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 1g7g_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 MGDSSVQDQW KELSHED 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 0.000 176.669 176.600 0.114 0.000 1.382 2 E CA 0.000 56.445 56.400 0.075 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 M N 3.036 122.711 119.600 0.126 0.000 2.204 3 M HA -0.283 4.194 4.480 -0.005 0.000 0.255 3 M C 1.443 177.907 176.300 0.274 0.000 1.073 3 M CA 2.240 57.658 55.300 0.196 0.000 1.084 3 M CB 0.027 32.694 32.600 0.112 0.000 1.289 3 M HN 0.559 nan 8.290 nan 0.000 0.419 4 E N -0.477 119.834 120.200 0.185 0.000 2.077 4 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 4 E C 2.031 178.769 176.600 0.229 0.000 0.989 4 E CA 1.427 57.941 56.400 0.190 0.000 0.800 4 E CB -0.107 29.649 29.700 0.095 0.000 0.746 4 E HN 0.498 nan 8.360 nan 0.000 0.452 5 K N 1.036 121.530 120.400 0.157 0.000 2.026 5 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 5 K C 2.161 178.829 176.600 0.113 0.000 1.048 5 K CA 1.439 57.795 56.287 0.115 0.000 0.929 5 K CB 0.022 32.568 32.500 0.077 0.000 0.713 5 K HN 0.021 nan 8.250 nan 0.000 0.439 6 E N -0.195 120.089 120.200 0.140 0.000 2.051 6 E HA -0.234 4.113 4.350 -0.005 0.000 0.192 6 E C 1.903 178.521 176.600 0.031 0.000 0.991 6 E CA 1.313 57.765 56.400 0.087 0.000 0.799 6 E CB -0.230 29.572 29.700 0.169 0.000 0.748 6 E HN 0.342 nan 8.360 nan 0.000 0.449 7 F N 2.021 122.006 119.950 0.058 0.000 2.091 7 F HA -0.241 4.282 4.527 -0.006 0.000 0.299 7 F C 2.162 177.971 175.800 0.015 0.000 1.103 7 F CA 2.025 60.041 58.000 0.027 0.000 1.228 7 F CB -0.108 39.019 39.000 0.211 0.000 0.984 7 F HN 0.044 nan 8.300 nan 0.000 0.477 8 E N -0.215 120.100 120.200 0.191 0.000 2.077 8 E HA -0.314 4.033 4.350 -0.005 0.000 0.193 8 E C 2.217 178.754 176.600 -0.105 0.000 0.989 8 E CA 1.470 57.911 56.400 0.070 0.000 0.800 8 E CB -0.407 29.382 29.700 0.149 0.000 0.746 8 E HN 0.658 nan 8.360 nan 0.000 0.452 9 Q N 0.930 120.669 119.800 -0.103 0.000 2.050 9 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 9 Q C 2.199 178.031 176.000 -0.280 0.000 0.980 9 Q CA 1.409 57.123 55.803 -0.148 0.000 0.840 9 Q CB -0.158 28.515 28.738 -0.107 0.000 0.898 9 Q HN 0.269 nan 8.270 nan 0.000 0.424 10 I N 0.839 121.131 120.570 -0.464 0.000 2.179 10 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 10 I C 2.002 177.685 176.117 -0.723 0.000 1.088 10 I CA 1.486 62.324 61.300 -0.770 0.000 1.357 10 I CB -0.388 36.763 38.000 -1.416 0.000 1.051 10 I HN 0.312 nan 8.210 nan 0.000 0.409 11 D N 1.043 121.096 120.400 -0.578 0.000 2.084 11 D HA -0.168 4.469 4.640 -0.005 0.000 0.194 11 D C 2.207 178.424 176.300 -0.139 0.000 0.990 11 D CA 1.247 55.115 54.000 -0.220 0.000 0.826 11 D CB 0.093 40.759 40.800 -0.224 0.000 0.971 11 D HN 0.038 nan 8.370 nan 0.000 0.453 12 K N 0.057 120.377 120.400 -0.133 0.000 2.147 12 K HA -0.045 4.272 4.320 -0.005 0.000 0.205 12 K C 1.853 178.397 176.600 -0.092 0.000 1.049 12 K CA 1.023 57.264 56.287 -0.076 0.000 0.936 12 K CB -0.297 32.169 32.500 -0.055 0.000 0.722 12 K HN 0.229 nan 8.250 nan 0.000 0.446 13 S N -0.224 115.388 115.700 -0.147 0.000 2.671 13 S HA 0.145 4.612 4.470 -0.005 0.000 0.220 13 S C 1.178 175.698 174.600 -0.133 0.000 0.951 13 S CA 0.284 58.404 58.200 -0.133 0.000 0.932 13 S CB -0.115 62.991 63.200 -0.156 0.000 0.777 13 S HN 0.373 nan 8.310 nan 0.000 0.508 14 G N 1.314 110.042 108.800 -0.121 0.000 2.321 14 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.287 14 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.287 14 G C 0.408 175.240 174.900 -0.112 0.000 1.018 14 G CA 0.460 45.515 45.100 -0.074 0.000 0.855 14 G HN 0.735 nan 8.290 nan 0.000 0.507 15 S N -1.436 114.109 115.700 -0.259 0.000 2.582 15 S HA 0.244 4.711 4.470 -0.005 0.000 0.234 15 S C 1.483 175.910 174.600 -0.289 0.000 0.961 15 S CA 0.097 58.142 58.200 -0.257 0.000 0.953 15 S CB -0.116 62.901 63.200 -0.304 0.000 0.800 15 S HN 0.588 nan 8.310 nan 0.000 0.471 16 W N 2.447 123.695 121.300 -0.086 0.000 2.335 16 W HA -0.209 4.447 4.660 -0.006 0.000 0.311 16 W C 2.650 179.190 176.519 0.036 0.000 1.213 16 W CA 1.163 58.473 57.345 -0.059 0.000 1.274 16 W CB -0.386 29.023 29.460 -0.085 0.000 1.148 16 W HN 0.402 nan 8.180 nan 0.000 0.498 17 A N 0.193 123.157 122.820 0.240 0.000 1.902 17 A HA -0.077 4.240 4.320 -0.005 0.000 0.217 17 A C 2.015 179.693 177.584 0.156 0.000 1.181 17 A CA 2.328 54.497 52.037 0.220 0.000 0.623 17 A CB -1.281 17.807 19.000 0.146 0.000 0.818 17 A HN 0.219 nan 8.150 nan 0.000 0.443 18 A N -0.519 122.337 122.820 0.060 0.000 1.968 18 A HA 0.064 4.381 4.320 -0.005 0.000 0.217 18 A C 2.019 179.610 177.584 0.012 0.000 1.169 18 A CA 1.221 53.265 52.037 0.012 0.000 0.638 18 A CB -0.380 18.601 19.000 -0.030 0.000 0.812 18 A HN 0.410 nan 8.150 nan 0.000 0.446 19 I N -1.458 119.116 120.570 0.006 0.000 2.315 19 I HA -0.201 3.966 4.170 -0.005 0.000 0.248 19 I C 2.370 178.566 176.117 0.133 0.000 1.117 19 I CA 1.503 62.812 61.300 0.015 0.000 1.404 19 I CB -0.881 37.058 38.000 -0.101 0.000 1.071 19 I HN 0.573 nan 8.210 nan 0.000 0.419 20 Y N 1.960 122.320 120.300 0.100 0.000 2.200 20 Y HA -0.215 4.331 4.550 -0.006 0.000 0.290 20 Y C 2.663 178.625 175.900 0.103 0.000 1.137 20 Y CA 1.509 59.691 58.100 0.136 0.000 1.163 20 Y CB -0.248 38.317 38.460 0.174 0.000 0.988 20 Y HN 0.108 nan 8.280 nan 0.000 0.518 21 Q N 0.275 120.017 119.800 -0.097 0.000 2.170 21 Q HA -0.207 4.130 4.340 -0.005 0.000 0.203 21 Q C 1.793 177.735 176.000 -0.097 0.000 0.976 21 Q CA 1.910 57.624 55.803 -0.149 0.000 0.858 21 Q CB -0.535 28.176 28.738 -0.046 0.000 0.907 21 Q HN 0.632 nan 8.270 nan 0.000 0.433 22 D N -0.207 120.167 120.400 -0.044 0.000 2.144 22 D HA -0.073 4.563 4.640 -0.005 0.000 0.200 22 D C 1.840 178.159 176.300 0.032 0.000 0.978 22 D CA 0.674 54.678 54.000 0.007 0.000 0.833 22 D CB 0.017 40.819 40.800 0.003 0.000 0.961 22 D HN 0.183 nan 8.370 nan 0.000 0.470 23 I N -0.019 120.544 120.570 -0.012 0.000 2.226 23 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 23 I C 2.509 178.602 176.117 -0.040 0.000 1.100 23 I CA 0.886 62.190 61.300 0.006 0.000 1.374 23 I CB -0.175 37.867 38.000 0.069 0.000 1.057 23 I HN 0.010 nan 8.210 nan 0.000 0.413 24 R N -0.397 120.014 120.500 -0.149 0.000 2.073 24 R HA -0.245 4.092 4.340 -0.005 0.000 0.234 24 R C 2.386 178.665 176.300 -0.035 0.000 1.134 24 R CA 1.882 57.908 56.100 -0.124 0.000 0.952 24 R CB -0.665 29.515 30.300 -0.199 0.000 0.850 24 R HN 0.412 nan 8.270 nan 0.000 0.433 25 H N 0.854 119.866 119.070 -0.096 0.000 2.387 25 H HA -0.079 4.475 4.556 -0.004 0.000 0.299 25 H C 1.504 176.799 175.328 -0.055 0.000 1.099 25 H CA 1.609 57.618 56.048 -0.065 0.000 1.315 25 H CB 0.249 29.976 29.762 -0.058 0.000 1.380 25 H HN 0.129 nan 8.280 nan 0.000 0.513 26 E N 0.316 120.477 120.200 -0.064 0.000 2.400 26 E HA 0.162 4.509 4.350 -0.005 0.000 0.195 26 E C 0.906 177.444 176.600 -0.105 0.000 1.012 26 E CA 0.522 56.861 56.400 -0.102 0.000 0.875 26 E CB -0.032 29.670 29.700 0.003 0.000 0.859 26 E HN 0.505 nan 8.360 nan 0.000 0.498 27 A N 1.681 124.459 122.820 -0.069 0.000 2.547 27 A HA 0.069 4.386 4.320 -0.005 0.000 0.233 27 A C 0.597 178.099 177.584 -0.136 0.000 1.067 27 A CA -0.016 51.994 52.037 -0.045 0.000 0.763 27 A CB 0.199 19.207 19.000 0.014 0.000 1.007 27 A HN 0.052 nan 8.150 nan 0.000 0.506 28 S N 0.815 116.406 115.700 -0.183 0.000 2.563 28 S HA 0.142 4.609 4.470 -0.005 0.000 0.284 28 S C -0.188 174.104 174.600 -0.513 0.000 1.331 28 S CA 0.057 57.971 58.200 -0.477 0.000 1.047 28 S CB 0.190 63.017 63.200 -0.622 0.000 0.859 28 S HN 0.631 nan 8.310 nan 0.000 0.514 29 D N 1.551 121.478 120.400 -0.788 0.000 2.471 29 D HA 0.449 5.086 4.640 -0.005 0.000 0.245 29 D C -1.190 174.621 176.300 -0.816 0.000 1.116 29 D CA -0.098 53.587 54.000 -0.526 0.000 0.853 29 D CB 0.924 41.535 40.800 -0.314 0.000 1.123 29 D HN 0.196 nan 8.370 nan 0.000 0.540 30 F N 2.138 121.817 119.950 -0.451 0.000 2.603 30 F HA 0.402 4.924 4.527 -0.008 0.000 0.317 30 F C -1.865 173.882 175.800 -0.089 0.000 1.066 30 F CA -2.116 55.624 58.000 -0.434 0.000 0.941 30 F