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 2xi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL VTPCAAEEQK LPINALSNSL LRHHNLVYST TSRSACQRQK DATA SEQUENCE KVTFDRLQVL DSHYHDVLKE VKAAASKVKA NLLSVEEACS LTPPHSAKSK DATA SEQUENCE FGYGAKDVRC HARKAVAHIN SVWKDLLEDS VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS KLPLAVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVQAWKS KKTPMGFSYD TRCFDSTVTE SDIRTEEAIY QCCDLDPQAR DATA SEQUENCE VAIKSLTERL YVGGPLTNSR GENCGYRRCR ASGVLTTSCG NTLTCYIKAR DATA SEQUENCE AACRAAGLQD CTMLVCGDDL VVICESAGVQ EDAASLRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDGAGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMFAPTLW ARMILMTHFF SVLIARDQLE QALNCEIYGA DATA SEQUENCE CYSIEPLDLP PIIQRLHGLS AFSLHSYSPG EINRVAACLR KLGVPPLRAW DATA SEQUENCE RHRARSVRAR LLSRGGRAAI CGKYLFNWAV RTKLKLTPIA AAGRLDLSGW DATA SEQUENCE FTAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 2 M N 3.298 122.860 119.600 -0.063 0.000 2.228 2 M HA 0.243 4.713 4.480 -0.018 0.000 0.351 2 M C 1.944 178.130 176.300 -0.189 0.000 1.233 2 M CA 0.054 55.302 55.300 -0.087 0.000 1.129 2 M CB 0.514 33.077 32.600 -0.062 0.000 1.604 2 M HN 0.766 nan 8.290 nan 0.000 0.457 3 S N 2.415 117.943 115.700 -0.286 0.000 2.383 3 S HA -0.105 4.355 4.470 -0.018 0.000 0.229 3 S C 0.125 174.316 174.600 -0.682 0.000 1.030 3 S CA 1.026 58.939 58.200 -0.478 0.000 1.002 3 S CB -0.254 62.591 63.200 -0.592 0.000 0.829 3 S HN 0.652 nan 8.310 nan 0.000 0.467 4 Y N 0.812 120.911 120.300 -0.334 0.000 2.534 4 Y HA 0.577 5.135 4.550 0.014 0.000 0.345 4 Y C -0.187 175.366 175.900 -0.578 0.000 1.031 4 Y CA -0.905 56.854 58.100 -0.568 0.000 1.022 4 Y CB 2.068 39.946 38.460 -0.969 0.000 1.292 4 Y HN 0.211 nan 8.280 nan 0.000 0.459 5 S N 0.267 115.710 115.700 -0.428 0.000 2.532 5 S HA 0.773 5.233 4.470 -0.018 0.000 0.301 5 S C -1.538 172.808 174.600 -0.424 0.000 1.083 5 S CA -0.747 57.262 58.200 -0.318 0.000 1.025 5 S CB 1.188 64.316 63.200 -0.121 0.000 1.056 5 S HN 0.607 nan 8.310 nan 0.000 0.494 6 W N 0.452 121.800 121.300 0.081 0.000 2.761 6 W HA 0.478 5.135 4.660 -0.005 0.000 0.340 6 W C 1.271 177.815 176.519 0.042 0.000 1.072 6 W CA -0.583 56.795 57.345 0.056 0.000 1.215 6 W CB 2.188 31.663 29.460 0.026 0.000 1.420 6 W HN 0.864 nan 8.180 nan 0.000 0.519 7 T N -2.385 112.351 114.554 0.302 0.000 3.057 7 T HA 0.324 4.663 4.350 -0.018 0.000 0.254 7 T C 1.392 176.174 174.700 0.137 0.000 1.094 7 T CA 0.810 63.013 62.100 0.171 0.000 1.088 7 T CB 0.116 69.063 68.868 0.131 0.000 0.934 7 T HN 1.212 nan 8.240 nan 0.000 0.497 8 G N 1.213 110.100 108.800 0.146 0.000 2.218 8 G HA2 0.043 3.992 3.960 -0.018 0.000 0.216 8 G HA3 0.043 3.992 3.960 -0.018 0.000 0.216 8 G C 0.358 175.275 174.900 0.029 0.000 0.994 8 G CA -0.152 44.986 45.100 0.063 0.000 0.637 8 G HN 1.081 nan 8.290 nan 0.000 0.505 9 A N 0.629 123.482 122.820 0.054 0.000 2.483 9 A HA 0.638 4.947 4.320 -0.018 0.000 0.238 9 A C 0.759 178.338 177.584 -0.008 0.000 1.070 9 A CA 0.262 52.317 52.037 0.030 0.000 0.770 9 A CB 0.220 19.251 19.000 0.051 0.000 1.008 9 A HN 0.878 nan 8.150 nan 0.000 0.497 10 L N 1.775 122.984 121.223 -0.023 0.000 2.395 10 L HA 0.262 4.592 4.340 -0.018 0.000 0.269 10 L C -0.076 176.768 176.870 -0.043 0.000 1.133 10 L CA -0.762 54.046 54.840 -0.053 0.000 0.812 10 L CB 1.176 43.210 42.059 -0.041 0.000 1.125 10 L HN 0.429 nan 8.230 nan 0.000 0.452 11 V N 1.559 121.429 119.914 -0.073 0.000 2.439 11 V HA 0.135 4.244 4.120 -0.018 0.000 0.271 11 V C 0.575 176.656 176.094 -0.022 0.000 1.040 11 V CA -0.226 62.048 62.300 -0.044 0.000 1.002 11 V CB 0.673 32.456 31.823 -0.067 0.000 1.000 11 V HN 0.907 nan 8.190 nan 0.000 0.477 12 T N 4.962 119.514 114.554 -0.003 0.000 2.918 12 T HA 0.692 5.031 4.350 -0.018 0.000 0.286 12 T C -2.629 172.083 174.700 0.020 0.000 1.026 12 T CA -2.168 59.935 62.100 0.005 0.000 1.031 12 T CB 2.238 71.108 68.868 0.005 0.000 1.046 12 T HN 0.446 nan 8.240 nan 0.000 0.479 13 P HA 0.307 nan 4.420 nan 0.000 0.278 13 P C 0.719 178.040 177.300 0.035 0.000 1.266 13 P CA -0.783 62.338 63.100 0.035 0.000 0.807 13 P CB 0.671 32.392 31.700 0.035 0.000 1.094 14 C N -1.760 117.566 119.300 0.043 0.000 3.019 14 C HA 0.784 5.234 4.460 -0.018 0.000 0.295 14 C C 0.839 175.850 174.990 0.035 0.000 1.256 14 C CA 0.219 59.260 59.018 0.039 0.000 1.706 14 C CB -0.758 27.013 27.740 0.051 0.000 2.153 14 C HN 0.665 nan 8.230 nan 0.000 0.618 15 A N 0.527 123.371 122.820 0.040 0.000 2.564 15 A HA 0.840 5.149 4.320 -0.018 0.000 0.288 15 A C -0.274 177.338 177.584 0.046 0.000 1.164 15 A CA 0.087 52.148 52.037 0.040 0.000 0.712 15 A CB 0.018 19.043 19.000 0.043 0.000 1.303 15 A HN 1.286 nan 8.150 nan 0.000 0.418 16 A N 0.142 122.992 122.820 0.049 0.000 2.511 16 A HA 0.490 4.800 4.320 -0.018 0.000 0.242 16 A C -0.057 177.571 177.584 0.074 0.000 1.069 16 A CA 0.396 52.467 52.037 0.057 0.000 0.763 16 A CB -0.364 18.669 19.000 0.055 0.000 1.001 16 A HN 0.619 nan 8.150 nan 0.000 0.498 17 E N 1.826 122.074 120.200 0.081 0.000 2.176 17 E HA 0.305 4.645 4.350 -0.018 0.000 0.267 17 E C -0.953 175.731 176.600 0.139 0.000 0.893 17 E CA -0.438 56.025 56.400 0.104 0.000 0.761 17 E CB 1.680 31.431 29.700 0.085 0.000 1.133 17 E HN 0.741 nan 8.360 nan 0.000 0.409 18 E N 2.087 122.412 120.200 0.209 0.000 2.283 18 E HA 0.062 4.401 4.350 -0.018 0.000 0.278 18 E C 0.270 177.079 176.600 0.348 0.000 1.027 18 E CA 0.006 56.569 56.400 0.272 0.000 0.843 18 E CB 1.270 31.178 29.700 0.346 0.000 1.062 18 E HN 0.489 nan 8.360 nan 0.000 0.401 19 Q N 1.755 121.733 119.800 0.296 0.000 2.324 19 Q HA 0.053 4.383 4.340 -0.018 0.000 0.207 19 Q C -0.213 176.047 176.000 0.433 0.000 0.928 19 Q CA 0.696 56.685 55.803 0.311 0.000 0.890 19 Q CB 0.425 29.284 28.738 0.202 0.000 1.001 19 Q HN 0.255 nan 8.270 nan 0.000 0.517 20 K N 1.064 121.678 120.400 0.357 0.000 2.164 20 K HA 0.313 4.622 4.320 -0.018 0.000 0.258 20 K C -0.960 175.728 176.600 0.146 0.000 0.951 20 K CA -0.870 55.599 56.287 0.303 0.000 0.844 20 K CB 1.813 34.421 32.500 0.179 0.000 1.099 20 K HN -0.110 nan 8.250 nan 0.000 0.435 21 L N 4.204 125.517 121.223 0.150 0.000 2.615 21 L HA 0.101 4.431 4.340 -0.018 0.000 0.271 21 L C -2.392 174.295 176.870 -0.304 0.000 1.183 21 L CA -1.034 53.654 54.840 -0.254 0.000 0.933 21 L CB -0.356 41.755 42.059 0.088 0.000 1.199 21 L HN 0.440 nan 8.230 nan 0.000 0.487 22 P HA 0.166 nan 4.420 nan 0.000 0.268 22 P C -0.473 176.664 177.300 -0.272 0.000 1.205 22 P CA 0.031 62.930 63.100 -0.334 0.000 0.771 22 P CB 0.449 31.930 31.700 -0.365 0.000 0.858 23 I N 3.323 123.745 120.570 -0.245 0.000 2.416 23 I HA 0.200 4.360 4.170 -0.018 0.000 0.288 23 I C 0.715 176.741 176.117 -0.151 0.000 1.051 23 I CA 0.167 61.324 61.300 -0.237 0.000 1.375 23 I CB 0.252 38.084 38.000 -0.280 0.000 1.407 23 I HN 0.410 nan 8.210 nan 0.000 0.516 24 N N 4.718 123.348 118.700 -0.116 0.000 2.371 24 N HA 0.257 4.986 4.740 -0.018 0.000 0.280 24 N C 0.167 175.648 175.510 -0.049 0.000 1.084 24 N CA -0.291 52.713 53.050 -0.076 0.000 0.892 24 N CB 2.075 40.519 38.487 -0.073 0.000 1.653 24 N HN 0.610 nan 8.380 nan 0.000 0.480 25 A N 3.625 126.422 122.820 -0.037 0.000 1.908 25 A HA -0.098 4.212 4.320 -0.018 0.000 0.218 25 A C 1.987 179.565 177.584 -0.010 0.000 1.181 25 A CA 1.260 53.282 52.037 -0.026 0.000 0.627 25 A CB -0.508 18.475 19.000 -0.027 0.000 0.818 25 A HN 0.684 nan 8.150 nan 0.000 0.445 26 L N 0.212 121.433 121.223 -0.003 0.000 2.109 26 L HA -0.153 4.177 4.340 -0.018 0.000 0.207 26 L C 3.055 179.983 176.870 0.096 0.000 1.086 26 L CA 1.464 56.321 54.840 0.029 0.000 0.760 26 L CB -0.428 41.625 42.059 -0.011 0.000 0.910 26 L HN 0.627 nan 8.230 nan 0.000 0.437 27 S N -0.422 115.305 115.700 0.045 0.000 2.368 27 S HA -0.222 4.237 4.470 -0.018 0.000 0.224 27 S C 1.725 176.331 174.600 0.010 0.000 1.029 27 S CA 1.524 59.742 58.200 0.029 0.000 0.988 27 S CB -0.711 62.485 63.200 -0.007 0.000 0.838 27 S HN 0.427 nan 8.310 nan 0.000 0.462 28 N N 2.152 120.856 118.700 0.006 0.000 2.289 28 N HA -0.121 4.609 4.740 -0.018 0.000 0.184 28 N C 1.789 177.304 175.510 0.008 0.000 1.016 28 N CA 1.473 54.532 53.050 0.014 0.000 0.872 28 N CB -0.395 38.095 38.487 0.005 0.000 0.973 28 N HN 0.649 nan 8.380 nan 0.000 0.433 29 S N -0.687 115.021 115.700 0.013 0.000 2.423 29 S HA -0.092 4.368 4.470 -0.018 0.000 0.231 29 S C 1.788 176.399 174.600 0.019 0.000 1.014 29 S CA 0.563 58.758 58.200 -0.009 0.000 0.965 29 S CB -0.361 62.839 63.200 0.001 0.000 0.785 29 S HN 0.337 nan 8.310 nan 0.000 0.495 30 L N 0.976 122.219 121.223 0.033 0.000 2.084 30 L HA 0.447 4.776 4.340 -0.018 0.000 0.202 30 L C 0.077 176.993 176.870 0.076 0.000 1.074 30 L CA 1.095 55.958 54.840 0.038 0.000 0.757 30 L CB -0.336 41.434 42.059 -0.482 0.000 0.918 30 L HN 0.618 nan 8.230 nan 0.000 0.444 31 L N -3.462 117.766 121.223 0.009 0.000 2.482 31 L HA 0.527 4.856 4.340 -0.018 0.000 0.263 31 L C 0.146 177.029 176.870 0.023 0.000 0.957 31 L CA -0.404 54.440 54.840 0.006 0.000 0.836 31 L CB 1.796 43.860 42.059 0.009 0.000 1.324 31 L HN -0.024 nan 8.230 nan 0.000 0.406 32 R N 0.188 120.672 120.500 -0.026 0.000 2.308 32 R HA 0.249 4.578 4.340 -0.018 0.000 0.202 32 R C -0.134 176.268 176.300 0.169 0.000 0.898 32 R CA 0.129 56.269 56.100 0.067 0.000 1.046 32 R CB 0.075 30.391 30.300 0.027 0.000 1.026 32 R HN 0.747 nan 8.270 nan 0.000 0.512 33 H N 1.151 120.236 119.070 0.025 0.000 2.768 33 H HA 0.023 4.568 4.556 -0.018 0.000 0.219 33 H C 0.764 176.060 175.328 -0.053 0.000 1.898 33 H CA -0.433 55.581 56.048 -0.058 0.000 1.313 33 H CB 0.024 29.772 29.762 -0.023 0.000 1.701 33 H HN 0.411 nan 8.280 nan 0.000 0.534 34 H N -0.987 118.177 119.070 0.156 0.000 2.456 34 H HA -0.090 4.455 4.556 -0.018 0.000 0.296 34 H C 1.456 176.861 175.328 0.129 0.000 1.079 34 H CA 0.779 56.896 56.048 0.115 0.000 1.322 34 H CB 0.023 29.823 29.762 0.063 0.000 1.388 34 H HN 0.324 nan 8.280 nan 0.000 0.538 35 N N 0.576 119.198 118.700 -0.130 0.000 2.520 35 N HA -0.057 4.673 4.740 -0.018 0.000 0.185 35 N C 1.319 176.884 175.510 0.091 0.000 1.068 35 N CA 0.752 53.807 53.050 0.008 0.000 0.911 35 N CB 0.084 38.511 38.487 -0.099 0.000 0.961 35 N HN 0.480 nan 8.380 nan 0.000 0.446 36 L N -0.002 121.289 121.223 0.114 0.000 2.446 36 L HA 0.114 4.443 4.340 -0.018 0.000 0.219 36 L C 0.221 177.257 176.870 0.277 0.000 1.116 36 L CA 0.177 55.116 54.840 0.166 0.000 0.844 36 L CB 0.269 42.413 42.059 0.142 0.000 0.970 36 L HN -0.171 nan 8.230 nan 0.000 0.457 37 V N 0.378 120.466 119.914 0.289 0.000 2.407 37 V HA 0.270 4.380 4.120 -0.018 0.000 0.278 37 V C -0.570 175.793 176.094 0.448 0.000 1.037 37 V CA -0.601 61.892 62.300 0.321 0.000 0.900 37 V CB 0.789 32.785 31.823 0.288 0.000 0.983 37 V HN 0.192 nan 8.190 nan 0.000 0.459 38 Y N 1.940 122.399 120.300 0.265 0.000 2.588 38 Y HA 0.807 5.346 4.550 -0.019 0.000 0.343 38 Y C -0.385 175.573 175.900 0.096 0.000 1.065 38 Y CA -1.111 57.145 58.100 0.260 0.000 1.038 38 Y CB 1.881 40.452 38.460 0.184 0.000 1.297 38 Y HN 0.423 nan 8.280 nan 0.000 0.467 39 S N 1.400 117.141 115.700 0.068 0.000 2.475 39 S HA 0.511 4.971 4.470 -0.018 0.000 0.298 39 S C -0.381 174.293 174.600 0.124 0.000 1.119 39 S CA -0.305 57.753 58.200 -0.237 0.000 1.085 39 S CB 0.561 63.426 63.200 -0.557 0.000 1.028 39 S HN 1.031 nan 8.310 nan 0.000 0.489 40 T N 1.965 116.591 114.554 0.119 0.000 2.900 40 T HA 0.519 4.859 4.350 -0.018 0.000 0.307 40 T C 0.400 175.161 174.700 0.101 0.000 1.065 40 T CA -0.186 62.032 62.100 0.197 0.000 1.105 40 T CB 0.672 69.664 68.868 0.206 0.000 0.979 40 T HN 0.830 nan 8.240 nan 0.000 0.544 41 T N -2.135 112.479 114.554 0.100 0.000 2.812 41 T HA 0.480 4.819 4.350 -0.018 0.000 0.294 41 T C 1.351 176.081 174.700 0.049 0.000 1.159 41 T CA -0.242 61.900 62.100 0.069 0.000 1.008 41 T CB 1.168 70.083 68.868 0.078 0.000 1.289 41 T HN 0.788 nan 8.240 nan 0.000 0.514 42 S N 0.082 115.804 115.700 0.037 0.000 2.465 42 S HA -0.139 4.321 4.470 -0.018 0.000 0.241 42 S C 1.749 176.350 174.600 0.002 0.000 1.000 42 S CA 0.609 58.819 58.200 0.016 0.000 0.964 42 S CB -0.729 62.481 63.200 0.016 0.000 0.763 42 S HN 0.731 nan 8.310 nan 0.000 0.512 43 R N 1.545 122.054 120.500 0.015 0.000 2.193 43 R HA -0.019 4.310 4.340 -0.018 0.000 0.229 43 R C 2.044 178.337 176.300 -0.011 0.000 1.110 43 R CA 1.437 57.539 56.100 0.004 0.000 0.988 43 R CB -0.412 29.898 30.300 0.018 0.000 0.871 43 R HN 0.724 nan 8.270 nan 0.000 0.458 44 S N -0.973 114.724 115.700 -0.006 0.000 2.557 44 S HA 0.279 4.739 4.470 -0.018 0.000 0.223 44 S C 1.646 176.220 174.600 -0.043 0.000 0.969 44 S CA 0.059 58.247 58.200 -0.019 0.000 0.927 44 S CB 1.012 64.213 63.200 0.001 0.000 0.806 44 S HN 0.256 nan 8.310 nan 0.000 0.489 45 A N 1.028 123.814 122.820 -0.057 0.000 1.933 45 A HA -0.050 4.259 4.320 -0.018 0.000 0.218 45 A C 2.246 179.730 177.584 -0.167 0.000 1.175 45 A CA 1.477 53.455 52.037 -0.098 0.000 0.628 45 A CB -1.473 17.466 19.000 -0.102 0.000 0.814 45 A HN 0.704 nan 8.150 nan 0.000 0.444 46 C N -0.969 118.234 119.300 -0.162 0.000 2.425 46 C HA -0.131 4.318 4.460 -0.018 0.000 0.277 46 C C 2.828 177.717 174.990 -0.169 0.000 1.280 46 C CA 1.295 60.190 59.018 -0.205 0.000 1.744 46 C CB -1.282 26.367 27.740 -0.151 0.000 1.989 46 C HN 0.799 nan 8.230 nan 0.000 0.491 47 Q N 0.750 120.486 119.800 -0.106 0.000 2.079 47 Q HA -0.228 4.102 4.340 -0.018 0.000 0.200 47 Q C 2.385 178.348 176.000 -0.061 0.000 0.974 47 Q CA 1.548 57.309 55.803 -0.070 0.000 0.840 47 Q CB -0.161 28.549 28.738 -0.048 0.000 0.898 47 Q HN 0.502 nan 8.270 nan 0.000 0.430 48 R N 0.598 121.056 120.500 -0.071 0.000 2.073 48 R HA -0.137 4.192 4.340 -0.018 0.000 0.234 48 R C 2.114 178.368 176.300 -0.077 0.000 1.134 48 R CA 2.220 58.292 56.100 -0.047 0.000 0.952 48 R CB -0.417 29.859 30.300 -0.039 0.000 0.850 48 R HN 0.409 nan 8.270 nan 0.000 0.433 49 Q N 0.047 119.716 119.800 -0.218 0.000 2.112 49 Q HA -0.233 4.096 4.340 -0.018 0.000 0.206 49 Q C 2.034 177.969 176.000 -0.108 0.000 0.987 49 Q CA 2.111 57.700 55.803 -0.357 0.000 0.858 49 Q CB -0.230 27.954 28.738 -0.923 0.000 0.905 49 Q HN 0.327 nan 8.270 nan 0.000 0.420 50 K N 1.205 121.554 120.400 -0.086 0.000 2.026 50 K HA -0.208 4.102 4.320 -0.018 0.000 0.208 50 K C 2.077 178.750 176.600 0.123 0.000 1.048 50 K CA 1.394 57.697 56.287 0.027 0.000 0.929 50 K CB -0.022 32.478 32.500 0.001 0.000 0.713 50 K HN -0.030 nan 8.250 nan 0.000 0.439 51 K N 0.654 121.116 120.400 0.104 0.000 2.097 51 K HA -0.104 4.206 4.320 -0.018 0.000 0.206 51 K C 1.713 178.495 176.600 0.303 0.000 1.049 51 K CA 1.551 57.937 56.287 0.166 0.000 0.933 51 K CB 0.065 32.632 32.500 0.112 0.000 0.717 51 K HN 0.223 nan 8.250 nan 0.000 0.442 52 V N -1.383 118.684 119.914 0.255 0.000 3.623 52 V HA 0.117 4.226 4.120 -0.018 0.000 0.271 52 V C 0.083 176.276 176.094 0.164 0.000 1.248 52 V CA 0.167 62.639 62.300 0.287 0.000 1.156 52 V CB 0.127 32.084 31.823 0.223 0.000 0.870 52 V HN 0.010 nan 8.190 nan 0.000 0.453 53 T N 4.283 118.994 114.554 0.260 0.000 2.770 53 T HA 0.732 5.071 4.350 -0.018 0.000 0.297 53 T C -0.774 174.050 174.700 0.207 0.000 0.997 53 T CA -0.060 62.166 62.100 0.209 0.000 0.949 53 T CB 0.332 69.459 68.868 0.431 0.000 0.941 53 T HN 0.613 nan 8.240 nan 0.000 0.457 54 F N -0.185 119.857 119.950 0.153 0.000 2.773 54 F HA 0.662 5.152 4.527 -0.061 0.000 0.314 54 F C -1.046 174.784 175.800 0.049 0.000 1.160 54 F CA -1.731 56.323 58.000 0.089 0.000 0.920 54 F CB 0.624 39.670 39.000 0.076 0.000 1.323 54 F HN 0.203 nan 8.300 nan 0.000 0.457 55 D N 0.729 121.311 120.400 0.305 0.000 2.304 55 D HA 0.398 5.028 4.640 -0.018 0.000 0.250 55 D C -0.852 175.588 176.300 0.234 0.000 1.107 55 D CA -0.070 54.032 54.000 0.171 0.000 0.885 55 D CB 0.919 41.786 40.800 0.111 0.000 1.192 55 D HN 0.558 nan 8.370 nan 0.000 0.436 56 R N 2.583 123.162 120.500 0.132 0.000 2.246 56 R HA 0.433 4.762 4.340 -0.018 0.000 0.332 56 R C -0.862 175.468 176.300 0.049 0.000 0.974 56 R CA -0.821 55.350 56.100 0.118 0.000 0.837 56 R CB 0.984 31.329 30.300 0.075 0.000 1.145 56 R HN 0.354 nan 8.270 nan 0.000 0.467 57 L N 2.109 123.356 121.223 0.040 0.000 2.289 57 L HA 0.445 4.774 4.340 -0.018 0.000 0.285 57 L C -0.787 176.082 176.870 -0.002 0.000 1.049 57 L CA 0.128 54.974 54.840 0.010 0.000 0.804 57 L CB 1.299 43.360 42.059 0.004 0.000 1.195 57 L HN 0.623 nan 8.230 nan 0.000 0.428 58 Q N 3.751 123.541 119.800 -0.017 0.000 2.304 58 Q HA 0.650 4.980 4.340 -0.018 0.000 0.270 58 Q C -2.038 173.940 176.000 -0.037 0.000 1.035 58 Q CA -0.693 55.092 55.803 -0.029 0.000 0.781 58 Q CB 2.133 30.840 28.738 -0.052 0.000 1.261 58 Q HN 0.574 nan 8.270 nan 0.000 0.444 59 V N 5.634 125.533 119.914 -0.025 0.000 2.443 59 V HA 0.420 4.529 4.120 -0.018 0.000 0.293 59 V C -0.443 175.658 176.094 0.011 0.000 1.021 59 V CA -0.618 61.671 62.300 -0.018 0.000 0.848 59 V CB 1.395 33.207 31.823 -0.018 0.000 0.998 59 V HN 0.744 nan 8.190 nan 0.000 0.424 60 L N 5.214 126.399 121.223 -0.064 0.000 2.325 60 L HA 0.700 5.030 4.340 -0.018 0.000 0.279 60 L C -0.091 176.803 176.870 0.039 0.000 1.054 60 L CA -0.431 54.308 54.840 -0.169 0.000 0.804 60 L CB 1.556 43.296 42.059 -0.533 0.000 1.200 60 L HN 0.748 nan 8.230 nan 0.000 0.436 61 D N -0.332 120.146 120.400 0.129 0.000 2.727 61 D HA 0.214 4.843 4.640 -0.018 0.000 0.264 61 D C 0.767 177.189 176.300 0.203 0.000 1.101 61 D CA -0.198 53.905 54.000 0.171 0.000 1.122 61 D CB 0.777 41.670 40.800 0.154 0.000 1.390 61 D HN 0.393 nan 8.370 nan 0.000 0.606 62 S N -1.168 114.593 115.700 0.101 0.000 2.383 62 S HA -0.219 4.240 4.470 -0.018 0.000 0.227 62 S C 1.607 176.252 174.600 0.076 0.000 1.026 62 S CA 0.967 59.210 58.200 0.071 0.000 0.981 62 S CB -0.850 62.311 63.200 -0.065 0.000 0.818 62 S HN 0.491 nan 8.310 nan 0.000 0.472 63 H N 0.030 119.172 119.070 0.119 0.000 2.353 63 H HA -0.025 4.519 4.556 -0.020 0.000 0.300 63 H C 1.940 177.275 175.328 0.010 0.000 1.090 63 H CA 1.650 57.745 56.048 0.077 0.000 1.327 63 H CB -0.912 28.917 29.762 0.112 0.000 1.383 63 H HN 0.649 nan 8.280 nan 0.000 0.508 64 Y N 1.418 121.710 120.300 -0.013 0.000 2.097 64 Y HA -0.273 4.274 4.550 -0.007 0.000 0.282 64 Y C 2.730 178.472 175.900 -0.263 0.000 1.152 64 Y CA 1.812 59.718 58.100 -0.324 0.000 1.136 64 Y CB -0.288 37.800 38.460 -0.621 0.000 0.975 64 Y HN 0.245 nan 8.280 nan 0.000 0.498 65 H N -0.260 118.870 119.070 0.099 0.000 2.423 65 H HA -0.129 4.418 4.556 -0.016 0.000 0.297 65 H C 1.702 176.997 175.328 -0.055 0.000 1.075 65 H CA 1.560 57.621 56.048 0.022 0.000 1.342 65 H CB -0.283 29.530 29.762 0.085 0.000 1.395 65 H HN 0.472 nan 8.280 nan 0.000 0.530 66 D N 0.271 120.717 120.400 0.077 0.000 2.097 66 D HA -0.108 4.521 4.640 -0.018 0.000 0.195 66 D C 2.437 178.719 176.300 -0.030 0.000 0.989 66 D CA 0.632 54.656 54.000 0.040 0.000 0.827 66 D CB -0.300 40.547 40.800 0.079 0.000 0.966 66 D HN 0.116 nan 8.370 nan 0.000 0.456 67 V N 1.097 120.947 119.914 -0.107 0.000 2.343 67 V HA -0.200 3.909 4.120 -0.018 0.000 0.247 67 V C 2.463 178.445 176.094 -0.188 0.000 1.051 67 V CA 0.946 63.146 62.300 -0.166 0.000 1.036 67 V CB -0.442 31.219 31.823 -0.269 0.000 0.654 67 V HN 0.134 nan 8.190 nan 0.000 0.451 68 L N 0.289 121.328 121.223 -0.306 0.000 2.042 68 L HA -0.182 4.148 4.340 -0.018 0.000 0.210 68 L C 2.394 179.211 176.870 -0.088 0.000 1.076 68 L CA 1.935 56.629 54.840 -0.244 0.000 0.749 68 L CB -0.783 41.102 42.059 -0.291 0.000 0.893 68 L HN 0.242 nan 8.230 nan 0.000 0.432 69 K N -0.510 119.863 120.400 -0.045 0.000 2.097 69 K HA -0.187 4.122 4.320 -0.018 0.000 0.206 69 K C 1.914 178.510 176.600 -0.007 0.000 1.049 69 K CA 1.779 58.060 56.287 -0.010 0.000 0.933 69 K CB -0.178 32.327 32.500 0.008 0.000 0.717 69 K HN 0.522 nan 8.250 nan 0.000 0.442 70 E N 0.496 120.691 120.200 -0.007 0.000 2.077 70 E HA -0.155 4.184 4.350 -0.018 0.000 0.193 70 E