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 1qxk_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.648 176.600 0.079 0.000 1.382 2 E CA 0.000 56.431 56.400 0.051 0.000 0.976 2 E CB 0.000 29.724 29.700 0.039 0.000 0.812 3 M N -0.079 119.574 119.600 0.088 0.000 2.541 3 M HA 0.363 4.841 4.480 -0.003 0.000 0.252 3 M C 1.531 177.982 176.300 0.252 0.000 1.125 3 M CA 1.349 56.740 55.300 0.152 0.000 1.091 3 M CB 0.090 32.737 32.600 0.077 0.000 1.420 3 M HN 0.477 nan 8.290 nan 0.000 0.486 4 E N 1.782 122.086 120.200 0.172 0.000 2.106 4 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 4 E C 1.651 178.397 176.600 0.242 0.000 0.984 4 E CA 1.047 57.563 56.400 0.194 0.000 0.806 4 E CB 0.223 29.974 29.700 0.084 0.000 0.750 4 E HN 0.414 nan 8.360 nan 0.000 0.458 5 K N 0.829 121.326 120.400 0.162 0.000 2.020 5 K HA -0.231 4.087 4.320 -0.003 0.000 0.212 5 K C 2.091 178.773 176.600 0.136 0.000 1.050 5 K CA 1.577 57.940 56.287 0.126 0.000 0.929 5 K CB -0.546 32.006 32.500 0.085 0.000 0.714 5 K HN 0.323 nan 8.250 nan 0.000 0.443 6 E N 0.028 120.324 120.200 0.160 0.000 2.110 6 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 6 E C 1.961 178.618 176.600 0.095 0.000 0.988 6 E CA 0.638 57.109 56.400 0.119 0.000 0.804 6 E CB -0.132 29.680 29.700 0.186 0.000 0.745 6 E HN 0.184 nan 8.360 nan 0.000 0.458 7 F N 1.917 121.931 119.950 0.107 0.000 2.025 7 F HA -0.260 4.266 4.527 -0.002 0.000 0.297 7 F C 2.187 178.019 175.800 0.054 0.000 1.132 7 F CA 2.305 60.381 58.000 0.128 0.000 1.191 7 F CB -0.362 38.787 39.000 0.249 0.000 0.963 7 F HN 0.006 nan 8.300 nan 0.000 0.481 8 E N -0.027 120.299 120.200 0.210 0.000 2.049 8 E HA -0.334 4.015 4.350 -0.003 0.000 0.198 8 E C 2.075 178.631 176.600 -0.073 0.000 1.007 8 E CA 1.797 58.241 56.400 0.073 0.000 0.809 8 E CB -0.536 29.233 29.700 0.116 0.000 0.749 8 E HN 0.484 nan 8.360 nan 0.000 0.450 9 Q N 0.748 120.505 119.800 -0.072 0.000 2.062 9 Q HA -0.201 4.137 4.340 -0.003 0.000 0.209 9 Q C 1.927 177.778 176.000 -0.249 0.000 0.996 9 Q CA 2.079 57.807 55.803 -0.125 0.000 0.859 9 Q CB -0.503 28.178 28.738 -0.095 0.000 0.920 9 Q HN 0.482 nan 8.270 nan 0.000 0.415 10 I N -0.004 120.306 120.570 -0.433 0.000 2.353 10 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 10 I C 1.900 177.606 176.117 -0.684 0.000 1.119 10 I CA 1.143 61.995 61.300 -0.746 0.000 1.417 10 I CB -0.417 36.717 38.000 -1.443 0.000 1.078 10 I HN 0.211 nan 8.210 nan 0.000 0.421 11 D N 1.605 121.715 120.400 -0.482 0.000 2.084 11 D HA -0.170 4.469 4.640 -0.003 0.000 0.196 11 D C 2.095 178.331 176.300 -0.107 0.000 0.985 11 D CA 1.407 55.302 54.000 -0.176 0.000 0.826 11 D CB 0.005 40.710 40.800 -0.158 0.000 0.978 11 D HN 0.321 nan 8.370 nan 0.000 0.456 12 K N 0.219 120.557 120.400 -0.103 0.000 2.209 12 K HA -0.058 4.261 4.320 -0.003 0.000 0.204 12 K C 1.576 178.133 176.600 -0.072 0.000 1.048 12 K CA 1.648 57.900 56.287 -0.059 0.000 0.940 12 K CB -0.456 32.020 32.500 -0.041 0.000 0.729 12 K HN 0.078 nan 8.250 nan 0.000 0.451 13 S N -0.569 115.059 115.700 -0.119 0.000 2.557 13 S HA 0.264 4.733 4.470 -0.003 0.000 0.223 13 S C 1.110 175.642 174.600 -0.114 0.000 0.969 13 S CA -0.305 57.830 58.200 -0.109 0.000 0.927 13 S CB -0.232 62.892 63.200 -0.127 0.000 0.806 13 S HN 0.555 nan 8.310 nan 0.000 0.489 14 G N 2.341 111.074 108.800 -0.111 0.000 2.424 14 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.294 14 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.294 14 G C 0.331 175.179 174.900 -0.087 0.000 0.939 14 G CA 0.499 45.563 45.100 -0.060 0.000 1.143 14 G HN 1.258 nan 8.290 nan 0.000 0.507 15 S N -2.221 113.341 115.700 -0.230 0.000 2.624 15 S HA 0.277 4.745 4.470 -0.003 0.000 0.246 15 S C 1.240 175.704 174.600 -0.227 0.000 1.072 15 S CA 0.012 58.093 58.200 -0.197 0.000 1.045 15 S CB -0.076 62.999 63.200 -0.209 0.000 0.851 15 S HN 0.529 nan 8.310 nan 0.000 0.480 16 W N 1.991 123.242 121.300 -0.081 0.000 2.354 16 W HA 0.018 4.677 4.660 -0.002 0.000 0.315 16 W C 2.761 179.297 176.519 0.027 0.000 1.206 16 W CA 1.155 58.460 57.345 -0.067 0.000 1.290 16 W CB -0.621 28.779 29.460 -0.101 0.000 1.152 16 W HN 0.493 nan 8.180 nan 0.000 0.489 17 A N 0.613 123.597 122.820 0.273 0.000 1.927 17 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 17 A C 2.013 179.705 177.584 0.181 0.000 1.185 17 A CA 2.933 55.106 52.037 0.227 0.000 0.639 17 A CB -1.374 17.714 19.000 0.146 0.000 0.820 17 A HN 0.275 nan 8.150 nan 0.000 0.451 18 A N -0.404 122.473 122.820 0.094 0.000 1.872 18 A HA 0.000 4.318 4.320 -0.003 0.000 0.214 18 A C 2.128 179.743 177.584 0.051 0.000 1.187 18 A CA 1.387 53.449 52.037 0.042 0.000 0.614 18 A CB -0.552 18.442 19.000 -0.010 0.000 0.826 18 A HN 0.484 nan 8.150 nan 0.000 0.442 19 I N -1.588 119.009 120.570 0.046 0.000 2.361 19 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 19 I C 2.467 178.692 176.117 0.181 0.000 1.133 19 I CA 1.547 62.883 61.300 0.061 0.000 1.413 19 I CB -0.318 37.661 38.000 -0.035 0.000 1.073 19 I HN 0.565 nan 8.210 nan 0.000 0.424 20 Y N 1.827 122.204 120.300 0.130 0.000 2.163 20 Y HA -0.294 4.254 4.550 -0.003 0.000 0.288 20 Y C 2.609 178.577 175.900 0.114 0.000 1.136 20 Y CA 1.855 60.046 58.100 0.152 0.000 1.147 20 Y CB -0.564 37.996 38.460 0.167 0.000 0.987 20 Y HN 0.103 nan 8.280 nan 0.000 0.509 21 Q N 0.576 120.319 119.800 -0.095 0.000 2.170 21 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 21 Q C 1.915 177.858 176.000 -0.096 0.000 0.976 21 Q CA 2.020 57.714 55.803 -0.183 0.000 0.858 21 Q CB -0.687 28.018 28.738 -0.053 0.000 0.907 21 Q HN 0.531 nan 8.270 nan 0.000 0.433 22 D N -0.577 119.811 120.400 -0.019 0.000 2.218 22 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 22 D C 1.584 177.908 176.300 0.040 0.000 0.976 22 D CA 1.024 55.040 54.000 0.026 0.000 0.853 22 D CB 0.083 40.905 40.800 0.036 0.000 0.939 22 D HN 0.421 nan 8.370 nan 0.000 0.481 23 I N 0.137 120.711 120.570 0.006 0.000 2.480 23 I HA -0.115 4.053 4.170 -0.003 0.000 0.251 23 I C 2.522 178.620 176.117 -0.032 0.000 1.124 23 I CA 0.318 61.630 61.300 0.020 0.000 1.444 23 I CB -0.038 38.014 38.000 0.087 0.000 1.098 23 I HN -0.143 nan 8.210 nan 0.000 0.428 24 R N -0.192 120.227 120.500 -0.135 0.000 2.120 24 R HA -0.223 4.115 4.340 -0.003 0.000 0.234 24 R C 2.266 178.556 176.300 -0.016 0.000 1.123 24 R CA 1.486 57.516 56.100 -0.118 0.000 0.975 24 R CB -0.579 29.589 30.300 -0.221 0.000 0.866 24 R HN 0.396 nan 8.270 nan 0.000 0.446 25 H N 1.132 120.153 119.070 -0.083 0.000 2.395 25 H HA -0.009 4.546 4.556 -0.002 0.000 0.299 25 H C 1.316 176.615 175.328 -0.047 0.000 1.070 25 H CA 1.479 57.492 56.048 -0.057 0.000 1.356 25 H CB 0.258 29.990 29.762 -0.049 0.000 1.401 25 H HN 0.249 nan 8.280 nan 0.000 0.524 26 E N 0.157 120.292 120.200 -0.108 0.000 2.318 26 E HA 0.171 4.519 4.350 -0.003 0.000 0.193 26 E C 0.899 177.428 176.600 -0.120 0.000 0.998 26 E CA 0.235 56.546 56.400 -0.149 0.000 0.859 26 E CB 0.215 29.891 29.700 -0.041 0.000 0.812 26 E HN 0.466 nan 8.360 nan 0.000 0.492 27 A N 1.657 124.433 122.820 -0.073 0.000 2.583 27 A HA 0.037 4.355 4.320 -0.003 0.000 0.231 27 A C 0.508 178.026 177.584 -0.110 0.000 1.065 27 A CA 0.015 52.027 52.037 -0.041 0.000 0.760 27 A CB 0.270 19.275 19.000 0.008 0.000 1.001 27 A HN 0.074 nan 8.150 nan 0.000 0.509 28 S N 0.099 115.734 115.700 -0.109 0.000 2.600 28 S HA 0.401 4.870 4.470 -0.003 0.000 0.265 28 S C -0.214 174.137 174.600 -0.415 0.000 1.325 28 S CA -0.030 57.964 58.200 -0.342 0.000 1.002 28 S CB 0.618 63.635 63.200 -0.304 0.000 0.921 28 S HN 0.750 nan 8.310 nan 0.000 0.554 29 D N 0.347 120.238 120.400 -0.848 0.000 2.470 29 D HA 0.446 5.084 4.640 -0.003 0.000 0.233 29 D C -1.609 174.133 176.300 -0.931 0.000 1.372 29 D CA -0.338 53.299 54.000 -0.604 0.000 0.994 29 D CB 0.291 40.923 40.800 -0.279 0.000 1.377 29 D HN 0.187 nan 8.370 nan 0.000 0.586 30 F N 2.041 121.647 119.950 -0.572 0.000 2.618 30 F HA 0.648 5.174 4.527 -0.002 0.000 0.332 30 F C -1.758 173.996 175.800 -0.076 0.000 1.061 30 F CA -2.062 55.681 58.000 -0.427 0.000 0.974 30 F CB 0.817 39.429 39.000 -0.648 0.000 1.310 30 F HN 0.054 nan 8.300 nan 0.000 0.491 31 P HA 0.223 nan 4.420 nan 0.000 0.275 31 P C -0.884 176.592 177.300 0.293 0.000 1.228 31 P CA -0.239 62.989 63.100 0.214 0.000 0.786 31 P CB 0.488 32.276 31.700 0.146 0.000 0.927 32 C N 2.318 121.756 119.300 0.231 0.000 2.955 32 C HA 0.265 4.723 4.460 -0.003 0.000 0.229 32 C C 1.755 176.805 174.990 0.100 0.000 1.842 32 C CA -0.341 58.797 59.018 0.199 0.000 1.539 32 C CB -1.167 26.689 27.740 0.194 0.000 2.869 32 C HN 0.688 nan 8.230 nan 0.000 0.503 33 R N 0.526 121.076 120.500 0.084 0.000 2.081 33 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 33 R C 1.974 178.265 176.300 -0.015 0.000 1.131 33 R CA 1.382 57.503 56.100 0.034 0.000 0.960 33 R CB -0.234 30.089 30.300 0.039 0.000 0.856 33 R HN 0.462 nan 8.270 nan 0.000 0.436 34 V N 1.191 121.102 119.914 -0.005 0.000 2.343 34 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 34 V C 2.434 178.347 176.094 -0.301 0.000 1.051 34 V CA 1.979 64.235 62.300 -0.074 0.000 1.036 34 V CB -0.780 31.067 31.823 0.039 0.000 0.654 34 V HN 0.426 nan 8.190 nan 0.000 0.451 35 A N -0.762 121.902 122.820 -0.260 0.000 2.019 35 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 35 A C 2.127 179.528 177.584 -0.305 0.000 1.164 35 A CA 1.376 53.134 52.037 -0.465 0.000 0.644 35 A CB -0.283 18.712 19.000 -0.008 0.000 0.805 35 A HN 0.390 nan 8.150 nan 0.000 0.449 36 K N -0.297 120.013 120.400 -0.151 0.000 2.444 36 K HA 0.253 4.571 4.320 -0.003 0.000 0.193 36 K C 0.154 176.697 176.600 -0.096 0.000 1.024 36 K CA -0.076 56.157 56.287 -0.089 0.000 1.077 36 K CB -0.309 32.175 32.500 -0.026 0.000 0.833 36 K HN 0.481 nan 8.250 nan 0.000 0.517 37 L N 3.242 124.382 121.223 -0.138 0.000 2.485 37 L HA -0.010 4.328 4.340 -0.003 0.000 0.275 37 L C -0.786 176.028 176.870 -0.093 0.000 1.207 37 L CA -0.947 53.832 54.840 -0.102 