000 0.472 169 P HA 0.004 nan 4.420 nan 0.000 0.268 169 P C -0.329 176.986 177.300 0.026 0.000 1.205 169 P CA -0.208 62.795 63.100 -0.162 0.000 0.771 169 P CB 0.174 31.631 31.700 -0.406 0.000 0.858 170 F N 2.635 122.576 119.950 -0.015 0.000 2.444 170 F HA 0.372 4.905 4.527 0.010 0.000 0.331 170 F C -0.300 175.654 175.800 0.255 0.000 1.167 170 F CA -1.267 56.800 58.000 0.110 0.000 1.262 170 F CB -0.231 38.887 39.000 0.196 0.000 1.196 170 F HN 0.069 nan 8.300 nan 0.000 0.583 171 L N 5.679 126.946 121.223 0.074 0.000 2.259 171 L HA 0.530 4.876 4.340 0.010 0.000 0.288 171 L C -2.382 174.456 176.870 -0.053 0.000 1.051 171 L CA -2.330 52.474 54.840 -0.059 0.000 0.824 171 L CB 0.135 42.208 42.059 0.022 0.000 1.206 171 L HN 0.568 nan 8.230 nan 0.000 0.429 172 P HA 0.442 nan 4.420 nan 0.000 0.278 172 P C -2.923 174.455 177.300 0.130 0.000 1.266 172 P CA -1.789 61.296 63.100 -0.025 0.000 0.807 172 P CB 0.282 31.912 31.700 -0.117 0.000 1.094 173 P HA 0.131 nan 4.420 nan 0.000 0.274 173 P C 1.045 178.161 177.300 -0.307 0.000 1.237 173 P CA -0.269 62.696 63.100 -0.225 0.000 0.793 173 P CB 0.811 32.148 31.700 -0.603 0.000 0.977 174 M N 2.427 121.717 119.600 -0.517 0.000 2.202 174 M HA -0.100 4.386 4.480 0.010 0.000 0.262 174 M C 1.673 177.891 176.300 -0.136 0.000 1.063 174 M CA 1.817 56.653 55.300 -0.773 0.000 1.097 174 M CB -0.466 31.525 32.600 -1.014 0.000 1.382 174 M HN 0.470 nan 8.290 nan 0.000 0.413 175 W N -0.242 121.032 121.300 -0.042 0.000 2.525 175 W HA 0.052 4.718 4.660 0.010 0.000 0.259 175 W C 1.497 178.010 176.519 -0.009 0.000 1.253 175 W CA 0.659 58.010 57.345 0.009 0.000 1.262 175 W CB -1.183 28.266 29.460 -0.020 0.000 1.122 175 W HN 0.334 nan 8.180 nan 0.000 0.607 176 A N 0.566 123.151 122.820 -0.392 0.000 2.121 176 A HA -0.026 4.300 4.320 0.010 0.000 0.218 176 A C 1.238 178.644 177.584 -0.296 0.000 1.154 176 A CA 0.759 52.459 52.037 -0.561 0.000 0.679 176 A CB -1.127 17.421 19.000 -0.753 0.000 0.795 176 A HN 0.280 nan 8.150 nan 0.000 0.458 177 F N -0.445 119.535 119.950 0.050 0.000 2.664 177 F HA 0.316 4.848 4.527 0.010 0.000 0.303 177 F C 1.612 177.456 175.800 0.074 0.000 1.092 177 F CA -0.326 57.760 58.000 0.143 0.000 1.305 177 F CB -0.182 38.880 39.000 0.104 0.000 1.054 177 F HN 0.182 nan 8.300 nan 0.000 0.565 178 G N -1.035 107.910 108.800 0.241 0.000 2.563 178 G HA2 0.061 4.027 3.960 0.010 0.000 0.283 178 G HA3 0.061 4.027 3.960 0.010 0.000 0.283 178 G C -1.379 173.676 174.900 0.258 0.000 1.309 178 G CA -0.340 44.888 45.100 0.213 0.000 1.022 178 G HN 0.094 nan 8.290 nan 0.000 0.501 179 Y N 1.278 121.704 120.300 0.211 0.000 2.480 179 Y HA 0.420 4.977 4.550 0.011 0.000 0.341 179 Y C 0.037 176.071 175.900 0.223 0.000 1.031 179 Y CA -1.166 57.113 58.100 0.298 0.000 1.295 179 Y CB 0.293 39.006 38.460 0.423 0.000 1.162 179 Y HN 0.078 nan 8.280 nan 0.000 0.523 180 M N 8.933 128.485 119.600 -0.080 0.000 2.336 180 M HA 0.408 4.894 4.480 0.010 0.000 0.342 180 M C -0.494 175.576 176.300 -0.383 0.000 1.128 180 M CA -0.760 54.435 55.300 -0.175 0.000 1.016 180 M CB 1.338 33.895 32.600 -0.073 0.000 1.665 180 M HN 0.661 nan 8.290 nan 0.000 0.445 181 I N -0.449 119.988 120.570 -0.221 0.000 2.493 181 I HA 0.884 5.060 4.170 0.010 0.000 0.298 181 I C -0.271 175.961 176.117 0.192 0.000 0.998 181 I CA -0.396 60.846 61.300 -0.097 0.000 1.137 181 I CB 2.093 40.046 38.000 -0.078 0.000 1.310 181 I HN 0.696 nan 8.210 nan 0.000 0.445 182 S N 4.388 120.235 115.700 0.244 0.000 2.615 182 S HA 0.737 5.213 4.470 0.010 0.000 0.269 182 S C -1.141 173.530 174.600 0.118 0.000 1.161 182 S CA -0.758 57.614 58.200 0.287 0.000 0.817 182 S CB 2.148 65.300 63.200 -0.079 0.000 1.131 182 S HN 0.992 nan 8.310 nan 0.000 0.467 183 R N 0.631 121.134 120.500 0.005 0.000 2.728 183 R HA 0.347 4.693 4.340 0.010 0.000 0.274 183 R C -2.406 174.008 176.300 0.190 0.000 1.032 183 R CA -0.586 55.384 56.100 -0.218 0.000 0.866 183 R CB 0.907 30.614 30.300 -0.988 0.000 1.263 183 R HN 0.694 nan 8.270 nan 0.000 0.475 184 Y N 1.837 122.135 120.300 -0.002 0.000 2.919 184 Y HA 0.576 5.132 4.550 0.010 0.000 0.341 184 Y C -1.615 174.330 175.900 0.076 0.000 1.045 184 Y CA -0.519 57.706 58.100 0.207 0.000 1.218 184 Y CB 0.418 39.060 38.460 0.303 0.000 1.137 184 Y HN 0.525 nan 8.280 nan 0.000 0.577 185 S N 2.598 118.313 115.700 0.025 0.000 2.685 185 S HA 0.538 5.014 4.470 0.010 0.000 0.282 185 S C -1.919 172.853 174.600 0.286 0.000 1.159 185 S CA -0.624 57.737 58.200 0.270 0.000 0.833 185 S CB 1.292 64.778 63.200 0.475 0.000 1.151 185 S HN 0.236 nan 8.310 nan 0.000 0.485 186 Y N 1.927 122.523 120.300 0.493 0.000 2.328 186 Y HA 0.645 5.201 4.550 0.010 0.000 0.337 186 Y C -0.214 176.048 175.900 0.604 0.000 1.008 186 Y CA -0.624 57.711 58.100 0.391 0.000 1.129 186 Y CB 0.533 39.187 38.460 0.323 0.000 1.185 186 Y HN 0.698 nan 8.280 nan 0.000 0.476 187 Y N 2.295 122.780 120.300 0.309 0.000 2.841 187 Y HA 0.562 5.118 4.550 0.010 0.000 0.373 187 Y C -3.326 172.575 175.900 0.001 0.000 1.170 187 Y CA -2.722 55.472 58.100 0.156 0.000 1.196 187 Y CB 0.028 38.630 38.460 0.236 0.000 1.433 187 Y HN 0.326 nan 8.280 nan 0.000 0.479 188 P HA 0.096 nan 4.420 nan 0.000 0.286 188 P C 0.313 177.423 177.300 -0.317 0.000 1.293 188 P CA 0.194 63.164 63.100 -0.217 0.000 0.770 188 P CB 0.961 32.556 31.700 -0.175 0.000 1.206 189 Q N -0.349 119.065 119.800 -0.645 0.000 2.197 189 Q HA -0.229 4.117 4.340 0.010 0.000 0.207 189 Q C 0.960 176.907 176.000 -0.089 0.000 0.984 189 Q CA 1.929 57.573 55.803 -0.265 0.000 0.869 189 Q CB -0.699 27.920 28.738 -0.198 0.000 0.906 189 Q HN 0.304 nan 8.270 nan 0.000 0.426 190 D N 0.877 121.212 120.400 -0.108 0.000 2.144 190 D HA -0.094 4.552 4.640 0.010 0.000 0.200 190 D C 1.767 178.037 176.300 -0.051 0.000 0.978 190 D CA 0.927 54.888 54.000 -0.066 0.000 0.833 190 D CB -0.025 40.737 40.800 -0.063 0.000 0.961 190 D HN 0.224 nan 8.370 nan 0.000 0.470 191 K N 0.680 121.047 120.400 -0.055 0.000 2.148 191 K HA -0.031 4.295 4.320 0.010 0.000 0.204 191 K C 2.218 178.793 176.600 -0.042 0.000 1.050 191 K CA 0.200 56.460 56.287 -0.044 0.000 0.942 191 K CB -0.405 32.060 32.500 -0.057 0.000 0.724 191 K HN 0.095 nan 8.250 nan 0.000 0.446 192 V N 1.118 121.032 119.914 -0.001 0.000 2.295 192 V HA -0.213 3.913 4.120 0.010 0.000 0.246 192 V C 2.471 178.533 176.094 -0.054 0.000 1.049 192 V CA 1.503 63.799 62.300 -0.007 0.000 1.024 192 V CB -0.442 31.468 31.823 0.144 0.000 0.648 192 V HN -0.028 nan 8.190 nan 0.000 0.447 193 V N -0.279 119.616 119.914 -0.031 0.000 2.427 193 V HA -0.227 3.900 4.120 0.010 0.000 0.248 193 V C 2.364 178.427 176.094 -0.051 0.000 1.051 193 V CA 1.846 64.121 62.300 -0.041 0.000 1.048 193 V CB -0.704 31.097 31.823 -0.036 0.000 0.666 193 V HN 0.599 nan 8.190 nan 0.000 0.456 194 E N 0.037 120.208 120.200 -0.048 0.000 2.058 194 E HA -0.261 4.096 4.350 0.010 0.000 0.194 194 E C 2.141 178.708 176.600 -0.056 0.000 0.997 194 E CA 1.489 57.864 56.400 -0.042 0.000 0.801 194 E CB -0.257 29.426 29.700 -0.029 0.000 0.746 194 E HN 0.414 nan 8.360 nan 0.000 0.450 195 L N 0.653 121.824 121.223 -0.085 0.000 2.017 195 L HA -0.151 4.195 4.340 0.010 0.000 0.208 195 L C 2.222 179.014 176.870 -0.130 0.000 1.073 195 L CA 1.372 56.137 54.840 -0.125 0.000 0.745 195 L CB -0.357 41.564 42.059 -0.229 0.000 0.894 195 L HN -0.045 nan 8.230 nan 0.000 0.432 196 V N -0.070 119.774 119.914 -0.117 0.000 2.332 196 V HA -0.302 3.825 4.120 0.010 0.000 0.248 196 V C 2.320 178.386 176.094 -0.046 0.000 1.055 196 V CA 1.979 64.232 62.300 -0.078 0.000 1.038 196 V CB -0.792 30.994 31.823 -0.061 0.000 0.651 196 V HN 0.472 nan 8.190 nan 0.000 0.450 197 D N -0.007 120.366 120.400 -0.045 0.000 2.097 197 D HA -0.119 4.527 4.640 0.010 0.000 0.195 197 D C 2.083 178.368 176.300 -0.026 0.000 0.989 197 D CA 1.418 55.401 54.000 -0.030 0.000 0.827 197 D CB -0.157 40.625 40.800 -0.030 0.000 0.966 197 D HN 0.407 nan 8.370 nan 0.000 0.456 198 I N 0.469 121.011 120.570 -0.046 0.000 2.226 198 I HA -0.246 3.930 4.170 0.010 0.000 0.245 198 I C 2.466 178.567 176.117 -0.026 0.000 1.100 198 I CA 0.652 61.919 61.300 -0.055 0.000 1.374 198 I CB -0.205 37.727 38.000 -0.114 0.000 1.057 198 I HN -0.005 nan 8.210 nan 0.000 0.413 199 M N 0.231 119.811 119.600 -0.034 0.000 2.080 199 M HA -0.250 4.236 4.480 0.010 0.000 0.260 199 M C 2.355 178.763 176.300 0.180 0.000 1.068 199 M CA 1.985 57.322 55.300 0.062 0.000 1.109 199 M CB -1.137 31.473 32.600 0.017 0.000 1.342 199 M HN 0.336 nan 8.290 nan 0.000 0.405 200 Q N -0.445 119.408 119.800 0.089 0.000 2.079 200 Q HA -0.180 4.166 4.340 0.010 0.000 0.200 200 Q C 2.103 178.128 176.000 0.042 0.000 0.974 200 Q CA 1.281 57.126 55.803 0.069 0.000 0.840 200 Q CB -0.258 28.495 28.738 0.026 0.000 0.898 200 Q HN 0.485 nan 8.270 nan 0.000 0.430 201 K N 1.323 121.741 120.400 0.029 0.000 2.097 201 K HA -0.167 4.159 4.320 0.010 0.000 0.206 201 K C 1.149 177.759 176.600 0.017 0.000 1.049 201 K CA 1.180 57.473 56.287 0.011 0.000 0.933 201 K CB 0.154 32.655 32.500 0.002 0.000 0.717 201 K HN 0.162 nan 8.250 nan 0.000 0.442 202 E N -0.919 119.319 120.200 0.063 0.000 2.445 202 E HA 0.039 4.395 4.350 0.010 0.000 0.189 202 E C 0.379 176.953 176.600 -0.042 0.000 1.069 202 E CA 0.341 56.782 56.400 0.068 0.000 0.871 202 E CB 0.451 30.255 29.700 0.172 0.000 0.991 202 E HN 0.627 nan 8.360 nan 0.000 0.481 203 G N 1.092 109.854 108.800 -0.063 0.000 2.157 203 G HA2 -0.264 3.702 3.960 0.010 0.000 0.239 203 G HA3 -0.264 3.702 3.960 0.010 0.000 0.239 203 G C -0.115 174.606 174.900 -0.299 0.000 0.982 203 G CA -0.433 44.543 45.100 -0.206 0.000 0.650 203 G HN 0.191 nan 8.290 nan 0.000 0.527 204 F N 1.069 121.038 119.950 0.031 0.000 2.411 204 F HA 0.538 5.071 4.527 0.009 0.000 0.355 204 F C 1.066 176.938 175.800 0.121 0.000 1.117 204 F CA -0.757 57.307 58.000 0.107 0.000 1.139 204 F CB 1.160 40.273 39.000 0.188 0.000 1.120 204 F HN 0.035 nan 8.300 nan 0.000 0.493 205 R N 3.590 124.240 120.500 0.251 0.000 2.248 205 R HA 0.423 4.769 4.340 0.010 0.000 0.337 205 R C -1.416 175.090 176.300 0.342 0.000 1.085 205 R CA -0.239 55.928 56.100 0.111 0.000 0.934 205 R CB 0.273 30.395 30.300 -0.296 0.000 1.034 205 R HN 0.526 nan 8.270 nan 0.000 0.465 206 V N 5.153 125.208 119.914 0.234 0.000 2.383 206 V HA 0.217 4.343 4.120 0.010 0.000 0.275 206 V C 1.007 177.179 176.094 0.131 0.000 1.036 206 V CA -0.010 62.400 62.300 0.182 0.000 0.889 206 V CB 1.163 33.019 31.823 0.056 0.000 0.985 206 V HN 0.986 nan 8.190 nan 0.000 0.459 207 A N 4.055 126.987 122.820 0.186 0.000 1.935 207 A HA 0.577 4.903 4.320 0.010 0.000 0.214 207 A C 1.102 178.697 177.584 0.018 0.000 1.178 207 A CA 1.083 53.211 52.037 0.152 0.000 0.640 207 A CB -0.064 19.110 19.000 0.290 0.000 0.825 207 A HN 1.113 nan 8.150 nan 0.000 0.447 208 G N -1.881 106.936 108.800 0.027 0.000 2.646 208 G HA2 0.533 4.499 3.960 0.010 0.000 0.291 208 G HA3 0.533 4.499 3.960 0.010 0.000 0.291 208 G C -1.216 173.722 174.900 0.064 0.000 1.445 208 G CA 0.143 45.227 45.100 -0.026 0.000 0.814 208 G HN 1.152 nan 8.290 nan 0.000 0.495 209 V N -1.930 118.021 119.914 0.062 0.000 2.680 209 V HA 0.883 5.009 4.120 0.010 0.000 0.309 209 V C -1.166 175.078 176.094 0.250 0.000 1.052 209 V CA -1.289 61.138 62.300 0.211 0.000 0.908 209 V CB 1.491 33.403 31.823 0.148 0.000 1.001 209 V HN 0.512 nan 8.190 nan 0.000 0.431 210 F N 4.052 124.109 119.950 0.178 0.000 2.404 210 F HA 0.742 5.276 4.527 0.011 0.000 0.339 210 F C -0.109 175.933 175.800 0.402 0.000 1.105 210 F CA -1.076 57.066 58.000 0.237 0.000 1.087 210 F CB 1.771 40.793 39.000 0.037 0.000 1.143 210 F HN 0.351 nan 8.300 nan 0.000 0.491 211 L N 3.957 125.506 121.223 0.544 0.000 2.276 211 L HA 0.322 4.668 4.340 0.010 0.000 0.286 211 L C 0.046 177.325 176.870 0.683 0.000 1.024 211 L CA -0.314 54.854 54.840 0.545 0.000 0.826 211 L CB 0.477 42.681 42.059 0.241 0.000 1.211 211 L HN 0.517 nan 8.230 nan 0.000 0.422 212 D N 2.016 122.814 120.400 0.662 0.000 2.433 212 D HA 0.130 4.776 4.640 0.010 0.000 0.255 212 D C 1.705 178.197 176.300 0.320 0.000 1.226 212 D CA -0.278 54.009 54.000 0.479 0.000 1.015 212 D CB 1.023 42.173 40.800 0.583 0.000 1.091 212 D HN 0.546 nan 8.370 nan 0.000 0.527 213 I N -0.749 119.867 120.570 0.076 0.000 2.597 213 I HA -0.289 3.887 4.170 0.010 0.000 0.262 213 I C 1.190 177.233 176.117 -0.123 0.000 1.194 213 I CA 1.342 62.576 61.300 -0.111 0.000 1.437 213 I CB -0.553 37.394 38.000 -0.088 0.000 1.096 213 I HN 0.261 nan 8.210 nan 0.000 0.451 214 H N 0.550 119.618 119.070 -0.004 0.000 2.545 214 H HA -0.121 4.441 4.556 0.010 0.000 0.282 214 H C 1.789 177.063 175.328 -0.091 0.000 1.020 214 H CA 1.893 57.826 56.048 -0.192 0.000 1.243 214 H CB -0.385 29.040 29.762 -0.561 0.000 1.377 214 H HN 0.791 nan 8.280 nan 0.000 0.581 215 Y N -0.903 119.462 120.300 0.109 0.000 2.457 215 Y HA 0.128 4.684 4.550 0.010 0.000 0.292 215 Y C 0.603 176.513 175.900 0.016 0.000 1.125 215 Y CA -0.315 57.767 58.100 -0.030 0.000 1.254 215 Y CB -0.390 37.773 38.460 -0.496 0.000 1.012 215 Y HN -0.038 nan 8.280 nan 0.000 0.555 216 M N 1.342 120.624 119.600 -0.530 0.000 2.202 216 M HA 0.074 4.560 4.480 0.010 0.000 0.316 216 M C -0.508 175.719 176.300 -0.122 0.000 1.138 216 M CA -0.233 54.824 55.300 -0.404 0.000 1.151 216 M CB 0.323 32.559 32.600 -0.606 0.000 1.422 216 M HN 0.078 nan 8.290 nan 0.000 0.471 217 D N 0.397 120.728 120.400 -0.114 0.000 2.380 217 D HA 0.195 4.841 4.640 0.010 0.000 0.230 217 D C -0.409 175.746 176.300 -0.242 0.000 1.154 217 D CA 0.216 54.124 54.000 -0.153 0.000 0.859 217 D CB 0.283 41.029 40.800 -0.090 0.000 1.045 217 D HN 0.612 nan 8.370 nan 0.000 0.495 218 S N 3.003 118.504 115.700 -0.332 0.000 3.587 218 S HA -0.276 4.200 4.470 0.010 0.000 0.337 218 S C 0.077 174.483 174.600 -0.323 0.000 1.119 218 S CA 0.700 58.679 58.200 -0.368 0.000 0.976 218 S CB -1.882 61.205 63.200 -0.188 0.000 0.922 218 S HN 0.641 nan 8.310 nan 0.000 0.503 219 Y N -2.342 117.861 120.300 -0.163 0.000 4.668 219 Y HA -0.250 4.306 4.550 0.010 0.000 0.234 219 Y C 0.650 176.410 175.900 -0.234 0.000 1.056 219 Y CA 0.993 58.978 58.100 -0.191 0.000 2.025 219 Y CB -1.986 36.425 38.460 -0.082 0.000 1.613 219 Y HN 0.471 nan 8.280 nan 0.000 0.653 220 K N 1.409 121.679 120.400 -0.216 0.000 2.312 220 K HA 0.392 4.718 4.320 0.010 0.000 0.287 220 K C 0.458 176.928 176.600 -0.217 0.000 1.062 220 K CA -0.524 55.577 56.287 -0.310 0.000 0.934 220 K CB 0.614 32.830 32.500 -0.474 0.000 1.027 220 K HN 0.137 nan 8.250 nan 0.000 0.478 221 L N 4.024 125.143 121.223 -0.173 0.000 2.506 221 L HA -0.039 4.307 4.340 0.010 0.000 0.281 221 L C 0.090 176.685 176.870 -0.459 0.000 1.228 221 L CA 0.150 54.681 54.840 -0.515 0.000 0.850 221 L CB -0.380 41.297 42.059 -0.637 0.000 1.110 221 L HN 0.699 nan 8.230 nan 0.000 0.496 222 F N -0.047 119.533 119.950 -0.616 0.000 3.074 222 F HA -0.216 4.318 4.527 0.010 0.000 0.287 222 F C 0.608 176.290 175.800 -0.197 0.000 0.932 222 F CA 0.866 58.392 58.000 -0.790 0.000 0.995 222 F CB -2.635 36.113 39.000 -0.420 0.000 0.966 222 F HN 0.717 nan 8.300 nan 0.000 0.721 223 T N -4.407 110.090 114.554 -0.095 0.000 2.864 223 T HA 0.726 5.082 4.350 0.010 0.000 0.299 223 T C -0.884 173.862 174.700 0.077 0.000 1.166 223 T CA -1.007 61.172 62.100 0.133 0.000 1.007 223 T CB 2.038 70.977 68.868 0.120 0.000 1.219 223 T HN 0.188 nan 8.240 nan 0.000 0.506 224 W N 0.987 122.479 121.300 0.319 0.000 2.632 224 W HA 0.444 5.110 4.660 0.010 0.000 0.328 224 W C 0.396 177.073 176.519 0.264 0.000 1.044 224 W CA -0.818 56.732 57.345 0.342 0.000 1.225 224 W CB 1.080 30.723 29.460 0.304 0.000 1.396 224 W HN 0.768 nan 8.180 nan 0.000 0.499 225 H N 6.123 125.494 119.070 0.502 0.000 3.091 225 H HA -0.009 4.553 4.556 0.010 0.000 0.289 225 H C -1.243 174.241 175.328 0.260 0.000 0.995 225 H CA -0.600 55.641 56.048 0.322 0.000 1.461 225 H CB 1.207 31.198 29.762 0.381 0.000 1.510 225 H HN 0.198 nan 8.280 nan 0.000 0.546 226 P HA -0.182 nan 4.420 nan 0.000 0.219 226 P C 0.340 177.434 177.300 -0.343 0.000 1.146 226 P CA 1.444 64.370 63.100 -0.291 0.000 0.808 226 P CB 0.100 31.421 31.700 -0.632 0.000 0.779 227 Y N -0.832 119.709 120.300 0.402 0.000 2.498 227 Y HA 0.268 4.824 4.550 0.010 0.000 0.259 227 Y C 2.709 178.751 175.900 0.237 0.000 1.086 227 Y CA 0.107 58.392 58.100 0.308 0.000 1.287 227 Y CB -0.344 38.294 38.460 0.297 0.000 1.146 227 Y HN -0.201 nan 8.280 nan 0.000 0.523 228 R N -0.929 119.830 120.500 0.430 0.000 2.156 228 R HA 0.148 4.494 4.340 0.010 0.000 0.207 228 R C -0.478 175.608 176.300 -0.355 0.000 1.040 228 R CA 0.761 56.851 56.100 -0.015 0.000 1.013 228 R CB 0.178 30.426 30.300 -0.088 0.000 0.931 228 R HN 0.101 nan 8.270 nan 0.000 0.465 229 F N 0.734 120.857 119.950 0.289 0.000 2.564 229 F HA 0.297 4.830 4.527 0.010 0.000 0.329 229 F C -1.787 174.052 175.800 0.064 0.000 1.458 229 F CA -2.025 56.085 58.000 0.183 0.000 1.117 229 F CB 1.688 40.915 39.000 0.379 0.000 1.383 229 F HN -0.137 nan 8.300 nan 0.000 0.571 230 P HA -0.111 nan 4.420 nan 0.000 0.221 230 P C -0.125 177.152 177.300 -0.038 0.000 1.150 230 P CA 1.257 64.374 63.100 0.029 0.000 0.800 230 P CB 0.453 32.162 31.700 0.014 0.000 0.787 231 E N 0.479 120.631 120.200 -0.080 0.000 3.406 231 E HA 0.161 4.517 4.350 0.010 0.000 0.210 231 E C -1.809 174.639 176.600 -0.253 0.000 1.167 231 E CA -1.895 54.420 56.400 -0.141 0.000 1.132 231 E CB 0.847 30.487 29.700 -0.101 0.000 1.309 231 E HN 0.248 nan 8.360 nan 0.000 0.424 232 P HA -0.285 nan 4.420 nan 0.000 0.215 232 P C 1.377 178.356 177.300 -0.535 0.000 1.157 232 P CA 1.258 63.859 63.100 -0.831 0.000 0.874 232 P CB 0.385 31.081 31.700 -1.673 0.000 0.790 233 K N 0.605 120.779 120.400 -0.378 0.000 2.103 233 K HA -0.188 4.138 4.320 0.010 0.000 0.207 233 K C 2.375 178.843 176.600 -0.221 0.000 1.048 233 K CA 1.560 57.688 56.287 -0.265 0.000 0.930 233 K CB -0.229 32.160 32.500 -0.185 0.000 0.716 233 K HN -0.032 nan 8.250 nan 0.000 0.444 234 K N 0.592 120.875 120.400 -0.194 0.000 2.148 234 K HA -0.150 4.176 4.320 0.010 0.000 0.204 234 K C 2.157 178.665 176.600 -0.153 0.000 1.050 234 K CA 0.941 57.140 56.287 -0.146 0.000 0.942 234 K CB -0.063 32.368 32.500 -0.115 0.000 0.724 234 K HN 0.126 nan 8.250 nan 0.000 0.446 235 L N 1.434 122.547 121.223 -0.182 0.000 2.027 235 L HA -0.076 4.271 4.340 0.010 0.000 0.206 235 L C 1.929 178.676 176.870 -0.205 0.000 1.074 235 L CA 1.488 56.239 54.840 -0.148 0.000 0.745 235 L CB -0.223 41.771 42.059 -0.109 0.000 0.898 235 L HN 0.186 nan 8.230 nan 0.000 0.433 236 I N -0.215 120.177 120.570 -0.297 0.000 2.286 236 I HA -0.280 3.896 4.170 0.010 0.000 0.248 236 I C 1.897 177.715 176.117 -0.498 0.000 1.115 236 I CA 1.431 62.459 61.300 -0.454 0.000 1.392 236 I CB -0.573 37.160 38.000 -0.446 0.000 1.065 236 I HN 0.297 nan 8.210 nan 0.000 0.418 237 D N 0.747 120.980 120.400 -0.278 0.000 2.117 237 D HA -0.151 4.495 4.640 0.010 0.000 0.198 237 D C 2.172 178.408 176.300 -0.106 0.000 0.982 237 D CA 1.073 54.979 54.000 -0.157 0.000 0.828 237 D CB -0.117 40.619 40.800 -0.106 0.000 0.967 237 D HN 0.338 nan 8.370 nan 0.000 0.464 238 E N 0.052 120.185 120.200 -0.112 0.000 2.110 238 E HA -0.114 4.242 4.350 0.010 0.000 0.193 238 E C 2.257 178.820 176.600 -0.062 0.000 0.988 238 E CA 0.482 56.838 56.400 -0.074 0.000 0.804 238 E CB -0.069 29.589 29.700 -0.070 0.000 0.745 238 E HN 0.313 nan 8.360 nan 0.000 0.458 239 L N 0.075 121.240 121.223 -0.097 0.000 2.056 239 L HA -0.170 4.176 4.340 0.010 0.000 0.207 239 L C 2.343 179.229 176.870 0.027 0.000 1.078 239 L CA 1.263 56.068 54.840 -0.058 0.000 0.749 239 L CB -0.497 41.506 42.059 -0.093 0.000 0.901 239 L HN 0.244 nan 8.230 nan 0.000 0.433 240 H N -0.216 118.795 119.070 -0.099 0.000 2.423 240 H HA -0.115 4.447 4.556 0.010 0.000 0.297 240 H C 1.982 177.258 175.328 -0.087 0.000 1.075 240 H CA 0.695 56.678 56.048 -0.108 0.000 1.342 240 H CB 0.233 29.931 29.762 -0.106 0.000 1.395 240 H HN 0.255 nan 8.280 nan 0.000 0.530 241 K N 0.701 121.132 120.400 0.051 0.000 2.362 241 K HA -0.053 4.273 4.320 0.010 0.000 0.200 241 K C 1.469 178.062 176.600 -0.011 0.000 1.046 241 K CA 0.685 56.975 56.287 0.006 0.000 0.952 241 K CB 0.163 32.657 32.500 -0.010 0.000 0.753 241 K HN 0.276 nan 8.250 nan 0.000 0.466 242 R N 0.549 121.043 120.500 -0.010 0.000 2.427 242 R HA 0.095 4.441 4.340 0.010 0.000 0.262 242 R C -0.136 176.146 176.300 -0.031 0.000 0.943 242 R CA -0.067 56.020 56.100 -0.021 0.000 1.081 242 R CB -0.115 30.172 30.300 -0.022 0.000 1.166 242 R HN 0.266 nan 8.270 nan 0.000 0.534 243 N N 0.503 119.179 118.700 -0.039 0.000 2.758 243 N HA -0.162 4.584 4.740 0.010 0.000 0.248 243 N C -1.411 174.043 175.510 -0.094 0.000 1.076 243 N CA 0.001 53.004 53.050 -0.079 0.000 0.696 243 N CB -0.323 38.122 38.487 -0.070 0.000 0.979 243 N HN -0.058 nan 8.380 nan 0.000 0.550 244 V N 1.626 121.497 119.914 -0.071 0.000 2.487 244 V HA 0.379 4.505 4.120 0.010 0.000 0.298 244 V C 0.280 176.307 176.094 -0.111 0.000 1.028 244 V CA -0.852 61.396 62.300 -0.086 0.000 0.860 244 V CB 1.857 33.655 31.823 -0.042 0.000 0.991 244 V HN 0.082 nan 8.190 nan 0.000 0.427 245 K N 3.143 123.383 120.400 -0.266 0.000 2.168 245 K HA 0.509 4.835 4.320 0.010 0.000 0.258 245 K C -0.662 175.827 176.600 -0.186 0.000 1.010 245 K CA -0.543 55.524 56.287 -0.367 0.000 0.929 245 K CB 1.575 33.549 32.500 -0.876 0.000 0.998 245 K HN 0.460 nan 8.250 nan 0.000 0.479 246 L N 2.571 123.719 121.223 -0.125 0.000 2.349 246 L HA 0.417 4.763 4.340 0.010 0.000 0.278 246 L C -1.336 175.482 176.870 -0.086 0.000 0.996 246 L CA -0.486 54.303 54.840 -0.084 0.000 0.825 246 L CB 0.989 43.014 42.059 -0.057 0.000 1.243 246 L HN 0.411 nan 8.230 nan 0.000 0.412 247 I N 3.945 124.402 120.570 -0.189 0.000 2.378 247 I HA 0.555 4.731 4.170 0.010 0.000 0.291 247 I C 0.118 176.239 176.117 0.007 0.000 0.992 247 I CA -0.089 61.095 61.300 -0.193 0.000 1.154 247 I CB 2.124 39.620 38.000 -0.841 0.000 1.315 247 I HN 0.717 nan 8.210 nan 0.000 0.448 248 T N 4.230 118.902 114.554 0.196 0.000 2.823 248 T HA 0.651 5.008 4.350 0.010 0.000 0.279 248 T C -0.114 174.831 174.700 0.409 0.000 0.998 248 T CA -0.676 61.583 62.100 0.264 0.000 0.994 248 T CB 1.347 70.317 68.868 0.171 0.000 0.960 248 T HN 0.458 nan 8.240 nan 0.000 0.448 249 I N 2.813 123.652 120.570 0.448 0.000 2.696 249 I HA 0.481 4.657 4.170 0.010 0.000 0.284 249 I C -1.014 175.122 176.117 0.032 0.000 1.129 249 I CA -0.423 60.946 61.300 0.116 0.000 1.410 249 I CB 0.646 38.417 38.000 -0.382 0.000 1.399 249 I HN 0.507 nan 8.210 nan 0.000 0.579 250 V N 7.122 127.011 119.914 -0.040 0.000 2.532 250 V HA 0.305 4.431 4.120 0.010 0.000 0.294 250 V C -0.468 175.655 176.094 0.047 0.000 1.036 250 V CA -0.871 61.384 62.300 -0.076 0.000 0.876 250 V CB 1.444 33.261 31.823 -0.009 0.000 1.012 250 V HN 0.707 nan 8.190 nan 0.000 0.432 251 D N 2.472 122.904 120.400 0.052 0.000 2.447 251 D HA 0.252 4.898 4.640 0.010 0.000 0.265 251 D C 0.679 177.216 176.300 0.394 0.000 1.250 251 D CA -0.214 53.914 54.000 0.214 0.000 1.046 251 D CB 0.778 41.701 40.800 0.205 0.000 1.095 251 D HN 0.809 nan 8.370 nan 0.000 0.555 252 H N -1.811 117.404 119.070 0.242 0.000 2.652 252 H HA 0.279 4.841 4.556 0.010 0.000 0.274 252 H C 0.387 175.954 175.328 0.399 0.000 1.021 252 H CA -0.421 55.856 56.048 0.383 0.000 1.187 252 H CB -0.216 29.832 29.762 0.478 0.000 1.505 252 H HN 0.218 nan 8.280 nan 0.000 0.530 253 G N 2.245 110.990 108.800 -0.092 0.000 2.325 253 G HA2 0.458 4.424 3.960 0.010 0.000 0.298 253 G HA3 0.458 4.424 3.960 0.010 0.000 0.298 253 G C -0.439 174.374 174.900 -0.145 0.000 1.134 253 G CA -0.494 44.396 45.100 -0.351 0.000 0.876 253 G HN 0.188 nan 8.290 nan 0.000 0.452 254 I N 2.304 122.762 120.570 -0.187 0.000 2.312 254 I HA 0.264 4.440 4.170 0.010 0.000 0.290 254 I C 0.830 176.851 176.117 -0.160 0.000 1.008 254 I CA -0.821 60.513 61.300 0.056 0.000 1.226 254 I CB 1.300 39.427 38.000 0.212 0.000 1.371 254 I HN 0.534 nan 8.210 nan 0.000 0.468 255 R N 5.162 125.584 120.500 -0.129 0.000 2.484 255 R HA 0.160 4.506 4.340 0.010 0.000 0.293 255 R C -0.577 175.436 176.300 -0.478 0.000 1.023 255 R CA -0.183 55.716 56.100 -0.335 0.000 1.037 255 R CB 0.596 30.620 30.300 -0.460 0.000 0.951 255 R HN 0.428 nan 8.270 nan 0.000 0.418 256 V N 5.893 125.407 119.914 -0.666 0.000 2.242 256 V HA 0.022 4.148 4.120 0.010 0.000 0.242 256 V C 0.025 175.651 176.094 -0.780 0.000 1.240 256 V CA 0.452 62.075 62.300 -1.129 0.000 1.211 256 V CB -0.089 31.300 31.823 -0.723 0.000 1.338 256 V HN 0.688 nan 8.190 nan 0.000 0.499 257 D N 2.751 122.736 120.400 -0.692 0.000 2.593 257 D HA 0.224 4.870 4.640 0.010 0.000 0.251 257 D C 0.832 177.173 176.300 0.068 0.000 1.140 257 D CA -0.502 53.376 54.000 -0.203 0.000 0.855 257 D CB 2.154 42.901 40.800 -0.087 0.000 1.267 257 D HN 0.377 nan 8.370 nan 0.000 0.532 258 Q N 2.063 121.923 119.800 0.100 0.000 2.234 258 Q HA -0.126 4.220 4.340 0.010 0.000 0.206 258 Q C 0.403 176.529 176.000 0.210 0.000 0.980 258 Q CA 1.446 57.372 55.803 0.205 0.000 0.869 258 Q CB 0.138 28.946 28.738 0.118 0.000 0.912 258 Q HN 0.463 nan 8.270 nan 0.000 0.436 259 N N -1.120 117.690 118.700 0.185 0.000 2.282 259 N HA 0.039 4.785 4.740 0.010 0.000 0.240 259 N C -1.294 174.363 175.510 0.245 0.000 1.182 259 N CA -0.228 52.926 53.050 0.174 0.000 0.874 259 N CB 0.676 39.234 38.487 0.118 0.000 1.126 259 N HN 0.077 nan 8.380 nan 0.000 0.516 260 Y N 1.278 121.665 120.300 0.145 0.000 2.385 260 Y HA 0.299 4.855 4.550 0.010 0.000 0.341 260 Y C 1.384 177.420 175.900 0.228 0.000 0.965 260 Y CA -0.994 57.199 58.100 0.156 0.000 1.180 260 Y CB 0.768 39.298 38.460 0.116 0.000 1.139 260 Y HN -0.088 nan 8.280 nan 0.000 0.502 261 S N 5.874 121.532 115.700 -0.069 0.000 2.378 261 S HA -0.170 4.306 4.470 0.010 0.000 0.229 261 S C -0.742 173.788 174.600 -0.116 0.000 1.052 261 S CA 2.335 60.485 58.200 -0.083 0.000 1.084 261 S CB -0.724 62.448 63.200 -0.047 0.000 0.950 261 S HN 0.729 nan 8.310 nan 0.000 0.440 262 P HA -0.077 nan 4.420 nan 0.000 0.216 262 P C 1.214 178.728 177.300 0.356 0.000 1.150 262 P CA 0.911 64.040 63.100 0.049 0.000 0.837 262 P CB -0.147 31.500 31.700 -0.089 0.000 0.786 263 F N 0.208 120.190 119.950 0.053 0.000 2.113 263 F HA -0.131 4.402 4.527 0.010 0.000 0.297 263 F C 1.876 177.821 175.800 0.243 0.000 1.103 263 F CA 1.441 59.600 58.000 0.265 0.000 1.248 263 F CB -0.997 38.137 39.000 0.223 0.000 0.999 263 F HN -0.247 nan 8.300 nan 0.000 0.475 264 L N -0.149 121.093 121.223 0.032 0.000 2.056 264 L HA -0.176 4.170 4.340 0.010 0.000 0.207 264 L C 2.698 179.502 176.870 -0.111 0.000 1.078 264 L CA 1.510 56.280 54.840 -0.116 0.000 0.749 264 L CB -1.132 40.927 42.059 -0.000 0.000 0.901 264 L HN 0.309 nan 8.230 nan 0.000 0.433 265 S N -0.332 115.371 115.700 0.005 0.000 2.436 265 S HA -0.040 4.436 4.470 0.010 0.000 0.228 265 S C 1.922 176.364 174.600 -0.263 0.000 1.014 265 S CA 0.694 58.905 58.200 0.017 0.000 0.950 265 S CB -0.474 62.872 63.200 0.243 0.000 0.784 265 S HN 0.391 nan 8.310 nan 0.000 0.504 266 G N 0.833 109.376 108.800 -0.429 0.000 2.712 266 G HA2 0.164 4.130 3.960 0.010 0.000 0.212 266 G HA3 0.164 4.130 3.960 0.010 0.000 0.212 266 G C 0.425 174.393 174.900 -1.555 0.000 1.142 266 G CA -0.169 43.993 45.100 -1.564 0.000 0.789 266 G HN 0.458 nan 8.290 nan 0.000 0.535 267 M N 1.348 120.479 119.600 -0.783 0.000 2.286 267 M HA 0.364 4.850 4.480 0.010 0.000 0.365 267 M C 1.462 177.432 176.300 -0.551 0.000 1.443 267 M CA 0.813 55.788 55.300 -0.542 0.000 0.951 267 M CB 0.191 32.588 32.600 -0.338 0.000 1.961 267 M HN 0.481 nan 8.290 nan 0.000 0.468 268 G N 4.125 112.658 108.800 -0.445 0.000 2.232 268 G HA2 -0.252 3.714 3.960 0.010 0.000 0.226 268 G HA3 -0.252 3.714 3.960 0.010 0.000 0.226 268 G C 0.689 175.354 174.900 -0.392 0.000 0.996 268 G CA 0.316 45.215 45.100 -0.335 0.000 0.626 268 G HN 0.652 nan 8.290 nan 0.000 0.509 269 K N -0.089 119.898 120.400 -0.688 0.000 2.455 269 K HA 0.435 4.761 4.320 0.010 0.000 0.206 269 K C -0.234 176.085 176.600 -0.468 0.000 1.027 269 K CA -0.406 55.534 56.287 -0.579 0.000 1.113 269 K CB 0.390 32.472 32.500 -0.697 0.000 0.850 269 K HN 0.249 nan 8.250 nan 0.000 0.503 270 F N 0.470 120.347 119.950 -0.122 0.000 2.380 270 F HA 0.222 4.755 4.527 0.010 0.000 0.321 270 F C 0.970 176.837 175.800 0.112 0.000 1.103 270 F CA -1.790 56.203 58.000 -0.011 0.000 1.067 270 F CB 0.385 39.376 39.000 -0.014 0.000 1.265 270 F HN -0.109 nan 8.300 nan 0.000 0.517 271 C N 1.583 121.148 119.300 0.442 0.000 2.676 271 C HA 0.291 4.757 4.460 0.010 0.000 0.416 271 C C 0.456 175.607 174.990 0.268 0.000 1.299 271 C CA -0.546 58.689 59.018 0.362 0.000 2.048 271 C CB -0.802 27.205 27.740 0.444 0.000 2.713 271 C HN 0.711 nan 8.230 nan 0.000 0.624 272 E N 1.029 121.324 120.200 0.158 0.000 2.370 272 E HA 0.732 5.088 4.350 0.010 0.000 0.259 272 E C -0.698 175.906 176.600 0.007 0.000 0.947 272 E CA -0.674 55.798 56.400 0.119 0.000 0.809 272 E CB 1.429 31.208 29.700 0.132 0.000 1.300 272 E HN 0.685 nan 8.360 nan 0.000 0.419 273 I N -2.186 118.387 120.570 0.006 0.000 2.910 273 I HA 0.393 4.569 4.170 0.010 0.000 0.310 273 I C 1.036 177.121 176.117 -0.053 0.000 1.043 273 I CA -0.884 60.377 61.300 -0.066 0.000 1.053 273 I CB 1.442 39.419 38.000 -0.038 0.000 1.242 273 I HN 0.327 nan 8.210 nan 0.000 0.452 274 E N 1.913 122.067 120.200 -0.076 0.000 2.113 274 E HA -0.251 4.105 4.350 0.010 0.000 0.210 274 E C 2.048 178.629 176.600 -0.032 0.000 1.040 274 E CA 2.500 58.863 56.400 -0.061 0.000 0.847 274 E CB -0.285 29.379 29.700 -0.060 0.000 0.755 274 E HN 0.862 nan 8.360 nan 0.000 0.459 275 S N -1.416 114.272 115.700 -0.020 0.000 2.595 275 S HA 0.088 4.564 4.470 0.010 0.000 0.235 275 S C 1.550 176.155 174.600 0.009 0.000 0.974 275 S CA 1.033 59.230 58.200 -0.006 0.000 0.942 275 S CB 0.284 63.482 63.200 -0.005 0.000 0.766 275 S HN 0.433 nan 8.310 nan 0.000 0.536 276 G N 0.239 109.050 108.800 0.019 0.000 2.259 276 G HA2 -0.213 3.753 3.960 0.010 0.000 0.217 276 G HA3 -0.213 3.753 3.960 0.010 0.000 0.217 276 G C -0.135 174.794 174.900 0.048 0.000 1.001 276 G CA -0.072 45.052 45.100 0.039 0.000 0.627 276 G HN 0.578 nan 8.290 nan 0.000 0.501 277 E N 0.509 120.734 120.200 0.042 0.000 2.376 277 E HA 0.677 5.033 4.350 0.010 0.000 0.254 277 E C 0.991 177.635 176.600 0.075 0.000 1.213 277 E CA -0.576 55.854 56.400 0.049 0.000 0.945 277 E CB 0.709 30.432 29.700 0.038 0.000 1.057 277 E HN 0.357 nan 8.360 nan 0.000 0.479 278 L N 1.243 122.514 121.223 0.079 0.000 2.452 278 L HA 0.135 4.481 4.340 0.010 0.000 0.267 278 L C 0.084 177.025 176.870 0.118 0.000 1.188 278 L CA -0.397 54.507 54.840 0.106 0.000 0.821 278 L CB 0.154 42.263 42.059 0.082 0.000 1.102 278 L HN 0.465 nan 8.230 nan 0.000 0.470 279 F N 3.239 123.169 119.950 -0.034 0.000 2.404 279 F HA 0.361 4.894 4.527 0.010 0.000 0.359 279 F C -0.371 175.365 175.800 -0.106 0.000 1.134 279 F CA -0.789 57.151 58.000 -0.101 0.000 1.160 279 F CB 0.441 39.337 39.000 -0.173 0.000 1.186 279 F HN -0.046 nan 8.300 nan 0.000 0.526 280 V N 7.268 126.946 119.914 -0.394 0.000 2.370 280 V HA 0.737 4.863 4.120 0.010 0.000 0.279 280 V C 0.525 176.219 176.094 -0.668 0.000 1.029 280 V CA 0.004 61.993 62.300 -0.518 0.000 0.870 280 V CB 0.553 32.220 31.823 -0.260 0.000 0.984 280 V HN 0.983 nan 8.190 nan 0.000 0.451 281 G N 4.363 112.712 108.800 -0.752 0.000 3.257 281 G HA2 0.663 4.629 3.960 0.010 0.000 0.205 281 G HA3 0.663 4.629 3.960 0.010 0.000 0.205 281 G C -1.093 173.643 174.900 -0.275 0.000 1.234 281 G CA -0.594 44.210 45.100 -0.494 0.000 0.918 281 G HN 0.424 nan 8.290 nan 0.000 0.602 282 K N -0.009 120.317 120.400 -0.123 0.000 2.482 282 K HA 0.646 4.972 4.320 0.010 0.000 0.251 282 K C -0.984 175.633 176.600 0.028 0.000 0.936 282 K CA -0.581 55.675 56.287 -0.053 0.000 0.791 282 K CB 2.247 34.760 32.500 0.022 0.000 1.213 282 K HN 0.380 nan 8.250 nan 0.000 0.428 283 M N 0.362 119.947 119.600 -0.025 0.000 3.385 283 M HA 0.245 4.731 4.480 0.010 0.000 0.286 283 M C 0.239 176.530 176.300 -0.014 0.000 1.381 283 M CA -0.612 54.644 55.300 -0.073 0.000 0.813 283 M CB 0.815 33.298 32.600 -0.195 0.000 1.731 283 M HN 0.689 nan 8.290 nan 0.000 0.460 284 W N 1.990 123.267 121.300 -0.038 0.000 2.290 284 W HA -0.179 4.487 4.660 0.010 0.000 0.318 284 W C -0.627 175.748 176.519 -0.239 0.000 1.248 284 W CA 1.072 58.248 57.345 -0.282 0.000 1.263 284 W CB -1.516 27.716 29.460 -0.381 0.000 1.147 284 W HN 0.470 nan 8.180 nan 0.000 0.494 285 P HA 0.155 nan 4.420 nan 0.000 0.245 285 P C 0.806 178.093 177.300 -0.022 0.000 1.212 285 P CA 1.812 64.952 63.100 0.067 0.000 0.774 285 P CB 0.286 31.951 31.700 -0.058 0.000 0.999 286 G N -0.097 108.687 108.800 -0.027 0.000 2.513 286 G HA2 -0.182 3.784 3.960 0.010 0.000 0.227 286 G HA3 -0.182 3.784 3.960 0.010 0.000 0.227 286 G C -0.496 174.322 174.900 -0.136 0.000 1.176 286 G CA -0.303 44.760 45.100 -0.060 0.000 0.967 286 G HN 0.170 nan 8.290 nan 0.000 0.587 287 T N 2.036 116.489 114.554 -0.169 0.000 2.867 287 T HA 0.509 4.865 4.350 0.010 0.000 0.297 287 T C 0.696 175.191 174.700 -0.341 0.000 0.989 287 T CA 1.402 63.361 62.100 -0.235 0.000 1.159 287 T CB 0.357 69.093 68.868 -0.220 0.000 0.928 287 T HN 1.594 nan 8.240 nan 0.000 0.538 288 T N -0.570 113.719 114.554 -0.442 0.000 2.843 288 T HA 0.737 5.093 4.350 0.010 0.000 0.302 288 T C -0.412 173.798 174.700 -0.818 0.000 1.232 288 T CA -0.954 60.778 62.100 -0.614 0.000 1.009 288 T CB 1.288 69.747 68.868 -0.683 0.000 1.254 288 T HN 0.532 nan 8.240 nan 0.000 0.504 289 V N -0.845 118.550 119.914 -0.864 0.000 3.046 289 V HA 0.879 5.005 4.120 0.010 0.000 0.316 289 V C -1.629 173.932 176.094 -0.888 0.000 1.104 289 V CA -1.398 60.409 62.300 -0.821 0.000 1.006 289 V CB 1.204 32.565 31.823 -0.769 0.000 1.058 289 V HN 0.987 nan 8.190 nan 0.000 0.440 290 Y N 0.093 120.310 120.300 -0.139 0.000 2.462 290 Y HA 0.693 5.249 4.550 0.010 0.000 0.346 290 Y C -2.663 173.443 175.900 0.344 0.000 0.976 290 Y CA -2.734 55.453 58.100 0.145 0.000 1.044 290 Y CB 2.260 40.911 38.460 0.319 0.000 1.230 290 Y HN 0.435 nan 8.280 nan 0.000 0.455 291 P HA 0.005 nan 4.420 nan 0.000 0.271 291 P C -0.545 176.699 177.300 -0.093 0.000 1.216 291 P CA -0.083 63.032 63.100 0.025 0.000 0.771 291 P CB 0.640 32.020 31.700 -0.534 0.000 0.864 292 D N 2.913 123.341 120.400 0.046 0.000 2.517 292 D HA 0.088 4.734 4.640 0.010 0.000 0.220 292 D C 0.319 176.626 176.300 0.010 0.000 1.158 292 D CA -0.289 53.873 54.000 0.269 0.000 0.992 292 D CB -0.647 40.393 40.800 0.401 0.000 1.058 292 D HN 0.131 nan 8.370 nan 0.000 0.516 293 F N 1.263 121.150 119.950 -0.104 0.000 2.529 293 F HA -0.063 4.470 4.527 0.010 0.000 0.297 293 F C 1.568 177.099 175.800 -0.447 0.000 1.114 293 F CA 0.403 58.195 58.000 -0.346 0.000 1.467 293 F CB -0.514 38.081 39.000 -0.675 0.000 1.096 293 F HN 0.340 nan 8.300 nan 0.000 0.586 294 F N -0.103 119.756 119.950 -0.152 0.000 2.502 294 F HA 0.021 4.554 4.527 0.010 0.000 0.298 294 F C 1.274 176.928 175.800 -0.243 0.000 1.111 294 F CA 0.412 58.130 58.000 -0.470 0.000 1.445 294 F CB -0.436 38.372 39.000 -0.319 0.000 1.081 294 F HN -0.283 nan 8.300 nan 0.000 0.558 295 R N 0.707 121.266 120.500 0.098 0.000 2.349 295 R HA 0.138 4.484 4.340 0.010 0.000 0.299 295 R C 1.207 177.555 176.300 0.080 0.000 1.027 295 R CA -0.301 55.856 56.100 0.096 0.000 0.958 295 R CB 0.787 31.146 30.300 0.099 0.000 1.047 295 R HN 0.224 nan 8.270 nan 0.000 0.468 296 E N 1.675 121.922 120.200 0.078 0.000 2.077 296 E HA -0.236 4.121 4.350 0.010 0.000 0.193 296 E C 1.203 177.866 176.600 0.105 0.000 0.989 296 E CA 1.634 58.090 56.400 0.094 0.000 0.800 296 E CB 0.101 29.849 29.700 0.080 0.000 0.746 296 E HN 0.671 nan 8.360 nan 0.000 0.452 297 D N 0.243 120.687 120.400 0.074 0.000 2.144 297 D HA -0.145 4.501 4.640 0.010 0.000 0.199 297 D C 1.742 178.118 176.300 0.128 0.000 0.984 297 D CA 1.275 55.318 54.000 0.072 0.000 0.834 297 D CB -0.667 40.136 40.800 0.004 0.000 0.955 297 D HN 0.018 nan 8.370 nan 0.000 0.465 298 T N 0.334 114.955 114.554 0.112 0.000 2.777 298 T HA -0.077 4.279 4.350 0.010 0.000 0.266 298 T C 2.072 177.016 174.700 0.408 0.000 1.040 298 T CA 1.128 63.341 62.100 0.188 0.000 1.141 298 T CB -0.103 68.784 68.868 0.033 0.000 0.868 298 T HN 0.106 nan 8.240 nan 0.000 0.444 299 R N 0.892 121.582 120.500 0.317 0.000 2.083 299 R HA -0.097 4.249 4.340 0.010 0.000 0.237 299 R C 2.524 179.026 176.300 0.336 0.000 1.137 299 R CA 1.663 57.977 56.100 0.357 0.000 0.951 299 R CB -0.169 30.271 30.300 0.233 0.000 0.851 299 R HN 0.500 nan 8.270 nan 0.000 0.434 300 E N -0.825 119.525 120.200 0.251 0.000 2.031 300 E HA -0.256 4.100 4.350 0.010 0.000 0.193 300 E C 1.720 178.452 176.600 0.220 0.000 0.994 300 E CA 1.534 58.050 56.400 0.193 0.000 0.800 300 E CB -0.286 29.500 29.700 0.143 0.000 0.752 300 E HN 0.462 nan 8.360 nan 0.000 0.447 301 W N 1.280 122.634 121.300 0.091 0.000 2.318 301 W HA -0.241 4.425 4.660 0.010 