CB 1.370 39.912 39.000 -0.764 0.000 1.291 30 F HN 0.053 nan 8.300 nan 0.000 0.472 31 P HA 0.207 nan 4.420 nan 0.000 0.274 31 P C -0.786 176.689 177.300 0.290 0.000 1.231 31 P CA -0.305 62.919 63.100 0.208 0.000 0.790 31 P CB 0.934 32.712 31.700 0.131 0.000 0.951 32 C N 2.036 121.471 119.300 0.224 0.000 2.814 32 C HA 0.360 4.817 4.460 -0.005 0.000 0.242 32 C C 1.966 177.004 174.990 0.079 0.000 1.704 32 C CA -0.667 58.462 59.018 0.185 0.000 1.608 32 C CB -1.274 26.577 27.740 0.185 0.000 2.939 32 C HN 0.699 nan 8.230 nan 0.000 0.512 33 R N 1.363 121.902 120.500 0.065 0.000 2.070 33 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 33 R C 1.763 178.040 176.300 -0.037 0.000 1.138 33 R CA 1.907 58.018 56.100 0.018 0.000 0.936 33 R CB -0.228 30.089 30.300 0.028 0.000 0.839 33 R HN 0.464 nan 8.270 nan 0.000 0.429 34 V N 1.363 121.253 119.914 -0.040 0.000 2.332 34 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 34 V C 2.557 178.444 176.094 -0.345 0.000 1.055 34 V CA 1.938 64.162 62.300 -0.125 0.000 1.038 34 V CB -0.890 30.909 31.823 -0.040 0.000 0.651 34 V HN 0.546 nan 8.190 nan 0.000 0.450 35 A N -0.586 122.028 122.820 -0.342 0.000 2.019 35 A HA -0.219 4.098 4.320 -0.005 0.000 0.219 35 A C 2.165 179.554 177.584 -0.325 0.000 1.164 35 A CA 1.920 53.622 52.037 -0.558 0.000 0.644 35 A CB -0.383 18.559 19.000 -0.097 0.000 0.805 35 A HN 0.454 nan 8.150 nan 0.000 0.449 36 K N -0.974 119.326 120.400 -0.167 0.000 2.400 36 K HA 0.215 4.532 4.320 -0.005 0.000 0.194 36 K C -0.061 176.481 176.600 -0.096 0.000 1.033 36 K CA -0.231 56.000 56.287 -0.093 0.000 1.021 36 K CB -0.223 32.256 32.500 -0.035 0.000 0.808 36 K HN 0.300 nan 8.250 nan 0.000 0.505 37 L N 1.810 122.955 121.223 -0.131 0.000 2.615 37 L HA -0.028 4.309 4.340 -0.005 0.000 0.284 37 L C -1.535 175.286 176.870 -0.082 0.000 1.237 37 L CA -0.866 53.916 54.840 -0.097 0.000 0.905 37 L CB 0.228 42.218 42.059 -0.116 0.000 1.149 37 L HN 0.062 nan 8.230 nan 0.000 0.499 38 P HA -0.211 nan 4.420 nan 0.000 0.216 38 P C 1.141 178.423 177.300 -0.029 0.000 1.153 38 P CA 1.614 64.696 63.100 -0.031 0.000 0.858 38 P CB 0.081 31.771 31.700 -0.017 0.000 0.789 39 K N -1.398 118.985 120.400 -0.029 0.000 2.442 39 K HA -0.055 4.262 4.320 -0.005 0.000 0.198 39 K C 0.994 177.588 176.600 -0.011 0.000 1.044 39 K CA 1.227 57.506 56.287 -0.013 0.000 0.948 39 K CB -0.556 31.939 32.500 -0.008 0.000 0.762 39 K HN 0.069 nan 8.250 nan 0.000 0.472 40 N N 1.202 119.870 118.700 -0.053 0.000 2.230 40 N HA 0.006 4.743 4.740 -0.005 0.000 0.202 40 N C 0.830 176.338 175.510 -0.003 0.000 1.119 40 N CA 0.193 53.217 53.050 -0.043 0.000 0.851 40 N CB 0.604 38.926 38.487 -0.274 0.000 0.990 40 N HN 0.339 nan 8.380 nan 0.000 0.497 41 K N 1.835 122.229 120.400 -0.010 0.000 2.103 41 K HA -0.145 4.172 4.320 -0.005 0.000 0.207 41 K C 1.250 177.872 176.600 0.036 0.000 1.048 41 K CA 1.477 57.770 56.287 0.010 0.000 0.930 41 K CB 0.093 32.596 32.500 0.005 0.000 0.716 41 K HN 0.142 nan 8.250 nan 0.000 0.444 42 N N 0.508 119.236 118.700 0.046 0.000 2.571 42 N HA -0.120 4.617 4.740 -0.005 0.000 0.189 42 N C 0.580 176.142 175.510 0.086 0.000 1.154 42 N CA 0.720 53.803 53.050 0.054 0.000 0.907 42 N CB -0.025 38.493 38.487 0.052 0.000 0.977 42 N HN 0.244 nan 8.380 nan 0.000 0.449 43 R N -0.853 119.727 120.500 0.133 0.000 2.362 43 R HA 0.237 4.574 4.340 -0.005 0.000 0.227 43 R C -0.522 175.882 176.300 0.174 0.000 0.905 43 R CA -0.260 55.950 56.100 0.184 0.000 1.067 43 R CB 0.164 30.635 30.300 0.284 0.000 1.078 43 R HN 0.127 nan 8.270 nan 0.000 0.516 44 N N 1.020 119.797 118.700 0.129 0.000 2.392 44 N HA 0.125 4.862 4.740 -0.005 0.000 0.283 44 N C 0.196 175.694 175.510 -0.019 0.000 1.003 44 N CA -0.190 52.915 53.050 0.092 0.000 0.892 44 N CB 2.039 40.596 38.487 0.117 0.000 1.193 44 N HN 0.022 nan 8.380 nan 0.000 0.487 45 R N 1.959 122.395 120.500 -0.106 0.000 2.090 45 R HA 0.021 4.358 4.340 -0.005 0.000 0.228 45 R C -0.352 175.669 176.300 -0.465 0.000 1.110 45 R CA 1.371 57.259 56.100 -0.353 0.000 0.973 45 R CB 0.217 30.196 30.300 -0.534 0.000 0.869 45 R HN 0.486 nan 8.270 nan 0.000 0.440 46 Y N -1.047 119.273 120.300 0.033 0.000 2.462 46 Y HA 0.362 4.907 4.550 -0.007 0.000 0.346 46 Y C 0.655 176.576 175.900 0.036 0.000 0.976 46 Y CA -1.058 57.063 58.100 0.035 0.000 1.044 46 Y CB 1.755 40.236 38.460 0.035 0.000 1.230 46 Y HN -0.219 nan 8.280 nan 0.000 0.455 47 R N 0.345 120.963 120.500 0.196 0.000 2.189 47 R HA -0.082 4.255 4.340 -0.005 0.000 0.218 47 R C 0.095 176.458 176.300 0.104 0.000 1.074 47 R CA 1.480 57.650 56.100 0.118 0.000 0.991 47 R CB 0.028 30.381 30.300 0.089 0.000 0.883 47 R HN 0.702 nan 8.270 nan 0.000 0.457 48 D N -0.977 119.494 120.400 0.120 0.000 2.424 48 D HA 0.045 4.682 4.640 -0.005 0.000 0.220 48 D C -0.486 175.857 176.300 0.072 0.000 1.150 48 D CA -0.059 53.989 54.000 0.079 0.000 0.831 48 D CB 0.489 41.323 40.800 0.058 0.000 0.981 48 D HN -0.163 nan 8.370 nan 0.000 0.500 49 V N 0.540 120.518 119.914 0.106 0.000 2.462 49 V HA 0.477 4.593 4.120 -0.005 0.000 0.288 49 V C -0.621 175.515 176.094 0.071 0.000 1.020 49 V CA -0.584 61.760 62.300 0.073 0.000 0.857 49 V CB 1.455 33.334 31.823 0.094 0.000 1.013 49 V HN 0.119 nan 8.190 nan 0.000 0.431 50 S N 5.857 121.567 115.700 0.017 0.000 2.570 50 S HA 0.723 5.190 4.470 -0.005 0.000 0.286 50 S C -2.990 171.563 174.600 -0.079 0.000 1.099 50 S CA -1.311 56.907 58.200 0.030 0.000 0.913 50 S CB 2.797 66.032 63.200 0.058 0.000 1.085 50 S HN 0.560 nan 8.310 nan 0.000 0.480 51 P HA 0.352 nan 4.420 nan 0.000 0.280 51 P C -0.870 176.410 177.300 -0.035 0.000 1.244 51 P CA -0.427 62.615 63.100 -0.096 0.000 0.784 51 P CB 0.162 31.871 31.700 0.015 0.000 0.913 52 F N 1.557 121.526 119.950 0.032 0.000 2.545 52 F HA -0.020 4.496 4.527 -0.019 0.000 0.348 52 F C 1.982 177.772 175.800 -0.016 0.000 1.163 52 F CA 0.399 58.413 58.000 0.024 0.000 1.331 52 F CB -0.383 38.599 39.000 -0.029 0.000 1.138 52 F HN 0.343 nan 8.300 nan 0.000 0.602 53 D N 0.115 120.667 120.400 0.254 0.000 2.117 53 D HA -0.216 4.420 4.640 -0.005 0.000 0.197 53 D C 2.027 178.393 176.300 0.110 0.000 0.987 53 D CA 2.125 56.216 54.000 0.152 0.000 0.829 53 D CB -0.415 40.462 40.800 0.128 0.000 0.961 53 D HN 0.789 nan 8.370 nan 0.000 0.460 54 H N 0.204 119.314 119.070 0.067 0.000 2.457 54 H HA 0.041 4.592 4.556 -0.009 0.000 0.294 54 H C 1.492 176.854 175.328 0.057 0.000 1.064 54 H CA 1.814 57.854 56.048 -0.015 0.000 1.330 54 H CB -0.164 29.470 29.762 -0.213 0.000 1.395 54 H HN 0.024 nan 8.280 nan 0.000 0.541 55 S N 0.603 116.059 115.700 -0.406 0.000 2.559 55 S HA 0.144 4.611 4.470 -0.005 0.000 0.226 55 S C 0.768 175.366 174.600 -0.004 0.000 1.000 55 S CA -0.744 57.391 58.200 -0.107 0.000 0.948 55 S CB -0.024 63.123 63.200 -0.088 0.000 0.870 55 S HN 0.607 nan 8.310 nan 0.000 0.497 56 R N 0.918 121.419 120.500 0.003 0.000 2.734 56 R HA 0.397 4.734 4.340 -0.005 0.000 0.266 56 R C -0.669 175.641 176.300 0.015 0.000 1.044 56 R CA -0.380 55.732 56.100 0.019 0.000 1.128 56 R CB 0.094 30.435 30.300 0.068 0.000 1.010 56 R HN 0.192 nan 8.270 nan 0.000 0.461 57 I N 1.866 122.422 120.570 -0.023 0.000 2.371 57 I HA 0.126 4.292 4.170 -0.005 0.000 0.290 57 I C 0.187 176.287 176.117 -0.028 0.000 1.028 57 I CA -0.123 61.160 61.300 -0.028 0.000 1.345 57 I CB 1.285 39.243 38.000 -0.070 0.000 1.407 57 I HN 0.474 nan 8.210 nan 0.000 0.501 58 K N 7.119 127.536 120.400 0.029 0.000 2.234 58 K HA 0.478 4.795 4.320 -0.005 0.000 0.277 58 K C -0.708 175.957 176.600 0.108 0.000 1.038 58 K CA -0.578 55.745 56.287 0.060 0.000 0.888 58 K CB 1.087 33.638 32.500 0.084 0.000 1.091 58 K HN 0.466 nan 8.250 nan 0.000 0.467 59 L N 2.801 124.050 121.223 0.043 0.000 2.464 59 L HA 0.076 4.413 4.340 -0.005 0.000 0.264 59 L C 0.890 177.885 176.870 0.209 0.000 1.199 59 L CA -0.116 54.752 54.840 0.047 0.000 0.818 59 L CB 0.243 42.287 42.059 -0.026 0.000 1.102 59 L HN 0.678 nan 8.230 nan 0.000 0.473 60 H N 0.888 119.971 119.070 0.021 0.000 2.727 60 H HA 0.065 4.616 4.556 -0.009 0.000 0.312 60 H C -0.152 175.195 175.328 0.031 0.000 1.204 60 H CA -0.469 55.598 56.048 0.031 0.000 1.122 