0.000 0.855 37 L CB 0.138 42.130 42.059 -0.112 0.000 1.114 37 L HN -0.058 nan 8.230 nan 0.000 0.485 38 P HA -0.219 nan 4.420 nan 0.000 0.218 38 P C 1.251 178.529 177.300 -0.038 0.000 1.148 38 P CA 1.252 64.330 63.100 -0.037 0.000 0.822 38 P CB 0.099 31.787 31.700 -0.021 0.000 0.784 39 K N 0.125 120.499 120.400 -0.043 0.000 2.211 39 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 39 K C 0.821 177.399 176.600 -0.038 0.000 1.047 39 K CA 1.109 57.377 56.287 -0.031 0.000 0.935 39 K CB -0.228 32.255 32.500 -0.030 0.000 0.728 39 K HN 0.082 nan 8.250 nan 0.000 0.452 40 N N 0.716 119.361 118.700 -0.092 0.000 2.273 40 N HA -0.019 4.720 4.740 -0.003 0.000 0.231 40 N C 0.778 176.249 175.510 -0.066 0.000 1.134 40 N CA -0.050 52.934 53.050 -0.109 0.000 0.856 40 N CB 0.786 39.037 38.487 -0.393 0.000 1.068 40 N HN 0.063 nan 8.380 nan 0.000 0.510 41 K N 2.316 122.694 120.400 -0.037 0.000 2.032 41 K HA -0.089 4.230 4.320 -0.003 0.000 0.209 41 K C 1.127 177.736 176.600 0.015 0.000 1.048 41 K CA 1.256 57.535 56.287 -0.013 0.000 0.927 41 K CB -0.230 32.266 32.500 -0.006 0.000 0.712 41 K HN 0.345 nan 8.250 nan 0.000 0.441 42 N N 0.301 119.018 118.700 0.029 0.000 2.515 42 N HA -0.076 4.662 4.740 -0.003 0.000 0.191 42 N C 0.827 176.378 175.510 0.069 0.000 1.182 42 N CA 0.512 53.587 53.050 0.040 0.000 0.879 42 N CB -0.133 38.379 38.487 0.041 0.000 0.984 42 N HN 0.128 nan 8.380 nan 0.000 0.453 43 R N -0.812 119.750 120.500 0.103 0.000 2.397 43 R HA 0.239 4.578 4.340 -0.003 0.000 0.241 43 R C -0.534 175.863 176.300 0.162 0.000 0.914 43 R CA -0.215 55.986 56.100 0.169 0.000 1.071 43 R CB 0.161 30.635 30.300 0.290 0.000 1.116 43 R HN 0.182 nan 8.270 nan 0.000 0.524 44 N N 0.718 119.478 118.700 0.099 0.000 2.342 44 N HA 0.138 4.877 4.740 -0.003 0.000 0.293 44 N C 0.111 175.599 175.510 -0.036 0.000 1.026 44 N CA -0.274 52.816 53.050 0.067 0.000 0.857 44 N CB 2.310 40.850 38.487 0.087 0.000 1.256 44 N HN 0.001 nan 8.380 nan 0.000 0.484 45 R N 1.622 122.039 120.500 -0.138 0.000 2.080 45 R HA 0.048 4.387 4.340 -0.003 0.000 0.222 45 R C -0.408 175.602 176.300 -0.484 0.000 1.107 45 R CA 1.218 57.086 56.100 -0.387 0.000 0.980 45 R CB 0.240 30.172 30.300 -0.612 0.000 0.879 45 R HN 0.478 nan 8.270 nan 0.000 0.439 46 Y N -0.053 120.270 120.300 0.038 0.000 2.361 46 Y HA 0.338 4.886 4.550 -0.002 0.000 0.337 46 Y C 0.466 176.389 175.900 0.038 0.000 0.965 46 Y CA -1.236 56.887 58.100 0.039 0.000 1.091 46 Y CB 1.791 40.275 38.460 0.040 0.000 1.182 46 Y HN -0.091 nan 8.280 nan 0.000 0.450 47 R N 0.290 120.902 120.500 0.187 0.000 2.193 47 R HA -0.107 4.232 4.340 -0.003 0.000 0.229 47 R C 0.471 176.836 176.300 0.109 0.000 1.110 47 R CA 1.591 57.759 56.100 0.114 0.000 0.988 47 R CB -0.033 30.318 30.300 0.085 0.000 0.871 47 R HN 0.650 nan 8.270 nan 0.000 0.458 48 D N 0.337 120.815 120.400 0.129 0.000 2.328 48 D HA 0.002 4.640 4.640 -0.003 0.000 0.221 48 D C -0.175 176.175 176.300 0.084 0.000 1.072 48 D CA 0.054 54.107 54.000 0.089 0.000 0.850 48 D CB 0.434 41.272 40.800 0.064 0.000 0.922 48 D HN -0.014 nan 8.370 nan 0.000 0.516 49 V N 0.991 120.979 119.914 0.123 0.000 2.380 49 V HA 0.308 4.426 4.120 -0.003 0.000 0.272 49 V C -0.430 175.709 176.094 0.075 0.000 1.011 49 V CA -0.571 61.786 62.300 0.095 0.000 0.826 49 V CB 1.192 33.113 31.823 0.163 0.000 1.040 49 V HN 0.035 nan 8.190 nan 0.000 0.441 50 S N 5.812 121.524 115.700 0.020 0.000 2.566 50 S HA 0.718 5.186 4.470 -0.003 0.000 0.298 50 S C -2.842 171.711 174.600 -0.078 0.000 1.083 50 S CA -1.231 56.987 58.200 0.030 0.000 0.978 50 S CB 2.747 65.986 63.200 0.064 0.000 1.073 50 S HN 0.547 nan 8.310 nan 0.000 0.491 51 P HA 0.392 nan 4.420 nan 0.000 0.290 51 P C -0.965 176.335 177.300 0.001 0.000 1.276 51 P CA -0.492 62.556 63.100 -0.087 0.000 0.808 51 P CB 0.306 32.004 31.700 -0.004 0.000 0.966 52 F N 1.421 121.398 119.950 0.044 0.000 2.490 52 F HA 0.021 4.547 4.527 -0.003 0.000 0.336 52 F C 1.960 177.743 175.800 -0.029 0.000 1.178 52 F CA 0.296 58.314 58.000 0.030 0.000 1.301 52 F CB -0.342 38.646 39.000 -0.019 0.000 1.175 52 F HN 0.320 nan 8.300 nan 0.000 0.593 53 D N -0.082 120.460 120.400 0.238 0.000 2.117 53 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 53 D C 2.032 178.380 176.300 0.079 0.000 0.982 53 D CA 2.015 56.100 54.000 0.141 0.000 0.828 53 D CB -0.485 40.398 40.800 0.139 0.000 0.967 53 D HN 0.780 nan 8.370 nan 0.000 0.464 54 H N 0.463 119.570 119.070 0.062 0.000 2.456 54 H HA 0.013 4.568 4.556 -0.003 0.000 0.296 54 H C 1.414 176.778 175.328 0.060 0.000 1.079 54 H CA 1.780 57.823 56.048 -0.008 0.000 1.322 54 H CB -0.249 29.404 29.762 -0.180 0.000 1.388 54 H HN 0.037 nan 8.280 nan 0.000 0.538 55 S N 0.479 115.933 115.700 -0.410 0.000 2.593 55 S HA 0.161 4.629 4.470 -0.003 0.000 0.236 55 S C 0.652 175.240 174.600 -0.019 0.000 0.991 55 S CA -0.865 57.267 58.200 -0.114 0.000 0.963 55 S CB -0.070 63.089 63.200 -0.069 0.000 0.865 55 S HN 0.634 nan 8.310 nan 0.000 0.488 56 R N 0.999 121.492 120.500 -0.012 0.000 2.582 56 R HA 0.419 4.757 4.340 -0.003 0.000 0.271 56 R C -0.414 175.878 176.300 -0.013 0.000 1.078 56 R CA -0.653 55.444 56.100 -0.005 0.000 1.127 56 R CB 0.282 30.605 30.300 0.038 0.000 1.038 56 R HN 0.117 nan 8.270 nan 0.000 0.500 57 I N 2.502 123.037 120.570 -0.058 0.000 2.371 57 I HA 0.163 4.331 4.170 -0.003 0.000 0.290 57 I C 0.329 176.413 176.117 -0.056 0.000 1.028 57 I CA -0.357 60.908 61.300 -0.057 0.000 1.345 57 I CB 1.171 39.107 38.000 -0.106 0.000 1.407 57 I HN 0.623 nan 8.210 nan 0.000 0.501 58 K N 6.756 127.163 120.400 0.012 0.000 2.185 58 K HA 0.521 4.839 4.320 -0.003 0.000 0.269 58 K C -0.519 176.138 176.600 0.094 0.000 0.987 58 K CA -0.721 55.591 56.287 0.041 0.000 0.865 58 K CB 1.767 34.309 32.500 0.071 0.000 1.090 58 K HN 0.411 nan 8.250 nan 0.000 0.450 59 L N 2.932 124.174 121.223 0.032 0.000 2.439 59 L HA 0.100 4.439 4.340 -0.003 0.000 0.269 59 L C 0.717 177.711 176.870 0.207 0.000 1.179 59 L CA -0.151 54.712 54.840 0.038 0.000 0.828 59 L CB 0.176 42.210 42.059 -0.042 0.000 1.106 59 L HN 0.604 nan 8.230 nan 0.000 0.467 60 H N 2.141 121.217 119.070 0.010 0.000 2.638 60 H HA 0.130 4.684 4.556 -0.003 0.000 0.232 60 H C -0.506 174.837 175.328 0.025 0.000 1.756 60 H CA -0.484 55.578 56.048 0.024 0.000 1.234 60 H CB 0.058 29.847 29.762 0.045 0.000 1.616 60 H HN 0.507 nan 8.280 nan 0.000 0.510 61 Q N -0.433 119.441 119.800 0.122 0.000 2.359 61 Q HA 0.272 4.611 4.340 -0.003 0.000 0.274 61 Q C -0.180 175.849 176.000 0.050 0.000 1.074 61 Q CA -0.909 54.940 55.803 0.076 0.000 0.810 61 Q CB 1.789 30.565 28.738 0.064 0.000 1.342 61 Q HN 0.275 nan 8.270 nan 0.000 0.427 62 E N 0.848 121.072 120.200 0.040 0.000 2.418 62 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 62 E C 0.273 176.890 176.600 0.027 0.000 1.026 62 E CA 0.756 57.174 56.400 0.029 0.000 0.862 62 E CB 0.257 29.972 29.700 0.024 0.000 0.799 62 E HN 0.643 nan 8.360 nan 0.000 0.518 63 D N 1.293 121.711 120.400 0.031 0.000 1.865 63 D HA -0.096 4.542 4.640 -0.003 0.000 0.279 63 D C 0.360 176.674 176.300 0.023 0.000 1.015 63 D CA 0.823 54.841 54.000 0.029 0.000 0.925 63 D CB 0.069 40.892 40.800 0.038 0.000 1.252 63 D HN -0.096 nan 8.370 nan 0.000 0.480 64 N N -0.009 118.700 118.700 0.015 0.000 2.407 64 N HA 0.115 4.853 4.740 -0.003 0.000 0.277 64 N C -1.019 174.485 175.510 -0.010 0.000 0.995 64 N CA -0.381 52.674 53.050 0.009 0.000 0.903 64 N CB 1.434 39.922 38.487 0.001 0.000 1.218 64 N HN 0.185 nan 8.380 nan 0.000 0.487 65 D N 2.206 122.620 120.400 0.025 0.000 2.325 65 D HA -0.037 4.601 4.640 -0.003 0.000 0.225 65 D C -0.052 176.256 176.300 0.012 0.000 1.096 65 D CA -0.092 53.919 54.000 0.018 0.000 0.844 65 D CB -0.540 40.287 40.800 0.045 0.000 0.925 65 D HN 0.385 nan 8.370 nan 0.000 0.513 66 Y N 0.870 121.108 120.300 -0.103 0.000 2.299 66 Y HA 0.502 5.051 4.550 -0.003 0.000 0.326 66 Y C -0.522 175.291 175.900 -0.144 0.000 1.164 66 Y CA -0.879 57.162 58.100 -0.098 0.000 1.234 66 Y CB 0.675 39.093 38.460 -0.071 0.000 1.219 66 Y HN 0.012 nan 8.280 nan 0.000 0.497 67 I N 5.832 125.675 120.570 -1.210 0.000 2.731 67 I HA 0.160 4.328 4.170 -0.003 0.000 0.289 67 I C -1.426 174.081 176.117 -1.017 0.000 1.399 67 I CA -0.741 60.035 61.300 -0.874 0.000 1.048 67 I CB 1.401 39.160 38.000 -0.402 0.000 1.345 67 I HN 0.655 nan 8.210 nan 0.000 0.425 68 N N 6.453 124.769 118.700 -0.641 0.000 2.498 68 N HA 0.420 5.158 4.740 -0.003 0.000 0.277 68 N C -1.056 174.331 175.510 -0.206 0.000 1.208 68 N CA 0.443 53.314 53.050 -0.298 0.000 1.029 68 N CB 0.168 38.627 38.487 -0.045 0.000 1.403 68 N HN 0.644 nan 8.380 nan 0.000 0.500 69 A N 1.642 124.332 122.820 -0.216 0.000 2.566 69 A HA 0.603 4.921 4.320 -0.003 0.000 0.297 69 A C -0.991 176.529 177.584 -0.105 0.000 1.059 69 A CA -0.682 51.268 52.037 -0.145 0.000 0.691 69 A CB 1.114 20.008 19.000 -0.176 0.000 1.282 69 A HN 0.340 nan 8.150 nan 0.000 0.401 70 S N 0.740 116.404 115.700 -0.061 0.000 2.500 70 S HA 0.605 5.073 4.470 -0.003 0.000 0.301 70 S C -0.839 173.763 174.600 0.004 0.000 1.092 70 S CA -0.519 57.668 58.200 -0.021 0.000 1.030 70 S CB 1.547 64.746 63.200 -0.003 0.000 1.031 70 S HN 1.137 nan 8.310 nan 0.000 0.483 71 L N 4.121 125.354 121.223 0.017 0.000 2.261 71 L HA 0.532 4.870 4.340 -0.003 0.000 0.289 71 L C -1.051 175.791 176.870 -0.046 0.000 1.059 71 L CA -0.047 54.789 54.840 -0.007 0.000 0.816 71 L CB -0.294 41.758 42.059 -0.011 0.000 1.191 71 L HN 0.607 nan 8.230 nan 0.000 0.431 72 I N 5.465 125.986 120.570 -0.082 0.000 2.304 72 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 72 I C 0.052 175.914 176.117 -0.425 0.000 1.018 72 I CA -0.417 60.697 61.300 -0.311 0.000 1.260 72 I CB 0.837 38.817 38.000 -0.034 0.000 1.390 72 I HN 0.597 nan 8.210 nan 0.000 0.475 73 K N 7.741 127.575 120.400 -0.944 0.000 2.449 73 K HA 0.428 4.747 4.320 -0.003 0.000 0.257 73 K C -0.943 175.419 176.600 -0.396 0.000 0.989 73 K CA -0.733 55.250 56.287 -0.506 0.000 0.916 73 K