0.000 0.313 301 W C 2.090 178.686 176.519 0.128 0.000 1.221 301 W CA 1.970 59.354 57.345 0.065 0.000 1.266 301 W CB -0.796 28.683 29.460 0.031 0.000 1.150 301 W HN 0.331 nan 8.180 nan 0.000 0.496 302 W N 1.191 122.458 121.300 -0.055 0.000 2.358 302 W HA -0.222 4.444 4.660 0.010 0.000 0.303 302 W C 2.153 178.551 176.519 -0.203 0.000 1.208 302 W CA 2.757 59.957 57.345 -0.241 0.000 1.274 302 W CB -0.937 28.694 29.460 0.285 0.000 1.138 302 W HN 0.044 nan 8.180 nan 0.000 0.515 303 A N 1.108 123.975 122.820 0.079 0.000 1.940 303 A HA -0.137 4.189 4.320 0.010 0.000 0.219 303 A C 2.258 179.714 177.584 -0.215 0.000 1.176 303 A CA 2.341 54.356 52.037 -0.037 0.000 0.631 303 A CB -1.586 17.449 19.000 0.058 0.000 0.814 303 A HN 0.379 nan 8.150 nan 0.000 0.446 304 G N -0.206 108.453 108.800 -0.236 0.000 2.421 304 G HA2 -0.151 3.815 3.960 0.010 0.000 0.216 304 G HA3 -0.151 3.815 3.960 0.010 0.000 0.216 304 G C 1.548 176.178 174.900 -0.449 0.000 1.171 304 G CA 1.028 45.960 45.100 -0.280 0.000 0.775 304 G HN 0.446 nan 8.290 nan 0.000 0.543 305 L N 0.335 121.120 121.223 -0.730 0.000 2.056 305 L HA -0.038 4.308 4.340 0.010 0.000 0.207 305 L C 2.816 179.091 176.870 -0.992 0.000 1.078 305 L CA 0.340 54.559 54.840 -1.035 0.000 0.749 305 L CB -0.380 40.731 42.059 -1.580 0.000 0.901 305 L HN 0.109 nan 8.230 nan 0.000 0.433 306 I N -0.490 119.577 120.570 -0.839 0.000 2.142 306 I HA -0.294 3.882 4.170 0.010 0.000 0.240 306 I C 2.814 178.753 176.117 -0.296 0.000 1.078 306 I CA 1.479 62.488 61.300 -0.485 0.000 1.343 306 I CB -1.069 36.711 38.000 -0.366 0.000 1.046 306 I HN 0.235 nan 8.210 nan 0.000 0.405 307 S N 0.187 115.702 115.700 -0.309 0.000 2.365 307 S HA -0.278 4.198 4.470 0.010 0.000 0.225 307 S C 2.051 176.527 174.600 -0.205 0.000 1.039 307 S CA 1.993 60.041 58.200 -0.253 0.000 1.033 307 S CB -0.262 62.807 63.200 -0.218 0.000 0.887 307 S HN 0.467 nan 8.310 nan 0.000 0.447 308 E N -0.526 119.546 120.200 -0.213 0.000 2.118 308 E HA -0.188 4.168 4.350 0.010 0.000 0.195 308 E C 1.926 178.481 176.600 -0.075 0.000 0.992 308 E CA 1.194 57.504 56.400 -0.151 0.000 0.804 308 E CB -0.360 29.229 29.700 -0.185 0.000 0.741 308 E HN 0.817 nan 8.360 nan 0.000 0.458 309 W N 0.907 122.036 121.300 -0.285 0.000 2.388 309 W HA -0.145 4.521 4.660 0.010 0.000 0.294 309 W C 1.646 178.103 176.519 -0.104 0.000 1.212 309 W CA 0.730 57.984 57.345 -0.151 0.000 1.271 309 W CB -0.069 29.324 29.460 -0.112 0.000 1.126 309 W HN 0.115 nan 8.180 nan 0.000 0.535 310 L N 1.325 122.467 121.223 -0.135 0.000 2.201 310 L HA -0.222 4.124 4.340 0.010 0.000 0.212 310 L C 2.786 179.535 176.870 -0.202 0.000 1.105 310 L CA 1.584 56.286 54.840 -0.230 0.000 0.775 310 L CB -0.923 40.928 42.059 -0.348 0.000 0.913 310 L HN -0.036 nan 8.230 nan 0.000 0.440 311 S N -0.444 115.153 115.700 -0.171 0.000 2.469 311 S HA -0.219 4.257 4.470 0.010 0.000 0.238 311 S C 1.668 176.191 174.600 -0.129 0.000 0.998 311 S CA 0.829 58.953 58.200 -0.126 0.000 0.957 311 S CB -0.323 62.817 63.200 -0.100 0.000 0.764 311 S HN 0.578 nan 8.310 nan 0.000 0.514 312 Q N 0.611 120.295 119.800 -0.193 0.000 2.435 312 Q HA 0.335 4.681 4.340 0.010 0.000 0.207 312 Q C 1.477 177.375 176.000 -0.170 0.000 0.956 312 Q CA 0.460 56.147 55.803 -0.193 0.000 0.917 312 Q CB -0.228 28.349 28.738 -0.269 0.000 0.997 312 Q HN 0.752 nan 8.270 nan 0.000 0.497 313 G N 0.091 108.807 108.800 -0.140 0.000 2.183 313 G HA2 -0.186 3.780 3.960 0.010 0.000 0.168 313 G HA3 -0.186 3.780 3.960 0.010 0.000 0.168 313 G C -0.004 174.877 174.900 -0.031 0.000 1.008 313 G CA -0.357 44.721 45.100 -0.037 0.000 0.677 313 G HN 0.147 nan 8.290 nan 0.000 0.498 314 V N 1.841 121.672 119.914 -0.139 0.000 2.585 314 V HA 0.186 4.312 4.120 0.010 0.000 0.296 314 V C 1.159 177.270 176.094 0.029 0.000 1.035 314 V CA 0.863 63.108 62.300 -0.091 0.000 1.084 314 V CB 1.251 32.952 31.823 -0.204 0.000 0.953 314 V HN 0.344 nan 8.190 nan 0.000 0.483 315 D N 3.171 123.629 120.400 0.098 0.000 2.327 315 D HA 0.171 4.817 4.640 0.010 0.000 0.205 315 D C 0.727 177.316 176.300 0.483 0.000 0.989 315 D CA 0.928 55.049 54.000 0.202 0.000 0.873 315 D CB 1.012 41.795 40.800 -0.030 0.000 0.955 315 D HN 0.698 nan 8.370 nan 0.000 0.515 316 G N 0.228 109.293 108.800 0.442 0.000 2.704 316 G HA2 0.501 4.467 3.960 0.010 0.000 0.293 316 G HA3 0.501 4.467 3.960 0.010 0.000 0.293 316 G C -1.399 173.827 174.900 0.544 0.000 1.421 316 G CA -0.491 45.019 45.100 0.682 0.000 0.870 316 G HN -0.121 nan 8.290 nan 0.000 0.492 317 I N 0.495 121.407 120.570 0.570 0.000 2.433 317 I HA 0.407 4.583 4.170 0.010 0.000 0.292 317 I C -1.269 175.097 176.117 0.415 0.000 1.001 317 I CA -0.966 60.609 61.300 0.459 0.000 1.119 317 I CB 1.818 40.101 38.000 0.471 0.000 1.289 317 I HN 0.615 nan 8.210 nan 0.000 0.438 318 W N 8.668 130.095 121.300 0.212 0.000 2.299 318 W HA 0.514 5.181 4.660 0.011 0.000 0.319 318 W C -1.525 175.104 176.519 0.184 0.000 1.008 318 W CA -1.384 56.075 57.345 0.190 0.000 1.384 318 W CB 0.579 30.193 29.460 0.256 0.000 1.220 318 W HN 0.295 nan 8.180 nan 0.000 0.402 319 L N 6.781 128.246 121.223 0.404 0.000 2.278 319 L HA 0.224 4.570 4.340 0.010 0.000 0.287 319 L C 0.168 177.160 176.870 0.202 0.000 1.072 319 L CA 0.074 55.049 54.840 0.224 0.000 0.819 319 L CB 0.555 42.720 42.059 0.177 0.000 1.176 319 L HN 0.319 nan 8.230 nan 0.000 0.435 320 D N 3.557 123.974 120.400 0.028 0.000 2.423 320 D HA 0.472 5.118 4.640 0.010 0.000 0.235 320 D C 0.471 176.778 176.300 0.012 0.000 1.011 320 D CA -0.312 53.721 54.000 0.055 0.000 0.963 320 D CB 1.260 41.972 40.800 -0.147 0.000 1.349 320 D HN 0.373 nan 8.370 nan 0.000 0.508 321 M N 0.680 120.278 119.600 -0.004 0.000 2.811 321 M HA -0.235 4.251 4.480 0.010 0.000 0.183 321 M C 0.076 176.105 176.300 -0.452 0.000 0.618 321 M CA 0.541 55.770 55.300 -0.117 0.000 0.633 321 M CB -2.921 29.667 32.600 -0.019 0.000 2.305 321 M HN 0.614 nan 8.290 nan 0.000 0.472 322 N N 0.347 118.848 118.700 -0.331 0.000 2.410 322 N HA 0.149 4.895 4.740 0.010 0.000 0.231 322 N C 0.729 176.106 175.510 -0.222 0.000 1.172 322 N CA 0.204 53.035 53.050 -0.364 0.000 0.849 322 N CB 0.103 38.507 38.487 -0.138 0.000 1.116 322 N HN 0.299 nan 8.380 nan 0.000 0.485 323 E N 0.773 120.809 120.200 -0.274 0.000 2.110 323 E HA 0.007 4.363 4.350 0.010 0.000 0.193 323 E C -1.656 174.760 176.600 -0.307 0.000 0.988 323 E CA 0.856 57.129 56.400 -0.212 0.000 0.804 323 E CB -1.063 28.528 29.700 -0.181 0.000 0.745 323 E HN 0.595 nan 8.360 nan 0.000 0.458 324 P HA 0.129 nan 4.420 nan 0.000 0.286 324 P C -0.697 176.219 177.300 -0.640 0.000 1.261 324 P CA -0.014 62.596 63.100 -0.816 0.000 0.821 324 P CB 1.704 32.500 31.700 -1.507 0.000 1.013 325 T N 1.802 116.140 114.554 -0.360 0.000 2.902 325 T HA 0.453 4.809 4.350 0.010 0.000 0.283 325 T C -0.698 173.896 174.700 -0.176 0.000 1.009 325 T CA 0.106 62.035 62.100 -0.286 0.000 1.051 325 T CB 0.766 69.418 68.868 -0.359 0.000 0.999 325 T HN 0.460 nan 8.240 nan 0.000 0.474 326 D N -0.066 120.138 120.400 -0.326 0.000 2.859 326 D HA 0.421 5.067 4.640 0.010 0.000 0.223 326 D C -0.820 175.210 176.300 -0.450 0.000 1.218 326 D CA -0.591 53.255 54.000 -0.255 0.000 0.850 326 D CB 0.926 41.740 40.800 0.023 0.000 1.656 326 D HN 0.337 nan 8.370 nan 0.000 0.484 327 F N 1.299 121.247 119.950 -0.004 0.000 2.661 327 F HA 0.138 4.671 4.527 0.010 0.000 0.306 327 F C 2.306 178.097 175.800 -0.014 0.000 1.094 327 F CA -0.005 57.985 58.000 -0.017 0.000 1.254 327 F CB 0.111 39.083 39.000 -0.046 0.000 1.040 327 F HN 0.387 nan 8.300 nan 0.000 0.562 328 S N -0.051 115.713 115.700 0.107 0.000 2.382 328 S HA -0.229 4.247 4.470 0.010 0.000 0.228 328 S C 2.192 176.824 174.600 0.054 0.000 1.027 328 S CA 1.048 59.283 58.200 0.059 0.000 0.991 328 S CB -0.285 62.926 63.200 0.018 0.000 0.823 328 S HN 0.296 nan 8.310 nan 0.000 0.469 329 R N 1.664 122.199 120.500 0.058 0.000 2.066 329 R HA 0.210 4.556 4.340 0.010 0.000 0.232 329 R C 2.727 179.042 176.300 0.025 0.000 1.131 329 R CA 1.394 57.515 56.100 0.035 0.000 0.955 329 R CB -1.026 29.294 30.300 0.034 0.000 0.851 329 R HN 0.552 nan 8.270 nan 0.000 0.432 330 A N 0.509 123.368 122.820 0.064 0.000 1.877 330 A HA -0.158 4.168 4.320 0.010 0.000 0.216 330 A C 2.170 179.744 177.584 -0.017 0.000 1.186 330 A CA 1.467 53.527 52.037 0.038 0.000 0.620 330 A CB -0.611 18.479 19.000 0.151 0.000 0.822 330 A HN 0.275 nan 8.150 nan 0.000 0.443 331 I N -0.769 119.819 120.570 0.029 0.000 2.315 331 I HA -0.238 3.938 4.170 0.010 0.000 0.248 331 I C 2.536 178.637 176.117 -0.026 0.000 1.117 331 I CA 1.649 62.949 61.300 -0.001 0.000 1.404 331 I CB -0.265 37.751 38.000 0.026 0.000 1.071 331 I HN 0.549 nan 8.210 nan 0.000 0.419 332 E N 1.489 121.678 120.200 -0.018 0.000 2.077 332 E HA -0.227 4.129 4.350 0.010 0.000 0.193 332 E C 2.298 178.868 176.600 -0.050 0.000 0.989 332 E CA 1.364 57.750 56.400 -0.023 0.000 0.800 332 E CB 0.009 29.702 29.700 -0.011 0.000 0.746 332 E HN 0.447 nan 8.360 nan 0.000 0.452 333 I N 0.714 121.230 120.570 -0.090 0.000 2.252 333 I HA -0.244 3.932 4.170 0.010 0.000 0.245 333 I C 2.841 178.819 176.117 -0.231 0.000 1.102 333 I CA 0.840 62.044 61.300 -0.160 0.000 1.385 333 I CB -0.344 37.511 38.000 -0.241 0.000 1.064 333 I HN 0.109 nan 8.210 nan 0.000 0.414 334 R N 1.044 121.395 120.500 -0.248 0.000 2.152 334 R HA -0.180 4.166 4.340 0.010 0.000 0.232 334 R C 1.377 177.653 176.300 -0.041 0.000 1.117 334 R CA 1.672 57.655 56.100 -0.196 0.000 0.981 334 R CB -0.334 29.887 30.300 -0.132 0.000 0.870 334 R HN 0.357 nan 8.270 nan 0.000 0.451 335 D N -0.287 120.095 120.400 -0.031 0.000 2.137 335 D HA -0.067 4.580 4.640 0.010 0.000 0.202 335 D C 1.939 178.250 176.300 0.019 0.000 0.970 335 D CA 0.864 54.865 54.000 0.003 0.000 0.837 335 D CB 0.035 40.834 40.800 -0.002 0.000 0.981 335 D HN 0.050 nan 8.370 nan 0.000 0.475 336 V N 0.725 120.646 119.914 0.011 0.000 2.488 336 V HA -0.079 4.047 4.120 0.010 0.000 0.246 336 V C 1.980 178.112 176.094 0.065 0.000 1.046 336 V CA 1.054 63.371 62.300 0.029 0.000 1.053 336 V CB -0.115 31.719 31.823 0.019 0.000 0.679 336 V HN 0.169 nan 8.190 nan 0.000 0.458 337 L N 0.273 121.557 121.223 0.102 0.000 2.910 337 L HA 0.159 4.505 4.340 0.010 0.000 0.252 337 L C 2.205 179.247 176.870 0.287 0.000 1.195 337 L CA 0.410 55.374 54.840 0.207 0.000 1.003 337 L CB -0.006 42.259 42.059 0.342 0.000 1.328 337 L HN 0.370 nan 8.230 nan 0.000 0.540 338 S N -0.336 115.482 115.700 0.197 0.000 2.402 338 S HA -0.223 4.253 4.470 0.010 0.000 0.233 338 S C 2.157 176.839 174.600 0.137 0.000 1.030 338 S CA 1.599 59.914 58.200 0.191 0.000 1.003 338 S CB -0.456 62.808 63.200 0.108 0.000 0.813 338 S HN 0.584 nan 8.310 nan 0.000 0.477 339 S N 1.891 117.649 115.700 0.097 0.000 2.387 339 S HA 0.182 4.658 4.470 0.010 0.000 0.226 339 S C 0.869 175.494 174.600 0.041 0.000 1.026 339 S CA -0.061 58.174 58.200 0.059 0.000 0.972 339 S CB -0.943 62.284 63.200 0.046 0.000 0.814 339 S HN 0.498 nan 8.310 nan 0.000 0.477 340 L N 3.697 124.948 121.223 0.047 0.000 2.513 340 L HA 0.142 4.488 4.340 0.010 0.000 0.272 340 L C -1.401 175.437 176.870 -0.053 0.000 1.187 340 L CA -1.081 53.761 54.840 0.003 0.000 0.895 340 L CB 0.328 42.394 42.059 0.011 0.000 1.147 340 L HN 0.224 nan 8.230 nan 0.000 0.483 341 P HA 0.002 nan 4.420 nan 0.000 0.269 341 P C 0.063 177.288 177.300 -0.124 0.000 1.461 341 P CA 0.114 63.169 63.100 -0.075 0.000 0.809 341 P CB -0.255 31.419 31.700 -0.042 0.000 1.503 342 V N -3.406 116.393 119.914 -0.191 0.000 3.369 342 V HA 0.410 4.536 4.120 0.010 0.000 0.309 342 V C 0.041 175.890 176.094 -0.409 0.000 1.069 342 V CA -0.871 61.287 62.300 -0.238 0.000 1.042 342 V CB 0.907 32.609 31.823 -0.201 0.000 1.192 342 V HN -0.055 nan 8.190 nan 0.000 0.447 343 Q N 0.278 119.873 119.800 -0.342 0.000 2.333 343 Q HA 0.466 4.812 4.340 0.010 0.000 0.267 343 Q C -1.828 173.987 176.000 -0.309 0.000 1.012 343 Q CA -0.618 54.978 55.803 -0.345 0.000 0.824 343 Q CB 1.683 30.337 28.738 -0.139 0.000 1.290 343 Q HN 0.727 nan 8.270 nan 0.000 0.449 344 F N 3.202 123.166 119.950 0.024 0.000 2.412 344 F HA 0.302 4.835 4.527 0.010 0.000 0.348 344 F C 0.976 176.792 175.800 0.027 0.000 1.102 344 F CA -0.605 57.411 58.000 0.027 0.000 1.196 344 F CB 0.479 39.499 39.000 0.034 0.000 1.144 344 F HN 0.409 nan 8.300 nan 0.000 0.541 345 R N 1.304 121.931 120.500 0.211 0.000 2.694 345 R HA 0.135 4.481 4.340 0.010 0.000 0.268 345 R C -0.522 175.859 176.300 0.135 0.000 1.061 345 R CA -0.597 55.580 56.100 0.128 0.000 1.133 345 R CB 0.521 30.878 30.300 0.096 0.000 1.020 345 R HN 0.557 nan 8.270 nan 0.000 0.475 346 D N 1.858 122.318 120.400 0.100 0.000 2.522 346 D HA 0.032 4.678 4.640 0.010 0.000 0.218 346 D C -1.088 175.261 176.300 0.081 0.000 1.149 346 D CA -0.310 53.746 54.000 0.094 0.000 0.981 346 D CB 0.300 41.146 40.800 0.077 0.000 1.041 346 D HN 0.505 nan 8.370 nan 0.000 0.518 347 D N 2.280 122.728 120.400 0.080 0.000 2.411 347 D HA 0.086 4.732 4.640 0.010 0.000 0.225 347 D C 1.330 177.675 176.300 0.075 0.000 1.156 347 D CA -0.416 53.626 54.000 0.069 0.000 0.874 347 D CB 0.663 41.499 40.800 0.060 0.000 1.034 347 D HN 0.078 nan 8.370 nan 0.000 0.502 348 R N 3.048 123.593 120.500 0.075 0.000 2.152 348 R HA -0.054 4.293 4.340 0.010 0.000 0.232 348 R C 1.670 178.013 176.300 0.072 0.000 1.117 348 R CA 0.548 56.695 56.100 0.077 0.000 0.981 348 R CB -0.342 29.994 30.300 0.060 0.000 0.870 348 R HN 0.587 nan 8.270 nan 0.000 0.451 349 L N 0.446 121.715 121.223 0.078 0.000 2.349 349 L HA -0.111 4.236 4.340 0.010 0.000 0.220 349 L C 2.355 179.274 176.870 0.083 0.000 1.130 349 L CA 0.477 55.376 54.840 0.098 0.000 0.791 349 L CB -0.419 41.696 42.059 0.095 0.000 0.918 349 L HN -0.008 nan 8.230 nan 0.000 0.444 350 V N 0.053 120.008 119.914 0.068 0.000 2.913 350 V HA -0.192 3.934 4.120 0.010 0.000 0.260 350 V C 2.361 178.484 176.094 0.049 0.000 1.098 350 V CA 2.116 64.451 62.300 0.058 0.000 1.121 350 V CB -0.316 31.541 31.823 0.056 0.000 0.714 350 V HN 0.711 nan 8.190 nan 0.000 0.487 351 T N -2.076 112.499 114.554 0.035 0.000 3.129 351 T HA 0.066 4.422 4.350 0.010 0.000 0.251 351 T C 0.838 175.481 174.700 -0.096 0.000 1.117 351 T CA 0.529 62.593 62.100 -0.060 0.000 1.034 351 T CB -0.707 68.116 68.868 -0.076 0.000 0.968 351 T HN 0.659 nan 8.240 nan 0.000 0.526 352 T N -0.378 114.170 114.554 -0.010 0.000 2.824 352 T HA 0.564 4.920 4.350 0.010 0.000 0.277 352 T C -0.083 174.671 174.700 0.090 0.000 0.975 352 T CA -0.910 61.186 62.100 -0.007 0.000 0.966 352 T CB 0.257 69.159 68.868 0.056 0.000 1.054 352 T HN 0.009 nan 8.240 nan 0.000 0.533 353 F N 2.006 121.802 119.950 -0.257 0.000 2.545 353 F HA 0.355 4.889 4.527 0.010 0.000 0.348 353 F C -1.647 173.968 175.800 -0.307 0.000 1.163 353 F CA -2.025 55.710 58.000 -0.441 0.000 1.331 353 F CB -0.677 37.713 39.000 -1.017 0.000 1.138 353 F HN 0.434 nan 8.300 nan 0.000 0.602 354 P HA 0.025 nan 4.420 nan 0.000 0.271 354 P C 0.444 177.664 177.300 -0.134 0.000 1.244 354 P CA -0.031 62.967 63.100 -0.170 0.000 0.793 354 P CB 0.643 32.200 31.700 -0.238 0.000 0.984 355 D N 0.142 120.503 120.400 -0.065 0.000 2.277 355 D HA -0.093 4.553 4.640 0.010 0.000 0.208 355 D C 1.001 177.259 176.300 -0.070 0.000 0.962 355 D CA 0.912 54.896 54.000 -0.026 0.000 0.865 355 D CB -0.255 40.538 40.800 -0.010 0.000 0.939 355 D HN 0.454 nan 8.370 nan 0.000 0.510 356 N N 0.630 119.253 118.700 -0.127 0.000 2.383 356 N HA -0.045 4.701 4.740 0.010 0.000 0.192 356 N C 0.200 175.591 175.510 -0.199 0.000 1.141 356 N CA 0.002 52.973 53.050 -0.132 0.000 0.851 356 N CB 0.044 38.468 38.487 -0.105 0.000 0.976 356 N HN -0.111 nan 8.380 nan 0.000 0.465 357 V N 1.584 121.322 119.914 -0.294 0.000 2.583 357 V HA 0.270 4.396 4.120 0.010 0.000 0.287 357 V C 0.506 176.440 176.094 -0.266 0.000 1.051 357 V CA -0.753 61.306 62.300 -0.401 0.000 1.010 357 V CB 1.254 32.661 31.823 -0.693 0.000 0.988 357 V HN 0.246 nan 8.190 nan 0.000 0.478 358 V N 2.592 122.313 119.914 -0.321 0.000 3.001 358 V HA 0.745 4.871 4.120 0.010 0.000 0.314 358 V C -0.724 175.087 176.094 -0.471 0.000 1.099 358 V CA -0.641 61.463 62.300 -0.328 0.000 0.989 358 V CB 2.292 33.958 31.823 -0.262 0.000 1.040 358 V HN 0.854 nan 8.190 nan 0.000 0.434 359 H N 0.901 119.893 119.070 -0.130 0.000 2.907 359 H HA 0.548 5.110 4.556 0.010 0.000 0.361 359 H C -1.831 173.321 175.328 -0.295 0.000 1.194 359 H CA -0.465 55.557 56.048 -0.043 0.000 1.152 359 H CB 2.229 31.991 29.762 0.000 0.000 1.867 359 H HN 0.780 nan 8.280 nan 0.000 0.561 360 Y N 1.228 121.641 120.300 0.188 0.000 2.464 360 Y HA 0.213 4.769 4.550 0.010 0.000 0.326 360 Y C -0.383 175.576 175.900 0.098 0.000 0.969 360 Y CA -0.648 57.512 58.100 0.100 0.000 1.270 360 Y CB 1.082 39.590 38.460 0.081 0.000 1.103 360 Y HN 0.213 nan 8.280 nan 0.000 0.491 361 L N 4.749 126.064 121.223 0.154 0.000 2.287 361 L HA 0.533 4.879 4.340 0.010 0.000 0.287 361 L C 0.390 177.416 176.870 0.260 0.000 1.022 361 L CA -0.573 54.349 54.840 0.137 0.000 0.814 361 L CB 0.605 42.691 42.059 0.045 0.000 1.217 361 L HN 0.674 nan 8.230 nan 0.000 0.420 362 R N 4.456 125.057 120.500 0.169 0.000 3.322 362 R HA -0.239 4.107 4.340 0.010 0.000 0.253 362 R C 1.049 177.485 176.300 0.228 0.000 0.987 362 R CA 0.677 56.881 56.100 0.174 0.000 0.666 362 R CB -2.068 28.308 30.300 0.127 0.000 1.072 362 R HN 1.255 nan 8.270 nan 0.000 0.447 363 G N -0.357 108.565 108.800 0.204 0.000 2.212 363 G HA2 -0.412 3.554 3.960 0.010 0.000 0.266 363 G HA3 -0.412 3.554 3.960 0.010 0.000 0.266 363 G C 0.124 175.155 174.900 0.218 0.000 0.978 363 G CA 0.869 46.083 45.100 0.189 0.000 0.632 363 G HN 0.467 nan 8.290 nan 0.000 0.537 364 K N 0.417 120.936 120.400 0.198 0.000 2.138 364 K HA 0.580 4.906 4.320 0.010 0.000 0.263 364 K C 0.307 176.874 176.600 -0.056 0.000 0.965 364 K CA -0.988 55.310 56.287 0.018 0.000 0.868 364 K CB 0.693 33.028 32.500 -0.275 0.000 1.083 364 K HN 0.176 nan 8.250 nan 0.000 0.443 365 R N 3.280 123.670 120.500 -0.183 0.000 2.248 365 R HA 0.193 4.539 4.340 0.010 0.000 0.328 365 R C -0.673 175.443 176.300 -0.306 0.000 1.067 365 R CA -0.445 55.394 56.100 -0.436 0.000 0.924 365 R CB 0.451 30.511 30.300 -0.402 0.000 1.013 365 R HN 0.464 nan 8.270 nan 0.000 0.454 366 V N 0.460 120.207 119.914 -0.278 0.000 2.914 366 V HA 0.541 4.667 4.120 0.010 0.000 0.314 366 V C -0.609 175.401 176.094 -0.141 0.000 1.084 366 V CA -1.302 60.888 62.300 -0.184 0.000 0.963 366 V CB 2.013 33.757 31.823 -0.131 0.000 