60 H CB 0.078 29.869 29.762 0.049 0.000 1.453 60 H HN 0.477 nan 8.280 nan 0.000 0.514 61 Q N 0.516 120.392 119.800 0.128 0.000 2.245 61 Q HA 0.148 4.485 4.340 -0.005 0.000 0.256 61 Q C -0.289 175.747 176.000 0.060 0.000 0.942 61 Q CA -0.722 55.130 55.803 0.081 0.000 0.896 61 Q CB 1.596 30.373 28.738 0.065 0.000 1.272 61 Q HN 0.259 nan 8.270 nan 0.000 0.442 62 E N 2.000 122.228 120.200 0.048 0.000 2.299 62 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 62 E C 0.743 177.362 176.600 0.032 0.000 0.998 62 E CA 1.054 57.474 56.400 0.035 0.000 0.851 62 E CB 0.034 29.751 29.700 0.029 0.000 0.795 62 E HN 0.868 nan 8.360 nan 0.000 0.492 63 D N 0.994 121.416 120.400 0.036 0.000 2.088 63 D HA -0.170 4.467 4.640 -0.005 0.000 0.191 63 D C 0.071 176.389 176.300 0.030 0.000 0.992 63 D CA 1.313 55.334 54.000 0.035 0.000 0.831 63 D CB 0.157 40.985 40.800 0.045 0.000 0.973 63 D HN 0.077 nan 8.370 nan 0.000 0.447 64 N N -0.736 117.979 118.700 0.025 0.000 2.812 64 N HA 0.032 4.769 4.740 -0.005 0.000 0.262 64 N C -1.316 174.195 175.510 0.001 0.000 1.241 64 N CA -0.236 52.825 53.050 0.018 0.000 0.854 64 N CB 0.997 39.493 38.487 0.016 0.000 1.506 64 N HN 0.061 nan 8.380 nan 0.000 0.576 65 D N 1.605 122.023 120.400 0.030 0.000 2.352 65 D HA -0.058 4.578 4.640 -0.005 0.000 0.232 65 D C 0.016 176.330 176.300 0.022 0.000 1.055 65 D CA 0.127 54.143 54.000 0.027 0.000 0.891 65 D CB -0.413 40.419 40.800 0.054 0.000 0.897 65 D HN 0.441 nan 8.370 nan 0.000 0.529 66 Y N 0.870 121.110 120.300 -0.100 0.000 2.335 66 Y HA 0.439 5.000 4.550 0.018 0.000 0.331 66 Y C -0.580 175.230 175.900 -0.150 0.000 1.094 66 Y CA -0.987 57.054 58.100 -0.099 0.000 1.253 66 Y CB 0.504 38.921 38.460 -0.071 0.000 1.203 66 Y HN 0.002 nan 8.280 nan 0.000 0.508 67 I N 6.709 126.655 120.570 -1.040 0.000 2.607 67 I HA 0.246 4.413 4.170 -0.005 0.000 0.290 67 I C -1.183 174.300 176.117 -1.058 0.000 1.129 67 I CA -0.828 59.945 61.300 -0.879 0.000 1.042 67 I CB 1.332 39.088 38.000 -0.406 0.000 1.242 67 I HN 0.657 nan 8.210 nan 0.000 0.421 68 N N 6.893 125.130 118.700 -0.773 0.000 2.498 68 N HA 0.434 5.171 4.740 -0.005 0.000 0.277 68 N C -1.172 174.216 175.510 -0.204 0.000 1.208 68 N CA 0.286 53.139 53.050 -0.328 0.000 1.029 68 N CB 0.246 38.695 38.487 -0.064 0.000 1.403 68 N HN 0.672 nan 8.380 nan 0.000 0.500 69 A N 1.685 124.390 122.820 -0.192 0.000 2.566 69 A HA 0.651 4.968 4.320 -0.005 0.000 0.297 69 A C -1.042 176.490 177.584 -0.086 0.000 1.059 69 A CA -0.670 51.288 52.037 -0.131 0.000 0.691 69 A CB 1.173 20.076 19.000 -0.163 0.000 1.282 69 A HN 0.361 nan 8.150 nan 0.000 0.401 70 S N 0.586 116.255 115.700 -0.052 0.000 2.526 70 S HA 0.582 5.049 4.470 -0.005 0.000 0.293 70 S C -0.967 173.643 174.600 0.018 0.000 1.092 70 S CA -0.514 57.678 58.200 -0.012 0.000 0.980 70 S CB 1.550 64.744 63.200 -0.010 0.000 1.048 70 S HN 1.044 nan 8.310 nan 0.000 0.483 71 L N 3.810 125.056 121.223 0.038 0.000 2.283 71 L HA 0.470 4.807 4.340 -0.005 0.000 0.287 71 L C -1.316 175.558 176.870 0.008 0.000 1.073 71 L CA -0.195 54.660 54.840 0.024 0.000 0.822 71 L CB -0.284 41.789 42.059 0.024 0.000 1.186 71 L HN 0.466 nan 8.230 nan 0.000 0.436 72 I N 5.791 126.337 120.570 -0.040 0.000 2.287 72 I HA 0.274 4.441 4.170 -0.005 0.000 0.290 72 I C 0.312 176.205 176.117 -0.372 0.000 1.069 72 I CA -0.165 61.014 61.300 -0.202 0.000 1.237 72 I CB 0.422 38.438 38.000 0.026 0.000 1.418 72 I HN 0.515 nan 8.210 nan 0.000 0.481 73 K N 7.110 126.975 120.400 -0.892 0.000 2.299 73 K HA 0.401 4.718 4.320 -0.005 0.000 0.268 73 K C -0.835 175.516 176.600 -0.415 0.000 1.075 73 K CA -0.633 55.346 56.287 -0.512 0.000 0.936 73 K CB 0.560 32.863 32.500 -0.328 0.000 1.228 73 K HN 0.324 nan 8.250 nan 0.000 0.454 74 M N 3.986 123.480 119.600 -0.176 0.000 2.261 74 M HA 0.080 4.556 4.480 -0.005 0.000 0.349 74 M C 0.957 177.243 176.300 -0.024 0.000 1.305 74 M CA 0.122 55.394 55.300 -0.046 0.000 1.240 74 M CB 0.495 33.125 32.600 0.050 0.000 1.394 74 M HN 0.694 nan 8.290 nan 0.000 0.438 75 E N 2.690 122.895 120.200 0.010 0.000 2.031 75 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 75 E C 1.483 178.094 176.600 0.018 0.000 0.994 75 E CA 1.679 58.091 56.400 0.019 0.000 0.800 75 E CB 0.270 30.002 29.700 0.054 0.000 0.752 75 E HN 0.764 nan 8.360 nan 0.000 0.447 76 E N -0.385 119.835 120.200 0.033 0.000 2.077 76 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 76 E C 1.827 178.437 176.600 0.017 0.000 0.989 76 E CA 0.958 57.374 56.400 0.028 0.000 0.800 76 E CB -0.112 29.610 29.700 0.038 0.000 0.746 76 E HN 0.320 nan 8.360 nan 0.000 0.452 77 A N 0.085 122.917 122.820 0.020 0.000 2.119 77 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 77 A C 1.138 178.710 177.584 -0.019 0.000 1.153 77 A CA 1.045 53.089 52.037 0.011 0.000 0.692 77 A CB -0.144 18.877 19.000 0.035 0.000 0.799 77 A HN 0.446 nan 8.150 nan 0.000 0.458 78 Q N -2.358 117.424 119.800 -0.031 0.000 2.502 78 Q HA -0.183 4.154 4.340 -0.005 0.000 0.273 78 Q C 0.046 175.984 176.000 -0.104 0.000 1.127 78 Q CA 1.149 56.918 55.803 -0.057 0.000 0.952 78 Q CB -1.173 27.538 28.738 -0.045 0.000 1.333 78 Q HN 0.755 nan 8.270 nan 0.000 0.494 79 R N -0.367 120.051 120.500 -0.136 0.000 2.628 79 R HA 0.682 5.019 4.340 -0.005 0.000 0.288 79 R C -1.303 174.783 176.300 -0.356 0.000 0.980 79 R CA -0.397 55.538 56.100 -0.277 0.000 0.891 79 R CB 1.905 31.987 30.300 -0.363 0.000 1.188 79 R HN 0.036 nan 8.270 nan 0.000 0.450 80 S N 2.114 117.554 115.700 -0.434 0.000 2.503 80 S HA 0.617 5.084 4.470 -0.005 0.000 0.301 80 S C -1.686 172.622 174.600 -0.485 0.000 1.087 80 S CA -0.409 57.582 58.200 -0.347 0.000 1.042 80 S CB 0.917 64.003 63.200 -0.191 0.000 1.043 80 S HN 0.416 nan 8.310 nan 0.000 0.489 81 Y N 0.783 121.043 120.300 -0.065 0.000 2.553 81 Y HA 0.592 5.137 4.550 -0.007 0.000 0.347 81 Y C -0.328 175.544 175.900 -0.046 0.000 1.019 81 Y CA -0.933 57.150 58.100 -0.028 0.000 1.032 81 Y CB 1.041 39.511 38.460 0.016 0.000 1.284 81 Y HN 0.430 nan 8.280 nan 0.000 0.466 82 I N 4.100 124.744 120.570 0.123 0.000 2.362 82 I HA 0.368 4.535 4.170 -0.005 0.000 0.289 82 I C -1.070 175.069 176.117 0.036 0.000 0.994 82 I CA -0.444 60.874 61.300 0.030 0.000 1.158 82 I CB 0.879 38.847 38.000 -0.053 0.000 1.315 82 I HN 0.320 nan 8.210 nan 0.000 0.451 83 L N 5.675 126.910 121.223 0.019 0.000 2.333 83 L HA 0.643 4.980 4.340 -0.005 0.000 0.280 83 L C -0.208 176.652 176.870 -0.017 0.000 1.004 83 L CA -0.355 54.489 54.840 0.007 0.000 0.820 83 L CB 1.858 43.917 42.059 -0.001 0.000 1.247 83 L HN 0.490 nan 8.230 nan 0.000 0.416 84 T N 1.252 115.808 114.554 0.002 0.000 2.896 84 T HA 0.353 4.700 4.350 -0.005 0.000 0.297 84 T C -0.627 174.077 174.700 0.006 0.000 1.108 84 T CA -0.542 61.548 62.100 -0.017 0.000 1.004 84 T CB 2.025 70.868 68.868 -0.043 0.000 1.159 84 T HN 0.716 nan 8.240 nan 0.000 0.499 85 Q N 1.302 121.084 119.800 -0.030 0.000 2.526 85 Q HA 0.546 4.882 4.340 -0.005 0.000 0.207 85 Q C 0.569 176.479 176.000 -0.150 0.000 1.078 85 Q CA -0.811 54.980 55.803 -0.020 0.000 1.041 85 Q CB -0.011 28.716 28.738 -0.018 0.000 1.228 85 Q HN 0.703 nan 8.270 nan 0.000 0.603 86 G N 1.564 110.289 108.800 -0.126 0.000 2.354 86 G HA2 0.341 4.298 3.960 -0.005 0.000 0.266 86 G HA3 0.341 4.298 3.960 -0.005 0.000 0.266 86 G C -2.352 172.354 174.900 -0.323 0.000 1.242 86 G CA -1.079 43.833 45.100 -0.314 0.000 0.923 86 G HN 0.444 nan 8.290 nan 0.000 0.476 87 P HA 0.035 nan 4.420 nan 0.000 0.267 87 P C 0.061 177.242 177.300 -0.198 0.000 1.195 87 P CA 0.052 62.927 63.100 -0.376 0.000 0.773 87 P CB 0.807 32.129 31.700 -0.630 0.000 0.837 88 L N 3.686 124.833 121.223 -0.127 0.000 2.365 88 L HA 0.374 4.711 4.340 -0.005 0.000 0.267 88 L C -1.272 175.573 176.870 -0.042 0.000 1.033 88 L CA -2.146 52.650 54.840 -0.074 0.000 0.802 88 L CB 0.865 42.890 42.059 -0.057 0.000 1.267 88 L HN 0.215 nan 8.230 nan 0.000 0.457 89 P HA -0.170 nan 4.420 nan 0.000 0.217 89 P C 0.277 177.577 177.300 0.000 0.000 1.151 89 P CA 1.583 64.685 63.100 0.003 0.000 0.849 89 P CB -0.072 31.628 31.700 0.000 0.000 0.787 90 N N -2.564 116.127 118.700 -0.014 0.000 2.268 90 N HA 