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 2q3e_1_I DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS TVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHXXXXXXDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 F N 2.854 122.797 119.950 -0.011 0.000 2.467 2 F HA 0.301 4.830 4.527 0.003 0.000 0.362 2 F C 0.299 176.116 175.800 0.029 0.000 1.090 2 F CA 0.307 58.310 58.000 0.004 0.000 1.202 2 F CB 0.518 39.532 39.000 0.024 0.000 1.113 2 F HN 0.508 nan 8.300 nan 0.000 0.541 3 E N 6.980 126.780 120.200 -0.666 0.000 2.146 3 E HA 0.284 4.636 4.350 0.003 0.000 0.282 3 E C -0.711 175.417 176.600 -0.787 0.000 0.989 3 E CA -0.667 55.429 56.400 -0.508 0.000 0.799 3 E CB 0.740 30.267 29.700 -0.290 0.000 1.088 3 E HN 0.638 nan 8.360 nan 0.000 0.397 4 I N 5.330 125.683 120.570 -0.362 0.000 2.452 4 I HA 0.038 4.209 4.170 0.003 0.000 0.287 4 I C 1.093 177.122 176.117 -0.146 0.000 1.079 4 I CA 0.403 61.600 61.300 -0.172 0.000 1.387 4 I CB 0.658 38.654 38.000 -0.008 0.000 1.404 4 I HN 0.511 nan 8.210 nan 0.000 0.522 5 K N 5.113 125.437 120.400 -0.127 0.000 2.491 5 K HA 0.280 4.601 4.320 0.003 0.000 0.211 5 K C -0.180 176.384 176.600 -0.059 0.000 1.210 5 K CA -0.028 56.203 56.287 -0.092 0.000 1.003 5 K CB 0.801 33.242 32.500 -0.098 0.000 1.009 5 K HN 0.446 nan 8.250 nan 0.000 0.577 6 K N 1.530 121.902 120.400 -0.047 0.000 2.471 6 K HA 0.464 4.786 4.320 0.003 0.000 0.252 6 K C -1.073 175.499 176.600 -0.047 0.000 0.938 6 K CA -0.393 55.870 56.287 -0.040 0.000 0.796 6 K CB 2.421 34.898 32.500 -0.038 0.000 1.161 6 K HN -0.090 nan 8.250 nan 0.000 0.425 7 I N 2.088 122.630 120.570 -0.046 0.000 2.433 7 I HA 0.292 4.464 4.170 0.003 0.000 0.292 7 I C -0.511 175.587 176.117 -0.033 0.000 1.001 7 I CA -1.020 60.245 61.300 -0.059 0.000 1.119 7 I CB 1.776 39.761 38.000 -0.026 0.000 1.289 7 I HN 0.616 nan 8.210 nan 0.000 0.438 8 C N 6.513 125.789 119.300 -0.039 0.000 2.351 8 C HA 0.647 5.109 4.460 0.003 0.000 0.326 8 C C -0.143 174.885 174.990 0.063 0.000 1.272 8 C CA -0.577 58.436 59.018 -0.007 0.000 1.650 8 C CB 0.423 28.149 27.740 -0.023 0.000 2.257 8 C HN 0.951 nan 8.230 nan 0.000 0.505 9 C N 8.106 127.454 119.300 0.079 0.000 2.301 9 C HA 0.616 5.078 4.460 0.003 0.000 0.323 9 C C -0.144 174.890 174.990 0.075 0.000 1.265 9 C CA -0.683 58.421 59.018 0.144 0.000 1.503 9 C CB -0.927 26.881 27.740 0.114 0.000 2.195 9 C HN 0.836 nan 8.230 nan 0.000 0.477 10 I N 6.324 126.954 120.570 0.100 0.000 2.301 10 I HA 0.530 4.702 4.170 0.003 0.000 0.292 10 I C 0.860 177.022 176.117 0.075 0.000 1.046 10 I CA 0.739 62.087 61.300 0.080 0.000 1.282 10 I CB 0.448 38.501 38.000 0.088 0.000 1.409 10 I HN 1.031 nan 8.210 nan 0.000 0.484 11 G N 4.635 113.472 108.800 0.062 0.000 3.353 11 G HA2 0.140 4.102 3.960 0.003 0.000 0.682 11 G HA3 0.140 4.102 3.960 0.003 0.000 0.682 11 G C -0.387 174.547 174.900 0.056 0.000 1.192 11 G CA -0.404 44.732 45.100 0.060 0.000 1.111 11 G HN 0.913 nan 8.290 nan 0.000 0.493 12 A N 1.687 124.567 122.820 0.100 0.000 3.282 12 A HA 0.798 5.119 4.320 0.003 0.000 0.287 12 A C 1.284 179.056 177.584 0.313 0.000 1.366 12 A CA 1.036 53.144 52.037 0.118 0.000 1.069 12 A CB -0.165 18.928 19.000 0.155 0.000 1.109 12 A HN 1.941 nan 8.150 nan 0.000 0.638 13 G N -1.265 107.663 108.800 0.214 0.000 2.782 13 G HA2 0.387 4.349 3.960 0.003 0.000 0.201 13 G HA3 0.387 4.349 3.960 0.003 0.000 0.201 13 G C 0.445 175.489 174.900 0.240 0.000 1.374 13 G CA -0.282 44.963 45.100 0.241 0.000 1.039 13 G HN 0.288 nan 8.290 nan 0.000 0.576 14 Y N -1.024 119.379 120.300 0.171 0.000 2.403 14 Y HA -0.034 4.518 4.550 0.003 0.000 0.291 14 Y C 2.739 178.701 175.900 0.103 0.000 1.143 14 Y CA 0.820 59.010 58.100 0.150 0.000 1.257 14 Y CB -0.095 38.426 38.460 0.103 0.000 0.984 14 Y HN 0.057 nan 8.280 nan 0.000 0.550 15 V N -1.484 118.545 119.914 0.191 0.000 2.403 15 V HA -0.039 4.082 4.120 0.003 0.000 0.239 15 V C 2.474 178.568 176.094 0.001 0.000 1.041 15 V CA 1.533 63.875 62.300 0.071 0.000 1.051 15 V CB -1.162 30.673 31.823 0.020 0.000 0.704 15 V HN 0.398 nan 8.190 nan 0.000 0.472 16 G N 0.374 109.171 108.800 -0.005 0.000 2.459 16 G HA2 -0.182 3.780 3.960 0.003 0.000 0.217 16 G HA3 -0.182 3.780 3.960 0.003 0.000 0.217 16 G C 1.627 176.432 174.900 -0.158 0.000 1.183 16 G CA 1.167 46.219 45.100 -0.081 0.000 0.776 16 G HN 0.577 nan 8.290 nan 0.000 0.552 17 G N 1.628 110.317 108.800 -0.186 0.000 2.480 17 G HA2 -0.094 3.868 3.960 0.003 0.000 0.216 17 G HA3 -0.094 3.868 3.960 0.003 0.000 0.216 17 G C 0.099 174.854 174.900 -0.242 0.000 1.200 17 G CA 1.378 46.163 45.100 -0.525 0.000 0.782 17 G HN 0.432 nan 8.290 nan 0.000 0.554 18 P HA -0.073 nan 4.420 nan 0.000 0.215 18 P C 2.399 179.676 177.300 -0.039 0.000 1.157 18 P CA 2.486 65.596 63.100 0.016 0.000 0.863 18 P CB -0.400 31.347 31.700 0.079 0.000 0.787 19 T N -3.376 111.145 114.554 -0.055 0.000 2.746 19 T HA -0.203 4.148 4.350 0.003 0.000 0.267 19 T C 1.986 176.629 174.700 -0.094 0.000 1.039 19 T CA 1.540 63.601 62.100 -0.065 0.000 1.142 19 T CB -1.694 67.091 68.868 -0.139 0.000 0.866 19 T HN 0.056 nan 8.240 nan 0.000 0.444 20 C N 1.407 120.619 119.300 -0.147 0.000 2.457 20 C HA 0.070 4.532 4.460 0.003 0.000 0.278 20 C C 3.411 178.305 174.990 -0.161 0.000 1.309 20 C CA 0.867 59.795 59.018 -0.151 0.000 1.735 20 C CB -1.324 26.282 27.740 -0.222 0.000 1.992 20 C HN 0.641 nan 8.230 nan 0.000 0.493 21 S N 0.828 116.436 115.700 -0.154 0.000 2.370 21 S HA -0.152 4.320 4.470 0.003 0.000 0.226 21 S C 1.859 176.388 174.600 -0.119 0.000 1.033 21 S CA 1.580 59.714 58.200 -0.109 0.000 1.011 21 S CB -0.337 62.841 63.200 -0.038 0.000 0.852 21 S HN 0.504 nan 8.310 nan 0.000 0.457 22 V N 1.800 121.622 119.914 -0.152 0.000 2.379 22 V HA -0.110 4.011 4.120 0.003 0.000 0.245 22 V C 2.035 177.886 176.094 -0.405 0.000 1.044 22 V CA 1.301 63.443 62.300 -0.262 0.000 1.036 22 V CB -0.656 31.015 31.823 -0.253 0.000 0.664 22 V HN 0.419 nan 8.190 nan 0.000 0.453 23 I N 0.723 121.129 120.570 -0.274 0.000 2.127 23 I HA -0.281 3.891 4.170 0.003 0.000 0.241 23 I C 2.690 178.689 176.117 -0.196 0.000 1.075 23 I CA 1.771 62.940 61.300 -0.217 0.000 1.334 23 I CB -0.627 37.372 38.000 -0.001 0.000 1.040 23 I HN 0.280 nan 8.210 nan 0.000 0.405 24 A N -0.162 122.571 122.820 -0.145 0.000 1.902 24 A HA -0.313 4.008 4.320 0.003 0.000 0.217 24 A C 2.190 179.704 177.584 -0.117 0.000 1.181 24 A CA 2.196 54.158 52.037 -0.126 0.000 0.623 24 A CB -1.061 17.862 19.000 -0.129 0.000 0.818 24 A HN 0.568 nan 8.150 nan 0.000 0.443 25 H N -0.996 117.948 119.070 -0.210 0.000 2.353 25 H HA -0.051 4.506 4.556 0.003 0.000 0.300 25 H C 1.801 177.009 175.328 -0.201 0.000 1.090 25 H CA 2.118 58.051 56.048 -0.192 0.000 1.327 25 H CB -0.053 29.587 29.762 -0.202 0.000 1.383 25 H HN 0.314 nan 8.280 nan 0.000 0.508 26 M N -0.578 118.864 119.600 -0.263 0.000 2.506 26 M HA 0.079 4.561 4.480 0.003 0.000 0.260 26 M C 0.282 176.510 176.300 -0.121 0.000 1.104 26 M CA 0.331 55.493 55.300 -0.231 0.000 1.112 26 M CB -0.330 32.024 32.600 -0.410 0.000 1.401 26 M HN 0.300 nan 8.290 nan 0.000 0.473 27 C N 1.884 121.065 119.300 -0.197 0.000 3.188 27 C HA 0.292 4.754 4.460 0.003 0.000 0.230 27 C C -1.112 173.774 174.990 -0.173 0.000 1.239 27 C CA -1.017 57.838 59.018 -0.272 0.000 1.494 27 C CB 0.259 27.742 27.740 -0.429 0.000 1.798 27 C HN 0.235 nan 8.230 nan 0.000 0.458 28 P HA -0.162 nan 4.420 nan 0.000 0.222 28 P C 1.327 178.592 177.300 -0.058 0.000 1.147 28 P CA 1.590 64.639 63.100 -0.085 0.000 0.790 28 P CB 0.225 31.883 31.700 -0.070 0.000 0.780 29 E N 0.268 120.434 120.200 -0.056 0.000 2.489 29 E HA 0.005 4.357 4.350 0.003 0.000 0.193 29 E C 0.354 176.923 176.600 -0.052 0.000 1.057 29 E CA 0.012 56.390 56.400 -0.037 0.000 0.866 29 E CB -0.406 29.288 29.700 -0.009 0.000 0.916 29 E HN 0.306 nan 8.360 nan 0.000 0.500 30 I N 1.588 122.113 120.570 -0.075 0.000 2.404 30 I HA 0.330 4.502 4.170 0.003 0.000 0.293 30 I C 0.320 176.416 176.117 -0.035 0.000 0.992 30 I CA -1.005 60.254 61.300 -0.069 0.000 1.149 30 I CB 1.848 39.788 38.000 -0.101 0.000 1.315 30 I HN -0.151 nan 8.210 nan 0.000 0.446 31 R N 5.663 126.158 120.500 -0.010 0.000 2.221 31 R HA 0.565 4.907 4.340 0.003 0.000 0.327 31 R C -1.518 174.797 176.300 0.025 0.000 1.033 31 R CA -0.360 55.767 56.100 0.045 0.000 0.887 31 R CB 1.082 31.406 30.300 0.040 0.000 1.057 31 R HN 0.480 nan 8.270 nan 0.000 0.455 32 V N 4.160 124.099 119.914 0.041 0.000 2.378 32 V HA 0.301 4.422 4.120 0.003 0.000 0.288 32 V C -0.382 175.696 176.094 -0.026 0.000 1.016 32 V CA -0.687 61.601 62.300 -0.020 0.000 0.840 32 V CB 1.805 33.583 31.823 -0.074 0.000 0.994 32 V HN 0.791 nan 8.190 nan 0.000 0.431 33 T N 4.468 118.995 114.554 -0.044 0.000 2.791 33 T HA 0.522 4.874 4.350 0.003 0.000 0.288 33 T C -0.209 174.405 174.700 -0.144 0.000 0.999 33 T CA -0.395 61.661 62.100 -0.073 0.000 0.952 33 T CB 1.482 70.328 68.868 -0.038 0.000 0.938 33 T HN 0.359 nan 8.240 nan 0.000 0.444 34 V N 4.559 124.292 119.914 -0.302 0.000 2.439 34 V HA 0.676 4.797 4.120 0.003 0.000 0.282 34 V C 0.377 176.424 176.094 -0.078 0.000 1.039 34 V CA -0.773 61.381 62.300 -0.244 0.000 0.913 34 V CB 0.987 32.534 31.823 -0.461 0.000 0.983 34 V HN 0.782 nan 8.190 nan 0.000 0.460 35 V N 0.738 120.650 119.914 -0.004 0.000 3.001 35 V HA 0.871 4.993 4.120 0.003 0.000 0.314 35 V C -1.038 175.101 176.094 0.073 0.000 1.099 35 V CA -0.499 61.830 62.300 0.050 0.000 0.989 35 V CB 2.291 34.137 31.823 0.038 0.000 1.040 35 V HN 0.871 nan 8.190 nan 0.000 0.434 36 D N 0.417 120.873 120.400 0.093 0.000 2.663 36 D HA 0.310 4.952 4.640 0.003 0.000 0.233 36 D C 0.497 176.851 176.300 0.090 0.000 1.240 36 D CA 0.145 54.203 54.000 0.098 0.000 0.774 36 D CB 2.711 43.590 40.800 0.132 0.000 1.443 36 D HN 0.740 nan 8.370 nan 0.000 0.441 37 V N 0.582 120.545 119.914 0.081 0.000 2.667 37 V HA 0.072 4.193 4.120 0.003 0.000 0.252 37 V C 0.942 177.079 176.094 0.072 0.000 1.065 37 V CA 0.639 62.984 62.300 0.075 0.000 1.083 37 V CB -0.499 31.371 31.823 0.078 0.000 0.692 37 V HN 0.395 nan 8.190 nan 0.000 0.468 38 N N 1.804 120.550 118.700 0.076 0.000 2.415 38 N HA 0.032 4.774 4.740 0.003 0.000 0.250 38 N C 0.946 176.503 175.510 0.079 0.000 1.127 38 N CA 0.422 53.513 53.050 0.069 0.000 0.945 38 N CB 0.912 39.438 38.487 0.066 0.000 1.196 38 N HN 0.620 nan 8.380 nan 0.000 0.499 39 E N 2.036 122.275 120.200 0.064 0.000 2.106 39 E HA -0.173 4.178 4.350 0.003 0.000 0.192 39 E C 1.293 177.926 176.600 0.055 0.000 0.984 39 E CA 1.192 57.631 56.400 0.065 0.000 0.806 39 E CB 0.220 29.950 29.700 0.050 0.000 0.750 39 E HN 0.747 nan 8.360 nan 0.000 0.458 40 S N 0.619 116.339 115.700 0.034 0.000 2.382 40 S HA -0.226 4.246 4.470 0.003 0.000 0.228 40 S C 2.065 176.662 174.600 -0.005 0.000 1.027 40 S CA 1.189 59.395 58.200 0.010 0.000 0.991 40 S CB -0.373 62.825 63.200 -0.003 0.000 0.823 40 S HN 0.221 nan 8.310 nan 0.000 0.469 41 R N 0.781 121.291 120.500 0.018 0.000 2.073 41 R HA 0.000 4.342 4.340 0.003 0.000 0.234 41 R C 2.191 178.555 176.300 0.106 0.000 1.134 41 R CA 1.594 57.698 56.100 0.007 0.000 0.952 41 R CB -0.387 29.958 30.300 0.075 0.000 0.850 41 R HN 0.353 nan 8.270 nan 0.000 0.433 42 I N 1.994 122.685 120.570 0.201 0.000 2.208 42 I HA -0.280 3.891 4.170 0.003 0.000 0.245 42 I C 1.685 177.900 176.117 0.163 0.000 1.097 42 I CA 1.408 62.870 61.300 0.270 0.000 1.363 42 I CB -1.422 36.709 38.000 0.218 0.000 1.051 42 I HN 0.288 nan 8.210 nan 0.000 0.413 43 N N 1.258 120.007 118.700 0.083 0.000 2.104 43 N HA -0.139 4.602 4.740 0.003 0.000 0.190 43 N C 1.919 177.415 175.510 -0.022 0.000 1.024 43 N CA 1.683 54.755 53.050 0.037 0.000 0.853 43 N CB -0.326 38.173 38.487 0.019 0.000 1.008 43 N HN 0.382 nan 8.380 nan 0.000 0.424 44 A N 0.099 122.866 122.820 -0.088 0.000 1.902 44 A HA -0.124 4.198 4.320 0.003 0.000 0.217 44 A C 2.099 179.518 177.584 -0.275 0.000 1.181 44 A CA 1.116 53.031 52.037 -0.204 0.000 0.623 44 A CB -1.184 17.634 19.000 -0.303 0.000 0.818 44 A HN 0.438 nan 8.150 nan 0.000 0.443 45 W N 0.353 121.456 121.300 -0.329 0.000 2.350 45 W HA -0.103 4.559 4.660 0.002 0.000 0.289 45 W C 1.390 177.569 176.519 -0.567 0.000 1.215 45 W CA 0.923 57.868 57.345 -0.667 0.000 1.236 45 W CB -0.085 28.603 29.460 -1.287 0.000 1.130 45 W HN 0.296 nan 8.180 nan 0.000 0.541 46 N N 0.034 118.698 118.700 -0.061 0.000 2.314 46 N HA -0.001 4.741 4.740 0.003 0.000 0.200 46 N C 0.176 175.684 175.510 -0.002 0.000 1.135 46 N CA 0.657 53.718 53.050 0.018 0.000 0.835 46 N CB 0.012 38.556 38.487 0.094 0.000 0.989 46 N HN 0.026 nan 8.380 nan 0.000 0.478 47 S N -0.669 115.002 115.700 -0.048 0.000 2.726 47 S HA 0.566 5.038 4.470 0.003 0.000 0.308 47 S C -2.068 172.500 174.600 -0.053 0.000 1.115 47 S CA -1.160 57.012 58.200 -0.047 0.000 0.965 47 S CB 2.215 65.375 63.200 -0.066 0.000 1.145 47 S HN -0.250 nan 8.310 nan 0.000 0.532 48 P HA 0.124 nan 4.420 nan 0.000 0.230 48 P C -0.177 177.088 177.300 -0.058 0.000 1.158 48 P CA 0.880 63.957 63.100 -0.039 0.000 0.769 48 P CB -0.118 31.565 31.700 -0.027 0.000 0.807 49 T N 0.861 115.364 114.554 -0.086 0.000 2.977 49 T HA 0.345 4.697 4.350 0.003 0.000 0.346 49 T C 0.140 174.727 174.700 -0.190 0.000 1.140 49 T CA -0.576 61.459 62.100 -0.108 0.000 1.040 49 T CB 0.261 69.075 68.868 -0.090 0.000 1.046 49 T HN -0.134 nan 8.240 nan 0.000 0.494 50 L N 4.599 125.680 121.223 -0.237 0.000 2.467 50 L HA 0.218 4.559 4.340 0.003 0.000 0.270 50 L C -0.681 175.874 176.870 -0.525 0.000 1.205 50 L CA -1.619 52.944 54.840 -0.462 0.000 0.828 50 L CB 0.531 42.315 42.059 -0.458 0.000 1.101 50 L HN 0.345 nan 8.230 nan 0.000 0.479 51 P HA 0.018 nan 4.420 nan 0.000 0.236 51 P C -0.121 176.895 177.300 -0.474 0.000 1.177 51 P CA 0.909 63.654 63.100 -0.592 0.000 0.773 51 P CB 0.099 31.376 31.700 -0.705 0.000 0.878 52 I N -4.802 115.429 120.570 -0.564 0.000 2.785 52 I HA 0.548 4.720 4.170 0.003 0.000 0.302 52 I C -1.255 174.776 176.117 -0.143 0.000 1.069 52 I CA -1.827 59.247 61.300 -0.377 0.000 1.045 52 I CB 2.178 39.722 38.000 -0.760 0.000 1.236 52 I HN -0.347 nan 8.210 nan 0.000 0.429 53 Y N 3.186 123.454 120.300 -0.053 0.000 2.335 53 Y HA 0.649 5.201 4.550 0.003 0.000 0.339 53 Y C -0.795 175.150 175.900 0.075 0.000 0.987 53 Y CA -0.218 57.888 58.100 0.009 0.000 1.140 53 Y CB 1.055 39.550 38.460 0.058 0.000 1.173 53 Y HN 0.753 nan 8.280 nan 0.000 0.486 54 E N 8.074 127.850 120.200 -0.707 0.000 2.313 54 E HA 0.430 4.781 4.350 0.003 0.000 0.280 54 E C -3.057 173.199 176.600 -0.573 0.000 0.898 54 E CA -2.603 53.502 56.400 -0.492 0.000 0.803 54 E CB 1.586 31.200 29.700 -0.143 0.000 1.286 54 E HN 0.326 nan 8.360 nan 0.000 0.401 55 P HA 0.140 nan 4.420 nan 0.000 0.262 55 P C 0.673 177.884 177.300 -0.149 0.000 1.182 55 P CA 1.508 64.448 63.100 -0.268 0.000 0.761 55 P CB 0.674 32.306 31.700 -0.114 0.000 0.795 56 G N 2.154 110.893 108.800 -0.102 0.000 2.212 56 G HA2 -0.346 3.616 3.960 0.003 0.000 0.266 56 G HA3 -0.346 3.616 3.960 0.003 0.000 0.266 56 G C 0.709 175.562 174.900 -0.079 0.000 0.978 56 G CA 0.380 45.436 45.100 -0.074 0.000 0.632 56 G HN 0.557 nan 8.290 nan 0.000 0.537 57 L N 1.130 122.303 121.223 -0.084 0.000 2.027 57 L HA 0.254 4.595 4.340 0.003 0.000 0.206 57 L C 2.658 179.522 176.870 -0.009 0.000 1.074 57 L CA 3.141 57.959 54.840 -0.037 0.000 0.745 57 L CB -0.631 41.419 42.059 -0.014 0.000 0.898 57 L HN 0.372 nan 8.230 nan 0.000 0.433 58 K N -0.657 119.732 120.400 -0.019 0.000 2.074 58 K HA -0.272 4.050 4.320 0.003 0.000 0.209 58 K C 1.871 178.469 176.600 -0.003 0.000 1.048 58 K CA 2.090 58.377 56.287 -0.001 0.000 0.926 58 K CB -0.031 32.465 32.500 -0.006 0.000 0.713 58 K HN 0.361 nan 8.250 nan 0.000 0.444 59 E N 0.092 120.278 120.200 -0.023 0.000 2.072 59 E HA -0.125 4.227 4.350 0.003 0.000 0.191 59 E C 1.969 178.536 176.600 -0.056 0.000 0.985 59 E CA 1.176 57.558 56.400 -0.031 0.000 0.801 59 E CB -0.176 29.500 29.700 -0.039 0.000 0.750 59 E HN 0.075 nan 8.360 nan 0.000 0.452 60 V N 0.391 120.241 119.914 -0.106 0.000 2.255 60 V HA -0.264 3.858 4.120 0.003 0.000 0.247 