1.025 366 V HN 0.644 nan 8.190 nan 0.000 0.432 367 K N 0.819 121.162 120.400 -0.095 0.000 2.326 367 K HA 0.211 4.537 4.320 0.010 0.000 0.275 367 K C 0.922 177.539 176.600 0.027 0.000 1.018 367 K CA -0.090 56.170 56.287 -0.046 0.000 0.962 367 K CB 0.705 33.183 32.500 -0.036 0.000 0.953 367 K HN 0.975 nan 8.250 nan 0.000 0.475 368 H N 2.945 122.021 119.070 0.010 0.000 2.387 368 H HA -0.172 4.390 4.556 0.010 0.000 0.299 368 H C 1.512 176.906 175.328 0.110 0.000 1.099 368 H CA 2.447 58.584 56.048 0.148 0.000 1.315 368 H CB 0.347 30.184 29.762 0.125 0.000 1.380 368 H HN 0.760 nan 8.280 nan 0.000 0.513 369 E N -0.151 120.079 120.200 0.051 0.000 2.338 369 E HA -0.144 4.212 4.350 0.010 0.000 0.197 369 E C 1.508 178.129 176.600 0.035 0.000 1.007 369 E CA 0.771 57.223 56.400 0.087 0.000 0.849 369 E CB 0.065 29.837 29.700 0.120 0.000 0.774 369 E HN 0.317 nan 8.360 nan 0.000 0.506 370 K N 0.939 121.325 120.400 -0.023 0.000 2.243 370 K HA 0.012 4.338 4.320 0.010 0.000 0.201 370 K C 1.982 178.547 176.600 -0.058 0.000 1.051 370 K CA 1.237 57.511 56.287 -0.021 0.000 0.970 370 K CB 0.804 33.290 32.500 -0.023 0.000 0.755 370 K HN 0.317 nan 8.250 nan 0.000 0.465 371 V N -2.405 117.421 119.914 -0.148 0.000 3.330 371 V HA 0.266 4.392 4.120 0.010 0.000 0.309 371 V C 1.876 177.878 176.094 -0.155 0.000 1.481 371 V CA -0.225 61.964 62.300 -0.186 0.000 1.068 371 V CB 0.238 31.817 31.823 -0.407 0.000 0.935 371 V HN 0.007 nan 8.190 nan 0.000 0.453 372 R N 1.968 122.263 120.500 -0.341 0.000 2.162 372 R HA -0.257 4.089 4.340 0.010 0.000 0.245 372 R C 1.957 178.135 176.300 -0.203 0.000 1.129 372 R CA 2.836 58.627 56.100 -0.514 0.000 0.940 372 R CB -0.395 29.476 30.300 -0.715 0.000 0.875 372 R HN 0.629 nan 8.270 nan 0.000 0.437 373 N N 0.115 118.709 118.700 -0.178 0.000 2.348 373 N HA -0.140 4.606 4.740 0.010 0.000 0.185 373 N C 1.247 176.711 175.510 -0.077 0.000 1.019 373 N CA 1.317 54.312 53.050 -0.093 0.000 0.880 373 N CB -0.213 38.290 38.487 0.026 0.000 0.965 373 N HN 0.414 nan 8.380 nan 0.000 0.437 374 A N -0.477 122.260 122.820 -0.138 0.000 2.208 374 A HA -0.023 4.303 4.320 0.010 0.000 0.209 374 A C 1.851 179.489 177.584 0.089 0.000 1.161 374 A CA -0.096 51.916 52.037 -0.042 0.000 0.782 374 A CB -0.506 18.524 19.000 0.049 0.000 0.816 374 A HN 0.296 nan 8.150 nan 0.000 0.477 375 Y N 2.055 122.322 120.300 -0.056 0.000 2.081 375 Y HA -0.189 4.367 4.550 0.010 0.000 0.280 375 Y C -0.398 175.369 175.900 -0.221 0.000 1.163 375 Y CA 2.878 60.825 58.100 -0.254 0.000 1.135 375 Y CB -0.668 37.704 38.460 -0.146 0.000 0.970 375 Y HN 0.319 nan 8.280 nan 0.000 0.498 376 P HA -0.194 nan 4.420 nan 0.000 0.220 376 P C 1.815 179.001 177.300 -0.190 0.000 1.148 376 P CA 1.391 64.422 63.100 -0.115 0.000 0.803 376 P CB -0.191 31.500 31.700 -0.016 0.000 0.782 377 L N -0.700 120.448 121.223 -0.125 0.000 2.017 377 L HA -0.135 4.211 4.340 0.010 0.000 0.208 377 L C 2.542 179.207 176.870 -0.340 0.000 1.073 377 L CA 1.912 56.665 54.840 -0.144 0.000 0.745 377 L CB -1.600 40.406 42.059 -0.088 0.000 0.894 377 L HN -0.194 nan 8.230 nan 0.000 0.432 378 Y N -0.002 120.083 120.300 -0.359 0.000 2.373 378 Y HA -0.150 4.407 4.550 0.010 0.000 0.293 378 Y C 2.679 178.184 175.900 -0.658 0.000 1.129 378 Y CA 1.561 59.393 58.100 -0.447 0.000 1.226 378 Y CB -0.297 37.841 38.460 -0.536 0.000 1.000 378 Y HN 0.420 nan 8.280 nan 0.000 0.549 379 E N 0.138 119.827 120.200 -0.851 0.000 2.072 379 E HA -0.181 4.175 4.350 0.010 0.000 0.190 379 E C 2.331 178.509 176.600 -0.703 0.000 0.982 379 E CA 0.944 56.475 56.400 -1.448 0.000 0.803 379 E CB -0.128 28.647 29.700 -1.542 0.000 0.755 379 E HN 0.379 nan 8.360 nan 0.000 0.453 380 A N 1.479 124.041 122.820 -0.430 0.000 1.933 380 A HA -0.183 4.143 4.320 0.010 0.000 0.218 380 A C 2.227 179.562 177.584 -0.415 0.000 1.175 380 A CA 1.554 53.449 52.037 -0.237 0.000 0.628 380 A CB -0.611 18.343 19.000 -0.078 0.000 0.814 380 A HN 0.467 nan 8.150 nan 0.000 0.444 381 M N -0.259 118.914 119.600 -0.711 0.000 2.080 381 M HA -0.174 4.312 4.480 0.010 0.000 0.260 381 M C 2.273 178.340 176.300 -0.389 0.000 1.068 381 M CA 1.923 56.581 55.300 -1.071 0.000 1.109 381 M CB -0.261 31.909 32.600 -0.716 0.000 1.342 381 M HN 0.411 nan 8.290 nan 0.000 0.405 382 A N -0.574 122.140 122.820 -0.178 0.000 1.933 382 A HA -0.133 4.193 4.320 0.010 0.000 0.218 382 A C 2.022 179.763 177.584 0.261 0.000 1.175 382 A CA 2.168 54.267 52.037 0.102 0.000 0.628 382 A CB -1.156 17.962 19.000 0.198 0.000 0.814 382 A HN 0.608 nan 8.150 nan 0.000 0.444 383 T N -1.132 113.567 114.554 0.241 0.000 2.857 383 T HA -0.067 4.289 4.350 0.010 0.000 0.266 383 T C 1.584 176.481 174.700 0.329 0.000 1.048 383 T CA 1.333 63.648 62.100 0.359 0.000 1.139 383 T CB -0.345 68.745 68.868 0.370 0.000 0.874 383 T HN 0.457 nan 8.240 nan 0.000 0.455 384 F N 2.136 122.095 119.950 0.015 0.000 2.134 384 F HA 0.003 4.536 4.527 0.010 0.000 0.299 384 F C 2.326 178.188 175.800 0.103 0.000 1.097 384 F CA 1.293 59.294 58.000 0.001 0.000 1.264 384 F CB -0.104 38.805 39.000 -0.152 0.000 1.001 384 F HN -0.054 nan 8.300 nan 0.000 0.479 385 K N -0.005 120.530 120.400 0.225 0.000 2.209 385 K HA -0.117 4.209 4.320 0.010 0.000 0.204 385 K C 2.231 178.873 176.600 0.070 0.000 1.048 385 K CA 1.321 57.696 56.287 0.146 0.000 0.940 385 K CB -0.701 31.875 32.500 0.126 0.000 0.729 385 K HN 0.400 nan 8.250 nan 0.000 0.451 386 G N 0.124 108.977 108.800 0.089 0.000 2.422 386 G HA2 -0.198 3.768 3.960 0.010 0.000 0.218 386 G HA3 -0.198 3.768 3.960 0.010 0.000 0.218 386 G C 1.143 175.986 174.900 -0.095 0.000 1.140 386 G CA 0.353 45.437 45.100 -0.026 0.000 0.775 386 G HN 0.240 nan 8.290 nan 0.000 0.545 387 F N 0.895 120.753 119.950 -0.154 0.000 2.206 387 F HA 0.103 4.636 4.527 0.010 0.000 0.298 387 F C 2.810 178.495 175.800 -0.192 0.000 1.090 387 F CA 0.839 58.730 58.000 -0.182 0.000 1.323 387 F CB 0.041 38.868 39.000 -0.289 0.000 1.028 387 F HN -0.083 nan 8.300 nan 0.000 0.492 388 R N -0.190 120.290 120.500 -0.033 0.000 2.073 388 R HA -0.092 4.254 4.340 0.010 0.000 0.234 388 R C 2.102 178.300 176.300 -0.171 0.000 1.134 388 R CA 1.709 57.776 56.100 -0.056 0.000 0.952 388 R CB -1.767 28.534 30.300 0.002 0.000 0.850 388 R HN 0.185 nan 8.270 nan 0.000 0.433 389 T N 0.989 115.441 114.554 -0.171 0.000 2.849 389 T HA -0.068 4.288 4.350 0.010 0.000 0.270 389 T C 1.552 176.010 174.700 -0.404 0.000 1.066 389 T CA 1.498 63.443 62.100 -0.259 0.000 1.130 389 T CB -0.079 68.695 68.868 -0.157 0.000 0.864 389 T HN 0.194 nan 8.240 nan 0.000 0.481 390 S N -0.142 115.375 115.700 -0.304 0.000 2.556 390 S HA 0.058 4.534 4.470 0.010 0.000 0.216 390 S C 0.019 174.545 174.600 -0.125 0.000 0.970 390 S CA -0.379 57.684 58.200 -0.229 0.000 0.912 390 S CB -0.074 63.013 63.200 -0.188 0.000 0.790 390 S HN 0.518 nan 8.310 nan 0.000 0.504 391 H N 0.421 119.496 119.070 0.009 0.000 2.741 391 H HA -0.135 4.427 4.556 0.010 0.000 0.305 391 H C 0.308 175.668 175.328 0.052 0.000 1.169 391 H CA 0.639 56.705 56.048 0.031 0.000 1.144 391 H CB -1.263 28.514 29.762 0.024 0.000 1.397 391 H HN 0.230 nan 8.280 nan 0.000 0.409 392 R N 1.852 122.429 120.500 0.129 0.000 2.196 392 R HA 0.203 4.549 4.340 0.010 0.000 0.340 392 R C 1.034 177.454 176.300 0.199 0.000 1.043 392 R CA -0.305 55.902 56.100 0.179 0.000 0.883 392 R CB 0.329 30.757 30.300 0.213 0.000 1.078 392 R HN 0.180 nan 8.270 nan 0.000 0.462 393 N N 2.632 121.444 118.700 0.187 0.000 2.333 393 N HA -0.064 4.682 4.740 0.010 0.000 0.178 393 N C -0.589 175.035 175.510 0.191 0.000 1.018 393 N CA 0.735 53.887 53.050 0.170 0.000 0.882 393 N CB 0.323 38.903 38.487 0.156 0.000 0.984 393 N HN 0.608 nan 8.380 nan 0.000 0.434 394 E N 1.450 121.796 120.200 0.243 0.000 1.996 394 E HA 0.268 4.624 4.350 0.010 0.000 0.280 394 E C -0.283 176.483 176.600 0.278 0.000 1.092 394 E CA -0.036 56.523 56.400 0.265 0.000 0.862 394 E CB 0.910 30.854 29.700 0.407 0.000 1.066 394 E HN 0.196 nan 8.360 nan 0.000 0.396 395 I N 3.201 123.840 120.570 0.115 0.000 2.359 395 I HA 0.348 4.524 4.170 0.010 0.000 0.294 395 I C -0.564 175.511 176.117 -0.071 0.000 0.987 395 I CA -0.820 60.336 61.300 -0.240 0.000 1.225 395 I CB 0.792 38.497 38.000 -0.491 0.000 1.366 395 I HN 0.395 nan 8.210 nan 0.000 0.466 396 F N 8.061 127.770 119.950 -0.402 0.000 2.612 396 F HA 0.637 5.169 4.527 0.010 0.000 0.332 396 F C -1.285 174.429 175.800 -0.143 0.000 1.167 396 F CA -0.489 57.396 58.000 -0.191 0.000 0.970 396 F CB 0.928 39.848 39.000 -0.134 0.000 1.234 396 F HN 0.173 nan 8.300 nan 0.000 0.453 397 I N 7.162 127.201 120.570 -0.886 0.000 2.569 397 I HA 0.387 4.563 4.170 0.010 0.000 0.290 397 I C -1.456 174.305 176.117 -0.592 0.000 1.088 397 I CA -0.795 60.184 61.300 -0.536 0.000 1.047 397 I CB 2.222 40.074 38.000 -0.248 0.000 1.237 397 I HN 0.486 nan 8.210 nan 0.000 0.421 398 L N 4.743 125.756 121.223 -0.351 0.000 2.322 398 L HA 0.623 4.969 4.340 0.010 0.000 0.281 398 L C -0.506 176.500 176.870 0.225 0.000 1.014 398 L CA -0.111 54.647 54.840 -0.136 0.000 0.815 398 L CB 1.971 43.937 42.059 -0.156 0.000 1.247 398 L HN 0.646 nan 8.230 nan 0.000 0.421 399 S N 3.222 119.087 115.700 0.275 0.000 2.548 399 S HA 0.457 4.933 4.470 0.010 0.000 0.286 399 S C 0.393 175.174 174.600 0.301 0.000 1.098 399 S CA -0.637 57.738 58.200 0.293 0.000 0.930 399 S CB 2.289 65.564 63.200 0.125 0.000 1.070 399 S HN 0.833 nan 8.310 nan 0.000 0.480 400 R N 1.909 122.507 120.500 0.163 0.000 2.105 400 R HA 0.410 4.756 4.340 0.010 0.000 0.214 400 R C 0.828 176.978 176.300 -0.250 0.000 1.091 400 R CA 1.001 56.895 56.100 -0.343 0.000 1.007 400 R CB -0.249 29.756 30.300 -0.490 0.000 0.912 400 R HN 0.691 nan 8.270 nan 0.000 0.450 401 A N -0.403 122.364 122.820 -0.089 0.000 2.248 401 A HA 0.723 5.049 4.320 0.010 0.000 0.316 401 A C -0.217 177.374 177.584 0.011 0.000 1.101 401 A CA -0.058 51.968 52.037 -0.020 0.000 0.875 401 A CB 1.268 20.259 19.000 -0.015 0.000 1.207 401 A HN 0.453 nan 8.150 nan 0.000 0.504 402 G N -2.295 106.535 108.800 0.050 0.000 2.451 402 G HA2 0.522 4.488 3.960 0.010 0.000 0.292 402 G HA3 0.522 4.488 3.960 0.010 0.000 0.292 402 G C -1.876 173.135 174.900 0.185 0.000 1.427 402 G CA -0.152 44.998 45.100 0.083 0.000 0.792 402 G HN 1.473 nan 8.290 nan 0.000 0.498 403 Y N -0.199 120.125 120.300 0.040 0.000 2.705 403 Y HA 0.706 5.262 4.550 0.010 0.000 0.332 403 Y C 0.209 176.173 175.900 0.105 0.000 1.221 403 Y CA -0.335 57.824 58.100 0.099 0.000 1.059 403 Y CB 1.353 39.888 38.460 0.124 0.000 1.298 403 Y HN 1.333 nan 8.280 nan 0.000 0.459 404 A N 1.398 123.774 122.820 -0.740 0.000 2.567 404 A HA 0.399 4.725 4.320 0.010 0.000 0.240 404 A C 1.273 178.767 177.584 -0.150 0.000 1.053 404 A CA 1.435 53.215 52.037 -0.428 0.000 0.755 404 A CB -1.360 17.354 19.000 -0.478 0.000 0.978 404 A HN 2.038 nan 8.150 nan 0.000 0.507 405 G N 1.622 110.302 108.800 -0.200 0.000 2.232 405 G HA2 -0.242 3.724 3.960 0.010 0.000 0.226 405 G HA3 -0.242 3.724 3.960 0.010 0.000 0.226 405 G C 0.907 175.697 174.900 -0.185 0.000 0.996 405 G CA 0.612 45.614 45.100 -0.163 0.000 0.626 405 G HN 1.347 nan 8.290 nan 0.000 0.509 406 I N 2.078 122.593 120.570 -0.092 0.000 2.530 406 I HA -0.154 4.022 4.170 0.010 0.000 0.257 406 I C 2.813 178.848 176.117 -0.136 0.000 1.179 406 I CA 2.557 63.825 61.300 -0.054 0.000 1.440 406 I CB -0.100 37.902 38.000 0.003 0.000 1.087 406 I HN 0.538 nan 8.210 nan 0.000 0.440 407 Q N 0.696 120.381 119.800 -0.192 0.000 2.364 407 Q HA -0.224 4.122 4.340 0.010 0.000 0.209 407 Q C 2.005 177.873 176.000 -0.219 0.000 0.977 407 Q CA 1.367 57.052 55.803 -0.195 0.000 0.885 407 Q CB -0.803 27.777 28.738 -0.263 0.000 0.941 407 Q HN 0.512 nan 8.270 nan 0.000 0.464 408 R N -0.464 119.736 120.500 -0.500 0.000 2.120 408 R HA -0.092 4.254 4.340 0.010 0.000 0.234 408 R C 0.932 176.665 176.300 -0.945 0.000 1.123 408 R CA 1.734 57.341 56.100 -0.821 0.000 0.975 408 R CB -0.091 29.301 30.300 -1.514 0.000 0.866 408 R HN 0.391 nan 8.270 nan 0.000 0.446 409 Y N -2.007 118.080 120.300 -0.354 0.000 2.432 409 Y HA 0.521 5.078 4.550 0.010 0.000 0.252 409 Y C 0.416 176.026 175.900 -0.482 0.000 1.097 409 Y CA -0.372 57.378 58.100 -0.582 0.000 1.250 409 Y CB 0.808 39.016 38.460 -0.419 0.000 1.245 409 Y HN -0.031 nan 8.280 nan 0.000 0.522 410 A N -0.788 122.048 122.820 0.027 0.000 2.610 410 A HA 0.638 4.964 4.320 0.010 0.000 0.291 410 A C -1.679 176.131 177.584 0.377 0.000 1.086 410 A CA -0.654 51.489 52.037 0.177 0.000 0.677 410 A CB 0.513 19.550 19.000 0.061 0.000 1.278 410 A HN -0.057 nan 8.150 nan 0.000 0.414 411 F N 0.079 120.062 119.950 0.056 0.000 2.370 411 F HA 0.666 5.199 4.527 0.010 0.000 0.324 411 F C 0.514 176.291 175.800 -0.038 0.000 1.116 411 F CA -0.332 57.672 58.000 0.007 0.000 1.123 411 F CB 1.092 39.929 39.000 -0.271 0.000 1.238 411 F HN 0.308 nan 8.300 nan 0.000 0.536 412 I N 1.547 122.213 120.570 0.161 0.000 2.533 412 I HA 0.243 4.419 4.170 0.010 0.000 0.290 412 I C -1.337 174.906 176.117 0.211 0.000 1.056 412 I CA -0.733 60.650 61.300 0.139 0.000 1.057 412 I CB 1.887 39.910 38.000 0.039 0.000 1.240 412 I HN 0.732 nan 8.210 nan 0.000 0.423 413 W N 4.949 126.246 121.300 -0.004 0.000 2.706 413 W HA 0.508 5.174 4.660 0.009 0.000 0.346 413 W C 0.573 177.134 176.519 0.069 0.000 1.071 413 W CA -0.777 56.623 57.345 0.092 0.000 1.206 413 W CB 0.955 30.500 29.460 0.142 0.000 1.413 413 W HN 0.553 nan 8.180 nan 0.000 0.542 414 T N 1.314 115.799 114.554 -0.116 0.000 3.439 414 T HA 0.388 4.744 4.350 0.010 0.000 0.251 414 T C 0.975 175.515 174.700 -0.267 0.000 1.108 414 T CA 0.407 62.404 62.100 -0.172 0.000 0.982 414 T CB -1.216 67.725 68.868 0.123 0.000 1.024 414 T HN 1.688 nan 8.240 nan 0.000 0.573 415 G N 2.060 110.179 108.800 -1.135 0.000 2.569 415 G HA2 -0.248 3.719 3.960 0.010 0.000 0.259 415 G HA3 -0.248 3.719 3.960 0.010 0.000 0.259 415 G C -0.599 174.422 174.900 0.202 0.000 1.263 415 G CA -0.154 44.543 45.100 -0.672 0.000 0.928 415 G HN 0.500 nan 8.290 nan 0.000 0.572 416 D N 2.649 123.224 120.400 0.291 0.000 2.671 416 D HA 0.209 4.856 4.640 0.010 0.000 0.228 416 D C 1.155 177.591 176.300 0.228 0.000 1.102 416 D CA 0.208 54.375 54.000 0.278 0.000 1.044 416 D CB -0.741 40.205 40.800 0.244 0.000 1.113 416 D HN 0.616 nan 8.370 nan 0.000 0.480 417 N N -0.338 118.485 118.700 0.204 0.000 2.399 417 N HA 0.071 4.817 4.740 0.010 0.000 0.250 417 N C -0.249 175.288 175.510 0.045 0.000 1.272 417 N CA -0.140 52.866 53.050 -0.073 0.000 0.928 417 N CB 0.561 39.148 38.487 0.166 0.000 1.158 417 N HN -0.200 nan 8.380 nan 0.000 0.463 418 T N 1.255 115.803 114.554 -0.010 0.000 2.771 418 T HA 0.378 4.734 4.350 0.010 0.000 0.281 418 T C -2.576 172.165 174.700 0.070 0.000 0.982 418 T CA -1.118 61.021 62.100 0.066 0.000 0.978 418 T CB 1.400 70.358 68.868 0.149 0.000 0.930 418 T HN 0.422 nan 8.240 nan 0.000 0.447 419 P HA 0.268 nan 4.420 nan 0.000 0.266 419 P C -0.655 176.683 177.300 0.063 0.000 1.215 419 P CA 0.055 63.174 63.100 0.030 0.000 0.763 419 P CB 0.345 31.981 31.700 -0.106 0.000 0.806 420 S N 1.807 117.567 115.700 0.100 0.000 2.622 420 S HA 0.210 4.686 4.470 0.010 0.000 0.275 420 S C -0.156 174.415 174.600 -0.048 0.000 1.112 420 S CA -0.882 57.337 58.200 0.032 0.000 0.837 420 S CB -0.129 63.135 63.200 0.106 0.000 1.082 420 S HN 0.258 nan 8.310 nan 0.000 0.456 421 W N 1.197 122.523 121.300 0.043 0.000 2.363 421 W HA 0.015 4.683 4.660 0.014 0.000 0.296 421 W C 1.636 178.149 176.519 -0.010 0.000 1.212 421 W CA 1.564 58.908 57.345 -0.002 0.000 1.260 421 W CB -0.281 29.184 29.460 0.008 0.000 1.131 421 W HN 0.746 nan 8.180 nan 0.000 0.530 422 D N -0.401 120.125 120.400 0.209 0.000 2.178 422 D HA -0.183 4.463 4.640 0.010 0.000 0.202 422 D C 1.424 177.769 176.300 0.076 0.000 0.974 422 D CA 1.623 55.696 54.000 0.121 0.000 0.841 422 D CB -0.651 40.202 40.800 0.088 0.000 0.953 422 D HN 0.197 nan 8.370 nan 0.000 0.478 423 D N 0.286 120.731 120.400 0.075 0.000 2.218 423 D HA -0.095 4.551 4.640 0.010 0.000 0.204 423 D C 2.201 178.530 176.300 0.048 0.000 0.976 423 D CA 0.418 54.476 54.000 0.095 0.000 0.853 423 D CB -0.061 40.845 40.800 0.176 0.000 0.939 423 D HN 0.134 nan 8.370 nan 0.000 0.481 424 L N -0.025 121.151 121.223 -0.080 0.000 2.012 424 L HA -0.179 4.167 4.340 0.010 0.000 0.210 424 L C 2.486 179.371 176.870 0.025 0.000 1.073 424 L CA 1.255 56.011 54.840 -0.141 0.000 0.748 424 L CB -0.394 41.558 42.059 -0.179 0.000 0.891 424 L HN 0.045 nan 8.230 nan 0.000 0.431 425 K N -0.181 120.252 120.400 0.055 0.000 2.103 425 K HA -0.123 4.203 4.320 0.010 0.000 0.204 425 K C 2.128 178.778 176.600 0.083 0.000 1.052 425 K CA 0.870 57.203 56.287 0.077 0.000 0.945 425 K CB -0.104 32.437 32.500 0.069 0.000 0.722 425 K HN 0.254 nan 8.250 nan 0.000 0.443 426 L N 1.254 122.523 121.223 0.078 0.000 2.017 426 L HA -0.239 4.107 4.340 0.010 0.000 0.208 426 L C 2.326 179.278 176.870 0.137 0.000 1.073 426 L CA 1.481 56.375 54.840 0.090 0.000 0.745 426 L CB -0.227 41.895 42.059 0.105 0.000 0.894 426 L HN 0.287 nan 8.230 nan 0.000 0.432 427 Q N -0.511 119.398 119.800 0.181 0.000 2.135 427 Q HA -0.232 4.114 4.340 0.010 0.000 0.204 427 Q C 2.097 178.190 176.000 0.155 0.000 0.981 427 Q CA 1.272 57.208 55.803 0.222 0.000 0.856 427 Q CB -0.573 28.356 28.738 0.319 0.000 0.902 427 Q HN 0.361 nan 8.270 nan 0.000 0.425 428 L N 1.048 122.366 121.223 0.158 0.000 2.093 428 L HA -0.173 4.173 4.340 0.010 0.000 0.208 428 L C 2.150 179.033 176.870 0.021 0.000 1.085 428 L CA 1.754 56.657 54.840 0.104 0.000 0.755 428 L CB -0.574 41.578 42.059 0.154 0.000 0.904 428 L HN 0.236 nan 8.230 nan 0.000 0.435 429 Q N -1.636 118.201 119.800 0.061 0.000 2.119 429 Q HA -0.182 4.164 4.340 0.010 0.000 0.201 429 Q C 2.082 178.102 176.000 0.034 0.000 0.972 429 Q CA 0.989 56.830 55.803 0.064 0.000 0.847 429 Q CB -0.168 28.630 28.738 0.100 0.000 0.903 429 Q HN 0.305 nan 8.270 nan 0.000 0.433 430 L N 0.320 121.562 121.223 0.032 0.000 1.994 430 L HA -0.163 4.184 4.340 0.010 0.000 0.208 430 L C 2.493 179.329 176.870 -0.057 0.000 1.071 430 L CA 1.620 56.464 54.840 0.007 0.000 0.745 430 L CB -1.280 40.803 42.059 0.039 0.000 0.892 430 L HN 0.240 nan 8.230 nan 0.000 0.431 431 V N -3.317 116.522 119.914 -0.126 0.000 2.427 431 V HA -0.196 3.930 4.120 0.010 0.000 0.248 431 V C 2.298 178.248 176.094 -0.240 0.000 1.051 431 V CA 1.320 63.472 62.300 -0.247 0.000 1.048 431 V CB -0.783 30.703 31.823 -0.563 0.000 0.666 431 V HN 0.367 nan 8.190 nan 0.000 0.456 432 L