0.014 4.751 4.740 -0.005 0.000 0.204 90 N C 0.579 176.006 175.510 -0.138 0.000 1.124 90 N CA 0.331 53.357 53.050 -0.039 0.000 0.838 90 N CB -0.421 38.070 38.487 0.008 0.000 0.994 90 N HN 0.086 nan 8.380 nan 0.000 0.489 91 T N -5.110 109.376 114.554 -0.113 0.000 3.043 91 T HA 0.211 4.558 4.350 -0.005 0.000 0.272 91 T C 1.441 176.041 174.700 -0.167 0.000 0.990 91 T CA -0.293 61.720 62.100 -0.145 0.000 0.897 91 T CB -0.646 68.276 68.868 0.090 0.000 1.111 91 T HN 0.243 nan 8.240 nan 0.000 0.529 92 C N 1.927 121.152 119.300 -0.125 0.000 2.413 92 C HA 0.085 4.542 4.460 -0.005 0.000 0.276 92 C C 3.090 177.927 174.990 -0.255 0.000 1.248 92 C CA 1.182 60.137 59.018 -0.105 0.000 1.742 92 C CB -1.377 26.463 27.740 0.167 0.000 2.017 92 C HN 0.772 nan 8.230 nan 0.000 0.481 93 G N -0.665 108.000 108.800 -0.225 0.000 2.418 93 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.217 93 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.217 93 G C 1.103 175.949 174.900 -0.090 0.000 1.158 93 G CA 1.012 45.990 45.100 -0.204 0.000 0.771 93 G HN 0.751 nan 8.290 nan 0.000 0.545 94 H N -1.172 117.880 119.070 -0.031 0.000 2.353 94 H HA -0.037 4.523 4.556 0.006 0.000 0.300 94 H C 2.210 177.472 175.328 -0.112 0.000 1.090 94 H CA 1.119 57.133 56.048 -0.055 0.000 1.327 94 H CB -0.179 29.545 29.762 -0.064 0.000 1.383 94 H HN 0.354 nan 8.280 nan 0.000 0.508 95 F N 0.536 120.362 119.950 -0.208 0.000 2.069 95 F HA -0.266 4.257 4.527 -0.007 0.000 0.298 95 F C 1.574 177.096 175.800 -0.463 0.000 1.113 95 F CA 1.495 59.232 58.000 -0.439 0.000 1.214 95 F CB -0.523 38.064 39.000 -0.689 0.000 0.978 95 F HN 0.122 nan 8.300 nan 0.000 0.474 96 W N 0.910 122.197 121.300 -0.021 0.000 2.402 96 W HA -0.077 4.582 4.660 -0.003 0.000 0.286 96 W C 2.584 179.068 176.519 -0.060 0.000 1.221 96 W CA 1.186 58.487 57.345 -0.073 0.000 1.257 96 W CB -0.556 28.808 29.460 -0.161 0.000 1.120 96 W HN 0.175 nan 8.180 nan 0.000 0.551 97 E N 0.802 121.067 120.200 0.108 0.000 2.077 97 E HA -0.294 4.053 4.350 -0.005 0.000 0.193 97 E C 2.117 178.731 176.600 0.024 0.000 0.989 97 E CA 1.642 58.097 56.400 0.092 0.000 0.800 97 E CB -0.373 29.369 29.700 0.069 0.000 0.746 97 E HN 0.328 nan 8.360 nan 0.000 0.452 98 M N 0.465 119.997 119.600 -0.114 0.000 2.086 98 M HA -0.162 4.315 4.480 -0.005 0.000 0.261 98 M C 2.156 178.332 176.300 -0.206 0.000 1.067 98 M CA 1.441 56.616 55.300 -0.208 0.000 1.116 98 M CB -0.047 32.365 32.600 -0.313 0.000 1.348 98 M HN 0.079 nan 8.290 nan 0.000 0.407 99 V N 0.329 120.074 119.914 -0.283 0.000 2.282 99 V HA -0.340 3.777 4.120 -0.005 0.000 0.249 99 V C 2.158 178.244 176.094 -0.013 0.000 1.057 99 V CA 2.421 64.612 62.300 -0.182 0.000 1.032 99 V CB -1.109 30.659 31.823 -0.092 0.000 0.645 99 V HN 0.778 nan 8.190 nan 0.000 0.447 100 W N 1.197 122.480 121.300 -0.029 0.000 2.353 100 W HA -0.178 4.477 4.660 -0.009 0.000 0.319 100 W C 2.432 178.906 176.519 -0.074 0.000 1.207 100 W CA 2.138 59.477 57.345 -0.011 0.000 1.291 100 W CB -0.397 29.079 29.460 0.026 0.000 1.159 100 W HN 0.372 nan 8.180 nan 0.000 0.478 101 E N -0.145 120.111 120.200 0.094 0.000 2.118 101 E HA -0.262 4.084 4.350 -0.005 0.000 0.195 101 E C 1.933 178.430 176.600 -0.171 0.000 0.992 101 E CA 1.300 57.615 56.400 -0.142 0.000 0.804 101 E CB -0.350 29.000 29.700 -0.584 0.000 0.741 101 E HN 0.243 nan 8.360 nan 0.000 0.458 102 Q N 0.198 119.905 119.800 -0.155 0.000 2.444 102 Q HA 0.040 4.377 4.340 -0.005 0.000 0.206 102 Q C 0.092 176.018 176.000 -0.123 0.000 0.948 102 Q CA 0.306 56.040 55.803 -0.115 0.000 0.946 102 Q CB 0.366 29.033 28.738 -0.118 0.000 1.027 102 Q HN 0.243 nan 8.270 nan 0.000 0.513 103 K N -0.134 120.153 120.400 -0.189 0.000 3.281 103 K HA -0.109 4.208 4.320 -0.005 0.000 0.295 103 K C -0.428 176.082 176.600 -0.150 0.000 1.233 103 K CA 0.385 56.543 56.287 -0.215 0.000 0.866 103 K CB -1.882 30.531 32.500 -0.146 0.000 1.265 103 K HN 0.052 nan 8.250 nan 0.000 0.482 104 S N 0.592 116.214 115.700 -0.130 0.000 2.558 104 S HA 0.038 4.505 4.470 -0.005 0.000 0.288 104 S C 1.234 175.769 174.600 -0.109 0.000 1.318 104 S CA -0.346 57.799 58.200 -0.091 0.000 1.056 104 S CB 1.173 64.317 63.200 -0.094 0.000 0.853 104 S HN 0.228 nan 8.310 nan 0.000 0.505 105 R N 1.210 121.629 120.500 -0.134 0.000 2.307 105 R HA 0.191 4.528 4.340 -0.005 0.000 0.200 105 R C 0.632 176.912 176.300 -0.032 0.000 0.893 105 R CA 0.209 56.178 56.100 -0.218 0.000 1.042 105 R CB 0.411 30.314 30.300 -0.661 0.000 1.059 105 R HN 0.723 nan 8.270 nan 0.000 0.530 106 G N 0.068 108.899 108.800 0.051 0.000 2.571 106 G HA2 0.518 4.475 3.960 -0.005 0.000 0.304 106 G HA3 0.518 4.475 3.960 -0.005 0.000 0.304 106 G C -1.548 173.451 174.900 0.165 0.000 1.314 106 G CA -0.277 44.930 45.100 0.178 0.000 0.975 106 G HN -0.059 nan 8.290 nan 0.000 0.485 107 V N 1.169 121.218 119.914 0.225 0.000 2.531 107 V HA 0.500 4.617 4.120 -0.005 0.000 0.301 107 V C -0.479 175.655 176.094 0.066 0.000 1.034 107 V CA -0.687 61.717 62.300 0.174 0.000 0.865 107 V CB 1.813 33.840 31.823 0.341 0.000 0.995 107 V HN 0.571 nan 8.190 nan 0.000 0.424 108 V N 6.051 125.941 119.914 -0.042 0.000 2.378 108 V HA 0.489 4.606 4.120 -0.005 0.000 0.288 108 V C -0.123 175.753 176.094 -0.363 0.000 1.016 108 V CA -0.337 61.863 62.300 -0.167 0.000 0.840 108 V CB 1.517 33.126 31.823 -0.357 0.000 0.994 108 V HN 0.913 nan 8.190 nan 0.000 0.431 109 M N 6.019 125.365 119.600 -0.423 0.000 2.149 109 M HA 0.524 5.000 4.480 -0.005 0.000 0.342 109 M C -0.590 175.544 176.300 -0.277 0.000 1.068 109 M CA -0.337 54.568 55.300 -0.659 0.000 0.991 109 M CB 1.126 33.318 32.600 -0.681 0.000 1.596 109 M HN 0.584 nan 8.290 nan 0.000 0.439 110 L N 3.944 124.957 121.223 -0.350 0.000 2.808 110 L HA 0.315 4.652 4.340 -0.005 0.000 0.246 110 L C -0.193 176.582 176.870 -0.159 0.000 1.153 110 L CA -0.327 54.368 54.840 -0.242 0.000 0.956 110 L CB -0.394 41.324 42.059 -0.568 0.000 1.270 110 L HN 0.748 nan 8.230 nan 0.000 0.528 111 N N -0.823 117.849 118.700 -0.046 0.000 2.545 111 N HA 0.587 5.324 4.740 -0.005 0.000 0.289 111 N C -0.569 175.108 175.510 0.277 0.000 1.279 111 N CA -0.973 52.111 53.050 0.057 0.000 0.824 111 N CB 1.213 39.716 38.487 0.026 0.000 1.395 111 N HN -0.111 nan 8.380 nan 0.000 0.526 112 R N -0.155 120.501 120.500 0.259 0.000 2.604 112 R HA 0.375 4.712 4.340 -0.005 0.000 0.287 112 R C 0.605 177.051 176.300 0.244 0.000 0.970 112 R CA -0.898 55.396 56.100 0.323 0.000 0.946 112 R CB 1.733 32.176 30.300 0.239 0.000 1.127 112 R HN 0.406 nan 8.270 nan 0.000 0.473 113 V N 1.940 122.008 119.914 0.256 0.000 2.380 113 V HA -0.194 3.923 4.120 -0.005 0.000 0.251 113 V C 0.968 177.139 176.094 0.128 0.000 1.063 113 V CA 1.742 64.151 62.300 0.181 0.000 1.055 113 V CB -0.155 31.756 31.823 0.146 0.000 0.657 113 V HN 0.615 nan 8.190 nan 0.000 0.455 114 M N -0.497 119.175 119.600 0.121 0.000 2.393 114 M HA 0.463 4.940 4.480 -0.005 0.000 0.316 114 M C -1.009 175.353 176.300 0.104 0.000 1.087 114 M CA -0.108 55.250 55.300 0.096 0.000 0.937 114 M CB 2.252 34.896 32.600 0.075 0.000 1.668 114 M HN 0.176 nan 8.290 nan 0.000 0.438 115 E N 2.167 122.426 120.200 0.099 0.000 2.278 115 E HA 0.289 4.636 4.350 -0.005 0.000 0.272 115 E C -0.969 175.685 176.600 0.091 0.000 0.890 115 E CA -0.761 55.699 56.400 0.100 0.000 0.770 115 E CB 1.649 31.414 29.700 0.107 0.000 1.212 115 E HN 0.426 nan 8.360 nan 0.000 0.415 116 K N 1.254 121.702 120.400 0.080 0.000 3.125 116 K HA -0.231 4.086 4.320 -0.005 0.000 0.268 116 K C 0.740 177.378 176.600 0.062 0.000 1.078 116 K CA 1.042 57.371 56.287 0.069 0.000 0.775 116 K CB -1.904 30.642 32.500 0.077 0.000 1.253 116 K HN 1.052 nan 8.250 nan 0.000 0.486 117 G N -1.439 107.396 108.800 0.058 0.000 2.343 117 G HA2 -0.414 3.543 3.960 -0.005 0.000 0.264 117 G HA3 -0.414 3.543 3.960 -0.005 0.000 0.264 117 G C 0.372 175.305 174.900 0.055 0.000 0.989 117 G CA 0.954 46.084 45.100 0.051 0.000 0.627 117 G HN 0.752 nan 8.290 nan 0.000 0.549 118 S N 0.265 116.005 115.700 0.067 0.000 2.584 118 S HA 0.621 5.088 4.470 -0.005 0.000 0.273 118 S C 0.369 175.015 174.600 0.077 0.000 1.311 118 S CA -0.748 57.496 58.200 0.073 