60 V C 2.259 178.327 176.094 -0.044 0.000 1.051 60 V CA 1.581 63.776 62.300 -0.176 0.000 1.018 60 V CB -0.582 31.103 31.823 -0.231 0.000 0.641 60 V HN 0.134 nan 8.190 nan 0.000 0.445 61 V N -0.103 119.821 119.914 0.017 0.000 2.287 61 V HA -0.298 3.824 4.120 0.003 0.000 0.248 61 V C 2.386 178.517 176.094 0.061 0.000 1.053 61 V CA 2.275 64.627 62.300 0.087 0.000 1.027 61 V CB -0.697 31.227 31.823 0.168 0.000 0.646 61 V HN 0.634 nan 8.190 nan 0.000 0.447 62 E N 0.397 120.619 120.200 0.036 0.000 2.274 62 E HA -0.140 4.212 4.350 0.003 0.000 0.194 62 E C 2.273 178.883 176.600 0.018 0.000 0.996 62 E CA 1.210 57.624 56.400 0.023 0.000 0.840 62 E CB -0.173 29.536 29.700 0.015 0.000 0.772 62 E HN 0.770 nan 8.360 nan 0.000 0.491 63 S N 0.126 115.845 115.700 0.031 0.000 2.447 63 S HA -0.117 4.355 4.470 0.003 0.000 0.233 63 S C 2.040 176.657 174.600 0.030 0.000 1.006 63 S CA 0.979 59.213 58.200 0.056 0.000 0.957 63 S CB -0.292 63.000 63.200 0.153 0.000 0.773 63 S HN 0.495 nan 8.310 nan 0.000 0.507 64 C N -0.857 118.444 119.300 0.002 0.000 3.911 64 C HA 0.519 4.980 4.460 0.003 0.000 0.318 64 C C 0.641 175.541 174.990 -0.149 0.000 1.643 64 C CA -1.089 57.891 59.018 -0.063 0.000 1.845 64 C CB -1.345 26.360 27.740 -0.058 0.000 2.981 64 C HN 0.471 nan 8.230 nan 0.000 0.656 65 R N 1.592 122.030 120.500 -0.104 0.000 2.489 65 R HA 0.442 4.784 4.340 0.003 0.000 0.287 65 R C 1.479 177.630 176.300 -0.248 0.000 1.053 65 R CA 1.638 57.643 56.100 -0.158 0.000 1.036 65 R CB 0.068 30.387 30.300 0.032 0.000 0.966 65 R HN 1.092 nan 8.270 nan 0.000 0.432 66 G N 2.990 111.469 108.800 -0.536 0.000 2.205 66 G HA2 -0.338 3.623 3.960 0.003 0.000 0.261 66 G HA3 -0.338 3.623 3.960 0.003 0.000 0.261 66 G C 0.613 175.328 174.900 -0.309 0.000 0.980 66 G CA 0.694 45.552 45.100 -0.405 0.000 0.632 66 G HN 0.658 nan 8.290 nan 0.000 0.533 67 K N 0.112 120.291 120.400 -0.367 0.000 2.290 67 K HA 0.122 4.444 4.320 0.003 0.000 0.225 67 K C 1.734 178.286 176.600 -0.079 0.000 1.060 67 K CA 0.686 56.895 56.287 -0.130 0.000 0.903 67 K CB 0.001 32.440 32.500 -0.101 0.000 1.158 67 K HN 0.307 nan 8.250 nan 0.000 0.460 68 N N 0.637 119.237 118.700 -0.168 0.000 2.184 68 N HA 0.056 4.797 4.740 0.003 0.000 0.234 68 N C -0.803 174.622 175.510 -0.141 0.000 1.282 68 N CA -0.273 52.765 53.050 -0.020 0.000 0.877 68 N CB 0.480 38.962 38.487 -0.009 0.000 1.184 68 N HN 0.105 nan 8.380 nan 0.000 0.510 69 L N 0.716 121.650 121.223 -0.482 0.000 2.333 69 L HA 0.698 5.040 4.340 0.003 0.000 0.280 69 L C -1.791 174.570 176.870 -0.849 0.000 1.004 69 L CA -0.604 53.949 54.840 -0.479 0.000 0.820 69 L CB 0.964 42.826 42.059 -0.328 0.000 1.247 69 L HN -0.046 nan 8.230 nan 0.000 0.416 70 F N 4.394 124.143 119.950 -0.335 0.000 2.588 70 F HA 0.613 5.141 4.527 0.003 0.000 0.310 70 F C -0.923 174.589 175.800 -0.481 0.000 1.082 70 F CA -0.418 57.443 58.000 -0.232 0.000 0.929 70 F CB 1.966 40.896 39.000 -0.116 0.000 1.254 70 F HN 0.188 nan 8.300 nan 0.000 0.455 71 F N 1.231 121.256 119.950 0.125 0.000 2.493 71 F HA 0.661 5.189 4.527 0.002 0.000 0.329 71 F C 0.015 175.872 175.800 0.094 0.000 1.126 71 F CA -0.666 57.364 58.000 0.049 0.000 0.937 71 F CB 2.200 41.219 39.000 0.031 0.000 1.146 71 F HN 0.377 nan 8.300 nan 0.000 0.442 72 S N 0.150 115.978 115.700 0.213 0.000 2.550 72 S HA 0.391 4.863 4.470 0.003 0.000 0.270 72 S C 0.317 174.985 174.600 0.114 0.000 1.145 72 S CA -0.177 58.110 58.200 0.144 0.000 0.852 72 S CB 1.418 64.669 63.200 0.086 0.000 1.119 72 S HN 0.753 nan 8.310 nan 0.000 0.465 73 T N 0.218 114.829 114.554 0.095 0.000 3.100 73 T HA 0.169 4.521 4.350 0.003 0.000 0.253 73 T C 0.605 175.338 174.700 0.054 0.000 1.118 73 T CA 0.127 62.273 62.100 0.077 0.000 1.058 73 T CB -0.449 68.462 68.868 0.071 0.000 0.953 73 T HN 0.409 nan 8.240 nan 0.000 0.515 74 N N 1.593 120.319 118.700 0.043 0.000 2.819 74 N HA 0.230 4.972 4.740 0.003 0.000 0.284 74 N C 0.763 176.284 175.510 0.018 0.000 1.196 74 N CA -0.411 52.653 53.050 0.024 0.000 1.114 74 N CB -0.609 37.884 38.487 0.009 0.000 1.437 74 N HN 0.451 nan 8.380 nan 0.000 0.518 75 I N 0.548 121.134 120.570 0.026 0.000 2.202 75 I HA -0.238 3.933 4.170 0.003 0.000 0.242 75 I C 1.431 177.556 176.117 0.012 0.000 1.091 75 I CA 0.827 62.142 61.300 0.025 0.000 1.368 75 I CB 0.034 38.057 38.000 0.039 0.000 1.058 75 I HN 0.280 nan 8.210 nan 0.000 0.410 76 D N 0.963 121.369 120.400 0.010 0.000 2.104 76 D HA -0.195 4.447 4.640 0.003 0.000 0.194 76 D C 1.778 178.071 176.300 -0.012 0.000 0.994 76 D CA 1.421 55.422 54.000 0.001 0.000 0.830 76 D CB -0.408 40.394 40.800 0.003 0.000 0.959 76 D HN 0.281 nan 8.370 nan 0.000 0.452 77 D N 0.084 120.475 120.400 -0.016 0.000 2.178 77 D HA -0.029 4.613 4.640 0.003 0.000 0.202 77 D C 1.967 178.244 176.300 -0.040 0.000 0.974 77 D CA 0.979 54.961 54.000 -0.030 0.000 0.841 77 D CB -0.203 40.576 40.800 -0.036 0.000 0.953 77 D HN 0.132 nan 8.370 nan 0.000 0.478 78 A N 0.472 123.271 122.820 -0.035 0.000 1.898 78 A HA -0.100 4.221 4.320 0.003 0.000 0.216 78 A C 2.322 179.884 177.584 -0.037 0.000 1.181 78 A CA 0.762 52.775 52.037 -0.040 0.000 0.620 78 A CB -0.589 18.394 19.000 -0.028 0.000 0.819 78 A HN 0.173 nan 8.150 nan 0.000 0.442 79 I N -0.476 120.077 120.570 -0.028 0.000 2.142 79 I HA -0.276 3.896 4.170 0.003 0.000 0.240 79 I C 2.465 178.554 176.117 -0.048 0.000 1.078 79 I CA 1.610 62.889 61.300 -0.035 0.000 1.343 79 I CB -0.344 37.641 38.000 -0.024 0.000 1.046 79 I HN 0.263 nan 8.210 nan 0.000 0.405 80 K N 0.675 121.050 120.400 -0.041 0.000 2.059 80 K HA -0.248 4.073 4.320 0.003 0.000 0.212 80 K C 1.894 178.469 176.600 -0.041 0.000 1.050 80 K CA 1.863 58.124 56.287 -0.042 0.000 0.927 80 K CB -0.192 32.287 32.500 -0.034 0.000 0.714 80 K HN 0.420 nan 8.250 nan 0.000 0.447 81 E N -0.006 120.168 120.200 -0.042 0.000 2.435 81 E HA 0.042 4.394 4.350 0.003 0.000 0.195 81 E C 0.089 176.668 176.600 -0.035 0.000 1.029 81 E CA -0.224 56.152 56.400 -0.040 0.000 0.865 81 E CB 0.354 30.022 29.700 -0.054 0.000 0.833 81 E HN 0.236 nan 8.360 nan 0.000 0.510 82 A N 1.390 124.184 122.820 -0.043 0.000 2.388 82 A HA 0.044 4.365 4.320 0.003 0.000 0.257 82 A C 0.400 177.966 177.584 -0.030 0.000 1.095 82 A CA -0.345 51.664 52.037 -0.046 0.000 0.791 82 A CB 0.458 19.419 19.000 -0.065 0.000 1.029 82 A HN -0.039 nan 8.150 nan 0.000 0.489 83 D N 0.386 120.787 120.400 0.002 0.000 2.216 83 D HA 0.072 4.713 4.640 0.003 0.000 0.208 83 D C 0.212 176.489 176.300 -0.037 0.000 0.960 83 D CA 1.024 55.073 54.000 0.082 0.000 0.861 83 D CB 0.168 41.105 40.800 0.228 0.000 0.985 83 D HN 0.425 nan 8.370 nan 0.000 0.493 84 L N 0.944 122.108 121.223 -0.099 0.000 2.385 84 L HA 0.385 4.727 4.340 0.003 0.000 0.273 84 L C -1.474 175.241 176.870 -0.258 0.000 0.990 84 L CA -0.583 54.124 54.840 -0.222 0.000 0.821 84 L CB 2.376 44.261 42.059 -0.289 0.000 1.279 84 L HN -0.361 nan 8.230 nan 0.000 0.412 85 V N 4.995 124.758 119.914 -0.252 0.000 2.378 85 V HA 0.389 4.511 4.120 0.003 0.000 0.288 85 V C -0.441 175.555 176.094 -0.164 0.000 1.016 85 V CA -0.405 61.801 62.300 -0.157 0.000 0.840 85 V CB 1.209 32.992 31.823 -0.068 0.000 0.994 85 V HN 0.468 nan 8.190 nan 0.000 0.431 86 F N 4.682 124.636 119.950 0.007 0.000 2.412 86 F HA 0.488 5.016 4.527 0.002 0.000 0.348 86 F C 0.501 176.318 175.800 0.029 0.000 1.102 86 F CA -0.561 57.451 58.000 0.020 0.000 1.196 86 F CB 0.882 39.892 39.000 0.016 0.000 1.144 86 F HN 0.280 nan 8.300 nan 0.000 0.541 87 I N 2.757 123.477 120.570 0.251 0.000 2.297 87 I HA 0.187 4.359 4.170 0.003 0.000 0.291 87 I C 0.116 176.317 176.117 0.140 0.000 1.033 87 I CA 0.219 61.618 61.300 0.166 0.000 1.253 87 I CB 0.682 38.760 38.000 0.129 0.000 1.396 87 I HN 0.499 nan 8.210 nan 0.000 0.476 88 S N 4.947 120.709 115.700 0.104 0.000 2.751 88 S HA 0.177 4.649 4.470 0.003 0.000 0.247 88 S C 0.076 174.704 174.600 0.047 0.000 1.103 88 S CA -0.558 57.673 58.200 0.052 0.000 1.090 88 S CB 0.239 63.442 63.200 0.006 0.000 0.928 88 S HN 0.471 nan 8.310 nan 0.000 0.502 89 V N 0.530 120.479 119.914 0.059 0.000 3.170 89 V HA 0.568 4.690 4.120 0.003 0.000 0.309 89 V C 0.113 176.217 176.094 0.017 0.000 1.071 89 V CA -1.263 61.057 62.300 0.033 0.000 1.063 89 V CB 0.474 32.342 31.823 0.074 0.000 1.123 89 V HN 0.503 nan 8.190 nan 0.000 0.464 90 N N 1.047 119.708 118.700 -0.065 0.000 2.508 90 N HA 0.192 4.933 4.740 0.003 0.000 0.264 90 N C 0.074 175.631 175.510 0.077 0.000 1.216 90 N CA 0.260 53.284 53.050 -0.044 0.000 0.943 90 N CB 0.816 39.222 38.487 -0.135 0.000 1.113 90 N HN 1.034 nan 8.380 nan 0.000 0.447 91 T N -3.240 111.362 114.554 0.080 0.000 3.585 91 T HA 0.312 4.663 4.350 0.003 0.000 0.252 91 T C -2.656 172.090 174.700 0.077 0.000 1.382 91 T CA -1.415 60.749 62.100 0.106 0.000 1.584 91 T CB 0.510 69.419 68.868 0.069 0.000 0.892 91 T HN 0.388 nan 8.240 nan 0.000 0.671 92 P HA 0.215 nan 4.420 nan 0.000 0.274 92 P C 0.051 177.369 177.300 0.031 0.000 1.237 92 P CA -0.032 63.110 63.100 0.070 0.000 0.793 92 P CB 0.516 32.282 31.700 0.109 0.000 0.977 93 T N 2.260 116.816 114.554 0.004 0.000 2.934 93 T HA 0.014 4.365 4.350 0.003 0.000 0.306 93 T C 0.631 175.284 174.700 -0.078 0.000 1.042 93 T CA 0.126 62.199 62.100 -0.044 0.000 1.145 93 T CB -0.169 68.684 68.868 -0.025 0.000 0.982 93 T HN 0.251 nan 8.240 nan 0.000 0.544 94 K N 2.375 122.660 120.400 -0.192 0.000 2.451 94 K HA 0.061 4.382 4.320 0.003 0.000 0.280 94 K C 1.342 177.786 176.600 -0.259 0.000 1.020 94 K CA 0.092 56.162 56.287 -0.361 0.000 1.008 94 K CB 0.335 32.489 32.500 -0.577 0.000 0.917 94 K HN 0.745 nan 8.250 nan 0.000 0.478 95 T N 0.066 114.526 114.554 -0.158 0.000 3.223 95 T HA 0.156 4.508 4.350 0.003 0.000 0.259 95 T C -0.413 174.363 174.700 0.127 0.000 1.015 95 T CA -0.414 61.706 62.100 0.033 0.000 0.908 95 T CB -0.497 68.455 68.868 0.140 0.000 1.054 95 T HN 0.575 nan 8.240 nan 0.000 0.567 96 Y N -2.856 117.435 120.300 -0.015 0.000 2.677 96 Y HA 0.663 5.215 4.550 0.002 0.000 0.334 96 Y C 0.549 176.437 175.900 -0.020 0.000 1.196 96 Y CA -1.219 56.873 58.100 -0.013 0.000 1.059 96 Y CB 0.695 39.148 38.460 -0.012 0.000 1.315 96 Y HN 0.374 nan 8.280 nan 0.000 0.455 97 G N 1.288 110.170 108.800 0.137 0.000 2.569 97 G HA2 -0.295 3.667 3.960 0.003 0.000 0.259 97 G HA3 -0.295 3.667 3.960 0.003 0.000 0.259 97 G C -0.306 174.587 174.900 -0.013 0.000 1.263 97 G CA -0.114 45.037 45.100 0.086 0.000 0.928 97 G HN 1.141 nan 8.290 nan 0.000 0.572 98 M N 1.939 121.531 119.600 -0.013 0.000 2.269 98 M HA 0.382 4.864 4.480 0.003 0.000 0.350 98 M C 1.562 177.804 176.300 -0.098 0.000 1.429 98 M CA 1.955 57.251 55.300 -0.007 0.000 1.063 98 M CB -0.400 32.217 32.600 0.029 0.000 1.841 98 M HN 2.649 nan 8.290 nan 0.000 0.455 99 G N 3.734 112.504 108.800 -0.049 0.000 2.148 99 G HA2 -0.302 3.660 3.960 0.003 0.000 0.254 99 G HA3 -0.302 3.660 3.960 0.003 0.000 0.254 99 G C 0.119 174.882 174.900 -0.228 0.000 0.981 99 G CA 0.539 45.512 45.100 -0.211 0.000 0.670 99 G HN 0.814 nan 8.290 nan 0.000 0.528 100 K N 0.355 120.665 120.400 -0.149 0.000 2.477 100 K HA 0.308 4.630 4.320 0.003 0.000 0.275 100 K C 1.655 178.207 176.600 -0.080 0.000 1.054 100 K CA 1.412 57.619 56.287 -0.132 0.000 1.135 100 K CB -0.543 31.925 32.500 -0.055 0.000 0.854 100 K HN 1.600 nan 8.250 nan 0.000 0.484 101 G N 3.685 112.434 108.800 -0.085 0.000 2.179 101 G HA2 -0.294 3.667 3.960 0.003 0.000 0.260 101 G HA3 -0.294 3.667 3.960 0.003 0.000 0.260 101 G C 0.623 175.506 174.900 -0.028 0.000 0.977 101 G CA 0.602 45.682 45.100 -0.032 0.000 0.641 101 G HN 0.753 nan 8.290 nan 0.000 0.533 102 R N -0.608 119.841 120.500 -0.085 0.000 3.718 102 R HA 0.545 4.886 4.340 0.003 0.000 0.136 102 R C 1.381 177.565 176.300 -0.194 0.000 0.698 102 R CA 0.263 56.329 56.100 -0.057 0.000 1.110 102 R CB -0.191 30.142 30.300 0.056 0.000 1.594 102 R HN 0.672 nan 8.270 nan 0.000 0.490 103 A N 1.862 124.367 122.820 -0.526 0.000 2.425 103 A HA 0.568 4.890 4.320 0.003 0.000 0.242 103 A C 0.146 177.521 177.584 -0.348 0.000 1.077 103 A CA 0.055 51.634 52.037 -0.764 0.000 0.781 103 A CB 0.183 18.457 19.000 -1.209 0.000 1.020 103 A HN 0.416 nan 8.150 nan 0.000 0.494 104 A N 1.542 124.230 122.820 -0.220 0.000 2.477 104 A HA 0.410 4.731 4.320 0.003 0.000 0.246 104 A C 0.098 177.608 177.584 -0.123 0.000 1.078 104 A CA -0.143 51.828 52.037 -0.111 0.000 0.770 104 A CB 0.030 19.007 19.000 -0.037 0.000 1.011 104 A HN 0.791 nan 8.150 nan 0.000 0.494 105 D N 2.280 122.636 120.400 -0.073 0.000 2.347 105 D HA 0.327 4.968 4.640 0.003 0.000 0.235 105 D C 0.311 176.616 176.300 0.009 0.000 1.149 105 D CA -0.002 53.965 54.000 -0.055 0.000 0.850 105 D CB 0.644 41.437 40.800 -0.011 0.000 1.061 105 D HN 0.427 nan 8.370 nan 0.000 0.487 106 L N 4.145 125.358 121.223 -0.017 0.000 2.700 106 L HA 0.097 4.439 4.340 0.003 0.000 0.234 106 L C 2.207 179.064 176.870 -0.022 0.000 1.156 106 L CA -0.154 54.690 54.840 0.008 0.000 0.946 106 L CB 0.068 42.128 42.059 0.001 0.000 1.216 106 L HN 0.375 nan 8.230 nan 0.000 0.493 107 K N -0.369 119.963 120.400 -0.114 0.000 2.147 107 K HA -0.186 4.136 4.320 0.003 0.000 0.205 107 K C 1.526 177.999 176.600 -0.212 0.000 1.049 107 K CA 1.489 57.653 56.287 -0.205 0.000 0.936 107 K CB -0.355 31.960 32.500 -0.308 0.000 0.722 107 K HN 0.146 nan 8.250 nan 0.000 0.446 108 Y N 1.692 122.021 120.300 0.049 0.000 2.263 108 Y HA -0.040 4.513 4.550 0.004 0.000 0.292 108 Y C 2.365 178.292 175.900 0.045 0.000 1.130 108 Y CA 0.450 58.579 58.100 0.049 0.000 1.179 108 Y CB -0.206 38.286 38.460 0.053 0.000 0.998 108 Y HN -0.047 nan 8.280 nan 0.000 0.532 109 I N 0.306 120.978 120.570 0.170 0.000 2.142 109 I HA -0.289 3.883 4.170 0.003 0.000 0.240 109 I C 2.411 178.566 176.117 0.062 0.000 1.078 109 I CA 1.928 63.290 61.300 0.104 0.000 1.343 109 I CB -1.065 36.978 38.000 0.071 0.000 1.046 109 I HN 0.266 nan 8.210 nan 0.000 0.405 110 E N 1.511 121.730 120.200 0.032 0.000 2.070 110 E HA -0.227 4.125 4.350 0.003 0.000 0.197 110 E C 2.206 178.828 176.600 0.037 0.000 1.004 110 E CA 2.011 58.419 56.400 0.013 0.000 0.805 110 E CB -0.151 29.546 29.700 -0.005 0.000 0.744 110 E HN 0.405 nan 8.360 nan 0.000 0.451 111 A N 0.076 122.925 122.820 0.048 0.000 1.940 111 A HA -0.225 4.097 4.320 0.003 0.000 0.219 111 A C 2.553 180.190 177.584 0.089 0.000 1.176 111 A CA 1.569 53.646 52.037 0.066 0.000 0.631 111 A CB -1.060 17.988 19.000 0.080 0.000 0.814 111 A HN 0.561 nan 8.150 nan 0.000 0.446 112 C N -1.168 118.195 119.300 0.105 0.000 2.436 112 C HA 0.042 4.503 4.460 0.003 0.000 0.277 112 C C 3.340 178.412 174.990 0.136 0.000 1.241 112 C CA 0.803 59.890 59.018 0.115 0.000 1.721 112 C CB -1.397 26.415 27.740 0.119 0.000 2.043 112 C HN 0.721 nan 8.230 nan 0.000 0.472 113 A N 0.753 123.646 122.820 0.122 0.000 1.892 113 A HA -0.206 4.116 4.320 0.003 0.000 0.218 113 A C 2.264 180.004 177.584 0.260 0.000 1.188 113 A CA 1.619 53.761 52.037 0.175 0.000 0.631 113 A CB -0.473 18.501 19.000 -0.043 0.000 0.822 113 A HN 0.597 nan 8.150 nan 0.000 0.447 114 R N -0.902 119.684 120.500 0.144 0.000 2.075 114 R HA -0.088 4.254 4.340 0.003 0.000 0.232 114 R C 2.345 178.710 176.300 0.108 0.000 1.126 114 R CA 1.601 57.774 56.100 0.122 0.000 0.963 114 R CB -0.588 29.756 30.300 0.075 0.000 0.858 114 R HN 0.633 nan 8.270 nan 0.000 0.435 115 R N 0.692 121.250 120.500 0.096 0.000 2.115 115 R HA 0.013 4.354 4.340 0.003 0.000 0.230 115 R C 2.328 178.662 176.300 0.057 0.000 1.111 115 R CA 0.842 56.984 56.100 0.069 0.000 0.976 115 R CB -0.156 30.183 30.300 0.066 0.000 0.870 115 R HN 0.130 nan 8.270 nan 0.000 0.445 116 I N -0.584 120.040 120.570 0.089 0.000 2.142 116 I HA -0.271 3.900 4.170 0.003 0.000 0.240 116 I C 2.284 178.367 176.117 -0.055 0.000 1.078 116 I CA 1.142 62.461 61.300 0.032 0.000 1.343 116 I CB -0.323 37.736 38.000 0.098 0.000 1.046 116 I HN 0.081 nan 8.210 nan 0.000 0.405 117 V N 0.441 120.352 119.914 -0.006 0.000 2.515 117 V HA -0.300 3.822 4.120 0.003 0.000 0.250 117 V C 2.336 178.407 176.094 -0.038 0.000 1.058 117 V CA 1.901 64.150 62.300 -0.085 0.000 1.064 117 V CB -0.344 31.515 31.823 