C 2.081 178.693 176.600 0.020 0.000 0.989 70 E CA 1.090 57.498 56.400 0.013 0.000 0.800 70 E CB -0.027 29.689 29.700 0.028 0.000 0.746 70 E HN 0.028 nan 8.360 nan 0.000 0.452 71 V N 1.523 121.446 119.914 0.015 0.000 2.307 71 V HA -0.244 3.865 4.120 -0.018 0.000 0.245 71 V C 2.107 178.199 176.094 -0.003 0.000 1.045 71 V CA 1.721 64.033 62.300 0.020 0.000 1.024 71 V CB -0.326 31.510 31.823 0.022 0.000 0.651 71 V HN 0.175 nan 8.190 nan 0.000 0.449 72 K N 0.175 120.568 120.400 -0.011 0.000 2.097 72 K HA -0.131 4.178 4.320 -0.018 0.000 0.206 72 K C 2.277 178.876 176.600 -0.001 0.000 1.049 72 K CA 1.439 57.722 56.287 -0.007 0.000 0.933 72 K CB -0.391 32.104 32.500 -0.007 0.000 0.717 72 K HN 0.479 nan 8.250 nan 0.000 0.442 73 A N 1.538 124.359 122.820 0.001 0.000 1.902 73 A HA -0.113 4.196 4.320 -0.018 0.000 0.217 73 A C 2.385 179.969 177.584 0.000 0.000 1.181 73 A CA 1.810 53.849 52.037 0.003 0.000 0.623 73 A CB -0.694 18.310 19.000 0.006 0.000 0.818 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -0.100 122.718 122.820 -0.002 0.000 1.902 74 A HA 0.139 4.449 4.320 -0.018 0.000 0.217 74 A C 2.486 180.059 177.584 -0.018 0.000 1.181 74 A CA 2.119 54.149 52.037 -0.012 0.000 0.623 74 A CB -1.004 17.983 19.000 -0.022 0.000 0.818 74 A HN 1.097 nan 8.150 nan 0.000 0.443 75 A N 0.356 123.168 122.820 -0.013 0.000 1.972 75 A HA -0.073 4.236 4.320 -0.018 0.000 0.219 75 A C 2.402 179.987 177.584 0.002 0.000 1.169 75 A CA 2.107 54.141 52.037 -0.006 0.000 0.635 75 A CB -0.957 18.047 19.000 0.008 0.000 0.810 75 A HN 1.087 nan 8.150 nan 0.000 0.446 76 S N -0.130 115.572 115.700 0.003 0.000 2.500 76 S HA -0.119 4.340 4.470 -0.018 0.000 0.239 76 S C 1.445 176.048 174.600 0.004 0.000 0.989 76 S CA 1.401 59.605 58.200 0.007 0.000 0.951 76 S CB -0.337 62.867 63.200 0.007 0.000 0.759 76 S HN 0.644 nan 8.310 nan 0.000 0.523 77 K N 0.597 120.996 120.400 -0.002 0.000 2.426 77 K HA 0.256 4.566 4.320 -0.018 0.000 0.193 77 K C -0.244 176.352 176.600 -0.007 0.000 1.028 77 K CA -0.017 56.267 56.287 -0.005 0.000 1.047 77 K CB 0.321 32.816 32.500 -0.009 0.000 0.821 77 K HN 0.237 nan 8.250 nan 0.000 0.513 78 V N 2.282 122.191 119.914 -0.008 0.000 2.546 78 V HA 0.125 4.235 4.120 -0.018 0.000 0.284 78 V C -0.086 176.007 176.094 -0.002 0.000 1.050 78 V CA -0.590 61.703 62.300 -0.011 0.000 0.981 78 V CB 1.258 33.070 31.823 -0.019 0.000 0.990 78 V HN 0.075 nan 8.190 nan 0.000 0.474 79 K N 3.495 123.893 120.400 -0.003 0.000 2.323 79 K HA 0.782 5.092 4.320 -0.018 0.000 0.259 79 K C -0.756 175.846 176.600 0.003 0.000 0.947 79 K CA -0.433 55.857 56.287 0.004 0.000 0.819 79 K CB 1.598 34.101 32.500 0.006 0.000 1.109 79 K HN 0.829 nan 8.250 nan 0.000 0.429 80 A N 3.897 126.723 122.820 0.009 0.000 2.386 80 A HA 0.516 4.826 4.320 -0.018 0.000 0.311 80 A C -1.349 176.249 177.584 0.024 0.000 1.068 80 A CA -0.985 51.057 52.037 0.009 0.000 0.743 80 A CB 1.045 20.044 19.000 -0.001 0.000 1.258 80 A HN 0.919 nan 8.150 nan 0.000 0.429 81 N N 0.227 118.945 118.700 0.029 0.000 2.384 81 N HA 0.588 5.317 4.740 -0.018 0.000 0.301 81 N C -0.850 174.685 175.510 0.042 0.000 1.133 81 N CA -0.681 52.389 53.050 0.033 0.000 0.853 81 N CB 1.512 40.015 38.487 0.026 0.000 1.241 81 N HN 0.605 nan 8.380 nan 0.000 0.502 82 L N 1.617 122.860 121.223 0.033 0.000 2.426 82 L HA 0.177 4.506 4.340 -0.018 0.000 0.271 82 L C -0.503 176.353 176.870 -0.023 0.000 1.169 82 L CA -0.402 54.446 54.840 0.013 0.000 0.836 82 L CB 0.366 42.421 42.059 -0.007 0.000 1.112 82 L HN 0.296 nan 8.230 nan 0.000 0.465 83 L N 2.249 123.443 121.223 -0.048 0.000 2.357 83 L HA 0.263 4.593 4.340 -0.018 0.000 0.273 83 L C 0.491 177.255 176.870 -0.176 0.000 1.080 83 L CA 0.318 55.109 54.840 -0.082 0.000 0.803 83 L CB 1.665 43.682 42.059 -0.070 0.000 1.174 83 L HN 0.705 nan 8.230 nan 0.000 0.443 84 S N 1.411 117.014 115.700 -0.161 0.000 2.600 84 S HA 0.200 4.660 4.470 -0.018 0.000 0.265 84 S C 1.312 175.764 174.600 -0.247 0.000 1.325 84 S CA -0.671 57.406 58.200 -0.205 0.000 1.002 84 S CB 0.807 63.919 63.200 -0.145 0.000 0.921 84 S HN 0.337 nan 8.310 nan 0.000 0.554 85 V N 1.696 121.441 119.914 -0.282 0.000 2.287 85 V HA -0.180 3.929 4.120 -0.018 0.000 0.248 85 V C 2.638 178.555 176.094 -0.295 0.000 1.053 85 V CA 2.437 64.566 62.300 -0.286 0.000 1.027 85 V CB -1.386 30.275 31.823 -0.270 0.000 0.646 85 V HN 0.864 nan 8.190 nan 0.000 0.447 86 E N 0.220 120.247 120.200 -0.288 0.000 2.058 86 E HA -0.221 4.118 4.350 -0.018 0.000 0.194 86 E C 2.182 178.646 176.600 -0.225 0.000 0.997 86 E CA 1.589 57.778 56.400 -0.353 0.000 0.801 86 E CB -0.328 29.288 29.700 -0.140 0.000 0.746 86 E HN 0.690 nan 8.360 nan 0.000 0.450 87 E N 0.138 120.245 120.200 -0.155 0.000 2.051 87 E HA -0.151 4.188 4.350 -0.018 0.000 0.192 87 E C 2.054 178.551 176.600 -0.172 0.000 0.991 87 E CA 1.022 57.346 56.400 -0.125 0.000 0.799 87 E CB -0.184 29.452 29.700 -0.108 0.000 0.748 87 E HN 0.283 nan 8.360 nan 0.000 0.449 88 A N 0.741 123.443 122.820 -0.197 0.000 1.898 88 A HA -0.186 4.123 4.320 -0.018 0.000 0.216 88 A C 2.417 179.894 177.584 -0.179 0.000 1.181 88 A CA 1.113 53.030 52.037 -0.199 0.000 0.620 88 A CB -0.874 18.024 19.000 -0.170 0.000 0.819 88 A HN 0.366 nan 8.150 nan 0.000 0.442 89 C N -0.610 118.569 119.300 -0.202 0.000 2.413 89 C HA -0.091 4.359 4.460 -0.018 0.000 0.276 89 C C 3.146 178.079 174.990 -0.094 0.000 1.248 89 C CA 1.517 60.428 59.018 -0.178 0.000 1.742 89 C CB -1.243 26.294 27.740 -0.338 0.000 2.017 89 C HN 0.595 nan 8.230 nan 0.000 0.481 90 S N 0.395 116.060 115.700 -0.059 0.000 2.515 90 S HA 0.062 4.521 4.470 -0.018 0.000 0.231 90 S C 1.378 175.967 174.600 -0.019 0.000 0.987 90 S CA 0.702 58.912 58.200 0.016 0.000 0.936 90 S CB -0.230 63.006 63.200 0.061 0.000 0.766 90 S HN 0.590 nan 8.310 nan 0.000 0.528 91 L N 1.158 122.314 121.223 -0.112 0.000 2.591 91 L HA 0.096 4.425 4.340 -0.018 0.000 0.228 91 L C 0.306 177.099 176.870 -0.129 0.000 1.133 91 L CA 0.278 55.021 54.840 -0.162 0.000 0.880 91 L CB -0.255 41.584 42.059 -0.367 0.000 1.033 91 L HN 0.093 nan 8.230 nan 0.000 0.450 92 T N 1.774 116.257 114.554 -0.117 0.000 2.794 92 T HA 0.233 4.572 4.350 -0.018 0.000 0.296 92 T C -2.308 172.248 174.700 -0.239 0.000 0.949 92 T CA -1.108 60.902 62.100 -0.150 0.000 1.101 92 T CB 1.139 69.938 68.868 -0.115 0.000 0.905 92 T HN -0.130 nan 8.240 nan 0.000 0.516 93 P HA 0.200 nan 4.420 nan 0.000 0.271 93 P C -1.942 175.064 177.300 -0.489 0.000 1.218 93 P CA -1.583 61.225 63.100 -0.487 0.000 0.780 93 P CB 0.242 31.577 31.700 -0.608 0.000 0.901 94 P HA -0.164 nan 4.420 nan 0.000 0.219 94 P C 0.885 178.119 177.300 -0.109 0.000 1.146 94 P CA 1.580 64.541 63.100 -0.232 0.000 0.808 94 P CB -0.396 31.206 31.700 -0.163 0.000 0.779 95 H N -3.298 115.689 119.070 -0.139 0.000 2.529 95 H HA 0.292 4.837 4.556 -0.018 0.000 0.277 95 H C 0.337 175.603 175.328 -0.103 0.000 1.004 95 H CA -0.197 55.792 56.048 -0.098 0.000 1.167 95 H CB -0.391 29.319 29.762 -0.087 0.000 1.445 95 H HN -0.091 nan 8.280 nan 0.000 0.554 96 S N 0.964 116.439 115.700 -0.374 0.000 2.563 96 S HA 0.351 4.811 4.470 -0.018 0.000 0.284 96 S C 0.574 175.078 174.600 -0.159 0.000 1.331 96 S CA -0.133 57.892 58.200 -0.291 0.000 1.047 96 S CB 0.103 63.149 63.200 -0.256 0.000 0.859 96 S HN 0.681 nan 8.310 nan 0.000 0.514 97 A N 4.531 127.252 122.820 -0.166 0.000 2.511 97 A HA 0.274 4.583 4.320 -0.018 0.000 0.242 97 A C 0.535 178.082 177.584 -0.062 0.000 1.069 97 A CA -0.259 51.719 52.037 -0.099 0.000 0.763 97 A CB -0.126 18.806 19.000 -0.114 0.000 1.001 97 A HN 0.882 nan 8.150 nan 0.000 0.498 98 K N 2.013 122.379 120.400 -0.056 0.000 2.230 98 K HA 0.316 4.626 4.320 -0.018 0.000 0.253 98 K C 0.362 176.876 176.600 -0.145 0.000 1.008 98 K CA 0.076 56.306 56.287 -0.095 0.000 0.910 98 K CB 0.397 32.845 32.500 -0.088 0.000 0.994 98 K HN 0.455 nan 8.250 nan 0.000 0.495 99 S N -0.247 115.262 115.700 -0.319 0.000 2.603 99 S HA 0.049 4.508 4.470 -0.018 0.000 0.268 99 S C 0.742 175.120 174.600 -0.370 0.000 1.317 99 S CA -0.645 57.313 58.200 -0.403 0.000 1.012 99 S CB 0.627 63.253 63.200 -0.957 0.000 0.926 99 S HN 0.781 nan 8.310 nan 0.000 0.539 100 K N 1.683 121.834 120.400 -0.416 0.000 2.487 100 K HA 0.088 4.398 4.320 -0.018 0.000 0.192 100 K C -0.116 176.078 176.600 -0.677 0.000 1.027 100 K CA 0.790 56.755 56.287 -0.537 0.000 1.054 100 K CB -0.198 31.929 32.500 -0.621 0.000 0.824 100 K HN 0.536 nan 8.250 nan 0.000 0.510 101 F N 1.265 121.007 119.950 -0.347 0.000 2.750 101 F HA 0.351 4.867 4.527 -0.019 0.000 0.297 101 F C 0.970 176.653 175.800 -0.195 0.000 1.138 101 F CA -0.236 57.572 58.000 -0.321 0.000 1.346 101 F CB 1.033 39.656 39.000 -0.628 0.000 0.965 101 F HN 0.276 nan 8.300 nan 0.000 0.514 102 G N 0.449 109.193 108.800 -0.093 0.000 2.140 102 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.211 102 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.211 102 G C -0.421 174.560 174.900 0.135 0.000 1.013 102 G CA 0.011 45.128 45.100 0.027 0.000 0.705 102 G HN 0.538 nan 8.290 nan 0.000 0.508 103 Y N -2.812 117.484 120.300 -0.007 0.000 2.656 103 Y HA 0.773 5.313 4.550 -0.018 0.000 0.334 103 Y C 0.324 176.225 175.900 0.002 0.000 1.179 103 Y CA -0.986 57.116 58.100 0.002 0.000 1.050 103 Y CB 0.530 38.998 38.460 0.014 0.000 1.308 103 Y HN 0.787 nan 8.280 nan 0.000 0.456 104 G N -0.216 108.684 108.800 0.168 0.000 3.105 104 G HA2 0.555 4.504 3.960 -0.018 0.000 0.277 104 G HA3 0.555 4.504 3.960 -0.018 0.000 0.277 104 G C 0.185 175.155 174.900 0.116 0.000 1.375 104 G CA -0.721 44.416 45.100 0.061 0.000 0.962 104 G HN 1.212 nan 8.290 nan 0.000 0.541 105 A N -0.260 122.577 122.820 0.027 0.000 1.883 105 A HA -0.026 4.283 4.320 -0.018 0.000 0.217 105 A C 2.185 179.766 177.584 -0.005 0.000 1.186 105 A CA 2.091 54.122 52.037 -0.009 0.000 0.624 105 A CB -0.516 18.432 19.000 -0.086 0.000 0.822 105 A HN 0.563 nan 8.150 nan 0.000 0.444 106 K N -0.425 119.974 120.400 -0.003 0.000 2.063 106 K HA -0.168 4.141 4.320 -0.018 0.000 0.208 106 K C 1.509 178.123 176.600 0.022 0.000 1.048 106 K CA 1.516 57.800 56.287 -0.005 0.000 0.928 106 K CB -0.294 32.205 32.500 -0.001 0.000 0.713 106 K HN 0.494 nan 8.250 nan 0.000 0.442 107 D N 0.466 120.901 120.400 0.058 0.000 2.117 107 D HA -0.124 4.506 4.640 -0.018 0.000 0.197 107 D C 2.025 178.352 176.300 0.044 0.000 0.987 107 D CA 0.913 54.951 54.000 0.062 0.000 0.829 107 D CB -0.224 40.645 40.800 0.114 0.000 0.961 107 D HN -0.041 nan 8.370 nan 0.000 0.460 108 V N 1.338 121.290 119.914 0.063 0.000 2.295 108 V HA -0.221 3.889 4.120 -0.018 0.000 0.246 108 V C 2.501 178.626 176.094 0.052 0.000 1.049 108 V CA 1.546 63.860 62.300 0.024 0.000 1.024 108 V CB -0.375 31.477 31.823 0.048 0.000 0.648 108 V HN 0.126 nan 8.190 nan 0.000 0.447 109 R N -0.793 119.734 120.500 0.045 0.000 2.115 109 R HA -0.115 4.214 4.340 -0.018 0.000 0.230 109 R C 1.916 178.294 176.300 0.131 0.000 1.111 109 R CA 1.642 57.782 56.100 0.065 0.000 0.976 109 R CB -0.476 29.800 30.300 -0.039 0.000 0.870 109 R HN 0.459 nan 8.270 nan 0.000 0.445 110 C N -0.255 119.091 119.300 0.077 0.000 2.625 110 C HA 0.182 4.632 4.460 -0.018 0.000 0.285 110 C C 0.020 175.052 174.990 0.070 0.000 1.279 110 C CA -0.363 58.653 59.018 -0.004 0.000 1.698 110 C CB -1.676 26.051 27.740 -0.021 0.000 1.821 110 C HN 0.635 nan 8.230 nan 0.000 0.600 111 H N -0.651 118.385 119.070 -0.057 0.000 2.791 111 H HA -0.199 4.346 4.556 -0.017 0.000 0.302 111 H C 0.856 176.143 175.328 -0.069 0.000 1.198 111 H CA -0.020 55.988 56.048 -0.068 0.000 1.145 111 H CB -1.292 28.434 29.762 -0.061 0.000 1.385 111 H HN 0.685 nan 8.280 nan 0.000 0.409 112 A N 0.933 123.777 122.820 0.039 0.000 2.483 112 A HA 0.125 4.434 4.320 -0.018 0.000 0.238 112 A C 1.527 179.086 177.584 -0.042 0.000 1.070 112 A CA 0.108 52.143 52.037 -0.003 0.000 0.770 112 A CB 0.386 19.383 19.000 -0.006 0.000 1.008 112 A HN 0.537 nan 8.150 nan 0.000 0.497 113 R N 1.055 121.537 120.500 -0.029 0.000 2.083 113 R HA -0.183 4.146 4.340 -0.018 0.000 0.237 113 R C 2.080 178.343 176.300 -0.062 0.000 1.137 113 R CA 1.991 58.069 56.100 -0.037 0.000 0.951 113 R CB -0.257 30.032 30.300 -0.018 0.000 0.851 113 R HN 0.855 nan 8.270 nan 0.000 0.434 114 K N 0.685 121.051 120.400 -0.057 0.000 2.009 114 K HA -0.159 4.150 4.320 -0.018 0.000 0.210 114 K C 2.181 178.649 176.600 -0.221 0.000 1.049 114 K CA 1.522 57.772 56.287 -0.063 0.000 0.929 114 K CB -0.162 32.342 32.500 0.006 0.000 0.714 114 K HN 0.175 nan 8.250 nan 0.000 0.440 115 A N 0.649 123.228 122.820 -0.402 0.000 1.865 115 A HA -0.155 4.155 4.320 -0.018 0.000 0.217 115 A C 2.284 179.572 177.584 -0.494 0.000 1.191 115 A CA 1.996 53.499 52.037 -0.891 0.000 0.623 115 A CB -0.916 17.708 19.000 -0.627 0.000 0.826 115 A HN 0.194 nan 8.150 nan 0.000 0.444 116 V N -0.032 119.722 119.914 -0.266 0.000 2.332 116 V HA -0.280 3.830 4.120 -0.018 0.000 0.248 116 V C 3.062 179.076 176.094 -0.134 0.000 1.055 116 V CA 2.013 64.204 62.300 -0.181 0.000 1.038 116 V CB -1.404 30.338 31.823 -0.135 0.000 0.651 116 V HN 0.656 nan 8.190 nan 0.000 0.450 117 A N -0.276 122.482 122.820 -0.105 0.000 1.873 117 A HA -0.353 3.957 4.320 -0.018 0.000 0.218 117 A C 2.134 179.696 177.584 -0.037 0.000 1.193 117 A CA 2.656 54.660 52.037 -0.055 0.000 0.629 117 A CB -0.921 18.064 19.000 -0.025 0.000 0.826 117 A HN 0.759 nan 8.150 nan 0.000 0.447 118 H N -0.345 118.648 119.070 -0.129 0.000 2.326 118 H HA -0.005 4.540 4.556 -0.018 0.000 0.301 118 H C 1.771 177.067 175.328 -0.054 0.000 1.081 118 H CA 1.870 57.874 56.048 -0.073 0.000 1.334 118 H CB -0.275 29.518 29.762 0.051 0.000 1.385 118 H HN 0.423 nan 8.280 nan 0.000 0.504 119 I N 0.461 120.985 120.570 -0.077 0.000 2.151 119 I HA -0.346 3.813 4.170 -0.018 0.000 0.243 119 I C 2.121 178.193 176.117 -0.075 0.000 1.080 119 I CA 1.419 62.676 61.300 -0.072 0.000 1.339 119 I CB -0.393 37.570 38.000 -0.062 0.000 1.039 119 I HN 0.426 nan 8.210 nan 0.000 0.409 120 N N 0.588 119.240 118.700 -0.079 0.000 2.223 120 N HA -0.159 4.571 4.740 -0.018 0.000 0.185 120 N C 2.058 177.564 175.510 -0.008 0.000 1.016 120 N CA 1.911 54.943 53.050 -0.030 0.000 0.863 120 N CB -0.196 38.263 38.487 -0.048 0.000 0.983 120 N HN 0.453 nan 8.380 nan 0.000 0.429 121 S N 0.130 115.767 115.700 -0.105 0.000 2.406 121 S HA -0.014 4.445 4.470 -0.018 0.000 0.228 121 S C 2.199 176.699 174.600 -0.165 0.000 1.020 121 S CA 0.620 58.741 58.200 -0.132 0.000 0.965 121 S CB -0.551 62.544 63.200 -0.175 0.000 0.798 121 S HN -0.001 nan 8.310 nan 0.000 0.488 122 V N 0.941 120.708 119.914 -0.246 0.000 2.358 122 V HA -0.113 3.997 4.120 -0.018 0.000 0.246 122 V C 2.241 178.313 176.094 -0.037 0.000 1.047 122 V CA 1.744 63.930 62.300 -0.191 0.000 1.035 122 V CB -1.026 30.674 31.823 -0.205 0.000 0.658 122 V HN 0.716 nan 8.190 nan 0.000 0.452 123 W N 1.497 122.715 121.300 -0.137 0.000 2.355 123 W HA -0.235 4.414 4.660 -0.017 0.000 0.309 123 W C 2.504 178.975 176.519 -0.080 0.000 1.206 123 W CA 2.330 59.620 57.345 -0.090 0.000 1.284 123 W CB -0.155 29.258 29.460 -0.078 0.000 1.145 123 W HN 0.245 nan 8.180 nan 0.000 0.502 124 K N 0.634 121.056 120.400 0.036 0.000 2.103 124 K HA -0.272 4.037 4.320 -0.018 0.000 0.207 124 K C 1.717 178.235 176.600 -0.136 0.000 1.048 124 K CA 2.274 58.530 56.287 -0.051 0.000 0.930 124 K CB -0.596 31.905 32.500 0.002 0.000 0.716 124 K HN 0.049 nan 8.250 nan 0.000 0.444 125 D N 0.169 120.492 120.400 -0.130 0.000 2.178 125 D HA -0.119 4.510 4.640 -0.018 0.000 0.202 125 D C 1.957 178.153 176.300 -0.174 0.000 0.974 125 D CA 0.792 54.713 54.000 -0.132 0.000 0.841 125 D CB 0.100 40.831 40.800 -0.116 0.000 0.953 125 D HN 0.222 nan 8.370 nan 0.000 0.478 126 L N -0.017 121.057 121.223 -0.248 0.000 2.083 126 L HA -0.113 4.216 4.340 -0.018 0.000 0.209 126 L C 2.369 179.037 176.870 -0.337 0.000 1.083 126 L CA 0.617 55.272 54.840 -0.308 0.000 0.752 126 L CB -0.299 41.505 42.059 -0.425 0.000 0.899 126 L HN 0.231 nan 8.230 nan 0.000 0.433 127 L N -0.797 120.187 121.223 -0.398 0.000 2.217 127 L HA -0.155 4.174 4.340 -0.018 0.000 0.211 127 L C 2.088 178.851 176.870 -0.178 0.000 1.107 127 L CA 1.165 55.818 54.840 -0.311 0.000 0.783 127 L CB -0.279 41.597 42.059 -0.305 0.000 0.919 127 L HN 0.316 nan 8.230 nan 0.000 0.442 128 E N -1.345 118.766 120.200 -0.149 0.000 2.415 128 E HA -0.016 4.323 4.350 -0.018 0.000 0.197 128 E C 0.034 176.583 176.600 -0.084 0.000 1.007 128 E CA 0.009 56.351 56.400 -0.097 0.000 0.890 128 E CB 0.545 30.198 29.700 -0.078 0.000 0.891 128 E HN 0.143 nan 8.360 nan 0.000 0.496 129 D N -0.347 119.994 120.400 -0.098 0.000 2.549 129 D HA 0.170 4.799 4.640 -0.018 0.000 0.251 129 D C -0.438 175.809 176.300 -0.089 0.000 1.153 129 D CA -0.442 53.511 54.000 -0.079 0.000 0.861 129 D CB 1.631 42.389 40.800 -0.070 0.000 1.207 129 D HN -0.265 nan 8.370 nan 0.000 0.543 130 S N 1.798 117.455 115.700 -0.072 0.000 2.568 130 S HA 0.150 4.610 4.470 -0.018 0.000 0.232 130 S C 1.147 175.715 174.600 -0.054 0.000 0.975 130 S CA -0.266 57.891 58.200 -0.071 0.000 0.949 130 S CB 1.012 64.175 63.200 -0.061 0.000 0.829 130 S HN 0.420 nan 8.310 nan 0.000 0.479 131 V N 0.325 120.211 119.914 -0.046 0.000 3.159 131 V HA 0.109 4.218 4.120 -0.018 0.000 0.234 131 V C 0.550 176.632 176.094 -0.020 0.000 1.313 131 V CA 0.510 62.793 62.300 -0.029 0.000 1.271 131 V CB 0.121 31.930 31.823 -0.023 0.000 1.053 131 V HN 0.277 nan 8.190 nan 0.000 0.476 132 T N 4.199 118.739 114.554 -0.023 0.000 2.784 132 T HA 0.210 4.549 4.350 -0.018 0.000 0.291 132 T C -2.446 172.250 174.700 -0.007 0.000 0.942 132 T CA -0.555 61.541 62.100 -0.008 0.000 1.161 132 T CB 0.833 69.696 68.868 -0.009 0.000 0.885 132 T HN 0.158 nan 8.240 nan 0.000 0.534 133 P HA 0.139 nan 4.420 nan 0.000 0.266 133 P C -0.239 177.052 177.300 -0.014 0.000 1.195 133 P CA -0.061 63.043 63.100 0.006 0.000 0.768 133 P CB 0.361 32.097 31.700 0.060 0.000 0.838 134 I N 2.252 122.798 120.570 -0.040 0.000 2.396 134 I HA 0.164 4.324 4.170 -0.018 0.000 0.292 134 I C 0.928 177.022 176.117 -0.037 0.000 0.999 134 I CA -0.476 60.808 61.300 -0.027 0.000 1.310 134 I CB 0.796 38.775 38.000 -0.034 0.000 1.404 134 I HN 0.300 nan 8.210 nan 0.000 0.496 135 D N 3.937 124.332 120.400 -0.010 0.000 2.382 135 D HA 0.209 4.838 4.640 -0.018 0.000 0.240 135 D C -0.326 175.937 176.300 -0.062 0.000 1.146 135 D CA 0.289 54.267 54.000 -0.037 0.000 0.897 135 D CB 0.834 41.626 40.800 -0.012 0.000 1.197 135 D HN 0.623 nan 8.370 nan 0.000 0.432 136 T N -1.089 113.397 114.554 -0.113 0.000 2.906 136 T HA 0.616 4.956 4.350 -0.018 0.000 0.295 136 T C -0.401 174.147 174.700 -0.253 0.000 1.075 136 T CA -0.936 61.062 62.100 -0.170 0.000 1.005 136 T CB 1.495 70.281 68.868 -0.136 0.000 1.136 136 T HN 0.198 nan 8.240 nan 0.000 0.498 137 T N 2.165 116.420 114.554 -0.499 0.000 2.829 137 T HA 0.596 4.935 4.350 -0.018 0.000 0.282 137 T C -0.425 173.985 174.700 -0.483 0.000 0.990 137 T CA -0.625 61.145 62.100 -0.550 0.000 1.028 137 T CB 0.806 69.172 68.868 -0.836 0.000 0.951 137 T HN 0.729 nan 8.240 nan 0.000 0.460 138 I N 4.088 124.541 120.570 -0.196 0.000 2.378 138 I HA 0.527 4.686 4.170 -0.018 0.000 0.291 138 I C -0.985 175.140 176.117 0.015 0.000 0.992 138 I CA -0.784 60.489 61.300 -0.044 0.000 1.154 138 I CB 0.670 38.701 38.000 0.052 0.000 1.315 138 I HN 0.408 nan 8.210 nan 0.000 0.448 139 M N 6.212 125.875 119.600 0.104 0.000 2.619 139 M HA 0.515 4.985 4.480 -0.018 0.000 0.297 139 M C -0.598 175.766 176.300 0.106 0.000 1.229 139 M CA -0.632 54.746 55.300 0.129 0.000 0.860 139 M CB 1.848 34.591 32.600 0.238 0.000 1.741 139 M HN 0.592 nan 8.290 nan 0.000 0.462 140 A N 2.061 124.926 122.820 0.075 0.000 2.289 140 A HA 0.489 4.798 4.320 -0.018 0.000 0.298 140 A C -0.053 177.572 177.584 0.069 0.000 1.208 140 A CA -0.531 51.542 52.037 0.060 0.000 0.845 140 A CB 0.334 19.355 19.000 