CB 0.839 33.142 32.500 -0.328 0.000 1.136 73 K HN 0.453 nan 8.250 nan 0.000 0.439 74 M N 3.877 123.388 119.600 -0.148 0.000 2.151 74 M HA 0.136 4.614 4.480 -0.003 0.000 0.349 74 M C 0.846 177.147 176.300 0.001 0.000 1.284 74 M CA 0.141 55.435 55.300 -0.011 0.000 1.173 74 M CB 0.602 33.245 32.600 0.070 0.000 1.469 74 M HN 0.708 nan 8.290 nan 0.000 0.439 75 E N 1.945 122.167 120.200 0.038 0.000 2.013 75 E HA -0.266 4.083 4.350 -0.003 0.000 0.202 75 E C 1.477 178.091 176.600 0.024 0.000 1.018 75 E CA 2.016 58.436 56.400 0.034 0.000 0.834 75 E CB 0.168 29.906 29.700 0.063 0.000 0.770 75 E HN 0.780 nan 8.360 nan 0.000 0.459 76 E N 0.136 120.358 120.200 0.037 0.000 2.085 76 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 76 E C 1.847 178.458 176.600 0.018 0.000 0.994 76 E CA 1.170 57.586 56.400 0.028 0.000 0.801 76 E CB -0.120 29.602 29.700 0.036 0.000 0.743 76 E HN 0.239 nan 8.360 nan 0.000 0.453 77 A N -0.002 122.832 122.820 0.023 0.000 2.119 77 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 77 A C 1.093 178.670 177.584 -0.012 0.000 1.153 77 A CA 1.096 53.142 52.037 0.015 0.000 0.692 77 A CB -0.206 18.817 19.000 0.039 0.000 0.799 77 A HN 0.440 nan 8.150 nan 0.000 0.458 78 Q N -2.409 117.377 119.800 -0.022 0.000 2.494 78 Q HA -0.194 4.145 4.340 -0.003 0.000 0.272 78 Q C 0.106 176.054 176.000 -0.087 0.000 1.145 78 Q CA 1.519 57.295 55.803 -0.045 0.000 0.943 78 Q CB -1.391 27.325 28.738 -0.036 0.000 1.338 78 Q HN 0.805 nan 8.270 nan 0.000 0.492 79 R N -0.722 119.708 120.500 -0.117 0.000 2.744 79 R HA 0.792 5.130 4.340 -0.003 0.000 0.279 79 R C -1.210 174.891 176.300 -0.332 0.000 0.977 79 R CA -0.419 55.532 56.100 -0.249 0.000 0.906 79 R CB 1.833 31.961 30.300 -0.286 0.000 1.197 79 R HN 0.064 nan 8.270 nan 0.000 0.463 80 S N 1.561 116.975 115.700 -0.478 0.000 2.548 80 S HA 0.626 5.094 4.470 -0.003 0.000 0.286 80 S C -1.837 172.445 174.600 -0.531 0.000 1.098 80 S CA -0.519 57.453 58.200 -0.380 0.000 0.930 80 S CB 1.149 64.224 63.200 -0.208 0.000 1.070 80 S HN 0.442 nan 8.310 nan 0.000 0.480 81 Y N 0.423 120.679 120.300 -0.073 0.000 2.524 81 Y HA 0.603 5.151 4.550 -0.003 0.000 0.347 81 Y C -0.412 175.458 175.900 -0.050 0.000 1.005 81 Y CA -1.012 57.069 58.100 -0.032 0.000 1.025 81 Y CB 0.952 39.421 38.460 0.014 0.000 1.275 81 Y HN 0.447 nan 8.280 nan 0.000 0.460 82 I N 3.885 124.524 120.570 0.114 0.000 2.354 82 I HA 0.261 4.429 4.170 -0.003 0.000 0.286 82 I C -1.233 174.908 176.117 0.040 0.000 1.007 82 I CA -0.598 60.718 61.300 0.028 0.000 1.167 82 I CB 0.876 38.845 38.000 -0.051 0.000 1.320 82 I HN 0.316 nan 8.210 nan 0.000 0.458 83 L N 6.381 127.624 121.223 0.032 0.000 2.275 83 L HA 0.536 4.874 4.340 -0.003 0.000 0.288 83 L C 0.268 177.136 176.870 -0.003 0.000 1.046 83 L CA 0.325 55.179 54.840 0.024 0.000 0.805 83 L CB 1.525 43.593 42.059 0.016 0.000 1.193 83 L HN 0.509 nan 8.230 nan 0.000 0.426 84 T N 1.799 116.363 114.554 0.017 0.000 2.838 84 T HA 0.532 4.880 4.350 -0.003 0.000 0.292 84 T C -0.984 173.728 174.700 0.020 0.000 1.113 84 T CA -0.666 61.429 62.100 -0.009 0.000 1.008 84 T CB 1.320 70.165 68.868 -0.038 0.000 1.259 84 T HN 0.636 nan 8.240 nan 0.000 0.520 85 Q N 0.813 120.597 119.800 -0.026 0.000 2.260 85 Q HA 0.621 4.960 4.340 -0.003 0.000 0.238 85 Q C 0.523 176.441 176.000 -0.137 0.000 0.948 85 Q CA -1.011 54.778 55.803 -0.023 0.000 0.895 85 Q CB 0.438 29.150 28.738 -0.043 0.000 1.218 85 Q HN 0.748 nan 8.270 nan 0.000 0.470 86 G N 2.143 110.891 108.800 -0.087 0.000 2.340 86 G HA2 0.244 4.203 3.960 -0.003 0.000 0.245 86 G HA3 0.244 4.203 3.960 -0.003 0.000 0.245 86 G C -2.336 172.348 174.900 -0.360 0.000 1.294 86 G CA -0.885 44.050 45.100 -0.275 0.000 0.896 86 G HN 0.454 nan 8.290 nan 0.000 0.522 87 P HA 0.030 nan 4.420 nan 0.000 0.265 87 P C 0.092 177.263 177.300 -0.215 0.000 1.187 87 P CA 0.170 62.995 63.100 -0.459 0.000 0.766 87 P CB 0.610 31.838 31.700 -0.785 0.000 0.820 88 L N 5.812 126.951 121.223 -0.139 0.000 2.387 88 L HA 0.316 4.654 4.340 -0.003 0.000 0.266 88 L C -1.190 175.653 176.870 -0.044 0.000 1.059 88 L CA -2.061 52.733 54.840 -0.077 0.000 0.801 88 L CB 0.884 42.908 42.059 -0.059 0.000 1.223 88 L HN 0.299 nan 8.230 nan 0.000 0.456 89 P HA -0.196 nan 4.420 nan 0.000 0.218 89 P C 0.478 177.781 177.300 0.004 0.000 1.150 89 P CA 1.417 64.519 63.100 0.003 0.000 0.841 89 P CB 0.007 31.707 31.700 0.001 0.000 0.784 90 N N -2.502 116.189 118.700 -0.015 0.000 2.205 90 N HA 0.016 4.755 4.740 -0.003 0.000 0.201 90 N C 0.682 176.100 175.510 -0.153 0.000 1.128 90 N CA 0.755 53.781 53.050 -0.039 0.000 0.867 90 N CB -0.518 37.970 38.487 0.001 0.000 0.996 90 N HN 0.165 nan 8.380 nan 0.000 0.503 91 T N -3.645 110.831 114.554 -0.131 0.000 3.054 91 T HA 0.201 4.549 4.350 -0.003 0.000 0.255 91 T C 1.697 176.270 174.700 -0.211 0.000 1.035 91 T CA -0.192 61.790 62.100 -0.197 0.000 0.941 91 T CB -0.736 68.165 68.868 0.055 0.000 1.026 91 T HN 0.109 nan 8.240 nan 0.000 0.533 92 C N 1.832 121.040 119.300 -0.153 0.000 2.413 92 C HA 0.091 4.549 4.460 -0.003 0.000 0.277 92 C C 3.083 177.859 174.990 -0.358 0.000 1.265 92 C CA 0.935 59.860 59.018 -0.155 0.000 1.752 92 C CB -1.416 26.412 27.740 0.145 0.000 1.998 92 C HN 0.766 nan 8.230 nan 0.000 0.489 93 G N -0.479 108.144 108.800 -0.295 0.000 2.418 93 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 93 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 93 G C 1.095 175.917 174.900 -0.130 0.000 1.158 93 G CA 0.996 45.948 45.100 -0.247 0.000 0.771 93 G HN 0.742 nan 8.290 nan 0.000 0.545 94 H N -1.139 117.895 119.070 -0.060 0.000 2.353 94 H HA -0.050 4.504 4.556 -0.003 0.000 0.300 94 H C 2.226 177.466 175.328 -0.146 0.000 1.090 94 H CA 1.117 57.118 56.048 -0.078 0.000 1.327 94 H CB -0.196 29.523 29.762 -0.072 0.000 1.383 94 H HN 0.356 nan 8.280 nan 0.000 0.508 95 F N 0.452 120.251 119.950 -0.252 0.000 2.095 95 F HA -0.268 4.258 4.527 -0.003 0.000 0.298 95 F C 1.589 177.069 175.800 -0.534 0.000 1.104 95 F CA 1.507 59.217 58.000 -0.484 0.000 1.232 95 F CB -0.410 38.144 39.000 -0.744 0.000 0.987 95 F HN 0.126 nan 8.300 nan 0.000 0.475 96 W N 0.713 121.959 121.300 -0.091 0.000 2.467 96 W HA -0.038 4.621 4.660 -0.003 0.000 0.275 96 W C 2.516 178.989 176.519 -0.076 0.000 1.239 96 W CA 0.985 58.270 57.345 -0.101 0.000 1.266 96 W CB -0.382 28.998 29.460 -0.133 0.000 1.112 96 W HN 0.128 nan 8.180 nan 0.000 0.576 97 E N 0.752 120.993 120.200 0.069 0.000 2.072 97 E HA -0.278 4.070 4.350 -0.003 0.000 0.191 97 E C 2.137 178.735 176.600 -0.004 0.000 0.985 97 E CA 1.517 57.959 56.400 0.069 0.000 0.801 97 E CB -0.314 29.411 29.700 0.042 0.000 0.750 97 E HN 0.289 nan 8.360 nan 0.000 0.452 98 M N 0.351 119.857 119.600 -0.155 0.000 2.080 98 M HA -0.170 4.309 4.480 -0.003 0.000 0.260 98 M C 2.092 178.255 176.300 -0.228 0.000 1.068 98 M CA 1.447 56.601 55.300 -0.243 0.000 1.109 98 M CB -0.014 32.368 32.600 -0.362 0.000 1.342 98 M HN 0.059 nan 8.290 nan 0.000 0.405 99 V N 0.124 119.870 119.914 -0.281 0.000 2.332 99 V HA -0.316 3.803 4.120 -0.003 0.000 0.248 99 V C 2.146 178.247 176.094 0.013 0.000 1.055 99 V CA 2.268 64.471 62.300 -0.162 0.000 1.038 99 V CB -1.101 30.675 31.823 -0.078 0.000 0.651 99 V HN 0.780 nan 8.190 nan 0.000 0.450 100 W N 1.165 122.450 121.300 -0.025 0.000 2.378 100 W HA -0.153 4.505 4.660 -0.003 0.000 0.313 100 W C 2.347 178.827 176.519 -0.066 0.000 1.197 100 W CA 1.974 59.318 57.345 -0.002 0.000 1.304 100 W CB -0.309 29.168 29.460 0.028 0.000 1.148 100 W HN 0.337 nan 8.180 nan 0.000 0.494 101 E N -0.195 120.067 120.200 0.103 0.000 2.118 101 E HA -0.257 4.091 4.350 -0.003 0.000 0.195 101 E C 1.972 178.462 176.600 -0.183 0.000 0.992 101 E CA 1.298 57.626 56.400 -0.121 0.000 0.804 101 E CB -0.192 29.215 29.700 -0.489 0.000 0.741 101 E HN 0.182 nan 8.360 nan 0.000 0.458 102 Q N 0.104 119.803 119.800 -0.168 0.000 2.403 102 Q HA 0.009 4.348 4.340 -0.003 0.000 0.203 102 Q C -0.051 175.874 176.000 -0.126 0.000 0.932 102 Q CA 0.315 56.041 55.803 -0.130 0.000 0.945 102 Q CB 0.550 29.210 28.738 -0.130 0.000 1.045 102 Q HN 0.130 nan 8.270 nan 0.000 0.511 103 K N -0.192 120.097 120.400 -0.185 0.000 3.129 103 K HA -0.104 4.214 4.320 -0.003 0.000 0.273 103 K C -0.468 176.067 176.600 -0.109 0.000 1.123 103 K CA 0.371 56.542 56.287 -0.193 0.000 0.800 103 K CB -2.654 29.765 32.500 -0.136 0.000 1.238 103 K HN 0.117 nan 8.250 nan 0.000 0.492 104 S N 0.203 115.842 115.700 -0.101 0.000 2.576 104 S HA 0.251 4.720 4.470 -0.003 0.000 0.276 104 S C 1.444 176.008 174.600 -0.059 0.000 1.339 104 S CA -0.259 57.902 58.200 -0.065 0.000 1.039 104 S CB 1.869 65.028 63.200 -0.069 0.000 0.902 104 S HN 0.487 nan 8.310 nan 0.000 0.516 105 R N 1.279 121.721 120.500 -0.096 0.000 2.250 105 R HA 0.281 4.620 4.340 -0.003 0.000 0.194 105 R C 0.651 176.940 176.300 -0.017 0.000 0.927 105 R CA 0.437 56.438 56.100 -0.166 0.000 1.052 105 R CB 0.202 30.162 30.300 -0.567 0.000 1.055 105 R HN 0.688 nan 8.270 nan 0.000 0.537 106 G N -0.282 108.545 108.800 0.046 0.000 2.563 106 G HA2 0.557 4.515 3.960 -0.003 0.000 0.302 106 G HA3 0.557 4.515 3.960 -0.003 0.000 0.302 106 G C -1.741 173.267 174.900 0.180 0.000 1.301 106 G CA -0.471 44.734 45.100 0.176 0.000 0.965 106 G HN -0.005 nan 8.290 nan 0.000 0.480 107 V N 0.881 120.950 119.914 0.258 0.000 2.531 107 V HA 0.506 4.624 4.120 -0.003 0.000 0.301 107 V C -0.468 175.713 176.094 0.145 0.000 1.034 107 V CA -0.675 61.775 62.300 0.250 0.000 0.865 107 V CB 1.786 33.892 31.823 0.473 0.000 0.995 107 V HN 0.571 nan 8.190 nan 0.000 0.424 108 V N 6.056 125.993 119.914 0.038 0.000 2.357 108 V HA 0.501 4.619 4.120 -0.003 0.000 0.284 108 V C -0.138 175.809 176.094 -0.244 0.000 1.018 108 V CA -0.360 61.874 62.300 -0.109 0.000 0.841 108 V CB 1.509 33.112 31.823 -0.366 0.000 0.991 108 V HN 0.920 nan 8.190 nan 0.000 0.437 109 M N 6.094 125.499 119.600 -0.326 0.000 2.167 109 M HA 0.526 5.004 4.480 -0.003 0.000 0.333 109 M C -0.585 175.524 176.300 -0.319 