0.061 0.000 0.675 117 V HN 0.477 nan 8.190 nan 0.000 0.461 118 Q N -0.155 119.649 119.800 0.006 0.000 2.226 118 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 118 Q C 1.411 177.401 176.000 -0.016 0.000 0.975 118 Q CA 1.639 57.444 55.803 0.002 0.000 0.866 118 Q CB -0.102 28.647 28.738 0.018 0.000 0.915 118 Q HN 0.639 nan 8.270 nan 0.000 0.440 119 N N -0.504 118.179 118.700 -0.028 0.000 2.204 119 N HA 0.124 4.866 4.740 0.003 0.000 0.219 119 N C -0.756 174.719 175.510 -0.059 0.000 1.151 119 N CA 0.094 53.123 53.050 -0.034 0.000 0.867 119 N CB 1.189 39.662 38.487 -0.022 0.000 1.043 119 N HN -0.079 nan 8.380 nan 0.000 0.516 120 S N 1.026 116.674 115.700 -0.087 0.000 2.472 120 S HA 0.466 4.938 4.470 0.003 0.000 0.303 120 S C -0.376 174.167 174.600 -0.096 0.000 1.099 120 S CA -0.734 57.395 58.200 -0.118 0.000 1.077 120 S CB 1.497 64.573 63.200 -0.207 0.000 1.031 120 S HN 0.163 nan 8.310 nan 0.000 0.487 121 N N 1.047 119.700 118.700 -0.079 0.000 2.242 121 N HA 0.613 5.354 4.740 0.003 0.000 0.292 121 N C 0.367 175.849 175.510 -0.048 0.000 1.125 121 N CA -0.347 52.669 53.050 -0.056 0.000 0.783 121 N CB 1.956 40.422 38.487 -0.035 0.000 1.558 121 N HN 0.823 nan 8.380 nan 0.000 0.472 122 G N 0.734 109.516 108.800 -0.030 0.000 2.528 122 G HA2 -0.321 3.641 3.960 0.003 0.000 0.262 122 G HA3 -0.321 3.641 3.960 0.003 0.000 0.262 122 G C -1.021 173.889 174.900 0.015 0.000 1.200 122 G CA -0.027 45.076 45.100 0.005 0.000 0.951 122 G HN 0.606 nan 8.290 nan 0.000 0.566 123 Y N 3.073 123.307 120.300 -0.111 0.000 2.326 123 Y HA 0.677 5.228 4.550 0.003 0.000 0.337 123 Y C 0.453 176.247 175.900 -0.175 0.000 1.023 123 Y CA -0.276 57.720 58.100 -0.172 0.000 1.143 123 Y CB 0.754 39.071 38.460 -0.239 0.000 1.183 123 Y HN 0.559 nan 8.280 nan 0.000 0.485 124 K N 6.810 126.796 120.400 -0.690 0.000 2.477 124 K HA 0.517 4.839 4.320 0.003 0.000 0.255 124 K C -1.561 174.567 176.600 -0.788 0.000 0.952 124 K CA -0.946 54.948 56.287 -0.655 0.000 0.826 124 K CB 2.597 34.885 32.500 -0.353 0.000 1.331 124 K HN 0.578 nan 8.250 nan 0.000 0.437 125 I N 2.141 122.358 120.570 -0.589 0.000 2.321 125 I HA 0.201 4.373 4.170 0.003 0.000 0.291 125 I C -0.526 175.449 176.117 -0.235 0.000 0.998 125 I CA -1.002 60.068 61.300 -0.384 0.000 1.227 125 I CB 1.476 39.312 38.000 -0.274 0.000 1.368 125 I HN 0.127 nan 8.210 nan 0.000 0.466 126 V N 5.609 125.448 119.914 -0.125 0.000 2.347 126 V HA 0.336 4.458 4.120 0.003 0.000 0.280 126 V C 0.064 176.162 176.094 0.007 0.000 1.021 126 V CA -0.283 62.007 62.300 -0.018 0.000 0.847 126 V CB 1.514 33.444 31.823 0.179 0.000 0.990 126 V HN 0.713 nan 8.190 nan 0.000 0.444 127 T N 4.504 119.049 114.554 -0.014 0.000 2.791 127 T HA 0.269 4.621 4.350 0.003 0.000 0.288 127 T C -0.157 174.643 174.700 0.167 0.000 0.999 127 T CA -0.347 61.784 62.100 0.052 0.000 0.952 127 T CB 1.080 69.942 68.868 -0.010 0.000 0.938 127 T HN 0.778 nan 8.240 nan 0.000 0.444 128 E N 3.269 123.544 120.200 0.125 0.000 1.996 128 E HA 0.179 4.530 4.350 0.003 0.000 0.280 128 E C 0.786 177.452 176.600 0.111 0.000 1.092 128 E CA -0.178 56.289 56.400 0.111 0.000 0.862 128 E CB 0.431 30.170 29.700 0.064 0.000 1.066 128 E HN 0.562 nan 8.360 nan 0.000 0.396 129 K N 2.432 122.908 120.400 0.127 0.000 2.276 129 K HA 0.107 4.428 4.320 0.003 0.000 0.198 129 K C 0.204 176.797 176.600 -0.012 0.000 1.052 129 K CA 0.018 56.332 56.287 0.045 0.000 0.984 129 K CB 0.392 32.892 32.500 -0.000 0.000 0.836 129 K HN 0.314 nan 8.250 nan 0.000 0.490 130 S N 1.698 117.411 115.700 0.021 0.000 2.561 130 S HA -0.043 4.429 4.470 0.003 0.000 0.294 130 S C -0.242 174.359 174.600 0.001 0.000 1.294 130 S CA 0.141 58.349 58.200 0.015 0.000 1.055 130 S CB 0.865 64.093 63.200 0.046 0.000 0.819 130 S HN 0.241 nan 8.310 nan 0.000 0.503 131 T N 3.527 118.076 114.554 -0.009 0.000 2.779 131 T HA 0.444 4.796 4.350 0.003 0.000 0.296 131 T C 0.248 174.958 174.700 0.017 0.000 0.938 131 T CA -0.526 61.569 62.100 -0.010 0.000 1.119 131 T CB 0.000 68.859 68.868 -0.016 0.000 0.891 131 T HN 0.551 nan 8.240 nan 0.000 0.526 132 V N 1.833 121.762 119.914 0.025 0.000 3.102 132 V HA 0.772 4.894 4.120 0.003 0.000 0.312 132 V C -2.949 173.174 176.094 0.047 0.000 1.135 132 V CA -3.265 59.059 62.300 0.040 0.000 1.022 132 V CB 1.539 33.392 31.823 0.051 0.000 1.056 132 V HN 0.452 nan 8.190 nan 0.000 0.436 133 P HA 0.223 nan 4.420 nan 0.000 0.269 133 P C -0.219 177.126 177.300 0.074 0.000 1.215 133 P CA -0.084 63.051 63.100 0.058 0.000 0.780 133 P CB 0.423 32.160 31.700 0.063 0.000 0.898 134 V N 5.185 125.143 119.914 0.073 0.000 2.617 134 V HA -0.033 4.088 4.120 0.003 0.000 0.304 134 V C 1.436 177.562 176.094 0.053 0.000 1.040 134 V CA 0.478 62.842 62.300 0.106 0.000 1.149 134 V CB -0.667 31.201 31.823 0.076 0.000 0.914 134 V HN 0.674 nan 8.190 nan 0.000 0.487 135 R N 1.394 121.967 120.500 0.121 0.000 3.584 135 R HA -0.202 4.139 4.340 0.003 0.000 0.488 135 R C 1.343 177.692 176.300 0.082 0.000 0.869 135 R CA 1.067 57.121 56.100 -0.077 0.000 1.325 135 R CB -2.233 27.877 30.300 -0.316 0.000 2.015 135 R HN 0.940 nan 8.270 nan 0.000 0.489 136 A N 0.730 123.627 122.820 0.128 0.000 1.972 136 A HA 0.124 4.446 4.320 0.003 0.000 0.219 136 A C 2.269 179.915 177.584 0.104 0.000 1.169 136 A CA 1.948 54.038 52.037 0.088 0.000 0.635 136 A CB -0.309 18.733 19.000 0.069 0.000 0.810 136 A HN 0.503 nan 8.150 nan 0.000 0.446 137 A N -0.425 122.515 122.820 0.201 0.000 2.015 137 A HA -0.136 4.185 4.320 0.003 0.000 0.219 137 A C 1.932 179.612 177.584 0.160 0.000 1.163 137 A CA 1.602 53.726 52.037 0.144 0.000 0.646 137 A CB -0.449 18.616 19.000 0.107 0.000 0.806 137 A HN 0.669 nan 8.150 nan 0.000 0.448 138 E N 0.028 120.403 120.200 0.292 0.000 2.118 138 E HA -0.155 4.197 4.350 0.003 0.000 0.195 138 E C 2.046 178.670 176.600 0.040 0.000 0.992 138 E CA 1.368 57.882 56.400 0.190 0.000 0.804 138 E CB -0.055 29.696 29.700 0.085 0.000 0.741 138 E HN 0.586 nan 8.360 nan 0.000 0.458 139 S N 0.309 116.012 115.700 0.004 0.000 2.368 139 S HA -0.109 4.362 4.470 0.003 0.000 0.224 139 S C 1.930 176.456 174.600 -0.123 0.000 1.029 139 S CA 0.931 59.104 58.200 -0.044 0.000 0.988 139 S CB -0.170 63.010 63.200 -0.034 0.000 0.838 139 S HN 0.280 nan 8.310 nan 0.000 0.462 140 I N 1.254 121.714 120.570 -0.182 0.000 2.163 140 I HA -0.236 3.936 4.170 0.003 0.000 0.243 140 I C 2.694 178.448 176.117 -0.606 0.000 1.085 140 I CA 1.303 62.333 61.300 -0.450 0.000 1.347 140 I CB -0.317 37.436 38.000 -0.412 0.000 1.044 140 I HN 0.172 nan 8.210 nan 0.000 0.408 141 R N 0.350 120.688 120.500 -0.269 0.000 2.103 141 R HA -0.176 4.165 4.340 0.003 0.000 0.242 141 R C 2.481 178.763 176.300 -0.031 0.000 1.142 141 R CA 1.527 57.575 56.100 -0.087 0.000 0.960 141 R CB -0.256 30.066 30.300 0.036 0.000 0.858 141 R HN 0.339 nan 8.270 nan 0.000 0.439 142 R N 0.120 120.592 120.500 -0.048 0.000 2.066 142 R HA -0.058 4.283 4.340 0.003 0.000 0.232 142 R C 2.300 178.601 176.300 0.001 0.000 1.131 142 R CA 1.378 57.473 56.100 -0.008 0.000 0.955 142 R CB -0.310 29.983 30.300 -0.012 0.000 0.851 142 R HN 0.220 nan 8.270 nan 0.000 0.432 143 I N 0.024 120.560 120.570 -0.056 0.000 2.264 143 I HA -0.297 3.874 4.170 0.003 0.000 0.248 143 I C 1.933 178.144 176.117 0.157 0.000 1.111 143 I CA 1.560 62.858 61.300 -0.002 0.000 1.382 143 I CB -0.262 37.692 38.000 -0.077 0.000 1.060 143 I HN 0.161 nan 8.210 nan 0.000 0.418 144 F N 0.690 120.648 119.950 0.013 0.000 2.163 144 F HA -0.199 4.330 4.527 0.003 0.000 0.297 144 F C 2.325 178.129 175.800 0.007 0.000 1.094 144 F CA 0.329 58.332 58.000 0.005 0.000 1.290 144 F CB -0.252 38.748 39.000 -0.001 0.000 1.017 144 F HN 0.100 nan 8.300 nan 0.000 0.483 145 D N 0.622 121.144 120.400 0.204 0.000 2.178 145 D HA -0.131 4.511 4.640 0.003 0.000 0.201 145 D C 2.105 178.455 176.300 0.083 0.000 0.980 145 D CA 1.161 55.231 54.000 0.116 0.000 0.842 145 D CB -0.308 40.543 40.800 0.085 0.000 0.948 145 D HN 0.214 nan 8.370 nan 0.000 0.472 146 A N 0.169 123.038 122.820 0.081 0.000 2.169 146 A HA -0.018 4.303 4.320 0.003 0.000 0.212 146 A C 1.292 178.911 177.584 0.059 0.000 1.153 146 A CA 0.487 52.559 52.037 0.058 0.000 0.756 146 A CB 0.069 19.098 19.000 0.047 0.000 0.813 146 A HN 0.079 nan 8.150 nan 0.000 0.471 147 N N 0.047 118.795 118.700 0.080 0.000 2.416 147 N HA 0.059 4.800 4.740 0.003 0.000 0.267 147 N C -0.347 175.190 175.510 0.044 0.000 1.294 147 N CA 0.084 53.172 53.050 0.064 0.000 0.891 147 N CB 0.718 39.256 38.487 0.085 0.000 1.238 147 N HN 0.236 nan 8.380 nan 0.000 0.508 148 T N 0.631 115.209 114.554 0.040 0.000 2.899 148 T HA 0.279 4.631 4.350 0.003 0.000 0.295 148 T C 0.029 174.733 174.700 0.007 0.000 1.033 148 T CA 0.246 62.358 62.100 0.021 0.000 1.084 148 T CB 0.957 69.842 68.868 0.029 0.000 0.979 148 T HN 0.074 nan 8.240 nan 0.000 0.532 149 K N 3.271 123.667 120.400 -0.007 0.000 2.350 149 K HA 0.516 4.837 4.320 0.003 0.000 0.241 149 K C -2.686 173.910 176.600 -0.008 0.000 0.994 149 K CA -2.200 54.082 56.287 -0.009 0.000 0.839 149 K CB 1.235 33.724 32.500 -0.020 0.000 1.244 149 K HN 0.338 nan 8.250 nan 0.000 0.443 150 P HA 0.010 nan 4.420 nan 0.000 0.263 150 P C -0.734 176.561 177.300 -0.008 0.000 1.195 150 P CA 0.391 63.488 63.100 -0.005 0.000 0.762 150 P CB 0.215 31.912 31.700 -0.005 0.000 0.799 151 N N -0.982 117.714 118.700 -0.006 0.000 2.863 151 N HA -0.191 4.550 4.740 0.003 0.000 0.245 151 N C -0.194 175.312 175.510 -0.007 0.000 1.001 151 N CA 0.536 53.583 53.050 -0.006 0.000 0.901 151 N CB -1.538 36.945 38.487 -0.006 0.000 1.124 151 N HN 0.309 nan 8.380 nan 0.000 0.582 152 L N 1.805 123.017 121.223 -0.017 0.000 2.319 152 L HA 0.450 4.792 4.340 0.003 0.000 0.280 152 L C 0.273 177.127 176.870 -0.026 0.000 1.099 152 L CA 0.083 54.900 54.840 -0.039 0.000 0.828 152 L CB 0.697 42.718 42.059 -0.062 0.000 1.150 152 L HN 0.140 nan 8.230 nan 0.000 0.442 153 N N 5.317 124.002 118.700 -0.026 0.000 2.675 153 N HA 0.273 5.015 4.740 0.003 0.000 0.254 153 N C -1.862 173.597 175.510 -0.084 0.000 1.224 153 N CA -0.306 52.752 53.050 0.014 0.000 0.777 153 N CB 0.369 38.932 38.487 0.126 0.000 1.256 153 N HN 0.595 nan 8.380 nan 0.000 0.531 154 L N 2.239 123.375 121.223 -0.144 0.000 2.255 154 L HA 0.429 4.771 4.340 0.003 0.000 0.289 154 L C 0.144 176.969 176.870 -0.075 0.000 1.046 154 L CA -0.639 54.055 54.840 -0.244 0.000 0.816 154 L CB 1.165 42.917 42.059 -0.513 0.000 1.197 154 L HN 0.227 nan 8.230 nan 0.000 0.427 155 Q N 3.206 122.918 119.800 -0.146 0.000 2.278 155 Q HA 0.386 4.727 4.340 0.003 0.000 0.257 155 Q C -0.619 175.374 176.000 -0.011 0.000 0.928 155 Q CA -0.447 55.326 55.803 -0.050 0.000 0.932 155 Q CB 2.722 31.416 28.738 -0.074 0.000 1.221 155 Q HN 0.329 nan 8.270 nan 0.000 0.434 156 V N 4.981 124.922 119.914 0.044 0.000 2.394 156 V HA 0.453 4.575 4.120 0.003 0.000 0.282 156 V C 0.168 176.255 176.094 -0.012 0.000 1.031 156 V CA -0.469 61.860 62.300 0.048 0.000 0.881 156 V CB 1.154 33.016 31.823 0.065 0.000 0.982 156 V HN 0.563 nan 8.190 nan 0.000 0.451 157 L N 3.151 124.368 121.223 -0.010 0.000 2.319 157 L HA 0.633 4.974 4.340 0.003 0.000 0.267 157 L C 0.139 177.006 176.870 -0.005 0.000 1.011 157 L CA -0.474 54.353 54.840 -0.023 0.000 0.818 157 L CB 2.235 44.295 42.059 0.001 0.000 1.316 157 L HN 0.624 nan 8.230 nan 0.000 0.432 158 S N 1.550 117.233 115.700 -0.028 0.000 2.462 158 S HA 0.328 4.800 4.470 0.003 0.000 0.294 158 S C -0.454 174.166 174.600 0.033 0.000 1.144 158 S CA -0.549 57.650 58.200 -0.002 0.000 1.088 158 S CB 0.466 63.642 63.200 -0.040 0.000 1.009 158 S HN 0.748 nan 8.310 nan 0.000 0.484 159 N N 5.003 123.740 118.700 0.063 0.000 2.726 159 N HA 0.310 5.052 4.740 0.003 0.000 0.253 159 N C -3.034 172.465 175.510 -0.017 0.000 1.530 159 N CA -1.466 51.633 53.050 0.081 0.000 0.772 159 N CB 0.986 39.619 38.487 0.243 0.000 1.220 159 N HN 0.346 nan 8.380 nan 0.000 0.508 160 P HA 0.041 nan 4.420 nan 0.000 0.270 160 P C -0.639 176.334 177.300 -0.545 0.000 1.223 160 P CA 0.215 63.114 63.100 -0.334 0.000 0.785 160 P CB 0.736 32.176 31.700 -0.433 0.000 0.923 161 E N 0.535 120.397 120.200 -0.564 0.000 2.191 161 E HA 0.425 4.777 4.350 0.003 0.000 0.274 161 E C -1.085 175.139 176.600 -0.626 0.000 0.948 161 E CA -0.309 55.818 56.400 -0.456 0.000 0.802 161 E CB 0.397 29.977 29.700 -0.200 0.000 1.137 161 E HN 0.256 nan 8.360 nan 0.000 0.397 162 F N 2.672 122.620 119.950 -0.004 0.000 2.746 162 F HA 0.239 4.767 4.527 0.003 0.000 0.320 162 F C 0.031 175.842 175.800 0.017 0.000 1.097 162 F CA -0.609 57.391 58.000 0.001 0.000 1.195 162 F CB -0.116 38.870 39.000 -0.024 0.000 1.056 162 F HN 0.343 nan 8.300 nan 0.000 0.562 163 L N 0.590 121.899 121.223 0.143 0.000 2.506 163 L HA 0.578 4.920 4.340 0.003 0.000 0.281 163 L C 0.085 177.020 176.870 0.109 0.000 1.228 163 L CA -0.693 54.218 54.840 0.118 0.000 0.850 163 L CB -0.148 41.967 42.059 0.093 0.000 1.110 163 L HN 0.029 nan 8.230 nan 0.000 0.496 164 A N 2.138 125.023 122.820 0.107 0.000 2.324 164 A HA 0.536 4.858 4.320 0.003 0.000 0.330 164 A C -0.092 177.551 177.584 0.098 0.000 1.165 164 A CA -0.710 51.390 52.037 0.105 0.000 0.813 164 A CB 0.255 19.330 19.000 0.124 0.000 1.197 164 A HN 0.855 nan 8.150 nan 0.000 0.484 165 E N 0.154 120.427 120.200 0.122 0.000 2.392 165 E HA 0.371 4.723 4.350 0.003 0.000 0.264 165 E C 1.192 177.810 176.600 0.031 0.000 1.024 165 E CA 1.146 57.621 56.400 0.125 0.000 0.903 165 E CB 0.515 30.333 29.700 0.197 0.000 0.963 165 E HN 1.254 nan 8.360 nan 0.000 0.432 166 G N 2.174 110.984 108.800 0.017 0.000 2.317 166 G HA2 -0.326 3.636 3.960 0.003 0.000 0.227 166 G HA3 -0.326 3.636 3.960 0.003 0.000 0.227 166 G C 0.846 175.731 174.900 -0.025 0.000 1.042 166 G CA 0.477 45.553 45.100 -0.039 0.000 0.623 166 G HN 0.652 nan 8.290 nan 0.000 0.509 167 T N -2.012 112.546 114.554 0.006 0.000 3.296 167 T HA 0.739 5.090 4.350 0.003 0.000 0.285 167 T C 1.865 176.585 174.700 0.034 0.000 1.014 167 T CA 1.161 63.272 62.100 0.018 0.000 0.920 167 T CB 0.827 69.715 68.868 0.033 0.000 1.143 167 T HN 1.391 nan 8.240 nan 0.000 0.522 168 A N 2.347 125.189 122.820 0.036 0.000 1.865 168 A HA 0.061 4.382 4.320 0.003 0.000 0.217 168 A C 2.166 179.774 177.584 0.041 0.000 1.191 168 A CA 1.210 53.281 52.037 0.056 0.000 0.623 168 A CB -0.600 18.444 19.000 0.074 0.000 0.826 168 A HN 0.498 nan 8.150 nan 0.000 0.444 169 I N 0.230 120.806 120.570 0.010 0.000 2.179 169 I HA -0.218 3.954 4.170 0.003 0.000 0.242 169 I C 2.398 178.522 176.117 0.012 0.000 1.088 169 I CA 1.952 63.246 61.300 -0.010 0.000 1.357 169 I CB -1.209 36.762 38.000 -0.049 0.000 1.051 169 I HN 0.474 nan 8.210 nan 0.000 0.409 170 K N 0.919 121.331 120.400 0.019 0.000 2.057 170 K HA -0.221 4.100 4.320 0.003 0.000 0.207 170 K C 1.550 178.190 176.600 0.067 0.000 1.049 170 K CA 1.866 58.176 56.287 0.038 0.000 0.931 170 K CB -0.006 32.513 32.500 0.032 0.000 0.714 170 K HN 0.230 nan 8.250 nan 0.000 0.440 171 D N 0.827 121.270 120.400 0.072 0.000 2.178 171 D HA -0.107 4.535 4.640 0.003 0.000 0.202 171 D C 2.009 178.387 176.300 0.131 0.000 0.974 171 D CA 0.822 54.878 54.000 0.092 0.000 0.841 171 D CB -0.043 40.812 40.800 0.091 0.000 0.953 171 D HN 0.249 nan 8.370 nan 0.000 0.478 172 L N 0.341 121.646 121.223 0.136 0.000 2.131 172 L HA -0.052 4.289 4.340 0.003 0.000 0.206 172 L C 2.248 179.322 176.870 0.341 0.000 1.087 172 L CA 0.938 55.903 54.840 0.209 0.000 0.767 172 L CB -0.070 42.069 42.059 0.134 0.000 0.917 172 L HN -0.089 nan 8.230 nan 0.000 0.441 173 K N -0.311 120.217 120.400 0.213 0.000 2.228 173 K HA 0.018 4.340 4.320 0.003 0.000 0.202 173 K C 0.279 177.094 176.600 0.358 0.000 1.051 173 K CA 0.644 57.079 56.287 0.247 0.000 0.960 173 K CB 0.169 32.716 32.500 0.078 0.000 0.743 173 K HN 0.245 nan 8.250 nan 0.000 0.458 174 N N 1.257 120.094 118.700 0.230 0.000 2.711 174 N HA 0.168 4.909 4.740 0.003 0.000 0.263 174 N C -2.839 172.734 175.510 0.106 0.000 1.667 174 N CA -0.772 52.374 53.050 0.161 0.000 0.785 174 N CB 1.697 40.250 38.487 0.111 0.000 1.231 174 N HN 0.056 nan 8.380 nan 0.000 0.503 175 P HA 0.200 