0.000 1.034 118 S CB 0.626 63.881 63.200 0.093 0.000 0.939 118 S HN 0.390 nan 8.310 nan 0.000 0.513 119 L N 4.699 125.962 121.223 0.067 0.000 2.281 119 L HA 0.378 4.715 4.340 -0.005 0.000 0.285 119 L C 0.361 177.273 176.870 0.070 0.000 1.074 119 L CA -0.068 54.808 54.840 0.059 0.000 0.817 119 L CB 1.070 43.149 42.059 0.034 0.000 1.168 119 L HN 0.769 nan 8.230 nan 0.000 0.434 120 K N 2.654 123.106 120.400 0.086 0.000 2.380 120 K HA 0.193 4.509 4.320 -0.005 0.000 0.198 120 K C -0.013 176.631 176.600 0.072 0.000 1.070 120 K CA 0.169 56.517 56.287 0.102 0.000 1.040 120 K CB 0.391 32.969 32.500 0.129 0.000 0.903 120 K HN 0.535 nan 8.250 nan 0.000 0.549 121 C N -0.036 119.304 119.300 0.067 0.000 3.302 121 C HA 0.689 5.146 4.460 -0.005 0.000 0.347 121 C C -0.819 174.211 174.990 0.068 0.000 1.218 121 C CA -0.906 58.147 59.018 0.058 0.000 1.234 121 C CB 0.904 28.747 27.740 0.172 0.000 1.551 121 C HN 0.474 nan 8.230 nan 0.000 0.501 122 A N 2.353 125.203 122.820 0.049 0.000 2.296 122 A HA 0.581 4.898 4.320 -0.005 0.000 0.264 122 A C -0.023 177.617 177.584 0.093 0.000 1.097 122 A CA 0.034 52.102 52.037 0.052 0.000 0.811 122 A CB 0.219 19.239 19.000 0.033 0.000 1.072 122 A HN 1.008 nan 8.150 nan 0.000 0.495 123 Q N 0.665 120.444 119.800 -0.036 0.000 2.678 123 Q HA 0.263 4.600 4.340 -0.005 0.000 0.222 123 Q C -0.280 175.606 176.000 -0.190 0.000 1.281 123 Q CA 0.200 55.823 55.803 -0.300 0.000 0.994 123 Q CB -0.647 27.875 28.738 -0.360 0.000 1.452 123 Q HN 0.689 nan 8.270 nan 0.000 0.570 124 Y N 0.892 121.202 120.300 0.018 0.000 2.529 124 Y HA 0.286 4.835 4.550 -0.001 0.000 0.290 124 Y C -0.467 175.752 175.900 0.531 0.000 1.177 124 Y CA -1.090 57.159 58.100 0.248 0.000 1.305 124 Y CB -0.399 38.115 38.460 0.090 0.000 1.047 124 Y HN 0.410 nan 8.280 nan 0.000 0.522 125 W N 0.339 121.553 121.300 -0.144 0.000 2.882 125 W HA 0.753 5.409 4.660 -0.007 0.000 0.345 125 W C -3.111 173.339 176.519 -0.114 0.000 1.125 125 W CA -3.107 54.188 57.345 -0.083 0.000 1.167 125 W CB 0.892 30.171 29.460 -0.302 0.000 1.431 125 W HN -0.348 nan 8.180 nan 0.000 0.543 126 P HA 0.079 nan 4.420 nan 0.000 0.281 126 P C -0.289 176.898 177.300 -0.188 0.000 1.252 126 P CA 0.280 63.266 63.100 -0.191 0.000 0.778 126 P CB 1.959 33.611 31.700 -0.081 0.000 0.895 127 Q N 1.378 121.029 119.800 -0.249 0.000 2.389 127 Q HA 0.040 4.376 4.340 -0.005 0.000 0.204 127 Q C 0.152 176.115 176.000 -0.060 0.000 0.944 127 Q CA 0.977 56.690 55.803 -0.150 0.000 0.908 127 Q CB 0.217 28.836 28.738 -0.198 0.000 1.002 127 Q HN 0.482 nan 8.270 nan 0.000 0.493 128 K N -0.150 120.211 120.400 -0.065 0.000 2.468 128 K HA 0.092 4.409 4.320 -0.005 0.000 0.252 128 K C -0.097 176.480 176.600 -0.040 0.000 0.932 128 K CA -0.404 55.857 56.287 -0.043 0.000 0.794 128 K CB 1.622 34.092 32.500 -0.051 0.000 1.241 128 K HN -0.149 nan 8.250 nan 0.000 0.428 129 E N 1.904 122.089 120.200 -0.026 0.000 2.204 129 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 129 E C 1.014 177.592 176.600 -0.038 0.000 0.989 129 E CA 1.180 57.564 56.400 -0.028 0.000 0.824 129 E CB -0.029 29.660 29.700 -0.019 0.000 0.756 129 E HN 0.665 nan 8.360 nan 0.000 0.477 130 E N 1.544 121.720 120.200 -0.040 0.000 2.502 130 E HA -0.031 4.316 4.350 -0.005 0.000 0.194 130 E C 0.127 176.694 176.600 -0.055 0.000 1.062 130 E CA 0.252 56.626 56.400 -0.043 0.000 0.867 130 E CB -0.075 29.603 29.700 -0.037 0.000 0.888 130 E HN 0.092 nan 8.360 nan 0.000 0.510 131 K N 2.680 123.041 120.400 -0.065 0.000 2.724 131 K HA 0.067 4.384 4.320 -0.005 0.000 0.198 131 K C -0.025 176.514 176.600 -0.100 0.000 1.099 131 K CA -0.356 55.881 56.287 -0.083 0.000 1.025 131 K CB 0.690 33.140 32.500 -0.084 0.000 1.509 131 K HN 0.153 nan 8.250 nan 0.000 0.564 132 E N 1.682 121.822 120.200 -0.100 0.000 2.409 132 E HA 0.055 4.402 4.350 -0.005 0.000 0.257 132 E C -0.464 176.033 176.600 -0.171 0.000 1.150 132 E CA 0.120 56.449 56.400 -0.119 0.000 0.942 132 E CB 0.881 30.517 29.700 -0.107 0.000 0.979 132 E HN 0.197 nan 8.360 nan 0.000 0.447 133 M N 1.392 120.858 119.600 -0.223 0.000 2.436 133 M HA 0.394 4.871 4.480 -0.005 0.000 0.331 133 M C -0.855 175.117 176.300 -0.546 0.000 1.135 133 M CA -0.978 54.086 55.300 -0.394 0.000 0.987 133 M CB 1.580 33.937 32.600 -0.406 0.000 1.687 133 M HN 0.433 nan 8.290 nan 0.000 0.445 134 I N 2.410 122.600 120.570 -0.634 0.000 2.433 134 I HA 0.381 4.548 4.170 -0.005 0.000 0.292 134 I C -1.272 174.401 176.117 -0.739 0.000 1.001 134 I CA -0.023 60.969 61.300 -0.514 0.000 1.119 134 I CB 1.438 39.281 38.000 -0.262 0.000 1.289 134 I HN 0.413 nan 8.210 nan 0.000 0.438 135 F N 5.205 125.133 119.950 -0.036 0.000 2.308 135 F HA 0.381 4.906 4.527 -0.003 0.000 0.370 135 F C 1.487 177.275 175.800 -0.020 0.000 1.100 135 F CA -0.478 57.518 58.000 -0.006 0.000 1.108 135 F CB 0.728 39.754 39.000 0.043 0.000 1.293 135 F HN 0.496 nan 8.300 nan 0.000 0.478 136 E N 1.579 121.808 120.200 0.048 0.000 2.051 136 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 136 E C 1.695 178.327 176.600 0.052 0.000 0.991 136 E CA 1.710 58.123 56.400 0.022 0.000 0.799 136 E CB -0.131 29.564 29.700 -0.008 0.000 0.748 136 E HN 0.695 nan 8.360 nan 0.000 0.449 137 D N 0.608 121.053 120.400 0.075 0.000 2.221 137 D HA -0.143 4.494 4.640 -0.005 0.000 0.204 137 D C 1.587 177.941 176.300 0.089 0.000 0.982 137 D CA 1.864 55.910 54.000 0.077 0.000 0.857 137 D CB -0.599 40.245 40.800 0.074 0.000 0.934 137 D HN 0.256 nan 8.370 nan 0.000 0.475 138 T N -4.629 109.992 114.554 0.111 0.000 3.040 138 T HA 0.160 4.507 4.350 -0.005 0.000 0.266 138 T C 0.390 175.111 174.700 0.035 0.000 1.005 138 T CA -0.206 61.946 62.100 0.085 0.000 0.906 138 T CB -0.284 68.646 68.868 0.102 0.000 1.082 138 T HN -0.001 nan 8.240 nan 0.000 0.531 139 N N 0.946 119.669 118.700 0.038 0.000 2.727 139 N HA -0.100 4.637 4.740 -0.005 0.000 0.251 139 N C -1.366 174.110 175.510 -0.056 0.000 1.040 139 N CA 0.257 53.297 53.050 -0.017 0.000 0.712 139 N CB -1.401 37.059 38.487 -0.046 0.000 0.912 139 N HN 0.358 nan 8.380 nan 0.000 0.545 140 L N -0.136 121.106 121.223 0.032 0.000 2.371 140 L HA 0.577 4.914 4.340 -0.005 0.000 0.262 140 L C 0.263 177.178 176.870 0.076 0.000 1.006 140 L CA -0.533 54.325 54.840 0.030 0.000 0.818 140 L CB 1.902 44.035 42.059 0.122 0.000 1.354 140 L HN 0.142 nan 8.230 nan 0.000 0.415 141 K N 2.202 122.599 120.400 -0.004 0.000 2.397 141 K HA 0.631 4.948 4.320 -0.005 0.000 0.253 141 K C -1.849 174.713 176.600 -0.063 0.000 0.932 141 K CA -0.665 55.587 56.287 -0.059 0.000 0.795 141 K CB 2.179 34.628 32.500 -0.085 0.000 1.159 141 K HN 0.408 nan 8.250 nan 0.000 0.424 142 L N 3.050 124.214 121.223 -0.099 0.000 2.333 142 L HA 0.515 4.852 4.340 -0.005 0.000 0.280 142 L C -1.292 175.500 176.870 -0.129 0.000 1.004 142 L CA 0.144 54.883 54.840 -0.167 0.000 0.820 142 L CB 2.019 43.919 42.059 -0.265 0.000 1.247 142 L HN 0.614 nan 8.230 nan 0.000 0.416 143 T N 5.397 119.891 114.554 -0.101 0.000 2.848 143 T HA 0.428 4.775 4.350 -0.005 0.000 0.285 143 T C -0.808 173.868 174.700 -0.040 0.000 0.995 143 T CA -0.406 61.655 62.100 -0.066 0.000 0.970 143 T CB 1.421 70.258 68.868 -0.052 0.000 0.976 143 T HN 0.576 nan 8.240 nan 0.000 0.441 144 L N 4.912 126.123 121.223 -0.020 0.000 2.418 144 L HA 0.290 4.627 4.340 -0.005 0.000 0.274 144 L C 0.600 177.468 176.870 -0.002 0.000 1.135 144 L CA 0.310 55.157 54.840 0.011 0.000 0.870 144 L CB -0.181 41.901 42.059 0.038 0.000 1.154 144 L HN 0.634 nan 8.230 nan 0.000 0.462 145 I N 2.558 123.127 120.570 -0.002 0.000 2.927 145 I HA 0.158 4.325 4.170 -0.005 0.000 0.268 145 I C 0.674 176.788 176.117 -0.003 0.000 1.153 145 I CA 1.023 62.319 61.300 -0.006 0.000 1.459 145 I CB -0.557 37.439 38.000 -0.006 0.000 1.149 145 I HN 0.830 nan 8.210 nan 0.000 0.443 146 S N 0.885 116.584 115.700 -0.002 0.000 2.611 146 S HA 0.489 4.956 4.470 -0.005 0.000 0.270 146 S C -1.168 173.430 174.600 -0.002 0.000 1.131 146 S CA -0.931 57.267 58.200 -0.002 0.000 0.826 146 S CB 2.204 65.400 63.200 -0.006 0.000 1.095 146 S HN 0.287 nan 8.310 nan 0.000 0.461 147 E N 0.164 120.363 120.200 -0.001 0.000 2.356 147 E HA 0.626 4.972 4.350 -0.005 0.000 0.275 147 E C -2.096 174.492 176.600 -0.019 0.000 0.904 147 E CA -0.808 55.590 56.400 -0.003 0.000 0.757 147 E CB 1.946 31.662 29.700 0.028 0.000 1.232 147 E HN 0.467 nan 8.360 nan 0.000 0.442 148 D N 3.027 123.403 120.400 -0.039 0.000 2.454 148 D HA 0.300 4.936 4.640 -0.005 0.000 0.247 148 D C -0.984 175.246 176.300 -0.116 0.000 1.129 148 D CA -0.510 53.452 54.000 -0.062 0.000 0.877 148 D CB 0.686 41.455 40.800 -0.051 0.000 1.082 148 D HN 0.512 nan 8.370 nan 0.000 0.537 149 I N 4.074 124.578 120.570 -0.109 0.000 2.416 149 I HA 0.188 4.355 4.170 -0.005 0.000 0.288 149 I C 0.864 176.842 176.117 -0.231 0.000 1.051 149 I CA -0.376 60.834 61.300 -0.150 0.000 1.375 149 I CB 0.617 38.571 38.000 -0.077 0.000 1.407 149 I HN 0.084 nan 8.210 nan 0.000 0.516 150 K N 3.421 123.579 120.400 -0.403 0.000 2.354 150 K HA 0.386 4.703 4.320 -0.005 0.000 0.238 150 K C 0.997 177.445 176.600 -0.252 0.000 1.068 150 K CA -0.575 55.453 56.287 -0.432 0.000 0.925 150 K CB 1.008 33.019 32.500 -0.815 0.000 1.286 150 K HN 0.566 nan 8.250 nan 0.000 0.500 151 S N -0.569 115.085 115.700 -0.077 0.000 2.428 151 S HA -0.151 4.316 4.470 -0.005 0.000 0.230 151 S C 1.466 176.142 174.600 0.126 0.000 1.014 151 S CA 1.173 59.411 58.200 0.062 0.000 0.957 151 S CB -0.479 62.830 63.200 0.182 0.000 0.784 151 S HN 0.683 nan 8.310 nan 0.000 0.499 152 Y N -0.186 120.080 120.300 -0.055 0.000 2.563 152 Y HA 0.575 5.122 4.550 -0.005 0.000 0.250 152 Y C -0.007 175.839 175.900 -0.090 0.000 1.126 152 Y CA -1.930 56.128 58.100 -0.070 0.000 1.231 152 Y CB -0.329 38.074 38.460 -0.096 0.000 1.288 152 Y HN 0.384 nan 8.280 nan 0.000 0.537 153 Y N -1.733 118.220 120.300 -0.577 0.000 2.638 153 Y HA 0.850 5.397 4.550 -0.005 0.000 0.335 153 Y C -1.411 174.374 175.900 -0.191 0.000 1.155 153 Y CA -1.487 56.362 58.100 -0.418 0.000 1.046 153 Y CB 1.539 39.740 38.460 -0.430 0.000 1.303 153 Y HN -0.130 nan 8.280 nan 0.000 0.460 154 T N 2.181 116.703 114.554 -0.052 0.000 2.971 154 T HA 0.528 4.875 4.350 -0.005 0.000 0.304 154 T C -1.607 173.153 174.700 0.100 0.000 1.038 154 T CA -0.714 61.344 62.100 -0.070 0.000 1.007 154 T CB 1.714 70.588 68.868 0.009 0.000 1.055 154 T HN 0.626 nan 8.240 nan 0.000 0.451 155 V N 4.196 124.119 119.914 0.015 0.000 2.370 155 V HA 0.554 4.671 4.120 -0.005 0.000 0.283 155 V C 0.086 176.116 176.094 -0.108 0.000 1.023 155 V CA -0.775 61.469 62.300 -0.093 0.000 0.857 155 V CB 1.217 32.994 31.823 -0.077 0.000 0.985 155 V HN 0.689 nan 8.190 nan 0.000 0.443 156 R N 3.290 123.709 120.500 -0.134 0.000 2.637 156 R HA 0.541 4.878 4.340 -0.005 0.000 0.291 156 R C -0.721 175.522 176.300 -0.096 0.000 0.963 156 R CA -0.725 55.334 56.100 -0.069 0.000 0.901 156 R CB 2.472 32.753 30.300 -0.031 0.000 1.160 156 R HN 0.723 nan 8.270 nan 0.000 0.457 157 Q N 3.783 123.550 119.800 -0.055 0.000 2.340 157 Q HA 0.399 4.736 4.340 -0.005 0.000 0.259 157 Q C -1.346 174.644 176.000 -0.017 0.000 0.964 157 Q CA -0.430 55.348 55.803 -0.043 0.000 0.900 157 Q CB 0.880 29.598 28.738 -0.034 0.000 1.228 157 Q HN 0.494 nan 8.270 nan 0.000 0.449 158 L N 2.514 123.734 121.223 -0.005 0.000 2.341 158 L HA 0.585 4.922 4.340 -0.005 0.000 0.267 158 L C -0.517 176.351 176.870 -0.005 0.000 1.009 158 L CA -0.801 54.034 54.840 -0.007 0.000 0.819 158 L CB 2.171 44.224 42.059 -0.010 0.000 1.323 158 L HN 0.627 nan 8.230 nan 0.000 0.425 159 E N 2.246 122.431 120.200 -0.024 0.000 2.185 159 E HA 0.422 4.769 4.350 -0.005 0.000 0.261 159 E C -1.765 174.822 176.600 -0.022 0.000 0.879 159 E CA -0.795 55.604 56.400 -0.002 0.000 0.756 159 E CB 1.922 31.623 29.700 0.003 0.000 1.152 159 E HN 0.386 nan 8.360 nan 0.000 0.416 160 L N 4.455 125.703 121.223 0.041 0.000 2.287 160 L HA 0.429 4.766 4.340 -0.005 0.000 0.287 160 L C -0.859 176.135 176.870 0.207 0.000 1.022 160 L CA -0.149 54.739 54.840 0.080 0.000 0.814 160 L CB 1.469 43.651 42.059 0.204 0.000 1.217 160 L HN 0.603 nan 8.230 nan 0.000 0.420 161 E N 3.617 123.849 120.200 0.053 0.000 2.210 161 E HA 0.268 4.615 4.350 -0.005 0.000 0.266 161 E C -1.097 175.334 176.600 -0.281 0.000 0.883 161 E CA -0.832 55.554 56.400 -0.024 0.000 0.761 161 E CB 1.208 30.894 29.700 -0.024 0.000 1.156 161 E HN 0.601 nan 8.360 nan 0.000 0.412 162 N N 5.173 123.510 118.700 -0.605 0.000 2.401 162 N HA 0.074 4.811 4.740 -0.005 0.000 0.255 162 N C 0.704 176.018 175.510 -0.327 0.000 1.110 162 N CA 0.052 52.653 53.050 -0.748 0.000 0.949 162 N CB 0.624 38.457 38.487 -1.089 0.000 1.110 162 N HN 0.684 nan 8.380 nan 0.000 0.490 163 L N 2.165 123.257 121.223 -0.218 0.000 2.131 163 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 163 L C 1.884 178.692 176.870 -0.104 0.000 1.092 163 L CA 1.047 55.812 54.840 -0.125 0.000 0.759 163 L CB -0.518 41.485 42.059 -0.092 0.000 0.903 163 L HN 0.509 nan 8.230 nan 0.000 0.435 164 T N -1.069 113.413 114.554 -0.121 0.000 2.643 164 T HA -0.184 4.163 4.350 -0.005 0.000 0.264 164 T C 1.847 176.514 174.700 -0.055 0.000 1.045 164 T CA 2.156 64.209 62.100 -0.077 0.000 1.155 164 T CB -0.335 68.487 68.868 -0.076 0.000 0.863 164 T HN 0.545 nan 8.240 nan 0.000 0.420 165 T N -1.287 113.227 114.554 -0.066 0.000 3.065 165 T HA 0.162 4.509 4.350 -0.005 0.000 0.252 165 T C 0.987 175.689 174.700 0.002 0.000 1.099 165 T CA 0.251 62.346 62.100 -0.008 0.000 1.063 165 T CB -0.082 68.813 68.868 0.045 0.000 0.948 165 T HN 0.394 nan 8.240 nan 0.000 0.506 166 Q N 0.154 119.933 119.800 -0.034 0.000 2.374 166 Q HA -0.184 4.153 4.340 -0.005 0.000 0.218 166 Q C -0.043 175.982 176.000 0.042 0.000 0.691 166 Q CA 1.123 56.920 55.803 -0.010 0.000 1.340 166 Q CB -1.427 27.312 28.738 0.003 0.000 1.498 166 Q HN 0.919 nan 8.270 nan 0.000 0.739 167 E N 1.272 121.535 120.200 0.104 0.000 2.343 167 E HA 0.332 4.678 4.350 -0.005 0.000 0.269 167 E C -0.034 176.754 176.600 0.315 0.000 1.047 167 E CA 0.498 57.041 56.400 0.238 0.000 0.874 167 E CB 0.873 30.792 29.700 0.364 0.000 1.033 167 E HN 0.199 nan 8.360 nan 0.000 0.409 168 T N 1.745 116.456 114.554 0.261 0.000 2.912 168 T HA 0.648 4.995 4.350 -0.005 0.000 0.288 168 T C -0.261 174.570 174.700 0.219 0.000 1.030 168 T CA -0.989 61.254 62.100 0.238 0.000 1.020 168 T CB 1.510 70.448 68.868 0.117 0.000 1.056 168 T HN 0.501 nan 8.240 nan 0.000 0.480 169 R N 0.567 121.191 120.500 0.206 0.000 2.698 169 R HA 0.406 4.743 4.340 -0.005 0.000 0.275 169 R C -1.141 175.197 176.300 0.063 0.000 1.001 169 R CA -0.812 55.335 56.100 0.079 0.000 0.896 169 R CB 2.523 32.808 30.300 -0.026 0.000 1.218 169 R HN 0.895 nan 8.270 nan 0.000 0.462 170 E N 3.579 123.787 120.200 0.014 0.000 2.200 170 E HA 0.248 4.595 4.350 -0.005 0.000 0.283 170 E C -0.692 175.914 176.600 0.009 0.000 1.015 170 E CA -0.464 55.943 56.400 0.012 0.000 0.819 170 E CB 0.758 30.458 29.700 0.000 0.000 1.081 170 E HN 0.260 nan 8.360 nan 0.000 0.397 171 I N 5.814 126.412 120.570 0.047 0.000 2.436 171 I HA 0.266 4.433 4.170 -0.005 0.000 0.289 171 I C -0.258 175.900 176.117 0.068 0.000 1.010 171 I CA -0.751 60.608 61.300 0.098 0.000 1.098 171 I CB 1.154 39.300 38.000 0.244 0.000 1.266 171 I HN 0.674 nan 8.210 nan 0.000 0.434 172 L N 5.635 126.880 121.223 0.038 0.000 2.334 172 L HA 0.381 4.718 4.340 -0.005 0.000 0.277 172 L C 0.128 176.926 176.870 -0.120 0.000 1.075 172 L CA -0.443 54.323 54.840 -0.123 0.000 0.804 172 L CB 0.975 42.928 42.059 -0.177 0.000 1.174 172 L HN 0.522 nan 8.230 nan 0.000 0.438 173 H N 3.726 122.553 119.070 -0.404 0.000 2.587 173 H HA 0.349 4.902 4.556 -0.006 0.000 0.325 173 H C -1.595 173.499 175.328 -0.390 0.000 1.012 173 H CA -0.659 55.237 56.048 -0.255 0.000 1.213 173 H CB 1.114 30.746 29.762 -0.216 0.000 1.431 173 H HN 0.307 nan 8.280 nan 0.000 0.492 174 F N 4.622 124.456 119.950 -0.194 0.000 2.385 174 F HA 0.222 4.745 4.527 -0.006 0.000 0.360 174 F C 0.542 176.406 175.800 0.107 0.000 1.122 174 F CA -0.605 57.385 58.000 -0.017 0.000 1.090 174 F CB 0.705 39.608 39.000 -0.162 0.000 1.150 174 F HN 0.525 nan 8.300 nan 0.000 0.472 175 H N 3.818 123.029 119.070 0.236 0.000 2.685 175 H HA 0.215 4.769 4.556 -0.004 0.000 0.307 175 H C -1.375 174.095 175.328 0.236 0.000 1.017 175 H CA -0.895 