0.000 1.030 109 M CA -0.339 54.615 55.300 -0.576 0.000 0.963 109 M CB 1.125 33.379 32.600 -0.576 0.000 1.589 109 M HN 0.569 nan 8.290 nan 0.000 0.431 110 L N 5.161 126.153 121.223 -0.385 0.000 2.818 110 L HA 0.327 4.666 4.340 -0.003 0.000 0.243 110 L C 0.026 176.804 176.870 -0.154 0.000 1.185 110 L CA -0.407 54.284 54.840 -0.248 0.000 0.988 110 L CB -0.788 41.007 42.059 -0.440 0.000 1.292 110 L HN 0.734 nan 8.230 nan 0.000 0.519 111 N N -0.570 118.099 118.700 -0.052 0.000 2.647 111 N HA 0.418 5.156 4.740 -0.003 0.000 0.266 111 N C -0.903 174.770 175.510 0.272 0.000 1.373 111 N CA -0.869 52.219 53.050 0.064 0.000 0.807 111 N CB 1.748 40.240 38.487 0.008 0.000 1.513 111 N HN -0.066 nan 8.380 nan 0.000 0.505 112 R N -0.012 120.644 120.500 0.260 0.000 2.536 112 R HA 0.391 4.730 4.340 -0.003 0.000 0.279 112 R C 1.303 177.765 176.300 0.270 0.000 1.001 112 R CA -0.821 55.474 56.100 0.325 0.000 1.027 112 R CB 1.659 32.080 30.300 0.201 0.000 1.096 112 R HN 0.346 nan 8.270 nan 0.000 0.502 113 V N 1.662 121.755 119.914 0.298 0.000 2.380 113 V HA -0.217 3.902 4.120 -0.003 0.000 0.251 113 V C 1.053 177.233 176.094 0.144 0.000 1.063 113 V CA 1.713 64.142 62.300 0.214 0.000 1.055 113 V CB -0.329 31.586 31.823 0.153 0.000 0.657 113 V HN 0.662 nan 8.190 nan 0.000 0.455 114 M N -0.105 119.572 119.600 0.128 0.000 2.253 114 M HA 0.462 4.940 4.480 -0.003 0.000 0.314 114 M C -1.236 175.126 176.300 0.103 0.000 1.019 114 M CA -0.186 55.173 55.300 0.099 0.000 0.932 114 M CB 1.917 34.560 32.600 0.072 0.000 1.606 114 M HN 0.161 nan 8.290 nan 0.000 0.430 115 E N 3.675 123.935 120.200 0.101 0.000 2.314 115 E HA 0.353 4.702 4.350 -0.003 0.000 0.272 115 E C -1.028 175.626 176.600 0.090 0.000 0.884 115 E CA -0.883 55.577 56.400 0.101 0.000 0.753 115 E CB 1.926 31.695 29.700 0.115 0.000 1.213 115 E HN 0.690 nan 8.360 nan 0.000 0.432 116 K N 0.837 121.285 120.400 0.080 0.000 3.035 116 K HA -0.263 4.056 4.320 -0.003 0.000 0.262 116 K C 0.564 177.199 176.600 0.057 0.000 1.024 116 K CA 0.608 56.935 56.287 0.066 0.000 0.748 116 K CB -1.618 30.926 32.500 0.073 0.000 1.247 116 K HN 1.090 nan 8.250 nan 0.000 0.482 117 G N -0.387 108.445 108.800 0.054 0.000 2.203 117 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.263 117 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.263 117 G C -0.119 174.810 174.900 0.049 0.000 1.012 117 G CA 0.637 45.764 45.100 0.046 0.000 0.749 117 G HN 0.592 nan 8.290 nan 0.000 0.512 118 S N -1.571 114.166 115.700 0.062 0.000 2.564 118 S HA 0.713 5.182 4.470 -0.003 0.000 0.274 118 S C -0.488 174.156 174.600 0.074 0.000 1.124 118 S CA -0.819 57.420 58.200 0.065 0.000 0.869 118 S CB 1.106 64.351 63.200 0.074 0.000 1.105 118 S HN 0.597 nan 8.310 nan 0.000 0.472 119 L N 3.969 125.231 121.223 0.064 0.000 2.369 119 L HA 0.451 4.789 4.340 -0.003 0.000 0.279 119 L C 0.961 177.878 176.870 0.078 0.000 1.108 119 L CA 0.548 55.427 54.840 0.064 0.000 0.852 119 L CB 0.665 42.749 42.059 0.042 0.000 1.169 119 L HN 0.616 nan 8.230 nan 0.000 0.452 120 K N 1.934 122.393 120.400 0.099 0.000 2.358 120 K HA 0.293 4.611 4.320 -0.003 0.000 0.200 120 K C -0.292 176.368 176.600 0.099 0.000 1.030 120 K CA 0.130 56.486 56.287 0.115 0.000 1.097 120 K CB 0.284 32.869 32.500 0.142 0.000 0.862 120 K HN 0.573 nan 8.250 nan 0.000 0.534 121 C N -0.586 118.769 119.300 0.092 0.000 3.249 121 C HA 0.609 5.067 4.460 -0.003 0.000 0.358 121 C C -0.976 174.073 174.990 0.098 0.000 1.187 121 C CA -0.859 58.216 59.018 0.095 0.000 1.170 121 C CB 0.677 28.541 27.740 0.208 0.000 1.478 121 C HN 0.440 nan 8.230 nan 0.000 0.508 122 A N 2.379 125.250 122.820 0.086 0.000 2.287 122 A HA 0.623 4.942 4.320 -0.003 0.000 0.273 122 A C -0.098 177.553 177.584 0.111 0.000 1.091 122 A CA 0.007 52.090 52.037 0.076 0.000 0.817 122 A CB 0.351 19.386 19.000 0.058 0.000 1.069 122 A HN 1.030 nan 8.150 nan 0.000 0.492 123 Q N 0.848 120.622 119.800 -0.044 0.000 2.534 123 Q HA 0.268 4.606 4.340 -0.003 0.000 0.223 123 Q C -0.312 175.590 176.000 -0.163 0.000 1.239 123 Q CA 0.224 55.834 55.803 -0.322 0.000 0.936 123 Q CB -0.528 27.989 28.738 -0.369 0.000 1.457 123 Q HN 0.692 nan 8.270 nan 0.000 0.547 124 Y N 1.180 121.490 120.300 0.016 0.000 2.490 124 Y HA 0.327 4.876 4.550 -0.003 0.000 0.281 124 Y C -0.647 175.615 175.900 0.602 0.000 1.174 124 Y CA -1.147 57.128 58.100 0.292 0.000 1.295 124 Y CB -0.352 38.164 38.460 0.094 0.000 1.062 124 Y HN 0.391 nan 8.280 nan 0.000 0.522 125 W N 0.327 121.542 121.300 -0.141 0.000 2.936 125 W HA 0.736 5.394 4.660 -0.003 0.000 0.338 125 W C -3.147 173.295 176.519 -0.129 0.000 1.121 125 W CA -3.231 54.042 57.345 -0.120 0.000 1.209 125 W CB 0.841 30.078 29.460 -0.372 0.000 1.420 125 W HN -0.315 nan 8.180 nan 0.000 0.516 126 P HA 0.010 nan 4.420 nan 0.000 0.271 126 P C -0.231 176.996 177.300 -0.121 0.000 1.220 126 P CA 0.510 63.526 63.100 -0.139 0.000 0.768 126 P CB 1.616 33.270 31.700 -0.077 0.000 0.848 127 Q N 1.388 121.070 119.800 -0.196 0.000 2.408 127 Q HA 0.088 4.426 4.340 -0.003 0.000 0.205 127 Q C 0.226 176.203 176.000 -0.037 0.000 0.919 127 Q CA 0.741 56.477 55.803 -0.112 0.000 0.932 127 Q CB 0.338 28.970 28.738 -0.176 0.000 1.058 127 Q HN 0.495 nan 8.270 nan 0.000 0.517 128 K N -0.264 120.106 120.400 -0.051 0.000 2.468 128 K HA 0.177 4.495 4.320 -0.003 0.000 0.252 128 K C -0.345 176.234 176.600 -0.034 0.000 0.932 128 K CA -0.359 55.907 56.287 -0.035 0.000 0.794 128 K CB 1.870 34.343 32.500 -0.045 0.000 1.241 128 K HN -0.169 nan 8.250 nan 0.000 0.428 129 E N 1.584 121.770 120.200 -0.022 0.000 2.070 129 E HA -0.265 4.083 4.350 -0.003 0.000 0.197 129 E C 1.439 178.018 176.600 -0.035 0.000 1.004 129 E CA 1.817 58.202 56.400 -0.024 0.000 0.805 129 E CB 0.148 29.838 29.700 -0.017 0.000 0.744 129 E HN 0.606 nan 8.360 nan 0.000 0.451 130 E N 0.761 120.940 120.200 -0.036 0.000 2.472 130 E HA -0.146 4.202 4.350 -0.003 0.000 0.200 130 E C 0.012 176.580 176.600 -0.052 0.000 1.046 130 E CA 0.780 57.156 56.400 -0.040 0.000 0.871 130 E CB 0.047 29.726 29.700 -0.035 0.000 0.806 130 E HN 0.076 nan 8.360 nan 0.000 0.533 131 K N 2.771 123.135 120.400 -0.062 0.000 2.602 131 K HA 0.106 4.425 4.320 -0.003 0.000 0.201 131 K C 0.140 176.681 176.600 -0.098 0.000 1.070 131 K CA -0.263 55.976 56.287 -0.080 0.000 1.026 131 K CB 0.854 33.303 32.500 -0.086 0.000 1.534 131 K HN 0.207 nan 8.250 nan 0.000 0.560 132 E N 2.330 122.471 120.200 -0.098 0.000 2.390 132 E HA 0.133 4.481 4.350 -0.003 0.000 0.261 132 E C -0.459 176.039 176.600 -0.171 0.000 1.076 132 E CA -0.055 56.274 56.400 -0.118 0.000 0.905 132 E CB 0.908 30.548 29.700 -0.101 0.000 0.984 132 E HN 0.201 nan 8.360 nan 0.000 0.427 133 M N 2.305 121.767 119.600 -0.229 0.000 2.423 133 M HA 0.467 4.945 4.480 -0.003 0.000 0.335 133 M C -0.183 175.825 176.300 -0.487 0.000 1.177 133 M CA -0.620 54.447 55.300 -0.388 0.000 1.038 133 M CB 1.440 33.743 32.600 -0.493 0.000 1.641 133 M HN 0.412 nan 8.290 nan 0.000 0.455 134 I N 2.319 122.565 120.570 -0.541 0.000 2.447 134 I HA 0.334 4.502 4.170 -0.003 0.000 0.287 134 I C -1.384 174.433 176.117 -0.500 0.000 1.023 134 I CA -0.472 60.581 61.300 -0.410 0.000 1.083 134 I CB 1.595 39.474 38.000 -0.202 0.000 1.245 134 I HN 0.541 nan 8.210 nan 0.000 0.434 135 F N 5.332 125.276 119.950 -0.010 0.000 2.334 135 F HA 0.306 4.832 4.527 -0.003 0.000 0.365 135 F C 1.524 177.323 175.800 -0.002 0.000 1.124 135 F CA -0.486 57.523 58.000 0.014 0.000 1.166 135 F CB 0.409 39.451 39.000 0.070 0.000 1.355 135 F HN 0.501 nan 8.300 nan 0.000 0.532 136 E N 1.208 121.460 120.200 0.087 0.000 2.085 136 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 136 E C 1.656 178.299 176.600 0.071 0.000 0.994 136 E CA 1.716 58.147 56.400 0.051 0.000 0.801 136 E CB -0.086 29.625 29.700 0.019 0.000 0.743 136 E HN 0.684 nan 8.360 nan 0.000 0.453 137 D N 0.676 121.131 120.400 0.092 0.000 2.149 137 D HA -0.153 4.485 4.640 -0.003 0.000 0.198 137 D C 1.779 178.136 176.300 0.095 0.000 0.990 137 D CA 1.968 56.019 54.000 0.086 0.000 0.839 137 D CB -0.630 40.217 40.800 0.079 0.000 0.948 137 D HN 0.263 nan 8.370 nan 0.000 0.460 138 T N -4.405 110.217 114.554 0.113 0.000 3.085 138 T HA 0.160 4.508 4.350 -0.003 0.000 0.264 138 T C 0.391 175.120 174.700 0.048 0.000 1.019 138 T CA -0.063 62.090 62.100 0.088 0.000 0.910 138 T CB -0.721 68.206 68.868 0.097 0.000 1.059 138 T HN 0.095 nan 8.240 nan 0.000 0.542 139 N N 0.666 119.397 118.700 0.053 0.000 2.688 139 N HA -0.131 4.607 4.740 -0.003 0.000 0.258 139 N C -1.111 174.383 175.510 -0.027 0.000 1.016 139 N CA 0.413 53.467 53.050 0.006 0.000 0.747 139 N CB -1.711 36.759 38.487 -0.028 0.000 0.895 139 N HN 0.720 nan 8.380 nan 0.000 0.543 140 L N -0.187 121.069 121.223 0.055 0.000 2.388 140 L HA 0.514 4.853 4.340 -0.003 0.000 0.264 140 L C 0.131 177.052 176.870 0.085 0.000 0.998 140 L CA -0.875 53.991 54.840 0.043 0.000 0.817 140 L CB 2.100 44.237 42.059 0.130 0.000 1.338 140 L HN 0.103 nan 8.230 nan 0.000 0.414 141 K N 2.437 122.838 120.400 0.002 0.000 2.345 141 K HA 0.652 4.970 4.320 -0.003 0.000 0.255 141 K C -1.856 174.712 176.600 -0.054 0.000 0.934 141 K CA -0.661 55.599 56.287 -0.044 0.000 0.801 141 K CB 2.052 34.512 32.500 -0.067 0.000 1.137 141 K HN 0.386 nan 8.250 nan 0.000 0.424 142 L N 2.752 123.914 121.223 -0.102 0.000 2.365 142 L HA 0.562 4.900 4.340 -0.003 0.000 0.273 142 L C -1.414 175.375 176.870 -0.135 0.000 1.000 142 L CA 0.151 54.894 54.840 -0.161 0.000 0.819 142 L CB 2.239 44.171 42.059 -0.211 0.000 1.284 142 L HN 0.692 nan 8.230 nan 0.000 0.418 143 T N 5.213 119.700 114.554 -0.112 0.000 2.928 143 T HA 0.375 4.723 4.350 -0.003 0.000 0.296 143 T C -1.039 173.630 174.700 -0.051 0.000 1.000 143 T CA -0.400 61.656 62.100 -0.075 0.000 0.989 143 T CB 1.373 70.207 68.868 -0.056 0.000 1.005 143 T HN 0.548 nan 8.240 nan 0.000 0.442 144 L N 5.079 126.284 121.223 -0.029 0.000 2.433 144 L HA 0.277 4.615 4.340 -0.003 0.000 0.275 144 L C 0.627 177.492 176.870 -0.008 