nan 4.420 nan 0.000 0.274 175 P C 0.315 177.611 177.300 -0.006 0.000 1.231 175 P CA -0.057 63.074 63.100 0.053 0.000 0.790 175 P CB 1.745 33.473 31.700 0.046 0.000 0.951 176 D N 0.737 121.115 120.400 -0.035 0.000 2.144 176 D HA -0.079 4.562 4.640 0.003 0.000 0.200 176 D C 1.047 177.281 176.300 -0.109 0.000 0.978 176 D CA 1.645 55.599 54.000 -0.076 0.000 0.833 176 D CB 0.218 40.951 40.800 -0.111 0.000 0.961 176 D HN 0.453 nan 8.370 nan 0.000 0.470 177 R N -0.712 119.709 120.500 -0.132 0.000 2.692 177 R HA 0.444 4.786 4.340 0.003 0.000 0.269 177 R C -1.802 174.437 176.300 -0.102 0.000 1.030 177 R CA -0.750 55.266 56.100 -0.140 0.000 0.882 177 R CB 0.713 30.903 30.300 -0.183 0.000 1.250 177 R HN -0.189 nan 8.270 nan 0.000 0.465 178 V N 2.072 121.908 119.914 -0.131 0.000 2.513 178 V HA 0.518 4.639 4.120 0.003 0.000 0.299 178 V C -0.706 175.349 176.094 -0.066 0.000 1.035 178 V CA -0.931 61.273 62.300 -0.159 0.000 0.889 178 V CB 1.572 33.122 31.823 -0.454 0.000 0.988 178 V HN 0.642 nan 8.190 nan 0.000 0.440 179 L N 6.665 127.919 121.223 0.050 0.000 2.333 179 L HA 0.710 5.051 4.340 0.003 0.000 0.280 179 L C -0.826 176.067 176.870 0.039 0.000 1.004 179 L CA 0.123 55.011 54.840 0.081 0.000 0.820 179 L CB 1.353 43.558 42.059 0.244 0.000 1.247 179 L HN 0.554 nan 8.230 nan 0.000 0.416 180 I N 4.335 124.917 120.570 0.021 0.000 2.499 180 I HA 0.635 4.807 4.170 0.003 0.000 0.288 180 I C 0.181 176.294 176.117 -0.007 0.000 1.048 180 I CA -0.555 60.762 61.300 0.028 0.000 1.062 180 I CB 2.130 40.164 38.000 0.056 0.000 1.238 180 I HN 0.719 nan 8.210 nan 0.000 0.426 181 G N 3.190 111.969 108.800 -0.034 0.000 2.452 181 G HA2 0.825 4.786 3.960 0.003 0.000 0.324 181 G HA3 0.825 4.786 3.960 0.003 0.000 0.324 181 G C -0.733 174.089 174.900 -0.129 0.000 1.214 181 G CA -0.772 44.268 45.100 -0.100 0.000 0.947 181 G HN 0.869 nan 8.290 nan 0.000 0.478 182 G N 0.339 109.042 108.800 -0.163 0.000 2.623 182 G HA2 0.485 4.447 3.960 0.003 0.000 0.290 182 G HA3 0.485 4.447 3.960 0.003 0.000 0.290 182 G C -1.505 173.293 174.900 -0.170 0.000 1.437 182 G CA -0.811 44.197 45.100 -0.153 0.000 0.798 182 G HN 0.497 nan 8.290 nan 0.000 0.488 183 D N 0.156 120.478 120.400 -0.131 0.000 2.449 183 D HA 0.395 5.037 4.640 0.003 0.000 0.236 183 D C 1.633 177.902 176.300 -0.053 0.000 1.149 183 D CA 0.788 54.736 54.000 -0.087 0.000 0.878 183 D CB 0.953 41.733 40.800 -0.034 0.000 1.198 183 D HN 0.684 nan 8.370 nan 0.000 0.446 184 E N 0.834 121.014 120.200 -0.033 0.000 2.472 184 E HA -0.039 4.312 4.350 0.003 0.000 0.200 184 E C 1.024 177.621 176.600 -0.006 0.000 1.046 184 E CA 0.869 57.259 56.400 -0.016 0.000 0.871 184 E CB -0.960 28.738 29.700 -0.003 0.000 0.806 184 E HN 0.587 nan 8.360 nan 0.000 0.533 185 T N -2.313 112.240 114.554 -0.002 0.000 2.855 185 T HA 0.199 4.550 4.350 0.003 0.000 0.314 185 T C -1.506 173.195 174.700 0.001 0.000 1.077 185 T CA -0.590 61.512 62.100 0.004 0.000 1.095 185 T CB 1.228 70.102 68.868 0.010 0.000 0.987 185 T HN -0.060 nan 8.240 nan 0.000 0.546 186 P HA -0.091 nan 4.420 nan 0.000 0.215 186 P C 1.629 178.928 177.300 -0.003 0.000 1.153 186 P CA 0.973 64.071 63.100 -0.003 0.000 0.853 186 P CB 0.078 31.774 31.700 -0.008 0.000 0.788 187 E N -0.780 119.420 120.200 0.000 0.000 2.107 187 E HA -0.057 4.294 4.350 0.003 0.000 0.191 187 E C 2.277 178.894 176.600 0.028 0.000 0.982 187 E CA 1.361 57.768 56.400 0.010 0.000 0.809 187 E CB -1.066 28.647 29.700 0.021 0.000 0.756 187 E HN 0.252 nan 8.360 nan 0.000 0.459 188 G N 1.286 110.095 108.800 0.015 0.000 2.418 188 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 188 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 188 G C 1.558 176.461 174.900 0.005 0.000 1.158 188 G CA 0.402 45.505 45.100 0.004 0.000 0.771 188 G HN 0.140 nan 8.290 nan 0.000 0.545 189 Q N -0.146 119.657 119.800 0.005 0.000 2.172 189 Q HA 0.042 4.383 4.340 0.003 0.000 0.200 189 Q C 2.491 178.505 176.000 0.023 0.000 0.964 189 Q CA 0.592 56.400 55.803 0.008 0.000 0.855 189 Q CB -0.304 28.436 28.738 0.002 0.000 0.918 189 Q HN 0.525 nan 8.270 nan 0.000 0.444 190 R N 0.231 120.747 120.500 0.026 0.000 2.092 190 R HA -0.070 4.271 4.340 0.003 0.000 0.231 190 R C 1.957 178.306 176.300 0.082 0.000 1.119 190 R CA 1.187 57.312 56.100 0.042 0.000 0.970 190 R CB -0.012 30.294 30.300 0.009 0.000 0.864 190 R HN 0.189 nan 8.270 nan 0.000 0.440 191 A N 0.302 123.169 122.820 0.079 0.000 1.873 191 A HA -0.078 4.243 4.320 0.003 0.000 0.215 191 A C 2.270 179.894 177.584 0.067 0.000 1.186 191 A CA 1.342 53.428 52.037 0.082 0.000 0.616 191 A CB -0.569 18.453 19.000 0.036 0.000 0.823 191 A HN 0.198 nan 8.150 nan 0.000 0.442 192 V N 0.066 120.008 119.914 0.046 0.000 2.287 192 V HA -0.307 3.815 4.120 0.003 0.000 0.248 192 V C 2.803 178.938 176.094 0.067 0.000 1.053 192 V CA 2.484 64.812 62.300 0.047 0.000 1.027 192 V CB -0.737 31.099 31.823 0.022 0.000 0.646 192 V HN 0.699 nan 8.190 nan 0.000 0.447 193 Q N 0.359 120.198 119.800 0.064 0.000 2.124 193 Q HA -0.107 4.235 4.340 0.003 0.000 0.202 193 Q C 2.113 178.168 176.000 0.092 0.000 0.977 193 Q CA 2.106 57.950 55.803 0.067 0.000 0.850 193 Q CB -0.681 28.090 28.738 0.055 0.000 0.901 193 Q HN 0.601 nan 8.270 nan 0.000 0.429 194 A N 0.039 122.936 122.820 0.129 0.000 1.933 194 A HA -0.141 4.180 4.320 0.003 0.000 0.218 194 A C 1.991 179.645 177.584 0.116 0.000 1.175 194 A CA 1.537 53.675 52.037 0.169 0.000 0.628 194 A CB -0.766 18.431 19.000 0.328 0.000 0.814 194 A HN 0.458 nan 8.150 nan 0.000 0.444 195 L N -0.445 120.838 121.223 0.100 0.000 2.109 195 L HA -0.095 4.247 4.340 0.003 0.000 0.207 195 L C 2.433 179.380 176.870 0.130 0.000 1.086 195 L CA 1.854 56.741 54.840 0.080 0.000 0.760 195 L CB -0.867 41.261 42.059 0.116 0.000 0.910 195 L HN 0.456 nan 8.230 nan 0.000 0.437 196 C N -0.178 119.213 119.300 0.151 0.000 2.398 196 C HA -0.205 4.256 4.460 0.003 0.000 0.276 196 C C 3.008 178.061 174.990 0.106 0.000 1.222 196 C CA 0.838 59.945 59.018 0.148 0.000 1.746 196 C CB -1.682 26.107 27.740 0.082 0.000 2.039 196 C HN 0.718 nan 8.230 nan 0.000 0.470 197 A N 0.091 122.959 122.820 0.080 0.000 1.978 197 A HA -0.113 4.209 4.320 0.003 0.000 0.220 197 A C 2.259 179.935 177.584 0.154 0.000 1.170 197 A CA 2.213 54.294 52.037 0.072 0.000 0.636 197 A CB -0.661 18.377 19.000 0.063 0.000 0.810 197 A HN 0.406 nan 8.150 nan 0.000 0.448 198 V N -1.579 118.402 119.914 0.110 0.000 2.261 198 V HA -0.300 3.822 4.120 0.003 0.000 0.246 198 V C 2.327 178.490 176.094 0.116 0.000 1.047 198 V CA 2.072 64.432 62.300 0.100 0.000 1.015 198 V CB -1.119 30.615 31.823 -0.147 0.000 0.642 198 V HN 0.700 nan 8.190 nan 0.000 0.446 199 Y N 0.370 120.664 120.300 -0.011 0.000 2.274 199 Y HA -0.175 4.377 4.550 0.003 0.000 0.290 199 Y C 2.556 178.188 175.900 -0.446 0.000 1.145 199 Y CA 1.332 59.136 58.100 -0.493 0.000 1.203 199 Y CB -0.187 38.022 38.460 -0.417 0.000 0.984 199 Y HN 0.314 nan 8.280 nan 0.000 0.533 200 E N -0.712 119.486 120.200 -0.004 0.000 2.401 200 E HA -0.207 4.144 4.350 0.003 0.000 0.199 200 E C 1.281 177.882 176.600 0.002 0.000 1.023 200 E CA 0.702 57.079 56.400 -0.038 0.000 0.859 200 E CB -0.171 29.506 29.700 -0.038 0.000 0.780 200 E HN 0.663 nan 8.360 nan 0.000 0.523 201 H N -1.275 117.855 119.070 0.100 0.000 2.456 201 H HA -0.156 4.402 4.556 0.003 0.000 0.296 201 H C 1.354 176.897 175.328 0.358 0.000 1.079 201 H CA 1.861 58.052 56.048 0.239 0.000 1.322 201 H CB -0.035 29.932 29.762 0.341 0.000 1.388 201 H HN 0.509 nan 8.280 nan 0.000 0.538 202 W N -2.371 119.041 121.300 0.188 0.000 1.952 202 W HA 0.404 5.066 4.660 0.002 0.000 0.236 202 W C -1.362 175.227 176.519 0.116 0.000 0.880 202 W CA -0.164 57.263 57.345 0.136 0.000 1.095 202 W CB 0.424 29.971 29.460 0.144 0.000 0.933 202 W HN -0.309 nan 8.180 nan 0.000 0.553 203 V N 3.967 123.621 119.914 -0.434 0.000 2.370 203 V HA 0.404 4.526 4.120 0.003 0.000 0.283 203 V C -1.956 174.041 176.094 -0.160 0.000 1.023 203 V CA -2.089 60.000 62.300 -0.351 0.000 0.857 203 V CB 1.011 32.518 31.823 -0.528 0.000 0.985 203 V HN -0.257 nan 8.190 nan 0.000 0.443 204 P HA 0.061 nan 4.420 nan 0.000 0.264 204 P C 0.849 178.107 177.300 -0.070 0.000 1.183 204 P CA 0.089 63.155 63.100 -0.057 0.000 0.763 204 P CB 0.577 32.255 31.700 -0.038 0.000 0.807 205 R N 4.202 124.670 120.500 -0.053 0.000 2.117 205 R HA -0.217 4.124 4.340 0.003 0.000 0.243 205 R C 1.769 178.040 176.300 -0.049 0.000 1.143 205 R CA 1.815 57.886 56.100 -0.047 0.000 0.968 205 R CB -0.241 30.039 30.300 -0.033 0.000 0.863 205 R HN 0.555 nan 8.270 nan 0.000 0.444 206 E N 0.773 120.946 120.200 -0.045 0.000 2.268 206 E HA -0.199 4.152 4.350 0.003 0.000 0.195 206 E C 0.844 177.410 176.600 -0.058 0.000 0.995 206 E CA 1.198 57.571 56.400 -0.045 0.000 0.836 206 E CB -0.080 29.598 29.700 -0.037 0.000 0.763 206 E HN 0.399 nan 8.360 nan 0.000 0.491 207 K N 0.611 120.969 120.400 -0.070 0.000 2.444 207 K HA 0.257 4.579 4.320 0.003 0.000 0.193 207 K C 0.309 176.846 176.600 -0.105 0.000 1.024 207 K CA 0.026 56.260 56.287 -0.088 0.000 1.077 207 K CB 0.294 32.739 32.500 -0.092 0.000 0.833 207 K HN 0.158 nan 8.250 nan 0.000 0.517 208 I N 2.348 122.863 120.570 -0.092 0.000 2.328 208 I HA 0.182 4.354 4.170 0.003 0.000 0.287 208 I C -0.431 175.647 176.117 -0.064 0.000 1.012 208 I CA -0.625 60.620 61.300 -0.092 0.000 1.195 208 I CB 0.994 38.947 38.000 -0.078 0.000 1.350 208 I HN -0.126 nan 8.210 nan 0.000 0.464 209 L N 6.345 127.531 121.223 -0.062 0.000 2.289 209 L HA 0.479 4.820 4.340 0.003 0.000 0.285 209 L C 0.391 177.244 176.870 -0.028 0.000 1.049 209 L CA -0.407 54.406 54.840 -0.045 0.000 0.804 209 L CB 1.564 43.593 42.059 -0.050 0.000 1.195 209 L HN 0.597 nan 8.230 nan 0.000 0.428 210 T N -1.034 113.505 114.554 -0.025 0.000 2.829 210 T HA 0.672 5.024 4.350 0.003 0.000 0.280 210 T C -0.362 174.321 174.700 -0.029 0.000 0.999 210 T CA -0.592 61.495 62.100 -0.020 0.000 0.983 210 T CB 2.345 71.205 68.868 -0.013 0.000 0.968 210 T HN 0.635 nan 8.240 nan 0.000 0.446 211 T N 1.394 115.924 114.554 -0.040 0.000 2.618 211 T HA 0.521 4.872 4.350 0.003 0.000 0.293 211 T C -0.983 173.660 174.700 -0.095 0.000 1.093 211 T CA -0.659 61.410 62.100 -0.052 0.000 1.061 211 T CB 1.024 69.869 68.868 -0.039 0.000 1.498 211 T HN 0.982 nan 8.240 nan 0.000 0.494 212 N N 0.053 118.680 118.700 -0.123 0.000 2.408 212 N HA 0.259 5.000 4.740 0.003 0.000 0.260 212 N C 1.042 176.329 175.510 -0.372 0.000 1.242 212 N CA 0.296 53.195 53.050 -0.253 0.000 0.959 212 N CB -0.240 38.104 38.487 -0.239 0.000 1.201 212 N HN 0.528 nan 8.380 nan 0.000 0.511 213 T N -0.892 113.238 114.554 -0.706 0.000 2.833 213 T HA -0.120 4.232 4.350 0.003 0.000 0.269 213 T C 1.054 175.474 174.700 -0.467 0.000 1.054 213 T CA 1.436 63.097 62.100 -0.732 0.000 1.135 213 T CB -0.457 67.676 68.868 -1.224 0.000 0.869 213 T HN 0.653 nan 8.240 nan 0.000 0.466 214 W N 1.341 122.648 121.300 0.012 0.000 2.441 214 W HA 0.070 4.732 4.660 0.003 0.000 0.302 214 W C 2.867 179.392 176.519 0.011 0.000 1.191 214 W CA 0.080 57.431 57.345 0.010 0.000 1.327 214 W CB -0.632 28.833 29.460 0.007 0.000 1.128 214 W HN 0.039 nan 8.180 nan 0.000 0.522 215 S N 0.383 116.174 115.700 0.153 0.000 2.383 215 S HA -0.238 4.234 4.470 0.003 0.000 0.229 215 S C 1.916 176.551 174.600 0.058 0.000 1.030 215 S CA 1.633 59.887 58.200 0.090 0.000 1.002 215 S CB -0.671 62.555 63.200 0.043 0.000 0.829 215 S HN 0.255 nan 8.310 nan 0.000 0.467 216 S N 1.103 116.816 115.700 0.020 0.000 2.345 216 S HA -0.130 4.341 4.470 0.003 0.000 0.220 216 S C 1.844 176.478 174.600 0.057 0.000 1.031 216 S CA 1.247 59.464 58.200 0.028 0.000 0.996 216 S CB -0.304 62.884 63.200 -0.020 0.000 0.882 216 S HN 0.549 nan 8.310 nan 0.000 0.445 217 E N 0.213 120.456 120.200 0.071 0.000 2.077 217 E HA -0.152 4.200 4.350 0.003 0.000 0.193 217 E C 2.054 178.703 176.600 0.082 0.000 0.989 217 E CA 1.331 57.784 56.400 0.087 0.000 0.800 217 E CB -0.249 29.541 29.700 0.151 0.000 0.746 217 E HN 0.361 nan 8.360 nan 0.000 0.452 218 L N 0.727 122.010 121.223 0.100 0.000 2.093 218 L HA -0.096 4.246 4.340 0.003 0.000 0.208 218 L C 2.110 179.010 176.870 0.050 0.000 1.085 218 L CA 1.621 56.503 54.840 0.070 0.000 0.755 218 L CB -0.428 41.682 42.059 0.085 0.000 0.904 218 L HN -0.080 nan 8.230 nan 0.000 0.435 219 S N -0.245 115.492 115.700 0.063 0.000 2.374 219 S HA -0.247 4.224 4.470 0.003 0.000 0.227 219 S C 1.950 176.616 174.600 0.110 0.000 1.037 219 S CA 1.663 59.898 58.200 0.059 0.000 1.024 219 S CB -0.338 62.905 63.200 0.071 0.000 0.861 219 S HN 0.398 nan 8.310 nan 0.000 0.456 220 K N 1.745 122.231 120.400 0.143 0.000 2.057 220 K HA 0.076 4.398 4.320 0.003 0.000 0.206 220 K C 1.814 178.463 176.600 0.083 0.000 1.050 220 K CA 1.257 57.644 56.287 0.166 0.000 0.935 220 K CB -0.688 31.818 32.500 0.009 0.000 0.715 220 K HN 0.336 nan 8.250 nan 0.000 0.439 221 L N 0.002 121.239 121.223 0.023 0.000 2.046 221 L HA -0.104 4.238 4.340 0.003 0.000 0.208 221 L C 2.497 179.308 176.870 -0.099 0.000 1.077 221 L CA 1.325 56.143 54.840 -0.037 0.000 0.747 221 L CB -0.702 41.325 42.059 -0.052 0.000 0.896 221 L HN 0.267 nan 8.230 nan 0.000 0.432 222 A N 0.046 122.824 122.820 -0.070 0.000 1.930 222 A HA -0.124 4.198 4.320 0.003 0.000 0.217 222 A C 2.539 180.142 177.584 0.032 0.000 1.175 222 A CA 1.630 53.632 52.037 -0.057 0.000 0.627 222 A CB -0.632 18.379 19.000 0.018 0.000 0.815 222 A HN 0.393 nan 8.150 nan 0.000 0.443 223 A N 0.217 123.035 122.820 -0.004 0.000 1.902 223 A HA -0.191 4.130 4.320 0.003 0.000 0.217 223 A C 1.936 179.512 177.584 -0.013 0.000 1.181 223 A CA 1.923 53.944 52.037 -0.026 0.000 0.623 223 A CB -0.646 18.349 19.000 -0.008 0.000 0.818 223 A HN 0.514 nan 8.150 nan 0.000 0.443 224 N N 0.338 119.031 118.700 -0.011 0.000 2.166 224 N HA -0.075 4.666 4.740 0.003 0.000 0.186 224 N C 1.831 177.098 175.510 -0.405 0.000 1.019 224 N CA 1.529 54.506 53.050 -0.122 0.000 0.856 224 N CB -0.512 38.010 38.487 0.058 0.000 0.993 224 N HN 0.458 nan 8.380 nan 0.000 0.426 225 A N 0.033 122.672 122.820 -0.302 0.000 1.877 225 A HA -0.104 4.217 4.320 0.003 0.000 0.216 225 A C 2.040 179.529 177.584 -0.158 0.000 1.186 225 A CA 1.055 52.850 52.037 -0.404 0.000 0.620 225 A CB -1.000 17.422 19.000 -0.962 0.000 0.822 225 A HN 0.214 nan 8.150 nan 0.000 0.443 226 F N 0.030 119.882 119.950 -0.164 0.000 2.126 226 F HA -0.158 4.371 4.527 0.003 0.000 0.299 226 F C 2.180 177.920 175.800 -0.100 0.000 1.096 226 F CA 1.630 59.634 58.000 0.006 0.000 1.255 226 F CB -0.440 38.556 39.000 -0.006 0.000 0.997 226 F HN 0.103 nan 8.300 nan 0.000 0.479 227 L N -0.829 120.343 121.223 -0.085 0.000 1.994 227 L HA -0.215 4.127 4.340 0.003 0.000 0.208 227 L C 2.732 179.439 176.870 -0.272 0.000 1.071 227 L CA 1.246 55.960 54.840 -0.210 0.000 0.745 227 L CB -1.130 40.722 42.059 -0.344 0.000 0.892 227 L HN 0.118 nan 8.230 nan 0.000 0.431 228 A N -0.524 121.801 122.820 -0.825 0.000 1.908 228 A HA -0.307 4.015 4.320 0.003 0.000 0.218 228 A C 2.267 179.701 177.584 -0.250 0.000 1.181 228 A CA 2.004 53.493 52.037 -0.914 0.000 0.627 228 A CB -0.662 17.615 19.000 -1.206 0.000 0.818 228 A HN 0.525 nan 8.150 nan 0.000 0.445 229 Q N -0.538 119.204 119.800 -0.098 0.000 2.124 229 Q HA -0.202 4.140 4.340 0.003 0.000 0.202 229 Q C 2.249 178.275 176.000 0.044 0.000 0.977 229 Q CA 1.587 57.403 55.803 0.021 0.000 0.850 229 Q CB -0.100 28.663 28.738 0.042 0.000 0.901 229 Q HN 0.690 nan 8.270 nan 0.000 0.429 230 R N -0.172 120.374 120.500 0.078 0.000 2.081 230 R HA -0.097 4.245 4.340 0.003 0.000 0.235 230 R C 2.289 178.675 176.300 0.143 0.000 1.131 230 R CA 1.537 57.715 56.100 0.129 0.000 0.960 230 R CB -0.235 30.188 30.300 0.204 0.000 0.856 230 R HN 0.347 nan 8.270 nan 0.000 0.436 231 I N -0.009 120.666 120.570 0.175 0.000 2.252 231 I HA -0.236 3.936 4.170 0.003 0.000 0.245 231 I C 2.170 178.403 176.117 0.193 0.000 1.102 231 I CA 1.172 62.585 61.300 0.188 0.000 1.385 231 I CB -0.162 38.006 38.000 0.280 0.000 1.064 231 I HN 0.048 nan 8.210 nan 0.000 0.414 232 S N 0.020 115.856 115.700 0.226 0.000 