55.233 56.048 0.134 0.000 1.237 175 H CB 0.683 30.443 29.762 -0.004 0.000 1.409 175 H HN 0.641 nan 8.280 nan 0.000 0.488 176 Y N 4.910 125.253 120.300 0.072 0.000 2.531 176 Y HA -0.014 4.533 4.550 -0.005 0.000 0.347 176 Y C 1.301 177.152 175.900 -0.081 0.000 1.024 176 Y CA 0.278 58.270 58.100 -0.179 0.000 1.306 176 Y CB 0.862 39.056 38.460 -0.444 0.000 1.149 176 Y HN 0.705 nan 8.280 nan 0.000 0.527 177 T N -1.895 112.668 114.554 0.014 0.000 3.086 177 T HA -0.000 4.347 4.350 -0.005 0.000 0.250 177 T C 0.916 175.733 174.700 0.195 0.000 1.074 177 T CA 0.651 62.741 62.100 -0.017 0.000 0.988 177 T CB -0.233 68.528 68.868 -0.178 0.000 0.988 177 T HN 0.606 nan 8.240 nan 0.000 0.530 178 T N -2.398 112.384 114.554 0.380 0.000 3.228 178 T HA 0.236 4.583 4.350 -0.005 0.000 0.278 178 T C -0.429 174.498 174.700 0.378 0.000 1.014 178 T CA -0.789 61.512 62.100 0.336 0.000 0.904 178 T CB -0.345 68.687 68.868 0.273 0.000 1.110 178 T HN 0.383 nan 8.240 nan 0.000 0.541 179 W N 5.074 126.453 121.300 0.132 0.000 2.317 179 W HA 0.433 5.092 4.660 -0.002 0.000 0.327 179 W C -2.791 173.679 176.519 -0.081 0.000 1.036 179 W CA -3.491 53.782 57.345 -0.119 0.000 1.419 179 W CB 0.789 29.991 29.460 -0.429 0.000 1.253 179 W HN 0.082 nan 8.180 nan 0.000 0.392 180 P HA -0.057 nan 4.420 nan 0.000 0.269 180 P C -0.258 177.122 177.300 0.134 0.000 1.215 180 P CA 0.170 63.376 63.100 0.177 0.000 0.780 180 P CB 0.969 32.749 31.700 0.133 0.000 0.898 181 D N 1.311 121.754 120.400 0.072 0.000 2.417 181 D HA 0.067 4.704 4.640 -0.005 0.000 0.250 181 D C 0.171 176.554 176.300 0.138 0.000 1.166 181 D CA 0.246 54.238 54.000 -0.013 0.000 0.881 181 D CB -0.533 40.307 40.800 0.067 0.000 1.164 181 D HN 0.312 nan 8.370 nan 0.000 0.467 182 F N 0.195 120.111 119.950 -0.057 0.000 3.018 182 F HA -0.192 4.331 4.527 -0.006 0.000 0.287 182 F C 0.901 176.695 175.800 -0.010 0.000 0.813 182 F CA 0.696 58.671 58.000 -0.041 0.000 1.209 182 F CB -1.378 37.601 39.000 -0.034 0.000 1.321 182 F HN 0.411 nan 8.300 nan 0.000 0.477 183 G N -0.704 108.177 108.800 0.136 0.000 3.176 183 G HA2 0.800 4.757 3.960 -0.005 0.000 0.272 183 G HA3 0.800 4.757 3.960 -0.005 0.000 0.272 183 G C -0.868 174.117 174.900 0.143 0.000 1.349 183 G CA -0.102 45.071 45.100 0.122 0.000 0.953 183 G HN 0.670 nan 8.290 nan 0.000 0.559 184 V N -2.815 117.031 119.914 -0.114 0.000 2.914 184 V HA 0.771 4.888 4.120 -0.005 0.000 0.314 184 V C -2.783 172.736 176.094 -0.958 0.000 1.084 184 V CA -2.476 59.473 62.300 -0.586 0.000 0.963 184 V CB 1.659 33.136 31.823 -0.576 0.000 1.025 184 V HN 0.545 nan 8.190 nan 0.000 0.432 185 P HA 0.088 nan 4.420 nan 0.000 0.270 185 P C 0.868 177.824 177.300 -0.573 0.000 1.221 185 P CA 0.074 62.469 63.100 -1.174 0.000 0.788 185 P CB 0.440 31.409 31.700 -1.218 0.000 0.904 186 E N 0.196 120.226 120.200 -0.284 0.000 2.204 186 E HA -0.100 4.247 4.350 -0.005 0.000 0.195 186 E C 0.287 176.827 176.600 -0.100 0.000 0.990 186 E CA 1.203 57.506 56.400 -0.161 0.000 0.821 186 E CB -0.381 29.240 29.700 -0.133 0.000 0.750 186 E HN 0.475 nan 8.360 nan 0.000 0.477 187 S N -1.341 114.324 115.700 -0.057 0.000 2.597 187 S HA 0.270 4.737 4.470 -0.005 0.000 0.274 187 S C -2.715 171.974 174.600 0.149 0.000 1.132 187 S CA -1.028 57.202 58.200 0.051 0.000 0.835 187 S CB 1.943 65.109 63.200 -0.057 0.000 1.092 187 S HN -0.286 nan 8.310 nan 0.000 0.457 188 P HA -0.044 nan 4.420 nan 0.000 0.215 188 P C 1.723 178.904 177.300 -0.199 0.000 1.153 188 P CA 2.476 65.489 63.100 -0.145 0.000 0.853 188 P CB -0.347 31.134 31.700 -0.365 0.000 0.788 189 A N 0.012 122.695 122.820 -0.228 0.000 1.865 189 A HA -0.226 4.090 4.320 -0.005 0.000 0.217 189 A C 2.369 179.866 177.584 -0.144 0.000 1.191 189 A CA 2.743 54.616 52.037 -0.274 0.000 0.623 189 A CB -1.674 17.319 19.000 -0.012 0.000 0.826 189 A HN 0.244 nan 8.150 nan 0.000 0.444 190 S N -0.657 114.974 115.700 -0.115 0.000 2.370 190 S HA -0.201 4.266 4.470 -0.005 0.000 0.226 190 S C 1.721 176.407 174.600 0.143 0.000 1.033 190 S CA 1.531 59.650 58.200 -0.136 0.000 1.011 190 S CB -0.712 62.213 63.200 -0.458 0.000 0.852 190 S HN 0.605 nan 8.310 nan 0.000 0.457 191 F N 2.617 122.595 119.950 0.048 0.000 2.069 191 F HA -0.088 4.436 4.527 -0.006 0.000 0.298 191 F C 1.908 177.793 175.800 0.143 0.000 1.113 191 F CA 1.287 59.376 58.000 0.149 0.000 1.214 191 F CB -0.473 38.592 39.000 0.110 0.000 0.978 191 F HN 0.075 nan 8.300 nan 0.000 0.474 192 L N 0.087 121.240 121.223 -0.116 0.000 2.093 192 L HA -0.230 4.107 4.340 -0.005 0.000 0.208 192 L C 2.279 179.067 176.870 -0.136 0.000 1.085 192 L CA 1.622 56.238 54.840 -0.372 0.000 0.755 192 L CB -1.037 40.298 42.059 -1.207 0.000 0.904 192 L HN 0.264 nan 8.230 nan 0.000 0.435 193 N N 0.567 119.259 118.700 -0.014 0.000 2.036 193 N HA -0.294 4.443 4.740 -0.005 0.000 0.195 193 N C 1.802 177.346 175.510 0.057 0.000 1.037 193 N CA 1.688 54.838 53.050 0.167 0.000 0.855 193 N CB -0.319 38.315 38.487 0.244 0.000 1.033 193 N HN 0.240 nan 8.380 nan 0.000 0.423 194 F N 0.783 120.616 119.950 -0.195 0.000 2.102 194 F HA -0.066 4.458 4.527 -0.006 0.000 0.298 194 F C 2.187 177.827 175.800 -0.266 0.000 1.105 194 F CA 1.182 58.942 58.000 -0.401 0.000 1.239 194 F CB -0.521 38.303 39.000 -0.294 0.000 0.991 194 F HN 0.144 nan 8.300 nan 0.000 0.474 195 L N -0.852 120.281 121.223 -0.149 0.000 2.012 195 L HA -0.264 4.073 4.340 -0.005 0.000 0.210 195 L C 2.449 179.153 176.870 -0.277 0.000 1.073 195 L CA 1.754 56.440 54.840 -0.257 0.000 0.748 195 L CB -0.638 41.204 42.059 -0.361 0.000 0.891 195 L HN 0.169 nan 8.230 nan 0.000 0.431 196 F N 0.292 120.088 119.950 -0.257 0.000 2.269 196 F HA -0.262 4.263 4.527 -0.005 0.000 0.301 196 F C 2.518 178.188 175.800 -0.217 0.000 1.082 196 F CA 1.341 59.223 58.000 -0.195 0.000 1.360 196 F CB -0.105 38.829 39.000 -0.109 0.000 1.041 196 F HN 0.081 nan 8.300 nan 0.000 0.512 197 K N 0.674 120.972 120.400 -0.170 0.000 2.057 197 K HA -0.101 4.216 4.320 -0.005 0.000 0.206 197 K C 1.806 178.157 176.600 -0.414 0.000 1.050 197 K CA 1.475 57.634 56.287 -0.214 0.000 0.935 197 K CB -0.719 31.619 32.500 -0.272 0.000 0.715 197 K HN 0.089 nan 8.250 nan 0.000 0.439 198 V N 1.315 120.785 119.914 -0.741 0.000 2.295 198 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 198 V C 2.389 178.174 176.094 -0.516 0.000 1.049 198 V CA 2.204 63.916 62.300 -0.981 0.000 1.024 198 V CB -0.518 30.779 31.823 -0.876 0.000 0.648 198 V HN 0.315 nan 8.190 nan 0.000 0.447 199 R N 0.049 120.303 120.500 -0.411 0.000 2.096 199 R HA -0.149 4.188 4.340 -0.005 0.000 0.235 199 R C 2.192 178.368 176.300 -0.206 0.000 1.127 199 R CA 1.592 57.496 56.100 -0.328 0.000 0.968 199 R CB -0.304 29.690 30.300 -0.509 0.000 0.861 199 R HN 0.634 nan 8.270 nan 0.000 0.440 200 E N 0.417 120.518 120.200 -0.166 0.000 2.347 200 E HA -0.090 4.257 4.350 -0.005 0.000 0.196 200 E C 1.756 178.349 176.600 -0.012 0.000 1.008 200 E CA 1.107 57.472 56.400 -0.057 0.000 0.852 200 E CB 0.117 29.812 29.700 -0.008 0.000 0.783 200 E HN 0.344 nan 8.360 nan 0.000 0.505 201 S N -0.588 115.102 115.700 -0.016 0.000 2.481 201 S HA 0.057 4.524 4.470 -0.005 0.000 0.231 201 S C 1.767 176.418 174.600 0.085 0.000 0.996 201 S CA 0.621 58.873 58.200 0.088 0.000 0.942 201 S CB 0.202 63.559 63.200 0.261 0.000 0.768 201 S HN 0.393 nan 8.310 nan 0.000 0.520 202 G N 0.597 109.423 108.800 0.043 0.000 2.284 202 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.230 202 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.230 202 G C 1.192 176.180 174.900 0.148 0.000 1.021 202 G CA 0.471 45.622 45.100 0.084 0.000 0.619 202 G HN 0.533 nan 8.290 nan 0.000 0.510 203 S N 0.538 116.316 115.700 0.130 0.000 2.393 203 S HA -0.194 4.272 4.470 -0.005 0.000 0.234 203 S C 2.130 176.804 174.600 0.123 0.000 1.064 203 S CA 1.866 60.142 58.200 0.127 0.000 1.088 203 S CB -0.348 62.912 63.200 0.099 0.000 0.939 203 S HN 0.569 nan 8.310 nan 0.000 0.448 204 L N 1.318 122.553 121.223 0.021 0.000 2.610 204 L HA 0.118 4.455 4.340 -0.005 0.000 0.232 204 L C 1.166 178.008 176.870 -0.045 0.000 1.149 204 L CA -0.240 54.581 54.840 -0.031 0.000 0.872 204 L CB -0.500 41.507 