0.036 0.000 1.125 140 A HN 0.723 nan 8.150 nan 0.000 0.517 141 K N 2.050 122.493 120.400 0.072 0.000 2.326 141 K HA 0.083 4.392 4.320 -0.018 0.000 0.275 141 K C -0.699 175.920 176.600 0.033 0.000 1.018 141 K CA 0.118 56.438 56.287 0.055 0.000 0.962 141 K CB 0.504 33.044 32.500 0.066 0.000 0.953 141 K HN 0.740 nan 8.250 nan 0.000 0.475 142 N N 2.883 121.576 118.700 -0.011 0.000 2.527 142 N HA 0.109 4.838 4.740 -0.018 0.000 0.236 142 N C -1.204 174.209 175.510 -0.161 0.000 0.999 142 N CA -0.274 52.737 53.050 -0.065 0.000 0.935 142 N CB 0.943 39.389 38.487 -0.069 0.000 1.132 142 N HN 0.379 nan 8.380 nan 0.000 0.511 143 E N 0.752 120.850 120.200 -0.169 0.000 2.288 143 E HA 0.452 4.792 4.350 -0.018 0.000 0.268 143 E C -0.918 175.344 176.600 -0.562 0.000 0.885 143 E CA -0.991 55.207 56.400 -0.337 0.000 0.767 143 E CB 2.503 32.076 29.700 -0.211 0.000 1.220 143 E HN 0.074 nan 8.360 nan 0.000 0.427 144 V N 3.057 122.476 119.914 -0.823 0.000 2.481 144 V HA 0.485 4.595 4.120 -0.018 0.000 0.286 144 V C -0.792 174.669 176.094 -1.055 0.000 1.042 144 V CA -0.219 61.586 62.300 -0.825 0.000 0.928 144 V CB 0.248 31.672 31.823 -0.665 0.000 0.986 144 V HN 0.514 nan 8.190 nan 0.000 0.462 145 F N 2.123 121.714 119.950 -0.599 0.000 2.692 145 F HA 0.601 5.117 4.527 -0.018 0.000 0.320 145 F C 0.022 175.616 175.800 -0.342 0.000 1.123 145 F CA -0.707 57.015 58.000 -0.463 0.000 0.961 145 F CB 1.377 40.090 39.000 -0.479 0.000 1.383 145 F HN 0.513 nan 8.300 nan 0.000 0.483 146 C N 2.730 122.118 119.300 0.147 0.000 2.341 146 C HA 0.794 5.243 4.460 -0.018 0.000 0.338 146 C C -0.006 175.189 174.990 0.343 0.000 1.257 146 C CA -0.721 58.426 59.018 0.215 0.000 1.883 146 C CB -0.021 27.799 27.740 0.134 0.000 2.334 146 C HN 0.713 nan 8.230 nan 0.000 0.524 147 V N 5.712 125.857 119.914 0.385 0.000 2.872 147 V HA 0.361 4.471 4.120 -0.018 0.000 0.307 147 V C -0.350 175.828 176.094 0.139 0.000 1.072 147 V CA 0.470 62.929 62.300 0.264 0.000 1.148 147 V CB 0.716 32.614 31.823 0.125 0.000 0.954 147 V HN 0.858 nan 8.190 nan 0.000 0.490 148 Q N 4.113 123.965 119.800 0.085 0.000 2.771 148 Q HA 0.347 4.676 4.340 -0.018 0.000 0.247 148 Q C -2.225 173.783 176.000 0.013 0.000 0.986 148 Q CA -1.735 54.094 55.803 0.043 0.000 0.713 148 Q CB 1.634 30.394 28.738 0.036 0.000 1.241 148 Q HN 0.601 nan 8.270 nan 0.000 0.488 149 P HA -0.232 nan 4.420 nan 0.000 0.215 149 P C 1.267 178.560 177.300 -0.011 0.000 1.157 149 P CA 1.404 64.498 63.100 -0.010 0.000 0.874 149 P CB 0.347 32.041 31.700 -0.009 0.000 0.790 150 E N 0.842 121.039 120.200 -0.005 0.000 2.331 150 E HA -0.219 4.120 4.350 -0.018 0.000 0.199 150 E C 1.111 177.706 176.600 -0.008 0.000 1.008 150 E CA 1.451 57.847 56.400 -0.006 0.000 0.843 150 E CB -0.684 29.014 29.700 -0.003 0.000 0.761 150 E HN 0.253 nan 8.360 nan 0.000 0.507 151 K N -0.716 119.679 120.400 -0.009 0.000 2.726 151 K HA 0.267 4.577 4.320 -0.018 0.000 0.209 151 K C 0.240 176.827 176.600 -0.021 0.000 1.082 151 K CA 0.430 56.709 56.287 -0.013 0.000 1.081 151 K CB 0.044 32.538 32.500 -0.011 0.000 0.830 151 K HN 0.222 nan 8.250 nan 0.000 0.470 152 G N -0.368 108.417 108.800 -0.024 0.000 2.159 152 G HA2 -0.224 3.726 3.960 -0.018 0.000 0.227 152 G HA3 -0.224 3.726 3.960 -0.018 0.000 0.227 152 G C 0.641 175.513 174.900 -0.046 0.000 0.986 152 G CA -0.119 44.962 45.100 -0.032 0.000 0.651 152 G HN 0.806 nan 8.290 nan 0.000 0.523 153 G N -0.147 108.626 108.800 -0.046 0.000 3.031 153 G HA2 -0.228 3.722 3.960 -0.018 0.000 0.289 153 G HA3 -0.228 3.722 3.960 -0.018 0.000 0.289 153 G C 0.172 175.006 174.900 -0.111 0.000 1.393 153 G CA 0.751 45.807 45.100 -0.073 0.000 1.010 153 G HN 1.184 nan 8.290 nan 0.000 0.579 154 R N 1.038 121.435 120.500 -0.172 0.000 2.562 154 R HA 0.514 4.844 4.340 -0.018 0.000 0.298 154 R C -0.395 175.837 176.300 -0.114 0.000 0.961 154 R CA -0.788 55.148 56.100 -0.272 0.000 0.881 154 R CB 1.707 31.677 30.300 -0.550 0.000 1.159 154 R HN 0.403 nan 8.270 nan 0.000 0.450 155 K N 3.717 124.108 120.400 -0.016 0.000 2.368 155 K HA 0.168 4.477 4.320 -0.018 0.000 0.282 155 K C -2.033 174.568 176.600 0.002 0.000 1.035 155 K CA -1.387 54.858 56.287 -0.070 0.000 0.973 155 K CB 0.385 32.707 32.500 -0.296 0.000 0.957 155 K HN 0.294 nan 8.250 nan 0.000 0.474 156 P HA 0.023 nan 4.420 nan 0.000 0.274 156 P C -0.789 176.534 177.300 0.038 0.000 1.237 156 P CA -0.466 62.640 63.100 0.011 0.000 0.793 156 P CB 0.664 32.358 31.700 -0.011 0.000 0.977 157 A N 3.362 126.217 122.820 0.058 0.000 2.531 157 A HA 0.049 4.359 4.320 -0.018 0.000 0.236 157 A C 0.617 178.240 177.584 0.065 0.000 1.062 157 A CA 0.025 52.109 52.037 0.078 0.000 0.760 157 A CB -0.413 18.624 19.000 0.062 0.000 0.995 157 A HN 0.464 nan 8.150 nan 0.000 0.501 158 R N 0.731 121.287 120.500 0.094 0.000 2.582 158 R HA 0.425 4.754 4.340 -0.018 0.000 0.271 158 R C -0.737 175.615 176.300 0.088 0.000 1.078 158 R CA -0.207 55.951 56.100 0.095 0.000 1.127 158 R CB 0.399 30.773 30.300 0.123 0.000 1.038 158 R HN 0.648 nan 8.270 nan 0.000 0.500 159 L N 3.190 124.468 121.223 0.091 0.000 2.309 159 L HA 0.520 4.850 4.340 -0.018 0.000 0.282 159 L C -0.050 176.906 176.870 0.143 0.000 1.036 159 L CA -0.553 54.344 54.840 0.096 0.000 0.806 159 L CB 1.276 43.373 42.059 0.063 0.000 1.220 159 L HN 0.508 nan 8.230 nan 0.000 0.429 160 I N 2.848 123.520 120.570 0.171 0.000 2.474 160 I HA 0.557 4.716 4.170 -0.018 0.000 0.294 160 I C -1.143 175.137 176.117 0.272 0.000 1.005 160 I CA -0.678 60.759 61.300 0.229 0.000 1.113 160 I CB 2.033 40.176 38.000 0.239 0.000 1.289 160 I HN 0.251 nan 8.210 nan 0.000 0.436 161 V N 8.037 128.111 119.914 0.267 0.000 2.531 161 V HA 0.546 4.656 4.120 -0.018 0.000 0.301 161 V C -0.894 175.342 176.094 0.237 0.000 1.034 161 V CA -0.470 61.927 62.300 0.161 0.000 0.865 161 V CB 1.365 33.272 31.823 0.141 0.000 0.995 161 V HN 0.612 nan 8.190 nan 0.000 0.424 162 F N 4.862 124.856 119.950 0.074 0.000 2.619 162 F HA 0.937 5.453 4.527 -0.018 0.000 0.308 162 F C -3.107 172.729 175.800 0.060 0.000 1.097 162 F CA -2.465 55.578 58.000 0.072 0.000 0.953 162 F CB 1.729 40.766 39.000 0.060 0.000 1.287 162 F HN 0.307 nan 8.300 nan 0.000 0.446 163 P HA 0.200 nan 4.420 nan 0.000 0.281 163 P C -1.060 176.386 177.300 0.243 0.000 1.281 163 P CA -0.162 63.022 63.100 0.139 0.000 0.811 163 P CB 1.116 32.897 31.700 0.136 0.000 1.154 164 D N -0.841 119.672 120.400 0.189 0.000 2.400 164 D HA -0.055 4.575 4.640 -0.018 0.000 0.238 164 D C 1.345 177.778 176.300 0.221 0.000 1.157 164 D CA -0.250 53.879 54.000 0.215 0.000 0.889 164 D CB 0.278 41.247 40.800 0.281 0.000 1.199 164 D HN 0.100 nan 8.370 nan 0.000 0.436 165 L N 3.472 124.797 121.223 0.170 0.000 2.051 165 L HA -0.043 4.287 4.340 -0.018 0.000 0.214 165 L C 2.025 179.040 176.870 0.243 0.000 1.076 165 L CA 2.612 57.544 54.840 0.153 0.000 0.758 165 L CB -1.136 40.965 42.059 0.071 0.000 0.890 165 L HN 0.660 nan 8.230 nan 0.000 0.433 166 G N -1.139 107.878 108.800 0.363 0.000 2.446 166 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.217 166 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.217 166 G C 1.548 176.583 174.900 0.226 0.000 1.168 166 G CA 1.214 46.562 45.100 0.413 0.000 0.771 166 G HN 0.362 nan 8.290 nan 0.000 0.551 167 V N 0.942 120.979 119.914 0.206 0.000 2.332 167 V HA -0.209 3.900 4.120 -0.018 0.000 0.248 167 V C 2.940 179.125 176.094 0.151 0.000 1.055 167 V CA 2.097 64.486 62.300 0.148 0.000 1.038 167 V CB -0.513 31.388 31.823 0.130 0.000 0.651 167 V HN 0.349 nan 8.190 nan 0.000 0.450 168 R N -0.311 120.283 120.500 0.157 0.000 2.105 168 R HA -0.124 4.205 4.340 -0.018 0.000 0.239 168 R C 2.225 178.587 176.300 0.104 0.000 1.135 168 R CA 1.470 57.650 56.100 0.133 0.000 0.967 168 R CB -0.650 29.714 30.300 0.107 0.000 0.861 168 R HN 0.435 nan 8.270 nan 0.000 0.442 169 V N 0.501 120.473 119.914 0.097 0.000 2.358 169 V HA -0.278 3.832 4.120 -0.018 0.000 0.246 169 V C 2.499 178.632 176.094 0.064 0.000 1.047 169 V CA 1.530 63.859 62.300 0.048 0.000 1.035 169 V CB -0.446 31.395 31.823 0.030 0.000 0.658 169 V HN 0.449 nan 8.190 nan 0.000 0.452 170 C N -0.092 119.291 119.300 0.137 0.000 2.425 170 C HA -0.141 4.308 4.460 -0.018 0.000 0.277 170 C C 2.646 177.805 174.990 0.281 0.000 1.280 170 C CA 0.837 60.013 59.018 0.263 0.000 1.744 170 C CB -1.024 26.925 27.740 0.349 0.000 1.989 170 C HN 0.621 nan 8.230 nan 0.000 0.491 171 E N 0.876 121.199 120.200 0.206 0.000 2.085 171 E HA -0.220 4.119 4.350 -0.018 0.000 0.194 171 E C 2.161 178.878 176.600 0.195 0.000 0.994 171 E CA 1.182 57.714 56.400 0.220 0.000 0.801 171 E CB -0.139 29.699 29.700 0.229 0.000 0.743 171 E HN 0.640 nan 8.360 nan 0.000 0.453 172 K N 0.389 120.871 120.400 0.137 0.000 2.026 172 K HA -0.128 4.181 4.320 -0.018 0.000 0.208 172 K C 2.229 178.887 176.600 0.096 0.000 1.048 172 K CA 1.446 57.798 56.287 0.109 0.000 0.929 172 K CB -0.154 32.334 32.500 -0.020 0.000 0.713 172 K HN 0.104 nan 8.250 nan 0.000 0.439 173 M N 0.373 119.990 119.600 0.028 0.000 2.082 173 M HA -0.232 4.237 4.480 -0.018 0.000 0.258 173 M C 2.433 178.777 176.300 0.073 0.000 1.069 173 M CA 1.990 57.248 55.300 -0.070 0.000 1.102 173 M CB -0.412 31.973 32.600 -0.358 0.000 1.336 173 M HN 0.257 nan 8.290 nan 0.000 0.404 174 A N -0.830 122.144 122.820 0.258 0.000 1.970 174 A HA 0.071 4.380 4.320 -0.018 0.000 0.216 174 A C 1.824 179.506 177.584 0.162 0.000 1.170 174 A CA 1.100 53.322 52.037 0.308 0.000 0.645 174 A CB -0.136 19.081 19.000 0.361 0.000 0.816 174 A HN 0.509 nan 8.150 nan 0.000 0.447 175 L N -3.149 118.157 121.223 0.139 0.000 3.174 175 L HA 0.191 4.521 4.340 -0.018 0.000 0.283 175 L C 1.752 178.654 176.870 0.053 0.000 1.187 175 L CA 0.008 54.873 54.840 0.042 0.000 1.018 175 L CB 0.135 42.197 42.059 0.005 0.000 1.433 175 L HN 0.441 nan 8.230 nan 0.000 0.593 176 Y N 1.411 121.724 120.300 0.022 0.000 2.165 176 Y HA -0.306 4.233 4.550 -0.018 0.000 0.286 176 Y C 2.121 178.053 175.900 0.053 0.000 1.155 176 Y CA 2.260 60.387 58.100 0.046 0.000 1.164 176 Y CB 0.120 38.593 38.460 0.023 0.000 0.978 176 Y HN 0.209 nan 8.280 nan 0.000 0.513 177 D N -0.837 119.579 120.400 0.027 0.000 2.144 177 D HA -0.148 4.481 4.640 -0.018 0.000 0.200 177 D C 2.197 178.427 176.300 -0.115 0.000 0.978 177 D CA 1.285 55.252 54.000 -0.056 0.000 0.833 177 D CB -0.116 40.711 40.800 0.044 0.000 0.961 177 D HN 0.258 nan 8.370 nan 0.000 0.470 178 V N 0.453 120.304 119.914 -0.105 0.000 2.261 178 V HA -0.222 3.887 4.120 -0.018 0.000 0.246 178 V C 2.669 178.644 176.094 -0.199 0.000 1.047 178 V CA 1.793 64.005 62.300 -0.147 0.000 1.015 178 V CB -0.695 31.003 31.823 -0.207 0.000 0.642 178 V HN 0.323 nan 8.190 nan 0.000 0.446 179 V N -2.381 117.398 119.914 -0.224 0.000 2.913 179 V HA -0.092 4.017 4.120 -0.018 0.000 0.260 179 V C 2.008 177.956 176.094 -0.244 0.000 1.098 179 V CA 2.052 64.219 62.300 -0.221 0.000 1.121 179 V CB -0.489 31.235 31.823 -0.165 0.000 0.714 179 V HN 0.460 nan 8.190 nan 0.000 0.487 180 S N -0.192 115.354 115.700 -0.256 0.000 2.496 180 S HA 0.144 4.603 4.470 -0.018 0.000 0.224 180 S C 1.714 176.222 174.600 -0.154 0.000 0.996 180 S CA 0.984 59.055 58.200 -0.215 0.000 0.927 180 S CB -0.022 62.998 63.200 -0.299 0.000 0.774 180 S HN 0.739 nan 8.310 nan 0.000 0.524 181 K N -0.187 120.114 120.400 -0.165 0.000 2.462 181 K HA 0.298 4.607 4.320 -0.018 0.000 0.201 181 K C 1.578 178.072 176.600 -0.176 0.000 1.268 181 K CA -0.030 56.175 56.287 -0.136 0.000 0.933 181 K CB -0.069 32.377 32.500 -0.091 0.000 1.162 181 K HN 0.068 nan 8.250 nan 0.000 0.527 182 L N 2.465 123.575 121.223 -0.188 0.000 2.027 182 L HA 0.002 4.331 4.340 -0.018 0.000 0.206 182 L C -1.339 175.367 176.870 -0.273 0.000 1.074 182 L CA 1.702 56.441 54.840 -0.167 0.000 0.745 182 L CB -0.712 41.298 42.059 -0.081 0.000 0.898 182 L HN -0.055 nan 8.230 nan 0.000 0.433 183 P HA -0.204 nan 4.420 nan 0.000 0.215 183 P C 1.954 178.826 177.300 -0.714 0.000 1.157 183 P CA 1.392 64.064 63.100 -0.713 0.000 0.874 183 P CB -0.141 30.752 31.700 -1.346 0.000 0.790 184 L N -0.304 120.520 121.223 -0.665 0.000 2.012 184 L HA -0.140 4.189 4.340 -0.018 0.000 0.210 184 L C 2.246 178.983 176.870 -0.221 0.000 1.073 184 L CA 2.222 56.868 54.840 -0.323 0.000 0.748 184 L CB -1.566 40.398 42.059 -0.158 0.000 0.891 184 L HN -0.111 nan 8.230 nan 0.000 0.431 185 A N -1.458 121.244 122.820 -0.196 0.000 1.933 185 A HA -0.138 4.172 4.320 -0.018 0.000 0.218 185 A C 2.254 179.757 177.584 -0.136 0.000 1.175 185 A CA 2.015 53.975 52.037 -0.130 0.000 0.628 185 A CB -0.950 17.991 19.000 -0.099 0.000 0.814 185 A HN 0.330 nan 8.150 nan 0.000 0.444 186 V N -0.050 119.748 119.914 -0.193 0.000 2.407 186 V HA -0.149 3.960 4.120 -0.018 0.000 0.245 186 V C 2.384 178.309 176.094 -0.281 0.000 1.041 186 V CA 2.019 64.204 62.300 -0.192 0.000 1.040 186 V CB -0.421 31.279 31.823 -0.205 0.000 0.671 186 V HN 0.829 nan 8.190 nan 0.000 0.455 187 M N -1.396 117.953 119.600 -0.417 0.000 2.306 187 M HA 0.511 4.981 4.480 -0.018 0.000 0.292 187 M C 1.203 177.360 176.300 -0.237 0.000 1.018 187 M CA 0.735 55.702 55.300 -0.555 0.000 1.007 187 M CB 0.539 32.460 32.600 -1.132 0.000 1.510 187 M HN 0.228 nan 8.290 nan 0.000 0.537 188 G N 2.670 111.375 108.800 -0.159 0.000 2.651 188 G HA2 -0.455 3.494 3.960 -0.018 0.000 0.315 188 G HA3 -0.455 3.494 3.960 -0.018 0.000 0.315 188 G C 0.810 175.670 174.900 -0.067 0.000 1.258 188 G CA 1.824 46.879 45.100 -0.076 0.000 1.002 188 G HN 0.853 nan 8.290 nan 0.000 0.551 189 S N -0.582 115.119 115.700 0.001 0.000 2.500 189 S HA 0.094 4.553 4.470 -0.018 0.000 0.239 189 S C 2.137 176.641 174.600 -0.160 0.000 0.989 189 S CA 1.907 60.108 58.200 0.000 0.000 0.951 189 S CB -0.033 63.305 63.200 0.230 0.000 0.759 189 S HN 0.884 nan 8.310 nan 0.000 0.523 190 S N 0.222 115.890 115.700 -0.054 0.000 2.522 190 S HA 0.155 4.614 4.470 -0.018 0.000 0.227 190 S C 0.146 174.686 174.600 -0.100 0.000 0.986 190 S CA -0.218 57.962 58.200 -0.033 0.000 0.929 190 S CB -0.360 62.910 63.200 0.116 0.000 0.769 190 S HN 0.692 nan 8.310 nan 0.000 0.529 191 Y N 2.827 122.941 120.300 -0.311 0.000 2.531 191 Y HA 0.464 5.002 4.550 -0.020 0.000 0.347 191 Y C 1.236 176.876 175.900 -0.433 0.000 1.024 191 Y CA -1.471 56.424 58.100 -0.341 0.000 1.306 191 Y CB 0.097 38.370 38.460 -0.310 0.000 1.149 191 Y HN 0.056 nan 8.280 nan 0.000 0.527 192 G N 4.456 112.793 108.800 -0.772 0.000 2.448 192 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.218 192 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.218 192 G C 0.989 175.353 174.900 -0.894 0.000 1.135 192 G CA 0.213 44.877 45.100 -0.727 0.000 0.784 192 G HN 0.628 nan 8.290 nan 0.000 0.543 193 F N 1.263 120.488 119.950 -1.208 0.000 2.802 193 F HA 0.067 4.581 4.527 -0.021 0.000 0.300 193 F C 2.766 178.288 175.800 -0.465 0.000 1.168 193 F CA 0.640 58.057 58.000 -0.971 0.000 1.433 193 F CB -0.079 38.336 39.000 -0.974 0.000 1.115 193 F HN 0.364 nan 8.300 nan 0.000 0.582 194 Q N -0.633 118.859 119.800 -0.512 0.000 2.472 194 Q HA -0.096 4.233 4.340 -0.018 0.000 0.208 194 Q C -0.625 175.241 176.000 -0.223 0.000 0.958 194 Q CA 0.826 56.449 55.803 -0.299 0.000 0.932 194 Q CB -0.289 28.180 28.738 -0.448 0.000 1.007 194 Q HN 0.283 nan 8.270 nan 0.000 0.508 195 Y N 1.859 122.187 120.300 0.046 0.000 2.341 195 Y HA 0.300 4.839 4.550 -0.018 0.000 0.337 195 Y C 0.526 176.452 175.900 0.043 0.000 1.014 195 Y CA -1.443 56.665 58.100 0.013 0.000 1.111 195 Y CB 1.513 39.915 38.460 -0.096 0.000 1.194 195 Y HN 0.107 nan 8.280 nan 0.000 0.462 196 S N 3.062 118.754 115.700 -0.014 0.000 2.596 196 S HA 0.172 4.631 4.470 -0.018 0.000 0.260 196 S C -1.939 172.410 174.600 -0.418 0.000 1.336 196 S CA -0.941 56.871 58.200 -0.648 0.000 0.993 196 S CB 0.974 63.802 63.200 -0.620 0.000 0.923 196 S HN 0.427 nan 8.310 nan 0.000 0.567 197 P HA -0.019 nan 4.420 nan 0.000 0.216 197 P C 1.711 178.929 177.300 -0.138 0.000 1.153 197 P CA 1.790 64.738 63.100 -0.253 0.000 0.858 197 P CB -0.553 31.017 31.700 -0.218 0.000 0.789 198 G N -0.524 108.170 108.800 -0.177 0.000 2.408 198 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.217 198 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.217 198 G C 1.522 176.369 174.900 -0.089 0.000 1.150 198 G CA 0.477 45.530 45.100 -0.079 0.000 0.776 198 G HN 0.314 nan 8.290 nan 0.000 0.542 199 Q N -0.568 119.166 119.800 -0.110 0.000 2.172 199 Q HA 0.045 4.375 4.340 -0.018 0.000 0.200 199 Q C 2.570 178.402 176.000 -0.280 0.000 0.964 199 Q CA 0.668 56.410 55.803 -0.101 0.000 0.855 199 Q CB -0.085 28.692 28.738 0.065 0.000 0.918 199 Q HN 0.438 nan 8.270 nan 0.000 0.444 200 R N 0.356 120.727 120.500 -0.214 0.000 2.075 200 R HA -0.117 4.212 4.340 -0.018 0.000 0.232 200 R C 2.048 178.255 176.300 -0.154 0.000 1.126 200 R CA 1.075 57.022 56.100 -0.256 0.000 0.963 200 R CB -0.077 30.179 30.300 -0.073 0.000 0.858 200 R HN 0.096 nan 8.270 nan 0.000 0.435 201 V N 1.380 121.232 119.914 -0.104 0.000 2.295 201 V HA -0.252 3.857 4.120 -0.018 0.000 0.246 201 V C 2.335 178.350 176.094 -0.131 0.000 1.049 201 V CA 2.255 64.501 62.300 -0.091 0.000 1.024 201 V CB -0.589 31.216 31.823 -0.030 0.000 0.648 201 V HN 0.487 nan 8.190 nan 0.000 0.447 202 E N -0.495 119.634 120.200 -0.119 0.000 2.085 202 E HA -0.293 4.047 4.350 -0.018 0.000 0.194 202 E C 2.084 178.603 176.600 -0.134 0.000 0.994 202 E CA 1.880 58.208 56.400 -0.120 0.000 0.801 202 E CB -0.220 29.432 29.700 -0.079 0.000 0.743 202 E HN 0.575 nan 8.360 nan 0.000 0.453 203 F N 0.980 120.730 119.950 -0.332 0.000 2.102 203 F HA -0.135 4.381 4.527 -0.018 0.000 0.298 203 F C 1.893 177.565 175.800 -0.214 0.000 1.105 203 F CA 1.337 59.138 58.000 -0.332 0.000 1.239 203 F CB -0.194 38.433 39.000 -0.621 0.000 0.991 203 F HN -0.006 nan 8.300 nan 0.000 0.474 204 L N -0.720 120.386 121.223 -0.196 0.000 2.056 204 L HA -0.197 4.133 4.340 -0.018 0.000 0.207 204 L C 2.368 179.103 176.870 -0.225 0.000 1.078 204 L CA 0.941 55.647 54.840 -0.223 0.000 0.749 204 L CB -0.818 41.170 42.059 -0.118 0.000 0.901 204 L HN 0.018 nan 8.230 nan 0.000 0.433 205 V N -0.443 119.316 119.914 -0.258 0.000 2.358 205 V HA -0.292 3.818 4.120 -0.018 0.000 0.246 205 V C 2.439 178.411 176.094 -0.202 0.000 1.047 205 V CA 1.829 63.948 62.300 -0.302 0.000 1.035 205 V CB -0.434 31.058 31.823 -0.552 0.000 0.658 205 V HN 0.441 nan 8.190 nan 0.000 0.452 206 Q N 0.633 120.297 119.800 -0.227 0.000 2.119 206 Q HA -0.102 4.227 4.340 -0.018 0.000 0.201 206 Q C 2.101 177.982 176.000 -0.198 0.000 0.972 206 Q CA 2.107 57.798 55.803 -0.187 0.000 0.847 206 Q CB -0.592 28.043 28.738 -0.172 0.000 0.903 206 Q HN 0.578 nan 8.270 nan 0.000 0.433 207 A N 0.088 122.723 122.820 -0.307 0.000 1.902 207 A HA -0.189 4.121 4.320 -0.018 0.000 0.217 207 A C 2.036 179.549 177.584 -0.119 0.000 1.181 207 A CA 1.373 53.237 52.037 -0.288 0.000 0.623 207 A CB -1.418 17.310 19.000 -0.453 0.000 0.818 207 A HN 0.762 nan 8.150 nan 0.000 0.443 208 W N 0.855 122.009 121.300 -0.244 0.000 2.358 208 W HA -0.137 4.512 4.660 -0.019 0.000 0.303 208 W C 1.792 178.231 176.519 -0.133 0.000 1.208 208 W CA 1.933 59.176 57.345 -0.171 0.000 1.274 208 W CB -0.154 29.206 29.460 -0.168 0.000 1.138 208 W HN 0.323 nan 8.180 nan 0.000 0.515 209 K N 0.211 120.620 120.400 0.015 0.000 2.211 209 K HA -0.128 4.182 4.320 -0.018 0.000 0.203 209 K C 2.100 178.638 176.600 -0.103 0.000 1.050 209 K CA 1.583 57.845 56.287 -0.042 0.000 0.945 209 K CB -0.298 32.186 32.500 -0.028 0.000 0.732 209 K HN 0.044 nan 8.250 nan 0.000 0.451 210 S N 0.564 116.192 115.700 -0.121 0.000 2.515 210 S HA 0.007 4.466 4.470 -0.018 0.000 0.231 210 S C 0.507 175.027 174.600 -0.133 0.000 0.987 210 S CA 0.284 58.415 58.200 -0.115 0.000 0.936 210 S CB 0.052 63.184 63.200 -0.113 0.000 0.766 210 S HN -0.035 nan 8.310 nan 0.000 0.528 211 K N 1.666 121.949 120.400 -0.195 0.000 2.110 211 K HA 0.392 