2.402 232 S HA -0.123 4.349 4.470 0.003 0.000 0.229 232 S C 2.224 176.878 174.600 0.089 0.000 1.021 232 S CA 1.328 59.636 58.200 0.178 0.000 0.974 232 S CB -0.086 63.237 63.200 0.206 0.000 0.800 232 S HN 0.361 nan 8.310 nan 0.000 0.484 233 S N 1.429 117.167 115.700 0.064 0.000 2.356 233 S HA -0.029 4.442 4.470 0.003 0.000 0.223 233 S C 1.806 176.432 174.600 0.044 0.000 1.032 233 S CA 0.905 59.125 58.200 0.033 0.000 1.005 233 S CB -0.322 62.889 63.200 0.017 0.000 0.867 233 S HN 0.376 nan 8.310 nan 0.000 0.449 234 I N 2.756 123.361 120.570 0.058 0.000 2.315 234 I HA -0.109 4.063 4.170 0.003 0.000 0.248 234 I C 1.637 177.780 176.117 0.042 0.000 1.117 234 I CA 1.101 62.430 61.300 0.048 0.000 1.404 234 I CB -0.413 37.616 38.000 0.049 0.000 1.071 234 I HN 0.123 nan 8.210 nan 0.000 0.419 235 N N 0.060 118.790 118.700 0.050 0.000 2.188 235 N HA -0.155 4.587 4.740 0.003 0.000 0.184 235 N C 2.125 177.670 175.510 0.057 0.000 1.018 235 N CA 1.541 54.613 53.050 0.037 0.000 0.858 235 N CB -0.497 38.007 38.487 0.030 0.000 0.989 235 N HN 0.536 nan 8.380 nan 0.000 0.426 236 S N 0.721 116.464 115.700 0.072 0.000 2.382 236 S HA -0.045 4.426 4.470 0.003 0.000 0.228 236 S C 1.890 176.528 174.600 0.064 0.000 1.027 236 S CA 0.565 58.816 58.200 0.085 0.000 0.991 236 S CB -0.271 62.960 63.200 0.052 0.000 0.823 236 S HN 0.081 nan 8.310 nan 0.000 0.469 237 I N 3.366 123.963 120.570 0.044 0.000 2.394 237 I HA -0.096 4.076 4.170 0.003 0.000 0.251 237 I C 2.981 179.121 176.117 0.037 0.000 1.136 237 I CA 1.449 62.770 61.300 0.035 0.000 1.425 237 I CB -1.981 36.036 38.000 0.028 0.000 1.079 237 I HN 0.629 nan 8.210 nan 0.000 0.425 238 S N 1.790 117.512 115.700 0.037 0.000 2.368 238 S HA -0.153 4.318 4.470 0.003 0.000 0.225 238 S C 2.301 176.927 174.600 0.043 0.000 1.030 238 S CA 1.176 59.396 58.200 0.033 0.000 0.999 238 S CB -0.615 62.596 63.200 0.020 0.000 0.844 238 S HN 0.385 nan 8.310 nan 0.000 0.459 239 A N 1.928 124.785 122.820 0.061 0.000 1.902 239 A HA 0.111 4.433 4.320 0.003 0.000 0.217 239 A C 2.379 180.006 177.584 0.072 0.000 1.181 239 A CA 1.516 53.603 52.037 0.084 0.000 0.623 239 A CB -0.936 18.166 19.000 0.170 0.000 0.818 239 A HN 0.556 nan 8.150 nan 0.000 0.443 240 L N -0.914 120.345 121.223 0.060 0.000 2.083 240 L HA -0.247 4.095 4.340 0.003 0.000 0.209 240 L C 2.709 179.600 176.870 0.035 0.000 1.083 240 L CA 1.247 56.112 54.840 0.042 0.000 0.752 240 L CB -0.520 41.558 42.059 0.032 0.000 0.899 240 L HN 0.512 nan 8.230 nan 0.000 0.433 241 C N -0.176 119.144 119.300 0.033 0.000 2.429 241 C HA -0.147 4.315 4.460 0.003 0.000 0.277 241 C C 2.596 177.605 174.990 0.031 0.000 1.262 241 C CA 0.657 59.691 59.018 0.027 0.000 1.733 241 C CB -0.738 27.016 27.740 0.024 0.000 2.010 241 C HN 0.518 nan 8.230 nan 0.000 0.483 242 E N 0.859 121.083 120.200 0.039 0.000 2.110 242 E HA -0.169 4.183 4.350 0.003 0.000 0.193 242 E C 2.224 178.848 176.600 0.040 0.000 0.988 242 E CA 1.444 57.870 56.400 0.044 0.000 0.804 242 E CB -0.199 29.532 29.700 0.052 0.000 0.745 242 E HN 0.698 nan 8.360 nan 0.000 0.458 243 A N 0.690 123.534 122.820 0.040 0.000 2.072 243 A HA -0.059 4.263 4.320 0.003 0.000 0.216 243 A C 2.189 179.790 177.584 0.028 0.000 1.156 243 A CA 1.391 53.449 52.037 0.035 0.000 0.701 243 A CB -0.203 18.820 19.000 0.038 0.000 0.816 243 A HN 0.326 nan 8.150 nan 0.000 0.458 244 T N -5.479 109.091 114.554 0.025 0.000 3.023 244 T HA 0.420 4.772 4.350 0.003 0.000 0.253 244 T C 1.321 176.031 174.700 0.018 0.000 1.038 244 T CA 1.054 63.166 62.100 0.020 0.000 0.962 244 T CB 0.308 69.186 68.868 0.017 0.000 1.018 244 T HN 1.563 nan 8.240 nan 0.000 0.521 245 G N 1.376 110.189 108.800 0.020 0.000 2.143 245 G HA2 -0.031 3.930 3.960 0.003 0.000 0.248 245 G HA3 -0.031 3.930 3.960 0.003 0.000 0.248 245 G C 0.331 175.238 174.900 0.013 0.000 0.991 245 G CA 0.009 45.120 45.100 0.018 0.000 0.689 245 G HN 1.139 nan 8.290 nan 0.000 0.522 246 A N -0.672 122.155 122.820 0.013 0.000 2.246 246 A HA 0.663 4.985 4.320 0.003 0.000 0.291 246 A C 0.105 177.693 177.584 0.007 0.000 1.103 246 A CA 0.405 52.447 52.037 0.009 0.000 0.844 246 A CB 0.729 19.735 19.000 0.010 0.000 1.136 246 A HN 0.483 nan 8.150 nan 0.000 0.500 247 D N -0.306 120.095 120.400 0.001 0.000 2.408 247 D HA 0.303 4.945 4.640 0.003 0.000 0.243 247 D C 0.586 176.886 176.300 -0.001 0.000 1.075 247 D CA -0.328 53.668 54.000 -0.005 0.000 0.832 247 D CB 1.726 42.514 40.800 -0.019 0.000 1.162 247 D HN 0.120 nan 8.370 nan 0.000 0.515 248 V N 4.380 124.295 119.914 0.003 0.000 2.490 248 V HA -0.138 3.983 4.120 0.003 0.000 0.250 248 V C 1.716 177.812 176.094 0.004 0.000 1.061 248 V CA 1.710 64.014 62.300 0.008 0.000 1.064 248 V CB -0.164 31.666 31.823 0.012 0.000 0.670 248 V HN 0.536 nan 8.190 nan 0.000 0.461 249 E N -0.006 120.192 120.200 -0.004 0.000 2.106 249 E HA -0.211 4.141 4.350 0.003 0.000 0.192 249 E C 2.112 178.711 176.600 -0.001 0.000 0.984 249 E CA 1.546 57.943 56.400 -0.004 0.000 0.806 249 E CB -0.150 29.542 29.700 -0.014 0.000 0.750 249 E HN 0.766 nan 8.360 nan 0.000 0.458 250 E N 0.402 120.599 120.200 -0.004 0.000 2.107 250 E HA -0.074 4.277 4.350 0.003 0.000 0.191 250 E C 2.244 178.847 176.600 0.005 0.000 0.982 250 E CA 0.702 57.101 56.400 -0.001 0.000 0.809 250 E CB 0.095 29.792 29.700 -0.005 0.000 0.756 250 E HN 0.003 nan 8.360 nan 0.000 0.459 251 V N 1.600 121.518 119.914 0.006 0.000 2.358 251 V HA -0.245 3.876 4.120 0.003 0.000 0.246 251 V C 2.378 178.481 176.094 0.015 0.000 1.047 251 V CA 1.784 64.091 62.300 0.011 0.000 1.035 251 V CB -0.691 31.139 31.823 0.012 0.000 0.658 251 V HN 0.308 nan 8.190 nan 0.000 0.452 252 A N -0.167 122.663 122.820 0.016 0.000 1.940 252 A HA -0.251 4.071 4.320 0.003 0.000 0.219 252 A C 2.397 179.995 177.584 0.022 0.000 1.176 252 A CA 2.606 54.656 52.037 0.022 0.000 0.631 252 A CB -0.989 18.024 19.000 0.021 0.000 0.814 252 A HN 0.506 nan 8.150 nan 0.000 0.446 253 T N 0.171 114.735 114.554 0.017 0.000 2.746 253 T HA -0.010 4.341 4.350 0.003 0.000 0.267 253 T C 2.237 176.947 174.700 0.017 0.000 1.039 253 T CA 1.594 63.703 62.100 0.016 0.000 1.142 253 T CB -0.448 68.427 68.868 0.011 0.000 0.866 253 T HN 0.613 nan 8.240 nan 0.000 0.444 254 A N 1.138 123.966 122.820 0.014 0.000 1.877 254 A HA -0.024 4.298 4.320 0.003 0.000 0.216 254 A C 2.289 179.884 177.584 0.017 0.000 1.186 254 A CA 1.264 53.309 52.037 0.014 0.000 0.620 254 A CB -0.807 18.200 19.000 0.012 0.000 0.822 254 A HN 0.508 nan 8.150 nan 0.000 0.443 255 I N -0.303 120.279 120.570 0.020 0.000 2.179 255 I HA -0.217 3.955 4.170 0.003 0.000 0.242 255 I C 2.629 178.763 176.117 0.028 0.000 1.088 255 I CA 1.325 62.639 61.300 0.024 0.000 1.357 255 I CB -0.559 37.458 38.000 0.028 0.000 1.051 255 I HN 0.403 nan 8.210 nan 0.000 0.409 256 G N 0.005 108.823 108.800 0.031 0.000 2.534 256 G HA2 -0.149 3.813 3.960 0.003 0.000 0.217 256 G HA3 -0.149 3.813 3.960 0.003 0.000 0.217 256 G C 1.653 176.571 174.900 0.029 0.000 1.128 256 G CA 0.144 45.265 45.100 0.035 0.000 0.784 256 G HN 0.256 nan 8.290 nan 0.000 0.542 257 M N 0.510 120.124 119.600 0.023 0.000 2.562 257 M HA 0.067 4.549 4.480 0.003 0.000 0.257 257 M C 0.491 176.801 176.300 0.018 0.000 1.099 257 M CA 0.163 55.474 55.300 0.019 0.000 1.099 257 M CB 0.195 32.804 32.600 0.016 0.000 1.427 257 M HN -0.012 nan 8.290 nan 0.000 0.489 258 D N 1.365 121.777 120.400 0.020 0.000 2.346 258 D HA -0.017 4.625 4.640 0.003 0.000 0.260 258 D C 0.583 176.895 176.300 0.020 0.000 1.252 258 D CA 0.477 54.488 54.000 0.019 0.000 0.895 258 D CB 0.834 41.646 40.800 0.020 0.000 1.097 258 D HN 0.313 nan 8.370 nan 0.000 0.489 259 Q N 2.721 122.531 119.800 0.016 0.000 2.500 259 Q HA -0.066 4.276 4.340 0.003 0.000 0.213 259 Q C 1.472 177.481 176.000 0.014 0.000 0.974 259 Q CA 0.660 56.472 55.803 0.014 0.000 0.918 259 Q CB 0.399 29.142 28.738 0.009 0.000 0.980 259 Q HN 0.428 nan 8.270 nan 0.000 0.505 260 R N -0.277 120.233 120.500 0.017 0.000 2.161 260 R HA 0.060 4.402 4.340 0.003 0.000 0.213 260 R C 1.866 178.184 176.300 0.031 0.000 1.055 260 R CA 0.682 56.794 56.100 0.021 0.000 0.996 260 R CB 0.160 30.473 30.300 0.020 0.000 0.901 260 R HN 0.232 nan 8.270 nan 0.000 0.456 261 I N -0.054 120.537 120.570 0.034 0.000 2.339 261 I HA 0.074 4.246 4.170 0.003 0.000 0.245 261 I C 0.981 177.127 176.117 0.048 0.000 1.096 261 I CA 0.685 62.013 61.300 0.045 0.000 1.408 261 I CB -0.281 37.745 38.000 0.043 0.000 1.092 261 I HN 0.284 nan 8.210 nan 0.000 0.423 262 G N 2.165 110.988 108.800 0.038 0.000 2.712 262 G HA2 -0.237 3.724 3.960 0.003 0.000 0.686 262 G HA3 -0.237 3.724 3.960 0.003 0.000 0.686 262 G C -0.092 174.838 174.900 0.052 0.000 1.321 262 G CA 0.018 45.142 45.100 0.039 0.000 0.813 262 G HN 0.476 nan 8.290 nan 0.000 0.599 263 N N -0.866 117.866 118.700 0.053 0.000 2.203 263 N HA 0.148 4.890 4.740 0.003 0.000 0.207 263 N C 0.304 175.867 175.510 0.087 0.000 1.130 263 N CA 0.082 53.168 53.050 0.061 0.000 0.861 263 N CB 0.534 39.048 38.487 0.045 0.000 1.005 263 N HN 0.541 nan 8.380 nan 0.000 0.507 264 K N 0.307 120.775 120.400 0.113 0.000 2.098 264 K HA 0.264 4.585 4.320 0.003 0.000 0.258 264 K C -0.298 176.488 176.600 0.311 0.000 0.973 264 K CA -0.789 55.611 56.287 0.189 0.000 0.898 264 K CB 0.410 33.008 32.500 0.163 0.000 1.057 264 K HN 0.018 nan 8.250 nan 0.000 0.447 265 F N 0.266 120.245 119.950 0.049 0.000 3.091 265 F HA -0.216 4.313 4.527 0.002 0.000 0.288 265 F C 0.207 176.042 175.800 0.059 0.000 0.907 265 F CA 0.361 58.400 58.000 0.064 0.000 1.028 265 F CB -1.483 37.562 39.000 0.076 0.000 1.022 265 F HN 0.431 nan 8.300 nan 0.000 0.665 266 L N -0.647 120.646 121.223 0.116 0.000 3.218 266 L HA 0.280 4.622 4.340 0.003 0.000 0.279 266 L C 0.906 177.788 176.870 0.020 0.000 1.287 266 L CA 0.255 55.137 54.840 0.070 0.000 1.024 266 L CB 0.166 42.269 42.059 0.073 0.000 1.409 266 L HN 0.120 nan 8.230 nan 0.000 0.580 267 K N 1.281 121.666 120.400 -0.026 0.000 2.268 267 K HA 0.775 5.097 4.320 0.003 0.000 0.276 267 K C 0.395 176.968 176.600 -0.045 0.000 1.080 267 K CA 0.057 56.318 56.287 -0.044 0.000 0.910 267 K CB 0.669 33.122 32.500 -0.077 0.000 1.163 267 K HN 0.255 nan 8.250 nan 0.000 0.465 268 A N 1.938 124.744 122.820 -0.024 0.000 2.466 268 A HA 0.600 4.922 4.320 0.003 0.000 0.238 268 A C 0.713 178.264 177.584 -0.054 0.000 1.074 268 A CA 0.634 52.656 52.037 -0.025 0.000 0.774 268 A CB -0.158 18.835 19.000 -0.013 0.000 1.015 268 A HN 1.888 nan 8.150 nan 0.000 0.498 269 S N -0.229 115.425 115.700 -0.078 0.000 2.643 269 S HA 0.359 4.831 4.470 0.003 0.000 0.270 269 S C 0.432 174.902 174.600 -0.217 0.000 1.166 269 S CA 0.099 58.218 58.200 -0.135 0.000 0.815 269 S CB 0.816 63.954 63.200 -0.104 0.000 1.139 269 S HN 1.743 nan 8.310 nan 0.000 0.472 270 V N 0.655 120.359 119.914 -0.350 0.000 2.720 270 V HA 0.383 4.505 4.120 0.003 0.000 0.256 270 V C 0.968 176.895 176.094 -0.279 0.000 1.082 270 V CA 2.436 64.445 62.300 -0.486 0.000 1.101 270 V CB -0.445 30.958 31.823 -0.700 0.000 0.693 270 V HN 1.879 nan 8.190 nan 0.000 0.479 271 G N -0.892 107.784 108.800 -0.206 0.000 2.352 271 G HA2 0.238 4.200 3.960 0.003 0.000 0.303 271 G HA3 0.238 4.200 3.960 0.003 0.000 0.303 271 G C -0.800 174.022 174.900 -0.131 0.000 1.593 271 G CA -0.462 44.505 45.100 -0.221 0.000 0.963 271 G HN 0.768 nan 8.290 nan 0.000 0.685 272 F N 0.760 120.713 119.950 0.005 0.000 2.471 272 F HA 0.755 5.284 4.527 0.002 0.000 0.353 272 F C 0.745 176.568 175.800 0.038 0.000 1.113 272 F CA -0.333 57.708 58.000 0.068 0.000 1.262 272 F CB 0.827 39.961 39.000 0.223 0.000 1.146 272 F HN 0.733 nan 8.300 nan 0.000 0.578 273 G N 0.184 109.159 108.800 0.293 0.000 3.119 273 G HA2 0.711 4.672 3.960 0.003 0.000 0.206 273 G HA3 0.711 4.672 3.960 0.003 0.000 0.206 273 G C -0.366 174.474 174.900 -0.100 0.000 1.313 273 G CA -0.791 44.391 45.100 0.136 0.000 1.010 273 G HN 1.656 nan 8.290 nan 0.000 0.578 274 G N -1.914 106.496 108.800 -0.649 0.000 2.617 274 G HA2 0.284 4.246 3.960 0.003 0.000 0.686 274 G HA3 0.284 4.246 3.960 0.003 0.000 0.686 274 G C 0.857 175.376 174.900 -0.636 0.000 1.214 274 G CA 0.615 44.878 45.100 -1.395 0.000 0.796 274 G HN 1.791 nan 8.290 nan 0.000 0.654 275 S N -1.380 113.964 115.700 -0.594 0.000 2.442 275 S HA -0.080 4.391 4.470 0.003 0.000 0.236 275 S C 2.015 176.517 174.600 -0.163 0.000 1.007 275 S CA 2.269 60.297 58.200 -0.286 0.000 0.965 275 S CB -0.156 62.899 63.200 -0.242 0.000 0.773 275 S HN 1.151 nan 8.310 nan 0.000 0.504 276 C N -0.243 118.947 119.300 -0.184 0.000 2.563 276 C HA 0.449 4.910 4.460 0.003 0.000 0.346 276 C C 2.202 177.267 174.990 0.124 0.000 1.334 276 C CA -0.523 58.470 59.018 -0.041 0.000 1.938 276 C CB -1.217 26.493 27.740 -0.050 0.000 2.445 276 C HN 0.457 nan 8.230 nan 0.000 0.541 277 F N 2.018 121.934 119.950 -0.057 0.000 2.046 277 F HA -0.181 4.347 4.527 0.002 0.000 0.297 277 F C 2.659 178.471 175.800 0.019 0.000 1.123 277 F CA 1.795 59.738 58.000 -0.094 0.000 1.199 277 F CB -1.444 37.357 39.000 -0.333 0.000 0.972 277 F HN 0.346 nan 8.300 nan 0.000 0.474 278 Q N 0.873 120.890 119.800 0.361 0.000 2.050 278 Q HA -0.253 4.088 4.340 0.003 0.000 0.202 278 Q C 2.251 178.339 176.000 0.147 0.000 0.980 278 Q CA 2.401 58.370 55.803 0.277 0.000 0.840 278 Q CB -0.192 28.676 28.738 0.216 0.000 0.898 278 Q HN 0.545 nan 8.270 nan 0.000 0.424 279 K N -0.649 119.813 120.400 0.104 0.000 2.097 279 K HA -0.160 4.162 4.320 0.003 0.000 0.205 279 K C 1.167 177.797 176.600 0.050 0.000 1.050 279 K CA 1.724 58.046 56.287 0.059 0.000 0.938 279 K CB -0.058 32.463 32.500 0.035 0.000 0.718 279 K HN 0.140 nan 8.250 nan 0.000 0.442 280 D N 1.099 121.535 120.400 0.060 0.000 2.149 280 D HA -0.075 4.567 4.640 0.003 0.000 0.201 280 D C 2.128 178.427 176.300 -0.001 0.000 0.972 280 D CA 0.888 54.907 54.000 0.031 0.000 0.835 280 D CB -0.135 40.692 40.800 0.044 0.000 0.966 280 D HN 0.067 nan 8.370 nan 0.000 0.476 281 V N 1.108 121.026 119.914 0.007 0.000 2.343 281 V HA -0.194 3.927 4.120 0.003 0.000 0.247 281 V C 2.573 178.694 176.094 0.045 0.000 1.051 281 V CA 1.118 63.411 62.300 -0.012 0.000 1.036 281 V CB -0.430 31.417 31.823 0.039 0.000 0.654 281 V HN 0.199 nan 8.190 nan 0.000 0.451 282 L N 0.336 121.602 121.223 0.072 0.000 2.093 282 L HA -0.160 4.181 4.340 0.003 0.000 0.208 282 L C 2.558 179.483 176.870 0.092 0.000 1.085 282 L CA 1.602 56.494 54.840 0.086 0.000 0.755 282 L CB -0.769 41.332 42.059 0.070 0.000 0.904 282 L HN 0.422 nan 8.230 nan 0.000 0.435 283 N N 0.997 119.733 118.700 0.060 0.000 2.036 283 N HA -0.245 4.497 4.740 0.003 0.000 0.195 283 N C 1.843 177.408 175.510 0.092 0.000 1.037 283 N CA 1.680 54.773 53.050 0.070 0.000 0.855 283 N CB -0.302 38.204 38.487 0.033 0.000 1.033 283 N HN 0.138 nan 8.380 nan 0.000 0.423 284 L N 0.593 121.833 121.223 0.028 0.000 2.012 284 L HA -0.093 4.249 4.340 0.003 0.000 0.210 284 L C 2.381 179.286 176.870 0.058 0.000 1.073 284 L CA 1.277 56.110 54.840 -0.011 0.000 0.748 284 L CB -0.819 41.142 42.059 -0.164 0.000 0.891 284 L HN 0.048 nan 8.230 nan 0.000 0.431 285 V N -1.203 118.773 119.914 0.103 0.000 2.287 285 V HA -0.354 3.768 4.120 0.003 0.000 0.248 285 V C 2.276 178.450 176.094 0.132 0.000 1.053 285 V CA 2.164 64.551 62.300 0.146 0.000 1.027 285 V CB -0.955 30.964 31.823 0.160 0.000 0.646 285 V HN 0.606 nan 8.190 nan 0.000 0.447 286 Y N 0.216 120.534 120.300 0.031 0.000 2.181 286 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 286 Y C 2.624 178.531 175.900 0.012 0.000 1.146 286 Y CA 1.931 60.041 58.100 0.017 0.000 1.164 286 Y CB -0.287 38.175 38.460 0.003 0.000 0.982 286 Y HN 0.099 nan 8.280 nan 0.000 0.515 287 L N -0.982 120.282 121.223 0.069 0.000 2.046 287 L HA -0.223 4.119 4.340 0.003 0.000 0.208 287 L C 2.487 179.317 176.870 -0.067 0.000 1.077 287 L CA 2.171 57.003 54.840 -0.014 0.000 0.747 287 L CB -1.622 40.463 42.059 0.043 0.000 0.896 287 L HN 0.711 nan 8.230 nan 0.000 0.432 288 C N -0.486 118.803 119.300 -0.017 0.000 2.429 288 C HA -0.103 4.358 4.460 0.003 0.000 0.277 288 C C 2.707 177.666 174.990 -0.050 0.000 1.262 288 C CA 0.883 