0.000 1.128 144 L CA 0.179 55.019 54.840 -0.000 0.000 0.875 144 L CB -0.312 41.763 42.059 0.026 0.000 1.171 144 L HN 0.625 nan 8.230 nan 0.000 0.463 145 I N 2.356 122.921 120.570 -0.007 0.000 2.556 145 I HA 0.125 4.293 4.170 -0.003 0.000 0.251 145 I C 0.919 177.034 176.117 -0.004 0.000 1.105 145 I CA 1.096 62.392 61.300 -0.007 0.000 1.436 145 I CB -0.678 37.318 38.000 -0.008 0.000 1.139 145 I HN 0.801 nan 8.210 nan 0.000 0.438 146 S N -0.254 115.445 115.700 -0.003 0.000 2.615 146 S HA 0.638 5.107 4.470 -0.003 0.000 0.269 146 S C -0.898 173.702 174.600 0.000 0.000 1.161 146 S CA -0.757 57.442 58.200 -0.002 0.000 0.817 146 S CB 3.203 66.399 63.200 -0.006 0.000 1.131 146 S HN 0.201 nan 8.310 nan 0.000 0.467 147 E N -0.190 120.010 120.200 0.000 0.000 2.352 147 E HA 0.421 4.769 4.350 -0.003 0.000 0.280 147 E C -2.456 174.136 176.600 -0.014 0.000 0.930 147 E CA -0.414 55.988 56.400 0.003 0.000 0.765 147 E CB 1.879 31.597 29.700 0.030 0.000 1.219 147 E HN 0.612 nan 8.360 nan 0.000 0.434 148 D N 4.865 125.245 120.400 -0.032 0.000 2.473 148 D HA 0.315 4.953 4.640 -0.003 0.000 0.253 148 D C -0.892 175.340 176.300 -0.113 0.000 1.233 148 D CA -0.380 53.585 54.000 -0.058 0.000 0.908 148 D CB 0.820 41.591 40.800 -0.048 0.000 1.170 148 D HN 0.451 nan 8.370 nan 0.000 0.558 149 I N 4.214 124.716 120.570 -0.112 0.000 2.312 149 I HA 0.197 4.366 4.170 -0.003 0.000 0.291 149 I C 0.789 176.775 176.117 -0.220 0.000 1.031 149 I CA -0.510 60.696 61.300 -0.157 0.000 1.293 149 I CB 0.731 38.676 38.000 -0.091 0.000 1.403 149 I HN -0.034 nan 8.210 nan 0.000 0.484 150 K N 3.561 123.730 120.400 -0.385 0.000 2.303 150 K HA 0.445 4.763 4.320 -0.003 0.000 0.233 150 K C 1.123 177.570 176.600 -0.255 0.000 1.046 150 K CA -0.583 55.475 56.287 -0.381 0.000 0.895 150 K CB 1.064 33.131 32.500 -0.722 0.000 1.220 150 K HN 0.550 nan 8.250 nan 0.000 0.470 151 S N 0.503 116.154 115.700 -0.082 0.000 2.369 151 S HA -0.249 4.219 4.470 -0.003 0.000 0.225 151 S C 1.746 176.396 174.600 0.084 0.000 1.043 151 S CA 2.107 60.343 58.200 0.060 0.000 1.074 151 S CB -0.718 62.595 63.200 0.189 0.000 0.962 151 S HN 0.701 nan 8.310 nan 0.000 0.433 152 Y N 0.581 120.803 120.300 -0.131 0.000 2.481 152 Y HA 0.627 5.175 4.550 -0.003 0.000 0.247 152 Y C 0.116 175.849 175.900 -0.278 0.000 1.151 152 Y CA -2.237 55.736 58.100 -0.210 0.000 1.238 152 Y CB -0.800 37.514 38.460 -0.243 0.000 1.179 152 Y HN 0.489 nan 8.280 nan 0.000 0.524 153 Y N -2.099 117.794 120.300 -0.679 0.000 2.624 153 Y HA 0.796 5.344 4.550 -0.003 0.000 0.334 153 Y C -1.434 174.322 175.900 -0.240 0.000 1.155 153 Y CA -1.687 56.103 58.100 -0.517 0.000 1.046 153 Y CB 1.191 39.312 38.460 -0.565 0.000 1.316 153 Y HN -0.137 nan 8.280 nan 0.000 0.457 154 T N 2.413 116.944 114.554 -0.038 0.000 2.893 154 T HA 0.634 4.983 4.350 -0.003 0.000 0.293 154 T C -1.501 173.287 174.700 0.146 0.000 1.027 154 T CA -0.729 61.334 62.100 -0.061 0.000 0.988 154 T CB 1.802 70.656 68.868 -0.024 0.000 1.043 154 T HN 0.610 nan 8.240 nan 0.000 0.461 155 V N 3.801 123.740 119.914 0.042 0.000 2.409 155 V HA 0.537 4.655 4.120 -0.003 0.000 0.291 155 V C -0.136 175.899 176.094 -0.098 0.000 1.020 155 V CA -0.848 61.414 62.300 -0.064 0.000 0.848 155 V CB 1.445 33.246 31.823 -0.037 0.000 0.990 155 V HN 0.702 nan 8.190 nan 0.000 0.430 156 R N 3.376 123.801 120.500 -0.126 0.000 2.562 156 R HA 0.538 4.876 4.340 -0.003 0.000 0.298 156 R C -0.654 175.591 176.300 -0.093 0.000 0.961 156 R CA -0.668 55.395 56.100 -0.061 0.000 0.881 156 R CB 2.446 32.737 30.300 -0.014 0.000 1.159 156 R HN 0.756 nan 8.270 nan 0.000 0.450 157 Q N 4.309 124.073 119.800 -0.059 0.000 2.303 157 Q HA 0.410 4.748 4.340 -0.003 0.000 0.257 157 Q C -1.231 174.754 176.000 -0.025 0.000 0.941 157 Q CA -0.390 55.385 55.803 -0.047 0.000 0.931 157 Q CB 0.860 29.578 28.738 -0.034 0.000 1.215 157 Q HN 0.520 nan 8.270 nan 0.000 0.437 158 L N 2.471 123.683 121.223 -0.018 0.000 2.301 158 L HA 0.603 4.941 4.340 -0.003 0.000 0.264 158 L C -0.648 176.207 176.870 -0.025 0.000 1.016 158 L CA -0.917 53.904 54.840 -0.032 0.000 0.821 158 L CB 2.214 44.235 42.059 -0.063 0.000 1.346 158 L HN 0.685 nan 8.230 nan 0.000 0.429 159 E N 1.723 121.898 120.200 -0.042 0.000 2.216 159 E HA 0.441 4.790 4.350 -0.003 0.000 0.260 159 E C -1.810 174.774 176.600 -0.027 0.000 0.880 159 E CA -0.744 55.650 56.400 -0.010 0.000 0.765 159 E CB 2.006 31.706 29.700 0.001 0.000 1.174 159 E HN 0.373 nan 8.360 nan 0.000 0.417 160 L N 4.204 125.453 121.223 0.042 0.000 2.296 160 L HA 0.456 4.795 4.340 -0.003 0.000 0.286 160 L C -0.913 176.080 176.870 0.207 0.000 1.023 160 L CA -0.130 54.761 54.840 0.086 0.000 0.812 160 L CB 1.446 43.628 42.059 0.204 0.000 1.223 160 L HN 0.660 nan 8.230 nan 0.000 0.421 161 E N 3.953 124.190 120.200 0.060 0.000 2.210 161 E HA 0.216 4.564 4.350 -0.003 0.000 0.266 161 E C -1.085 175.351 176.600 -0.273 0.000 0.883 161 E CA -0.763 55.624 56.400 -0.021 0.000 0.761 161 E CB 1.189 30.879 29.700 -0.018 0.000 1.156 161 E HN 0.605 nan 8.360 nan 0.000 0.412 162 N N 5.670 124.005 118.700 -0.607 0.000 2.415 162 N HA 0.055 4.793 4.740 -0.003 0.000 0.250 162 N C 0.837 176.145 175.510 -0.338 0.000 1.127 162 N CA 0.089 52.672 53.050 -0.778 0.000 0.945 162 N CB 0.527 38.276 38.487 -1.230 0.000 1.196 162 N HN 0.692 nan 8.380 nan 0.000 0.499 163 L N 2.219 123.307 121.223 -0.225 0.000 2.450 163 L HA -0.126 4.213 4.340 -0.003 0.000 0.224 163 L C 1.764 178.572 176.870 -0.103 0.000 1.149 163 L CA 0.809 55.574 54.840 -0.125 0.000 0.816 163 L CB -0.224 41.783 42.059 -0.086 0.000 0.932 163 L HN 0.475 nan 8.230 nan 0.000 0.449 164 T N -1.638 112.836 114.554 -0.133 0.000 2.851 164 T HA -0.103 4.246 4.350 -0.003 0.000 0.262 164 T C 1.736 176.402 174.700 -0.058 0.000 1.043 164 T CA 1.825 63.874 62.100 -0.085 0.000 1.140 164 T CB -0.049 68.767 68.868 -0.087 0.000 0.872 164 T HN 0.494 nan 8.240 nan 0.000 0.446 165 T N -1.145 113.365 114.554 -0.072 0.000 3.084 165 T HA 0.245 4.593 4.350 -0.003 0.000 0.270 165 T C 0.649 175.347 174.700 -0.003 0.000 1.008 165 T CA -0.169 61.923 62.100 -0.014 0.000 0.900 165 T CB -0.089 68.800 68.868 0.036 0.000 1.084 165 T HN 0.331 nan 8.240 nan 0.000 0.538 166 Q N 0.334 120.111 119.800 -0.039 0.000 2.450 166 Q HA -0.209 4.129 4.340 -0.003 0.000 0.255 166 Q C -0.099 175.920 176.000 0.032 0.000 1.003 166 Q CA 0.963 56.756 55.803 -0.016 0.000 1.097 166 Q CB -1.369 27.368 28.738 -0.001 0.000 1.544 166 Q HN 0.825 nan 8.270 nan 0.000 0.531 167 E N 0.999 121.239 120.200 0.066 0.000 2.331 167 E HA 0.289 4.638 4.350 -0.003 0.000 0.272 167 E C -0.037 176.748 176.600 0.309 0.000 1.036 167 E CA 0.448 56.984 56.400 0.225 0.000 0.864 167 E CB 0.816 30.763 29.700 0.412 0.000 1.035 167 E HN 0.223 nan 8.360 nan 0.000 0.408 168 T N 1.698 116.431 114.554 0.300 0.000 2.893 168 T HA 0.695 5.043 4.350 -0.003 0.000 0.291 168 T C -0.393 174.446 174.700 0.232 0.000 1.028 168 T CA -1.002 61.264 62.100 0.276 0.000 0.995 168 T CB 1.563 70.512 68.868 0.136 0.000 1.051 168 T HN 0.473 nan 8.240 nan 0.000 0.470 169 R N 0.474 121.106 120.500 0.220 0.000 2.740 169 R HA 0.516 4.855 4.340 -0.003 0.000 0.273 169 R C -1.124 175.223 176.300 0.077 0.000 0.998 169 R CA -0.969 55.186 56.100 0.091 0.000 0.900 169 R CB 2.331 32.618 30.300 -0.022 0.000 1.223 169 R HN 0.886 nan 8.270 nan 0.000 0.466 170 E N 3.088 123.311 120.200 0.039 0.000 2.174 170 E HA 0.270 4.618 4.350 -0.003 0.000 0.282 170 E C -0.722 175.895 176.600 0.028 0.000 0.992 170 E CA -0.533 55.885 56.400 0.029 0.000 0.803 170 E CB 0.822 30.533 29.700 0.019 0.000 1.090 170 E HN 0.276 nan 8.360 nan 0.000 0.396 171 I N 5.549 126.149 120.570 0.050 0.000 2.433 171 I HA 0.276 4.444 4.170 -0.003 0.000 0.292 171 I C -0.201 175.958 176.117 0.069 0.000 1.001 171 I CA -0.849 60.509 61.300 0.098 0.000 1.119 171 I CB 1.250 39.381 38.000 0.219 0.000 1.289 171 I HN 0.664 nan 8.210 nan 0.000 0.438 172 L N 5.561 126.817 121.223 0.055 0.000 2.289 172 L HA 0.376 4.714 4.340 -0.003 0.000 0.285 172 L C 0.154 176.984 176.870 -0.067 0.000 1.049 172 L CA -0.441 54.349 54.840 -0.083 0.000 0.804 172 L CB 0.954 42.954 42.059 -0.098 0.000 1.195 172 L HN 0.519 nan 8.230 nan 0.000 0.428 173 H N 4.195 123.071 119.070 -0.324 0.000 2.595 173 H HA 0.335 4.889 4.556 -0.003 0.000 0.313 173 H C -1.466 173.633 175.328 -0.381 0.000 1.023 173 H CA -0.614 55.298 56.048 -0.226 0.000 1.218 173 H CB 0.931 30.551 29.762 -0.237 0.000 1.403 173 H HN 0.361 nan 8.280 nan 0.000 0.477 174 F N 4.306 124.132 119.950 -0.206 0.000 2.361 174 F HA 0.170 4.695 4.527 -0.003 0.000 0.364 174 F C 0.489 176.309 175.800 0.034 0.000 1.120 174 F CA -0.519 57.475 58.000 -0.009 0.000 1.102 174 F CB 0.687 39.614 39.000 -0.122 0.000 1.183 174 F HN 0.561 nan 8.300 nan 0.000 0.476 175 H N 3.850 122.996 119.070 0.126 0.000 2.661 175 H HA 0.193 4.748 4.556 -0.003 0.000 0.290 175 H C -1.229 174.124 175.328 0.042 0.000 1.082 175 H CA -0.908 55.133 56.048 -0.011 0.000 1.234 175 H CB 0.561 30.274 29.762 -0.082 0.000 1.387 175 H HN 0.638 nan 8.280 nan 0.000 0.476 176 Y N 4.958 125.200 120.300 -0.096 0.000 2.486 176 Y HA 0.014 4.562 4.550 -0.003 0.000 0.348 176 Y C 1.115 176.961 175.900 -0.091 0.000 1.000 176 Y CA 0.101 57.939 58.100 -0.438 0.000 1.253 176 Y CB 0.805 38.727 38.460 -0.896 0.000 1.140 176 Y HN 0.695 nan 8.280 nan 0.000 0.526 177 T N -1.426 113.017 114.554 -0.186 0.000 3.086 177 T HA -0.001 4.347 4.350 -0.003 0.000 0.250 177 T C 0.932 175.647 174.700 0.024 0.000 1.074 177 T CA 0.606 62.620 62.100 -0.142 0.000 0.988 177 T CB -0.275 68.400 68.868 -0.322 0.000 0.988 177 T HN 0.631 nan 8.240 nan 0.000 0.530 178 T N -2.141 112.461 114.554 0.080 0.000 3.266 178 T HA 0.243 4.592 4.350 -0.003 0.000 0.278 178 T C -0.473 174.467 174.700 0.399 0.000 1.010 178 T CA -0.855 61.352 62.100 0.178 0.000 0.909 178 T CB -0.398 68.519 68.868 0.083 0.000 1.122 178 T HN 0.402 nan 8.240 nan 0.000 0.536 179 W N 5.046 126.528 121.300 0.304 0.000 2.311 