4.701 4.320 -0.018 0.000 0.263 211 K C 0.576 177.064 176.600 -0.187 0.000 0.975 211 K CA -0.493 55.670 56.287 -0.207 0.000 0.895 211 K CB 1.134 33.450 32.500 -0.306 0.000 1.060 211 K HN 0.101 nan 8.250 nan 0.000 0.448 212 K N 0.707 121.025 120.400 -0.137 0.000 2.002 212 K HA -0.042 4.267 4.320 -0.018 0.000 0.209 212 K C 0.169 176.693 176.600 -0.127 0.000 1.048 212 K CA 1.286 57.508 56.287 -0.107 0.000 0.930 212 K CB 0.137 32.592 32.500 -0.074 0.000 0.714 212 K HN 0.465 nan 8.250 nan 0.000 0.438 213 T N 3.214 117.684 114.554 -0.140 0.000 3.009 213 T HA 0.227 4.566 4.350 -0.018 0.000 0.346 213 T C -2.752 171.814 174.700 -0.223 0.000 1.092 213 T CA -1.507 60.505 62.100 -0.147 0.000 1.080 213 T CB 1.926 70.751 68.868 -0.071 0.000 1.037 213 T HN -0.021 nan 8.240 nan 0.000 0.487 214 P HA 0.328 nan 4.420 nan 0.000 0.275 214 P C -0.660 176.318 177.300 -0.538 0.000 1.228 214 P CA -0.656 61.989 63.100 -0.759 0.000 0.786 214 P CB 0.809 31.434 31.700 -1.793 0.000 0.927 215 M N 2.092 121.480 119.600 -0.354 0.000 2.386 215 M HA 0.648 5.117 4.480 -0.018 0.000 0.293 215 M C -1.140 175.134 176.300 -0.043 0.000 1.120 215 M CA -0.299 54.873 55.300 -0.215 0.000 0.909 215 M CB 2.378 34.884 32.600 -0.158 0.000 1.661 215 M HN 0.562 nan 8.290 nan 0.000 0.452 216 G N 3.585 112.445 108.800 0.101 0.000 2.642 216 G HA2 0.867 4.816 3.960 -0.018 0.000 0.293 216 G HA3 0.867 4.816 3.960 -0.018 0.000 0.293 216 G C -1.922 173.059 174.900 0.135 0.000 1.341 216 G CA -0.666 44.505 45.100 0.118 0.000 0.916 216 G HN 0.822 nan 8.290 nan 0.000 0.474 217 F N -0.744 119.167 119.950 -0.064 0.000 2.678 217 F HA 0.769 5.284 4.527 -0.021 0.000 0.308 217 F C -0.253 175.525 175.800 -0.037 0.000 1.118 217 F CA -1.372 56.586 58.000 -0.069 0.000 0.959 217 F CB 1.393 40.332 39.000 -0.102 0.000 1.305 217 F HN 0.631 nan 8.300 nan 0.000 0.443 218 S N 1.014 116.793 115.700 0.131 0.000 2.565 218 S HA 0.625 5.085 4.470 -0.018 0.000 0.290 218 S C -1.557 173.236 174.600 0.322 0.000 1.150 218 S CA -0.589 57.673 58.200 0.103 0.000 1.058 218 S CB 1.642 64.880 63.200 0.063 0.000 1.032 218 S HN 0.845 nan 8.310 nan 0.000 0.510 219 Y N 1.477 121.886 120.300 0.182 0.000 2.328 219 Y HA 0.464 4.998 4.550 -0.026 0.000 0.336 219 Y C -1.016 175.006 175.900 0.205 0.000 0.960 219 Y CA -0.862 57.403 58.100 0.275 0.000 1.134 219 Y CB 1.422 40.148 38.460 0.442 0.000 1.166 219 Y HN 0.847 nan 8.280 nan 0.000 0.464 220 D N 4.535 124.768 120.400 -0.278 0.000 2.454 220 D HA 0.220 4.850 4.640 -0.018 0.000 0.225 220 D C -0.778 175.363 176.300 -0.266 0.000 1.081 220 D CA -0.144 53.761 54.000 -0.158 0.000 0.864 220 D CB 0.908 41.657 40.800 -0.086 0.000 1.040 220 D HN 0.479 nan 8.370 nan 0.000 0.517 221 T N 3.499 118.053 114.554 0.000 0.000 2.870 221 T HA 0.111 4.451 4.350 -0.018 0.000 0.300 221 T C 0.542 175.317 174.700 0.124 0.000 0.989 221 T CA -0.336 61.847 62.100 0.139 0.000 1.139 221 T CB 0.589 69.763 68.868 0.510 0.000 0.920 221 T HN 0.295 nan 8.240 nan 0.000 0.537 222 R N 2.202 122.736 120.500 0.057 0.000 2.351 222 R HA 0.182 4.511 4.340 -0.018 0.000 0.318 222 R C -0.196 176.199 176.300 0.159 0.000 1.055 222 R CA -0.226 55.908 56.100 0.057 0.000 0.968 222 R CB -0.690 29.586 30.300 -0.040 0.000 0.974 222 R HN 0.929 nan 8.270 nan 0.000 0.439 223 C N 5.298 124.730 119.300 0.221 0.000 4.067 223 C HA -0.159 4.291 4.460 -0.018 0.000 0.305 223 C C 1.298 176.500 174.990 0.354 0.000 1.305 223 C CA 0.162 59.367 59.018 0.312 0.000 2.111 223 C CB -3.012 24.988 27.740 0.433 0.000 1.339 223 C HN 1.047 nan 8.230 nan 0.000 0.668 224 F N 1.881 121.951 119.950 0.200 0.000 2.087 224 F HA -0.217 4.329 4.527 0.031 0.000 0.299 224 F C 1.960 177.874 175.800 0.190 0.000 1.100 224 F CA 2.439 60.556 58.000 0.195 0.000 1.226 224 F CB 0.032 39.133 39.000 0.169 0.000 0.983 224 F HN 0.469 nan 8.300 nan 0.000 0.479 225 D N -0.398 120.241 120.400 0.399 0.000 2.158 225 D HA -0.171 4.458 4.640 -0.018 0.000 0.197 225 D C 2.435 178.799 176.300 0.106 0.000 0.995 225 D CA 1.655 55.815 54.000 0.267 0.000 0.846 225 D CB -0.546 40.413 40.800 0.265 0.000 0.941 225 D HN 0.255 nan 8.370 nan 0.000 0.456 226 S N -0.456 115.321 115.700 0.129 0.000 2.453 226 S HA -0.103 4.356 4.470 -0.018 0.000 0.231 226 S C 2.049 176.621 174.600 -0.047 0.000 1.005 226 S CA 1.369 59.545 58.200 -0.041 0.000 0.949 226 S CB -0.227 62.877 63.200 -0.160 0.000 0.774 226 S HN 0.537 nan 8.310 nan 0.000 0.510 227 T N -0.370 114.229 114.554 0.075 0.000 3.055 227 T HA 0.106 4.445 4.350 -0.018 0.000 0.265 227 T C 0.626 175.253 174.700 -0.121 0.000 1.111 227 T CA 0.099 62.224 62.100 0.043 0.000 1.118 227 T CB -0.417 68.415 68.868 -0.060 0.000 0.909 227 T HN 0.040 nan 8.240 nan 0.000 0.501 228 V N 3.977 123.784 119.914 -0.179 0.000 2.479 228 V HA 0.322 4.432 4.120 -0.018 0.000 0.281 228 V C 1.122 177.164 176.094 -0.086 0.000 1.031 228 V CA -0.300 61.917 62.300 -0.138 0.000 1.038 228 V CB 0.188 31.971 31.823 -0.066 0.000 0.981 228 V HN 0.715 nan 8.190 nan 0.000 0.478 229 T N 1.033 115.547 114.554 -0.066 0.000 2.881 229 T HA 0.355 4.695 4.350 -0.018 0.000 0.278 229 T C 0.973 175.648 174.700 -0.042 0.000 0.982 229 T CA -0.620 61.445 62.100 -0.059 0.000 0.989 229 T CB 1.373 70.210 68.868 -0.052 0.000 1.058 229 T HN 0.637 nan 8.240 nan 0.000 0.529 230 E N 0.606 120.781 120.200 -0.041 0.000 2.085 230 E HA -0.171 4.168 4.350 -0.018 0.000 0.194 230 E C 2.423 179.016 176.600 -0.011 0.000 0.994 230 E CA 1.638 58.025 56.400 -0.021 0.000 0.801 230 E CB -0.229 29.459 29.700 -0.022 0.000 0.743 230 E HN 0.824 nan 8.360 nan 0.000 0.453 231 S N 1.148 116.836 115.700 -0.020 0.000 2.399 231 S HA -0.186 4.273 4.470 -0.018 0.000 0.231 231 S C 1.499 176.096 174.600 -0.006 0.000 1.022 231 S CA 1.257 59.449 58.200 -0.014 0.000 0.983 231 S CB -0.175 63.011 63.200 -0.024 0.000 0.803 231 S HN 0.101 nan 8.310 nan 0.000 0.480 232 D N 1.912 122.305 120.400 -0.012 0.000 2.117 232 D HA 0.014 4.643 4.640 -0.018 0.000 0.197 232 D C 1.884 178.187 176.300 0.005 0.000 0.987 232 D CA 1.166 55.171 54.000 0.008 0.000 0.829 232 D CB -0.354 40.448 40.800 0.003 0.000 0.961 232 D HN 0.475 nan 8.370 nan 0.000 0.460 233 I N 0.549 121.123 120.570 0.007 0.000 2.353 233 I HA -0.155 4.004 4.170 -0.018 0.000 0.248 233 I C 2.401 178.520 176.117 0.003 0.000 1.119 233 I CA 0.726 62.038 61.300 0.018 0.000 1.417 233 I CB -0.039 37.993 38.000 0.055 0.000 1.078 233 I HN -0.114 nan 8.210 nan 0.000 0.421 234 R N -0.033 120.469 120.500 0.004 0.000 2.115 234 R HA -0.078 4.251 4.340 -0.018 0.000 0.230 234 R C 2.239 178.518 176.300 -0.035 0.000 1.111 234 R CA 1.547 57.645 56.100 -0.004 0.000 0.976 234 R CB -0.548 29.755 30.300 0.005 0.000 0.870 234 R HN 0.302 nan 8.270 nan 0.000 0.445 235 T N 1.117 115.653 114.554 -0.030 0.000 2.777 235 T HA -0.118 4.222 4.350 -0.018 0.000 0.266 235 T C 1.477 176.092 174.700 -0.142 0.000 1.040 235 T CA 1.272 63.348 62.100 -0.040 0.000 1.141 235 T CB -0.053 68.831 68.868 0.027 0.000 0.868 235 T HN 0.360 nan 8.240 nan 0.000 0.444 236 E N 0.786 120.865 120.200 -0.201 0.000 2.085 236 E HA -0.175 4.164 4.350 -0.018 0.000 0.194 236 E C 2.354 178.426 176.600 -0.881 0.000 0.994 236 E CA 0.925 57.037 56.400 -0.480 0.000 0.801 236 E CB -0.080 29.397 29.700 -0.371 0.000 0.743 236 E HN 0.381 nan 8.360 nan 0.000 0.453 237 E N 0.739 120.657 120.200 -0.470 0.000 2.077 237 E HA -0.208 4.132 4.350 -0.018 0.000 0.193 237 E C 2.031 178.535 176.600 -0.160 0.000 0.989 237 E CA 1.181 57.430 56.400 -0.251 0.000 0.800 237 E CB -0.054 29.646 29.700 -0.001 0.000 0.746 237 E HN 0.226 nan 8.360 nan 0.000 0.452 238 A N 1.016 123.756 122.820 -0.132 0.000 1.933 238 A HA -0.136 4.173 4.320 -0.018 0.000 0.218 238 A C 2.321 179.866 177.584 -0.064 0.000 1.175 238 A CA 1.250 53.251 52.037 -0.061 0.000 0.628 238 A CB -0.575 18.403 19.000 -0.038 0.000 0.814 238 A HN 0.290 nan 8.150 nan 0.000 0.444 239 I N -1.537 118.948 120.570 -0.142 0.000 2.179 239 I HA -0.263 3.897 4.170 -0.018 0.000 0.242 239 I C 2.315 178.447 176.117 0.024 0.000 1.088 239 I CA 1.219 62.466 61.300 -0.089 0.000 1.357 239 I CB -0.525 37.395 38.000 -0.133 0.000 1.051 239 I HN 0.354 nan 8.210 nan 0.000 0.409 240 Y N 1.111 121.418 120.300 0.012 0.000 2.165 240 Y HA -0.243 4.297 4.550 -0.016 0.000 0.286 240 Y C 2.656 178.567 175.900 0.018 0.000 1.155 240 Y CA 0.752 58.861 58.100 0.015 0.000 1.164 240 Y CB -1.133 37.349 38.460 0.036 0.000 0.978 240 Y HN 0.273 nan 8.280 nan 0.000 0.513 241 Q N -1.292 118.606 119.800 0.164 0.000 2.437 241 Q HA -0.109 4.221 4.340 -0.018 0.000 0.210 241 Q C 2.293 178.333 176.000 0.065 0.000 0.972 241 Q CA 0.879 56.742 55.803 0.100 0.000 0.903 241 Q CB -0.753 28.026 28.738 0.068 0.000 0.967 241 Q HN 0.518 nan 8.270 nan 0.000 0.486 242 C N 0.176 119.510 119.300 0.057 0.000 2.448 242 C HA -0.023 4.426 4.460 -0.018 0.000 0.280 242 C C 1.577 176.589 174.990 0.037 0.000 1.398 242 C CA -0.666 58.374 59.018 0.037 0.000 1.774 242 C CB -0.689 27.066 27.740 0.024 0.000 1.888 242 C HN 0.408 nan 8.230 nan 0.000 0.519 243 C N 1.579 120.910 119.300 0.051 0.000 2.656 243 C HA 0.197 4.646 4.460 -0.018 0.000 0.391 243 C C 0.488 175.499 174.990 0.035 0.000 1.300 243 C CA -0.338 58.703 59.018 0.039 0.000 2.302 243 C CB -0.267 27.499 27.740 0.044 0.000 2.655 243 C HN 0.527 nan 8.230 nan 0.000 0.656 244 D N 1.305 121.720 120.400 0.025 0.000 2.338 244 D HA 0.441 5.071 4.640 -0.018 0.000 0.255 244 D C -0.611 175.707 176.300 0.030 0.000 1.237 244 D CA 0.418 54.433 54.000 0.025 0.000 0.883 244 D CB 0.027 40.838 40.800 0.018 0.000 1.087 244 D HN 0.377 nan 8.370 nan 0.000 0.485 245 L N 2.500 123.746 121.223 0.038 0.000 2.333 245 L HA 0.391 4.720 4.340 -0.018 0.000 0.263 245 L C 0.384 177.283 176.870 0.048 0.000 1.014 245 L CA -1.262 53.606 54.840 0.047 0.000 0.820 245 L CB 1.794 43.889 42.059 0.060 0.000 1.352 245 L HN 0.370 nan 8.230 nan 0.000 0.421 246 D N 1.408 121.843 120.400 0.057 0.000 2.414 246 D HA 0.067 4.696 4.640 -0.018 0.000 0.242 246 D C -1.855 174.486 176.300 0.069 0.000 1.129 246 D CA -1.228 52.809 54.000 0.061 0.000 0.885 246 D CB 2.073 42.916 40.800 0.072 0.000 1.198 246 D HN 0.212 nan 8.370 nan 0.000 0.437 247 P HA -0.161 nan 4.420 nan 0.000 0.216 247 P C 1.206 178.542 177.300 0.061 0.000 1.153 247 P CA 1.375 64.505 63.100 0.050 0.000 0.858 247 P CB 0.206 31.930 31.700 0.040 0.000 0.789 248 Q N -1.089 118.770 119.800 0.097 0.000 2.167 248 Q HA -0.104 4.226 4.340 -0.018 0.000 0.202 248 Q C 2.190 178.278 176.000 0.146 0.000 0.970 248 Q CA 1.503 57.386 55.803 0.132 0.000 0.855 248 Q CB -0.601 28.294 28.738 0.262 0.000 0.911 248 Q HN 0.188 nan 8.270 nan 0.000 0.438 249 A N 1.502 124.433 122.820 0.184 0.000 1.902 249 A HA -0.209 4.100 4.320 -0.018 0.000 0.217 249 A C 2.034 179.674 177.584 0.093 0.000 1.181 249 A CA 1.237 53.383 52.037 0.182 0.000 0.623 249 A CB -0.411 18.685 19.000 0.160 0.000 0.818 249 A HN 0.238 nan 8.150 nan 0.000 0.443 250 R N -0.638 119.903 120.500 0.068 0.000 2.091 250 R HA -0.106 4.223 4.340 -0.018 0.000 0.238 250 R C 2.022 178.330 176.300 0.013 0.000 1.136 250 R CA 1.541 57.671 56.100 0.049 0.000 0.959 250 R CB -0.661 29.664 30.300 0.041 0.000 0.856 250 R HN 0.417 nan 8.270 nan 0.000 0.437 251 V N 1.042 120.943 119.914 -0.022 0.000 2.307 251 V HA -0.215 3.894 4.120 -0.018 0.000 0.245 251 V C 2.506 178.518 176.094 -0.137 0.000 1.045 251 V CA 1.932 64.186 62.300 -0.077 0.000 1.024 251 V CB -0.762 31.000 31.823 -0.101 0.000 0.651 251 V HN 0.397 nan 8.190 nan 0.000 0.449 252 A N -0.078 122.618 122.820 -0.205 0.000 1.908 252 A HA -0.188 4.121 4.320 -0.018 0.000 0.218 252 A C 2.187 179.699 177.584 -0.120 0.000 1.181 252 A CA 2.001 53.852 52.037 -0.311 0.000 0.627 252 A CB -0.579 18.117 19.000 -0.507 0.000 0.818 252 A HN 0.514 nan 8.150 nan 0.000 0.445 253 I N -0.780 119.788 120.570 -0.003 0.000 2.252 253 I HA -0.226 3.933 4.170 -0.018 0.000 0.245 253 I C 2.495 178.660 176.117 0.080 0.000 1.102 253 I CA 1.754 63.109 61.300 0.092 0.000 1.385 253 I CB -0.136 37.957 38.000 0.156 0.000 1.064 253 I HN 0.275 nan 8.210 nan 0.000 0.414 254 K N 1.140 121.559 120.400 0.032 0.000 2.057 254 K HA -0.117 4.192 4.320 -0.018 0.000 0.207 254 K C 2.119 178.699 176.600 -0.035 0.000 1.049 254 K CA 1.892 58.188 56.287 0.014 0.000 0.931 254 K CB -0.345 32.153 32.500 -0.003 0.000 0.714 254 K HN 0.102 nan 8.250 nan 0.000 0.440 255 S N 0.693 116.342 115.700 -0.086 0.000 2.356 255 S HA -0.079 4.380 4.470 -0.018 0.000 0.223 255 S C 1.834 176.338 174.600 -0.159 0.000 1.032 255 S CA 1.447 59.572 58.200 -0.124 0.000 1.005 255 S CB -0.374 62.723 63.200 -0.171 0.000 0.867 255 S HN 0.262 nan 8.310 nan 0.000 0.449 256 L N 0.988 122.091 121.223 -0.200 0.000 2.083 256 L HA -0.145 4.184 4.340 -0.018 0.000 0.209 256 L C 2.696 179.261 176.870 -0.508 0.000 1.083 256 L CA 1.187 55.789 54.840 -0.397 0.000 0.752 256 L CB -1.095 40.713 42.059 -0.418 0.000 0.899 256 L HN 0.319 nan 8.230 nan 0.000 0.433 257 T N -0.989 113.464 114.554 -0.168 0.000 2.674 257 T HA -0.157 4.182 4.350 -0.018 0.000 0.265 257 T C 1.785 176.477 174.700 -0.013 0.000 1.039 257 T CA 1.231 63.353 62.100 0.036 0.000 1.150 257 T CB -0.084 68.879 68.868 0.160 0.000 0.864 257 T HN 0.268 nan 8.240 nan 0.000 0.427 258 E N 0.785 120.963 120.200 -0.037 0.000 2.216 258 E HA 0.045 4.385 4.350 -0.018 0.000 0.192 258 E C 2.257 178.832 176.600 -0.042 0.000 0.988 258 E CA 0.692 57.077 56.400 -0.025 0.000 0.834 258 E CB -0.040 29.645 29.700 -0.023 0.000 0.772 258 E HN 0.441 nan 8.360 nan 0.000 0.479 259 R N -0.640 119.806 120.500 -0.090 0.000 2.265 259 R HA 0.138 4.467 4.340 -0.018 0.000 0.194 259 R C 1.626 177.862 176.300 -0.106 0.000 0.931 259 R CA 0.207 56.256 56.100 -0.086 0.000 1.032 259 R CB 0.417 30.659 30.300 -0.098 0.000 0.980 259 R HN 0.017 nan 8.270 nan 0.000 0.497 260 L N -2.338 118.784 121.223 -0.168 0.000 2.678 260 L HA 0.190 4.520 4.340 -0.018 0.000 0.187 260 L C 1.116 177.968 176.870 -0.029 0.000 1.073 260 L CA 0.744 55.486 54.840 -0.163 0.000 0.883 260 L CB -0.213 41.666 42.059 -0.300 0.000 1.501 260 L HN -0.134 nan 8.230 nan 0.000 0.488 261 Y N -0.517 119.801 120.300 0.030 0.000 2.242 261 Y HA -0.002 4.535 4.550 -0.023 0.000 0.291 261 Y C 2.677 178.586 175.900 0.014 0.000 1.137 261 Y CA 1.361 59.486 58.100 0.042 0.000 1.181 261 Y CB -1.048 37.461 38.460 0.081 0.000 0.989 261 Y HN 0.082 nan 8.280 nan 0.000 0.527 262 V N -0.805 119.194 119.914 0.143 0.000 3.041 262 V HA 0.281 4.390 4.120 -0.018 0.000 0.260 262 V C 0.871 176.982 176.094 0.028 0.000 1.105 262 V CA 1.450 63.794 62.300 0.073 0.000 1.125 262 V CB -0.482 31.373 31.823 0.053 0.000 0.730 262 V HN 0.523 nan 8.190 nan 0.000 0.479 263 G N -2.372 106.433 108.800 0.008 0.000 2.337 263 G HA2 0.541 4.490 3.960 -0.018 0.000 0.298 263 G HA3 0.541 4.490 3.960 -0.018 0.000 0.298 263 G C -0.451 174.352 174.900 -0.162 0.000 1.335 263 G CA -0.041 45.026 45.100 -0.054 0.000 0.875 263 G HN 1.158 nan 8.290 nan 0.000 0.579 264 G N -0.916 107.578 108.800 -0.511 0.000 2.321 264 G HA2 0.713 4.662 3.960 -0.018 0.000 0.298 264 G HA3 0.713 4.662 3.960 -0.018 0.000 0.298 264 G C -3.483 170.646 174.900 -1.285 0.000 1.385 264 G CA 0.109 44.721 45.100 -0.814 0.000 0.856 264 G HN 0.806 nan 8.290 nan 0.000 0.584 265 P HA 0.475 nan 4.420 nan 0.000 0.275 265 P C -0.575 176.575 177.300 -0.250 0.000 1.228 265 P CA -0.164 62.658 63.100 -0.463 0.000 0.786 265 P CB 1.144 32.772 31.700 -0.119 0.000 0.927 266 L N 2.366 123.512 121.223 -0.129 0.000 2.313 266 L HA 0.461 4.791 4.340 -0.018 0.000 0.283 266 L C 0.442 177.305 176.870 -0.012 0.000 1.013 266 L CA -0.213 54.595 54.840 -0.053 0.000 0.816 266 L CB 1.633 43.712 42.059 0.033 0.000 1.236 266 L HN 0.263 nan 8.230 nan 0.000 0.419 267 T N 1.373 115.899 114.554 -0.046 0.000 2.829 267 T HA 0.344 4.683 4.350 -0.018 0.000 0.280 267 T C -0.170 174.504 174.700 -0.044 0.000 0.999 267 T CA -0.842 61.237 62.100 -0.035 0.000 0.983 267 T CB 1.476 70.311 68.868 -0.056 0.000 0.968 267 T HN 0.642 nan 8.240 nan 0.000 0.446 268 N N 0.670 119.361 118.700 -0.014 0.000 2.364 268 N HA 0.111 4.840 4.740 -0.018 0.000 0.264 268 N C 1.405 176.900 175.510 -0.025 0.000 1.263 268 N CA -0.336 52.706 53.050 -0.014 0.000 0.959 268 N CB 0.141 38.631 38.487 0.004 0.000 1.204 268 N HN 0.463 nan 8.380 nan 0.000 0.550 269 S N -0.962 114.733 115.700 -0.009 0.000 2.500 269 S HA -0.083 4.376 4.470 -0.018 0.000 0.239 269 S C 1.163 175.757 174.600 -0.010 0.000 0.989 269 S CA 0.488 58.685 58.200 -0.003 0.000 0.951 269 S CB -0.388 62.825 63.200 0.020 0.000 0.759 269 S HN 0.623 nan 8.310 nan 0.000 0.523 270 R N 0.363 120.857 120.500 -0.010 0.000 2.334 270 R HA 0.307 4.637 4.340 -0.018 0.000 0.216 270 R C 1.433 177.723 176.300 -0.016 0.000 0.905 270 R CA 0.385 56.479 56.100 -0.010 0.000 1.064 270 R CB 0.087 30.385 30.300 -0.003 0.000 1.046 270 R HN 0.554 nan 8.270 nan 0.000 0.508 271 G N 1.479 110.265 108.800 -0.022 0.000 2.157 271 G HA2 -0.283 3.667 3.960 -0.018 0.000 0.248 271 G HA3 -0.283 3.667 3.960 -0.018 0.000 0.248 271 G C -0.257 174.636 174.900 -0.012 0.000 0.979 271 G CA -0.173 44.911 45.100 -0.026 0.000 0.650 271 G HN 0.376 nan 8.290 nan 0.000 0.529 272 E N 0.251 120.450 120.200 -0.002 0.000 2.301 272 E HA 0.389 4.728 4.350 -0.018 0.000 0.275 272 E C 0.170 176.783 176.600 0.023 0.000 1.030 272 E CA -0.746 55.661 56.400 0.012 0.000 0.852 272 E CB 0.693 30.403 29.700 0.016 0.000 1.060 272 E HN 0.206 nan 8.360 nan 0.000 0.401 273 N N 1.959 120.680 118.700 0.035 0.000 2.420 273 N HA -0.002 4.727 4.740 -0.018 0.000 0.262 273 N C -0.368 175.193 175.510 0.085 0.000 1.144 273 N CA -0.036 53.045 53.050 0.052 0.000 0.952 273 N CB 0.441 38.962 38.487 0.055 0.000 1.081 273 N HN 0.422 nan 8.380 nan 0.000 0.480 274 C N 2.173 121.541 119.300 0.112 0.000 2.590 274 C HA 0.569 5.018 4.460 -0.018 0.000 0.272 274 C C 1.255 176.425 174.990 0.300 0.000 1.338 274 C CA 0.679 59.817 59.018 0.200 0.000 1.746 274 C CB -1.273 26.601 27.740 0.223 0.000 2.020 274 C HN 0.913 nan 8.230 nan 0.000 0.531 275 G N -1.601 107.308 108.800 0.181 0.000 2.373 275 G HA2 0.293 4.242 3.960 -0.018 0.000 0.250 275 G HA3 0.293 4.242 3.960 -0.018 0.000 0.250 275 G C -2.111 172.829 174.900 0.067 0.000 1.304 275 G CA -0.403 44.764 45.100 0.110 0.000 0.948 275 G HN 0.059 nan 8.290 nan 0.000 0.474 276 Y N 0.445 120.637 120.300 -0.180 0.000 2.479 276 Y HA 0.727 5.259 4.550 -0.031 0.000 0.338 276 Y C -0.081 175.690 175.900 -0.216 0.000 1.055 276 Y CA -0.854 57.158 58.100 -0.145 0.000 1.023 276 Y CB 1.986 40.373 38.460 -0.122 0.000 1.287 276 Y HN 0.727 nan 8.280 nan 0.000 0.447 277 R N 4.795 125.147 120.500 -0.247 0.000 2.460 277 R HA 0.564 4.893 4.340 -0.018 0.000 0.303 277 R C -0.761 175.406 176.300 -0.222 0.000 0.968 277 R CA -0.628 55.271 56.100 -0.335 0.000 0.889 277 R CB 0.923 31.064 30.300 -0.265 0.000 1.123 277 R HN 0.757 nan 8.270 nan 0.000 0.455 278 R N 3.636 123.938 120.500 -0.330 0.000 2.698 278 R HA 0.210 4.540 4.340 -0.018 0.000 0.422 278 R C -0.644 175.511 176.300 -0.242 0.000 1.073 278 R CA -0.143 55.846 56.100 -0.185 0.000 1.054 278 R CB 0.162 30.381 30.300 -0.134 0.000 1.373 278 R HN 0.824 nan 8.270 nan 0.000 0.593 279 C N -2.009 117.112 119.300 -0.297 0.000 3.292 279 C HA 0.627 5.077 4.460 -0.018 0.000 0.369 279 C C -0.096 174.825 174.990 -0.115 0.000 1.664 279 C CA -1.420 57.464 59.018 -0.224 0.000 1.204 279 C CB 1.341 28.885 27.740 -0.326 0.000 1.978 279 C HN 0.403 nan 8.230 nan 0.000 0.435 280 R N 1.316 121.797 120.500 -0.033 0.000 2.522 280 R HA 0.487 4.817 4.340 -0.018 0.000 0.284 280 R C 0.125 176.475 176.300 0.083 0.000 1.032 280 R CA 0.986 57.119 56.100 0.055 0.000 1.049 280 R CB -0.051 30.320 30.300 0.118 0.000 0.956 280 R HN 1.279 nan 8.270 nan 0.000 0.422 281 A N 3.621 126.506 122.820 0.109 0.000 2.409 281 A HA 0.214 4.524 4.320 -0.018 0.000 0.262 281 A C 0.863 