59.900 59.018 -0.003 0.000 1.733 288 C CB -1.131 26.649 27.740 0.068 0.000 2.010 288 C HN 0.671 nan 8.230 nan 0.000 0.483 289 E N 1.169 121.313 120.200 -0.094 0.000 2.077 289 E HA -0.147 4.205 4.350 0.003 0.000 0.193 289 E C 2.392 178.880 176.600 -0.186 0.000 0.989 289 E CA 1.570 57.890 56.400 -0.134 0.000 0.800 289 E CB -0.652 28.950 29.700 -0.163 0.000 0.746 289 E HN 0.679 nan 8.360 nan 0.000 0.452 290 A N 0.920 123.571 122.820 -0.281 0.000 1.972 290 A HA -0.082 4.239 4.320 0.003 0.000 0.219 290 A C 2.111 179.616 177.584 -0.132 0.000 1.169 290 A CA 0.846 52.738 52.037 -0.241 0.000 0.635 290 A CB -0.406 18.418 19.000 -0.292 0.000 0.810 290 A HN 0.170 nan 8.150 nan 0.000 0.446 291 L N -0.733 120.430 121.223 -0.101 0.000 2.685 291 L HA 0.126 4.468 4.340 0.003 0.000 0.233 291 L C 0.548 177.388 176.870 -0.050 0.000 1.173 291 L CA -0.066 54.734 54.840 -0.067 0.000 0.961 291 L CB -0.378 41.650 42.059 -0.052 0.000 1.217 291 L HN 0.460 nan 8.230 nan 0.000 0.478 292 N N 1.386 120.053 118.700 -0.055 0.000 2.738 292 N HA -0.214 4.527 4.740 0.003 0.000 0.249 292 N C -0.583 174.913 175.510 -0.024 0.000 1.047 292 N CA 0.635 53.661 53.050 -0.039 0.000 0.707 292 N CB -1.169 37.297 38.487 -0.034 0.000 0.937 292 N HN 0.348 nan 8.380 nan 0.000 0.545 293 L N 0.414 121.627 121.223 -0.017 0.000 2.784 293 L HA 0.322 4.663 4.340 0.003 0.000 0.241 293 L C -1.273 175.608 176.870 0.018 0.000 1.352 293 L CA -1.329 53.514 54.840 0.004 0.000 0.911 293 L CB 1.054 43.124 42.059 0.019 0.000 1.227 293 L HN 0.016 nan 8.230 nan 0.000 0.501 294 P HA -0.112 nan 4.420 nan 0.000 0.221 294 P C 0.886 178.205 177.300 0.032 0.000 1.150 294 P CA 1.096 64.206 63.100 0.017 0.000 0.800 294 P CB 0.593 32.296 31.700 0.004 0.000 0.787 295 E N -0.023 120.190 120.200 0.023 0.000 2.072 295 E HA -0.095 4.257 4.350 0.003 0.000 0.191 295 E C 2.143 178.773 176.600 0.049 0.000 0.985 295 E CA 0.927 57.341 56.400 0.022 0.000 0.801 295 E CB -1.195 28.502 29.700 -0.005 0.000 0.750 295 E HN 0.026 nan 8.360 nan 0.000 0.452 296 V N 1.052 121.001 119.914 0.059 0.000 2.427 296 V HA -0.244 3.878 4.120 0.003 0.000 0.248 296 V C 2.214 178.455 176.094 0.245 0.000 1.051 296 V CA 1.718 64.096 62.300 0.129 0.000 1.048 296 V CB -0.851 31.065 31.823 0.155 0.000 0.666 296 V HN 0.343 nan 8.190 nan 0.000 0.456 297 A N 1.573 124.499 122.820 0.176 0.000 1.877 297 A HA -0.243 4.079 4.320 0.003 0.000 0.216 297 A C 2.374 180.057 177.584 0.165 0.000 1.186 297 A CA 2.074 54.220 52.037 0.182 0.000 0.620 297 A CB -0.512 18.549 19.000 0.101 0.000 0.822 297 A HN 0.701 nan 8.150 nan 0.000 0.443 298 R N -2.278 118.287 120.500 0.108 0.000 2.189 298 R HA -0.082 4.260 4.340 0.003 0.000 0.218 298 R C 2.024 178.348 176.300 0.040 0.000 1.074 298 R CA 1.430 57.570 56.100 0.066 0.000 0.991 298 R CB -0.713 29.609 30.300 0.037 0.000 0.883 298 R HN 0.517 nan 8.270 nan 0.000 0.457 299 Y N 0.711 120.954 120.300 -0.096 0.000 2.114 299 Y HA -0.181 4.371 4.550 0.002 0.000 0.284 299 Y C 1.414 177.132 175.900 -0.303 0.000 1.143 299 Y CA 1.650 59.592 58.100 -0.264 0.000 1.135 299 Y CB -0.239 37.979 38.460 -0.405 0.000 0.980 299 Y HN 0.038 nan 8.280 nan 0.000 0.499 300 W N 0.068 121.421 121.300 0.089 0.000 2.518 300 W HA -0.076 4.585 4.660 0.002 0.000 0.273 300 W C 2.514 179.014 176.519 -0.032 0.000 1.247 300 W CA 0.852 58.198 57.345 0.002 0.000 1.288 300 W CB -0.399 29.108 29.460 0.079 0.000 1.107 300 W HN 0.114 nan 8.180 nan 0.000 0.586 301 Q N 0.633 120.539 119.800 0.177 0.000 2.152 301 Q HA -0.253 4.088 4.340 0.003 0.000 0.206 301 Q C 2.100 178.126 176.000 0.044 0.000 0.985 301 Q CA 1.699 57.566 55.803 0.107 0.000 0.863 301 Q CB -0.490 28.294 28.738 0.076 0.000 0.904 301 Q HN 0.143 nan 8.270 nan 0.000 0.422 302 Q N -0.584 119.191 119.800 -0.042 0.000 2.197 302 Q HA -0.125 4.216 4.340 0.003 0.000 0.207 302 Q C 2.133 178.110 176.000 -0.038 0.000 0.984 302 Q CA 1.458 57.209 55.803 -0.087 0.000 0.869 302 Q CB -0.443 28.168 28.738 -0.212 0.000 0.906 302 Q HN 0.370 nan 8.270 nan 0.000 0.426 303 V N 1.051 120.967 119.914 0.004 0.000 2.332 303 V HA -0.258 3.864 4.120 0.003 0.000 0.248 303 V C 2.234 178.445 176.094 0.194 0.000 1.055 303 V CA 1.383 63.753 62.300 0.117 0.000 1.038 303 V CB -0.484 31.455 31.823 0.194 0.000 0.651 303 V HN 0.258 nan 8.190 nan 0.000 0.450 304 I N 0.009 120.678 120.570 0.165 0.000 2.286 304 I HA -0.120 4.052 4.170 0.003 0.000 0.245 304 I C 2.269 178.407 176.117 0.036 0.000 1.104 304 I CA 1.321 62.695 61.300 0.124 0.000 1.397 304 I CB -1.445 36.624 38.000 0.115 0.000 1.072 304 I HN 0.308 nan 8.210 nan 0.000 0.417 305 D N 0.493 120.914 120.400 0.035 0.000 2.123 305 D HA -0.229 4.412 4.640 0.003 0.000 0.196 305 D C 2.104 178.429 176.300 0.040 0.000 0.992 305 D CA 1.213 55.225 54.000 0.021 0.000 0.833 305 D CB -0.239 40.560 40.800 -0.001 0.000 0.954 305 D HN 0.159 nan 8.370 nan 0.000 0.455 306 M N 0.803 120.427 119.600 0.041 0.000 2.117 306 M HA -0.119 4.362 4.480 0.003 0.000 0.262 306 M C 1.559 177.897 176.300 0.063 0.000 1.065 306 M CA 1.390 56.745 55.300 0.092 0.000 1.114 306 M CB -0.650 31.990 32.600 0.068 0.000 1.361 306 M HN -0.138 nan 8.290 nan 0.000 0.408 307 N N 0.348 119.017 118.700 -0.051 0.000 2.120 307 N HA -0.172 4.570 4.740 0.003 0.000 0.188 307 N C 1.179 176.560 175.510 -0.215 0.000 1.024 307 N CA 1.888 54.777 53.050 -0.269 0.000 0.852 307 N CB -0.245 37.815 38.487 -0.712 0.000 1.003 307 N HN 0.396 nan 8.380 nan 0.000 0.424 308 D N -1.000 119.325 120.400 -0.126 0.000 2.117 308 D HA -0.174 4.468 4.640 0.003 0.000 0.197 308 D C 1.617 177.933 176.300 0.027 0.000 0.987 308 D CA 0.764 54.724 54.000 -0.067 0.000 0.829 308 D CB -0.532 40.258 40.800 -0.016 0.000 0.961 308 D HN 0.414 nan 8.370 nan 0.000 0.460 309 Y N 1.625 121.891 120.300 -0.057 0.000 2.181 309 Y HA -0.259 4.292 4.550 0.002 0.000 0.288 309 Y C 2.411 178.286 175.900 -0.042 0.000 1.146 309 Y CA 1.820 59.894 58.100 -0.043 0.000 1.164 309 Y CB -0.411 38.026 38.460 -0.039 0.000 0.982 309 Y HN -0.138 nan 8.280 nan 0.000 0.515 310 Q N 0.634 120.293 119.800 -0.236 0.000 2.096 310 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 310 Q C 2.282 178.154 176.000 -0.213 0.000 0.982 310 Q CA 2.233 57.855 55.803 -0.301 0.000 0.850 310 Q CB -0.195 28.442 28.738 -0.169 0.000 0.901 310 Q HN 0.517 nan 8.270 nan 0.000 0.422 311 R N -0.727 119.691 120.500 -0.137 0.000 2.066 311 R HA -0.061 4.281 4.340 0.003 0.000 0.232 311 R C 2.519 178.825 176.300 0.011 0.000 1.131 311 R CA 1.503 57.595 56.100 -0.013 0.000 0.955 311 R CB -0.344 29.968 30.300 0.021 0.000 0.851 311 R HN 0.186 nan 8.270 nan 0.000 0.432 312 R N 1.399 121.851 120.500 -0.080 0.000 2.081 312 R HA -0.157 4.184 4.340 0.003 0.000 0.235 312 R C 2.427 178.536 176.300 -0.317 0.000 1.131 312 R CA 1.903 57.817 56.100 -0.310 0.000 0.960 312 R CB -0.102 30.095 30.300 -0.171 0.000 0.856 312 R HN 0.215 nan 8.270 nan 0.000 0.436 313 R N -0.870 119.454 120.500 -0.294 0.000 2.148 313 R HA -0.128 4.213 4.340 0.003 0.000 0.223 313 R C 1.968 178.165 176.300 -0.172 0.000 1.088 313 R CA 1.346 57.278 56.100 -0.280 0.000 0.985 313 R CB -0.689 29.329 30.300 -0.470 0.000 0.880 313 R HN 0.234 nan 8.270 nan 0.000 0.451 314 F N 2.123 121.916 119.950 -0.263 0.000 2.146 314 F HA 0.060 4.588 4.527 0.002 0.000 0.298 314 F C 2.448 178.098 175.800 -0.250 0.000 1.096 314 F CA 1.270 59.149 58.000 -0.202 0.000 1.275 314 F CB -0.385 38.531 39.000 -0.139 0.000 1.008 314 F HN 0.135 nan 8.300 nan 0.000 0.480 315 A N -0.649 122.041 122.820 -0.217 0.000 1.902 315 A HA -0.159 4.163 4.320 0.003 0.000 0.217 315 A C 2.353 179.692 177.584 -0.408 0.000 1.181 315 A CA 2.000 53.834 52.037 -0.338 0.000 0.623 315 A CB -1.228 17.590 19.000 -0.303 0.000 0.818 315 A HN 0.407 nan 8.150 nan 0.000 0.443 316 S N -0.791 114.691 115.700 -0.362 0.000 2.382 316 S HA -0.161 4.311 4.470 0.003 0.000 0.228 316 S C 2.072 176.490 174.600 -0.303 0.000 1.027 316 S CA 1.215 59.239 58.200 -0.294 0.000 0.991 316 S CB -0.353 62.714 63.200 -0.222 0.000 0.823 316 S HN 0.665 nan 8.310 nan 0.000 0.469 317 R N 1.090 121.383 120.500 -0.346 0.000 2.081 317 R HA -0.053 4.288 4.340 0.003 0.000 0.235 317 R C 2.121 178.108 176.300 -0.522 0.000 1.131 317 R CA 1.362 57.265 56.100 -0.328 0.000 0.960 317 R CB -0.456 29.681 30.300 -0.273 0.000 0.856 317 R HN 0.384 nan 8.270 nan 0.000 0.436 318 I N 0.723 120.754 120.570 -0.900 0.000 2.142 318 I HA -0.318 3.854 4.170 0.003 0.000 0.240 318 I C 2.369 178.069 176.117 -0.695 0.000 1.078 318 I CA 1.445 61.979 61.300 -1.276 0.000 1.343 318 I CB -0.234 37.030 38.000 -1.226 0.000 1.046 318 I HN 0.184 nan 8.210 nan 0.000 0.405 319 I N 0.477 120.757 120.570 -0.483 0.000 2.179 319 I HA -0.295 3.877 4.170 0.003 0.000 0.242 319 I C 2.092 178.045 176.117 -0.274 0.000 1.088 319 I CA 1.356 62.460 61.300 -0.327 0.000 1.357 319 I CB -0.518 37.337 38.000 -0.242 0.000 1.051 319 I HN 0.228 nan 8.210 nan 0.000 0.409 320 D N 0.509 120.762 120.400 -0.245 0.000 2.123 320 D HA -0.145 4.496 4.640 0.003 0.000 0.196 320 D C 2.410 178.592 176.300 -0.197 0.000 0.992 320 D CA 1.409 55.309 54.000 -0.167 0.000 0.833 320 D CB -0.218 40.508 40.800 -0.123 0.000 0.954 320 D HN 0.174 nan 8.370 nan 0.000 0.455 321 S N 0.136 115.672 115.700 -0.273 0.000 2.383 321 S HA -0.076 4.396 4.470 0.003 0.000 0.227 321 S C 1.261 175.394 174.600 -0.778 0.000 1.026 321 S CA 0.296 58.293 58.200 -0.338 0.000 0.981 321 S CB -0.030 63.073 63.200 -0.161 0.000 0.818 321 S HN 0.117 nan 8.310 nan 0.000 0.472 322 L N 2.076 122.822 121.223 -0.794 0.000 2.930 322 L HA 0.302 4.644 4.340 0.003 0.000 0.250 322 L C -0.339 176.263 176.870 -0.447 0.000 1.320 322 L CA 0.364 54.712 54.840 -0.820 0.000 1.163 322 L CB -1.954 39.784 42.059 -0.536 0.000 1.542 322 L HN 0.236 nan 8.230 nan 0.000 0.428 323 F N -0.903 119.000 119.950 -0.078 0.000 3.084 323 F HA -0.404 4.124 4.527 0.003 0.000 0.286 323 F C 1.196 176.964 175.800 -0.054 0.000 0.855 323 F CA 0.388 58.371 58.000 -0.028 0.000 1.091 323 F CB -2.037 36.970 39.000 0.012 0.000 1.177 323 F HN 0.573 nan 8.300 nan 0.000 0.542 324 N N -1.544 117.160 118.700 0.007 0.000 2.878 324 N HA -0.198 4.544 4.740 0.003 0.000 0.247 324 N C 0.100 175.589 175.510 -0.035 0.000 1.021 324 N CA 1.473 54.508 53.050 -0.025 0.000 0.873 324 N CB -0.947 37.546 38.487 0.011 0.000 1.128 324 N HN 0.597 nan 8.380 nan 0.000 0.571 325 T N -0.843 113.687 114.554 -0.039 0.000 3.032 325 T HA 0.502 4.854 4.350 0.003 0.000 0.312 325 T C 0.432 175.068 174.700 -0.107 0.000 1.078 325 T CA -0.120 61.945 62.100 -0.057 0.000 1.028 325 T CB 1.731 70.586 68.868 -0.022 0.000 1.091 325 T HN 0.117 nan 8.240 nan 0.000 0.457 326 V N 1.477 121.313 119.914 -0.131 0.000 3.346 326 V HA 0.425 4.547 4.120 0.003 0.000 0.309 326 V C 0.703 176.698 176.094 -0.166 0.000 1.457 326 V CA -0.209 61.988 62.300 -0.171 0.000 1.069 326 V CB -0.275 31.442 31.823 -0.175 0.000 0.944 326 V HN 0.820 nan 8.190 nan 0.000 0.449 327 T N 3.062 117.535 114.554 -0.134 0.000 2.871 327 T HA 0.170 4.522 4.350 0.003 0.000 0.296 327 T C 0.491 175.083 174.700 -0.180 0.000 0.998 327 T CA 1.275 63.290 62.100 -0.142 0.000 1.162 327 T CB 0.024 68.840 68.868 -0.087 0.000 0.947 327 T HN 0.690 nan 8.240 nan 0.000 0.536 328 D N 0.673 120.883 120.400 -0.318 0.000 3.077 328 D HA -0.135 4.507 4.640 0.003 0.000 0.212 328 D C 0.034 176.221 176.300 -0.188 0.000 1.125 328 D CA 1.089 54.871 54.000 -0.364 0.000 0.970 328 D CB -0.664 40.083 40.800 -0.087 0.000 1.110 328 D HN 0.582 nan 8.370 nan 0.000 0.419 329 K N 0.925 121.206 120.400 -0.198 0.000 2.211 329 K HA 0.304 4.625 4.320 0.003 0.000 0.275 329 K C 0.480 177.129 176.600 0.081 0.000 1.024 329 K CA -0.545 55.675 56.287 -0.111 0.000 0.887 329 K CB 1.992 34.244 32.500 -0.415 0.000 1.084 329 K HN -0.038 nan 8.250 nan 0.000 0.463 330 K N 4.209 124.777 120.400 0.281 0.000 2.379 330 K HA 0.171 4.492 4.320 0.003 0.000 0.284 330 K C -0.788 175.949 176.600 0.227 0.000 1.044 330 K CA 0.067 56.513 56.287 0.266 0.000 0.974 330 K CB 0.341 32.931 32.500 0.151 0.000 0.962 330 K HN 0.500 nan 8.250 nan 0.000 0.474 331 I N 3.619 124.312 120.570 0.206 0.000 2.499 331 I HA 0.280 4.452 4.170 0.003 0.000 0.288 331 I C -0.474 175.752 176.117 0.182 0.000 1.048 331 I CA -1.050 60.353 61.300 0.172 0.000 1.062 331 I CB 2.048 40.116 38.000 0.113 0.000 1.238 331 I HN 0.681 nan 8.210 nan 0.000 0.426 332 A N 7.600 130.513 122.820 0.154 0.000 2.320 332 A HA 0.633 4.955 4.320 0.003 0.000 0.287 332 A C -0.390 177.274 177.584 0.133 0.000 1.181 332 A CA -0.280 51.840 52.037 0.139 0.000 0.831 332 A CB 0.181 19.230 19.000 0.083 0.000 1.102 332 A HN 0.514 nan 8.150 nan 0.000 0.513 333 I N 4.212 124.873 120.570 0.152 0.000 2.330 333 I HA 0.212 4.383 4.170 0.003 0.000 0.286 333 I C -0.401 175.791 176.117 0.126 0.000 1.025 333 I CA -0.133 61.261 61.300 0.157 0.000 1.197 333 I CB 0.660 38.794 38.000 0.223 0.000 1.358 333 I HN 0.495 nan 8.210 nan 0.000 0.467 334 L N 6.061 127.279 121.223 -0.007 0.000 2.259 334 L HA 0.679 5.020 4.340 0.003 0.000 0.288 334 L C 0.518 177.368 176.870 -0.034 0.000 1.051 334 L CA -0.420 54.286 54.840 -0.223 0.000 0.824 334 L CB 1.011 42.529 42.059 -0.900 0.000 1.206 334 L HN 0.865 nan 8.230 nan 0.000 0.429 335 G N 2.113 111.134 108.800 0.368 0.000 3.444 335 G HA2 -0.192 3.770 3.960 0.003 0.000 0.685 335 G HA3 -0.192 3.770 3.960 0.003 0.000 0.685 335 G C -0.796 174.361 174.900 0.429 0.000 1.145 335 G CA -0.686 44.766 45.100 0.588 0.000 0.973 335 G HN 0.501 nan 8.290 nan 0.000 0.525 336 F N 2.174 122.285 119.950 0.269 0.000 2.711 336 F HA 0.636 5.165 4.527 0.002 0.000 0.296 336 F C 1.838 177.754 175.800 0.194 0.000 1.096 336 F CA 1.187 59.295 58.000 0.180 0.000 1.280 336 F CB 0.384 39.450 39.000 0.111 0.000 1.060 336 F HN 0.965 nan 8.300 nan 0.000 0.608 337 A N 0.624 123.659 122.820 0.358 0.000 2.466 337 A HA 0.145 4.466 4.320 0.003 0.000 0.238 337 A C 0.800 178.424 177.584 0.065 0.000 1.074 337 A CA 0.119 52.295 52.037 0.233 0.000 0.774 337 A CB -0.521 18.642 19.000 0.272 0.000 1.015 337 A HN 0.547 nan 8.150 nan 0.000 0.498 338 F N 0.072 120.001 119.950 -0.035 0.000 2.558 338 F HA 0.239 4.768 4.527 0.003 0.000 0.298 338 F C 0.624 176.353 175.800 -0.118 0.000 1.119 338 F CA 0.626 58.577 58.000 -0.083 0.000 1.451 338 F CB -0.190 38.763 39.000 -0.079 0.000 1.091 338 F HN 0.612 nan 8.300 nan 0.000 0.563 339 K N 0.396 120.313 120.400 -0.805 0.000 2.617 339 K HA 0.319 4.641 4.320 0.003 0.000 0.293 339 K C -1.396 174.712 176.600 -0.820 0.000 1.034 339 K CA -1.203 54.646 56.287 -0.730 0.000 0.884 339 K CB 1.227 33.242 32.500 -0.810 0.000 1.541 339 K HN 0.150 nan 8.250 nan 0.000 0.409 340 K N 0.265 120.167 120.400 -0.829 0.000 2.138 340 K HA 0.196 4.518 4.320 0.003 0.000 0.251 340 K C -0.798 175.335 176.600 -0.779 0.000 1.015 340 K CA 0.121 55.664 56.287 -1.241 0.000 0.917 340 K CB 0.252 32.195 32.500 -0.928 0.000 1.021 340 K HN 0.649 nan 8.250 nan 0.000 0.485 341 D N -0.706 119.267 120.400 -0.711 0.000 2.981 341 D HA -0.147 4.494 4.640 0.003 0.000 0.223 341 D C -0.874 175.535 176.300 0.182 0.000 1.151 341 D CA 1.675 55.697 54.000 0.036 0.000 0.827 341 D CB -1.348 39.458 40.800 0.010 0.000 1.101 341 D HN 0.751 nan 8.370 nan 0.000 0.426 342 T N -2.482 112.174 114.554 0.171 0.000 2.883 342 T HA 0.597 4.948 4.350 0.003 0.000 0.301 342 T C 1.013 175.969 174.700 0.427 0.000 1.158 342 T CA 0.060 62.344 62.100 0.308 0.000 1.007 342 T CB 1.759 70.665 68.868 0.062 0.000 1.186 342 T HN -0.056 nan 8.240 nan 0.000 0.499 343 G N 1.167 110.224 108.800 0.428 0.000 3.042 343 G HA2 0.163 4.125 3.960 0.003 0.000 0.212 343 G HA3 0.163 4.125 3.960 0.003 0.000 0.212 343 G C 0.244 175.328 174.900 0.307 0.000 1.166 343 G CA -0.107 45.188 45.100 0.324 0.000 0.767 343 G HN 0.662 nan 8.290 nan 0.000 0.546 344 D N 0.786 121.376 120.400 0.317 0.000 2.390 344 D HA 0.244 4.885 4.640 0.003 0.000 0.249 344 D C 1.510 178.010 176.300 0.334 0.000 1.144 344 D CA 0.295 54.452 54.000 0.261 0.000 0.880 344 D CB 1.427 42.282 40.800 0.091 0.000 1.182 344 D HN 0.086 nan 8.370 nan 0.000 