179 W HA 0.409 5.067 4.660 -0.003 0.000 0.317 179 W C -2.608 173.936 176.519 0.042 0.000 1.065 179 W CA -3.404 54.030 57.345 0.149 0.000 1.364 179 W CB 1.114 30.572 29.460 -0.003 0.000 1.233 179 W HN 0.135 nan 8.180 nan 0.000 0.409 180 P HA -0.102 nan 4.420 nan 0.000 0.265 180 P C 0.030 177.515 177.300 0.307 0.000 1.187 180 P CA 0.401 63.657 63.100 0.260 0.000 0.766 180 P CB 0.996 32.776 31.700 0.135 0.000 0.820 181 D N 2.232 122.748 120.400 0.193 0.000 2.450 181 D HA -0.061 4.577 4.640 -0.003 0.000 0.247 181 D C 0.718 177.181 176.300 0.270 0.000 1.162 181 D CA 0.158 54.253 54.000 0.158 0.000 0.879 181 D CB -0.263 40.649 40.800 0.188 0.000 1.163 181 D HN 0.367 nan 8.370 nan 0.000 0.472 182 F N -0.005 119.941 119.950 -0.007 0.000 2.825 182 F HA -0.284 4.241 4.527 -0.003 0.000 0.358 182 F C 1.261 177.084 175.800 0.038 0.000 0.639 182 F CA 1.230 59.226 58.000 -0.007 0.000 1.153 182 F CB -1.290 37.699 39.000 -0.018 0.000 1.610 182 F HN 0.450 nan 8.300 nan 0.000 0.305 183 G N -0.576 108.375 108.800 0.252 0.000 2.702 183 G HA2 0.683 4.641 3.960 -0.003 0.000 0.254 183 G HA3 0.683 4.641 3.960 -0.003 0.000 0.254 183 G C -0.680 174.308 174.900 0.146 0.000 1.380 183 G CA 0.039 45.227 45.100 0.147 0.000 1.042 183 G HN 0.824 nan 8.290 nan 0.000 0.557 184 V N -3.452 116.300 119.914 -0.269 0.000 3.012 184 V HA 0.690 4.808 4.120 -0.003 0.000 0.307 184 V C -2.943 172.563 176.094 -0.980 0.000 1.166 184 V CA -2.099 59.641 62.300 -0.933 0.000 0.974 184 V CB 1.570 32.770 31.823 -1.038 0.000 1.040 184 V HN 0.558 nan 8.190 nan 0.000 0.428 185 P HA 0.295 nan 4.420 nan 0.000 0.270 185 P C 0.319 177.360 177.300 -0.432 0.000 1.223 185 P CA 0.030 62.718 63.100 -0.686 0.000 0.785 185 P CB 0.723 32.090 31.700 -0.555 0.000 0.923 186 E N -0.181 119.893 120.200 -0.209 0.000 2.077 186 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 186 E C 0.529 177.113 176.600 -0.028 0.000 0.989 186 E CA 1.228 57.565 56.400 -0.105 0.000 0.800 186 E CB -0.208 29.451 29.700 -0.069 0.000 0.746 186 E HN 0.497 nan 8.360 nan 0.000 0.452 187 S N -0.463 115.233 115.700 -0.005 0.000 2.502 187 S HA 0.352 4.821 4.470 -0.003 0.000 0.304 187 S C -2.105 172.589 174.600 0.157 0.000 1.097 187 S CA -1.481 56.755 58.200 0.060 0.000 1.045 187 S CB 2.218 65.427 63.200 0.014 0.000 1.019 187 S HN -0.162 nan 8.310 nan 0.000 0.481 188 P HA 0.027 nan 4.420 nan 0.000 0.225 188 P C 1.543 178.949 177.300 0.176 0.000 1.156 188 P CA 1.012 64.221 63.100 0.182 0.000 0.787 188 P CB -0.153 31.413 31.700 -0.223 0.000 0.802 189 A N 1.970 124.847 122.820 0.096 0.000 1.896 189 A HA -0.282 4.036 4.320 -0.003 0.000 0.220 189 A C 2.538 180.181 177.584 0.099 0.000 1.206 189 A CA 3.308 55.392 52.037 0.079 0.000 0.647 189 A CB -1.742 17.279 19.000 0.036 0.000 0.828 189 A HN 0.441 nan 8.150 nan 0.000 0.455 190 S N -1.232 114.494 115.700 0.043 0.000 2.382 190 S HA -0.187 4.281 4.470 -0.003 0.000 0.228 190 S C 1.821 176.692 174.600 0.451 0.000 1.027 190 S CA 1.515 59.683 58.200 -0.052 0.000 0.991 190 S CB -0.814 62.100 63.200 -0.477 0.000 0.823 190 S HN 0.624 nan 8.310 nan 0.000 0.469 191 F N 2.710 122.851 119.950 0.318 0.000 2.051 191 F HA 0.024 4.550 4.527 -0.002 0.000 0.296 191 F C 2.027 177.964 175.800 0.228 0.000 1.122 191 F CA 1.307 59.523 58.000 0.360 0.000 1.201 191 F CB -0.564 38.540 39.000 0.174 0.000 0.978 191 F HN 0.121 nan 8.300 nan 0.000 0.472 192 L N 0.289 121.553 121.223 0.068 0.000 2.042 192 L HA -0.292 4.046 4.340 -0.003 0.000 0.210 192 L C 2.274 178.890 176.870 -0.424 0.000 1.076 192 L CA 1.890 56.520 54.840 -0.351 0.000 0.749 192 L CB -0.979 40.984 42.059 -0.158 0.000 0.893 192 L HN 0.265 nan 8.230 nan 0.000 0.432 193 N N -0.084 118.624 118.700 0.012 0.000 2.149 193 N HA -0.259 4.479 4.740 -0.003 0.000 0.188 193 N C 1.685 177.224 175.510 0.047 0.000 1.019 193 N CA 1.216 54.357 53.050 0.151 0.000 0.857 193 N CB -0.178 38.490 38.487 0.302 0.000 0.997 193 N HN 0.260 nan 8.380 nan 0.000 0.426 194 F N 0.388 120.284 119.950 -0.090 0.000 2.146 194 F HA -0.024 4.502 4.527 -0.003 0.000 0.298 194 F C 1.906 177.496 175.800 -0.349 0.000 1.096 194 F CA 0.709 58.535 58.000 -0.290 0.000 1.275 194 F CB -0.555 38.464 39.000 0.031 0.000 1.008 194 F HN 0.121 nan 8.300 nan 0.000 0.480 195 L N -0.138 120.778 121.223 -0.511 0.000 2.017 195 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 195 L C 2.035 178.553 176.870 -0.588 0.000 1.073 195 L CA 1.967 56.405 54.840 -0.670 0.000 0.745 195 L CB -1.404 40.082 42.059 -0.955 0.000 0.894 195 L HN 0.098 nan 8.230 nan 0.000 0.432 196 F N 0.038 119.780 119.950 -0.347 0.000 2.216 196 F HA -0.128 4.397 4.527 -0.003 0.000 0.300 196 F C 2.422 178.036 175.800 -0.311 0.000 1.085 196 F CA 1.145 58.956 58.000 -0.315 0.000 1.326 196 F CB -1.035 37.781 39.000 -0.306 0.000 1.027 196 F HN 0.087 nan 8.300 nan 0.000 0.497 197 K N 0.521 120.795 120.400 -0.211 0.000 2.057 197 K HA -0.088 4.231 4.320 -0.003 0.000 0.207 197 K C 2.164 178.490 176.600 -0.457 0.000 1.049 197 K CA 0.908 57.055 56.287 -0.233 0.000 0.931 197 K CB -0.775 31.547 32.500 -0.297 0.000 0.714 197 K HN 0.084 nan 8.250 nan 0.000 0.440 198 V N 0.609 120.010 119.914 -0.856 0.000 2.295 198 V HA -0.252 3.866 4.120 -0.003 0.000 0.246 198 V C 2.273 178.054 176.094 -0.520 0.000 1.049 198 V CA 1.858 63.460 62.300 -1.163 0.000 1.024 198 V CB -0.380 30.876 31.823 -0.945 0.000 0.648 198 V HN 0.288 nan 8.190 nan 0.000 0.447 199 R N -0.108 120.211 120.500 -0.302 0.000 2.083 199 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 199 R C 2.293 178.545 176.300 -0.080 0.000 1.137 199 R CA 1.841 57.861 56.100 -0.134 0.000 0.951 199 R CB -0.341 29.938 30.300 -0.035 0.000 0.851 199 R HN 0.606 nan 8.270 nan 0.000 0.434 200 E N 0.179 120.339 120.200 -0.067 0.000 2.265 200 E HA -0.142 4.206 4.350 -0.003 0.000 0.196 200 E C 1.813 178.425 176.600 0.019 0.000 0.996 200 E CA 1.394 57.785 56.400 -0.014 0.000 0.832 200 E CB 0.045 29.746 29.700 0.002 0.000 0.756 200 E HN 0.356 nan 8.360 nan 0.000 0.491 201 S N -1.038 114.673 115.700 0.018 0.000 2.522 201 S HA 0.083 4.551 4.470 -0.003 0.000 0.227 201 S C 1.721 176.367 174.600 0.076 0.000 0.986 201 S CA 0.491 58.756 58.200 0.108 0.000 0.929 201 S CB 0.354 63.739 63.200 0.308 0.000 0.769 201 S HN 0.378 nan 8.310 nan 0.000 0.529 202 G N 0.671 109.496 108.800 0.042 0.000 2.199 202 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.254 202 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.254 202 G C 0.995 175.943 174.900 0.080 0.000 0.982 202 G CA 0.408 45.559 45.100 0.085 0.000 0.632 202 G HN 0.627 nan 8.290 nan 0.000 0.529 203 S N -0.063 115.632 115.700 -0.007 0.000 2.469 203 S HA 0.101 4.569 4.470 -0.003 0.000 0.238 203 S C 1.958 176.544 174.600 -0.023 0.000 0.998 203 S CA 1.206 59.377 58.200 -0.050 0.000 0.957 203 S CB -0.092 63.116 63.200 0.014 0.000 0.764 203 S HN 0.524 nan 8.310 nan 0.000 0.514 204 L N 0.793 122.000 121.223 -0.027 0.000 2.616 204 L HA 0.193 4.531 4.340 -0.003 0.000 0.229 204 L C 0.478 177.317 176.870 -0.051 0.000 1.110 204 L CA -0.120 54.685 54.840 -0.059 0.000 0.884 204 L CB -0.027 41.987 42.059 -0.075 0.000 1.115 204 L HN 0.105 nan 8.230 nan 0.000 0.481 205 S N 0.742 116.456 115.700 0.023 0.000 2.584 205 S HA 0.092 4.560 4.470 -0.003 0.000 0.270 205 S C -1.480 173.113 174.600 -0.011 0.000 1.346 205 S CA -0.890 57.319 58.200 0.016 0.000 1.018 205 S CB 0.886 64.120 63.200 0.057 0.000 0.899 205 S HN -0.039 nan 8.310 nan 0.000 0.542 206 P HA -0.123 nan 4.420 nan 0.000 0.218 206 P C 1.323 178.562 177.300 -0.102 0.000 1.149 206 P CA 0.732 63.788 63.100 -0.074 0.000 0.817 206 P CB 0.023 31.681 31.700 -0.069 0.000 0.785 207 E N -1.200 118.898 120.200 -0.170 0.000 2.516 207 E HA -0.126 4.222 4.350 -0.003 0.000 0.199 207 E C 0.141 176.499 176.600 -0.403 0.000 1.069 207 E CA 0.957 57.183 56.400 -0.290 0.000 0.876 207 E CB -0.643 28.832 29.700 -0.374 0.000 0.843 207 E HN 0.381 nan 8.360 nan 0.000 0.530 208 H N -0.251 118.783 119.070 -0.059 0.000 2.797 208 H HA 0.488 5.043 4.556 -0.003 0.000 0.372 208 H C 0.498 175.779 175.328 -0.079 0.000 1.168 208 H CA -0.330 55.678 56.048 -0.065 0.000 1.163 208 H CB 1.509 31.241 29.762 -0.051 0.000 1.778 208 H HN 0.108 nan 8.280 nan 0.000 0.551 209 G N 0.850 109.687 108.800 0.061 0.000 2.712 209 G HA2 0.166 4.125 3.960 -0.003 0.000 0.258 209 G HA3 0.166 4.125 3.960 -0.003 0.000 0.258 209 G C -2.390 172.492 174.900 -0.031 0.000 1.241 209 G CA -0.830 44.259 45.100 -0.019 0.000 0.923 209 G HN 0.301 nan 8.290 nan 0.000 0.548 210 P HA 0.150 nan 4.420 nan 0.000 0.271 210 P C 0.203 177.470 177.300 -0.055 0.000 1.216 210 P CA -0.413 62.637 63.100 -0.084 0.000 0.771 210 P CB 1.134 32.784 31.700 -0.084 0.000 0.864 211 V N 5.162 125.053 119.914 -0.039 0.000 2.740 211 V HA 0.033 4.151 4.120 -0.003 0.000 0.303 211 V C -0.191 175.929 176.094 0.043 0.000 1.054 211 V CA 0.041 62.352 62.300 0.019 0.000 1.106 211 V CB 0.696 32.562 31.823 0.071 0.000 0.957 211 V HN 0.163 nan 8.190 nan 0.000 0.486 212 V N 7.482 127.410 119.914 0.024 0.000 2.364 212 V HA 0.367 4.485 4.120 -0.003 0.000 0.272 212 V C -0.009 176.129 176.094 0.073 0.000 1.036 212 V CA -0.254 62.051 62.300 0.007 0.000 0.880 212 V CB 1.325 33.085 31.823 -0.104 0.000 0.991 212 V HN 0.682 nan 8.190 nan 0.000 0.460 213 V N 5.754 125.711 119.914 0.073 0.000 2.555 213 V HA 0.701 4.820 4.120 -0.003 0.000 0.302 213 V C -0.490 175.641 176.094 0.063 0.000 1.038 213 V CA -0.549 61.759 62.300 0.013 0.000 0.887 213 V CB 1.711 33.540 31.823 0.011 0.000 0.991 213 V HN 1.185 nan 8.190 nan 0.000 0.434 214 H N 2.099 121.117 119.070 -0.087 0.000 3.068 214 H HA 0.767 5.321 4.556 -0.003 0.000 0.342 214 H C -0.509 174.747 175.328 -0.120 0.000 1.284 214 H CA -0.420 55.576 56.048 -0.087 0.000 1.181 214 H CB 1.149 30.874 29.762 -0.062 0.000 1.898 214 H HN 0.716 nan 8.280 nan 0.000 0.540 215 C N 0.342 119.564 119.300 -0.131 0.000 4.131 215 C HA 0.618 5.077 4.460 -0.003 0.000 0.187 215 C C 1.973 