178.544 177.584 0.162 0.000 1.113 281 A CA 0.085 52.209 52.037 0.146 0.000 0.790 281 A CB 0.394 19.491 19.000 0.162 0.000 1.046 281 A HN 1.004 nan 8.150 nan 0.000 0.496 282 S N 1.820 117.631 115.700 0.184 0.000 2.562 282 S HA 0.164 4.624 4.470 -0.018 0.000 0.221 282 S C 0.967 175.666 174.600 0.165 0.000 0.975 282 S CA 0.528 58.833 58.200 0.175 0.000 0.918 282 S CB 0.168 63.479 63.200 0.186 0.000 0.772 282 S HN 1.295 nan 8.310 nan 0.000 0.531 283 G N 1.731 110.649 108.800 0.196 0.000 4.828 283 G HA2 0.527 4.476 3.960 -0.018 0.000 0.294 283 G HA3 0.527 4.476 3.960 -0.018 0.000 0.294 283 G C -0.246 174.780 174.900 0.209 0.000 1.288 283 G CA -0.156 45.066 45.100 0.203 0.000 0.987 283 G HN 0.550 nan 8.290 nan 0.000 0.587 284 V N -2.342 117.675 119.914 0.171 0.000 3.113 284 V HA 0.610 4.719 4.120 -0.018 0.000 0.316 284 V C 1.302 177.465 176.094 0.116 0.000 1.125 284 V CA -0.952 61.463 62.300 0.191 0.000 1.026 284 V CB 1.710 33.706 31.823 0.289 0.000 1.080 284 V HN 0.076 nan 8.190 nan 0.000 0.444 285 L N 2.035 123.339 121.223 0.134 0.000 2.131 285 L HA -0.012 4.317 4.340 -0.018 0.000 0.210 285 L C 2.247 179.130 176.870 0.021 0.000 1.092 285 L CA 2.971 57.875 54.840 0.107 0.000 0.759 285 L CB -0.642 41.509 42.059 0.153 0.000 0.903 285 L HN 1.090 nan 8.230 nan 0.000 0.435 286 T N -6.027 108.460 114.554 -0.113 0.000 3.129 286 T HA 0.014 4.353 4.350 -0.018 0.000 0.251 286 T C 1.554 176.195 174.700 -0.098 0.000 1.117 286 T CA 0.675 62.662 62.100 -0.188 0.000 1.034 286 T CB -0.658 67.936 68.868 -0.456 0.000 0.968 286 T HN 0.248 nan 8.240 nan 0.000 0.526 287 T N 1.958 116.490 114.554 -0.038 0.000 2.652 287 T HA -0.158 4.181 4.350 -0.018 0.000 0.267 287 T C 2.201 176.927 174.700 0.044 0.000 1.039 287 T CA 1.807 63.923 62.100 0.027 0.000 1.153 287 T CB -0.648 68.260 68.868 0.067 0.000 0.863 287 T HN 0.534 nan 8.240 nan 0.000 0.428 288 S N -0.282 115.425 115.700 0.011 0.000 2.355 288 S HA -0.144 4.316 4.470 -0.018 0.000 0.222 288 S C 2.456 177.089 174.600 0.054 0.000 1.031 288 S CA 1.374 59.580 58.200 0.011 0.000 0.993 288 S CB -0.930 62.193 63.200 -0.129 0.000 0.859 288 S HN 0.676 nan 8.310 nan 0.000 0.453 289 C N 1.326 120.629 119.300 0.004 0.000 2.432 289 C HA 0.088 4.537 4.460 -0.018 0.000 0.277 289 C C 2.833 177.871 174.990 0.081 0.000 1.249 289 C CA 1.173 60.200 59.018 0.015 0.000 1.725 289 C CB -1.803 25.909 27.740 -0.046 0.000 2.028 289 C HN 0.699 nan 8.230 nan 0.000 0.477 290 G N 0.537 109.395 108.800 0.097 0.000 2.446 290 G HA2 -0.237 3.713 3.960 -0.018 0.000 0.217 290 G HA3 -0.237 3.713 3.960 -0.018 0.000 0.217 290 G C 1.526 176.522 174.900 0.161 0.000 1.168 290 G CA 1.168 46.343 45.100 0.125 0.000 0.771 290 G HN 0.599 nan 8.290 nan 0.000 0.551 291 N N 0.296 119.095 118.700 0.166 0.000 2.120 291 N HA -0.070 4.659 4.740 -0.018 0.000 0.188 291 N C 2.422 177.992 175.510 0.100 0.000 1.024 291 N CA 1.564 54.732 53.050 0.197 0.000 0.852 291 N CB -0.731 37.795 38.487 0.065 0.000 1.003 291 N HN 0.242 nan 8.380 nan 0.000 0.424 292 T N 1.756 116.371 114.554 0.102 0.000 2.708 292 T HA -0.019 4.321 4.350 -0.018 0.000 0.266 292 T C 2.124 176.908 174.700 0.140 0.000 1.037 292 T CA 0.717 62.887 62.100 0.116 0.000 1.146 292 T CB -0.287 68.702 68.868 0.201 0.000 0.865 292 T HN 0.127 nan 8.240 nan 0.000 0.435 293 L N 0.574 121.868 121.223 0.118 0.000 2.017 293 L HA -0.123 4.207 4.340 -0.018 0.000 0.208 293 L C 2.952 179.936 176.870 0.189 0.000 1.073 293 L CA 1.311 56.225 54.840 0.123 0.000 0.745 293 L CB -0.998 41.103 42.059 0.071 0.000 0.894 293 L HN 0.285 nan 8.230 nan 0.000 0.432 294 T N -1.403 113.275 114.554 0.207 0.000 2.777 294 T HA -0.221 4.118 4.350 -0.018 0.000 0.266 294 T C 2.014 176.907 174.700 0.320 0.000 1.040 294 T CA 1.358 63.604 62.100 0.243 0.000 1.141 294 T CB -0.460 68.569 68.868 0.269 0.000 0.868 294 T HN 0.451 nan 8.240 nan 0.000 0.444 295 C N 0.787 120.328 119.300 0.403 0.000 2.413 295 C HA -0.120 4.329 4.460 -0.018 0.000 0.276 295 C C 2.395 177.536 174.990 0.251 0.000 1.236 295 C CA 0.667 59.902 59.018 0.361 0.000 1.735 295 C CB -1.403 26.417 27.740 0.133 0.000 2.031 295 C HN 0.650 nan 8.230 nan 0.000 0.474 296 Y N 1.370 121.730 120.300 0.099 0.000 2.145 296 Y HA -0.108 4.430 4.550 -0.019 0.000 0.286 296 Y C 2.067 177.984 175.900 0.027 0.000 1.145 296 Y CA 2.150 60.285 58.100 0.058 0.000 1.148 296 Y CB -0.509 37.967 38.460 0.028 0.000 0.981 296 Y HN 0.363 nan 8.280 nan 0.000 0.507 297 I N 0.355 120.911 120.570 -0.023 0.000 2.127 297 I HA -0.358 3.802 4.170 -0.018 0.000 0.241 297 I C 2.386 178.358 176.117 -0.243 0.000 1.075 297 I CA 1.901 63.062 61.300 -0.231 0.000 1.334 297 I CB -0.439 37.439 38.000 -0.202 0.000 1.040 297 I HN 0.175 nan 8.210 nan 0.000 0.405 298 K N 0.775 121.136 120.400 -0.066 0.000 2.057 298 K HA -0.129 4.180 4.320 -0.018 0.000 0.207 298 K C 2.266 178.884 176.600 0.031 0.000 1.049 298 K CA 1.529 57.810 56.287 -0.010 0.000 0.931 298 K CB -0.293 32.299 32.500 0.154 0.000 0.714 298 K HN 0.322 nan 8.250 nan 0.000 0.440 299 A N 1.581 124.416 122.820 0.025 0.000 1.898 299 A HA -0.170 4.139 4.320 -0.018 0.000 0.216 299 A C 2.127 179.734 177.584 0.039 0.000 1.181 299 A CA 1.406 53.492 52.037 0.081 0.000 0.620 299 A CB -0.423 18.694 19.000 0.195 0.000 0.819 299 A HN 0.222 nan 8.150 nan 0.000 0.442 300 R N -0.403 119.994 120.500 -0.172 0.000 2.075 300 R HA -0.055 4.274 4.340 -0.018 0.000 0.232 300 R C 2.272 178.494 176.300 -0.130 0.000 1.126 300 R CA 1.387 57.351 56.100 -0.227 0.000 0.963 300 R CB -0.388 29.573 30.300 -0.565 0.000 0.858 300 R HN 0.421 nan 8.270 nan 0.000 0.435 301 A N 0.668 123.415 122.820 -0.122 0.000 1.902 301 A HA -0.085 4.224 4.320 -0.018 0.000 0.217 301 A C 2.329 179.944 177.584 0.052 0.000 1.181 301 A CA 1.632 53.660 52.037 -0.015 0.000 0.623 301 A CB -0.747 18.257 19.000 0.007 0.000 0.818 301 A HN 0.531 nan 8.150 nan 0.000 0.443 302 A N -1.180 121.679 122.820 0.065 0.000 1.969 302 A HA -0.125 4.184 4.320 -0.018 0.000 0.218 302 A C 2.238 179.826 177.584 0.008 0.000 1.169 302 A CA 1.517 53.462 52.037 -0.153 0.000 0.635 302 A CB -1.205 17.354 19.000 -0.735 0.000 0.810 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 C N -0.775 118.643 119.300 0.196 0.000 2.413 303 C HA -0.098 4.351 4.460 -0.018 0.000 0.277 303 C C 2.892 177.907 174.990 0.041 0.000 1.265 303 C CA 1.154 60.322 59.018 0.249 0.000 1.752 303 C CB -1.288 26.557 27.740 0.175 0.000 1.998 303 C HN 0.607 nan 8.230 nan 0.000 0.489 304 R N 0.984 121.409 120.500 -0.126 0.000 2.062 304 R HA -0.044 4.286 4.340 -0.018 0.000 0.229 304 R C 2.455 178.557 176.300 -0.330 0.000 1.128 304 R CA 1.479 57.376 56.100 -0.338 0.000 0.960 304 R CB -0.567 29.304 30.300 -0.715 0.000 0.855 304 R HN 0.508 nan 8.270 nan 0.000 0.432 305 A N 1.473 124.141 122.820 -0.252 0.000 1.940 305 A HA -0.125 4.185 4.320 -0.018 0.000 0.219 305 A C 2.278 179.871 177.584 0.014 0.000 1.176 305 A CA 1.796 53.831 52.037 -0.005 0.000 0.631 305 A CB -0.531 18.489 19.000 0.032 0.000 0.814 305 A HN 0.402 nan 8.150 nan 0.000 0.446 306 A N -1.834 121.005 122.820 0.031 0.000 2.167 306 A HA 0.390 4.700 4.320 -0.018 0.000 0.214 306 A C 1.856 179.472 177.584 0.053 0.000 1.151 306 A CA 1.250 53.331 52.037 0.075 0.000 0.735 306 A CB -0.990 18.126 19.000 0.193 0.000 0.802 306 A HN 1.946 nan 8.150 nan 0.000 0.467 307 G N -0.839 107.980 108.800 0.031 0.000 2.176 307 G HA2 -0.226 3.724 3.960 -0.018 0.000 0.252 307 G HA3 -0.226 3.724 3.960 -0.018 0.000 0.252 307 G C 0.056 174.974 174.900 0.030 0.000 1.024 307 G CA 0.320 45.435 45.100 0.025 0.000 0.755 307 G HN 0.459 nan 8.290 nan 0.000 0.507 308 L N 0.170 121.420 121.223 0.046 0.000 2.416 308 L HA 0.287 4.616 4.340 -0.018 0.000 0.272 308 L C 0.567 177.453 176.870 0.026 0.000 1.161 308 L CA -0.217 54.653 54.840 0.049 0.000 0.845 308 L CB 0.678 42.790 42.059 0.089 0.000 1.119 308 L HN 0.154 nan 8.230 nan 0.000 0.464 309 Q N 2.513 122.322 119.800 0.016 0.000 2.290 309 Q HA 0.132 4.461 4.340 -0.018 0.000 0.259 309 Q C -0.362 175.632 176.000 -0.010 0.000 0.941 309 Q CA -0.519 55.285 55.803 0.002 0.000 0.912 309 Q CB 1.399 30.136 28.738 -0.003 0.000 1.244 309 Q HN 0.519 nan 8.270 nan 0.000 0.441 310 D N 0.903 121.296 120.400 -0.010 0.000 2.737 310 D HA -0.175 4.455 4.640 -0.018 0.000 0.238 310 D C -1.088 175.197 176.300 -0.024 0.000 1.157 310 D CA 0.233 54.222 54.000 -0.019 0.000 0.694 310 D CB -0.926 39.853 40.800 -0.035 0.000 1.021 310 D HN 0.549 nan 8.370 nan 0.000 0.420 311 C N 0.937 120.232 119.300 -0.008 0.000 2.637 311 C HA 0.492 4.941 4.460 -0.018 0.000 0.418 311 C C 0.966 175.956 174.990 0.001 0.000 1.319 311 C CA -0.115 58.898 59.018 -0.009 0.000 1.949 311 C CB 0.623 28.369 27.740 0.011 0.000 2.639 311 C HN 0.456 nan 8.230 nan 0.000 0.594 312 T N 5.873 120.417 114.554 -0.017 0.000 2.786 312 T HA 0.505 4.844 4.350 -0.018 0.000 0.283 312 T C -0.287 174.445 174.700 0.054 0.000 0.992 312 T CA -0.202 61.913 62.100 0.026 0.000 0.954 312 T CB 0.771 69.599 68.868 -0.066 0.000 0.934 312 T HN 0.533 nan 8.240 nan 0.000 0.440 313 M N 3.154 122.842 119.600 0.146 0.000 2.578 313 M HA 0.626 5.096 4.480 -0.018 0.000 0.321 313 M C -1.246 175.182 176.300 0.215 0.000 1.182 313 M CA -1.146 54.229 55.300 0.126 0.000 0.965 313 M CB 2.031 34.707 32.600 0.126 0.000 1.694 313 M HN 0.303 nan 8.290 nan 0.000 0.461 314 L N 2.580 123.881 121.223 0.130 0.000 2.372 314 L HA 0.642 4.972 4.340 -0.018 0.000 0.274 314 L C -1.447 175.410 176.870 -0.021 0.000 0.988 314 L CA -0.473 54.408 54.840 0.068 0.000 0.833 314 L CB 1.835 43.958 42.059 0.106 0.000 1.236 314 L HN 0.484 nan 8.230 nan 0.000 0.410 315 V N 4.051 123.925 119.914 -0.066 0.000 2.487 315 V HA 0.477 4.587 4.120 -0.018 0.000 0.298 315 V C -0.737 175.186 176.094 -0.285 0.000 1.028 315 V CA -0.478 61.774 62.300 -0.081 0.000 0.860 315 V CB 1.627 33.491 31.823 0.067 0.000 0.991 315 V HN 0.849 nan 8.190 nan 0.000 0.427 316 C N 4.805 123.887 119.300 -0.365 0.000 2.534 316 C HA 0.759 5.208 4.460 -0.018 0.000 0.309 316 C C 1.259 176.106 174.990 -0.237 0.000 1.072 316 C CA -0.007 58.581 59.018 -0.716 0.000 1.441 316 C CB -0.243 26.915 27.740 -0.970 0.000 1.906 316 C HN 1.362 nan 8.230 nan 0.000 0.429 317 G N 4.586 113.394 108.800 0.013 0.000 2.622 317 G HA2 -0.331 3.618 3.960 -0.018 0.000 0.307 317 G HA3 -0.331 3.618 3.960 -0.018 0.000 0.307 317 G C 0.646 175.396 174.900 -0.249 0.000 1.226 317 G CA 1.138 46.242 45.100 0.005 0.000 0.997 317 G HN 0.774 nan 8.290 nan 0.000 0.551 318 D N 1.011 121.171 120.400 -0.400 0.000 2.349 318 D HA 0.133 4.763 4.640 -0.018 0.000 0.224 318 D C 0.553 176.714 176.300 -0.231 0.000 1.029 318 D CA 0.942 54.525 54.000 -0.695 0.000 0.879 318 D CB -0.014 40.331 40.800 -0.759 0.000 0.906 318 D HN 0.435 nan 8.370 nan 0.000 0.528 319 D N 0.398 120.721 120.400 -0.129 0.000 2.277 319 D HA 0.303 4.933 4.640 -0.018 0.000 0.249 319 D C -1.046 175.236 176.300 -0.030 0.000 1.134 319 D CA -0.570 53.401 54.000 -0.048 0.000 0.863 319 D CB 1.091 41.856 40.800 -0.058 0.000 1.143 319 D HN 0.057 nan 8.370 nan 0.000 0.458 320 L N 5.160 126.411 121.223 0.045 0.000 2.410 320 L HA 0.508 4.838 4.340 -0.018 0.000 0.270 320 L C -1.678 175.194 176.870 0.002 0.000 0.983 320 L CA -0.703 54.172 54.840 0.059 0.000 0.822 320 L CB 1.861 44.032 42.059 0.187 0.000 1.285 320 L HN 0.152 nan 8.230 nan 0.000 0.409 321 V N 5.870 125.742 119.914 -0.071 0.000 2.735 321 V HA 0.826 4.936 4.120 -0.018 0.000 0.310 321 V C -1.439 174.489 176.094 -0.278 0.000 1.061 321 V CA -0.365 61.826 62.300 -0.181 0.000 0.913 321 V CB 2.410 34.169 31.823 -0.107 0.000 1.005 321 V HN 0.592 nan 8.190 nan 0.000 0.428 322 V N 7.361 126.922 119.914 -0.589 0.000 2.588 322 V HA 0.588 4.697 4.120 -0.018 0.000 0.304 322 V C -0.416 175.428 176.094 -0.417 0.000 1.042 322 V CA -0.455 61.501 62.300 -0.573 0.000 0.877 322 V CB 1.791 33.021 31.823 -0.988 0.000 0.996 322 V HN 0.760 nan 8.190 nan 0.000 0.425 323 I N 4.761 125.220 120.570 -0.185 0.000 2.465 323 I HA 0.698 4.858 4.170 -0.018 0.000 0.291 323 I C -0.094 175.965 176.117 -0.096 0.000 1.014 323 I CA -0.331 60.918 61.300 -0.085 0.000 1.093 323 I CB 1.710 39.710 38.000 -0.000 0.000 1.267 323 I HN 0.896 nan 8.210 nan 0.000 0.431 324 C N 2.246 121.491 119.300 -0.091 0.000 3.318 324 C HA 0.671 5.120 4.460 -0.018 0.000 0.329 324 C C -0.312 174.614 174.990 -0.106 0.000 1.449 324 C CA -0.907 58.067 59.018 -0.074 0.000 1.397 324 C CB 1.407 29.140 27.740 -0.012 0.000 1.810 324 C HN 0.736 nan 8.230 nan 0.000 0.449 325 E N 1.394 121.548 120.200 -0.076 0.000 2.180 325 E HA 0.420 4.760 4.350 -0.018 0.000 0.283 325 E C 0.187 176.766 176.600 -0.035 0.000 1.061 325 E CA 0.470 56.823 56.400 -0.077 0.000 0.861 325 E CB 0.899 30.563 29.700 -0.061 0.000 1.056 325 E HN 0.808 nan 8.360 nan 0.000 0.407 326 S N 3.245 118.931 115.700 -0.023 0.000 2.549 326 S HA 0.281 4.740 4.470 -0.018 0.000 0.286 326 S C 0.589 175.205 174.600 0.026 0.000 1.314 326 S CA 0.220 58.448 58.200 0.047 0.000 1.062 326 S CB 0.630 63.907 63.200 0.128 0.000 0.865 326 S HN 0.602 nan 8.310 nan 0.000 0.498 327 A N 3.701 126.544 122.820 0.039 0.000 2.387 327 A HA 0.635 4.945 4.320 -0.018 0.000 0.234 327 A C 0.990 178.584 177.584 0.018 0.000 1.253 327 A CA 0.311 52.360 52.037 0.020 0.000 0.894 327 A CB -0.927 18.084 19.000 0.019 0.000 0.963 327 A HN 1.875 nan 8.150 nan 0.000 0.508 328 G N -2.147 106.669 108.800 0.028 0.000 2.515 328 G HA2 0.062 4.011 3.960 -0.018 0.000 0.686 328 G HA3 0.062 4.011 3.960 -0.018 0.000 0.686 328 G C 0.370 175.287 174.900 0.028 0.000 1.274 328 G CA -0.464 44.637 45.100 0.003 0.000 0.874 328 G HN 0.491 nan 8.290 nan 0.000 0.631 329 V N 0.686 120.591 119.914 -0.015 0.000 2.261 329 V HA -0.204 3.905 4.120 -0.018 0.000 0.246 329 V C 2.899 179.022 176.094 0.050 0.000 1.047 329 V CA 3.054 65.364 62.300 0.017 0.000 1.015 329 V CB -0.825 30.966 31.823 -0.053 0.000 0.642 329 V HN 0.776 nan 8.190 nan 0.000 0.446 330 Q N -0.393 119.419 119.800 0.020 0.000 2.119 330 Q HA -0.234 4.096 4.340 -0.018 0.000 0.201 330 Q C 2.274 178.287 176.000 0.022 0.000 0.972 330 Q CA 1.726 57.541 55.803 0.020 0.000 0.847 330 Q CB -0.164 28.578 28.738 0.008 0.000 0.903 330 Q HN 0.669 nan 8.270 nan 0.000 0.433 331 E N 0.844 121.058 120.200 0.023 0.000 2.051 331 E HA -0.188 4.151 4.350 -0.018 0.000 0.192 331 E C 1.575 178.192 176.600 0.027 0.000 0.991 331 E CA 1.402 57.815 56.400 0.022 0.000 0.799 331 E CB -0.053 29.658 29.700 0.020 0.000 0.748 331 E HN 0.280 nan 8.360 nan 0.000 0.449 332 D N 0.032 120.463 120.400 0.052 0.000 2.117 332 D HA -0.112 4.517 4.640 -0.018 0.000 0.197 332 D C 1.860 178.163 176.300 0.006 0.000 0.987 332 D CA 1.457 55.487 54.000 0.050 0.000 0.829 332 D CB -0.387 40.496 40.800 0.138 0.000 0.961 332 D HN 0.207 nan 8.370 nan 0.000 0.460 333 A N 1.023 123.859 122.820 0.027 0.000 1.902 333 A HA -0.057 4.252 4.320 -0.018 0.000 0.217 333 A C 2.312 179.885 177.584 -0.019 0.000 1.181 333 A CA 2.266 54.304 52.037 0.000 0.000 0.623 333 A CB -0.753 18.261 19.000 0.023 0.000 0.818 333 A HN 0.235 nan 8.150 nan 0.000 0.443 334 A N -0.694 122.123 122.820 -0.005 0.000 1.933 334 A HA -0.059 4.250 4.320 -0.018 0.000 0.218 334 A C 2.425 180.003 177.584 -0.011 0.000 1.175 334 A CA 2.029 54.062 52.037 -0.006 0.000 0.628 334 A CB -0.800 18.201 19.000 0.002 0.000 0.814 334 A HN 0.444 nan 8.150 nan 0.000 0.444 335 S N -0.655 115.036 115.700 -0.015 0.000 2.383 335 S HA -0.100 4.359 4.470 -0.018 0.000 0.227 335 S C 1.787 176.363 174.600 -0.039 0.000 1.026 335 S CA 1.308 59.501 58.200 -0.011 0.000 0.981 335 S CB -0.313 62.885 63.200 -0.004 0.000 0.818 335 S HN 0.423 nan 8.310 nan 0.000 0.472 336 L N 1.968 123.115 121.223 -0.127 0.000 2.093 336 L HA 0.059 4.388 4.340 -0.018 0.000 0.208 336 L C 2.174 179.009 176.870 -0.058 0.000 1.085 336 L CA 1.522 56.221 54.840 -0.236 0.000 0.755 336 L CB -0.483 41.351 42.059 -0.374 0.000 0.904 336 L HN 0.140 nan 8.230 nan 0.000 0.435 337 R N -0.938 119.544 120.500 -0.030 0.000 2.081 337 R HA -0.109 4.220 4.340 -0.018 0.000 0.235 337 R C 2.215 178.524 176.300 0.015 0.000 1.131 337 R CA 1.291 57.393 56.100 0.004 0.000 0.960 337 R CB -0.608 29.689 30.300 -0.003 0.000 0.856 337 R HN 0.447 nan 8.270 nan 0.000 0.436 338 A N 0.676 123.504 122.820 0.013 0.000 1.930 338 A HA -0.172 4.137 4.320 -0.018 0.000 0.217 338 A C 1.949 179.535 177.584 0.002 0.000 1.175 338 A CA 0.942 52.981 52.037 0.003 0.000 0.627 338 A CB -0.583 18.423 19.000 0.011 0.000 0.815 338 A HN 0.373 nan 8.150 nan 0.000 0.443 339 F N 1.293 121.178 119.950 -0.108 0.000 2.102 339 F HA -0.169 4.350 4.527 -0.012 0.000 0.298 339 F C 2.450 178.157 175.800 -0.154 0.000 1.105 339 F CA 2.317 60.240 58.000 -0.129 0.000 1.239 339 F CB -0.490 38.417 39.000 -0.155 0.000 0.991 339 F HN 0.201 nan 8.300 nan 0.000 0.474 340 T N 0.002 114.611 114.554 0.093 0.000 2.746 340 T HA -0.188 4.151 4.350 -0.018 0.000 0.267 340 T C 1.695 176.362 174.700 -0.055 0.000 1.039 340 T CA 1.765 63.923 62.100 0.097 0.000 1.142 340 T CB -0.325 68.673 68.868 0.216 0.000 0.866 340 T HN 0.376 nan 8.240 nan 0.000 0.444 341 E N 0.939 121.093 120.200 -0.076 0.000 2.110 341 E HA -0.064 4.276 4.350 -0.018 0.000 0.193 341 E C 2.503 178.964 176.600 -0.232 0.000 0.988 341 E CA 0.988 57.320 56.400 -0.114 0.000 0.804 341 E CB -0.197 29.453 29.700 -0.082 0.000 0.745 341 E HN 0.476 nan 8.360 nan 0.000 0.458 342 A N 1.091 123.713 122.820 -0.331 0.000 1.873 342 A HA -0.179 4.131 4.320 -0.018 0.000 0.215 342 A C 2.145 179.273 177.584 -0.761 0.000 1.186 342 A CA 1.202 52.899 52.037 -0.567 0.000 0.616 342 A CB -0.304 18.393 19.000 -0.505 0.000 0.823 342 A HN 0.114 nan 8.150 nan 0.000 0.442 343 M N -0.120 119.128 119.600 -0.586 0.000 2.149 343 M HA -0.123 4.346 4.480 -0.018 0.000 0.261 343 M C 2.187 178.387 176.300 -0.167 0.000 1.064 343 M CA 2.060 57.136 55.300 -0.373 0.000 1.102 343 M CB -1.940 30.373 32.600 -0.479 0.000 1.369 343 M HN 0.468 nan 8.290 nan 0.000 0.408 344 T N 0.160 114.627 114.554 -0.145 0.000 2.708 344 T HA -0.134 4.206 4.350 -0.018 0.000 0.266 344 T C 1.951 176.581 174.700 -0.118 0.000 1.037 344 T CA 1.211 63.264 62.100 -0.078 0.000 1.146 344 T CB -0.230 68.603 68.868 -0.057 0.000 0.865 344 T HN 0.388 nan 8.240 nan 0.000 0.435 345 R N 0.094 120.458 120.500 -0.226 0.000 2.105 345 R HA -0.096 4.233 4.340 -0.018 0.000 0.239 345 R C 1.916 178.147 176.300 -0.115 0.000 1.135 345 R CA 1.312 57.284 56.100 -0.214 0.000 0.967 345 R CB -0.382 29.729 30.300 -0.315 0.000 0.861 345 R HN 0.442 nan 8.270 nan 0.000 0.442 346 Y N -0.423 119.813 120.300 -0.107 0.000 2.578 346 Y HA 0.044 4.576 4.550 -0.031 0.000 0.297 346 Y C 1.308 177.145 175.900 -0.105 0.000 1.176 346 Y CA 0.061 58.082 58.100 -0.132 0.000 1.315 346 Y CB 0.057 38.455 38.460 -0.102 0.000 1.031 346 Y HN 0.054 nan 8.280 nan 0.000 0.524 347 S N -1.795 113.935 115.700 0.051 0.000 2.289 347 S HA -0.129 4.330 4.470 -0.018 0.000 0.257 347 S C 0.276 174.893 174.600 0.027 0.000 1.347 347 S CA 0.467 58.682 58.200 0.026 0.000 1.191 347 S CB -1.585 61.621 63.200 0.011 0.000 1.486 347 S HN 0.549 nan 8.310 nan 0.000 0.655 348 A N 1.852 124.704 122.820 0.053 0.000 3.150 348 A HA 0.638 4.948 4.320 -0.018 0.000 0.328 348 A C -2.364 175.336 177.584 0.194 0.000 1.104 348 A CA -1.192 50.910 52.037 0.108 0.000 0.937 348 A CB 0.446 19.548 19.000 0.169 0.000 1.073 348 A HN 0.407 nan 8.150 nan 0.000 0.497 349 P HA 0.332 nan 4.420 nan 0.000 0.274 349 P C -2.917 174.425 177.300 0.070 0.000 1.246 349 P CA -1.307 61.851 63.100 0.097 0.000 0.795 349 P CB 0.407 32.095 31.700 -0.020 0.000 1.006 350 P HA 0.145 nan 4.420 nan 0.000 0.282 350 P C 0.835 178.062 177.300 -0.120 0.000 1.259 350 P CA -0.125 62.849 63.100 -0.209 0.000 0.826 350 P CB 0.757 32.290 31.700 -0.279 0.000 1.064 351 G N 1.145 109.871 108.800 -0.123 0.000 2.424 351 G HA2 -0.033 3.917 