0.451 345 T N 0.232 114.936 114.554 0.250 0.000 3.040 345 T HA 0.212 4.564 4.350 0.003 0.000 0.266 345 T C 0.818 175.583 174.700 0.108 0.000 1.005 345 T CA -0.467 61.773 62.100 0.235 0.000 0.906 345 T CB 0.029 69.081 68.868 0.308 0.000 1.082 345 T HN 0.227 nan 8.240 nan 0.000 0.531 346 R N 2.620 123.123 120.500 0.004 0.000 2.480 346 R HA 0.087 4.429 4.340 0.003 0.000 0.303 346 R C 0.123 176.339 176.300 -0.141 0.000 0.985 346 R CA 0.114 56.158 56.100 -0.093 0.000 1.051 346 R CB -0.018 30.177 30.300 -0.174 0.000 0.935 346 R HN 0.279 nan 8.270 nan 0.000 0.410 347 E N -0.337 119.856 120.200 -0.012 0.000 2.883 347 E HA -0.231 4.121 4.350 0.003 0.000 0.271 347 E C -0.281 176.380 176.600 0.102 0.000 1.049 347 E CA 1.098 57.554 56.400 0.094 0.000 0.817 347 E CB -1.369 28.342 29.700 0.019 0.000 1.407 347 E HN 0.622 nan 8.360 nan 0.000 0.434 348 S N -0.401 115.336 115.700 0.062 0.000 2.549 348 S HA 0.146 4.618 4.470 0.003 0.000 0.286 348 S C 1.499 176.128 174.600 0.049 0.000 1.314 348 S CA 0.473 58.700 58.200 0.044 0.000 1.062 348 S CB 0.991 64.144 63.200 -0.079 0.000 0.865 348 S HN 0.210 nan 8.310 nan 0.000 0.498 349 S N 3.672 119.383 115.700 0.019 0.000 2.419 349 S HA -0.084 4.388 4.470 0.003 0.000 0.233 349 S C 2.110 176.719 174.600 0.016 0.000 1.016 349 S CA 1.332 59.546 58.200 0.024 0.000 0.974 349 S CB -0.324 62.840 63.200 -0.060 0.000 0.786 349 S HN 0.785 nan 8.310 nan 0.000 0.492 350 S N 1.695 117.313 115.700 -0.138 0.000 2.383 350 S HA -0.070 4.402 4.470 0.003 0.000 0.229 350 S C 1.700 176.103 174.600 -0.329 0.000 1.030 350 S CA 1.078 59.118 58.200 -0.266 0.000 1.002 350 S CB -0.392 62.465 63.200 -0.572 0.000 0.829 350 S HN 0.482 nan 8.310 nan 0.000 0.467 351 I N -0.204 120.119 120.570 -0.412 0.000 2.202 351 I HA -0.187 3.984 4.170 0.003 0.000 0.242 351 I C 2.016 178.016 176.117 -0.196 0.000 1.091 351 I CA 1.381 62.526 61.300 -0.259 0.000 1.368 351 I CB -0.396 37.434 38.000 -0.285 0.000 1.058 351 I HN 0.250 nan 8.210 nan 0.000 0.410 352 Y N 0.203 120.425 120.300 -0.129 0.000 2.263 352 Y HA -0.159 4.392 4.550 0.002 0.000 0.292 352 Y C 2.444 178.288 175.900 -0.094 0.000 1.130 352 Y CA 0.946 58.943 58.100 -0.172 0.000 1.179 352 Y CB -0.230 38.149 38.460 -0.136 0.000 0.998 352 Y HN 0.043 nan 8.280 nan 0.000 0.532 353 I N -0.873 119.820 120.570 0.205 0.000 2.252 353 I HA -0.251 3.920 4.170 0.003 0.000 0.245 353 I C 2.277 178.497 176.117 0.172 0.000 1.102 353 I CA 1.253 62.711 61.300 0.264 0.000 1.385 353 I CB -1.438 36.718 38.000 0.259 0.000 1.064 353 I HN 0.111 nan 8.210 nan 0.000 0.414 354 S N 0.878 116.649 115.700 0.118 0.000 2.359 354 S HA -0.180 4.292 4.470 0.003 0.000 0.224 354 S C 1.944 176.579 174.600 0.059 0.000 1.035 354 S CA 1.261 59.532 58.200 0.118 0.000 1.018 354 S CB -0.178 63.142 63.200 0.201 0.000 0.876 354 S HN 0.427 nan 8.310 nan 0.000 0.448 355 K N 0.121 120.506 120.400 -0.025 0.000 2.057 355 K HA -0.105 4.217 4.320 0.003 0.000 0.207 355 K C 1.912 178.481 176.600 -0.051 0.000 1.049 355 K CA 1.408 57.639 56.287 -0.093 0.000 0.931 355 K CB -0.380 31.981 32.500 -0.231 0.000 0.714 355 K HN 0.470 nan 8.250 nan 0.000 0.440 356 Y N 1.131 121.437 120.300 0.010 0.000 2.165 356 Y HA -0.228 4.324 4.550 0.003 0.000 0.286 356 Y C 2.196 178.077 175.900 -0.032 0.000 1.155 356 Y CA 0.727 58.824 58.100 -0.006 0.000 1.164 356 Y CB -0.112 38.345 38.460 -0.004 0.000 0.978 356 Y HN -0.007 nan 8.280 nan 0.000 0.513 357 L N -1.148 120.151 121.223 0.127 0.000 2.179 357 L HA -0.172 4.169 4.340 0.003 0.000 0.208 357 L C 2.226 179.109 176.870 0.022 0.000 1.096 357 L CA 0.799 55.662 54.840 0.037 0.000 0.779 357 L CB -0.405 41.664 42.059 0.017 0.000 0.922 357 L HN 0.307 nan 8.230 nan 0.000 0.443 358 M N -0.280 119.340 119.600 0.034 0.000 2.159 358 M HA -0.195 4.287 4.480 0.003 0.000 0.263 358 M C 1.581 177.888 176.300 0.012 0.000 1.063 358 M CA 1.447 56.760 55.300 0.021 0.000 1.110 358 M CB -0.421 32.190 32.600 0.019 0.000 1.374 358 M HN 0.148 nan 8.290 nan 0.000 0.411 359 D N 0.361 120.775 120.400 0.024 0.000 2.221 359 D HA -0.134 4.508 4.640 0.003 0.000 0.204 359 D C 1.764 178.072 176.300 0.012 0.000 0.982 359 D CA 1.035 55.051 54.000 0.026 0.000 0.857 359 D CB -0.201 40.636 40.800 0.061 0.000 0.934 359 D HN 0.358 nan 8.370 nan 0.000 0.475 360 E N -0.506 119.694 120.200 -0.000 0.000 2.478 360 E HA 0.126 4.477 4.350 0.003 0.000 0.194 360 E C 1.365 177.934 176.600 -0.052 0.000 1.045 360 E CA 0.515 56.898 56.400 -0.030 0.000 0.868 360 E CB 0.387 30.056 29.700 -0.051 0.000 0.885 360 E HN 0.284 nan 8.360 nan 0.000 0.505 361 G N 1.459 110.231 108.800 -0.047 0.000 2.137 361 G HA2 -0.274 3.688 3.960 0.003 0.000 0.237 361 G HA3 -0.274 3.688 3.960 0.003 0.000 0.237 361 G C 0.460 175.258 174.900 -0.171 0.000 1.002 361 G CA 0.221 45.274 45.100 -0.079 0.000 0.702 361 G HN 0.494 nan 8.290 nan 0.000 0.515 362 A N -0.271 122.474 122.820 -0.125 0.000 2.386 362 A HA 0.624 4.946 4.320 0.003 0.000 0.248 362 A C 0.224 177.764 177.584 -0.074 0.000 1.082 362 A CA -0.010 51.941 52.037 -0.142 0.000 0.789 362 A CB 0.244 19.208 19.000 -0.060 0.000 1.025 362 A HN 0.647 nan 8.150 nan 0.000 0.490 363 H N 1.143 120.257 119.070 0.075 0.000 2.690 363 H HA 0.385 4.942 4.556 0.003 0.000 0.289 363 H C -0.653 174.785 175.328 0.183 0.000 1.089 363 H CA -0.452 55.663 56.048 0.113 0.000 1.299 363 H CB 0.499 30.360 29.762 0.164 0.000 1.405 363 H HN 0.466 nan 8.280 nan 0.000 0.463 364 L N 4.487 125.842 121.223 0.220 0.000 2.292 364 L HA 0.265 4.607 4.340 0.003 0.000 0.284 364 L C 0.235 177.176 176.870 0.119 0.000 1.065 364 L CA -0.356 54.597 54.840 0.188 0.000 0.806 364 L CB 0.694 42.823 42.059 0.116 0.000 1.175 364 L HN 0.653 nan 8.230 nan 0.000 0.431 365 H N 4.990 124.115 119.070 0.091 0.000 2.638 365 H HA 0.454 5.011 4.556 0.003 0.000 0.317 365 H C -0.619 174.760 175.328 0.084 0.000 1.006 365 H CA -0.537 55.555 56.048 0.073 0.000 1.222 365 H CB 2.006 31.810 29.762 0.070 0.000 1.419 365 H HN 0.433 nan 8.280 nan 0.000 0.489 366 I N 4.087 124.732 120.570 0.124 0.000 2.354 366 I HA 0.126 4.298 4.170 0.003 0.000 0.292 366 I C -0.783 175.419 176.117 0.141 0.000 0.989 366 I CA -0.738 60.633 61.300 0.118 0.000 1.188 366 I CB 1.101 39.104 38.000 0.005 0.000 1.342 366 I HN 0.472 nan 8.210 nan 0.000 0.457 367 Y N 6.502 126.844 120.300 0.069 0.000 2.376 367 Y HA 0.492 5.044 4.550 0.003 0.000 0.340 367 Y C -1.121 174.864 175.900 0.142 0.000 0.965 367 Y CA -0.567 57.572 58.100 0.064 0.000 1.078 367 Y CB 1.424 39.911 38.460 0.045 0.000 1.193 367 Y HN 0.524 nan 8.280 nan 0.000 0.452 368 D N 7.438 127.320 120.400 -0.863 0.000 2.934 368 D HA 0.257 4.899 4.640 0.003 0.000 0.230 368 D C -2.334 173.289 176.300 -1.127 0.000 1.204 368 D CA -1.902 51.670 54.000 -0.713 0.000 0.873 368 D CB 3.216 43.945 40.800 -0.118 0.000 1.645 368 D HN 0.359 nan 8.370 nan 0.000 0.502 369 P HA 0.012 nan 4.420 nan 0.000 0.225 369 P C 0.722 177.619 177.300 -0.671 0.000 1.156 369 P CA 0.750 63.339 63.100 -0.853 0.000 0.787 369 P CB 0.825 31.945 31.700 -0.966 0.000 0.802 370 K N -1.325 118.700 120.400 -0.625 0.000 2.474 370 K HA 0.171 4.492 4.320 0.003 0.000 0.202 370 K C 0.209 176.724 176.600 -0.141 0.000 1.248 370 K CA 0.184 56.251 56.287 -0.367 0.000 0.946 370 K CB 0.323 32.646 32.500 -0.296 0.000 1.102 370 K HN -0.168 nan 8.250 nan 0.000 0.541 371 V N 4.597 124.471 119.914 -0.068 0.000 2.521 371 V HA 0.156 4.277 4.120 0.003 0.000 0.286 371 V C -2.208 173.849 176.094 -0.062 0.000 1.034 371 V CA -1.451 60.861 62.300 0.019 0.000 1.045 371 V CB 0.483 32.383 31.823 0.128 0.000 0.974 371 V HN 0.154 nan 8.190 nan 0.000 0.480 372 P HA 0.179 nan 4.420 nan 0.000 0.271 372 P C 0.654 177.903 177.300 -0.085 0.000 1.216 372 P CA -0.488 62.575 63.100 -0.063 0.000 0.776 372 P CB 0.486 32.163 31.700 -0.039 0.000 0.881 373 R N 1.772 122.213 120.500 -0.098 0.000 2.120 373 R HA -0.182 4.159 4.340 0.003 0.000 0.234 373 R C 1.099 177.332 176.300 -0.112 0.000 1.123 373 R CA 1.512 57.540 56.100 -0.120 0.000 0.975 373 R CB -0.792 29.450 30.300 -0.097 0.000 0.866 373 R HN 0.265 nan 8.270 nan 0.000 0.446 374 E N 0.920 121.074 120.200 -0.077 0.000 2.110 374 E HA -0.224 4.128 4.350 0.003 0.000 0.193 374 E C 1.983 178.550 176.600 -0.056 0.000 0.988 374 E CA 1.506 57.870 56.400 -0.060 0.000 0.804 374 E CB -0.120 29.555 29.700 -0.041 0.000 0.745 374 E HN 0.373 nan 8.360 nan 0.000 0.458 375 Q N 0.375 120.147 119.800 -0.047 0.000 2.119 375 Q HA -0.036 4.306 4.340 0.003 0.000 0.201 375 Q C 1.871 177.842 176.000 -0.049 0.000 0.972 375 Q CA 1.225 57.020 55.803 -0.013 0.000 0.847 375 Q CB -0.123 28.636 28.738 0.036 0.000 0.903 375 Q HN 0.359 nan 8.270 nan 0.000 0.433 376 I N -0.691 119.770 120.570 -0.182 0.000 2.226 376 I HA -0.264 3.907 4.170 0.003 0.000 0.245 376 I C 1.997 177.957 176.117 -0.262 0.000 1.100 376 I CA 0.924 61.956 61.300 -0.446 0.000 1.374 376 I CB -0.367 37.211 38.000 -0.704 0.000 1.057 376 I HN 0.059 nan 8.210 nan 0.000 0.413 377 V N 0.465 120.277 119.914 -0.170 0.000 2.295 377 V HA -0.237 3.884 4.120 0.003 0.000 0.246 377 V C 2.471 178.531 176.094 -0.057 0.000 1.049 377 V CA 1.568 63.805 62.300 -0.105 0.000 1.024 377 V CB -0.471 31.302 31.823 -0.084 0.000 0.648 377 V HN 0.234 nan 8.190 nan 0.000 0.447 378 V N 0.219 120.110 119.914 -0.037 0.000 2.295 378 V HA -0.271 3.850 4.120 0.003 0.000 0.246 378 V C 2.309 178.409 176.094 0.010 0.000 1.049 378 V CA 2.254 64.549 62.300 -0.008 0.000 1.024 378 V CB -0.726 31.100 31.823 0.005 0.000 0.648 378 V HN 0.557 nan 8.190 nan 0.000 0.447 379 D N -0.032 120.391 120.400 0.038 0.000 2.182 379 D HA -0.111 4.531 4.640 0.003 0.000 0.201 379 D C 1.878 178.214 176.300 0.059 0.000 0.986 379 D CA 1.267 55.322 54.000 0.092 0.000 0.847 379 D CB -0.080 40.884 40.800 0.273 0.000 0.942 379 D HN 0.368 nan 8.370 nan 0.000 0.467 380 L N -0.028 121.219 121.223 0.040 0.000 2.585 380 L HA 0.101 4.443 4.340 0.003 0.000 0.226 380 L C 0.681 177.543 176.870 -0.014 0.000 1.113 380 L CA 0.013 54.864 54.840 0.018 0.000 0.876 380 L CB 0.307 42.376 42.059 0.018 0.000 1.072 380 L HN -0.226 nan 8.230 nan 0.000 0.468 381 S N -1.219 114.471 115.700 -0.016 0.000 2.610 381 S HA 0.417 4.889 4.470 0.003 0.000 0.273 381 S C 0.545 175.134 174.600 -0.019 0.000 1.274 381 S CA -0.366 57.823 58.200 -0.018 0.000 1.023 381 S CB 0.618 63.808 63.200 -0.017 0.000 0.962 381 S HN 0.444 nan 8.310 nan 0.000 0.523 390 Q N 0.805 120.606 119.800 0.002 0.000 2.096 390 Q HA -0.122 4.219 4.340 0.003 0.000 0.204 390 Q C 2.001 178.005 176.000 0.006 0.000 0.982 390 Q CA 1.659 57.467 55.803 0.009 0.000 0.850 390 Q CB 0.426 29.168 28.738 0.005 0.000 0.901 390 Q HN 0.415 nan 8.270 nan 0.000 0.422 391 V N 0.280 120.190 119.914 -0.008 0.000 2.295 391 V HA -0.266 3.856 4.120 0.003 0.000 0.246 391 V C 2.176 178.252 176.094 -0.029 0.000 1.049 391 V CA 2.001 64.289 62.300 -0.020 0.000 1.024 391 V CB -0.600 31.205 31.823 -0.030 0.000 0.648 391 V HN 0.298 nan 8.190 nan 0.000 0.447 392 S N -0.240 115.445 115.700 -0.025 0.000 2.368 392 S HA -0.189 4.283 4.470 0.003 0.000 0.225 392 S C 2.075 176.657 174.600 -0.029 0.000 1.030 392 S CA 1.502 59.683 58.200 -0.031 0.000 0.999 392 S CB -0.315 62.871 63.200 -0.023 0.000 0.844 392 S HN 0.559 nan 8.310 nan 0.000 0.459 393 R N 0.341 120.838 120.500 -0.007 0.000 2.119 393 R HA 0.184 4.525 4.340 0.003 0.000 0.222 393 R C 1.631 177.950 176.300 0.032 0.000 1.088 393 R CA 0.849 56.956 56.100 0.011 0.000 0.984 393 R CB -0.141 30.184 30.300 0.042 0.000 0.884 393 R HN 0.363 nan 8.270 nan 0.000 0.447 394 L N -0.453 120.802 121.223 0.052 0.000 2.749 394 L HA 0.242 4.583 4.340 0.003 0.000 0.242 394 L C -0.120 176.772 176.870 0.037 0.000 1.103 394 L CA -0.093 54.829 54.840 0.137 0.000 0.906 394 L CB 1.057 43.188 42.059 0.121 0.000 1.228 394 L HN -0.155 nan 8.230 nan 0.000 0.517 395 V N 0.181 120.068 119.914 -0.045 0.000 2.417 395 V HA 0.437 4.558 4.120 0.003 0.000 0.291 395 V C -0.288 175.694 176.094 -0.186 0.000 1.024 395 V CA -0.263 61.977 62.300 -0.099 0.000 0.861 395 V CB 1.716 33.497 31.823 -0.069 0.000 0.985 395 V HN 0.061 nan 8.190 nan 0.000 0.436 396 T N 5.840 120.213 114.554 -0.302 0.000 2.861 396 T HA 0.678 5.029 4.350 0.003 0.000 0.287 396 T C -0.479 174.109 174.700 -0.188 0.000 1.003 396 T CA -0.257 61.650 62.100 -0.322 0.000 0.977 396 T CB 1.534 70.004 68.868 -0.664 0.000 0.996 396 T HN 0.370 nan 8.240 nan 0.000 0.448 397 I N 2.402 122.905 120.570 -0.111 0.000 2.339 397 I HA 0.342 4.514 4.170 0.003 0.000 0.290 397 I C 0.288 176.409 176.117 0.006 0.000 0.994 397 I CA -0.365 60.897 61.300 -0.064 0.000 1.191 397 I CB 1.522 39.459 38.000 -0.104 0.000 1.343 397 I HN 0.514 nan 8.210 nan 0.000 0.458 398 S N 4.221 119.971 115.700 0.083 0.000 2.541 398 S HA 0.337 4.808 4.470 0.003 0.000 0.283 398 S C 1.216 175.926 174.600 0.184 0.000 1.196 398 S CA -0.623 57.661 58.200 0.141 0.000 1.062 398 S CB 1.750 65.062 63.200 0.187 0.000 1.009 398 S HN 0.733 nan 8.310 nan 0.000 0.502 399 K N 1.570 122.050 120.400 0.133 0.000 2.148 399 K HA -0.049 4.272 4.320 0.003 0.000 0.204 399 K C 0.496 177.214 176.600 0.197 0.000 1.050 399 K CA 1.717 58.085 56.287 0.135 0.000 0.942 399 K CB -0.677 31.864 32.500 0.069 0.000 0.724 399 K HN 0.903 nan 8.250 nan 0.000 0.446 400 D N -3.261 117.186 120.400 0.078 0.000 2.602 400 D HA 0.175 4.816 4.640 0.003 0.000 0.236 400 D C -2.717 173.338 176.300 -0.408 0.000 1.209 400 D CA -1.254 52.611 54.000 -0.224 0.000 0.831 400 D CB 2.094 42.849 40.800 -0.076 0.000 1.478 400 D HN -0.101 nan 8.370 nan 0.000 0.438 401 P HA -0.097 nan 4.420 nan 0.000 0.221 401 P C 1.101 178.137 177.300 -0.439 0.000 1.150 401 P CA 0.975 63.683 63.100 -0.653 0.000 0.800 401 P CB -0.063 31.174 31.700 -0.772 0.000 0.787 402 Y N 0.663 120.855 120.300 -0.181 0.000 2.314 402 Y HA -0.071 4.481 4.550 0.003 0.000 0.293 402 Y C 2.673 178.530 175.900 -0.072 0.000 1.129 402 Y CA 0.994 59.027 58.100 -0.112 0.000 1.201 402 Y CB -0.984 37.414 38.460 -0.102 0.000 0.999 402 Y HN 0.020 nan 8.280 nan 0.000 0.541 403 E N 0.045 120.286 120.200 0.069 0.000 2.038 403 E HA -0.245 4.106 4.350 0.003 0.000 0.195 403 E C 2.441 179.057 176.600 0.026 0.000 1.000 403 E CA 1.076 57.506 56.400 0.049 0.000 0.803 403 E CB -0.252 29.486 29.700 0.064 0.000 0.750 403 E HN 0.441 nan 8.360 nan 0.000 0.448 404 A N 0.329 123.168 122.820 0.032 0.000 1.940 404 A HA -0.219 4.102 4.320 0.003 0.000 0.219 404 A C 2.328 179.903 177.584 -0.015 0.000 1.176 404 A CA 1.498 53.571 52.037 0.060 0.000 0.631 404 A CB -0.668 18.388 19.000 0.094 0.000 0.814 404 A HN 0.420 nan 8.150 nan 0.000 0.446 405 C N -0.321 118.964 119.300 -0.025 0.000 2.514 405 C HA 0.082 4.543 4.460 0.003 0.000 0.271 405 C C 0.980 175.966 174.990 -0.007 0.000 1.399 405 C CA -0.360 58.657 59.018 -0.002 0.000 1.765 405 C CB -1.140 26.603 27.740 0.005 0.000 1.893 405 C HN 0.584 nan 8.230 nan 0.000 0.531 406 D N 0.601 120.988 120.400 -0.021 0.000 2.426 406 D HA 0.302 4.943 4.640 0.003 0.000 0.261 406 D C 1.253 177.510 176.300 -0.072 0.000 1.245 406 D CA 1.532 55.515 54.000 -0.028 0.000 0.917 406 D CB -0.098 40.692 40.800 -0.017 0.000 1.123 406 D HN 0.552 nan 8.370 nan 0.000 0.508 407 G N 2.688 111.450 108.800 -0.063 0.000 2.148 407 G HA2 -0.158 3.804 3.960 0.003 0.000 0.254 407 G HA3 -0.158 3.804 3.960 0.003 0.000 0.254 407 G C 0.463 175.317 174.900 -0.077 0.000 0.981 407 G CA 0.334 45.386 45.100 -0.080 0.000 0.670 407 G HN 0.890 nan 8.290 nan 0.000 0.528 408 A N -0.532 122.262 122.820 -0.045 0.000 2.322 408 A HA 0.693 5.014 4.320 0.003 0.000 0.269 408 A C 1.062 178.668 177.584 0.037 0.000 1.094 408 A CA 0.299 52.357 52.037 0.034 0.000 0.807 408 A CB 0.310 19.349 19.000 0.064 0.000 1.047 408 A HN 0.426 nan 8.150 nan 0.000 0.487 409 H N 0.403 119.540 119.070 0.111 0.000 2.482 409 H HA 0.285 4.843 4.556 0.003 0.000 0.286 409 H C 0.677 176.169 175.328 0.274 0.000 1.017 409 H CA 1.381 57.536 56.048 0.178 0.000 1.322 409 H CB 0.460 30.318 29.762 0.159 0.000 1.426 409 H HN 0.754 nan 8.280 nan 0.000 0.546 410 A N 0.753 123.785 122.820 0.354 0.000 2.574 