177.014 174.990 0.084 0.000 3.211 215 C CA 0.163 59.075 59.018 -0.177 0.000 1.865 215 C CB 0.846 28.422 27.740 -0.274 0.000 3.975 215 C HN 0.840 nan 8.230 nan 0.000 0.468 216 S N 0.203 115.929 115.700 0.044 0.000 2.356 216 S HA 0.162 4.630 4.470 -0.003 0.000 0.219 216 S C 1.793 176.524 174.600 0.218 0.000 1.036 216 S CA 1.397 59.690 58.200 0.154 0.000 0.965 216 S CB -0.612 62.709 63.200 0.202 0.000 0.864 216 S HN 0.937 nan 8.310 nan 0.000 0.471 217 A N -0.434 122.511 122.820 0.208 0.000 2.169 217 A HA 0.530 4.849 4.320 -0.003 0.000 0.210 217 A C 1.488 179.120 177.584 0.080 0.000 1.168 217 A CA 0.837 53.020 52.037 0.243 0.000 0.813 217 A CB -0.665 18.421 19.000 0.142 0.000 0.861 217 A HN 1.328 nan 8.150 nan 0.000 0.481 218 G N 0.026 108.834 108.800 0.013 0.000 2.225 218 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.264 218 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.264 218 G C 0.578 175.453 174.900 -0.042 0.000 1.060 218 G CA 0.850 45.944 45.100 -0.011 0.000 0.833 218 G HN 1.377 nan 8.290 nan 0.000 0.498 219 I N -5.253 115.267 120.570 -0.082 0.000 4.547 219 I HA 0.424 4.592 4.170 -0.003 0.000 0.303 219 I C 1.889 177.943 176.117 -0.106 0.000 1.188 219 I CA 0.807 62.064 61.300 -0.071 0.000 1.320 219 I CB -0.400 37.571 38.000 -0.049 0.000 1.495 219 I HN 0.085 nan 8.210 nan 0.000 0.462 220 G N 1.824 110.503 108.800 -0.200 0.000 2.605 220 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.215 220 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.215 220 G C 1.627 176.360 174.900 -0.277 0.000 1.279 220 G CA 0.644 45.595 45.100 -0.248 0.000 0.831 220 G HN 0.207 nan 8.290 nan 0.000 0.560 221 R N 0.301 120.504 120.500 -0.494 0.000 2.092 221 R HA 0.003 4.342 4.340 -0.003 0.000 0.231 221 R C 3.015 179.070 176.300 -0.409 0.000 1.119 221 R CA 1.341 56.961 56.100 -0.800 0.000 0.970 221 R CB -0.310 29.165 30.300 -1.376 0.000 0.864 221 R HN 0.296 nan 8.270 nan 0.000 0.440 222 S N -0.023 115.513 115.700 -0.275 0.000 2.382 222 S HA -0.096 4.373 4.470 -0.003 0.000 0.228 222 S C 1.980 176.577 174.600 -0.005 0.000 1.027 222 S CA 1.266 59.398 58.200 -0.114 0.000 0.991 222 S CB -0.310 62.828 63.200 -0.103 0.000 0.823 222 S HN 0.614 nan 8.310 nan 0.000 0.469 223 G N 1.396 110.173 108.800 -0.039 0.000 2.404 223 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.215 223 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.215 223 G C 1.458 176.385 174.900 0.044 0.000 1.174 223 G CA 1.431 46.530 45.100 -0.001 0.000 0.780 223 G HN 0.479 nan 8.290 nan 0.000 0.537 224 T N 0.778 115.380 114.554 0.080 0.000 2.720 224 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 224 T C 1.912 176.783 174.700 0.284 0.000 1.037 224 T CA 1.201 63.398 62.100 0.162 0.000 1.144 224 T CB -0.288 68.747 68.868 0.278 0.000 0.864 224 T HN 0.246 nan 8.240 nan 0.000 0.444 225 F N 1.410 121.504 119.950 0.241 0.000 2.075 225 F HA -0.167 4.358 4.527 -0.003 0.000 0.297 225 F C 2.445 178.275 175.800 0.051 0.000 1.113 225 F CA 0.970 59.175 58.000 0.343 0.000 1.218 225 F CB -0.680 38.436 39.000 0.193 0.000 0.984 225 F HN 0.160 nan 8.300 nan 0.000 0.472 226 C N 0.095 119.363 119.300 -0.054 0.000 2.435 226 C HA -0.077 4.381 4.460 -0.003 0.000 0.279 226 C C 2.640 177.418 174.990 -0.353 0.000 1.321 226 C CA 0.672 59.375 59.018 -0.525 0.000 1.752 226 C CB -1.454 25.806 27.740 -0.799 0.000 1.959 226 C HN 0.653 nan 8.230 nan 0.000 0.500 227 L N 2.100 123.233 121.223 -0.150 0.000 2.046 227 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 227 L C 2.543 179.365 176.870 -0.080 0.000 1.077 227 L CA 2.389 57.182 54.840 -0.078 0.000 0.747 227 L CB -0.851 41.201 42.059 -0.012 0.000 0.896 227 L HN 0.235 nan 8.230 nan 0.000 0.432 228 A N -0.790 121.986 122.820 -0.072 0.000 1.898 228 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 228 A C 2.067 179.577 177.584 -0.124 0.000 1.181 228 A CA 1.720 53.713 52.037 -0.073 0.000 0.620 228 A CB -1.011 18.012 19.000 0.039 0.000 0.819 228 A HN 0.596 nan 8.150 nan 0.000 0.442 229 D N -1.140 119.126 120.400 -0.223 0.000 2.097 229 D HA -0.119 4.519 4.640 -0.003 0.000 0.195 229 D C 1.919 178.196 176.300 -0.038 0.000 0.989 229 D CA 2.019 55.898 54.000 -0.201 0.000 0.827 229 D CB -0.150 40.480 40.800 -0.284 0.000 0.966 229 D HN 0.317 nan 8.370 nan 0.000 0.456 230 T N -1.004 113.552 114.554 0.005 0.000 2.777 230 T HA -0.145 4.204 4.350 -0.003 0.000 0.266 230 T C 2.155 176.869 174.700 0.022 0.000 1.040 230 T CA 1.174 63.314 62.100 0.066 0.000 1.141 230 T CB -0.584 68.336 68.868 0.087 0.000 0.868 230 T HN 0.307 nan 8.240 nan 0.000 0.444 231 C N 1.001 120.295 119.300 -0.011 0.000 2.413 231 C HA -0.001 4.457 4.460 -0.003 0.000 0.276 231 C C 2.691 177.677 174.990 -0.006 0.000 1.236 231 C CA 0.536 59.543 59.018 -0.019 0.000 1.735 231 C CB -1.374 26.333 27.740 -0.055 0.000 2.031 231 C HN 0.524 nan 8.230 nan 0.000 0.474 232 L N -0.009 121.212 121.223 -0.004 0.000 2.046 232 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 232 L C 2.502 179.399 176.870 0.045 0.000 1.077 232 L CA 0.973 55.833 54.840 0.032 0.000 0.747 232 L CB -0.702 41.391 42.059 0.057 0.000 0.896 232 L HN 0.311 nan 8.230 nan 0.000 0.432 233 L N -0.327 120.917 121.223 0.035 0.000 2.083 233 L HA -0.199 4.140 4.340 -0.003 0.000 0.209 233 L C 2.286 179.172 176.870 0.027 0.000 1.083 233 L CA 1.647 56.507 54.840 0.034 0.000 0.752 233 L CB -0.303 41.773 42.059 0.028 0.000 0.899 233 L HN 0.116 nan 8.230 nan 0.000 0.433 234 L N -1.550 119.687 121.223 0.024 0.000 2.027 234 L HA -0.225 4.114 4.340 -0.003 0.000 0.206 234 L C 2.524 179.404 176.870 0.016 0.000 1.074 234 L CA 1.623 56.474 54.840 0.019 0.000 0.745 234 L CB -0.491 41.579 42.059 0.019 0.000 0.898 234 L HN 0.289 nan 8.230 nan 0.000 0.433 235 M N -0.784 118.826 119.600 0.017 0.000 2.267 235 M HA -0.221 4.257 4.480 -0.003 0.000 0.263 235 M C 1.616 177.925 176.300 0.015 0.000 1.063 235 M CA 1.445 56.754 55.300 0.015 0.000 1.090 235 M CB -0.628 31.982 32.600 0.017 0.000 1.392 235 M HN 0.174 nan 8.290 nan 0.000 0.422 236 D N 0.753 121.167 120.400 0.023 0.000 2.149 236 D HA -0.109 4.530 4.640 -0.003 0.000 0.201 236 D C 1.978 178.284 176.300 0.009 0.000 0.972 236 D CA 1.115 55.128 54.000 0.021 0.000 0.835 236 D CB 0.122 40.945 40.800 0.038 0.000 0.966 236 D HN 0.280 nan 8.370 nan 0.000 0.476 237 K N -0.414 119.992 120.400 0.010 0.000 2.128 237 K HA 0.055 4.373 4.320 -0.003 0.000 0.202 237 K C 0.549 177.151 176.600 0.003 0.000 1.050 237 K CA 0.040 56.330 56.287 0.005 0.000 0.966 237 K CB 0.330 32.834 32.500 0.006 0.000 0.759 237 K HN -0.045 nan 8.250 nan 0.000 0.454 238 R N 1.082 121.585 120.500 0.006 0.000 2.738 238 R HA 0.043 4.382 4.340 -0.003 0.000 0.268 238 R C 0.844 177.145 176.300 0.002 0.000 1.062 238 R CA 0.145 56.248 56.100 0.005 0.000 1.158 238 R CB 0.472 30.777 30.300 0.008 0.000 1.046 238 R HN 0.080 nan 8.270 nan 0.000 0.493 239 K N 0.594 120.995 120.400 0.002 0.000 2.525 239 K HA -0.048 4.271 4.320 -0.003 0.000 0.192 239 K C -0.044 176.556 176.600 0.001 0.000 1.029 239 K CA 0.587 56.874 56.287 -0.000 0.000 1.029 239 K CB 0.191 32.691 32.500 -0.000 0.000 0.814 239 K HN 0.389 nan 8.250 nan 0.000 0.503 240 D N -0.002 120.400 120.400 0.003 0.000 2.364 240 D HA 0.149 4.787 4.640 -0.003 0.000 0.251 240 D C -2.427 173.877 176.300 0.007 0.000 1.282 240 D CA -2.088 51.915 54.000 0.005 0.000 0.927 240 D CB 1.480 42.284 40.800 0.007 0.000 1.267 240 D HN -0.239 nan 8.370 nan 0.000 0.531 241 P HA -0.092 nan 4.420 nan 0.000 0.227 241 P C 0.952 178.257 177.300 0.008 0.000 1.145 241 P CA 0.900 64.003 63.100 0.006 0.000 0.769 241 P CB 0.251 31.953 31.700 0.004 0.000 0.769 242 S N -2.751 112.956 115.700 0.011 0.000 2.540 242 S HA 0.051 4.519 4.470 -0.003 0.000 0.218 242 S C 1.568 176.179 174.600 0.018 0.000 0.977 242 S CA 0.258 58.468 58.200 0.016 0.000 0.918 242 S CB -0.762 62.450 63.200 0.019 0.000 0.806 242 S HN 0.139 nan 8.310 nan 0.000 0.496 243 S N 0.623 116.332 115.700 0.015 0.000 2.593 243 S HA 0.220 4.688 4.470 -0.003 0.000 0.217 243 S C 0.437 175.046 174.600 0.016 0.000 0.966 243 S CA -0.280 57.929 58.200 0.016 0.000 0.914 243 S CB -0.436 62.773 63.200 0.015 0.000 0.776 243 S HN 0.274 nan 8.310 nan 0.000 0.523 244 V N 3.573 123.493 119.914 0.010 0.000 2.415 244 V HA 0.209 4.328 4.120 -0.003 0.000 0.267 244 V C 0.007 176.099 176.094 -0.004 0.000 1.042 244 V CA -0.207 62.094 62.300 0.003 0.000 1.000 244 V CB 0.573 32.392 31.823 -0.007 0.000 1.015 244 V HN 0.386 nan 8.190 nan 0.000 0.478 245 D N 4.849 125.252 120.400 0.006 0.000 2.443 245 D HA 0.156 4.794 4.640 -0.003 0.000 0.221 245 D C 1.022 177.317 176.300 -0.008 0.000 1.097 245 D CA -0.307 53.699 54.000 0.010 0.000 0.865 245 D CB 1.235 42.056 40.800 0.035 0.000 1.034 245 D HN 0.527 nan 8.370 nan 0.000 0.511 246 I N 4.017 124.540 120.570 -0.078 0.000 2.194 246 I HA -0.303 3.865 4.170 -0.003 0.000 0.246 246 I C 1.740 177.855 176.117 -0.003 0.000 1.093 246 I CA 1.315 62.543 61.300 -0.120 0.000 1.355 246 I CB 0.266 38.025 38.000 -0.402 0.000 1.046 246 I HN 0.269 nan 8.210 nan 0.000 0.413 247 K N 0.428 120.869 120.400 0.067 0.000 2.147 247 K HA -0.164 4.154 4.320 -0.003 0.000 0.205 247 K C 2.113 178.775 176.600 0.103 0.000 1.049 247 K CA 1.116 57.487 56.287 0.139 0.000 0.936 247 K CB -0.097 32.509 32.500 0.178 0.000 0.722 247 K HN 0.302 nan 8.250 nan 0.000 0.446 248 K N 0.655 121.101 120.400 0.076 0.000 2.103 248 K HA -0.060 4.258 4.320 -0.003 0.000 0.204 248 K C 2.146 178.793 176.600 0.078 0.000 1.052 248 K CA 0.913 57.242 56.287 0.070 0.000 0.945 248 K CB -0.155 32.378 32.500 0.056 0.000 0.722 248 K HN -0.006 nan 8.250 nan 0.000 0.443 249 V N 1.805 121.759 119.914 0.065 0.000 2.358 249 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 249 V C 2.373 178.525 176.094 0.098 0.000 1.047 249 V CA 1.194 63.538 62.300 0.073 0.000 1.035 249 V CB -0.472 31.374 31.823 0.039 0.000 0.658 249 V HN 0.155 nan 8.190 nan 0.000 0.452 250 L N -0.146 