3.960 -0.018 0.000 0.214 351 G HA3 -0.033 3.917 3.960 -0.018 0.000 0.214 351 G C -0.120 174.742 174.900 -0.064 0.000 1.202 351 G CA 0.413 45.471 45.100 -0.070 0.000 0.793 351 G HN 0.666 nan 8.290 nan 0.000 0.534 352 D N 0.366 120.720 120.400 -0.076 0.000 2.498 352 D HA 0.443 5.073 4.640 -0.018 0.000 0.247 352 D C -3.118 173.147 176.300 -0.058 0.000 1.070 352 D CA -2.213 51.756 54.000 -0.051 0.000 0.842 352 D CB 1.580 42.359 40.800 -0.033 0.000 1.361 352 D HN -0.063 nan 8.370 nan 0.000 0.484 353 P HA 0.147 nan 4.420 nan 0.000 0.265 353 P C -2.260 175.046 177.300 0.011 0.000 1.193 353 P CA -0.580 62.522 63.100 0.003 0.000 0.765 353 P CB -0.268 31.437 31.700 0.009 0.000 0.823 354 P HA 0.058 nan 4.420 nan 0.000 0.269 354 P C -0.772 176.525 177.300 -0.004 0.000 1.215 354 P CA 0.178 63.318 63.100 0.065 0.000 0.780 354 P CB 0.613 32.391 31.700 0.130 0.000 0.898 355 Q N 1.488 121.300 119.800 0.019 0.000 2.356 355 Q HA 0.451 4.780 4.340 -0.018 0.000 0.270 355 Q C -2.479 173.521 176.000 -0.001 0.000 1.058 355 Q CA -2.260 53.543 55.803 -0.001 0.000 0.802 355 Q CB 1.460 30.211 28.738 0.022 0.000 1.303 355 Q HN 0.308 nan 8.270 nan 0.000 0.444 356 P HA 0.129 nan 4.420 nan 0.000 0.271 356 P C -0.520 176.672 177.300 -0.179 0.000 1.216 356 P CA 0.047 63.073 63.100 -0.125 0.000 0.771 356 P CB 0.865 32.485 31.700 -0.134 0.000 0.864 357 E N 1.966 122.014 120.200 -0.254 0.000 2.238 357 E HA 0.228 4.568 4.350 -0.018 0.000 0.267 357 E C -0.599 175.852 176.600 -0.248 0.000 0.887 357 E CA -0.374 55.936 56.400 -0.151 0.000 0.769 357 E CB 1.575 31.267 29.700 -0.014 0.000 1.187 357 E HN 0.447 nan 8.360 nan 0.000 0.416 358 Y N -0.241 120.204 120.300 0.241 0.000 2.557 358 Y HA 0.211 4.751 4.550 -0.017 0.000 0.247 358 Y C -0.293 175.865 175.900 0.430 0.000 1.164 358 Y CA -0.352 57.946 58.100 0.331 0.000 1.218 358 Y CB 1.060 39.621 38.460 0.168 0.000 1.210 358 Y HN 0.203 nan 8.280 nan 0.000 0.529 359 D N 0.107 120.700 120.400 0.322 0.000 2.505 359 D HA 0.156 4.786 4.640 -0.018 0.000 0.249 359 D C 0.841 176.926 176.300 -0.360 0.000 1.082 359 D CA -0.451 53.611 54.000 0.104 0.000 0.839 359 D CB 2.374 43.205 40.800 0.051 0.000 1.317 359 D HN -0.028 nan 8.370 nan 0.000 0.497 360 L N 2.596 123.317 121.223 -0.836 0.000 2.043 360 L HA -0.141 4.189 4.340 -0.018 0.000 0.212 360 L C 1.721 178.238 176.870 -0.589 0.000 1.075 360 L CA 1.990 56.062 54.840 -1.279 0.000 0.752 360 L CB -0.335 40.931 42.059 -1.322 0.000 0.891 360 L HN 0.576 nan 8.230 nan 0.000 0.432 361 E N -0.886 119.111 120.200 -0.339 0.000 2.338 361 E HA -0.175 4.164 4.350 -0.018 0.000 0.197 361 E C 1.947 178.451 176.600 -0.160 0.000 1.007 361 E CA 0.735 57.012 56.400 -0.204 0.000 0.849 361 E CB -0.097 29.530 29.700 -0.121 0.000 0.774 361 E HN 0.630 nan 8.360 nan 0.000 0.506 362 L N 0.685 121.812 121.223 -0.161 0.000 2.558 362 L HA 0.190 4.519 4.340 -0.018 0.000 0.225 362 L C 0.561 177.374 176.870 -0.095 0.000 1.128 362 L CA -0.157 54.627 54.840 -0.094 0.000 0.868 362 L CB 0.242 42.272 42.059 -0.049 0.000 1.006 362 L HN 0.065 nan 8.230 nan 0.000 0.454 363 I N 0.310 120.787 120.570 -0.154 0.000 2.352 363 I HA 0.071 4.231 4.170 -0.018 0.000 0.290 363 I C -0.010 176.054 176.117 -0.088 0.000 1.036 363 I CA 0.275 61.503 61.300 -0.119 0.000 1.336 363 I CB 1.091 38.989 38.000 -0.170 0.000 1.407 363 I HN -0.083 nan 8.210 nan 0.000 0.497 364 T N 4.824 119.350 114.554 -0.046 0.000 2.756 364 T HA 0.268 4.607 4.350 -0.018 0.000 0.290 364 T C -0.146 174.548 174.700 -0.010 0.000 0.985 364 T CA -0.486 61.600 62.100 -0.023 0.000 0.955 364 T CB 1.016 69.878 68.868 -0.010 0.000 0.930 364 T HN 0.599 nan 8.240 nan 0.000 0.451 365 S N 2.038 117.736 115.700 -0.003 0.000 2.478 365 S HA 0.343 4.802 4.470 -0.018 0.000 0.312 365 S C 0.517 175.133 174.600 0.026 0.000 1.094 365 S CA -0.536 57.662 58.200 -0.003 0.000 1.081 365 S CB -0.048 63.140 63.200 -0.021 0.000 1.007 365 S HN 0.956 nan 8.310 nan 0.000 0.475 366 C N 3.835 123.148 119.300 0.023 0.000 3.899 366 C HA -0.154 4.296 4.460 -0.018 0.000 0.297 366 C C 1.303 176.361 174.990 0.113 0.000 1.371 366 C CA 0.702 59.758 59.018 0.062 0.000 2.088 366 C CB -3.323 24.452 27.740 0.059 0.000 1.346 366 C HN 1.363 nan 8.230 nan 0.000 0.658 367 S N -1.499 114.250 115.700 0.082 0.000 3.358 367 S HA -0.204 4.256 4.470 -0.018 0.000 0.309 367 S C 0.407 175.059 174.600 0.086 0.000 1.247 367 S CA 1.351 59.596 58.200 0.075 0.000 0.961 367 S CB -0.664 62.589 63.200 0.087 0.000 1.074 367 S HN 1.029 nan 8.310 nan 0.000 0.625 368 S N 1.682 117.449 115.700 0.112 0.000 2.634 368 S HA 0.773 5.232 4.470 -0.018 0.000 0.296 368 S C -0.326 174.312 174.600 0.064 0.000 1.104 368 S CA -0.934 57.354 58.200 0.146 0.000 0.920 368 S CB 1.790 65.182 63.200 0.319 0.000 1.111 368 S HN 0.596 nan 8.310 nan 0.000 0.493 369 N N -0.742 117.984 118.700 0.043 0.000 2.416 369 N HA 0.428 5.158 4.740 -0.018 0.000 0.276 369 N C -1.566 173.895 175.510 -0.081 0.000 1.261 369 N CA -0.603 52.424 53.050 -0.039 0.000 0.790 369 N CB 1.077 39.523 38.487 -0.068 0.000 1.554 369 N HN 0.328 nan 8.380 nan 0.000 0.481 370 V N 0.534 120.365 119.914 -0.139 0.000 2.583 370 V HA 0.384 4.494 4.120 -0.018 0.000 0.287 370 V C 0.484 176.438 176.094 -0.233 0.000 1.051 370 V CA 0.044 62.236 62.300 -0.180 0.000 1.010 370 V CB 0.922 32.645 31.823 -0.166 0.000 0.988 370 V HN 0.838 nan 8.190 nan 0.000 0.478 371 S N 3.131 118.585 115.700 -0.410 0.000 2.697 371 S HA 0.832 5.291 4.470 -0.018 0.000 0.289 371 S C -1.145 173.270 174.600 -0.309 0.000 1.149 371 S CA -0.528 57.449 58.200 -0.372 0.000 0.850 371 S CB 2.092 65.055 63.200 -0.395 0.000 1.151 371 S HN 0.420 nan 8.310 nan 0.000 0.491 372 V N 1.570 121.421 119.914 -0.106 0.000 2.604 372 V HA 0.922 5.032 4.120 -0.018 0.000 0.305 372 V C 0.307 176.370 176.094 -0.052 0.000 1.043 372 V CA -0.284 61.917 62.300 -0.165 0.000 0.888 372 V CB 0.970 32.564 31.823 -0.382 0.000 0.995 372 V HN 1.084 nan 8.190 nan 0.000 0.429 373 A N 3.162 125.847 122.820 -0.226 0.000 2.539 373 A HA 0.977 5.286 4.320 -0.018 0.000 0.272 373 A C -1.291 175.837 177.584 -0.759 0.000 1.286 373 A CA -0.520 51.239 52.037 -0.464 0.000 0.792 373 A CB 1.552 20.094 19.000 -0.763 0.000 1.355 373 A HN 0.919 nan 8.150 nan 0.000 0.472 374 H N -0.357 118.427 119.070 -0.477 0.000 2.768 374 H HA 0.490 5.036 4.556 -0.017 0.000 0.371 374 H C -0.934 174.225 175.328 -0.282 0.000 1.151 374 H CA -0.364 55.452 56.048 -0.388 0.000 1.165 374 H CB 1.366 30.848 29.762 -0.467 0.000 1.722 374 H HN 0.796 nan 8.280 nan 0.000 0.543 375 D N 0.375 120.770 120.400 -0.008 0.000 2.478 375 D HA 0.133 4.762 4.640 -0.018 0.000 0.269 375 D C 1.627 178.062 176.300 0.224 0.000 1.232 375 D CA -0.313 53.736 54.000 0.082 0.000 1.059 375 D CB 0.077 40.898 40.800 0.034 0.000 1.104 375 D HN 0.620 nan 8.370 nan 0.000 0.566 376 G N -1.146 107.749 108.800 0.159 0.000 2.448 376 G HA2 -0.089 3.861 3.960 -0.018 0.000 0.219 376 G HA3 -0.089 3.861 3.960 -0.018 0.000 0.219 376 G C 1.310 176.278 174.900 0.113 0.000 1.127 376 G CA 0.941 46.109 45.100 0.114 0.000 0.766 376 G HN 0.653 nan 8.290 nan 0.000 0.552 377 A N -0.587 122.289 122.820 0.094 0.000 2.218 377 A HA 0.480 4.790 4.320 -0.018 0.000 0.209 377 A C 1.974 179.602 177.584 0.073 0.000 1.168 377 A CA 1.259 53.335 52.037 0.066 0.000 0.804 377 A CB -0.288 18.739 19.000 0.045 0.000 0.834 377 A HN 1.557 nan 8.150 nan 0.000 0.482 378 G N -0.591 108.273 108.800 0.107 0.000 2.141 378 G HA2 -0.256 3.694 3.960 -0.018 0.000 0.231 378 G HA3 -0.256 3.694 3.960 -0.018 0.000 0.231 378 G C 0.181 175.153 174.900 0.121 0.000 0.984 378 G CA 0.399 45.547 45.100 0.079 0.000 0.660 378 G HN 0.705 nan 8.290 nan 0.000 0.525 379 K N 0.788 121.238 120.400 0.083 0.000 2.298 379 K HA 0.452 4.762 4.320 -0.018 0.000 0.280 379 K C 0.867 177.443 176.600 -0.039 0.000 1.032 379 K CA -0.724 55.585 56.287 0.037 0.000 0.958 379 K CB 0.323 32.830 32.500 0.013 0.000 0.978 379 K HN 0.305 nan 8.250 nan 0.000 0.472 380 R N 1.937 122.362 120.500 -0.125 0.000 2.489 380 R HA 0.114 4.443 4.340 -0.018 0.000 0.287 380 R C -0.718 175.358 176.300 -0.374 0.000 1.053 380 R CA -0.261 55.586 56.100 -0.422 0.000 1.036 380 R CB 0.720 30.762 30.300 -0.428 0.000 0.966 380 R HN 0.258 nan 8.270 nan 0.000 0.432 381 V N 4.975 124.617 119.914 -0.454 0.000 2.444 381 V HA 0.231 4.340 4.120 -0.018 0.000 0.294 381 V C -0.826 175.120 176.094 -0.247 0.000 1.022 381 V CA -0.888 61.259 62.300 -0.256 0.000 0.850 381 V CB 1.031 32.754 31.823 -0.166 0.000 0.992 381 V HN 0.579 nan 8.190 nan 0.000 0.426 382 Y N 5.335 125.630 120.300 -0.009 0.000 2.309 382 Y HA 0.596 5.136 4.550 -0.017 0.000 0.327 382 Y C 0.093 176.060 175.900 0.112 0.000 1.172 382 Y CA -0.119 57.984 58.100 0.005 0.000 1.280 382 Y CB 0.916 39.341 38.460 -0.059 0.000 1.234 382 Y HN 0.734 nan 8.280 nan 0.000 0.512 383 Y N 0.356 120.712 120.300 0.092 0.000 2.609 383 Y HA 0.650 5.190 4.550 -0.017 0.000 0.336 383 Y C -2.103 173.856 175.900 0.098 0.000 1.129 383 Y CA -1.848 56.292 58.100 0.067 0.000 1.040 383 Y CB 0.744 39.212 38.460 0.013 0.000 1.310 383 Y HN 0.454 nan 8.280 nan 0.000 0.460 384 L N 2.351 123.639 121.223 0.110 0.000 2.305 384 L HA 0.710 5.039 4.340 -0.018 0.000 0.281 384 L C 0.038 177.114 176.870 0.343 0.000 1.085 384 L CA 0.581 55.493 54.840 0.119 0.000 0.813 384 L CB 1.320 43.473 42.059 0.156 0.000 1.157 384 L HN 1.006 nan 8.230 nan 0.000 0.436 385 T N 4.391 119.100 114.554 0.258 0.000 2.716 385 T HA 0.876 5.216 4.350 -0.018 0.000 0.286 385 T C -1.174 173.630 174.700 0.174 0.000 1.052 385 T CA -0.602 61.709 62.100 0.350 0.000 1.024 385 T CB 1.144 70.189 68.868 0.295 0.000 1.349 385 T HN 0.844 nan 8.240 nan 0.000 0.525 386 R N 0.415 120.927 120.500 0.021 0.000 2.728 386 R HA 0.452 4.781 4.340 -0.018 0.000 0.274 386 R C -1.556 174.546 176.300 -0.330 0.000 1.030 386 R CA -1.018 54.982 56.100 -0.167 0.000 0.876 386 R CB 0.364 30.483 30.300 -0.301 0.000 1.259 386 R HN 0.535 nan 8.270 nan 0.000 0.468 387 D N 1.455 121.670 120.400 -0.308 0.000 2.417 387 D HA 0.072 4.702 4.640 -0.018 0.000 0.250 387 D C -1.424 174.491 176.300 -0.640 0.000 1.166 387 D CA -1.411 52.361 54.000 -0.381 0.000 0.881 387 D CB 1.315 41.986 40.800 -0.216 0.000 1.164 387 D HN 0.324 nan 8.370 nan 0.000 0.467 388 P HA 0.025 nan 4.420 nan 0.000 0.249 388 P C 1.117 178.096 177.300 -0.534 0.000 1.229 388 P CA 0.180 62.609 63.100 -1.118 0.000 0.788 388 P CB 0.285 31.225 31.700 -1.268 0.000 1.072 389 T N -0.484 113.870 114.554 -0.334 0.000 2.652 389 T HA -0.127 4.213 4.350 -0.018 0.000 0.267 389 T C 1.729 176.359 174.700 -0.116 0.000 1.039 389 T CA 2.252 64.251 62.100 -0.168 0.000 1.153 389 T CB -1.117 67.696 68.868 -0.092 0.000 0.863 389 T HN 0.187 nan 8.240 nan 0.000 0.428 390 T N 2.192 116.680 114.554 -0.111 0.000 2.777 390 T HA -0.036 4.303 4.350 -0.018 0.000 0.266 390 T C -0.577 174.080 174.700 -0.072 0.000 1.040 390 T CA 1.052 63.108 62.100 -0.073 0.000 1.141 390 T CB -1.198 67.649 68.868 -0.035 0.000 0.868 390 T HN 0.330 nan 8.240 nan 0.000 0.444 391 P HA -0.014 nan 4.420 nan 0.000 0.216 391 P C 1.498 178.842 177.300 0.073 0.000 1.153 391 P CA 0.942 64.057 63.100 0.026 0.000 0.858 391 P CB -0.184 31.520 31.700 0.007 0.000 0.789 392 L N -1.376 119.839 121.223 -0.014 0.000 2.056 392 L HA -0.120 4.209 4.340 -0.018 0.000 0.207 392 L C 2.490 179.388 176.870 0.047 0.000 1.078 392 L CA 1.448 56.298 54.840 0.017 0.000 0.749 392 L CB -1.193 40.836 42.059 -0.051 0.000 0.901 392 L HN -0.054 nan 8.230 nan 0.000 0.433 393 A N 0.314 123.152 122.820 0.031 0.000 1.902 393 A HA -0.206 4.103 4.320 -0.018 0.000 0.217 393 A C 2.394 180.049 177.584 0.117 0.000 1.181 393 A CA 1.520 53.597 52.037 0.068 0.000 0.623 393 A CB -0.453 18.564 19.000 0.029 0.000 0.818 393 A HN 0.318 nan 8.150 nan 0.000 0.443 394 R N -0.657 119.887 120.500 0.073 0.000 2.092 394 R HA -0.013 4.317 4.340 -0.018 0.000 0.231 394 R C 2.482 178.945 176.300 0.271 0.000 1.119 394 R CA 1.046 57.212 56.100 0.111 0.000 0.970 394 R CB -0.449 29.858 30.300 0.011 0.000 0.864 394 R HN 0.509 nan 8.270 nan 0.000 0.440 395 A N 1.438 124.438 122.820 0.300 0.000 1.908 395 A HA -0.147 4.162 4.320 -0.018 0.000 0.218 395 A C 2.376 180.162 177.584 0.336 0.000 1.181 395 A CA 1.767 54.087 52.037 0.472 0.000 0.627 395 A CB -0.605 18.694 19.000 0.499 0.000 0.818 395 A HN 0.397 nan 8.150 nan 0.000 0.445 396 A N -1.412 121.518 122.820 0.184 0.000 1.877 396 A HA -0.182 4.128 4.320 -0.018 0.000 0.216 396 A C 2.105 179.804 177.584 0.192 0.000 1.186 396 A CA 1.400 53.506 52.037 0.115 0.000 0.620 396 A CB -0.874 18.177 19.000 0.085 0.000 0.822 396 A HN 0.825 nan 8.150 nan 0.000 0.443 397 W N 1.041 122.394 121.300 0.088 0.000 2.358 397 W HA -0.149 4.502 4.660 -0.015 0.000 0.303 397 W C 1.685 178.278 176.519 0.123 0.000 1.208 397 W CA 1.958 59.353 57.345 0.083 0.000 1.274 397 W CB -0.331 29.156 29.460 0.045 0.000 1.138 397 W HN 0.558 nan 8.180 nan 0.000 0.515 398 E N -1.002 119.483 120.200 0.475 0.000 2.347 398 E HA -0.126 4.214 4.350 -0.018 0.000 0.196 398 E C 1.967 178.788 176.600 0.370 0.000 1.008 398 E CA 1.500 58.163 56.400 0.439 0.000 0.852 398 E CB -0.083 29.926 29.700 0.515 0.000 0.783 398 E HN 0.091 nan 8.360 nan 0.000 0.505 399 T N 0.294 115.029 114.554 0.302 0.000 2.896 399 T HA -0.013 4.327 4.350 -0.018 0.000 0.263 399 T C 1.931 176.693 174.700 0.103 0.000 1.050 399 T CA 0.966 63.187 62.100 0.202 0.000 1.140 399 T CB 0.038 69.008 68.868 0.170 0.000 0.877 399 T HN 0.208 nan 8.240 nan 0.000 0.457 400 A N 1.041 123.882 122.820 0.036 0.000 1.970 400 A HA 0.153 4.463 4.320 -0.018 0.000 0.216 400 A C 1.198 178.750 177.584 -0.055 0.000 1.170 400 A CA 0.666 52.662 52.037 -0.069 0.000 0.645 400 A CB 0.186 19.055 19.000 -0.219 0.000 0.816 400 A HN 0.162 nan 8.150 nan 0.000 0.447 401 R N -0.568 119.937 120.500 0.008 0.000 2.621 401 R HA 0.276 4.605 4.340 -0.018 0.000 0.284 401 R C -1.481 174.948 176.300 0.216 0.000 0.998 401 R CA -0.721 55.428 56.100 0.081 0.000 0.895 401 R CB 1.018 31.345 30.300 0.046 0.000 1.195 401 R HN 0.460 nan 8.270 nan 0.000 0.450 402 H N 1.584 120.719 119.070 0.109 0.000 2.929 402 H HA 0.143 4.689 4.556 -0.017 0.000 0.317 402 H C -0.449 174.954 175.328 0.126 0.000 1.031 402 H CA 0.407 56.526 56.048 0.118 0.000 1.466 402 H CB 0.574 30.385 29.762 0.081 0.000 1.482 402 H HN 0.590 nan 8.280 nan 0.000 0.561 403 T N 3.015 117.394 114.554 -0.292 0.000 2.863 403 T HA 0.312 4.651 4.350 -0.018 0.000 0.285 403 T C -1.879 172.536 174.700 -0.475 0.000 1.009 403 T CA -1.971 59.968 62.100 -0.268 0.000 0.989 403 T CB 1.791 70.638 68.868 -0.034 0.000 1.004 403 T HN 0.347 nan 8.240 nan 0.000 0.455 404 P HA 0.027 nan 4.420 nan 0.000 0.215 404 P C -0.070 176.993 177.300 -0.395 0.000 1.157 404 P CA 0.536 63.395 63.100 -0.401 0.000 0.868 404 P CB 0.148 31.606 31.700 -0.404 0.000 0.788 405 V N 0.405 120.116 119.914 -0.339 0.000 2.443 405 V HA 0.221 4.331 4.120 -0.018 0.000 0.293 405 V C -0.629 175.351 176.094 -0.190 0.000 1.021 405 V CA -0.905 61.232 62.300 -0.272 0.000 0.848 405 V CB 1.271 32.935 31.823 -0.264 0.000 0.998 405 V HN 0.104 nan 8.190 nan 0.000 0.424 406 N N 2.588 121.160 118.700 -0.212 0.000 2.426 406 N HA 0.222 4.951 4.740 -0.018 0.000 0.257 406 N C 1.059 176.389 175.510 -0.300 0.000 1.002 406 N CA -0.110 52.815 53.050 -0.210 0.000 0.942 406 N CB 1.606 39.950 38.487 -0.238 0.000 1.112 406 N HN 0.532 nan 8.380 nan 0.000 0.499 407 S N 2.276 117.909 115.700 -0.112 0.000 2.419 407 S HA -0.188 4.272 4.470 -0.018 0.000 0.235 407 S C 1.343 175.920 174.600 -0.037 0.000 1.019 407 S CA 0.474 58.640 58.200 -0.058 0.000 0.982 407 S CB -0.764 62.449 63.200 0.022 0.000 0.789 407 S HN 0.851 nan 8.310 nan 0.000 0.490 408 W N 0.952 122.192 121.300 -0.099 0.000 2.388 408 W HA 0.069 4.719 4.660 -0.018 0.000 0.294 408 W C 1.630 178.049 176.519 -0.167 0.000 1.212 408 W CA 0.234 57.485 57.345 -0.157 0.000 1.271 408 W CB -0.968 28.170 29.460 -0.536 0.000 1.126 408 W HN 0.339 nan 8.180 nan 0.000 0.535 409 L N 2.817 123.481 121.223 -0.933 0.000 2.072 409 L HA 0.172 4.501 4.340 -0.018 0.000 0.205 409 L C 2.676 179.369 176.870 -0.296 0.000 1.079 409 L CA 2.635 57.005 54.840 -0.783 0.000 0.752 409 L CB -1.375 40.002 42.059 -1.138 0.000 0.906 409 L HN 0.055 nan 8.230 nan 0.000 0.436 410 G N -0.687 107.953 108.800 -0.268 0.000 2.418 410 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.217 410 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.217 410 G C 1.482 176.392 174.900 0.016 0.000 1.158 410 G CA 0.779 45.794 45.100 -0.142 0.000 0.771 410 G HN 0.421 nan 8.290 nan 0.000 0.545 411 N N 0.552 119.326 118.700 0.122 0.000 2.188 411 N HA -0.002 4.727 4.740 -0.018 0.000 0.184 411 N C 2.267 177.959 175.510 0.304 0.000 1.018 411 N CA 0.593 53.852 53.050 0.348 0.000 0.858 411 N CB -0.189 38.568 38.487 0.450 0.000 0.989 411 N HN 0.337 nan 8.380 nan 0.000 0.426 412 I N 0.927 121.626 120.570 0.214 0.000 2.226 412 I HA -0.235 3.924 4.170 -0.018 0.000 0.245 412 I C 2.004 178.186 176.117 0.109 0.000 1.100 412 I CA 0.927 62.329 61.300 0.169 0.000 1.374 412 I CB -0.183 37.962 38.000 0.241 0.000 1.057 412 I HN 0.054 nan 8.210 nan 0.000 0.413 413 I N 0.017 120.649 120.570 0.103 0.000 2.179 413 I HA -0.307 3.853 4.170 -0.018 0.000 0.242 413 I C 2.622 178.838 176.117 0.165 0.000 1.088 413 I CA 1.315 62.703 61.300 0.146 0.000 1.357 413 I CB -0.268 37.808 38.000 0.126 0.000 1.051 413 I HN 0.212 nan 8.210 nan 0.000 0.409 414 M N -0.449 119.161 119.600 0.018 0.000 2.175 414 M HA -0.131 4.338 4.480 -0.018 0.000 0.264 414 M C 1.180 177.198 176.300 -0.470 0.000 1.063 414 M CA 1.873 57.020 55.300 -0.255 0.000 1.119 414 M CB -0.454 31.839 32.600 -0.511 0.000 1.377 414 M HN 0.155 nan 8.290 nan 0.000 0.415 415 F N -0.721 119.225 119.950 -0.007 0.000 2.735 415 F HA 0.402 4.918 4.527 -0.019 0.000 0.304 415 F C 1.832 177.373 175.800 -0.430 0.000 1.119 415 F CA -0.344 57.532 58.000 -0.207 0.000 1.280 415 F CB -1.014 37.821 39.000 -0.275 0.000 0.994 415 F HN 0.005 nan 8.300 nan 0.000 0.520 416 A N 1.064 123.691 122.820 -0.322 0.000 1.958 416 A HA -0.175 4.135 4.320 -0.018 0.000 0.221 416 A C -0.414 176.908 177.584 -0.437 0.000 1.178 416 A CA 1.924 53.744 52.037 -0.361 0.000 0.642 416 A CB -1.645 17.164 19.000 -0.318 0.000 0.816 416 A HN 0.210 nan 8.150 nan 0.000 0.453 417 P HA 0.037 nan 4.420 nan 0.000 0.241 417 P C 0.598 177.642 177.300 -0.426 0.000 1.191 417 P CA 1.124 63.956 63.100 -0.446 0.000 0.771 417 P CB -0.373 31.071 31.700 -0.426 0.000 0.929 418 T N -2.492 111.810 114.554 -0.421 0.000 2.898 418 T HA 0.113 4.453 4.350 -0.018 0.000 0.301 418 T C 1.139 175.451 174.700 -0.646 0.000 1.049 418 T CA -0.632 61.179 62.100 -0.482 0.000 1.095 418 T CB 0.631 69.012 68.868 -0.813 0.000 0.976 418 T HN -0.175 nan 8.240 nan 0.000 0.539 419 L N 2.035 122.780 121.223 -0.797 0.000 2.042 419 L HA 0.006 4.336 4.340 -0.018 0.000 0.210 419 L C 2.345 178.913 176.870 -0.503 0.000 1.076 419 L CA 1.689 56.029 54.840 -0.832 0.000 0.749 419 L CB -0.930 40.527 42.059 -1.003 0.000 0.893 419 L HN 0.920 nan 8.230 nan 0.000 0.432 420 W N -0.912 120.181 121.300 -0.345 0.000 2.453 420 W HA 0.124 4.774 4.660 -0.018 0.000 0.289 420 W C 2.002 178.390 176.519 -0.218 0.000 1.215 420 W CA 0.717 57.895 57.345 -0.279 0.000 1.297 420 W CB -1.353 27.975 29.460 -0.220 0.000 1.113 420 W HN 0.305 nan 8.180 nan 0.000 0.551 421 A N 1.825 124.194 122.820 -0.753 0.000 1.930 421 A HA -0.104 4.205 4.320 -0.018 0.000 0.217 421 A C 2.254 179.699 177.584 -0.232 0.000 1.175 421 A CA 1.560 53.316 52.037 -0.468 0.000 0.627 421 A CB -0.697 17.906 19.000 -0.662 0.000 0.815 421 A HN 0.290 nan 8.150 nan 0.000 0.443 422 R N -1.037 119.255 120.500 -0.347 0.000 2.057 422 R HA 0.065 4.395 4.340 -0.018 0.000 0.229 422 R C 2.227 178.368 176.300 -0.264 0.000 1.136 422 R CA 1.695 57.625 56.100 -0.284 