N 1.070 122.171 121.223 -0.203 0.000 2.156 432 L HA 0.099 4.446 4.340 0.010 0.000 0.208 432 L C 2.825 179.642 176.870 -0.089 0.000 1.095 432 L CA 1.430 56.173 54.840 -0.163 0.000 0.770 432 L CB -1.127 40.860 42.059 -0.121 0.000 0.914 432 L HN 0.503 nan 8.230 nan 0.000 0.439 433 G N -0.059 108.714 108.800 -0.046 0.000 2.408 433 G HA2 -0.217 3.749 3.960 0.010 0.000 0.217 433 G HA3 -0.217 3.749 3.960 0.010 0.000 0.217 433 G C 1.529 176.390 174.900 -0.065 0.000 1.150 433 G CA 0.218 45.306 45.100 -0.019 0.000 0.776 433 G HN 0.097 nan 8.290 nan 0.000 0.542 434 L N 0.996 122.167 121.223 -0.087 0.000 2.056 434 L HA 0.059 4.405 4.340 0.010 0.000 0.207 434 L C 3.027 179.816 176.870 -0.134 0.000 1.078 434 L CA 1.923 56.700 54.840 -0.105 0.000 0.749 434 L CB -0.917 41.083 42.059 -0.099 0.000 0.901 434 L HN 0.279 nan 8.230 nan 0.000 0.433 435 S N -0.817 114.792 115.700 -0.151 0.000 2.368 435 S HA -0.173 4.303 4.470 0.010 0.000 0.225 435 S C 1.926 176.430 174.600 -0.161 0.000 1.030 435 S CA 1.227 59.319 58.200 -0.180 0.000 0.999 435 S CB -0.322 62.755 63.200 -0.205 0.000 0.844 435 S HN 0.313 nan 8.310 nan 0.000 0.459 436 I N 1.267 121.770 120.570 -0.112 0.000 3.176 436 I HA 0.136 4.312 4.170 0.010 0.000 0.275 436 I C 1.111 177.181 176.117 -0.077 0.000 1.298 436 I CA 0.704 61.980 61.300 -0.040 0.000 1.445 436 I CB -0.096 37.950 38.000 0.077 0.000 1.075 436 I HN 0.126 nan 8.210 nan 0.000 0.482 437 S N 0.196 115.812 115.700 -0.140 0.000 2.575 437 S HA 0.454 4.930 4.470 0.010 0.000 0.237 437 S C 1.313 175.753 174.600 -0.267 0.000 0.975 437 S CA 0.334 58.394 58.200 -0.233 0.000 0.960 437 S CB 0.206 63.288 63.200 -0.197 0.000 0.822 437 S HN 0.641 nan 8.310 nan 0.000 0.472 438 G N 0.760 109.452 108.800 -0.179 0.000 2.176 438 G HA2 -0.232 3.734 3.960 0.010 0.000 0.232 438 G HA3 -0.232 3.734 3.960 0.010 0.000 0.232 438 G C 0.040 174.845 174.900 -0.159 0.000 0.986 438 G CA -0.072 44.976 45.100 -0.086 0.000 0.643 438 G HN 0.456 nan 8.290 nan 0.000 0.522 439 V N 2.599 122.399 119.914 -0.191 0.000 2.275 439 V HA 0.355 4.481 4.120 0.010 0.000 0.272 439 V C -0.279 175.638 176.094 -0.295 0.000 1.028 439 V CA -0.600 61.560 62.300 -0.233 0.000 0.810 439 V CB 1.462 33.190 31.823 -0.158 0.000 1.043 439 V HN 0.186 nan 8.190 nan 0.000 0.453 440 P HA -0.015 nan 4.420 nan 0.000 0.218 440 P C 0.280 177.348 177.300 -0.387 0.000 1.152 440 P CA 0.756 63.543 63.100 -0.522 0.000 0.826 440 P CB 0.254 31.476 31.700 -0.797 0.000 0.790 441 F N 2.404 122.158 119.950 -0.326 0.000 2.406 441 F HA 0.276 4.809 4.527 0.009 0.000 0.358 441 F C 0.940 176.550 175.800 -0.317 0.000 1.161 441 F CA -1.478 56.194 58.000 -0.546 0.000 1.185 441 F CB -0.342 37.782 39.000 -1.460 0.000 1.421 441 F HN -0.185 nan 8.300 nan 0.000 0.576 442 V N -0.240 119.732 119.914 0.097 0.000 3.160 442 V HA 1.132 5.258 4.120 0.010 0.000 0.310 442 V C -0.232 176.048 176.094 0.309 0.000 1.181 442 V CA -0.758 61.632 62.300 0.149 0.000 1.047 442 V CB 1.705 33.518 31.823 -0.016 0.000 1.068 442 V HN 0.782 nan 8.190 nan 0.000 0.441 443 G N -0.960 108.065 108.800 0.375 0.000 2.488 443 G HA2 0.702 4.668 3.960 0.010 0.000 0.301 443 G HA3 0.702 4.668 3.960 0.010 0.000 0.301 443 G C -0.947 174.251 174.900 0.497 0.000 1.339 443 G CA 0.027 45.433 45.100 0.510 0.000 0.803 443 G HN 2.130 nan 8.290 nan 0.000 0.482 444 C N -1.196 118.417 119.300 0.521 0.000 3.080 444 C HA 0.798 5.264 4.460 0.010 0.000 0.307 444 C C -1.051 174.147 174.990 0.345 0.000 1.311 444 C CA -1.169 58.133 59.018 0.472 0.000 1.533 444 C CB 1.710 29.715 27.740 0.442 0.000 1.970 444 C HN 0.625 nan 8.230 nan 0.000 0.467 445 D N 1.929 122.535 120.400 0.343 0.000 2.346 445 D HA 0.294 4.940 4.640 0.010 0.000 0.260 445 D C 0.325 176.580 176.300 -0.074 0.000 1.252 445 D CA 0.590 54.675 54.000 0.142 0.000 0.895 445 D CB 0.581 41.549 40.800 0.281 0.000 1.097 445 D HN 0.533 nan 8.370 nan 0.000 0.489 446 I N 1.583 122.007 120.570 -0.243 0.000 2.587 446 I HA 0.081 4.257 4.170 0.010 0.000 0.284 446 I C 1.668 177.444 176.117 -0.568 0.000 1.134 446 I CA 0.502 61.534 61.300 -0.447 0.000 1.410 446 I CB 0.456 37.988 38.000 -0.780 0.000 1.392 446 I HN 0.654 nan 8.210 nan 0.000 0.545 447 G N 4.010 112.220 108.800 -0.983 0.000 2.195 447 G HA2 -0.077 3.889 3.960 0.010 0.000 0.246 447 G HA3 -0.077 3.889 3.960 0.010 0.000 0.246 447 G C 0.584 174.984 174.900 -0.832 0.000 0.984 447 G CA -0.113 44.468 45.100 -0.864 0.000 0.633 447 G HN 1.570 nan 8.290 nan 0.000 0.525 448 G N -1.507 106.840 108.800 -0.755 0.000 2.850 448 G HA2 0.135 4.101 3.960 0.010 0.000 0.686 448 G HA3 0.135 4.101 3.960 0.010 0.000 0.686 448 G C 0.243 175.086 174.900 -0.095 0.000 1.164 448 G CA 0.209 45.118 45.100 -0.318 0.000 0.826 448 G HN 1.552 nan 8.290 nan 0.000 0.586 449 F N 2.029 121.951 119.950 -0.046 0.000 2.098 449 F HA 0.116 4.649 4.527 0.010 0.000 0.294 449 F C 1.815 177.600 175.800 -0.025 0.000 1.107 449 F CA 1.756 59.757 58.000 0.001 0.000 1.234 449 F CB -0.095 39.010 39.000 0.175 0.000 1.002 449 F HN 0.606 nan 8.300 nan 0.000 0.472 450 Q N 1.205 120.924 119.800 -0.134 0.000 2.304 450 Q HA 0.064 4.410 4.340 0.010 0.000 0.301 450 Q C 0.930 176.706 176.000 -0.374 0.000 1.063 450 Q CA 0.798 56.448 55.803 -0.255 0.000 0.947 450 Q CB 0.293 29.010 28.738 -0.034 0.000 1.201 450 Q HN 0.514 nan 8.270 nan 0.000 0.389 451 G N 2.356 110.920 108.800 -0.394 0.000 2.549 451 G HA2 0.068 4.034 3.960 0.010 0.000 0.219 451 G HA3 0.068 4.034 3.960 0.010 0.000 0.219 451 G C 0.081 174.795 174.900 -0.310 0.000 1.677 451 G CA -0.115 44.785 45.100 -0.334 0.000 0.929 451 G HN 0.522 nan 8.290 nan 0.000 0.549 452 R N 0.702 121.044 120.500 -0.264 0.000 2.579 452 R HA 0.186 4.532 4.340 0.010 0.000 0.386 452 R C 0.461 176.657 176.300 -0.174 0.000 1.065 452 R CA -0.179 55.777 56.100 -0.240 0.000 1.143 452 R CB 0.288 30.489 30.300 -0.166 0.000 1.357 452 R HN 0.446 nan 8.270 nan 0.000 0.644 453 N N 0.982 119.580 118.700 -0.170 0.000 2.336 453 N HA 0.005 4.751 4.740 0.010 0.000 0.189 453 N C -0.162 175.456 175.510 0.180 0.000 1.113 453 N CA 0.194 53.259 53.050 0.024 0.000 0.858 453 N CB 0.243 38.801 38.487 0.119 0.000 0.970 453 N HN 0.219 nan 8.380 nan 0.000 0.471 454 F N -4.429 115.521 119.950 0.001 0.000 2.688 454 F HA 0.709 5.242 4.527 0.009 0.000 0.308 454 F C 0.732 176.536 175.800 0.007 0.000 1.117 454 F CA -1.245 56.762 58.000 0.011 0.000 0.976 454 F CB 0.574 39.589 39.000 0.025 0.000 1.291 454 F HN -0.156 nan 8.300 nan 0.000 0.439 455 A N 0.494 123.431 122.820 0.194 0.000 1.948 455 A HA -0.124 4.202 4.320 0.010 0.000 0.220 455 A C 1.174 178.815 177.584 0.096 0.000 1.177 455 A CA 1.930 54.026 52.037 0.100 0.000 0.636 455 A CB -0.880 18.185 19.000 0.108 0.000 0.815 455 A HN 0.777 nan 8.150 nan 0.000 0.449 456 E N -0.085 120.272 120.200 0.261 0.000 2.528 456 E HA 0.300 4.656 4.350 0.010 0.000 0.237 456 E C -0.559 176.114 176.600 0.121 0.000 1.408 456 E CA 0.217 56.753 56.400 0.227 0.000 1.571 456 E CB -0.533 29.354 29.700 0.313 0.000 1.395 456 E HN 0.599 nan 8.360 nan 0.000 0.438 457 I N 0.440 120.959 120.570 -0.085 0.000 2.465 457 I HA 0.229 4.405 4.170 0.010 0.000 0.291 457 I C -0.361 175.704 176.117 -0.087 0.000 1.014 457 I CA -0.984 60.210 61.300 -0.177 0.000 1.093 457 I CB 1.797 39.538 38.000 -0.431 0.000 1.267 457 I HN -0.113 nan 8.210 nan 0.000 0.431 458 D N 5.969 126.341 120.400 -0.046 0.000 2.427 458 D HA 0.207 4.853 4.640 0.010 0.000 0.226 458 D C -0.123 176.143 176.300 -0.057 0.000 1.076 458 D CA -0.212 53.779 54.000 -0.016 0.000 0.849 458 D CB 0.813 41.637 40.800 0.040 0.000 1.052 458 D HN 0.380 nan 8.370 nan 0.000 0.515 459 N N 1.783 120.445 118.700 -0.064 0.000 2.279 459 N HA -0.005 4.741 4.740 0.010 0.000 0.226 459 N C 0.115 175.585 175.510 -0.067 0.000 1.126 459 N CA -0.108 52.892 53.050 -0.083 0.000 0.846 459 N CB 0.480 38.907 38.487 -0.100 0.000 1.050 459 N HN 0.380 nan 8.380 nan 0.000 0.502 460 S N -0.335 115.343 115.700 -0.037 0.000 2.568 460 S HA 0.127 4.603 4.470 0.010 0.000 0.282 460 S C 1.560 176.097 174.600 -0.104 0.000 1.338 460 S CA -0.311 57.870 58.200 -0.031 0.000 1.045 460 S CB 1.114 64.355 63.200 0.070 0.000 0.873 460 S HN 0.113 nan 8.310 nan 0.000 0.516 461 M N 1.390 120.856 119.600 -0.223 0.000 2.254 461 M HA -0.073 4.413 4.480 0.010 0.000 0.265 461 M C 1.761 177.834 176.300 -0.380 0.000 1.066 461 M CA 1.323 56.367 55.300 -0.427 0.000 1.123 461 M CB -0.515 31.556 32.600 -0.881 0.000 1.388 461 M HN 0.881 nan 8.290 nan 0.000 0.425 462 D N 0.659 120.951 120.400 -0.180 0.000 2.224 462 D HA -0.152 4.494 4.640 0.010 0.000 0.205 462 D C 1.896 178.255 176.300 0.098 0.000 0.965 462 D CA 0.853 54.946 54.000 0.155 0.000 0.852 462 D CB -0.559 40.474 40.800 0.389 0.000 0.947 462 D HN 0.381 nan 8.370 nan 0.000 0.494 463 L N -0.178 121.000 121.223 -0.075 0.000 2.072 463 L HA -0.084 4.262 4.340 0.010 0.000 0.205 463 L C 2.442 179.239 176.870 -0.122 0.000 1.079 463 L CA 0.695 55.253 54.840 -0.470 0.000 0.752 463 L CB -0.214 41.489 42.059 -0.593 0.000 0.906 463 L HN 0.038 nan 8.230 nan 0.000 0.436 464 L N -0.335 120.890 121.223 0.004 0.000 2.042 464 L HA -0.191 4.155 4.340 0.010 0.000 0.210 464 L C 2.327 179.354 176.870 0.260 0.000 1.076 464 L CA 1.778 56.699 54.840 0.135 0.000 0.749 464 L CB -0.637 41.461 42.059 0.064 0.000 0.893 464 L HN 0.014 nan 8.230 nan 0.000 0.432 465 V N -0.149 119.879 119.914 0.190 0.000 2.407 465 V HA -0.257 3.869 4.120 0.010 0.000 0.248 465 V C 2.678 178.903 176.094 0.219 0.000 1.055 465 V CA 1.673 64.115 62.300 0.237 0.000 1.049 465 V CB -0.806 31.146 31.823 0.216 0.000 0.662 465 V HN 0.419 nan 8.190 nan 0.000 0.455 466 K N -0.932 119.534 120.400 0.111 0.000 2.211 466 K HA -0.133 4.194 4.320 0.010 0.000 0.203 466 K C 1.979 178.574 176.600 -0.008 0.000 1.050 466 K CA 1.406 57.713 56.287 0.034 0.000 0.945 466 K CB -0.526 31.908 32.500 -0.110 0.000 0.732 466 K HN 0.528 nan 8.250 nan 0.000 0.451 467 Y N -0.139 120.138 120.300 -0.038 0.000 2.163 467 Y HA -0.209 4.349 4.550 0.013 0.000 0.288 467 Y C 2.227 178.062 175.900 -0.108 0.000 1.136 467 Y CA 1.395 59.435 58.100 -0.100 0.000 1.147 467 Y CB -0.525 37.825 38.460 -0.183 0.000 0.987 467 Y HN 0.029 nan 8.280 nan 0.000 0.509 468 Y N -1.035 119.333 120.300 0.113 0.000 2.165 468 Y HA -0.287 4.268 4.550 0.009 0.000 0.286 468 Y C 2.492 178.474 175.900 0.137 0.000 1.155 468 Y CA 1.370 59.516 58.100 0.077 0.000 1.164 468 Y CB -0.721 37.789 38.460 0.083 0.000 0.978 468 Y HN 0.107 nan 8.280 nan 0.000 0.513 469 A N -0.707 122.274 122.820 0.268 0.000 1.929 469 A HA -0.117 4.209 4.320 0.010 0.000 0.216 469 A C 2.131 179.865 177.584 0.249 0.000 1.176 469 A CA 1.273 53.449 52.037 0.232 0.000 0.628 469 A CB -0.944 18.189 19.000 0.222 0.000 0.816 469 A HN 0.441 nan 8.150 nan 0.000 0.444 470 L N -0.263 121.036 121.223 0.127 0.000 2.017 470 L HA -0.004 4.342 4.340 0.010 0.000 0.208 470 L C 2.248 179.001 176.870 -0.194 0.000 1.073 470 L CA 2.233 57.111 54.840 0.064 0.000 0.745 470 L CB -0.384 41.644 42.059 -0.051 0.000 0.894 470 L HN 0.269 nan 8.230 nan 0.000 0.432 471 A N -1.128 121.440 122.820 -0.420 0.000 2.302 471 A HA 0.104 4.430 4.320 0.010 0.000 0.219 471 A C 1.833 179.351 177.584 -0.110 0.000 1.243 471 A CA 0.397 51.876 52.037 -0.930 0.000 0.856 471 A CB -0.838 17.870 19.000 -0.486 0.000 0.893 471 A HN 0.474 nan 8.150 nan 0.000 0.491 472 L N -1.093 120.101 121.223 -0.049 0.000 2.064 472 L HA -0.172 4.174 4.340 0.010 0.000 0.216 472 L C 1.321 177.833 176.870 -0.598 0.000 1.077 472 L CA 2.307 56.911 54.840 -0.393 0.000 0.766 472 L CB -0.586 41.031 42.059 -0.737 0.000 0.890 472 L HN 0.430 nan 8.230 nan 0.000 0.435 473 F N -2.012 117.989 119.950 0.085 0.000 2.653 473 F HA 0.255 4.786 4.527 0.008 0.000 0.304 473 F C 0.542 176.638 175.800 0.494 0.000 1.092 473 F CA -1.098 57.031 58.000 0.216 0.000 1.279 473 F CB -0.285 38.830 39.000 0.192 0.000 1.044 473 F HN -0.211 nan 8.300 nan 0.000 0.564 474 F N 2.098 122.300 119.950 0.420 0.000 2.506 474 F HA 0.172 4.705 4.527 0.010 0.000 0.351 474 F C -1.050 174.990 175.800 0.400 0.000 1.136 474 F CA -3.024 55.188 58.000 0.353 0.000 1.298 474 F CB -0.070 39.124 39.000 0.323 0.000 1.145 474 F HN -0.140 nan 8.300 nan 0.000 0.593 475 P HA -0.174 nan 4.420 nan 0.000 0.215 475 P C 0.056 177.778 177.300 0.704 0.000 1.157 475 P CA 1.313 64.820 63.100 0.679 0.000 0.863 475 P CB 0.122 32.173 31.700 0.585 0.000 0.787 476 F N -0.104 120.144 119.950 0.496 0.000 2.391 476 F HA 0.353 4.886 4.527 0.010 0.000 0.359 476 F C -0.631 175.438 175.800 0.448 0.000 1.122 476 F CA -1.341 56.938 58.000 0.464 0.000 1.120 476 F CB 0.104 39.414 39.000 0.517 0.000 1.142 476 F HN -0.144 nan 8.300 nan 0.000 0.483 477 Y N 7.457 127.620 120.300 -0.229 0.000 2.842 477 Y HA 0.445 5.000 4.550 0.009 0.000 0.334 477 Y C -0.559 175.105 175.900 -0.393 0.000 1.019 477 Y CA -0.584 57.405 58.100 -0.185 0.000 1.258 477 Y CB 0.091 38.553 38.460 0.005 0.000 1.106 477 Y HN 0.643 nan 8.280 nan 0.000 0.545 478 R N 2.774 122.850 120.500 -0.706 0.000 2.621 478 R HA 0.558 4.905 4.340 0.010 0.000 0.292 478 R C -1.212 174.811 176.300 -0.461 0.000 0.969 478 R CA -0.598 55.097 56.100 -0.676 0.000 0.887 478 R CB 1.732 31.366 30.300 -1.110 0.000 1.180 478 R HN 0.492 nan 8.270 nan 0.000 0.450 479 S N 2.082 117.596 115.700 -0.310 0.000 2.438 479 S HA 0.310 4.786 4.470 0.010 0.000 0.293 479 S C -1.346 173.206 174.600 -0.081 0.000 1.141 479 S CA -0.408 57.677 58.200 -0.191 0.000 1.080 479 S CB 0.537 63.721 63.200 -0.026 0.000 0.978 479 S HN 0.667 nan 8.310 nan 0.000 0.479 480 H N 2.491 121.463 119.070 -0.164 0.000 2.894 480 H HA 0.726 5.287 4.556 0.010 0.000 0.367 480 H C -1.064 174.285 175.328 0.035 0.000 1.144 480 H CA -0.568 55.439 56.048 -0.068 0.000 1.180 480 H CB 1.484 31.189 29.762 -0.095 0.000 1.758 480 H HN 0.589 nan 8.280 nan 0.000 0.541 481 K N 2.636 122.814 120.400 -0.370 0.000 2.527 481 K HA 0.795 5.121 4.320 0.010 0.000 0.260 481 K C -1.282 175.024 176.600 -0.491 0.000 0.937 481 K CA -0.213 55.852 56.287 -0.369 0.000 0.826 481 K CB 1.926 34.281 32.500 -0.243 0.000 1.359 481 K HN 0.700 nan 8.250 nan 0.000 0.434 482 A N 1.284 123.661 122.820 -0.738 0.000 2.346 482 A HA 0.245 4.571 4.320 0.010 0.000 0.252 482 A C 0.720 178.094 177.584 -0.351 0.000 1.089 482 A CA 0.520 52.170 52.037 -0.646 0.000 0.797 482 A CB -0.301 18.113 19.000 -0.977 0.000 1.047 482 A HN 0.885 nan 8.150 nan 0.000 0.494 483 T N 0.830 115.173 114.554 -0.352 0.000 2.665 483 T HA -0.185 4.171 4.350 0.010 0.000 0.268 483 T C 1.107 175.657 174.700 -0.249 0.000 1.035 483 T CA 1.941 63.828 62.100 -0.356 0.000 1.151 483 T CB -0.361 68.233 68.868 -0.456 0.000 0.862 483 T HN 0.879 nan 8.240 nan 0.000 0.438 484 D N 1.487 121.752 120.400 -0.225 0.000 2.325 484 D HA 0.172 4.818 4.640 0.010 0.000 0.225 484 D C 0.804 176.988 176.300 -0.192 0.000 1.096 484 D CA -0.268 53.625 54.000 -0.179 0.000 0.844 484 D CB -0.551 40.167 40.800 -0.137 0.000 0.925 484 D HN 0.393 nan 8.370 nan 0.000 0.513 485 G N 1.116 109.778 108.800 -0.231 0.000 2.476 485 G HA2 0.475 4.441 3.960 0.010 0.000 0.286 485 G HA3 0.475 4.441 3.960 0.010 0.000 0.286 485 G C 0.723 175.512 174.900 -0.185 0.000 1.177 485 G CA -0.886 44.079 45.100 -0.226 0.000 0.870 485 G HN 0.367 nan 8.290 nan 0.000 0.528 486 I N -1.160 119.313 120.570 -0.162 0.000 2.993 486 I HA 0.137 4.313 4.170 0.010 0.000 0.286 486 I C -0.519 175.520 176.117 -0.131 0.000 1.215 486 I CA -0.560 60.655 61.300 -0.141 0.000 1.393 486 I CB 0.524 38.455 38.000 -0.115 0.000 1.371 486 I HN 0.201 nan 8.210 nan 0.000 0.602 487 D N 3.776 124.086 120.400 -0.150 0.000 2.401 487 D HA 0.057 4.703 4.640 0.010 0.000 0.254 487 D C 1.035 177.354 176.300 0.032 0.000 1.192 487 D CA 0.368 54.302 54.000 -0.110 0.000 0.885 487 D CB 1.333 41.892 40.800 -0.401 0.000 1.147 487 D HN 0.781 nan 8.370 nan 0.000 0.478 488 T N -1.032 113.578 114.554 0.094 0.000 3.092 488 T HA 0.095 4.451 4.350 0.010 0.000 0.258 488 T C 0.453 175.271 174.700 0.197 0.000 1.031 488 T CA -0.537 61.632 62.100 0.114 0.000 0.925 488 T CB 0.301 69.189 68.868 0.033 0.000 1.036 488 T HN 0.061 nan 8.240 nan 0.000 0.544 489 E N 3.019 123.396 120.200 0.293 0.000 2.414 489 E HA 0.209 4.565 4.350 0.010 0.000 0.263 489 E C -1.709 174.890 176.600 -0.001 0.000 1.000 489 E CA -2.195 54.302 56.400 0.163 0.000 0.914 489 E CB 0.563 30.342 29.700 0.132 0.000 0.948 489 E HN 0.113 nan 8.360 nan 0.000 0.444 490 P HA -0.216 nan 4.420 nan 0.000 0.216 490 P C 1.135 178.256 177.300 -0.298 0.000 1.150 490 P CA 1.194 64.070 63.100 -0.372 0.000 0.843 490 P CB 0.029 31.131 31.700 -0.995 0.000 0.787 491 V N -5.254 114.386 119.914 -0.457 0.000 3.026 491 V HA -0.138 3.988 4.120 0.010 0.000 0.265 491 V C 1.371 177.243 176.094 -0.371 0.000 1.121 491 V CA 1.628 63.695 62.300 -0.388 0.000 1.142 491 V CB -1.774 29.723 31.823 -0.543 0.000 0.730 491 V HN -0.058 nan 8.190 nan 0.000 0.503 492 F N 0.274 120.219 119.950 -0.007 0.000 2.693 492 F HA 0.522 5.055 4.527 0.010 0.000 0.303 492 F C 0.856 176.676 175.800 0.033 0.000 1.097 492 F CA -0.912 57.096 58.000 0.013 0.000 1.330 492 F CB -0.239 38.763 39.000 0.002 0.000 1.067 492 F HN 0.084 nan 8.300 nan 0.000 0.565 493 L N 0.969 122.293 121.223 0.168 0.000 2.379 493 L HA 0.403 4.749 4.340 0.010 0.000 0.269 493 L C -2.054 174.932 176.870 0.194 0.000 1.084 493 L CA -2.050 52.896 54.840 0.177 0.000 0.802 493 L CB 0.654 42.812 42.059 0.166 0.000 1.175 493 L HN -0.230 nan 8.230 nan 0.000 0.448 494 P HA 0.001 nan 4.420 nan 0.000 0.269 494 P C -0.020 177.400 177.300 0.199 0.000 1.215 494 P CA -0.212 63.021 63.100 0.221 0.000 0.780 494 P CB 0.510 32.379 31.700 0.282 0.000 0.898 495 D N 0.667 121.148 120.400 0.135 0.000 2.170 495 D HA -0.255 4.392 4.640 0.010 0.000 0.193 495 D C 1.596 177.940 176.300 0.072 0.000 1.004 495 D CA 1.779 55.836 54.000 0.095 0.000 0.860 495 D CB -0.552 40.289 40.800 0.069 0.000 0.931 495 D HN 0.495 nan 8.370 nan 0.000 0.448 496 Y N 0.575 120.836 120.300 -0.066 0.000 2.081 496 Y HA -0.336 4.218 4.550 0.008 0.000 0.280 496 Y C 2.147 177.910 175.900 -0.229 0.000 1.163 496 Y CA 1.725 59.701 58.100 -0.206 0.000 1.135 496 Y CB -0.606 37.627 38.460 -0.378 0.000 0.970 496 Y HN -0.012 nan 8.280 nan 0.000 0.498 497 Y N 0.098 120.426 120.300 0.046 0.000 2.286 497 Y HA -0.064 4.491 4.550 0.009 0.000 0.293 497 Y C 2.562 178.433 175.900 -0.049 0.000 1.124 497 Y CA 1.496 59.575 58.100 -0.034 0.000 1.178 497 Y CB -0.641 37.880 38.460 0.101 