410 A HA 0.499 4.821 4.320 0.003 0.000 0.297 410 A C -1.147 176.599 177.584 0.270 0.000 1.062 410 A CA -0.536 51.723 52.037 0.369 0.000 0.686 410 A CB 1.761 21.005 19.000 0.406 0.000 1.285 410 A HN -0.031 nan 8.150 nan 0.000 0.403 411 V N 1.692 121.758 119.914 0.254 0.000 2.384 411 V HA 0.536 4.658 4.120 0.003 0.000 0.287 411 V C -0.514 175.702 176.094 0.204 0.000 1.020 411 V CA -0.531 61.871 62.300 0.169 0.000 0.850 411 V CB 1.439 33.326 31.823 0.106 0.000 0.987 411 V HN 0.670 nan 8.190 nan 0.000 0.436 412 V N 6.454 126.475 119.914 0.177 0.000 2.350 412 V HA 0.467 4.588 4.120 0.003 0.000 0.285 412 V C -0.094 176.088 176.094 0.146 0.000 1.014 412 V CA -0.382 62.057 62.300 0.231 0.000 0.831 412 V CB 1.612 33.561 31.823 0.211 0.000 1.000 412 V HN 0.695 nan 8.190 nan 0.000 0.433 413 I N 4.178 124.839 120.570 0.152 0.000 2.301 413 I HA 0.206 4.378 4.170 0.003 0.000 0.292 413 I C 0.668 176.856 176.117 0.118 0.000 1.046 413 I CA 0.055 61.388 61.300 0.055 0.000 1.282 413 I CB 1.033 39.068 38.000 0.058 0.000 1.409 413 I HN 0.691 nan 8.210 nan 0.000 0.484 414 C N 3.153 122.521 119.300 0.113 0.000 2.935 414 C HA 0.174 4.636 4.460 0.003 0.000 0.308 414 C C 0.986 176.020 174.990 0.073 0.000 1.263 414 C CA 0.244 59.309 59.018 0.077 0.000 1.738 414 C CB -0.010 27.781 27.740 0.086 0.000 2.237 414 C HN 0.718 nan 8.230 nan 0.000 0.600 415 T N 1.728 116.401 114.554 0.198 0.000 2.861 415 T HA 0.211 4.563 4.350 0.003 0.000 0.287 415 T C 0.208 175.012 174.700 0.174 0.000 1.003 415 T CA -0.178 61.993 62.100 0.119 0.000 0.977 415 T CB 1.391 70.352 68.868 0.156 0.000 0.996 415 T HN 0.339 nan 8.240 nan 0.000 0.448 416 E N 1.911 122.067 120.200 -0.072 0.000 2.330 416 E HA -0.028 4.323 4.350 0.003 0.000 0.210 416 E C -0.846 175.690 176.600 -0.107 0.000 1.256 416 E CA -0.537 55.846 56.400 -0.029 0.000 1.346 416 E CB -0.335 29.315 29.700 -0.083 0.000 1.308 416 E HN 0.629 nan 8.360 nan 0.000 0.441 417 W N 1.492 122.729 121.300 -0.104 0.000 2.295 417 W HA 0.018 4.679 4.660 0.002 0.000 0.335 417 W C 1.069 177.395 176.519 -0.321 0.000 1.351 417 W CA -0.383 56.763 57.345 -0.332 0.000 1.273 417 W CB 0.557 29.600 29.460 -0.696 0.000 1.214 417 W HN 0.090 nan 8.180 nan 0.000 0.563 418 D N 2.600 123.037 120.400 0.061 0.000 2.190 418 D HA -0.257 4.385 4.640 0.003 0.000 0.200 418 D C 2.213 178.517 176.300 0.008 0.000 0.992 418 D CA 1.995 56.017 54.000 0.038 0.000 0.854 418 D CB -0.261 40.571 40.800 0.054 0.000 0.936 418 D HN 0.552 nan 8.370 nan 0.000 0.462 419 M N -1.637 117.908 119.600 -0.092 0.000 2.374 419 M HA -0.066 4.416 4.480 0.003 0.000 0.264 419 M C 1.443 177.766 176.300 0.040 0.000 1.067 419 M CA 1.143 56.395 55.300 -0.080 0.000 1.103 419 M CB -0.431 32.077 32.600 -0.153 0.000 1.402 419 M HN -0.201 nan 8.290 nan 0.000 0.444 420 F N 2.519 122.558 119.950 0.148 0.000 2.206 420 F HA -0.031 4.498 4.527 0.003 0.000 0.298 420 F C 2.564 178.481 175.800 0.196 0.000 1.090 420 F CA 1.334 59.418 58.000 0.139 0.000 1.323 420 F CB -1.058 38.053 39.000 0.184 0.000 1.028 420 F HN 0.320 nan 8.300 nan 0.000 0.492 421 K N 0.161 120.762 120.400 0.336 0.000 2.209 421 K HA -0.147 4.174 4.320 0.003 0.000 0.204 421 K C 0.944 177.709 176.600 0.274 0.000 1.048 421 K CA 1.577 58.026 56.287 0.270 0.000 0.940 421 K CB -0.343 32.256 32.500 0.164 0.000 0.729 421 K HN 0.159 nan 8.250 nan 0.000 0.451 422 E N 1.103 121.425 120.200 0.204 0.000 2.479 422 E HA 0.141 4.493 4.350 0.003 0.000 0.193 422 E C 0.471 177.143 176.600 0.120 0.000 1.049 422 E CA -0.031 56.457 56.400 0.148 0.000 0.870 422 E CB 0.021 29.778 29.700 0.095 0.000 0.944 422 E HN 0.348 nan 8.360 nan 0.000 0.492 423 L N 1.503 122.766 121.223 0.067 0.000 2.467 423 L HA 0.037 4.379 4.340 0.003 0.000 0.270 423 L C 0.843 177.634 176.870 -0.132 0.000 1.205 423 L CA -0.174 54.567 54.840 -0.165 0.000 0.828 423 L CB 0.276 41.966 42.059 -0.614 0.000 1.101 423 L HN -0.161 nan 8.230 nan 0.000 0.479 424 D N 0.699 121.120 120.400 0.035 0.000 2.435 424 D HA 0.026 4.668 4.640 0.003 0.000 0.230 424 D C 0.502 176.845 176.300 0.072 0.000 1.215 424 D CA 0.185 54.246 54.000 0.102 0.000 0.947 424 D CB 0.227 41.094 40.800 0.112 0.000 1.048 424 D HN 0.274 nan 8.370 nan 0.000 0.512 425 Y N 1.665 122.076 120.300 0.185 0.000 2.516 425 Y HA -0.016 4.535 4.550 0.003 0.000 0.291 425 Y C 2.530 178.650 175.900 0.368 0.000 1.131 425 Y CA 1.184 59.429 58.100 0.242 0.000 1.281 425 Y CB -0.013 38.505 38.460 0.096 0.000 1.013 425 Y HN 0.509 nan 8.280 nan 0.000 0.554 426 E N 1.254 121.657 120.200 0.339 0.000 2.047 426 E HA -0.211 4.140 4.350 0.003 0.000 0.191 426 E C 2.078 178.792 176.600 0.190 0.000 0.987 426 E CA 1.410 57.946 56.400 0.226 0.000 0.799 426 E CB -0.704 29.074 29.700 0.130 0.000 0.752 426 E HN 0.513 nan 8.360 nan 0.000 0.449 427 R N -0.196 120.392 120.500 0.148 0.000 2.083 427 R HA -0.090 4.252 4.340 0.003 0.000 0.237 427 R C 2.527 178.917 176.300 0.151 0.000 1.137 427 R CA 1.873 58.030 56.100 0.095 0.000 0.951 427 R CB -0.552 29.757 30.300 0.016 0.000 0.851 427 R HN 0.474 nan 8.270 nan 0.000 0.434 428 I N -0.076 120.641 120.570 0.245 0.000 2.163 428 I HA -0.328 3.843 4.170 0.003 0.000 0.243 428 I C 2.714 178.989 176.117 0.262 0.000 1.085 428 I CA 1.541 63.004 61.300 0.271 0.000 1.347 428 I CB -0.631 37.534 38.000 0.275 0.000 1.044 428 I HN 0.407 nan 8.210 nan 0.000 0.408 429 H N 1.742 120.933 119.070 0.202 0.000 2.352 429 H HA -0.220 4.338 4.556 0.003 0.000 0.299 429 H C 2.350 177.607 175.328 -0.119 0.000 1.097 429 H CA 2.285 58.235 56.048 -0.163 0.000 1.311 429 H CB 0.239 29.710 29.762 -0.485 0.000 1.377 429 H HN 0.285 nan 8.280 nan 0.000 0.504 430 K N 1.595 122.006 120.400 0.018 0.000 2.103 430 K HA -0.138 4.184 4.320 0.003 0.000 0.207 430 K C 2.154 178.702 176.600 -0.088 0.000 1.048 430 K CA 1.866 58.133 56.287 -0.034 0.000 0.930 430 K CB -0.318 32.188 32.500 0.010 0.000 0.716 430 K HN 0.412 nan 8.250 nan 0.000 0.444 431 K N -1.073 119.293 120.400 -0.058 0.000 2.358 431 K HA 0.317 4.638 4.320 0.003 0.000 0.197 431 K C 0.236 176.785 176.600 -0.085 0.000 1.025 431 K CA -0.329 55.923 56.287 -0.059 0.000 1.104 431 K CB 0.267 32.755 32.500 -0.019 0.000 0.855 431 K HN 0.349 nan 8.250 nan 0.000 0.531 432 M N 1.405 120.930 119.600 -0.124 0.000 2.228 432 M HA 0.182 4.663 4.480 0.003 0.000 0.326 432 M C 0.102 176.274 176.300 -0.213 0.000 1.122 432 M CA -0.277 54.941 55.300 -0.138 0.000 1.161 432 M CB 0.743 33.284 32.600 -0.098 0.000 1.437 432 M HN -0.044 nan 8.290 nan 0.000 0.465 433 L N 2.054 123.138 121.223 -0.232 0.000 2.464 433 L HA 0.239 4.581 4.340 0.003 0.000 0.264 433 L C 0.124 176.855 176.870 -0.233 0.000 1.199 433 L CA -0.343 54.325 54.840 -0.286 0.000 0.818 433 L CB 0.207 41.949 42.059 -0.528 0.000 1.102 433 L HN 0.483 nan 8.230 nan 0.000 0.473 434 K N 1.953 122.262 120.400 -0.153 0.000 2.270 434 K HA 0.501 4.823 4.320 0.003 0.000 0.255 434 K C -2.226 174.413 176.600 0.065 0.000 0.936 434 K CA -1.721 54.511 56.287 -0.093 0.000 0.809 434 K CB 1.224 33.652 32.500 -0.120 0.000 1.131 434 K HN 0.372 nan 8.250 nan 0.000 0.427 435 P HA 0.266 nan 4.420 nan 0.000 0.275 435 P C -1.003 176.203 177.300 -0.158 0.000 1.228 435 P CA -0.530 62.517 63.100 -0.088 0.000 0.786 435 P CB 0.729 32.333 31.700 -0.159 0.000 0.927 436 A N 2.615 125.278 122.820 -0.262 0.000 2.274 436 A HA 0.612 4.933 4.320 0.003 0.000 0.309 436 A C -0.713 176.792 177.584 -0.132 0.000 1.226 436 A CA -0.518 51.460 52.037 -0.099 0.000 0.853 436 A CB -0.106 18.784 19.000 -0.183 0.000 1.146 436 A HN 0.416 nan 8.150 nan 0.000 0.518 437 F N 1.347 121.372 119.950 0.126 0.000 2.492 437 F HA 0.653 5.182 4.527 0.003 0.000 0.327 437 F C 0.203 175.939 175.800 -0.107 0.000 1.079 437 F CA -0.590 57.367 58.000 -0.073 0.000 0.967 437 F CB 1.833 40.702 39.000 -0.219 0.000 1.169 437 F HN 0.335 nan 8.300 nan 0.000 0.472 438 I N 2.510 122.965 120.570 -0.193 0.000 2.465 438 I HA 0.352 4.524 4.170 0.003 0.000 0.291 438 I C -1.381 174.456 176.117 -0.468 0.000 1.014 438 I CA -0.598 60.550 61.300 -0.253 0.000 1.093 438 I CB 1.777 39.553 38.000 -0.373 0.000 1.267 438 I HN 0.367 nan 8.210 nan 0.000 0.431 439 F N 3.613 123.587 119.950 0.041 0.000 2.366 439 F HA 0.256 4.784 4.527 0.003 0.000 0.366 439 F C 0.097 176.026 175.800 0.215 0.000 1.096 439 F CA -0.781 57.267 58.000 0.079 0.000 1.060 439 F CB 0.884 39.824 39.000 -0.100 0.000 1.282 439 F HN 0.342 nan 8.300 nan 0.000 0.450 440 D N 2.493 123.062 120.400 0.282 0.000 2.411 440 D HA 0.215 4.857 4.640 0.003 0.000 0.225 440 D C 1.059 177.490 176.300 0.218 0.000 1.156 440 D CA -0.081 54.040 54.000 0.202 0.000 0.874 440 D CB 1.454 42.311 40.800 0.096 0.000 1.034 440 D HN 0.696 nan 8.370 nan 0.000 0.502 441 G N 3.413 112.281 108.800 0.115 0.000 3.088 441 G HA2 -0.059 3.903 3.960 0.003 0.000 0.212 441 G HA3 -0.059 3.903 3.960 0.003 0.000 0.212 441 G C 1.140 175.927 174.900 -0.187 0.000 1.173 441 G CA -0.131 44.784 45.100 -0.309 0.000 0.779 441 G HN 0.321 nan 8.290 nan 0.000 0.540 442 R N -0.465 120.012 120.500 -0.039 0.000 2.531 442 R HA 0.182 4.524 4.340 0.003 0.000 0.316 442 R C 0.584 176.888 176.300 0.007 0.000 0.955 442 R CA -0.449 55.637 56.100 -0.024 0.000 1.120 442 R CB 0.292 30.603 30.300 0.018 0.000 1.361 442 R HN 0.114 nan 8.270 nan 0.000 0.534 443 R N 0.157 120.678 120.500 0.035 0.000 3.770 443 R HA -0.101 4.240 4.340 0.003 0.000 0.305 443 R C 1.089 177.423 176.300 0.056 0.000 1.184 443 R CA 1.056 57.185 56.100 0.048 0.000 0.823 443 R CB -2.988 27.321 30.300 0.016 0.000 1.285 443 R HN 0.290 nan 8.270 nan 0.000 0.499 444 V N -3.163 116.797 119.914 0.077 0.000 3.306 444 V HA 0.090 4.212 4.120 0.003 0.000 0.264 444 V C 1.789 177.937 176.094 0.090 0.000 1.149 444 V CA 1.074 63.427 62.300 0.089 0.000 1.143 444 V CB -0.158 31.747 31.823 0.137 0.000 0.767 444 V HN 0.261 nan 8.190 nan 0.000 0.476 445 L N 0.342 121.616 121.223 0.085 0.000 2.653 445 L HA 0.341 4.683 4.340 0.003 0.000 0.231 445 L C 0.107 177.068 176.870 0.151 0.000 1.153 445 L CA -0.283 54.593 54.840 0.060 0.000 0.933 445 L CB -0.482 41.533 42.059 -0.074 0.000 1.175 445 L HN 0.234 nan 8.230 nan 0.000 0.473 446 D N 1.325 121.786 120.400 0.101 0.000 2.506 446 D HA 0.202 4.843 4.640 0.003 0.000 0.234 446 D C 1.363 177.671 176.300 0.013 0.000 1.143 446 D CA 1.462 55.461 54.000 -0.001 0.000 0.871 446 D CB 0.929 41.706 40.800 -0.039 0.000 1.190 446 D HN 0.287 nan 8.370 nan 0.000 0.459 447 G N 1.268 110.051 108.800 -0.029 0.000 2.184 447 G HA2 -0.286 3.676 3.960 0.003 0.000 0.264 447 G HA3 -0.286 3.676 3.960 0.003 0.000 0.264 447 G C 0.697 175.623 174.900 0.044 0.000 0.975 447 G CA 0.084 45.185 45.100 0.002 0.000 0.642 447 G HN 0.415 nan 8.290 nan 0.000 0.536 448 L N 0.185 121.467 121.223 0.097 0.000 2.766 448 L HA 0.381 4.723 4.340 0.003 0.000 0.242 448 L C 1.940 178.848 176.870 0.063 0.000 1.136 448 L CA 0.333 55.205 54.840 0.053 0.000 0.933 448 L CB -0.428 41.619 42.059 -0.021 0.000 1.241 448 L HN 0.444 nan 8.230 nan 0.000 0.522 449 H N -0.321 118.705 119.070 -0.072 0.000 2.353 449 H HA -0.074 4.484 4.556 0.003 0.000 0.300 449 H C 1.305 176.604 175.328 -0.049 0.000 1.090 449 H CA 1.277 57.282 56.048 -0.072 0.000 1.327 449 H CB 0.420 30.150 29.762 -0.053 0.000 1.383 449 H HN 0.369 nan 8.280 nan 0.000 0.508 450 N N 1.051 119.807 118.700 0.093 0.000 2.084 450 N HA -0.130 4.612 4.740 0.003 0.000 0.190 450 N C 1.872 177.393 175.510 0.018 0.000 1.030 450 N CA 1.135 54.210 53.050 0.041 0.000 0.849 450 N CB -0.285 38.220 38.487 0.030 0.000 1.012 450 N HN 0.476 nan 8.380 nan 0.000 0.423 451 E N 0.767 120.977 120.200 0.017 0.000 2.077 451 E HA -0.034 4.317 4.350 0.003 0.000 0.193 451 E C 2.151 178.757 176.600 0.011 0.000 0.989 451 E CA 0.571 56.980 56.400 0.014 0.000 0.800 451 E CB -0.303 29.410 29.700 0.022 0.000 0.746 451 E HN 0.279 nan 8.360 nan 0.000 0.452 452 L N 0.554 121.763 121.223 -0.023 0.000 2.046 452 L HA -0.236 4.106 4.340 0.003 0.000 0.208 452 L C 2.499 179.407 176.870 0.064 0.000 1.077 452 L CA 1.357 56.198 54.840 0.001 0.000 0.747 452 L CB -0.369 41.545 42.059 -0.242 0.000 0.896 452 L HN 0.169 nan 8.230 nan 0.000 0.432 453 Q N -0.820 118.976 119.800 -0.008 0.000 2.119 453 Q HA -0.162 4.179 4.340 0.003 0.000 0.201 453 Q C 2.179 178.148 176.000 -0.053 0.000 0.972 453 Q CA 1.908 57.697 55.803 -0.024 0.000 0.847 453 Q CB -0.129 28.599 28.738 -0.017 0.000 0.903 453 Q HN 0.476 nan 8.270 nan 0.000 0.433 454 T N 1.060 115.590 114.554 -0.040 0.000 2.821 454 T HA -0.080 4.271 4.350 0.003 0.000 0.267 454 T C 1.813 176.448 174.700 -0.108 0.000 1.046 454 T CA 0.822 62.889 62.100 -0.055 0.000 1.139 454 T CB -0.122 68.729 68.868 -0.028 0.000 0.871 454 T HN 0.205 nan 8.240 nan 0.000 0.454 455 I N 0.479 120.977 120.570 -0.121 0.000 2.264 455 I HA -0.069 4.102 4.170 0.003 0.000 0.248 455 I C 2.189 177.917 176.117 -0.649 0.000 1.111 455 I CA 1.521 62.662 61.300 -0.265 0.000 1.382 455 I CB -0.208 37.724 38.000 -0.113 0.000 1.060 455 I HN 0.529 nan 8.210 nan 0.000 0.418 456 G N -0.787 107.677 108.800 -0.560 0.000 2.559 456 G HA2 -0.136 3.826 3.960 0.003 0.000 0.202 456 G HA3 -0.136 3.826 3.960 0.003 0.000 0.202 456 G C 0.134 174.824 174.900 -0.350 0.000 0.992 456 G CA -0.733 44.042 45.100 -0.542 0.000 0.764 456 G HN 0.113 nan 8.290 nan 0.000 0.525 457 F N 1.802 121.610 119.950 -0.236 0.000 2.471 457 F HA 0.453 4.982 4.527 0.003 0.000 0.353 457 F C 1.109 176.775 175.800 -0.223 0.000 1.113 457 F CA 0.143 58.053 58.000 -0.149 0.000 1.262 457 F CB 0.923 39.834 39.000 -0.150 0.000 1.146 457 F HN 0.080 nan 8.300 nan 0.000 0.578 458 Q N 3.939 123.661 119.800 -0.130 0.000 2.337 458 Q HA 0.360 4.702 4.340 0.003 0.000 0.255 458 Q C -1.091 174.809 176.000 -0.168 0.000 0.997 458 Q CA -0.718 54.975 55.803 -0.185 0.000 0.925 458 Q CB 0.717 29.258 28.738 -0.329 0.000 1.212 458 Q HN 0.627 nan 8.270 nan 0.000 0.436 459 I N 3.518 123.982 120.570 -0.178 0.000 2.354 459 I HA 0.322 4.494 4.170 0.003 0.000 0.292 459 I C -1.193 174.795 176.117 -0.215 0.000 0.989 459 I CA 0.075 61.195 61.300 -0.301 0.000 1.188 459 I CB 1.296 38.998 38.000 -0.497 0.000 1.342 459 I HN 0.624 nan 8.210 nan 0.000 0.457 460 E N 4.557 124.626 120.200 -0.218 0.000 2.266 460 E HA 0.560 4.912 4.350 0.003 0.000 0.268 460 E C -1.086 175.575 176.600 0.102 0.000 0.879 460 E CA -0.949 55.437 56.400 -0.022 0.000 0.762 460 E CB 2.250 31.961 29.700 0.019 0.000 1.199 460 E HN 0.593 nan 8.360 nan 0.000 0.422 461 T N 1.405 116.072 114.554 0.188 0.000 2.883 461 T HA 0.424 4.776 4.350 0.003 0.000 0.301 461 T C -0.683 174.131 174.700 0.189 0.000 1.158 461 T CA -0.602 61.629 62.100 0.218 0.000 1.007 461 T CB 0.890 69.893 68.868 0.225 0.000 1.186 461 T HN 0.358 nan 8.240 nan 0.000 0.499 462 I N 2.738 123.405 120.570 0.162 0.000 2.683 462 I HA 0.310 4.482 4.170 0.003 0.000 0.286 462 I C 1.546 177.700 176.117 0.062 0.000 1.175 462 I CA 1.461 62.821 61.300 0.099 0.000 1.429 462 I CB 0.628 38.634 38.000 0.011 0.000 1.371 462 I HN 1.061 nan 8.210 nan 0.000 0.569 463 G N 4.464 113.297 108.800 0.054 0.000 2.143 463 G HA2 -0.295 3.667 3.960 0.003 0.000 0.249 463 G HA3 -0.295 3.667 3.960 0.003 0.000 0.249 463 G C 0.049 174.969 174.900 0.033 0.000 0.981 463 G CA 0.230 45.352 45.100 0.036 0.000 0.665 463 G HN 0.667 nan 8.290 nan 0.000 0.528 464 K N 0.108 120.538 120.400 0.049 0.000 2.482 464 K HA 0.546 4.867 4.320 0.003 0.000 0.251 464 K C 0.068 176.703 176.600 0.058 0.000 0.936 464 K CA -0.988 55.324 56.287 0.041 0.000 0.791 464 K CB 1.188 33.708 32.500 0.033 0.000 1.213 464 K HN 0.126 nan 8.250 nan 0.000 0.428 465 K N 3.219 123.646 120.400 0.045 0.000 2.326 465 K HA 0.162 4.484 4.320 0.003 0.000 0.275 465 K C -0.442 176.192 176.600 0.057 0.000 1.018 465 K CA -0.528 55.789 56.287 0.049 0.000 0.962 465 K CB 0.867 33.389 32.500 0.037 0.000 0.953 465 K HN 0.376 nan 8.250 nan 0.000 0.475 466 V N 0.000 119.951 119.914 0.061 0.000 2.409 466 V HA 0.000 4.122 4.120 0.003 0.000 0.244 466 V CA 0.000 62.338 62.300 0.064 0.000 1.235 466 V CB 0.000 31.867 31.823 0.073 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556