121.135 121.223 0.096 0.000 1.989 250 L HA -0.151 4.187 4.340 -0.003 0.000 0.211 250 L C 2.241 179.197 176.870 0.142 0.000 1.071 250 L CA 1.918 56.831 54.840 0.121 0.000 0.749 250 L CB -0.601 41.544 42.059 0.143 0.000 0.890 250 L HN 0.194 nan 8.230 nan 0.000 0.431 251 L N -0.629 120.671 121.223 0.128 0.000 2.042 251 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 251 L C 2.589 179.543 176.870 0.139 0.000 1.076 251 L CA 1.509 56.420 54.840 0.118 0.000 0.749 251 L CB -0.683 41.428 42.059 0.086 0.000 0.893 251 L HN 0.352 nan 8.230 nan 0.000 0.432 252 E N 0.451 120.741 120.200 0.151 0.000 2.118 252 E HA -0.231 4.118 4.350 -0.003 0.000 0.195 252 E C 2.181 178.980 176.600 0.331 0.000 0.992 252 E CA 1.616 58.136 56.400 0.200 0.000 0.804 252 E CB -0.117 29.698 29.700 0.191 0.000 0.741 252 E HN 0.363 nan 8.360 nan 0.000 0.458 253 M N -0.434 119.348 119.600 0.304 0.000 2.156 253 M HA -0.034 4.445 4.480 -0.003 0.000 0.264 253 M C 2.258 178.806 176.300 0.414 0.000 1.067 253 M CA 1.243 56.775 55.300 0.386 0.000 1.131 253 M CB -0.268 32.458 32.600 0.209 0.000 1.368 253 M HN 0.010 nan 8.290 nan 0.000 0.416 254 R N 0.762 121.433 120.500 0.285 0.000 2.303 254 R HA -0.106 4.232 4.340 -0.003 0.000 0.225 254 R C 1.824 178.350 176.300 0.377 0.000 1.114 254 R CA 0.869 57.144 56.100 0.291 0.000 1.007 254 R CB -0.252 30.172 30.300 0.206 0.000 0.861 254 R HN 0.456 nan 8.270 nan 0.000 0.471 255 K N -0.535 120.023 120.400 0.263 0.000 2.283 255 K HA -0.087 4.231 4.320 -0.003 0.000 0.202 255 K C 1.215 177.938 176.600 0.205 0.000 1.048 255 K CA 1.119 57.506 56.287 0.167 0.000 0.948 255 K CB 0.079 32.434 32.500 -0.242 0.000 0.742 255 K HN 0.144 nan 8.250 nan 0.000 0.458 256 F N -0.053 120.186 119.950 0.482 0.000 2.582 256 F HA 0.201 4.726 4.527 -0.003 0.000 0.290 256 F C 0.874 176.872 175.800 0.329 0.000 1.115 256 F CA -0.153 58.085 58.000 0.396 0.000 1.445 256 F CB 0.507 39.643 39.000 0.227 0.000 1.126 256 F HN -0.205 nan 8.300 nan 0.000 0.574 257 R N 0.808 121.555 120.500 0.413 0.000 2.594 257 R HA 0.409 4.748 4.340 -0.003 0.000 0.265 257 R C -0.868 175.419 176.300 -0.021 0.000 1.070 257 R CA -0.737 55.336 56.100 -0.044 0.000 0.909 257 R CB 1.557 31.851 30.300 -0.009 0.000 1.243 257 R HN 0.100 nan 8.270 nan 0.000 0.455 258 M N 1.555 120.962 119.600 -0.322 0.000 2.202 258 M HA 0.420 4.899 4.480 -0.003 0.000 0.316 258 M C 1.003 177.306 176.300 0.004 0.000 1.138 258 M CA 1.021 56.290 55.300 -0.051 0.000 1.151 258 M CB 0.694 33.230 32.600 -0.106 0.000 1.422 258 M HN 0.782 nan 8.290 nan 0.000 0.471 259 G N 1.276 110.116 108.800 0.065 0.000 2.200 259 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.267 259 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.267 259 G C 0.016 174.965 174.900 0.081 0.000 0.993 259 G CA 0.326 45.471 45.100 0.074 0.000 0.701 259 G HN 0.757 nan 8.290 nan 0.000 0.524 260 L N 0.632 121.908 121.223 0.089 0.000 2.559 260 L HA 0.209 4.547 4.340 -0.003 0.000 0.274 260 L C 1.028 177.973 176.870 0.125 0.000 1.205 260 L CA -0.059 54.829 54.840 0.081 0.000 0.907 260 L CB 0.082 42.198 42.059 0.096 0.000 1.153 260 L HN 0.286 nan 8.230 nan 0.000 0.490 261 I N 3.170 123.787 120.570 0.080 0.000 7.754 261 I HA -0.207 3.961 4.170 -0.003 0.000 0.126 261 I C 0.779 176.978 176.117 0.138 0.000 1.845 261 I CA 0.276 61.630 61.300 0.091 0.000 2.038 261 I CB -0.687 37.416 38.000 0.173 0.000 3.707 261 I HN 0.860 nan 8.210 nan 0.000 0.169 262 Q N 2.510 122.322 119.800 0.021 0.000 2.398 262 Q HA 0.116 4.454 4.340 -0.003 0.000 0.204 262 Q C 1.073 177.125 176.000 0.087 0.000 0.932 262 Q CA 1.462 57.321 55.803 0.094 0.000 0.916 262 Q CB 0.813 29.523 28.738 -0.048 0.000 1.024 262 Q HN 0.896 nan 8.270 nan 0.000 0.504 263 T N -5.365 109.044 114.554 -0.241 0.000 2.883 263 T HA 0.641 4.989 4.350 -0.003 0.000 0.301 263 T C 0.656 174.822 174.700 -0.889 0.000 1.158 263 T CA -0.212 61.654 62.100 -0.388 0.000 1.007 263 T CB 1.593 70.423 68.868 -0.065 0.000 1.186 263 T HN -0.098 nan 8.240 nan 0.000 0.499 264 A N 0.822 123.212 122.820 -0.717 0.000 2.070 264 A HA -0.012 4.306 4.320 -0.003 0.000 0.220 264 A C 1.767 179.185 177.584 -0.275 0.000 1.159 264 A CA 1.619 53.407 52.037 -0.415 0.000 0.656 264 A CB -0.880 18.160 19.000 0.068 0.000 0.800 264 A HN 0.896 nan 8.150 nan 0.000 0.453 265 D N -0.104 120.152 120.400 -0.240 0.000 2.097 265 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 265 D C 2.040 178.233 176.300 -0.178 0.000 0.984 265 D CA 1.415 55.285 54.000 -0.217 0.000 0.826 265 D CB -0.516 40.205 40.800 -0.133 0.000 0.973 265 D HN 0.618 nan 8.370 nan 0.000 0.460 266 Q N 0.075 119.796 119.800 -0.132 0.000 2.170 266 Q HA -0.129 4.210 4.340 -0.003 0.000 0.203 266 Q C 2.268 178.273 176.000 0.007 0.000 0.976 266 Q CA 0.545 56.342 55.803 -0.010 0.000 0.858 266 Q CB -0.106 28.629 28.738 -0.006 0.000 0.907 266 Q HN 0.166 nan 8.270 nan 0.000 0.433 267 L N 1.033 122.204 121.223 -0.087 0.000 2.017 267 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 267 L C 2.409 179.293 176.870 0.023 0.000 1.073 267 L CA 1.835 56.715 54.840 0.067 0.000 0.745 267 L CB -0.456 41.692 42.059 0.149 0.000 0.894 267 L HN 0.041 nan 8.230 nan 0.000 0.432 268 R N -1.545 118.701 120.500 -0.423 0.000 2.091 268 R HA -0.254 4.084 4.340 -0.003 0.000 0.238 268 R C 2.356 178.559 176.300 -0.162 0.000 1.136 268 R CA 2.009 57.586 56.100 -0.872 0.000 0.959 268 R CB -0.626 28.872 30.300 -1.336 0.000 0.856 268 R HN 0.412 nan 8.270 nan 0.000 0.437 269 F N 1.262 121.069 119.950 -0.238 0.000 2.134 269 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 269 F C 2.206 177.922 175.800 -0.140 0.000 1.097 269 F CA 1.814 59.695 58.000 -0.199 0.000 1.264 269 F CB -0.391 38.446 39.000 -0.271 0.000 1.001 269 F HN -0.015 nan 8.300 nan 0.000 0.479 270 S N -0.657 114.984 115.700 -0.098 0.000 2.383 270 S HA -0.235 4.233 4.470 -0.003 0.000 0.229 270 S C 1.823 176.358 174.600 -0.108 0.000 1.030 270 S CA 1.451 59.564 58.200 -0.145 0.000 1.002 270 S CB -0.770 62.443 63.200 0.023 0.000 0.829 270 S HN 0.461 nan 8.310 nan 0.000 0.467 271 Y N 1.694 121.947 120.300 -0.080 0.000 2.145 271 Y HA -0.046 4.503 4.550 -0.002 0.000 0.286 271 Y C 2.165 177.931 175.900 -0.224 0.000 1.145 271 Y CA 0.844 58.949 58.100 0.008 0.000 1.148 271 Y CB -0.515 38.169 38.460 0.373 0.000 0.981 271 Y HN 0.157 nan 8.280 nan 0.000 0.507 272 L N -1.142 119.975 121.223 -0.178 0.000 1.994 272 L HA -0.281 4.057 4.340 -0.003 0.000 0.208 272 L C 2.705 179.350 176.870 -0.374 0.000 1.071 272 L CA 1.257 55.870 54.840 -0.378 0.000 0.745 272 L CB -1.004 40.855 42.059 -0.333 0.000 0.892 272 L HN 0.233 nan 8.230 nan 0.000 0.431 273 A N -0.333 122.153 122.820 -0.555 0.000 1.892 273 A HA -0.203 4.116 4.320 -0.003 0.000 0.218 273 A C 2.298 179.759 177.584 -0.205 0.000 1.188 273 A CA 2.247 54.021 52.037 -0.439 0.000 0.631 273 A CB -0.972 17.672 19.000 -0.594 0.000 0.822 273 A HN 0.239 nan 8.150 nan 0.000 0.447 274 V N 0.019 119.819 119.914 -0.190 0.000 2.270 274 V HA -0.265 3.854 4.120 -0.003 0.000 0.245 274 V C 2.437 178.480 176.094 -0.084 0.000 1.043 274 V CA 2.028 64.259 62.300 -0.115 0.000 1.014 274 V CB -0.730 31.012 31.823 -0.135 0.000 0.645 274 V HN 0.579 nan 8.190 nan 0.000 0.447 275 I N 0.109 120.608 120.570 -0.119 0.000 2.163 275 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 275 I C 2.645 178.723 176.117 -0.065 0.000 1.085 275 I CA 1.993 63.234 61.300 -0.098 0.000 1.347 275 I CB -0.329 37.566 38.000 -0.175 0.000 1.044 275 I HN 0.360 nan 8.210 nan 0.000 0.408 276 E N 1.302 121.452 120.200 -0.084 0.000 2.047 276 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 276 E C 2.173 178.803 176.600 0.049 0.000 0.987 276 E CA 1.593 57.976 56.400 -0.028 0.000 0.799 276 E CB -0.602 29.067 29.700 -0.051 0.000 0.752 276 E HN 0.378 nan 8.360 nan 0.000 0.449 277 G N 0.136 108.971 108.800 0.058 0.000 2.448 277 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.219 277 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.219 277 G C 1.649 176.672 174.900 0.204 0.000 1.127 277 G CA 0.972 46.179 45.100 0.178 0.000 0.766 277 G HN 0.437 nan 8.290 nan 0.000 0.552 278 A N 1.147 124.031 122.820 0.106 0.000 1.902 278 A HA -0.028 4.291 4.320 -0.003 0.000 0.217 278 A C 2.262 179.902 177.584 0.093 0.000 1.181 278 A CA 1.847 53.937 52.037 0.088 0.000 0.623 278 A CB -0.367 18.653 19.000 0.034 0.000 0.818 278 A HN 0.383 nan 8.150 nan 0.000 0.443 279 K N -1.618 118.834 120.400 0.087 0.000 2.218 279 K HA -0.195 4.123 4.320 -0.003 0.000 0.205 279 K C 1.649 178.303 176.600 0.090 0.000 1.046 279 K CA 1.730 58.059 56.287 0.070 0.000 0.933 279 K CB -0.334 32.205 32.500 0.066 0.000 0.728 279 K HN 0.641 nan 8.250 nan 0.000 0.454 280 F N 1.249 121.194 119.950 -0.009 0.000 2.220 280 F HA -0.016 4.509 4.527 -0.003 0.000 0.290 280 F C 1.697 177.458 175.800 -0.066 0.000 1.080 280 F CA 0.558 58.526 58.000 -0.053 0.000 1.318 280 F CB 0.037 38.975 39.000 -0.103 0.000 1.063 280 F HN -0.202 nan 8.300 nan 0.000 0.498 281 I N 1.299 121.943 120.570 0.123 0.000 2.623 281 I HA -0.220 3.948 4.170 -0.003 0.000 0.261 281 I C 0.851 176.887 176.117 -0.134 0.000 1.204 281 I CA 1.115 62.418 61.300 0.004 0.000 1.444 281 I CB -1.247 36.823 38.000 0.118 0.000 1.094 281 I HN 0.301 nan 8.210 nan 0.000 0.451 282 M N 0.506 120.023 119.600 -0.138 0.000 2.959 282 M HA 0.436 4.914 4.480 -0.003 0.000 0.337 282 M C 0.754 176.960 176.300 -0.157 0.000 1.220 282 M CA -0.186 55.042 55.300 -0.120 0.000 0.893 282 M CB -0.386 32.179 32.600 -0.059 0.000 1.322 282 M HN 0.195 nan 8.290 nan 0.000 0.519 283 G N 0.078 108.722 108.800 -0.260 0.000 2.757 283 G HA2 0.200 4.158 3.960 -0.003 0.000 0.638 283 G HA3 0.200 4.158 3.960 -0.003 0.000 0.638 283 G C -0.889 173.872 174.900 -0.232 0.000 1.344 283 G CA -0.183 44.775 45.100 -0.237 0.000 0.855 283 G HN 0.821 nan 8.290 nan 0.000 0.537 284 D N 0.000 120.298 120.400 -0.169 0.000 6.856 284 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683