0.000 1.010 497 Y HN 0.074 nan 8.280 nan 0.000 0.536 498 K N 0.394 120.885 120.400 0.153 0.000 2.063 498 K HA -0.211 4.115 4.320 0.010 0.000 0.208 498 K C 1.944 178.604 176.600 0.099 0.000 1.048 498 K CA 1.652 58.026 56.287 0.146 0.000 0.928 498 K CB -0.006 32.592 32.500 0.163 0.000 0.713 498 K HN 0.078 nan 8.250 nan 0.000 0.442 499 E N 1.002 121.195 120.200 -0.011 0.000 2.110 499 E HA -0.150 4.206 4.350 0.010 0.000 0.193 499 E C 1.807 178.345 176.600 -0.103 0.000 0.988 499 E CA 1.171 57.525 56.400 -0.076 0.000 0.804 499 E CB 0.097 29.729 29.700 -0.114 0.000 0.745 499 E HN 0.344 nan 8.360 nan 0.000 0.458 500 K N 0.061 120.376 120.400 -0.142 0.000 2.057 500 K HA -0.068 4.259 4.320 0.010 0.000 0.206 500 K C 2.194 178.752 176.600 -0.069 0.000 1.050 500 K CA 1.060 57.271 56.287 -0.126 0.000 0.935 500 K CB -0.029 32.379 32.500 -0.153 0.000 0.715 500 K HN -0.035 nan 8.250 nan 0.000 0.439 501 V N 1.795 121.666 119.914 -0.073 0.000 2.358 501 V HA -0.241 3.885 4.120 0.010 0.000 0.246 501 V C 2.316 178.383 176.094 -0.045 0.000 1.047 501 V CA 1.599 63.785 62.300 -0.191 0.000 1.035 501 V CB -0.370 31.209 31.823 -0.408 0.000 0.658 501 V HN 0.315 nan 8.190 nan 0.000 0.452 502 K N 0.199 120.621 120.400 0.037 0.000 2.032 502 K HA -0.231 4.095 4.320 0.010 0.000 0.209 502 K C 2.112 178.639 176.600 -0.122 0.000 1.048 502 K CA 1.951 58.135 56.287 -0.172 0.000 0.927 502 K CB -0.113 32.159 32.500 -0.380 0.000 0.712 502 K HN 0.589 nan 8.250 nan 0.000 0.441 503 E N 0.221 120.376 120.200 -0.075 0.000 2.150 503 E HA -0.149 4.207 4.350 0.010 0.000 0.193 503 E C 2.045 178.657 176.600 0.020 0.000 0.985 503 E CA 1.018 57.404 56.400 -0.023 0.000 0.814 503 E CB -0.028 29.662 29.700 -0.017 0.000 0.752 503 E HN 0.372 nan 8.360 nan 0.000 0.466 504 I N 0.647 121.222 120.570 0.008 0.000 2.252 504 I HA -0.221 3.955 4.170 0.010 0.000 0.245 504 I C 2.297 178.405 176.117 -0.015 0.000 1.102 504 I CA 0.716 62.031 61.300 0.025 0.000 1.385 504 I CB -0.096 37.944 38.000 0.067 0.000 1.064 504 I HN -0.027 nan 8.210 nan 0.000 0.414 505 V N 0.760 120.666 119.914 -0.012 0.000 2.407 505 V HA -0.250 3.876 4.120 0.010 0.000 0.248 505 V C 2.286 178.427 176.094 0.080 0.000 1.055 505 V CA 1.798 64.081 62.300 -0.028 0.000 1.049 505 V CB -0.678 31.143 31.823 -0.005 0.000 0.662 505 V HN 0.438 nan 8.190 nan 0.000 0.455 506 E N -0.151 120.101 120.200 0.087 0.000 2.106 506 E HA -0.221 4.135 4.350 0.010 0.000 0.192 506 E C 2.109 178.795 176.600 0.144 0.000 0.984 506 E CA 1.126 57.608 56.400 0.135 0.000 0.806 506 E CB -0.190 29.540 29.700 0.050 0.000 0.750 506 E HN 0.415 nan 8.360 nan 0.000 0.458 507 L N 1.347 122.635 121.223 0.108 0.000 2.141 507 L HA -0.129 4.217 4.340 0.010 0.000 0.209 507 L C 2.322 179.267 176.870 0.124 0.000 1.094 507 L CA 1.556 56.494 54.840 0.164 0.000 0.763 507 L CB -0.245 41.923 42.059 0.182 0.000 0.908 507 L HN -0.066 nan 8.230 nan 0.000 0.437 508 R N -1.867 118.584 120.500 -0.082 0.000 2.066 508 R HA -0.216 4.130 4.340 0.010 0.000 0.232 508 R C 2.275 178.520 176.300 -0.091 0.000 1.131 508 R CA 1.851 57.804 56.100 -0.246 0.000 0.955 508 R CB -0.535 29.404 30.300 -0.602 0.000 0.851 508 R HN 0.358 nan 8.270 nan 0.000 0.432 509 Y N 0.963 121.270 120.300 0.012 0.000 2.274 509 Y HA -0.184 4.372 4.550 0.010 0.000 0.290 509 Y C 2.379 178.319 175.900 0.067 0.000 1.145 509 Y CA 1.728 59.857 58.100 0.049 0.000 1.203 509 Y CB -0.177 38.307 38.460 0.039 0.000 0.984 509 Y HN 0.117 nan 8.280 nan 0.000 0.533 510 K N -0.658 119.863 120.400 0.201 0.000 2.148 510 K HA -0.140 4.186 4.320 0.010 0.000 0.204 510 K C 1.008 177.589 176.600 -0.032 0.000 1.050 510 K CA 1.313 57.643 56.287 0.071 0.000 0.942 510 K CB -0.286 32.230 32.500 0.027 0.000 0.724 510 K HN 0.245 nan 8.250 nan 0.000 0.446 511 F N 0.142 120.159 119.950 0.112 0.000 2.727 511 F HA 0.092 4.625 4.527 0.011 0.000 0.302 511 F C 1.408 177.332 175.800 0.207 0.000 1.097 511 F CA -0.332 57.778 58.000 0.184 0.000 1.330 511 F CB 0.223 39.392 39.000 0.282 0.000 1.084 511 F HN -0.017 nan 8.300 nan 0.000 0.578 512 L N 1.584 122.965 121.223 0.264 0.000 2.043 512 L HA -0.144 4.202 4.340 0.010 0.000 0.212 512 L C -0.711 176.276 176.870 0.194 0.000 1.075 512 L CA 2.330 57.276 54.840 0.177 0.000 0.752 512 L CB -1.501 40.634 42.059 0.127 0.000 0.891 512 L HN -0.071 nan 8.230 nan 0.000 0.432 513 P HA -0.236 nan 4.420 nan 0.000 0.216 513 P C 1.216 178.806 177.300 0.484 0.000 1.150 513 P CA 1.473 64.804 63.100 0.385 0.000 0.843 513 P CB -0.218 31.721 31.700 0.399 0.000 0.787 514 Y N 0.154 120.637 120.300 0.305 0.000 2.163 514 Y HA -0.126 4.430 4.550 0.010 0.000 0.288 514 Y C 2.068 178.133 175.900 0.276 0.000 1.136 514 Y CA 1.152 59.443 58.100 0.318 0.000 1.147 514 Y CB -1.099 37.526 38.460 0.276 0.000 0.987 514 Y HN -0.181 nan 8.280 nan 0.000 0.509 515 I N -0.967 119.679 120.570 0.127 0.000 2.163 515 I HA -0.366 3.810 4.170 0.010 0.000 0.243 515 I C 2.116 178.135 176.117 -0.164 0.000 1.085 515 I CA 1.826 63.094 61.300 -0.054 0.000 1.347 515 I CB -0.627 37.425 38.000 0.087 0.000 1.044 515 I HN 0.217 nan 8.210 nan 0.000 0.408 516 Y N 1.483 121.599 120.300 -0.306 0.000 2.242 516 Y HA -0.219 4.337 4.550 0.010 0.000 0.291 516 Y C 2.789 178.572 175.900 -0.194 0.000 1.137 516 Y CA 1.285 59.096 58.100 -0.481 0.000 1.181 516 Y CB -0.358 37.770 38.460 -0.553 0.000 0.989 516 Y HN 0.079 nan 8.280 nan 0.000 0.527 517 S N 0.139 115.872 115.700 0.055 0.000 2.382 517 S HA -0.172 4.304 4.470 0.010 0.000 0.228 517 S C 2.087 176.628 174.600 -0.099 0.000 1.027 517 S CA 1.497 59.731 58.200 0.058 0.000 0.991 517 S CB -0.513 62.893 63.200 0.342 0.000 0.823 517 S HN 0.436 nan 8.310 nan 0.000 0.469 518 L N 1.005 122.160 121.223 -0.113 0.000 2.141 518 L HA -0.065 4.281 4.340 0.010 0.000 0.209 518 L C 2.730 179.529 176.870 -0.119 0.000 1.094 518 L CA 0.958 55.716 54.840 -0.137 0.000 0.763 518 L CB -0.650 41.269 42.059 -0.234 0.000 0.908 518 L HN 0.316 nan 8.230 nan 0.000 0.437 519 A N 0.203 122.911 122.820 -0.186 0.000 1.898 519 A HA -0.212 4.114 4.320 0.010 0.000 0.216 519 A C 2.211 179.713 177.584 -0.136 0.000 1.181 519 A CA 1.558 53.547 52.037 -0.080 0.000 0.620 519 A CB -0.605 18.125 19.000 -0.449 0.000 0.819 519 A HN 0.325 nan 8.150 nan 0.000 0.442 520 L N 0.175 121.203 121.223 -0.326 0.000 2.046 520 L HA -0.152 4.194 4.340 0.010 0.000 0.208 520 L C 2.239 179.001 176.870 -0.180 0.000 1.077 520 L CA 2.713 57.394 54.840 -0.265 0.000 0.747 520 L CB -0.641 41.252 42.059 -0.277 0.000 0.896 520 L HN 0.597 nan 8.230 nan 0.000 0.432 521 E N -0.594 119.501 120.200 -0.175 0.000 2.110 521 E HA -0.247 4.109 4.350 0.010 0.000 0.193 521 E C 2.058 178.538 176.600 -0.200 0.000 0.988 521 E CA 1.138 57.431 56.400 -0.178 0.000 0.804 521 E CB -0.148 29.481 29.700 -0.118 0.000 0.745 521 E HN 0.645 nan 8.360 nan 0.000 0.458 522 A N 0.964 123.700 122.820 -0.140 0.000 1.877 522 A HA -0.200 4.126 4.320 0.010 0.000 0.216 522 A C 2.338 179.805 177.584 -0.194 0.000 1.186 522 A CA 2.145 54.077 52.037 -0.176 0.000 0.620 522 A CB -0.800 18.084 19.000 -0.193 0.000 0.822 522 A HN 0.448 nan 8.150 nan 0.000 0.443 523 S N -0.411 115.220 115.700 -0.116 0.000 2.474 523 S HA -0.103 4.373 4.470 0.010 0.000 0.235 523 S C 1.470 175.995 174.600 -0.126 0.000 0.997 523 S CA 1.333 59.474 58.200 -0.100 0.000 0.949 523 S CB -0.266 62.915 63.200 -0.032 0.000 0.766 523 S HN 0.698 nan 8.310 nan 0.000 0.517 524 E N 0.913 121.018 120.200 -0.159 0.000 2.201 524 E HA 0.147 4.503 4.350 0.010 0.000 0.193 524 E C 1.562 178.033 176.600 -0.215 0.000 0.957 524 E CA 0.477 56.779 56.400 -0.164 0.000 0.858 524 E CB 0.141 29.746 29.700 -0.157 0.000 0.816 524 E HN 0.525 nan 8.360 nan 0.000 0.475 525 K N -0.792 119.418 120.400 -0.317 0.000 2.440 525 K HA 0.193 4.519 4.320 0.010 0.000 0.207 525 K C 0.632 177.010 176.600 -0.370 0.000 1.112 525 K CA 0.466 56.499 56.287 -0.423 0.000 1.036 525 K CB 1.797 33.838 32.500 -0.766 0.000 0.935 525 K HN 0.169 nan 8.250 nan 0.000 0.564 526 G N 2.382 111.008 108.800 -0.291 0.000 2.137 526 G HA2 -0.262 3.704 3.960 0.010 0.000 0.237 526 G HA3 -0.262 3.704 3.960 0.010 0.000 0.237 526 G C -0.561 174.316 174.900 -0.038 0.000 1.002 526 G CA -0.058 44.935 45.100 -0.179 0.000 0.702 526 G HN 0.510 nan 8.290 nan 0.000 0.515 527 H N 1.373 120.372 119.070 -0.118 0.000 2.580 527 H HA 0.366 4.928 4.556 0.011 0.000 0.322 527 H C -1.862 173.350 175.328 -0.195 0.000 1.082 527 H CA -1.639 54.350 56.048 -0.098 0.000 1.383 527 H CB 1.424 31.148 29.762 -0.063 0.000 1.450 527 H HN 0.196 nan 8.280 nan 0.000 0.505 528 P HA -0.063 nan 4.420 nan 0.000 0.274 528 P C 0.698 177.871 177.300 -0.213 0.000 1.231 528 P CA -0.146 62.809 63.100 -0.242 0.000 0.790 528 P CB 1.714 33.222 31.700 -0.320 0.000 0.951 529 V N 2.855 122.685 119.914 -0.139 0.000 2.255 529 V HA -0.126 4.000 4.120 0.010 0.000 0.243 529 V C 1.487 177.544 176.094 -0.061 0.000 1.038 529 V CA 1.551 63.814 62.300 -0.061 0.000 1.008 529 V CB -0.851 31.021 31.823 0.082 0.000 0.645 529 V HN 0.512 nan 8.190 nan 0.000 0.449 530 I N -0.391 120.159 120.570 -0.034 0.000 2.428 530 I HA 0.659 4.835 4.170 0.010 0.000 0.296 530 I C -0.313 175.728 176.117 -0.128 0.000 0.985 530 I CA -0.580 60.737 61.300 0.028 0.000 1.260 530 I CB 1.166 39.207 38.000 0.069 0.000 1.389 530 I HN 0.078 nan 8.210 nan 0.000 0.484 531 R N 4.687 125.132 120.500 -0.092 0.000 2.725 531 R HA 0.567 4.913 4.340 0.010 0.000 0.277 531 R C -2.842 173.360 176.300 -0.163 0.000 0.987 531 R CA -1.829 54.116 56.100 -0.258 0.000 0.901 531 R CB 1.871 31.878 30.300 -0.488 0.000 1.207 531 R HN 0.465 nan 8.270 nan 0.000 0.463 532 P HA 0.088 nan 4.420 nan 0.000 0.274 532 P C 0.585 177.641 177.300 -0.405 0.000 1.237 532 P CA -0.363 62.471 63.100 -0.445 0.000 0.793 532 P CB 0.890 32.020 31.700 -0.950 0.000 0.977 533 L N 1.146 122.233 121.223 -0.227 0.000 2.079 533 L HA -0.196 4.150 4.340 0.010 0.000 0.210 533 L C 2.430 179.327 176.870 0.044 0.000 1.081 533 L CA 1.842 56.684 54.840 0.003 0.000 0.752 533 L CB -1.144 40.926 42.059 0.017 0.000 0.896 533 L HN 0.380 nan 8.230 nan 0.000 0.433 534 F N -1.763 118.131 119.950 -0.094 0.000 2.546 534 F HA -0.187 4.346 4.527 0.009 0.000 0.298 534 F C 2.315 178.049 175.800 -0.110 0.000 1.120 534 F CA 0.346 58.160 58.000 -0.310 0.000 1.456 534 F CB -1.405 36.900 39.000 -1.159 0.000 1.088 534 F HN -0.045 nan 8.300 nan 0.000 0.572 535 Y N 1.555 121.704 120.300 -0.252 0.000 2.200 535 Y HA -0.062 4.494 4.550 0.009 0.000 0.290 535 Y C 2.102 177.921 175.900 -0.134 0.000 1.137 535 Y CA 1.905 59.934 58.100 -0.119 0.000 1.163 535 Y CB -0.185 38.138 38.460 -0.228 0.000 0.988 535 Y HN 0.016 nan 8.280 nan 0.000 0.518 536 E N -0.750 119.444 120.200 -0.011 0.000 2.318 536 E HA 0.030 4.386 4.350 0.010 0.000 0.193 536 E C -0.354 175.762 176.600 -0.808 0.000 0.998 536 E CA 0.497 56.642 56.400 -0.424 0.000 0.859 536 E CB 0.106 29.480 29.700 -0.545 0.000 0.812 536 E HN 0.454 nan 8.360 nan 0.000 0.492 537 F N 1.225 121.211 119.950 0.060 0.000 2.577 537 F HA 0.182 4.718 4.527 0.016 0.000 0.342 537 F C 1.450 177.301 175.800 0.086 0.000 1.479 537 F CA -0.514 57.531 58.000 0.075 0.000 1.110 537 F CB 0.305 39.362 39.000 0.094 0.000 1.306 537 F HN -0.140 nan 8.300 nan 0.000 0.554 538 Q N 0.012 119.912 119.800 0.166 0.000 2.364 538 Q HA -0.165 4.181 4.340 0.010 0.000 0.209 538 Q C 0.881 177.083 176.000 0.337 0.000 0.977 538 Q CA 1.858 57.812 55.803 0.252 0.000 0.885 538 Q CB -0.250 28.596 28.738 0.181 0.000 0.941 538 Q HN 0.557 nan 8.270 nan 0.000 0.464 539 D N 0.228 120.779 120.400 0.252 0.000 2.349 539 D HA -0.069 4.578 4.640 0.010 0.000 0.215 539 D C -0.361 176.086 176.300 0.244 0.000 1.016 539 D CA 0.093 54.227 54.000 0.223 0.000 0.870 539 D CB -0.005 40.889 40.800 0.157 0.000 0.917 539 D HN 0.188 nan 8.370 nan 0.000 0.524 540 D N 0.859 121.433 120.400 0.290 0.000 2.427 540 D HA 0.081 4.727 4.640 0.010 0.000 0.226 540 D C 0.552 177.041 176.300 0.315 0.000 1.076 540 D CA -0.533 53.615 54.000 0.247 0.000 0.849 540 D CB 1.256 42.173 40.800 0.194 0.000 1.052 540 D HN -0.298 nan 8.370 nan 0.000 0.515 541 D N 2.755 123.331 120.400 0.292 0.000 2.190 541 D HA -0.180 4.466 4.640 0.010 0.000 0.200 541 D C 0.924 177.395 176.300 0.285 0.000 0.992 541 D CA 1.010 55.201 54.000 0.319 0.000 0.854 541 D CB 0.189 41.142 40.800 0.256 0.000 0.936 541 D HN 0.539 nan 8.370 nan 0.000 0.462 542 D N -0.051 120.464 120.400 0.192 0.000 2.133 542 D HA -0.145 4.501 4.640 0.010 0.000 0.195 542 D C 2.051 178.429 176.300 0.130 0.000 0.997 542 D CA 0.715 54.795 54.000 0.133 0.000 0.840 542 D CB -0.156 40.689 40.800 0.075 0.000 0.947 542 D HN 0.133 nan 8.370 nan 0.000 0.452 543 M N -0.509 119.166 119.600 0.126 0.000 2.267 543 M HA -0.160 4.326 4.480 0.010 0.000 0.263 543 M C 1.363 177.695 176.300 0.054 0.000 1.063 543 M CA 1.122 56.453 55.300 0.053 0.000 1.090 543 M CB -1.061 31.556 32.600 0.029 0.000 1.392 543 M HN 0.207 nan 8.290 nan 0.000 0.422 544 Y N -0.253 120.080 120.300 0.054 0.000 2.578 544 Y HA -0.001 4.555 4.550 0.010 0.000 0.297 544 Y C 1.898 177.844 175.900 0.077 0.000 1.176 544 Y CA 0.477 58.577 58.100 0.000 0.000 1.315 544 Y CB -0.231 37.958 38.460 -0.452 0.000 1.031 544 Y HN 0.117 nan 8.280 nan 0.000 0.524 545 R N -0.586 120.032 120.500 0.197 0.000 2.437 545 R HA 0.208 4.555 4.340 0.010 0.000 0.257 545 R C -0.476 175.898 176.300 0.123 0.000 0.927 545 R CA -0.089 56.104 56.100 0.156 0.000 1.078 545 R CB 0.213 30.590 30.300 0.129 0.000 1.161 545 R HN 0.140 nan 8.270 nan 0.000 0.529 546 I N 1.858 122.493 120.570 0.108 0.000 2.322 546 I HA 0.080 4.256 4.170 0.010 0.000 0.292 546 I C 0.983 177.153 176.117 0.087 0.000 1.060 546 I CA 0.314 61.654 61.300 0.067 0.000 1.309 546 I CB 0.922 38.931 38.000 0.015 0.000 1.415 546 I HN 0.042 nan 8.210 nan 0.000 0.492 547 E N 2.913 123.167 120.200 0.090 0.000 2.641 547 E HA 0.034 4.390 4.350 0.010 0.000 0.224 547 E C -0.171 176.491 176.600 0.103 0.000 0.951 547 E CA 0.204 56.667 56.400 0.105 0.000 1.102 547 E CB 0.591 30.366 29.700 0.125 0.000 1.091 547 E HN 0.666 nan 8.360 nan 0.000 0.507 548 D N 0.929 121.379 120.400 0.083 0.000 2.427 548 D HA 0.133 4.779 4.640 0.010 0.000 0.224 548 D C -0.029 176.314 176.300 0.071 0.000 1.157 548 D CA -0.022 54.028 54.000 0.084 0.000 0.828 548 D CB 0.080 40.913 40.800 0.055 0.000 0.974 548 D HN -0.015 nan 8.370 nan 0.000 0.498 549 E N -0.266 119.991 120.200 0.094 0.000 2.356 549 E HA 0.495 4.851 4.350 0.010 0.000 0.275 549 E C -1.361 175.358 176.600 0.198 0.000 0.904 549 E CA -1.219 55.215 56.400 0.058 0.000 0.757 549 E CB 2.185 31.856 29.700 -0.048 0.000 1.232 549 E HN 0.235 nan 8.360 nan 0.000 0.442 550 Y N -1.029 119.296 120.300 0.042 0.000 2.581 550 Y HA 0.571 5.128 4.550 0.011 0.000 0.337 550 Y C -1.329 174.623 175.900 0.088 0.000 1.108 550 Y CA -1.461 56.675 58.100 0.058 0.000 1.033 550 Y CB 0.965 39.494 38.460 0.116 0.000 1.318 550 Y HN 0.247 nan 8.280 nan 0.000 0.459 551 M N 3.024 122.742 119.600 0.197 0.000 2.318 551 M HA 0.469 4.955 4.480 0.010 0.000 0.347 551 M C -1.064 175.318 176.300 0.137 0.000 1.175 551 M CA -0.925 54.446 55.300 0.119 0.000 1.075 551 M CB 1.693 34.368 32.600 0.125 0.000 1.614 551 M HN 0.616 nan 8.290 nan 0.000 0.456 552 V N 2.770 122.708 119.914 0.039 0.000 2.293 552 V HA 0.636 4.762 4.120 0.010 0.000 0.275 552 V C 0.784 176.893 176.094 0.026 0.000 1.021 552 V CA 0.146 62.457 62.300 0.018 0.000 0.815 552 V CB 0.286 31.986 31.823 -0.205 0.000 1.025 552 V HN 1.156 nan 8.190 nan 0.000 0.448 553 G N 4.742 113.504 108.800 -0.063 0.000 2.562 553 G HA2 -0.282 3.684 3.960 0.010 0.000 0.250 553 G HA3 -0.282 3.684 3.960 0.010 0.000 0.250 553 G C 0.625 175.477 174.900 -0.080 0.000 1.269 553 G CA 0.576 45.609 45.100 -0.111 0.000 0.919 553 G HN 0.724 nan 8.290 nan 0.000 0.574 554 K N -0.853 119.423 120.400 -0.207 0.000 2.352 554 K HA 0.278 4.604 4.320 0.010 0.000 0.194 554 K C 1.825 178.425 176.600 -0.000 0.000 1.038 554 K CA 1.026 57.201 56.287 -0.186 0.000 1.023 554 K CB 0.002 32.296 32.500 -0.345 0.000 0.840 554 K HN 0.515 nan 8.250 nan 0.000 0.519 555 Y N -0.061 120.326 120.300 0.146 0.000 2.524 555 Y HA 0.254 4.809 4.550 0.009 0.000 0.270 555 Y C 0.511 176.488 175.900 0.129 0.000 1.094 555 Y CA -0.438 57.707 58.100 0.074 0.000 1.276 555 Y CB 0.296 38.712 38.460 -0.073 0.000 1.130 555 Y HN -0.102 nan 8.280 nan 0.000 0.536 556 L N 1.305 122.682 121.223 0.258 0.000 2.313 556 L HA 0.511 4.857 4.340 0.010 0.000 0.283 556 L C -1.188 175.754 176.870 0.121 0.000 1.013 556 L CA -0.863 54.054 54.840 0.127 0.000 0.816 556 L CB 1.644 43.611 42.059 -0.154 0.000 1.236 556 L HN 0.043 nan 8.230 nan 0.000 0.419 557 L N 5.224 126.578 121.223 0.218 0.000 2.287 557 L HA 0.432 4.779 4.340 0.010 0.000 0.287 557 L C -1.610 175.323 176.870 0.105 0.000 1.022 557 L CA -0.544 54.354 54.840 0.097 0.000 0.814 557 L CB 1.169 43.174 42.059 -0.090 0.000 1.217 557 L HN 0.613 nan 8.230 nan 0.000 0.420 558 Y N 4.821 124.987 120.300 -0.224 0.000 2.350 558 Y HA 0.647 5.204 4.550 0.012 0.000 0.338 558 Y C -0.570 175.239 175.900 -0.151 0.000 0.961 558 Y CA -1.411 56.564 58.100 -0.208 0.000 1.100 558 Y CB 1.864 40.074 38.460 -0.418 0.000 1.179 558 Y HN 0.559 nan 8.280 nan 0.000 0.454 559 A N 9.474 132.137 122.820 -0.262 0.000 2.786 559 A HA 0.491 4.817 4.320 0.010 0.000 0.346 559 A C -2.837 174.484 177.584 -0.438 0.000 1.265 559 A CA -1.719 50.154 52.037 -0.274 0.000 0.858 559 A CB -0.387 18.577 19.000 -0.059 0.000 1.118 559 A HN 0.521 nan 8.150 nan 0.000 0.482 560 P HA 0.096 nan 4.420 nan 0.000 0.269 560 P C -0.286 176.939 177.300 -0.125 0.000 1.209 560 P CA 0.287 63.086 63.100 -0.501 0.000 0.776 560 P CB 0.856 32.338 31.700 -0.363 0.000 0.876 561 I N 3.070 123.634 120.570 -0.010 0.000 2.363 561 I HA 0.000 4.177 4.170 0.010 0.000 0.292 561 I C 1.318 177.500 176.117 0.109 0.000 1.075 561 I CA -0.257 61.077 61.300 0.057 0.000 1.333 561 I CB 0.786 38.837 38.000 0.085 0.000 1.415 561 I HN 0.169 nan 8.210 nan 0.000 0.502 562 V N 2.764 122.746 119.914 0.113 0.000 3.039 562 V HA 0.357 4.483 4.120 0.010 0.000 0.369 562 V C 0.355 176.620 176.094 0.285 0.000 1.344 562 V CA -0.118 62.289 62.300 0.179 0.000 1.270 562 V CB -0.948 30.941 31.823 0.110 0.000 1.284 562 V HN 0.709 nan 8.190 nan 0.000 0.518 563 S N -0.645 115.196 115.700 0.235 0.000 2.705 563 S HA 0.609 5.085 4.470 0.010 0.000 0.280 563 S C 0.118 174.569 174.600 -0.249 0.000 1.174 563 S CA -0.667 57.513 58.200 -0.034 0.000 0.823 