0.000 0.952 422 R CB -0.320 29.699 30.300 -0.469 0.000 0.848 422 R HN 0.498 nan 8.270 nan 0.000 0.430 423 M N -0.354 118.934 119.600 -0.520 0.000 2.334 423 M HA 0.017 4.486 4.480 -0.018 0.000 0.266 423 M C 1.870 178.053 176.300 -0.195 0.000 1.082 423 M CA 1.364 56.359 55.300 -0.509 0.000 1.141 423 M CB 0.164 32.372 32.600 -0.654 0.000 1.380 423 M HN 0.118 nan 8.290 nan 0.000 0.440 424 I N -0.593 119.745 120.570 -0.386 0.000 2.962 424 I HA -0.095 4.064 4.170 -0.018 0.000 0.246 424 I C 2.105 177.991 176.117 -0.385 0.000 1.091 424 I CA 0.344 61.154 61.300 -0.817 0.000 1.469 424 I CB -0.272 37.248 38.000 -0.799 0.000 1.324 424 I HN 0.113 nan 8.210 nan 0.000 0.461 425 L N 0.351 121.544 121.223 -0.051 0.000 2.012 425 L HA -0.228 4.102 4.340 -0.018 0.000 0.210 425 L C 2.691 179.799 176.870 0.396 0.000 1.073 425 L CA 1.717 56.700 54.840 0.239 0.000 0.748 425 L CB -0.452 41.822 42.059 0.359 0.000 0.891 425 L HN 0.306 nan 8.230 nan 0.000 0.431 426 M N -1.018 118.803 119.600 0.369 0.000 2.086 426 M HA -0.173 4.297 4.480 -0.018 0.000 0.261 426 M C 2.311 179.097 176.300 0.810 0.000 1.067 426 M CA 1.990 57.636 55.300 0.578 0.000 1.116 426 M CB -0.651 32.177 32.600 0.380 0.000 1.348 426 M HN 0.238 nan 8.290 nan 0.000 0.407 427 T N -1.208 113.793 114.554 0.745 0.000 2.708 427 T HA -0.223 4.117 4.350 -0.018 0.000 0.266 427 T C 1.644 176.640 174.700 0.494 0.000 1.037 427 T CA 1.914 64.433 62.100 0.699 0.000 1.146 427 T CB -0.547 68.758 68.868 0.729 0.000 0.865 427 T HN 0.457 nan 8.240 nan 0.000 0.435 428 H N 0.476 119.705 119.070 0.265 0.000 2.293 428 H HA -0.032 4.513 4.556 -0.018 0.000 0.300 428 H C 1.801 177.038 175.328 -0.151 0.000 1.082 428 H CA 1.633 57.721 56.048 0.067 0.000 1.308 428 H CB -0.565 29.046 29.762 -0.251 0.000 1.375 428 H HN 0.336 nan 8.280 nan 0.000 0.495 429 F N -0.907 118.973 119.950 -0.116 0.000 2.206 429 F HA -0.024 4.492 4.527 -0.018 0.000 0.298 429 F C 2.062 177.679 175.800 -0.304 0.000 1.090 429 F CA 0.681 58.391 58.000 -0.483 0.000 1.323 429 F CB -0.609 37.842 39.000 -0.915 0.000 1.028 429 F HN 0.144 nan 8.300 nan 0.000 0.492 430 F N 0.253 120.324 119.950 0.201 0.000 2.171 430 F HA -0.229 4.287 4.527 -0.017 0.000 0.300 430 F C 2.814 178.646 175.800 0.053 0.000 1.090 430 F CA 1.474 59.587 58.000 0.189 0.000 1.293 430 F CB -1.090 38.108 39.000 0.331 0.000 1.013 430 F HN -0.006 nan 8.300 nan 0.000 0.486 431 S N -0.341 115.444 115.700 0.142 0.000 2.382 431 S HA -0.145 4.314 4.470 -0.018 0.000 0.228 431 S C 2.052 176.607 174.600 -0.075 0.000 1.027 431 S CA 1.481 59.691 58.200 0.017 0.000 0.991 431 S CB -1.067 62.135 63.200 0.004 0.000 0.823 431 S HN 0.131 nan 8.310 nan 0.000 0.469 432 V N 2.149 121.935 119.914 -0.213 0.000 2.307 432 V HA -0.070 4.039 4.120 -0.018 0.000 0.245 432 V C 2.610 178.660 176.094 -0.073 0.000 1.045 432 V CA 1.773 63.943 62.300 -0.217 0.000 1.024 432 V CB -0.826 30.762 31.823 -0.392 0.000 0.651 432 V HN 0.483 nan 8.190 nan 0.000 0.449 433 L N -0.756 120.446 121.223 -0.035 0.000 2.083 433 L HA -0.165 4.164 4.340 -0.018 0.000 0.209 433 L C 2.350 179.253 176.870 0.055 0.000 1.083 433 L CA 1.541 56.398 54.840 0.028 0.000 0.752 433 L CB -0.506 41.570 42.059 0.028 0.000 0.899 433 L HN 0.278 nan 8.230 nan 0.000 0.433 434 I N 0.023 120.635 120.570 0.069 0.000 2.179 434 I HA -0.276 3.884 4.170 -0.018 0.000 0.242 434 I C 2.837 178.970 176.117 0.027 0.000 1.088 434 I CA 1.206 62.544 61.300 0.064 0.000 1.357 434 I CB -0.434 37.607 38.000 0.069 0.000 1.051 434 I HN 0.185 nan 8.210 nan 0.000 0.409 435 A N 0.751 123.573 122.820 0.003 0.000 1.908 435 A HA -0.198 4.111 4.320 -0.018 0.000 0.218 435 A C 2.268 179.850 177.584 -0.002 0.000 1.181 435 A CA 1.646 53.678 52.037 -0.010 0.000 0.627 435 A CB -0.517 18.464 19.000 -0.031 0.000 0.818 435 A HN 0.387 nan 8.150 nan 0.000 0.445 436 R N -1.360 119.142 120.500 0.003 0.000 2.334 436 R HA 0.097 4.426 4.340 -0.018 0.000 0.216 436 R C -0.180 176.131 176.300 0.019 0.000 0.905 436 R CA 0.471 56.576 56.100 0.009 0.000 1.064 436 R CB 0.079 30.386 30.300 0.012 0.000 1.046 436 R HN 0.455 nan 8.270 nan 0.000 0.508 437 D N 1.521 121.937 120.400 0.027 0.000 2.697 437 D HA -0.190 4.439 4.640 -0.018 0.000 0.238 437 D C -0.243 176.083 176.300 0.043 0.000 1.152 437 D CA 0.919 54.940 54.000 0.035 0.000 0.666 437 D CB -0.663 40.152 40.800 0.025 0.000 1.037 437 D HN 0.379 nan 8.370 nan 0.000 0.423 438 Q N -0.378 119.456 119.800 0.056 0.000 2.135 438 Q HA 0.281 4.610 4.340 -0.018 0.000 0.222 438 Q C 2.003 178.054 176.000 0.085 0.000 0.808 438 Q CA -0.363 55.479 55.803 0.065 0.000 1.049 438 Q CB 0.503 29.283 28.738 0.069 0.000 1.168 438 Q HN 0.429 nan 8.270 nan 0.000 0.483 439 L N 0.776 122.057 121.223 0.097 0.000 2.081 439 L HA -0.209 4.121 4.340 -0.018 0.000 0.212 439 L C 1.796 178.738 176.870 0.120 0.000 1.080 439 L CA 1.166 56.085 54.840 0.131 0.000 0.754 439 L CB 0.010 42.166 42.059 0.161 0.000 0.893 439 L HN 0.276 nan 8.230 nan 0.000 0.433 440 E N -0.346 119.911 120.200 0.094 0.000 2.478 440 E HA 0.012 4.351 4.350 -0.018 0.000 0.194 440 E C 0.305 176.950 176.600 0.074 0.000 1.045 440 E CA 0.200 56.650 56.400 0.083 0.000 0.868 440 E CB 0.131 29.870 29.700 0.066 0.000 0.885 440 E HN 0.579 nan 8.360 nan 0.000 0.505 441 Q N 0.761 120.606 119.800 0.075 0.000 2.295 441 Q HA 0.423 4.752 4.340 -0.018 0.000 0.259 441 Q C -0.250 175.792 176.000 0.071 0.000 0.976 441 Q CA -0.395 55.449 55.803 0.068 0.000 0.923 441 Q CB 1.407 30.183 28.738 0.063 0.000 1.185 441 Q HN 0.009 nan 8.270 nan 0.000 0.410 442 A N 3.971 126.830 122.820 0.064 0.000 2.445 442 A HA 0.399 4.709 4.320 -0.018 0.000 0.242 442 A C -0.391 177.223 177.584 0.050 0.000 1.075 442 A CA -0.048 52.024 52.037 0.058 0.000 0.777 442 A CB 0.327 19.366 19.000 0.066 0.000 1.013 442 A HN 0.736 nan 8.150 nan 0.000 0.493 443 L N 1.739 122.970 121.223 0.014 0.000 2.370 443 L HA 0.356 4.685 4.340 -0.018 0.000 0.266 443 L C -0.529 176.309 176.870 -0.053 0.000 1.002 443 L CA -1.073 53.756 54.840 -0.020 0.000 0.818 443 L CB 1.987 43.989 42.059 -0.095 0.000 1.325 443 L HN 0.626 nan 8.230 nan 0.000 0.418 444 N N 1.416 120.088 118.700 -0.047 0.000 2.488 444 N HA 0.475 5.205 4.740 -0.018 0.000 0.274 444 N C -0.635 174.777 175.510 -0.163 0.000 1.111 444 N CA -0.267 52.748 53.050 -0.059 0.000 0.974 444 N CB 1.252 39.715 38.487 -0.039 0.000 1.089 444 N HN 0.683 nan 8.380 nan 0.000 0.465 445 C N -0.333 118.871 119.300 -0.159 0.000 3.323 445 C HA 0.613 5.063 4.460 -0.018 0.000 0.324 445 C C -0.462 174.441 174.990 -0.146 0.000 1.428 445 C CA -0.998 57.891 59.018 -0.215 0.000 1.368 445 C CB 1.280 28.826 27.740 -0.323 0.000 1.731 445 C HN 0.612 nan 8.230 nan 0.000 0.455 446 E N 0.201 120.312 120.200 -0.148 0.000 2.195 446 E HA 0.733 5.072 4.350 -0.018 0.000 0.271 446 E C -1.248 175.256 176.600 -0.160 0.000 0.923 446 E CA -0.456 55.884 56.400 -0.101 0.000 0.790 446 E CB 2.013 31.676 29.700 -0.062 0.000 1.155 446 E HN 0.606 nan 8.360 nan 0.000 0.402 447 I N 3.331 123.801 120.570 -0.167 0.000 2.468 447 I HA 0.135 4.295 4.170 -0.018 0.000 0.285 447 I C -1.007 175.006 176.117 -0.175 0.000 1.039 447 I CA -0.812 60.249 61.300 -0.399 0.000 1.074 447 I CB 0.949 38.357 38.000 -0.986 0.000 1.228 447 I HN 0.620 nan 8.210 nan 0.000 0.436 448 Y N 5.108 125.353 120.300 -0.091 0.000 3.225 448 Y HA -0.258 4.282 4.550 -0.016 0.000 0.211 448 Y C 1.469 177.277 175.900 -0.153 0.000 1.223 448 Y CA 1.119 59.151 58.100 -0.113 0.000 1.284 448 Y CB -2.011 36.353 38.460 -0.159 0.000 1.367 448 Y HN 0.988 nan 8.280 nan 0.000 0.566 449 G N -2.318 106.517 108.800 0.059 0.000 2.241 449 G HA2 0.003 3.952 3.960 -0.018 0.000 0.244 449 G HA3 0.003 3.952 3.960 -0.018 0.000 0.244 449 G C 0.401 175.298 174.900 -0.005 0.000 0.998 449 G CA 0.076 45.187 45.100 0.019 0.000 0.621 449 G HN 1.552 nan 8.290 nan 0.000 0.519 450 A N -0.554 122.253 122.820 -0.021 0.000 2.306 450 A HA 0.665 4.975 4.320 -0.018 0.000 0.314 450 A C 0.561 177.976 177.584 -0.282 0.000 1.164 450 A CA 0.368 52.262 52.037 -0.238 0.000 0.822 450 A CB 1.113 19.867 19.000 -0.410 0.000 1.130 450 A HN 1.515 nan 8.150 nan 0.000 0.496 451 C N 2.646 121.725 119.300 -0.368 0.000 2.347 451 C HA 0.736 5.186 4.460 -0.018 0.000 0.353 451 C C -0.852 173.782 174.990 -0.593 0.000 1.273 451 C CA -0.422 58.452 59.018 -0.241 0.000 1.861 451 C CB -1.497 26.294 27.740 0.085 0.000 2.420 451 C HN 0.657 nan 8.230 nan 0.000 0.542 452 Y N 2.755 122.860 120.300 -0.326 0.000 2.524 452 Y HA 0.461 5.000 4.550 -0.018 0.000 0.344 452 Y C 0.477 176.245 175.900 -0.221 0.000 1.012 452 Y CA -0.404 57.471 58.100 -0.375 0.000 1.068 452 Y CB 1.744 39.925 38.460 -0.465 0.000 1.249 452 Y HN 0.575 nan 8.280 nan 0.000 0.468 453 S N 3.333 119.033 115.700 0.000 0.000 2.422 453 S HA 0.663 5.122 4.470 -0.018 0.000 0.298 453 S C -0.943 173.706 174.600 0.082 0.000 1.118 453 S CA -0.337 57.901 58.200 0.064 0.000 1.083 453 S CB -0.465 62.805 63.200 0.117 0.000 0.971 453 S HN 0.509 nan 8.310 nan 0.000 0.478 454 I N 3.896 124.489 120.570 0.039 0.000 2.545 454 I HA 0.357 4.517 4.170 -0.018 0.000 0.292 454 I C -0.347 175.793 176.117 0.040 0.000 1.040 454 I CA -0.715 60.621 61.300 0.059 0.000 1.068 454 I CB 2.313 40.322 38.000 0.015 0.000 1.251 454 I HN 0.544 nan 8.210 nan 0.000 0.424 455 E N 6.893 127.137 120.200 0.074 0.000 2.167 455 E HA 0.188 4.527 4.350 -0.018 0.000 0.284 455 E C -1.811 174.845 176.600 0.094 0.000 1.016 455 E CA -1.562 54.884 56.400 0.076 0.000 0.817 455 E CB 1.171 30.921 29.700 0.083 0.000 1.080 455 E HN 0.323 nan 8.360 nan 0.000 0.397 456 P HA -0.186 nan 4.420 nan 0.000 0.217 456 P C 0.927 178.379 177.300 0.254 0.000 1.148 456 P CA 1.085 64.259 63.100 0.123 0.000 0.828 456 P CB 0.217 31.949 31.700 0.053 0.000 0.783 457 L N -0.859 120.502 121.223 0.231 0.000 2.450 457 L HA -0.120 4.209 4.340 -0.018 0.000 0.224 457 L C 1.127 178.101 176.870 0.174 0.000 1.149 457 L CA 1.091 56.079 54.840 0.247 0.000 0.816 457 L CB -0.668 41.500 42.059 0.183 0.000 0.932 457 L HN -0.034 nan 8.230 nan 0.000 0.449 458 D N -0.538 119.950 120.400 0.147 0.000 2.339 458 D HA 0.048 4.678 4.640 -0.018 0.000 0.217 458 D C 2.155 178.526 176.300 0.120 0.000 1.050 458 D CA 0.189 54.248 54.000 0.099 0.000 0.856 458 D CB 0.378 41.222 40.800 0.073 0.000 0.922 458 D HN 0.268 nan 8.370 nan 0.000 0.518 459 L N 0.959 122.298 121.223 0.192 0.000 2.012 459 L HA -0.153 4.177 4.340 -0.018 0.000 0.210 459 L C -0.465 176.522 176.870 0.196 0.000 1.073 459 L CA 1.615 56.589 54.840 0.223 0.000 0.748 459 L CB -1.323 40.939 42.059 0.337 0.000 0.891 459 L HN 0.053 nan 8.230 nan 0.000 0.431 460 P HA -0.113 nan 4.420 nan 0.000 0.215 460 P C -1.417 175.941 177.300 0.095 0.000 1.157 460 P CA 1.502 64.650 63.100 0.080 0.000 0.863 460 P CB -1.097 30.475 31.700 -0.213 0.000 0.787 461 P HA -0.100 nan 4.420 nan 0.000 0.218 461 P C 1.659 178.960 177.300 0.002 0.000 1.149 461 P CA 1.313 64.396 63.100 -0.028 0.000 0.817 461 P CB -0.424 31.236 31.700 -0.066 0.000 0.785 462 I N -0.476 120.108 120.570 0.024 0.000 2.179 462 I HA -0.230 3.929 4.170 -0.018 0.000 0.242 462 I C 2.579 178.737 176.117 0.070 0.000 1.088 462 I CA 1.454 62.761 61.300 0.012 0.000 1.357 462 I CB -0.567 37.487 38.000 0.089 0.000 1.051 462 I HN -0.176 nan 8.210 nan 0.000 0.409 463 I N 0.214 120.881 120.570 0.162 0.000 2.226 463 I HA -0.335 3.824 4.170 -0.018 0.000 0.245 463 I C 2.704 178.861 176.117 0.067 0.000 1.100 463 I CA 1.417 62.822 61.300 0.175 0.000 1.374 463 I CB -0.437 37.669 38.000 0.176 0.000 1.057 463 I HN 0.360 nan 8.210 nan 0.000 0.413 464 Q N 0.920 120.800 119.800 0.135 0.000 2.084 464 Q HA -0.223 4.107 4.340 -0.018 0.000 0.202 464 Q C 2.421 178.421 176.000 0.001 0.000 0.978 464 Q CA 1.398 57.253 55.803 0.088 0.000 0.844 464 Q CB 0.050 28.888 28.738 0.166 0.000 0.898 464 Q HN 0.321 nan 8.270 nan 0.000 0.426 465 R N 0.081 120.565 120.500 -0.027 0.000 2.081 465 R HA -0.083 4.246 4.340 -0.018 0.000 0.235 465 R C 2.278 178.507 176.300 -0.118 0.000 1.131 465 R CA 1.127 57.180 56.100 -0.078 0.000 0.960 465 R CB -0.445 29.783 30.300 -0.120 0.000 0.856 465 R HN 0.390 nan 8.270 nan 0.000 0.436 466 L N -1.145 119.978 121.223 -0.167 0.000 2.249 466 L HA -0.017 4.312 4.340 -0.018 0.000 0.207 466 L C 1.806 178.385 176.870 -0.486 0.000 1.090 466 L CA 0.824 55.449 54.840 -0.358 0.000 0.802 466 L CB -0.178 41.590 42.059 -0.485 0.000 0.947 466 L HN 0.219 nan 8.230 nan 0.000 0.453 467 H N -0.910 118.090 119.070 -0.117 0.000 3.046 467 H HA 0.329 4.875 4.556 -0.018 0.000 0.262 467 H C 0.884 176.129 175.328 -0.138 0.000 1.044 467 H CA 0.748 56.714 56.048 -0.138 0.000 1.209 467 H CB 1.108 30.758 29.762 -0.187 0.000 1.507 467 H HN 0.251 nan 8.280 nan 0.000 0.507 468 G N 1.239 110.021 108.800 -0.030 0.000 2.746 468 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.685 468 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.685 468 G C 0.421 175.283 174.900 -0.064 0.000 1.350 468 G CA -0.101 44.983 45.100 -0.028 0.000 0.837 468 G HN 0.176 nan 8.290 nan 0.000 0.564 469 L N 1.441 122.684 121.223 0.033 0.000 2.127 469 L HA -0.005 4.324 4.340 -0.018 0.000 0.211 469 L C 3.151 180.062 176.870 0.068 0.000 1.089 469 L CA 3.262 58.190 54.840 0.147 0.000 0.757 469 L CB -0.657 41.512 42.059 0.183 0.000 0.899 469 L HN 1.335 nan 8.230 nan 0.000 0.434 470 S N -1.324 114.369 115.700 -0.012 0.000 2.474 470 S HA -0.095 4.365 4.470 -0.018 0.000 0.235 470 S C 2.108 176.635 174.600 -0.121 0.000 0.997 470 S CA 0.642 58.825 58.200 -0.028 0.000 0.949 470 S CB -0.705 62.474 63.200 -0.035 0.000 0.766 470 S HN 0.413 nan 8.310 nan 0.000 0.517 471 A N 0.883 123.532 122.820 -0.285 0.000 2.076 471 A HA 0.102 4.412 4.320 -0.018 0.000 0.220 471 A C 1.438 178.793 177.584 -0.382 0.000 1.160 471 A CA 1.084 52.859 52.037 -0.437 0.000 0.653 471 A CB -0.867 17.758 19.000 -0.625 0.000 0.801 471 A HN 0.623 nan 8.150 nan 0.000 0.455 472 F N -0.175 119.801 119.950 0.043 0.000 2.693 472 F HA 0.161 4.678 4.527 -0.017 0.000 0.303 472 F C 1.582 177.431 175.800 0.082 0.000 1.097 472 F CA 0.549 58.598 58.000 0.082 0.000 1.330 472 F CB 0.148 39.231 39.000 0.139 0.000 1.067 472 F HN 0.236 nan 8.300 nan 0.000 0.565 473 S N -1.554 114.241 115.700 0.158 0.000 2.993 473 S HA 0.303 4.762 4.470 -0.018 0.000 0.257 473 S C -0.058 174.596 174.600 0.090 0.000 0.997 473 S CA -0.405 57.874 58.200 0.132 0.000 1.191 473 S CB -0.699 62.570 63.200 0.115 0.000 1.143 473 S HN 0.057 nan 8.310 nan 0.000 0.655 474 L N 3.244 124.461 121.223 -0.010 0.000 2.485 474 L HA 0.421 4.750 4.340 -0.018 0.000 0.275 474 L C 0.673 177.491 176.870 -0.088 0.000 1.207 474 L CA 0.186 54.934 54.840 -0.154 0.000 0.855 474 L CB 0.064 41.868 42.059 -0.425 0.000 1.114 474 L HN 0.681 nan 8.230 nan 0.000 0.485 475 H N -1.706 117.172 119.070 -0.320 0.000 2.928 475 H HA 0.391 4.936 4.556 -0.018 0.000 0.285 475 H C -0.224 174.970 175.328 -0.224 0.000 1.438 475 H CA -0.752 55.173 56.048 -0.204 0.000 1.176 475 H CB 1.060 30.807 29.762 -0.025 0.000 1.864 475 H HN 0.389 nan 8.280 nan 0.000 0.567 476 S N -0.450 115.164 115.700 -0.144 0.000 3.524 476 S HA -0.244 4.215 4.470 -0.018 0.000 0.377 476 S C -0.620 173.955 174.600 -0.042 0.000 0.949 476 S CA 0.570 58.699 58.200 -0.119 0.000 1.264 476 S CB -2.486 60.502 63.200 -0.353 0.000 0.918 476 S HN 0.493 nan 8.310 nan 0.000 0.517 477 Y N 1.723 122.040 120.300 0.029 0.000 2.335 477 Y HA 0.289 4.828 4.550 -0.018 0.000 0.348 477 Y C 1.453 177.399 175.900 0.076 0.000 1.280 477 Y CA 0.393 58.529 58.100 0.059 0.000 1.504 477 Y CB 0.358 38.847 38.460 0.049 0.000 1.366 477 Y HN 0.526 nan 8.280 nan 0.000 0.621 478 S N 1.758 117.615 115.700 0.261 0.000 2.593 478 S HA 0.141 4.600 4.470 -0.018 0.000 0.269 478 S C -1.876 172.800 174.600 0.127 0.000 1.334 478 S CA -1.131 57.160 58.200 0.152 0.000 1.015 478 S CB 1.187 64.454 63.200 0.110 0.000 0.912 478 S HN 0.468 nan 8.310 nan 0.000 0.541 479 P HA 0.014 nan 4.420 nan 0.000 0.216 479 P C 1.691 179.024 177.300 0.055 0.000 1.153 479 P CA 1.717 64.857 63.100 0.066 0.000 0.848 479 P CB -0.654 31.076 31.700 0.049 0.000 0.787 480 G N 0.164 108.993 108.800 0.049 0.000 2.418 480 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.217 480 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.217 480 G C 1.700 176.622 174.900 0.036 0.000 1.158 480 G CA 0.919 46.038 45.100 0.033 0.000 0.771 480 G HN 0.285 nan 8.290 nan 0.000 0.545 481 E N 0.645 120.885 120.200 0.067 0.000 2.047 481 E HA -0.029 4.310 4.350 -0.018 0.000 0.191 481 E C 2.446 179.079 176.600 0.056 0.000 0.987 481 E CA 0.701 57.151 56.400 0.083 0.000 0.799 481 E CB -0.397 29.407 29.700 0.173 0.000 0.752 481 E HN 0.472 nan 8.360 nan 0.000 0.449 482 I N 0.974 121.583 120.570 0.064 0.000 2.163 482 I HA -0.323 3.836 4.170 -0.018 0.000 0.243 482 I C 1.913 178.043 176.117 0.021 0.000 1.085 482 I CA 1.225 62.547 61.300 0.036 0.000 1.347 482 I CB -0.463 37.573 38.000 0.059 0.000 1.044 482 I HN 0.181 nan 8.210 nan 0.000 0.408 483 N N 0.649 119.364 118.700 0.024 0.000 2.120 483 N HA -0.202 4.528 4.740 -0.018 0.000 0.188 483 N C 1.889 177.397 175.510 -0.004 0.000 1.024 483 N CA 1.173 54.231 53.050 0.013 0.000 0.852 483 N CB -0.452 38.044 38.487 0.016 0.000 1.003 483 N HN 0.343 nan 8.380 nan 0.000 0.424 484 R N 0.876 121.368 120.500 -0.013 0.000 2.073 484 R HA -0.044 4.285 4.340 -0.018 0.000 0.234 484 R C 1.935 178.193 176.300 -0.070 0.000 1.134 484 R CA 1.032 57.105 56.100 -0.044 0.000 0.952 484 R CB -0.209 30.057 30.300 -0.056 0.000 0.850 484 R HN -0.039 nan 8.270 nan 0.000 0.433 485 V N 1.090 120.968 119.914 -0.060 0.000 2.287 485 V HA -0.260 3.850 4.120 -0.018 0.000 0.248 485 V C 2.493 178.561 176.094 -0.043 0.000 1.053 485 V CA 2.007 64.264 62.300 -0.072 0.000 1.027 485 V CB -0.875 30.931 31.823 -0.028 0.000 0.646 485 V HN 0.578 nan 8.190 nan 0.000 0.447 486 A N 0.014 122.826 122.820 -0.015 0.000 1.908 486 A HA -0.175 4.134 4.320 -0.018 0.000 0.218 486 A C 2.429 180.014 177.584 0.001 0.000 1.181 486 A CA 2.334 54.374 52.037 0.005 0.000 0.627 486 A CB -0.867 18.143 19.000 0.016 0.000 0.818 486 A HN 0.603 nan 8.150 nan 0.000 0.445 487 A N -1.187 121.628 122.820 -0.009 0.000 1.902 487 A HA -0.208 4.101 4.320 -0.018 0.000 0.217 487 A C 2.413 179.990 177.584 -0.012 0.000 1.181 487 A CA 1.723 53.756 52.037 -0.006 0.000 0.623 487 A CB -1.426 17.567 19.000 -0.011 0.000 0.818 487 A HN 0.855 nan 8.150 nan 0.000 0.443 488 C N -0.267 119.008 119.300 -0.041 0.000 2.429 488 C HA -0.044 4.405 4.460 -0.018 0.000 0.277 488 C C 2.628 177.601 174.990 -0.029 0.000 1.262 488 C CA 1.184 60.168 59.018 -0.056 0.000 1.733 488 C CB -1.539 26.125 27.740 -0.127 0.000 2.010 488 C HN 0.581 nan 8.230 nan 0.000 0.483 489 L N 0.303 121.516 121.223 -0.017 0.000 2.056 489 L HA -0.101 4.228 4.340 -0.018 0.000 0.207 489 L C 3.027 179.901 176.870 0.007 0.000 1.078 489 L CA 1.606 56.451 54.840 0.008 0.000 0.749 489 L CB -0.885 41.201 42.059 0.046 0.000 0.901 489 L HN 0.349 nan 8.230 nan 0.000 0.433 490 R N 0.485 120.998 120.500 0.022 0.000 2.081 490 R HA -0.205 4.124 4.340 -0.018 0.000 0.235 490 R C 2.364 178.713 176.300 0.083 0.000 1.131 490 R CA 1.613 57.739 56.100 0.044 0.000 0.960 490 R CB -0.297 30.031 30.300 0.046 0.000 0.856 490 R HN 0.313 nan 8.270 nan 0.000 0.436 491 K N 1.112 121.555 120.400 0.073 0.000 2.026 491 K HA -0.112 4.198 4.320 -0.018 0.000 0.208 491 K C 1.857 178.581 176.600 0.207 0.000 1.048 491 K CA 1.266 57.624 56.287 0.119 0.000 0.929 491 K CB -0.016 32.521 32.500 0.062 0.000 0.713 491 K HN 0.128 nan 8.250 nan 0.000 0.439 492 L N -0.007 121.260 121.223 0.074 0.000 2.554 492 L HA 0.132 4.462 4.340 -0.018 0.000 0.226 492 L C 0.774 177.484 176.870 -0.267 0.000 1.137 492 L CA 0.423 55.279 54.840 0.028 0.000 0.863 492 L CB 0.050 42.113 42.059 0.006 0.000 0.985 492 L HN 0.629 nan 8.230 nan 0.000 0.451 493 