563 S CB 1.914 65.069 63.200 -0.074 0.000 1.162 563 S HN 0.081 nan 8.310 nan 0.000 0.487 564 K N 0.755 120.790 120.400 -0.608 0.000 2.366 564 K HA 0.219 4.545 4.320 0.010 0.000 0.198 564 K C 0.403 176.909 176.600 -0.157 0.000 1.044 564 K CA 0.457 56.463 56.287 -0.467 0.000 0.973 564 K CB -0.247 31.925 32.500 -0.547 0.000 0.767 564 K HN 0.574 nan 8.250 nan 0.000 0.475 565 E N 0.710 120.838 120.200 -0.121 0.000 2.468 565 E HA -0.141 4.215 4.350 0.010 0.000 0.263 565 E C 0.659 177.252 176.600 -0.012 0.000 1.192 565 E CA 0.292 56.659 56.400 -0.055 0.000 1.016 565 E CB 0.372 30.047 29.700 -0.040 0.000 0.980 565 E HN 0.204 nan 8.360 nan 0.000 0.467 566 E N -0.076 120.119 120.200 -0.008 0.000 2.364 566 E HA -0.022 4.334 4.350 0.010 0.000 0.196 566 E C -0.195 176.405 176.600 -0.000 0.000 0.990 566 E CA 0.160 56.559 56.400 -0.001 0.000 0.886 566 E CB 0.484 30.179 29.700 -0.008 0.000 0.866 566 E HN 0.412 nan 8.360 nan 0.000 0.493 567 S N -0.603 115.099 115.700 0.005 0.000 2.651 567 S HA 0.670 5.146 4.470 0.010 0.000 0.279 567 S C -0.688 173.922 174.600 0.018 0.000 1.148 567 S CA -1.127 57.083 58.200 0.017 0.000 0.837 567 S CB 2.106 65.317 63.200 0.018 0.000 1.138 567 S HN 0.251 nan 8.310 nan 0.000 0.478 568 R N -0.068 120.449 120.500 0.029 0.000 2.795 568 R HA 0.701 5.047 4.340 0.010 0.000 0.268 568 R C -1.549 174.761 176.300 0.018 0.000 1.041 568 R CA -1.202 54.909 56.100 0.019 0.000 0.927 568 R CB 0.666 30.977 30.300 0.019 0.000 1.235 568 R HN 0.558 nan 8.270 nan 0.000 0.463 569 L N 1.579 122.803 121.223 0.002 0.000 2.305 569 L HA 0.456 4.802 4.340 0.010 0.000 0.281 569 L C -0.633 176.216 176.870 -0.034 0.000 1.085 569 L CA -1.027 53.806 54.840 -0.012 0.000 0.813 569 L CB 1.693 43.743 42.059 -0.015 0.000 1.157 569 L HN 0.337 nan 8.230 nan 0.000 0.436 570 V N 2.182 122.056 119.914 -0.066 0.000 2.448 570 V HA 0.285 4.411 4.120 0.010 0.000 0.295 570 V C 0.142 176.110 176.094 -0.210 0.000 1.025 570 V CA -0.531 61.684 62.300 -0.141 0.000 0.859 570 V CB 1.882 33.594 31.823 -0.186 0.000 0.988 570 V HN 0.719 nan 8.190 nan 0.000 0.431 571 T N 6.967 121.391 114.554 -0.216 0.000 2.743 571 T HA 0.560 4.916 4.350 0.010 0.000 0.293 571 T C -0.206 174.262 174.700 -0.387 0.000 0.945 571 T CA -0.099 61.862 62.100 -0.232 0.000 1.030 571 T CB 0.282 69.057 68.868 -0.155 0.000 0.912 571 T HN 0.336 nan 8.240 nan 0.000 0.483 572 L N 6.341 127.303 121.223 -0.435 0.000 2.295 572 L HA 0.436 4.782 4.340 0.010 0.000 0.285 572 L C -2.153 174.430 176.870 -0.479 0.000 1.035 572 L CA -2.373 52.057 54.840 -0.683 0.000 0.806 572 L CB 1.493 43.133 42.059 -0.700 0.000 1.214 572 L HN 0.337 nan 8.230 nan 0.000 0.426 573 P HA 0.120 nan 4.420 nan 0.000 0.277 573 P C -0.640 176.594 177.300 -0.110 0.000 1.276 573 P CA -0.742 62.044 63.100 -0.524 0.000 0.788 573 P CB 0.453 31.316 31.700 -1.396 0.000 1.114 574 R N 0.233 120.660 120.500 -0.121 0.000 2.697 574 R HA 0.366 4.712 4.340 0.010 0.000 0.265 574 R C 0.373 176.796 176.300 0.206 0.000 1.009 574 R CA 1.465 57.621 56.100 0.092 0.000 1.099 574 R CB -0.882 29.496 30.300 0.129 0.000 0.965 574 R HN 0.800 nan 8.270 nan 0.000 0.428 575 G N 1.991 110.881 108.800 0.149 0.000 2.525 575 G HA2 -0.165 3.801 3.960 0.010 0.000 0.685 575 G HA3 -0.165 3.801 3.960 0.010 0.000 0.685 575 G C -1.410 173.469 174.900 -0.036 0.000 1.290 575 G CA -0.758 44.355 45.100 0.020 0.000 0.915 575 G HN 0.565 nan 8.290 nan 0.000 0.548 576 K N -0.738 119.541 120.400 -0.202 0.000 2.110 576 K HA 0.587 4.913 4.320 0.010 0.000 0.263 576 K C -1.057 175.361 176.600 -0.304 0.000 0.975 576 K CA -0.330 55.913 56.287 -0.074 0.000 0.895 576 K CB 1.370 33.900 32.500 0.051 0.000 1.060 576 K HN 0.450 nan 8.250 nan 0.000 0.448 577 W N 1.847 123.296 121.300 0.247 0.000 2.883 577 W HA 0.244 4.913 4.660 0.015 0.000 0.335 577 W C -0.880 175.874 176.519 0.392 0.000 1.083 577 W CA -0.725 56.815 57.345 0.326 0.000 1.233 577 W CB 0.833 30.409 29.460 0.194 0.000 1.412 577 W HN 0.432 nan 8.180 nan 0.000 0.490 578 Y N 4.039 124.619 120.300 0.467 0.000 2.335 578 Y HA 0.335 4.894 4.550 0.015 0.000 0.339 578 Y C 0.189 176.222 175.900 0.222 0.000 0.987 578 Y CA -0.932 57.274 58.100 0.176 0.000 1.140 578 Y CB 0.731 39.078 38.460 -0.188 0.000 1.173 578 Y HN 0.394 nan 8.280 nan 0.000 0.486 579 N N 5.853 124.348 118.700 -0.341 0.000 2.399 579 N HA -0.109 4.637 4.740 0.010 0.000 0.259 579 N C 0.722 175.752 175.510 -0.801 0.000 1.160 579 N CA 0.332 53.115 53.050 -0.444 0.000 0.946 579 N CB -0.005 38.346 38.487 -0.227 0.000 1.156 579 N HN 0.959 nan 8.380 nan 0.000 0.489 580 Y N 4.510 124.386 120.300 -0.707 0.000 2.181 580 Y HA -0.228 4.327 4.550 0.008 0.000 0.284 580 Y C 0.890 176.367 175.900 -0.705 0.000 1.179 580 Y CA 1.938 59.634 58.100 -0.674 0.000 1.179 580 Y CB -0.108 37.956 38.460 -0.661 0.000 0.973 580 Y HN 0.633 nan 8.280 nan 0.000 0.519 581 W N -0.066 120.996 121.300 -0.397 0.000 2.539 581 W HA -0.019 4.646 4.660 0.007 0.000 0.281 581 W C 1.903 178.232 176.519 -0.317 0.000 1.220 581 W CA 0.874 57.977 57.345 -0.404 0.000 1.332 581 W CB -0.345 28.909 29.460 -0.343 0.000 1.095 581 W HN 0.264 nan 8.180 nan 0.000 0.571 582 N N -0.856 117.788 118.700 -0.094 0.000 2.184 582 N HA 0.199 4.945 4.740 0.010 0.000 0.206 582 N C 1.339 176.744 175.510 -0.174 0.000 1.151 582 N CA 0.646 53.644 53.050 -0.088 0.000 0.878 582 N CB 0.236 38.713 38.487 -0.017 0.000 1.014 582 N HN 0.077 nan 8.380 nan 0.000 0.512 583 G N 0.267 108.834 108.800 -0.388 0.000 2.184 583 G HA2 -0.377 3.589 3.960 0.010 0.000 0.264 583 G HA3 -0.377 3.589 3.960 0.010 0.000 0.264 583 G C -0.216 174.571 174.900 -0.190 0.000 0.975 583 G CA 0.453 45.314 45.100 -0.398 0.000 0.642 583 G HN 0.756 nan 8.290 nan 0.000 0.536 584 E N 0.498 120.612 120.200 -0.142 0.000 2.392 584 E HA 0.385 4.741 4.350 0.010 0.000 0.264 584 E C 0.275 176.914 176.600 0.065 0.000 1.024 584 E CA -0.624 55.773 56.400 -0.005 0.000 0.903 584 E CB 0.240 29.957 29.700 0.030 0.000 0.963 584 E HN 0.165 nan 8.360 nan 0.000 0.432 585 I N 5.590 126.234 120.570 0.123 0.000 2.321 585 I HA 0.274 4.450 4.170 0.010 0.000 0.291 585 I C -0.223 176.005 176.117 0.186 0.000 0.998 585 I CA -0.604 60.812 61.300 0.192 0.000 1.227 585 I CB 0.725 38.833 38.000 0.180 0.000 1.368 585 I HN 0.486 nan 8.210 nan 0.000 0.466 586 I N 6.120 126.835 120.570 0.242 0.000 2.530 586 I HA 0.337 4.513 4.170 0.010 0.000 0.297 586 I C 0.393 176.651 176.117 0.236 0.000 1.011 586 I CA -0.550 60.872 61.300 0.203 0.000 1.107 586 I CB 1.162 39.271 38.000 0.182 0.000 1.285 586 I HN 0.361 nan 8.210 nan 0.000 0.436 587 N N 3.315 122.116 118.700 0.168 0.000 2.497 587 N HA 0.241 4.987 4.740 0.010 0.000 0.271 587 N C 0.244 175.862 175.510 0.180 0.000 1.142 587 N CA 0.023 53.169 53.050 0.161 0.000 0.965 587 N CB 1.578 40.128 38.487 0.105 0.000 1.077 587 N HN 0.894 nan 8.380 nan 0.000 0.462 588 G N 0.805 109.751 108.800 0.243 0.000 2.732 588 G HA2 0.058 4.024 3.960 0.010 0.000 0.244 588 G HA3 0.058 4.024 3.960 0.010 0.000 0.244 588 G C 0.254 175.207 174.900 0.089 0.000 1.226 588 G CA 0.176 45.420 45.100 0.239 0.000 0.860 588 G HN 0.638 nan 8.290 nan 0.000 0.583 589 K N -1.450 118.960 120.400 0.016 0.000 3.549 589 K HA -0.152 4.174 4.320 0.010 0.000 0.275 589 K C 0.006 176.597 176.600 -0.015 0.000 1.060 589 K CA 1.014 57.292 56.287 -0.014 0.000 0.812 589 K CB -1.653 30.859 32.500 0.020 0.000 1.374 589 K HN 1.632 nan 8.250 nan 0.000 0.455 590 S N -1.967 113.702 115.700 -0.053 0.000 2.611 590 S HA 0.775 5.251 4.470 0.010 0.000 0.268 590 S C -0.800 173.748 174.600 -0.087 0.000 1.156 590 S CA -0.577 57.596 58.200 -0.045 0.000 0.817 590 S CB 2.217 65.408 63.200 -0.016 0.000 1.122 590 S HN 0.271 nan 8.310 nan 0.000 0.466 591 V N 1.591 121.466 119.914 -0.064 0.000 2.487 591 V HA 0.815 4.941 4.120 0.010 0.000 0.298 591 V C -0.146 175.914 176.094 -0.056 0.000 1.028 591 V CA -0.262 61.992 62.300 -0.076 0.000 0.860 591 V CB 1.135 32.928 31.823 -0.049 0.000 0.991 591 V HN 1.265 nan 8.190 nan 0.000 0.427 592 V N 1.905 121.775 119.914 -0.073 0.000 3.102 592 V HA 0.698 4.824 4.120 0.010 0.000 0.312 592 V C -0.557 175.534 176.094 -0.003 0.000 1.135 592 V CA -1.180 61.103 62.300 -0.028 0.000 1.022 592 V CB 2.065 33.877 31.823 -0.018 0.000 1.056 592 V HN 0.781 nan 8.190 nan 0.000 0.436 593 K N 1.813 122.233 120.400 0.032 0.000 2.172 593 K HA 0.535 4.861 4.320 0.010 0.000 0.276 593 K C 0.460 177.119 176.600 0.098 0.000 1.013 593 K CA -0.042 56.273 56.287 0.047 0.000 0.913 593 K CB 1.293 33.815 32.500 0.037 0.000 1.055 593 K HN 1.152 nan 8.250 nan 0.000 0.461 594 S N 1.704 117.471 115.700 0.112 0.000 2.580 594 S HA -0.003 4.473 4.470 0.010 0.000 0.266 594 S C 0.923 175.599 174.600 0.126 0.000 1.354 594 S CA 0.157 58.461 58.200 0.173 0.000 1.008 594 S CB 1.107 64.397 63.200 0.150 0.000 0.898 594 S HN 0.799 nan 8.310 nan 0.000 0.555 595 T N -3.202 111.435 114.554 0.138 0.000 3.004 595 T HA 0.273 4.629 4.350 0.010 0.000 0.266 595 T C 0.052 174.798 174.700 0.076 0.000 0.986 595 T CA 0.009 62.166 62.100 0.095 0.000 0.902 595 T CB -0.421 68.508 68.868 0.101 0.000 1.118 595 T HN 0.872 nan 8.240 nan 0.000 0.522 596 H N -0.099 118.938 119.070 -0.055 0.000 2.907 596 H HA 0.541 5.102 4.556 0.007 0.000 0.361 596 H C 0.699 175.943 175.328 -0.140 0.000 1.194 596 H CA -0.589 55.331 56.048 -0.214 0.000 1.152 596 H CB 1.867 31.308 29.762 -0.536 0.000 1.867 596 H HN -0.073 nan 8.280 nan 0.000 0.561 597 E N 0.877 120.738 120.200 -0.565 0.000 2.204 597 E HA 0.009 4.365 4.350 0.010 0.000 0.194 597 E C -0.118 176.525 176.600 0.073 0.000 0.989 597 E CA 0.716 56.987 56.400 -0.214 0.000 0.824 597 E CB 0.298 29.824 29.700 -0.291 0.000 0.756 597 E HN 0.321 nan 8.360 nan 0.000 0.477 598 L N 1.932 123.336 121.223 0.301 0.000 2.387 598 L HA 0.320 4.666 4.340 0.010 0.000 0.259 598 L C -2.518 174.719 176.870 0.611 0.000 1.050 598 L CA -2.100 53.046 54.840 0.510 0.000 0.922 598 L CB 1.122 43.495 42.059 0.524 0.000 1.280 598 L HN -0.308 nan 8.230 nan 0.000 0.449 599 P HA 0.151 nan 4.420 nan 0.000 0.263 599 P C -0.508 177.028 177.300 0.394 0.000 1.345 599 P CA 0.624 63.943 63.100 0.366 0.000 1.119 599 P CB 0.071 31.960 31.700 0.315 0.000 1.363 600 I N 4.235 124.913 120.570 0.181 0.000 2.433 600 I HA 0.387 4.563 4.170 0.010 0.000 0.292 600 I C -0.387 175.556 176.117 -0.289 0.000 1.001 600 I CA -0.864 60.469 61.300 0.055 0.000 1.119 600 I CB 1.393 39.357 38.000 -0.060 0.000 1.289 600 I HN 0.194 nan 8.210 nan 0.000 0.438 601 Y N 5.623 126.006 120.300 0.138 0.000 2.442 601 Y HA 0.560 5.112 4.550 0.003 0.000 0.344 601 Y C -0.487 175.644 175.900 0.384 0.000 0.976 601 Y CA -0.792 57.458 58.100 0.249 0.000 1.040 601 Y CB 1.727 40.334 38.460 0.245 0.000 1.228 601 Y HN 0.256 nan 8.280 nan 0.000 0.451 602 L N 3.615 125.181 121.223 0.572 0.000 2.309 602 L HA 0.565 4.911 4.340 0.010 0.000 0.282 602 L C 0.237 177.403 176.870 0.494 0.000 1.036 602 L CA -0.876 54.257 54.840 0.488 0.000 0.806 602 L CB 1.571 43.882 42.059 0.419 0.000 1.220 602 L HN 0.598 nan 8.230 nan 0.000 0.429 603 R N 2.218 122.822 120.500 0.173 0.000 2.490 603 R HA 0.085 4.431 4.340 0.010 0.000 0.280 603 R C 0.025 176.058 176.300 -0.445 0.000 1.077 603 R CA -0.442 55.390 56.100 -0.446 0.000 1.065 603 R CB 0.794 30.838 30.300 -0.426 0.000 1.003 603 R HN 0.612 nan 8.270 nan 0.000 0.470 604 E N 2.249 122.004 120.200 -0.742 0.000 2.328 604 E HA 0.105 4.461 4.350 0.010 0.000 0.265 604 E C -0.420 175.738 176.600 -0.738 0.000 1.057 604 E CA 0.737 56.401 56.400 -1.226 0.000 0.916 604 E CB 0.234 29.440 29.700 -0.823 0.000 0.993 604 E HN 0.861 nan 8.360 nan 0.000 0.446 605 G N 3.236 111.598 108.800 -0.730 0.000 2.797 605 G HA2 -0.140 3.826 3.960 0.010 0.000 0.192 605 G HA3 -0.140 3.826 3.960 0.010 0.000 0.192 605 G C -0.572 173.999 174.900 -0.549 0.000 1.101 605 G CA -0.153 44.677 45.100 -0.449 0.000 0.930 605 G HN 0.461 nan 8.290 nan 0.000 0.512 606 S N -0.539 114.755 115.700 -0.677 0.000 2.548 606 S HA 0.836 5.312 4.470 0.010 0.000 0.286 606 S C -0.233 173.847 174.600 -0.866 0.000 1.098 606 S CA -0.680 56.838 58.200 -1.137 0.000 0.930 606 S CB 2.117 64.975 63.200 -0.569 0.000 1.070 606 S HN 0.541 nan 8.310 nan 0.000 0.480 607 I N 2.786 122.696 120.570 -1.100 0.000 2.500 607 I HA 0.458 4.634 4.170 0.010 0.000 0.286 607 I C -1.331 174.437 176.117 -0.580 0.000 1.063 607 I CA -0.326 60.643 61.300 -0.552 0.000 1.062 607 I CB 1.390 39.207 38.000 -0.306 0.000 1.223 607 I HN 0.461 nan 8.210 nan 0.000 0.435 608 I N 8.386 128.706 120.570 -0.417 0.000 2.439 608 I HA 0.355 4.531 4.170 0.010 0.000 0.285 608 I C -2.435 173.569 176.117 -0.189 0.000 1.021 608 I CA -1.856 59.170 61.300 -0.456 0.000 1.091 608 I CB 2.346 40.050 38.000 -0.493 0.000 1.242 608 I HN 0.226 nan 8.210 nan 0.000 0.439 609 P HA 0.363 nan 4.420 nan 0.000 0.286 609 P C -1.031 176.324 177.300 0.091 0.000 1.269 609 P CA -0.176 63.002 63.100 0.129 0.000 0.787 609 P CB 1.457 33.353 31.700 0.327 0.000 0.920 610 L N 1.172 122.404 121.223 0.015 0.000 2.286 610 L HA 0.468 4.814 4.340 0.010 0.000 0.265 610 L C 1.004 177.895 176.870 0.035 0.000 1.012 610 L CA -1.271 53.529 54.840 -0.067 0.000 0.818 610 L CB 1.214 43.145 42.059 -0.215 0.000 1.337 610 L HN 0.367 nan 8.230 nan 0.000 0.438 611 E N 0.445 120.659 120.200 0.024 0.000 2.442 611 E HA 0.124 4.480 4.350 0.010 0.000 0.262 611 E C 0.652 177.294 176.600 0.070 0.000 1.004 611 E CA 0.890 57.337 56.400 0.078 0.000 0.928 611 E CB 0.386 30.131 29.700 0.075 0.000 0.937 611 E HN 0.771 nan 8.360 nan 0.000 0.446 612 G N 4.391 113.248 108.800 0.095 0.000 2.198 612 G HA2 -0.285 3.682 3.960 0.010 0.000 0.257 612 G HA3 -0.285 3.682 3.960 0.010 0.000 0.257 612 G C 0.142 175.120 174.900 0.129 0.000 1.042 612 G CA 0.174 45.331 45.100 0.095 0.000 0.791 612 G HN 0.879 nan 8.290 nan 0.000 0.502 613 D N -1.013 119.475 120.400 0.147 0.000 2.983 613 D HA -0.152 4.494 4.640 0.010 0.000 0.225 613 D C 0.682 177.047 176.300 0.108 0.000 1.174 613 D CA 1.845 55.944 54.000 0.165 0.000 0.831 613 D CB -0.642 40.328 40.800 0.282 0.000 1.104 613 D HN 0.852 nan 8.370 nan 0.000 0.421 614 E N -0.498 119.745 120.200 0.071 0.000 2.392 614 E HA 0.426 4.782 4.350 0.010 0.000 0.256 614 E C -0.123 176.492 176.600 0.025 0.000 1.145 614 E CA -0.254 56.163 56.400 0.027 0.000 0.929 614 E CB 0.954 30.649 29.700 -0.008 0.000 0.998 614 E HN 0.040 nan 8.360 nan 0.000 0.442 615 L N 2.670 123.897 121.223 0.005 0.000 2.493 615 L HA 0.427 4.773 4.340 0.010 0.000 0.265 615 L C -1.574 175.274 176.870 -0.036 0.000 0.954 615 L CA -0.098 54.745 54.840 0.004 0.000 0.844 615 L CB 1.625 43.720 42.059 0.061 0.000 1.302 615 L HN 0.422 nan 8.230 nan 0.000 0.405 616 I N 5.055 125.579 120.570 -0.077 0.000 2.378 616 I HA 0.630 4.806 4.170 0.010 0.000 0.291 616 I C -0.898 175.140 176.117 -0.132 0.000 0.992 616 I CA -0.927 60.315 61.300 -0.096 0.000 1.154 616 I CB 1.931 39.879 38.000 -0.086 0.000 1.315 616 I HN 0.217 nan 8.210 nan 0.000 0.448 617 V N 6.498 126.341 119.914 -0.119 0.000 2.588 617 V HA 0.391 4.517 4.120 0.010 0.000 0.304 617 V C -1.383 174.665 176.094 -0.077 0.000 1.042 617 V CA -0.753 61.470 62.300 -0.127 0.000 0.877 617 V CB 2.123 33.887 31.823 -0.098 0.000 0.996 617 V HN 0.530 nan 8.190 nan 0.000 0.425 618 Y N 3.866 123.999 120.300 -0.278 0.000 2.344 618 Y HA 0.682 5.238 4.550 0.009 0.000 0.328 618 Y C 0.180 175.938 175.900 -0.236 0.000 1.067 618 Y CA -0.112 57.828 58.100 -0.266 0.000 1.247 618 Y CB 1.201 39.476 38.460 -0.308 0.000 1.113 618 Y HN 1.134 nan 8.280 nan 0.000 0.465 619 G N 4.707 113.452 108.800 -0.091 0.000 2.632 619 G HA2 -0.156 3.811 3.960 0.010 0.000 0.224 619 G HA3 -0.156 3.811 3.960 0.010 0.000 0.224 619 G C -1.112 173.667 174.900 -0.201 0.000 1.341 619 G CA -0.361 44.589 45.100 -0.250 0.000 0.880 619 G HN 0.661 nan 8.290 nan 0.000 0.566 620 E N -0.190 119.891 120.200 -0.197 0.000 2.166 620 E HA 0.671 5.027 4.350 0.010 0.000 0.275 620 E C 0.054 176.569 176.600 -0.142 0.000 0.941 620 E CA -0.006 56.307 56.400 -0.145 0.000 0.784 620 E CB 2.090 31.729 29.700 -0.102 0.000 1.115 620 E HN 0.738 nan 8.360 nan 0.000 0.399 621 T N 0.759 115.244 114.554 -0.114 0.000 2.663 621 T HA 0.329 4.685 4.350 0.010 0.000 0.305 621 T C -1.763 172.937 174.700 0.001 0.000 1.660 621 T CA -0.581 61.490 62.100 -0.048 0.000 0.976 621 T CB 1.595 70.415 68.868 -0.081 0.000 1.705 621 T HN 0.270 nan 8.240 nan 0.000 0.494 622 S N 0.735 116.496 115.700 0.102 0.000 2.538 622 S HA 0.842 5.319 4.470 0.010 0.000 0.288 622 S C -1.896 172.877 174.600 0.287 0.000 1.108 622 S CA -0.553 57.716 58.200 0.115 0.000 0.971 622 S CB 0.885 64.121 63.200 0.059 0.000 1.041 622 S HN 0.607 nan 8.310 nan 0.000 0.483 623 F N 3.634 123.623 119.950 0.064 0.000 2.581 623 F HA 0.565 5.099 4.527 0.012 0.000 0.311 623 F C -0.914 174.920 175.800 0.057 0.000 1.113 623 F CA -0.712 57.365 58.000 0.127 0.000 0.935 623 F CB 1.591 40.730 39.000 0.232 0.000 1.232 623 F HN 0.540 nan 8.300 nan 0.000 0.445 624 K N 6.127 126.064 120.400 -0.772 0.000 2.293 624 K HA 0.426 4.752 4.320 0.010 0.000 0.267 624 K C -0.292 175.765 176.600 -0.904 0.000 1.010 624 K CA -0.692 55.228 56.287 -0.611 0.000 0.875 624 K CB 0.989 33.270 32.500 -0.366 0.000 1.106 624 K HN 0.873 nan 8.250 nan 0.000 0.450 625 R N 2.584 122.796 120.500 -0.479 0.000 2.679 625 R HA -0.000 4.346 4.340 0.010 0.000 0.269 625 R C 0.992 177.161 176.300 -0.219 0.000 1.076 625 R CA 0.044 55.994 56.100 -0.250 0.000 1.160 625 R CB 0.320 30.568 30.300 -0.086 0.000 1.054 625 R HN 0.728 nan 8.270 nan 0.000 0.507 626 Y N 0.436 120.700 120.300 -0.061 0.000 2.315 626 Y HA -0.147 4.409 4.550 0.010 0.000 0.288 626 Y C 1.060 176.942 175.900 -0.031 0.000 1.154 626 Y CA 1.293 59.333 58.100 -0.101 0.000 1.229 626 Y CB -0.325 38.101 38.460 -0.057 0.000 0.980 626 Y HN 0.617 nan 8.280 nan 0.000 0.540 627 D N 0.056 120.163 120.400 -0.488 0.000 2.325 627 D HA -0.051 4.595 4.640 0.010 0.000 0.234 627 D C 0.836 177.063 176.300 -0.121 0.000 1.122 627 D CA 0.645 54.501 54.000 -0.241 0.000 0.850 627 D CB -0.859 39.719 40.800 -0.369 0.000 0.921 627 D HN 0.665 nan 8.370 nan 0.000 0.513 628 N N -0.144 118.484 118.700 -0.119 0.000 2.972 628 N HA -0.239 4.507 4.740 0.010 0.000 0.225 628 N C -0.358 175.102 175.510 -0.083 0.000 0.883 628 N CA 0.941 53.938 53.050 -0.089 0.000 1.010 628 N CB -1.627 36.833 38.487 -0.045 0.000 1.052 628 N HN 0.339 nan 8.380 nan 0.000 0.598 629 A N 1.455 124.224 122.820 -0.084 0.000 2.451 629 A HA 0.390 4.716 4.320 0.010 0.000 0.266 629 A C 0.130 177.686 177.584 -0.047 0.000 1.119 629 A CA 0.173 52.193 52.037 -0.028 0.000 0.786 629 A CB 0.080 19.091 19.000 0.017 0.000 1.061 629 A HN 0.418 nan 8.150 nan 0.000 0.503 630 E N 1.867 122.045 120.200 -0.036 0.000 2.197 630 E HA 0.509 4.865 4.350 0.010 0.000 0.281 630 E C -0.857 175.696 176.600 -0.080 0.000 0.995 630 E CA -0.106 56.255 56.400 -0.064 0.000 0.808 630 E CB 1.492 31.157 29.700 -0.059 0.000 1.093 630 E HN 0.634 nan 8.360 nan 0.000 0.394 631 I N 2.059 122.572 120.570 -0.095 0.000 2.474 631 I HA 0.334 4.510 4.170 0.010 0.000 0.294 631 I C -0.397 175.619 176.117 -0.167 0.000 1.005 631 I CA -0.598 60.545 61.300 -0.261 0.000 1.113 631 I CB 2.138 39.992 38.000 -0.244 0.000 1.289 631 I HN 0.384 nan 8.210 nan 0.000 0.436 632 T N 3.275 117.684 114.554 -0.241 0.000 2.881 632 T HA 0.460 4.816 4.350 0.010 0.000 0.290 632 T C -0.476 174.131 174.700 -0.154 0.000 1.000 632 T CA -0.765 61.253 62.100 -0.137 0.000 0.978 632 T CB 1.724 70.539 68.868 -0.088 0.000 0.997 632 T HN 0.691 nan 8.240 nan 0.000 0.443 633 S N 1.647 117.276 115.700 -0.119 0.000 2.513 633 S HA 0.932 5.408 4.470 0.010 0.000 0.299 633 S C -0.387 174.163 174.600 -0.084 0.000 1.087 633 S CA -0.664 57.470 58.200 -0.110 0.000 1.012 633 S CB 1.564 64.688 63.200 -0.126 0.000 1.044 633 S HN 0.984 nan 8.310 nan 0.000 0.485 634 S N 1.033 116.693 115.700 -0.067 0.000 2.636 634 S HA 0.727 5.203 4.470 0.010 0.000 0.268 634 S C 0.539 175.113 174.600 -0.045 0.000 1.159 634 S CA -0.201 57.966 58.200 -0.055 0.000 0.815 634 S CB 0.441 63.615 63.200 -0.044 0.000 1.130 634 S HN 2.279 nan 8.310 nan 0.000 0.471 635 S N 1.934 117.610 115.700 -0.039 0.000 4.136 635 S HA -0.409 4.067 4.470 0.010 0.000 0.538 635 S C 0.379 174.959 174.600 -0.032 0.000 0.962 635 S CA 1.966 60.147 58.200 -0.032 0.000 3.423 635 S CB -1.962 61.223 63.200 -0.025 0.000 2.319 635 S HN 1.067 nan 8.310 nan 0.000 0.464 636 N N 2.074 120.757 118.700 -0.028 0.000 2.553 636 N HA 0.430 5.176 4.740 0.010 0.000 0.298 636 N C -0.874 174.624 175.510 -0.021 0.000 1.596 636 N CA 0.001 53.034 53.050 -0.029 0.000 0.910 636 N CB 0.842 39.311 38.487 -0.030 0.000 1.336 636 N HN 0.644 nan 8.380 nan 0.000 0.497 637 E N 1.418 121.605 120.200 -0.022 0.000 2.292 637 E HA 0.406 4.762 4.350 0.010 0.000 0.272 637 E C -1.392 175.194 176.600 -0.023 0.000 0.881 637 E CA -0.569 55.825 56.400 -0.010 0.000 0.754 637 E CB 1.845 31.541 29.700 -0.007 0.000 1.201 637 E HN 0.123 nan 8.360 nan 0.000 0.425 638 I N 4.260 124.831 120.570 0.002 0.000 2.382 638 I HA 0.324 4.500 4.170 0.010 0.000 0.285 638 I C -0.318 175.778 176.117 -0.034 0.000 1.007 638 I CA -0.678 60.586 61.300 -0.060 0.000 1.142 638 I CB 1.407 39.394 38.000 -0.022 0.000 1.289 638 I HN 0.257 nan 8.210 nan 0.000 0.453 639 K N 5.512 125.832 120.400 -0.135 0.000 2.098 639 K HA 0.654 4.980 4.320 0.010 0.000 0.258 639 K C -1.264 175.190 176.600 -0.243 0.000 0.973 639 K CA -0.501 55.764 56.287 -0.036 0.000 0.898 639 K CB 1.521 34.008 32.500 -0.022 0.000 1.057 639 K HN 0.230 nan 8.250 nan 0.000 0.447 640 F N 0.279 120.227 119.950 -0.003 0.000 2.518 640 F HA 0.108 4.641 4.527 0.010 0.000 0.323 640 F C 1.347 177.144 175.800 -0.005 0.000 1.129 640 F CA -0.827 57.172 58.000 -0.001 0.000 0.920 640 F CB 1.969 40.966 39.000 -0.004 0.000 1.160 640 F HN 0.612 nan 8.300 nan 0.000 0.440 641 S N 2.448 118.219 115.700 0.118 0.000 2.469 641 S HA -0.017 4.459 4.470 0.010 0.000 0.238 641 S C 0.469 175.115 174.600 0.076 0.000 0.998 641 S CA 0.478 58.718 58.200 0.067 0.000 0.957 641 S CB -0.349 62.865 63.200 0.023 0.000 0.764 641 S HN 0.773 nan 8.310 nan 0.000 0.514 642 R N -0.361 120.208 120.500 0.115 0.000 2.728 642 R HA 0.373 4.719 4.340 0.010 0.000 0.274 642 R C -1.466 174.877 176.300 0.071 0.000 1.032 642 R CA -0.938 55.207 56.100 0.074 0.000 0.866 642 R CB 0.461 30.789 30.300 0.046 0.000 1.263 642 R HN 0.135 nan 8.270 nan 0.000 0.475 643 E N 2.345 122.558 120.200 0.023 0.000 2.417 643 E HA 0.199 4.555 4.350 0.010 0.000 0.261 643 E C -0.441 176.150 176.600 -0.014 0.000 1.000 643 E CA -0.133 56.254 56.400 -0.021 0.000 0.919 643 E CB 0.421 30.111 29.700 -0.017 0.000 0.955 643 E HN 0.430 nan 8.360 nan 0.000 0.455 644 I N 1.477 122.006 120.570 -0.070 0.000 2.894 644 I HA 0.394 4.570 4.170 0.010 0.000 0.302 644 I C -1.337 174.757 176.117 -0.037 0.000 1.188 644 I CA -1.320 59.972 61.300 -0.013 0.000 1.014 644 I CB 1.357 39.385 38.000 0.047 0.000 1.242 644 I HN 0.442 nan 8.210 nan 0.000 0.430 645 Y N 4.211 124.472 120.300 -0.065 0.000 2.309 645 Y HA 0.667 5.223 4.550 0.010 0.000 0.327 645 Y C -0.839 175.030 175.900 -0.051 0.000 1.172 645 Y CA 0.016 58.079 58.100 -0.062 0.000 1.280 645 Y CB 1.356 39.799 38.460 -0.028 0.000 1.234 645 Y HN 0.440 nan 8.280 nan 0.000 0.512 646 V N 6.573 126.105 119.914 -0.636 0.000 2.569 646 V HA 0.182 4.308 4.120 0.010 0.000 0.301 646 V C 0.093 175.871 176.094 -0.528 0.000 1.044 646 V CA 0.021 62.096 62.300 -0.374 0.000 0.874 646 V CB 1.208 32.877 31.823 -0.257 0.000 1.002 646 V HN 1.000 nan 8.190 nan 0.000 0.424 647 S N 4.185 119.765 115.700 -0.199 0.000 2.291 647 S HA 0.177 4.653 4.470 0.010 0.000 0.185 647 S C 0.705 175.261 174.600 -0.073 0.000 0.996 647 S CA 0.244 58.393 58.200 -0.084 0.000 0.997 647 S CB 0.044 63.316 63.200 0.120 0.000 0.899 647 S HN 0.598 nan 8.310 nan 0.000 0.493 648 K N 0.809 121.196 120.400 -0.022 0.000 2.185 648 K HA 0.539 4.865 4.320 0.010 0.000 0.269 648 K C -1.663 174.924 176.600 -0.022 0.000 0.987 648 K CA -0.826 55.448 56.287 -0.023 0.000 0.865 648 K CB 1.125 33.619 32.500 -0.010 0.000 1.090 648 K HN 0.358 nan 8.250 nan 0.000 0.450 649 L N 3.535 124.744 121.223 -0.023 0.000 2.313 649 L HA 0.449 4.795 4.340 0.010 0.000 0.283 649 L C -1.227 175.633 176.870 -0.016 0.000 1.013 649 L CA 0.199 55.031 54.840 -0.013 0.000 0.816 649 L CB 1.958 44.016 42.059 -0.002 0.000 1.236 649 L HN 0.609 nan 8.230 nan 0.000 0.419 650 T N 6.632 121.168 114.554 -0.030 0.000 2.779 650 T HA 0.609 4.965 4.350 0.010 0.000 0.280 650 T C -0.215 174.446 174.700 -0.065 0.000 0.987 650 T CA -0.087 61.984 62.100 -0.047 0.000 0.966 650 T CB 0.721 69.548 68.868 -0.068 0.000 0.933 650 T HN 0.434 nan 8.240 nan 0.000 0.442 651 I N 3.544 124.090 120.570 -0.040 0.000 2.389 651 I HA 0.345 4.521 4.170 0.010 0.000 0.288 651 I C 0.666 176.729 176.117 -0.091 0.000 0.999 651 I CA -0.816 60.460 61.300 -0.040 0.000 1.129 651 I CB 1.821 39.840 38.000 0.031 0.000 1.288 651 I HN 0.610 nan 8.210 nan 0.000 0.444 652 T N 2.189 116.579 114.554 -0.273 0.000 2.795 652 T HA 0.635 4.991 4.350 0.010 0.000 0.282 652 T C -0.394 174.161 174.700 -0.241 0.000 0.980 652 T CA -0.559 61.232 62.100 -0.514 0.000 1.012 652 T CB 1.606 69.632 68.868 -1.404 0.000 0.936 652 T HN 0.546 nan 8.240 nan 0.000 0.457 653 S N 1.675 117.335 115.700 -0.068 0.000 2.535 653 S HA 0.303 4.779 4.470 0.010 0.000 0.272 653 S C 0.422 175.099 174.600 0.128 0.000 1.149 653 S CA -0.710 57.539 58.200 0.082 0.000 0.888 653 S CB 1.743 65.023 63.200 0.134 0.000 1.110 653 S HN 0.826 nan 8.310 nan 0.000 0.463 654 E N 1.612 121.878 120.200 0.110 0.000 2.216 654 E HA 0.056 4.412 4.350 0.010 0.000 0.192 654 E C -0.100 176.565 176.600 0.109 0.000 0.988 654 E CA 0.618 57.081 56.400 0.105 0.000 0.834 654 E CB 0.170 29.927 29.700 0.095 0.000 0.772 654 E HN 0.413 nan 8.360 nan 0.000 0.479 655 K N 2.386 122.839 120.400 0.087 0.000 2.172 655 K HA 0.214 4.540 4.320 0.010 0.000 0.276 655 K C -2.395 174.211 176.600 0.010 0.000 1.013 655 K CA -2.038 54.275 56.287 0.043 0.000 0.913 655 K CB 0.946 33.451 32.500 0.008 0.000 1.055 655 K HN -0.072 nan 8.250 nan 0.000 0.461 656 P HA -0.015 nan 4.420 nan 0.000 0.267 656 P C -0.671 176.346 177.300 -0.470 0.000 1.200 656 P CA -0.180 62.781 63.100 -0.232 0.000 0.772 656 P CB 0.673 32.325 31.700 -0.079 0.000 0.855 657 V N 2.532 121.854 119.914 -0.986 0.000 2.376 657 V HA 0.109 4.235 4.120 0.010 0.000 0.287 657 V C 1.511 177.322 176.094 -0.473 0.000 1.015 657 V CA -0.023 61.885 62.300 -0.654 0.000 0.834 657 V CB 0.979 32.407 31.823 -0.659 0.000 1.001 657 V HN 0.718 nan 8.190 nan 0.000 0.428 658 S N 3.663 119.216 115.700 -0.245 0.000 2.439 658 S HA 0.170 4.646 4.470 0.010 0.000 0.224 658 S C 0.514 175.057 174.600 -0.095 0.000 1.029 658 S CA 0.180 58.296 58.200 -0.140 0.000 0.946 658 S CB 0.065 63.209 63.200 -0.093 0.000 0.797 658 S HN 0.844 nan 8.310 nan 0.000 0.504 659 K N 0.399 120.742 120.400 -0.096 0.000 2.607 659 K HA 0.647 4.973 4.320 0.010 0.000 0.287 659 K C -1.413 175.152 176.600 -0.059 0.000 0.996 659 K CA -1.212 55.037 56.287 -0.063 0.000 0.876 659 K CB 1.128 33.600 32.500 -0.047 0.000 1.496 659 K HN 0.305 nan 8.250 nan 0.000 0.415 660 I N -1.422 119.123 120.570 -0.042 0.000 2.785 660 I HA 0.648 4.824 4.170 0.010 0.000 0.302 660 I C -1.072 175.028 176.117 -0.029 0.000 1.069 660 I CA -1.395 59.885 61.300 -0.033 0.000 1.045 660 I CB 1.906 39.891 38.000 -0.025 0.000 1.236 660 I HN 0.576 nan 8.210 nan 0.000 0.429 661 I N 4.619 125.175 120.570 -0.023 0.000 2.439 661 I HA 0.329 4.505 4.170 0.010 0.000 0.285 661 I C -0.640 175.465 176.117 -0.021 0.000 1.021 661 I CA -0.993 60.293 61.300 -0.023 0.000 1.091 661 I CB 2.051 40.039 38.000 -0.019 0.000 1.242 661 I HN 0.328 nan 8.210 nan 0.000 0.439 662 V N 5.924 125.818 119.914 -0.033 0.000 2.389 662 V HA 0.101 4.227 4.120 0.010 0.000 0.264 662 V C 0.389 176.459 176.094 -0.040 0.000 1.049 662 V CA -0.109 62.163 62.300 -0.047 0.000 0.932 662 V CB 0.446 32.225 31.823 -0.073 0.000 1.011 662 V HN 0.856 nan 8.190 nan 0.000 0.475 663 D N 3.675 124.058 120.400 -0.029 0.000 2.811 663 D HA -0.216 4.430 4.640 0.010 0.000 0.231 663 D C 0.673 176.964 176.300 -0.015 0.000 1.157 663 D CA 1.218 55.206 54.000 -0.021 0.000 0.716 663 D CB -0.633 40.146 40.800 -0.034 0.000 1.077 663 D HN 0.971 nan 8.370 nan 0.000 0.428 664 D N -2.997 117.395 120.400 -0.013 0.000 2.978 664 D HA -0.198 4.448 4.640 0.010 0.000 0.205 664 D C 0.956 177.246 176.300 -0.015 0.000 1.093 664 D CA 1.645 55.638 54.000 -0.012 0.000 1.006 664 D CB -1.280 39.515 40.800 -0.009 0.000 1.116 664 D HN 0.433 nan 8.370 nan 0.000 0.419 665 S N -0.576 115.112 115.700 -0.020 0.000 2.910 665 S HA 0.062 4.538 4.470 0.010 0.000 0.167 665 S C 0.630 175.216 174.600 -0.023 0.000 0.681 665 S CA -0.262 57.925 58.200 -0.021 0.000 0.828 665 S CB 0.738 63.925 63.200 -0.022 0.000 0.739 665 S HN -0.019 nan 8.310 nan 0.000 0.611 666 K N 3.292 123.675 120.400 -0.029 0.000 2.430 666 K HA 0.080 4.406 4.320 0.010 0.000 0.280 666 K C -0.259 176.323 176.600 -0.031 0.000 1.063 666 K CA 0.406 56.675 56.287 -0.031 0.000 1.071 666 K CB 0.046 32.523 32.500 -0.039 0.000 0.899 666 K HN 0.394 nan 8.250 nan 0.000 0.473 667 E N 4.605 124.789 120.200 -0.026 0.000 2.197 667 E HA 0.289 4.645 4.350 0.010 0.000 0.281 667 E C -0.648 175.936 176.600 -0.027 0.000 0.995 667 E CA -0.509 55.876 56.400 -0.026 0.000 0.808 667 E CB 0.724 30.410 29.700 -0.022 0.000 1.093 667 E HN 0.435 nan 8.360 nan 0.000 0.394 668 I N 3.609 124.162 120.570 -0.029 0.000 2.545 668 I HA 0.175 4.352 4.170 0.010 0.000 0.292 668 I C -0.125 175.977 176.117 -0.024 0.000 1.040 668 I CA -1.137 60.147 61.300 -0.028 0.000 1.068 668 I CB 1.928 39.907 38.000 -0.034 0.000 1.251 668 I HN 0.381 nan 8.210 nan 0.000 0.424 669 Q N 3.946 123.735 119.800 -0.018 0.000 2.373 669 Q HA 0.372 4.718 4.340 0.010 0.000 0.255 669 Q C -0.641 175.356 176.000 -0.006 0.000 0.980 669 Q CA -0.126 55.669 55.803 -0.013 0.000 0.882 669 Q CB 1.922 30.655 28.738 -0.008 0.000 1.249 669 Q HN 0.366 nan 8.270 nan 0.000 0.438 670 V N 1.999 121.914 119.914 0.000 0.000 2.628 670 V HA 0.351 4.477 4.120 0.010 0.000 0.306 670 V C -0.144 175.988 176.094 0.064 0.000 1.045 670 V CA -0.757 61.559 62.300 0.028 0.000 0.905 670 V CB 1.966 33.795 31.823 0.011 0.000 0.997 670 V HN 0.812 nan 8.190 nan 0.000 0.436 671 E N 3.202 123.455 120.200 0.089 0.000 2.199 671 E HA 0.458 4.814 4.350 0.010 0.000 0.265 671 E C -0.847 175.824 176.600 0.119 0.000 0.882 671 E CA -0.981 55.475 56.400 0.093 0.000 0.759 671 E CB 2.189 31.913 29.700 0.041 0.000 1.148 671 E HN 0.535 nan 8.360 nan 0.000 0.412 672 K N 2.755 123.242 120.400 0.146 0.000 2.363 672 K HA 0.037 4.364 4.320 0.010 0.000 0.289 672 K C 0.688 177.241 176.600 -0.078 0.000 1.063 672 K CA 0.418 56.689 56.287 -0.027 0.000 0.967 672 K CB 0.517 33.030 32.500 0.022 0.000 0.987 672 K HN 0.757 nan 8.250 nan 0.000 0.473 673 T N 1.592 116.069 114.554 -0.128 0.000 3.035 673 T HA 0.072 4.428 4.350 0.010 0.000 0.259 673 T C 0.856 175.496 174.700 -0.100 0.000 1.078 673 T CA 0.235 62.281 62.100 -0.090 0.000 1.132 673 T CB -0.204 68.614 68.868 -0.083 0.000 0.900 673 T HN 0.713 nan 8.240 nan 0.000 0.480 674 M N -0.249 119.261 119.600 -0.150 0.000 3.147 674 M HA 0.361 4.847 4.480 0.010 0.000 0.276 674 M C -1.707 174.494 176.300 -0.165 0.000 1.211 674 M CA -1.328 53.900 55.300 -0.121 0.000 0.820 674 M CB 1.576 34.120 32.600 -0.094 0.000 1.621 674 M HN 0.026 nan 8.290 nan 0.000 0.507 675 Q N 1.423 121.159 119.800 -0.107 0.000 2.304 675 Q HA 0.100 4.447 4.340 0.010 0.000 0.315 675 Q C -0.500 175.432 176.000 -0.113 0.000 1.075 675 Q CA 0.821 56.567 55.803 -0.095 0.000 0.988 675 Q CB -0.170 28.546 28.738 -0.037 0.000 1.146 675 Q HN 0.812 nan 8.270 nan 0.000 0.383 676 N N 0.487 119.090 118.700 -0.163 0.000 2.765 676 N HA -0.148 4.598 4.740 0.010 0.000 0.248 676 N C -1.048 174.256 175.510 -0.344 0.000 1.063 676 N CA 1.706 54.661 53.050 -0.158 0.000 0.862 676 N CB -1.508 36.974 38.487 -0.008 0.000 1.145 676 N HN 0.756 nan 8.380 nan 0.000 0.581 677 T N 1.058 115.293 114.554 -0.531 0.000 2.791 677 T HA 0.526 4.882 4.350 0.010 0.000 0.288 677 T C -0.564 173.724 174.700 -0.687 0.000 0.999 677 T CA -0.355 61.469 62.100 -0.461 0.000 0.952 677 T CB 0.762 69.517 68.868 -0.187 0.000 0.938 677 T HN 0.027 nan 8.240 nan 0.000 0.444 678 Y N 1.472 121.725 120.300 -0.077 0.000 2.350 678 Y HA 0.598 5.155 4.550 0.012 0.000 0.338 678 Y C -0.117 175.747 175.900 -0.061 0.000 0.961 678 Y CA -1.159 56.905 58.100 -0.059 0.000 1.100 678 Y CB 1.408 39.834 38.460 -0.057 0.000 1.179 678 Y HN 0.332 nan 8.280 nan 0.000 0.454 679 V N 2.804 122.765 119.914 0.077 0.000 2.513 679 V HA 0.874 5.000 4.120 0.010 0.000 0.299 679 V C -0.435 175.676 176.094 0.029 0.000 1.035 679 V CA -0.922 61.394 62.300 0.026 0.000 0.889 679 V CB 1.647 33.466 31.823 -0.007 0.000 0.988 679 V HN 0.847 nan 8.190 nan 0.000 0.440 680 A N 4.339 127.164 122.820 0.008 0.000 2.357 680 A HA 0.671 4.997 4.320 0.010 0.000 0.295 680 A C -0.354 177.218 177.584 -0.020 0.000 1.121 680 A CA -0.804 51.230 52.037 -0.004 0.000 0.742 680 A CB 0.929 19.924 19.000 -0.009 0.000 1.181 680 A HN 0.616 nan 8.150 nan 0.000 0.454 681 K N 4.170 124.557 120.400 -0.020 0.000 2.171 681 K HA 0.254 4.580 4.320 0.010 0.000 0.274 681 K C 0.470 177.042 176.600 -0.047 0.000 1.110 681 K CA 0.039 56.310 56.287 -0.027 0.000 0.952 681 K CB 0.487 32.978 32.500 -0.014 0.000 1.309 681 K HN 0.739 nan 8.250 nan 0.000 0.414 682 I N 0.978 121.500 120.570 -0.080 0.000 2.296 682 I HA -0.205 3.971 4.170 0.010 0.000 0.242 682 I C 0.098 176.119 176.117 -0.159 0.000 1.087 682 I CA 0.144 61.370 61.300 -0.122 0.000 1.393 682 I CB -0.109 37.794 38.000 -0.163 0.000 1.093 682 I HN 0.590 nan 8.210 nan 0.000 0.421 683 N N 3.359 121.928 118.700 -0.218 0.000 2.686 683 N HA -0.216 4.530 4.740 0.010 0.000 0.261 683 N C -0.458 174.900 175.510 -0.252 0.000 1.001 683 N CA 0.965 53.891 53.050 -0.207 0.000 0.764 683 N CB -1.120 37.382 38.487 0.025 0.000 0.898 683 N HN 0.729 nan 8.380 nan 0.000 0.544 684 Q N -2.347 117.075 119.800 -0.631 0.000 2.721 684 Q HA 0.345 4.691 4.340 0.010 0.000 0.282 684 Q C -1.437 174.332 176.000 -0.386 0.000 0.932 684 Q CA -1.105 54.519 55.803 -0.299 0.000 0.816 684 Q CB 1.246 29.909 28.738 -0.124 0.000 1.506 684 Q HN 0.022 nan 8.270 nan 0.000 0.399 685 K N 1.079 121.431 120.400 -0.080 0.000 2.295 685 K HA 0.423 4.749 4.320 0.010 0.000 0.270 685 K C -0.526 175.970 176.600 -0.175 0.000 1.011 685 K CA 0.024 56.264 56.287 -0.078 0.000 0.953 685 K CB 0.546 33.064 32.500 0.030 0.000 0.956 685 K HN 0.429 nan 8.250 nan 0.000 0.477 686 I N 3.020 123.438 120.570 -0.254 0.000 2.410 686 I HA 0.203 4.380 4.170 0.010 0.000 0.286 686 I C 1.116 177.082 176.117 -0.251 0.000 1.009 686 I CA -0.568 60.540 61.300 -0.321 0.000 1.111 686 I CB 1.653 39.290 38.000 -0.604 0.000 1.262 686 I HN 0.548 nan 8.210 nan 0.000 0.443 687 R N 3.601 124.016 120.500 -0.141 0.000 2.096 687 R HA -0.036 4.311 4.340 0.010 0.000 0.235 687 R C 1.441 177.718 176.300 -0.040 0.000 1.127 687 R CA 1.535 57.591 56.100 -0.073 0.000 0.968 687 R CB 0.042 30.317 30.300 -0.042 0.000 0.861 687 R HN 0.904 nan 8.270 nan 0.000 0.440 688 G N -0.337 108.443 108.800 -0.032 0.000 3.842 688 G HA2 0.028 3.994 3.960 0.010 0.000 0.153 688 G HA3 0.028 3.994 3.960 0.010 0.000 0.153 688 G C -0.522 174.497 174.900 0.197 0.000 1.165 688 G CA -0.181 44.969 45.100 0.083 0.000 0.819 688 G HN 0.241 nan 8.290 nan 0.000 0.717 689 K N -0.422 120.054 120.400 0.127 0.000 2.625 689 K HA 0.716 5.042 4.320 0.010 0.000 0.284 689 K C -2.076 174.596 176.600 0.120 0.000 0.984 689 K CA -0.939 55.470 56.287 0.203 0.000 0.865 689 K CB 1.242 33.814 32.500 0.120 0.000 1.468 689 K HN 0.013 nan 8.250 nan 0.000 0.407 690 I N 1.428 122.096 120.570 0.163 0.000 2.582 690 I HA 0.338 4.514 4.170 0.010 0.000 0.292 690 I C -1.313 174.837 176.117 0.055 0.000 1.066 690 I CA -1.044 60.311 61.300 0.091 0.000 1.053 690 I CB 2.376 40.452 38.000 0.127 0.000 1.241 690 I HN 0.637 nan 8.210 nan 0.000 0.421 691 N N 4.909 123.621 118.700 0.019 0.000 2.319 691 N HA 0.710 5.456 4.740 0.010 0.000 0.305 691 N C -1.432 174.070 175.510 -0.014 0.000 1.103 691 N CA -0.560 52.491 53.050 0.002 0.000 0.815 691 N CB 1.844 40.328 38.487 -0.005 0.000 1.288 691 N HN 0.260 nan 8.380 nan 0.000 0.493 692 L N 1.089 122.297 121.223 -0.025 0.000 2.331 692 L HA 0.556 4.902 4.340 0.010 0.000 0.275 692 L C 0.247 177.085 176.870 -0.054 0.000 1.022 692 L CA -0.269 54.544 54.840 -0.045 0.000 0.812 692 L CB 1.316 43.345 42.059 -0.051 0.000 1.257 692 L HN 0.590 nan 8.230 nan 0.000 0.435 693 E N 0.000 120.157 120.200 -0.072 0.000 2.725 693 E HA 0.000 4.356 4.350 0.010 0.000 0.291 693 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 693 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 693 E HN 0.000 nan 8.360 nan 0.000 0.440