G N 1.056 109.540 108.800 -0.526 0.000 2.272 493 G HA2 -0.223 3.727 3.960 -0.018 0.000 0.280 493 G HA3 -0.223 3.727 3.960 -0.018 0.000 0.280 493 G C -0.115 174.617 174.900 -0.280 0.000 1.067 493 G CA 0.024 44.639 45.100 -0.809 0.000 0.902 493 G HN 0.098 nan 8.290 nan 0.000 0.500 494 V N 0.670 120.526 119.914 -0.097 0.000 2.481 494 V HA 0.459 4.568 4.120 -0.018 0.000 0.286 494 V C -1.210 174.960 176.094 0.126 0.000 1.042 494 V CA -1.647 60.698 62.300 0.075 0.000 0.928 494 V CB 1.673 33.577 31.823 0.135 0.000 0.986 494 V HN 0.202 nan 8.190 nan 0.000 0.462 495 P HA 0.145 nan 4.420 nan 0.000 0.268 495 P C -2.512 174.904 177.300 0.193 0.000 1.208 495 P CA -0.740 62.367 63.100 0.012 0.000 0.777 495 P CB -0.149 31.336 31.700 -0.357 0.000 0.875 496 P HA 0.071 nan 4.420 nan 0.000 0.272 496 P C 0.841 178.317 177.300 0.294 0.000 1.230 496 P CA 0.009 63.213 63.100 0.174 0.000 0.788 496 P CB 0.654 32.412 31.700 0.097 0.000 0.949 497 L N 0.418 121.809 121.223 0.279 0.000 2.127 497 L HA -0.187 4.143 4.340 -0.018 0.000 0.211 497 L C 2.609 179.663 176.870 0.307 0.000 1.089 497 L CA 1.493 56.525 54.840 0.319 0.000 0.757 497 L CB -0.635 41.516 42.059 0.153 0.000 0.899 497 L HN 0.345 nan 8.230 nan 0.000 0.434 498 R N 0.046 120.669 120.500 0.205 0.000 2.148 498 R HA -0.047 4.283 4.340 -0.018 0.000 0.227 498 R C 2.285 178.690 176.300 0.176 0.000 1.103 498 R CA 1.268 57.469 56.100 0.169 0.000 0.983 498 R CB -0.653 29.716 30.300 0.115 0.000 0.874 498 R HN 0.375 nan 8.270 nan 0.000 0.451 499 A N -0.226 122.676 122.820 0.137 0.000 1.898 499 A HA -0.137 4.172 4.320 -0.018 0.000 0.216 499 A C 1.918 179.524 177.584 0.036 0.000 1.181 499 A CA 0.867 52.927 52.037 0.039 0.000 0.620 499 A CB -0.818 18.102 19.000 -0.134 0.000 0.819 499 A HN 0.384 nan 8.150 nan 0.000 0.442 500 W N -0.137 121.264 121.300 0.168 0.000 2.374 500 W HA -0.105 4.545 4.660 -0.017 0.000 0.288 500 W C 2.516 179.223 176.519 0.312 0.000 1.218 500 W CA 1.462 58.942 57.345 0.224 0.000 1.245 500 W CB -0.075 29.520 29.460 0.226 0.000 1.126 500 W HN 0.321 nan 8.180 nan 0.000 0.545 501 R N -0.365 120.439 120.500 0.506 0.000 2.075 501 R HA -0.166 4.163 4.340 -0.018 0.000 0.232 501 R C 1.812 178.181 176.300 0.115 0.000 1.126 501 R CA 1.988 58.318 56.100 0.383 0.000 0.963 501 R CB -0.706 29.777 30.300 0.305 0.000 0.858 501 R HN 0.272 nan 8.270 nan 0.000 0.435 502 H N -0.595 118.531 119.070 0.093 0.000 2.321 502 H HA -0.120 4.425 4.556 -0.018 0.000 0.300 502 H C 2.320 177.634 175.328 -0.024 0.000 1.087 502 H CA 2.101 58.153 56.048 0.007 0.000 1.319 502 H CB 0.081 29.836 29.762 -0.013 0.000 1.379 502 H HN 0.137 nan 8.280 nan 0.000 0.501 503 R N 0.433 121.016 120.500 0.137 0.000 2.081 503 R HA -0.125 4.204 4.340 -0.018 0.000 0.235 503 R C 2.377 178.682 176.300 0.008 0.000 1.131 503 R CA 1.183 57.315 56.100 0.054 0.000 0.960 503 R CB -0.245 30.078 30.300 0.039 0.000 0.856 503 R HN 0.326 nan 8.270 nan 0.000 0.436 504 A N 0.933 123.778 122.820 0.042 0.000 1.933 504 A HA -0.159 4.150 4.320 -0.018 0.000 0.218 504 A C 2.128 179.478 177.584 -0.390 0.000 1.175 504 A CA 1.427 53.327 52.037 -0.228 0.000 0.628 504 A CB -0.446 18.476 19.000 -0.130 0.000 0.814 504 A HN 0.369 nan 8.150 nan 0.000 0.444 505 R N -0.304 120.057 120.500 -0.231 0.000 2.105 505 R HA -0.087 4.242 4.340 -0.018 0.000 0.239 505 R C 2.474 178.670 176.300 -0.173 0.000 1.135 505 R CA 1.601 57.579 56.100 -0.203 0.000 0.967 505 R CB -0.337 29.896 30.300 -0.111 0.000 0.861 505 R HN 0.521 nan 8.270 nan 0.000 0.442 506 S N 0.195 115.817 115.700 -0.130 0.000 2.357 506 S HA -0.076 4.383 4.470 -0.018 0.000 0.221 506 S C 2.122 176.631 174.600 -0.153 0.000 1.031 506 S CA 1.055 59.189 58.200 -0.110 0.000 0.982 506 S CB -0.096 63.061 63.200 -0.071 0.000 0.853 506 S HN 0.058 nan 8.310 nan 0.000 0.458 507 V N 2.324 122.104 119.914 -0.223 0.000 2.287 507 V HA -0.226 3.883 4.120 -0.018 0.000 0.248 507 V C 2.530 178.425 176.094 -0.332 0.000 1.053 507 V CA 2.072 64.207 62.300 -0.275 0.000 1.027 507 V CB -0.674 30.906 31.823 -0.405 0.000 0.646 507 V HN 0.412 nan 8.190 nan 0.000 0.447 508 R N 0.294 120.515 120.500 -0.464 0.000 2.083 508 R HA -0.188 4.141 4.340 -0.018 0.000 0.237 508 R C 2.302 178.510 176.300 -0.153 0.000 1.137 508 R CA 1.806 57.724 56.100 -0.304 0.000 0.951 508 R CB -0.495 29.637 30.300 -0.279 0.000 0.851 508 R HN 0.477 nan 8.270 nan 0.000 0.434 509 A N 1.177 123.913 122.820 -0.140 0.000 1.908 509 A HA -0.186 4.124 4.320 -0.018 0.000 0.218 509 A C 2.198 179.745 177.584 -0.063 0.000 1.181 509 A CA 1.636 53.620 52.037 -0.087 0.000 0.627 509 A CB -0.444 18.510 19.000 -0.077 0.000 0.818 509 A HN 0.418 nan 8.150 nan 0.000 0.445 510 R N -0.465 119.997 120.500 -0.064 0.000 2.081 510 R HA -0.013 4.316 4.340 -0.018 0.000 0.235 510 R C 2.066 178.358 176.300 -0.013 0.000 1.131 510 R CA 1.452 57.533 56.100 -0.032 0.000 0.960 510 R CB -0.572 29.714 30.300 -0.024 0.000 0.856 510 R HN 0.493 nan 8.270 nan 0.000 0.436 511 L N 0.637 121.847 121.223 -0.020 0.000 2.046 511 L HA -0.187 4.142 4.340 -0.018 0.000 0.208 511 L C 2.395 179.266 176.870 0.002 0.000 1.077 511 L CA 1.224 56.068 54.840 0.006 0.000 0.747 511 L CB -0.499 41.556 42.059 -0.008 0.000 0.896 511 L HN 0.189 nan 8.230 nan 0.000 0.432 512 L N -0.276 120.936 121.223 -0.018 0.000 2.079 512 L HA -0.217 4.113 4.340 -0.018 0.000 0.210 512 L C 2.829 179.694 176.870 -0.008 0.000 1.081 512 L CA 1.637 56.467 54.840 -0.016 0.000 0.752 512 L CB -0.638 41.401 42.059 -0.032 0.000 0.896 512 L HN 0.430 nan 8.230 nan 0.000 0.433 513 S N -0.392 115.302 115.700 -0.010 0.000 2.474 513 S HA -0.122 4.338 4.470 -0.018 0.000 0.235 513 S C 1.907 176.510 174.600 0.005 0.000 0.997 513 S CA 0.475 58.672 58.200 -0.005 0.000 0.949 513 S CB -0.253 62.942 63.200 -0.009 0.000 0.766 513 S HN 0.423 nan 8.310 nan 0.000 0.517 514 R N 1.070 121.579 120.500 0.014 0.000 2.276 514 R HA 0.308 4.637 4.340 -0.018 0.000 0.196 514 R C 1.520 177.834 176.300 0.024 0.000 0.961 514 R CA 0.327 56.442 56.100 0.024 0.000 1.024 514 R CB -0.593 29.731 30.300 0.040 0.000 0.940 514 R HN 0.540 nan 8.270 nan 0.000 0.480 515 G N 0.368 109.179 108.800 0.019 0.000 2.749 515 G HA2 -0.130 3.819 3.960 -0.018 0.000 0.242 515 G HA3 -0.130 3.819 3.960 -0.018 0.000 0.242 515 G C 0.489 175.405 174.900 0.027 0.000 1.364 515 G CA -0.250 44.862 45.100 0.019 0.000 0.888 515 G HN 0.614 nan 8.290 nan 0.000 0.566 516 G N -0.936 107.878 108.800 0.025 0.000 2.566 516 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.280 516 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.280 516 G C 1.167 176.086 174.900 0.032 0.000 1.225 516 G CA 1.351 46.467 45.100 0.027 0.000 0.966 516 G HN 1.435 nan 8.290 nan 0.000 0.560 517 R N 0.361 120.884 120.500 0.039 0.000 2.096 517 R HA 0.086 4.415 4.340 -0.018 0.000 0.235 517 R C 3.236 179.573 176.300 0.063 0.000 1.127 517 R CA 1.883 58.010 56.100 0.046 0.000 0.968 517 R CB -0.590 29.745 30.300 0.059 0.000 0.861 517 R HN 0.703 nan 8.270 nan 0.000 0.440 518 A N 1.351 124.216 122.820 0.076 0.000 1.908 518 A HA -0.166 4.144 4.320 -0.018 0.000 0.218 518 A C 2.363 179.973 177.584 0.044 0.000 1.181 518 A CA 1.837 53.925 52.037 0.085 0.000 0.627 518 A CB -0.597 18.458 19.000 0.091 0.000 0.818 518 A HN 0.406 nan 8.150 nan 0.000 0.445 519 A N -0.297 122.545 122.820 0.036 0.000 1.930 519 A HA -0.010 4.299 4.320 -0.018 0.000 0.217 519 A C 2.090 179.696 177.584 0.036 0.000 1.175 519 A CA 1.352 53.404 52.037 0.024 0.000 0.627 519 A CB -0.546 18.465 19.000 0.020 0.000 0.815 519 A HN 0.504 nan 8.150 nan 0.000 0.443 520 I N -0.611 119.989 120.570 0.049 0.000 2.226 520 I HA -0.320 3.840 4.170 -0.018 0.000 0.245 520 I C 2.448 178.602 176.117 0.062 0.000 1.100 520 I CA 0.985 62.338 61.300 0.087 0.000 1.374 520 I CB -0.500 37.500 38.000 0.000 0.000 1.057 520 I HN 0.375 nan 8.210 nan 0.000 0.413 521 C N 0.887 120.183 119.300 -0.007 0.000 2.413 521 C HA -0.141 4.308 4.460 -0.018 0.000 0.276 521 C C 2.995 177.942 174.990 -0.071 0.000 1.236 521 C CA 1.210 60.164 59.018 -0.106 0.000 1.735 521 C CB -1.765 25.848 27.740 -0.212 0.000 2.031 521 C HN 0.675 nan 8.230 nan 0.000 0.474 522 G N -0.063 108.741 108.800 0.007 0.000 2.418 522 G HA2 -0.252 3.697 3.960 -0.018 0.000 0.217 522 G HA3 -0.252 3.697 3.960 -0.018 0.000 0.217 522 G C 1.643 176.570 174.900 0.044 0.000 1.158 522 G CA 1.090 46.243 45.100 0.089 0.000 0.771 522 G HN 0.644 nan 8.290 nan 0.000 0.545 523 K N -0.856 119.535 120.400 -0.015 0.000 2.025 523 K HA -0.046 4.263 4.320 -0.018 0.000 0.207 523 K C 2.179 178.626 176.600 -0.255 0.000 1.049 523 K CA 1.098 57.307 56.287 -0.129 0.000 0.933 523 K CB -0.246 32.170 32.500 -0.140 0.000 0.714 523 K HN 0.439 nan 8.250 nan 0.000 0.438 524 Y N 0.492 120.622 120.300 -0.284 0.000 2.262 524 Y HA 0.027 4.567 4.550 -0.018 0.000 0.295 524 Y C 2.013 177.676 175.900 -0.395 0.000 1.121 524 Y CA 0.582 58.370 58.100 -0.519 0.000 1.144 524 Y CB 0.102 37.979 38.460 -0.970 0.000 1.043 524 Y HN -0.067 nan 8.280 nan 0.000 0.528 525 L N -1.593 119.505 121.223 -0.208 0.000 2.201 525 L HA -0.133 4.197 4.340 -0.018 0.000 0.212 525 L C 0.638 177.242 176.870 -0.442 0.000 1.105 525 L CA 1.270 55.924 54.840 -0.311 0.000 0.775 525 L CB -0.267 41.390 42.059 -0.669 0.000 0.913 525 L HN 0.209 nan 8.230 nan 0.000 0.440 526 F N -1.612 118.301 119.950 -0.062 0.000 2.698 526 F HA 0.180 4.696 4.527 -0.018 0.000 0.304 526 F C 1.621 177.111 175.800 -0.518 0.000 1.108 526 F CA -0.465 57.292 58.000 -0.405 0.000 1.263 526 F CB -0.524 38.252 39.000 -0.373 0.000 1.013 526 F HN -0.080 nan 8.300 nan 0.000 0.532 527 N N 1.137 119.759 118.700 -0.130 0.000 2.205 527 N HA -0.204 4.525 4.740 -0.018 0.000 0.186 527 N C 2.006 177.480 175.510 -0.060 0.000 1.015 527 N CA 1.731 54.719 53.050 -0.102 0.000 0.862 527 N CB -0.225 38.225 38.487 -0.061 0.000 0.986 527 N HN 0.521 nan 8.380 nan 0.000 0.429 528 W N -0.476 120.869 121.300 0.075 0.000 2.421 528 W HA 0.082 4.732 4.660 -0.017 0.000 0.270 528 W C 1.209 177.777 176.519 0.081 0.000 1.233 528 W CA 0.740 58.131 57.345 0.077 0.000 1.226 528 W CB -0.843 28.677 29.460 0.100 0.000 1.121 528 W HN 0.068 nan 8.180 nan 0.000 0.579 529 A N 1.312 123.758 122.820 -0.625 0.000 2.195 529 A HA 0.243 4.553 4.320 -0.018 0.000 0.210 529 A C 1.031 178.452 177.584 -0.272 0.000 1.165 529 A CA 0.861 52.503 52.037 -0.658 0.000 0.806 529 A CB -0.715 17.590 19.000 -1.158 0.000 0.847 529 A HN 0.100 nan 8.150 nan 0.000 0.482 530 V N -4.309 115.488 119.914 -0.195 0.000 2.834 530 V HA 0.486 4.596 4.120 -0.018 0.000 0.313 530 V C 1.168 177.221 176.094 -0.069 0.000 1.060 530 V CA -0.953 61.272 62.300 -0.126 0.000 0.989 530 V CB 1.252 33.001 31.823 -0.122 0.000 1.041 530 V HN 0.269 nan 8.190 nan 0.000 0.459 531 R N 0.776 121.241 120.500 -0.058 0.000 2.057 531 R HA 0.031 4.360 4.340 -0.018 0.000 0.229 531 R C 0.660 176.938 176.300 -0.037 0.000 1.136 531 R CA 1.509 57.586 56.100 -0.038 0.000 0.952 531 R CB -0.263 30.017 30.300 -0.034 0.000 0.848 531 R HN 0.852 nan 8.270 nan 0.000 0.430 532 T N 3.420 117.948 114.554 -0.044 0.000 2.811 532 T HA 0.175 4.514 4.350 -0.018 0.000 0.309 532 T C -0.155 174.512 174.700 -0.054 0.000 1.005 532 T CA -0.421 61.653 62.100 -0.044 0.000 0.955 532 T CB 1.085 69.928 68.868 -0.041 0.000 0.970 532 T HN -0.088 nan 8.240 nan 0.000 0.496 533 K N 3.272 123.641 120.400 -0.051 0.000 2.270 533 K HA 0.345 4.655 4.320 -0.018 0.000 0.276 533 K C 0.399 176.955 176.600 -0.072 0.000 1.023 533 K CA -0.415 55.836 56.287 -0.061 0.000 0.955 533 K CB 1.234 33.707 32.500 -0.045 0.000 0.975 533 K HN 0.503 nan 8.250 nan 0.000 0.471 534 L N 1.542 122.705 121.223 -0.100 0.000 2.453 534 L HA 0.192 4.522 4.340 -0.018 0.000 0.261 534 L C 0.637 177.436 176.870 -0.118 0.000 1.179 534 L CA -0.673 54.096 54.840 -0.117 0.000 0.813 534 L CB 0.195 42.155 42.059 -0.165 0.000 1.110 534 L HN 0.400 nan 8.230 nan 0.000 0.466 535 K N 1.895 122.232 120.400 -0.104 0.000 2.312 535 K HA 0.355 4.665 4.320 -0.018 0.000 0.287 535 K C -1.013 175.507 176.600 -0.134 0.000 1.062 535 K CA 0.026 56.262 56.287 -0.085 0.000 0.934 535 K CB 0.298 32.767 32.500 -0.050 0.000 1.027 535 K HN 0.359 nan 8.250 nan 0.000 0.478 536 L N 5.227 126.376 121.223 -0.124 0.000 2.255 536 L HA 0.344 4.674 4.340 -0.018 0.000 0.289 536 L C 0.268 177.169 176.870 0.052 0.000 1.046 536 L CA -0.785 53.950 54.840 -0.174 0.000 0.816 536 L CB 1.047 42.993 42.059 -0.189 0.000 1.197 536 L HN 0.751 nan 8.230 nan 0.000 0.427 537 T N 0.568 115.189 114.554 0.113 0.000 2.944 537 T HA 0.542 4.881 4.350 -0.018 0.000 0.284 537 T C -2.572 172.261 174.700 0.222 0.000 1.010 537 T CA -2.370 59.816 62.100 0.143 0.000 1.025 537 T CB 1.314 70.236 68.868 0.090 0.000 1.079 537 T HN 0.182 nan 8.240 nan 0.000 0.516 538 P HA 0.159 nan 4.420 nan 0.000 0.264 538 P C -0.467 176.864 177.300 0.052 0.000 1.183 538 P CA 0.019 63.179 63.100 0.100 0.000 0.763 538 P CB 0.090 31.826 31.700 0.060 0.000 0.807 539 I N 2.320 122.866 120.570 -0.041 0.000 2.416 539 I HA 0.072 4.232 4.170 -0.018 0.000 0.288 539 I C 1.616 177.689 176.117 -0.072 0.000 1.051 539 I CA -0.196 61.020 61.300 -0.139 0.000 1.375 539 I CB 1.077 38.878 38.000 -0.332 0.000 1.407 539 I HN 0.433 nan 8.210 nan 0.000 0.516 540 A N 6.124 128.915 122.820 -0.049 0.000 1.851 540 A HA -0.216 4.094 4.320 -0.018 0.000 0.216 540 A C 2.340 179.898 177.584 -0.043 0.000 1.195 540 A CA 1.972 53.990 52.037 -0.032 0.000 0.622 540 A CB -0.768 18.220 19.000 -0.020 0.000 0.831 540 A HN 0.851 nan 8.150 nan 0.000 0.444 541 A N -0.522 122.266 122.820 -0.054 0.000 2.234 541 A HA 0.196 4.505 4.320 -0.018 0.000 0.216 541 A C 2.264 179.810 177.584 -0.064 0.000 1.167 541 A CA 1.781 53.786 52.037 -0.053 0.000 0.698 541 A CB -0.863 18.106 19.000 -0.051 0.000 0.779 541 A HN 1.084 nan 8.150 nan 0.000 0.475 542 A N -0.262 122.517 122.820 -0.069 0.000 1.877 542 A HA 0.080 4.389 4.320 -0.018 0.000 0.216 542 A C 2.355 179.895 177.584 -0.075 0.000 1.186 542 A CA 1.792 53.786 52.037 -0.071 0.000 0.620 542 A CB -1.287 17.680 19.000 -0.056 0.000 0.822 542 A HN 0.786 nan 8.150 nan 0.000 0.443 543 G N -1.478 107.287 108.800 -0.059 0.000 2.509 543 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.218 543 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.218 543 G C 1.594 176.455 174.900 -0.064 0.000 1.124 543 G CA 0.741 45.806 45.100 -0.058 0.000 0.776 543 G HN 0.505 nan 8.290 nan 0.000 0.547 544 R N -0.651 119.810 120.500 -0.064 0.000 2.300 544 R HA 0.286 4.615 4.340 -0.018 0.000 0.199 544 R C 0.297 176.549 176.300 -0.080 0.000 0.920 544 R CA -0.308 55.756 56.100 -0.060 0.000 1.046 544 R CB -0.076 30.197 30.300 -0.045 0.000 0.984 544 R HN 0.237 nan 8.270 nan 0.000 0.493 545 L N 1.795 122.952 121.223 -0.110 0.000 2.410 545 L HA 0.049 4.379 4.340 -0.018 0.000 0.273 545 L C -0.024 176.731 176.870 -0.192 0.000 1.144 545 L CA -0.148 54.598 54.840 -0.157 0.000 0.863 545 L CB 0.607 42.541 42.059 -0.208 0.000 1.140 545 L HN -0.037 nan 8.230 nan 0.000 0.463 546 D N 4.824 125.115 120.400 -0.183 0.000 2.422 546 D HA 0.161 4.790 4.640 -0.018 0.000 0.227 546 D C 0.395 176.496 176.300 -0.332 0.000 1.190 546 D CA 0.013 53.903 54.000 -0.183 0.000 0.905 546 D CB 0.782 41.523 40.800 -0.098 0.000 1.034 546 D HN 0.401 nan 8.370 nan 0.000 0.507 547 L N 2.169 123.137 121.223 -0.426 0.000 2.741 547 L HA 0.157 4.487 4.340 -0.018 0.000 0.237 547 L C 0.702 177.378 176.870 -0.323 0.000 1.178 547 L CA -0.312 54.076 54.840 -0.754 0.000 0.973 547 L CB 0.079 41.667 42.059 -0.786 0.000 1.255 547 L HN 0.118 nan 8.230 nan 0.000 0.498 548 S N 0.904 116.521 115.700 -0.137 0.000 2.575 548 S HA 0.206 4.665 4.470 -0.018 0.000 0.295 548 S C 1.334 175.996 174.600 0.104 0.000 1.267 548 S CA 0.906 59.100 58.200 -0.010 0.000 1.074 548 S CB 0.646 63.838 63.200 -0.013 0.000 0.829 548 S HN 0.720 nan 8.310 nan 0.000 0.497 549 G N 2.534 111.414 108.800 0.134 0.000 2.225 549 G HA2 -0.239 3.711 3.960 -0.018 0.000 0.254 549 G HA3 -0.239 3.711 3.960 -0.018 0.000 0.254 549 G C -0.137 174.950 174.900 0.311 0.000 0.988 549 G CA -0.261 44.944 45.100 0.175 0.000 0.625 549 G HN 0.609 nan 8.290 nan 0.000 0.527 550 W N 0.776 122.057 121.300 -0.032 0.000 2.251 550 W HA 0.609 5.260 4.660 -0.016 0.000 0.327 550 W C 1.148 177.646 176.519 -0.035 0.000 1.361 550 W CA 0.461 57.678 57.345 -0.213 0.000 1.234 550 W CB -0.889 28.400 29.460 -0.284 0.000 1.212 550 W HN 0.362 nan 8.180 nan 0.000 0.557 551 F N 1.281 121.276 119.950 0.075 0.000 2.983 551 F HA -0.351 4.165 4.527 -0.019 0.000 0.288 551 F C 1.368 177.301 175.800 0.222 0.000 0.980 551 F CA 1.181 59.228 58.000 0.079 0.000 0.965 551 F CB -1.512 37.488 39.000 0.000 0.000 0.967 551 F HN 0.422 nan 8.300 nan 0.000 0.800 552 T N -3.369 111.396 114.554 0.352 0.000 2.989 552 T HA 0.737 5.077 4.350 -0.018 0.000 0.250 552 T C 0.545 175.388 174.700 0.239 0.000 0.981 552 T CA 0.482 62.735 62.100 0.255 0.000 0.980 552 T CB 0.818 69.810 68.868 0.206 0.000 1.133 552 T HN 0.917 nan 8.240 nan 0.000 0.489 553 A N 0.110 123.058 122.820 0.214 0.000 2.594 553 A HA 0.816 5.126 4.320 -0.018 0.000 0.291 553 A C -0.154 177.183 177.584 -0.412 0.000 1.105 553 A CA -0.479 51.553 52.037 -0.009 0.000 0.694 553 A CB 1.053 19.929 19.000 -0.207 0.000 1.291 553 A HN 0.607 nan 8.150 nan 0.000 0.410 554 G N -0.955 107.380 108.800 -0.775 0.000 2.348 554 G HA2 0.536 4.485 3.960 -0.018 0.000 0.312 554 G HA3 0.536 4.485 3.960 -0.018 0.000 0.312 554 G C -0.866 173.445 174.900 -0.981 0.000 1.126 554 G CA -0.053 44.235 45.100 -1.352 0.000 0.865 554 G HN 0.579 nan 8.290 nan 0.000 0.474 555 Y N 0.830 120.931 120.300 -0.332 0.000 2.738 555 Y HA 0.269 4.809 4.550 -0.017 0.000 0.249 555 Y C 1.303 177.121 175.900 -0.138 0.000 1.157 555 Y CA -0.806 57.189 58.100 -0.174 0.000 1.189 555 Y CB 0.413 38.793 38.460 -0.134 0.000 1.262 555 Y HN 0.392 nan 8.280 nan 0.000 0.554 556 S N 0.796 116.458 115.700 -0.064 0.000 2.544 556 S HA 0.301 4.761 4.470 -0.018 0.000 0.290 556 S C 1.347 175.964 174.600 0.027 0.000 1.276 556 S CA 1.287 59.482 58.200 -0.009 0.000 1.075 556 S CB 0.212 63.407 63.200 -0.008 0.000 0.849 556 S HN 0.911 nan 8.310 nan 0.000 0.494 557 G N 2.917 111.738 108.800 0.035 0.000 2.205 557 G HA2 -0.242 3.708 3.960 -0.018 0.000 0.261 557 G HA3 -0.242 3.708 3.960 -0.018 0.000 0.261 557 G C 0.777 175.707 174.900 0.049 0.000 0.980 557 G CA 0.247 45.376 45.100 0.049 0.000 0.632 557 G HN 1.048 nan 8.290 nan 0.000 0.533 558 G N -0.164 108.667 108.800 0.052 0.000 3.042 558 G HA2 0.395 4.344 3.960 -0.018 0.000 0.212 558 G HA3 0.395 4.344 3.960 -0.018 0.000 0.212 558 G C 0.472 175.378 174.900 0.011 0.000 1.166 558 G CA 1.168 46.310 45.100 0.071 0.000 0.767 558 G HN 1.188 nan 8.290 nan 0.000 0.546 559 D N -0.318 120.054 120.400 -0.046 0.000 2.705 559 D HA -0.164 4.466 4.640 -0.018 0.000 0.240 559 D C -0.098 176.108 176.300 -0.156 0.000 1.137 559 D CA 0.350 54.283 54.000 -0.112 0.000 0.677 559 D CB -1.216 39.528 40.800 -0.093 0.000 1.049 559 D HN 0.116 nan 8.370 nan 0.000 0.427 560 I N 1.345 121.790 120.570 -0.208 0.000 2.377 560 I HA 0.348 4.508 4.170 -0.018 0.000 0.293 560 I C -0.056 175.827 176.117 -0.391 0.000 0.987 560 I CA -0.757 60.318 61.300 -0.375 0.000 1.185 560 I CB 1.271 38.886 38.000 -0.642 0.000 1.341 560 I HN 0.105 nan 8.210 nan 0.000 0.455 561 Y N 5.942 125.932 120.300 -0.516 0.000 2.331 561 Y HA 0.469 5.008 4.550 -0.018 0.000 0.334 561 Y C -0.528 175.116 175.900 -0.426 0.000 0.960 561 Y CA -0.360 57.476 58.100 -0.441 0.000 1.130 561 Y CB 1.135 39.433 38.460 -0.270 0.000 1.164 561 Y HN 0.618 nan 8.280 nan 0.000 0.458 562 H N 0.000 118.462 119.070 -1.014 0.000 2.539 562 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 562 H CA 0.000 55.566 56.048 -0.803 0.000 1.023 562 H CB 0.000 29.208 29.762 -0.924 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496