42.059 -0.086 0.000 0.992 204 L HN 0.158 nan 8.230 nan 0.000 0.447 205 S N 1.014 116.707 115.700 -0.013 0.000 2.568 205 S HA 0.097 4.564 4.470 -0.005 0.000 0.282 205 S C -1.135 173.383 174.600 -0.137 0.000 1.338 205 S CA -1.107 57.033 58.200 -0.100 0.000 1.045 205 S CB 0.792 63.879 63.200 -0.187 0.000 0.873 205 S HN 0.027 nan 8.310 nan 0.000 0.516 206 P HA -0.040 nan 4.420 nan 0.000 0.230 206 P C 0.850 178.059 177.300 -0.152 0.000 1.158 206 P CA 0.599 63.621 63.100 -0.129 0.000 0.769 206 P CB -0.134 31.502 31.700 -0.107 0.000 0.807 207 E N -0.278 119.773 120.200 -0.248 0.000 2.502 207 E HA -0.098 4.249 4.350 -0.005 0.000 0.194 207 E C -0.212 176.234 176.600 -0.257 0.000 1.062 207 E CA 0.230 56.476 56.400 -0.257 0.000 0.867 207 E CB -0.559 28.970 29.700 -0.285 0.000 0.888 207 E HN 0.407 nan 8.360 nan 0.000 0.510 208 H N -0.746 118.286 119.070 -0.064 0.000 2.754 208 H HA 0.558 5.111 4.556 -0.006 0.000 0.352 208 H C 0.470 175.749 175.328 -0.081 0.000 1.213 208 H CA -0.791 55.215 56.048 -0.071 0.000 1.244 208 H CB 1.522 31.248 29.762 -0.060 0.000 1.843 208 H HN 0.126 nan 8.280 nan 0.000 0.587 209 G N 0.432 109.273 108.800 0.068 0.000 2.653 209 G HA2 0.193 4.150 3.960 -0.005 0.000 0.265 209 G HA3 0.193 4.150 3.960 -0.005 0.000 0.265 209 G C -2.296 172.591 174.900 -0.022 0.000 1.237 209 G CA -1.120 43.970 45.100 -0.016 0.000 0.946 209 G HN 0.396 nan 8.290 nan 0.000 0.522 210 P HA 0.092 nan 4.420 nan 0.000 0.268 210 P C 0.258 177.533 177.300 -0.042 0.000 1.205 210 P CA -0.148 62.908 63.100 -0.074 0.000 0.771 210 P CB 1.281 32.935 31.700 -0.076 0.000 0.858 211 V N 4.241 124.143 119.914 -0.021 0.000 2.924 211 V HA 0.054 4.171 4.120 -0.005 0.000 0.305 211 V C -0.164 175.961 176.094 0.051 0.000 1.073 211 V CA -0.113 62.208 62.300 0.036 0.000 1.098 211 V CB 1.039 32.918 31.823 0.093 0.000 1.000 211 V HN 0.229 nan 8.190 nan 0.000 0.484 212 V N 6.884 126.810 119.914 0.020 0.000 2.383 212 V HA 0.419 4.536 4.120 -0.005 0.000 0.275 212 V C -0.026 176.087 176.094 0.032 0.000 1.036 212 V CA -0.273 62.022 62.300 -0.008 0.000 0.889 212 V CB 1.353 33.105 31.823 -0.118 0.000 0.985 212 V HN 0.706 nan 8.190 nan 0.000 0.459 213 V N 5.460 125.392 119.914 0.031 0.000 2.555 213 V HA 0.704 4.821 4.120 -0.005 0.000 0.302 213 V C -0.532 175.565 176.094 0.004 0.000 1.038 213 V CA -0.545 61.724 62.300 -0.052 0.000 0.887 213 V CB 1.832 33.623 31.823 -0.053 0.000 0.991 213 V HN 1.190 nan 8.190 nan 0.000 0.434 214 H N 2.058 121.055 119.070 -0.121 0.000 3.042 214 H HA 0.835 5.389 4.556 -0.004 0.000 0.346 214 H C -0.449 174.785 175.328 -0.157 0.000 1.294 214 H CA -0.347 55.634 56.048 -0.111 0.000 1.141 214 H CB 1.312 31.036 29.762 -0.063 0.000 1.872 214 H HN 0.817 nan 8.280 nan 0.000 0.541 215 C N -0.256 119.056 119.300 0.020 0.000 3.922 215 C HA 0.657 5.114 4.460 -0.005 0.000 0.322 215 C C 1.861 176.926 174.990 0.126 0.000 4.831 215 C CA 0.159 59.127 59.018 -0.084 0.000 1.558 215 C CB 0.936 28.496 27.740 -0.299 0.000 5.557 215 C HN 0.863 nan 8.230 nan 0.000 0.519 216 S N 0.326 116.052 115.700 0.043 0.000 2.348 216 S HA 0.128 4.595 4.470 -0.005 0.000 0.219 216 S C 1.821 176.550 174.600 0.214 0.000 1.033 216 S CA 1.705 59.989 58.200 0.140 0.000 0.974 216 S CB -0.674 62.627 63.200 0.169 0.000 0.868 216 S HN 1.144 nan 8.310 nan 0.000 0.459 217 A N -0.557 122.351 122.820 0.148 0.000 2.095 217 A HA 0.530 4.847 4.320 -0.005 0.000 0.212 217 A C 1.637 179.246 177.584 0.042 0.000 1.162 217 A CA 0.945 53.080 52.037 0.163 0.000 0.753 217 A CB -0.678 18.308 19.000 -0.024 0.000 0.840 217 A HN 1.400 nan 8.150 nan 0.000 0.468 218 G N -0.386 108.400 108.800 -0.023 0.000 2.132 218 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.234 218 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.234 218 G C 0.703 175.560 174.900 -0.071 0.000 0.989 218 G CA 0.719 45.798 45.100 -0.035 0.000 0.676 218 G HN 1.289 nan 8.290 nan 0.000 0.522 219 I N -4.265 116.238 120.570 -0.111 0.000 4.398 219 I HA 0.470 4.637 4.170 -0.005 0.000 0.310 219 I C 1.878 177.916 176.117 -0.131 0.000 1.232 219 I CA 1.001 62.242 61.300 -0.099 0.000 1.312 219 I CB -0.347 37.613 38.000 -0.068 0.000 1.347 219 I HN 0.053 nan 8.210 nan 0.000 0.454 220 G N 1.750 110.414 108.800 -0.226 0.000 2.607 220 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.215 220 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.215 220 G C 1.634 176.360 174.900 -0.291 0.000 1.275 220 G CA 0.580 45.531 45.100 -0.249 0.000 0.842 220 G HN 0.203 nan 8.290 nan 0.000 0.555 221 R N 0.325 120.514 120.500 -0.519 0.000 2.080 221 R HA -0.062 4.275 4.340 -0.005 0.000 0.236 221 R C 3.053 178.994 176.300 -0.600 0.000 1.137 221 R CA 1.722 57.276 56.100 -0.911 0.000 0.943 221 R CB -0.537 28.907 30.300 -1.427 0.000 0.846 221 R HN 0.306 nan 8.270 nan 0.000 0.431 222 S N -0.128 115.331 115.700 -0.401 0.000 2.368 222 S HA -0.117 4.349 4.470 -0.005 0.000 0.225 222 S C 2.015 176.573 174.600 -0.070 0.000 1.030 222 S CA 1.315 59.390 58.200 -0.209 0.000 0.999 222 S CB -0.483 62.619 63.200 -0.163 0.000 0.844 222 S HN 0.643 nan 8.310 nan 0.000 0.459 223 G N 1.411 110.165 108.800 -0.077 0.000 2.418 223 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.217 223 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.217 223 G C 1.469 176.383 174.900 0.024 0.000 1.158 223 G CA 1.540 46.628 45.100 -0.020 0.000 0.771 223 G HN 0.491 nan 8.290 nan 0.000 0.545 224 T N 0.893 115.476 114.554 0.048 0.000 2.635 224 T HA -0.199 4.148 4.350 -0.005 0.000 0.267 224 T C 1.948 176.772 174.700 0.206 0.000 1.040 224 T CA 1.367 63.546 62.100 0.131 0.000 1.156 224 T CB -0.412 68.608 68.868 0.255 0.000 0.863 224 T HN 0.248 nan 8.240 nan 0.000 0.430 225 F N 1.379 121.455 119.950 0.211 0.000 2.091 225 F HA -0.216 4.307 4.527 -0.006 0.000 0.299 225 F C 2.478 178.365 175.800 0.145 0.000 1.103 225 F CA 1.035 59.277 58.000 0.403 0.000 1.228 225 F CB -0.659 38.533 39.000 0.319 0.000 0.984 225 F HN 0.194 nan 8.300 nan 0.000 0.477 226 C N -0.027 119.313 119.300 0.066 0.000 2.446 226 C HA -0.123 4.333 4.460 -0.005 0.000 0.277 226 C C 2.628 177.476 174.990 -0.238 0.000 1.275 226 C CA 0.763 59.569 59.018 -0.353 0.000 1.727 226 C CB -1.478 25.897 27.740 -0.607 0.000 2.010 226 C HN 0.644 nan 8.230 nan 0.000 0.486 227 L N 2.030 123.193 121.223 -0.099 0.000 2.042 227 L HA -0.085 4.252 4.340 -0.005 0.000 0.210 227 L C 2.561 179.395 176.870 -0.060 0.000 1.076 227 L CA 2.426 57.236 54.840 -0.050 0.000 0.749 227 L CB -0.901 41.153 42.059 -0.008 0.000 0.893 227 L HN 0.278 nan 8.230 nan 0.000 0.432 228 A N -0.990 121.792 122.820 -0.065 0.000 1.898 228 A HA -0.243 4.074 4.320 -0.005 0.000 0.216 228 A C 2.079 179.649 177.584 -0.023 0.000 1.181 228 A CA 1.675 53.680 52.037 -0.053 0.000 0.620 228 A CB -0.980 17.983 19.000 -0.061 0.000 0.819 228 A HN 0.568 nan 8.150 nan 0.000 0.442 229 D N -0.893 119.453 120.400 -0.090 0.000 2.104 229 D HA -0.126 4.511 4.640 -0.005 0.000 0.194 229 D C 1.929 178.240 176.300 0.017 0.000 0.994 229 D CA 2.079 56.020 54.000 -0.098 0.000 0.830 229 D CB -0.202 40.472 40.800 -0.210 0.000 0.959 229 D HN 0.332 nan 8.370 nan 0.000 0.452 230 T N -0.998 113.587 114.554 0.051 0.000 2.788 230 T HA -0.142 4.204 4.350 -0.005 0.000 0.268 230 T C 2.170 176.896 174.700 0.043 0.000 1.044 230 T CA 1.182 63.339 62.100 0.095 0.000 1.139 230 T CB -0.541 68.391 68.868 0.107 0.000 0.867 230 T HN 0.303 nan 8.240 nan 0.000 0.454 231 C N 0.992 120.298 119.300 0.010 0.000 2.440 231 C HA 0.056 4.513 4.460 -0.005 0.000 0.278 231 C C 2.550 177.550 174.990 0.018 0.000 1.295 231 C CA 0.099 59.115 59.018 -0.003 0.000 1.738 231 C CB -1.239 26.472 27.740 -0.049 0.000 1.987 231 C HN 0.388 nan 8.230 nan 0.000 0.492 232 L N 0.002 121.246 121.223 0.035 0.000 2.093 232 L HA -0.052 4.285 4.340 -0.005 0.000 0.208 232 L C 2.314 179.229 176.870 0.075 0.000 1.085 232 L CA 1.512 56.399 54.840 0.078 0.000 0.755 232 L CB -1.458 40.674 42.059 0.121 0.000 0.904 232 L HN 0.224 nan 8.230 nan 0.000 0.435 233 L N -1.036 120.216 121.223 0.048 0.000 2.056 233 L HA -0.154 4.183 4.340 -0.005 0.000 0.207 233 L C 2.423 179.314 176.870 0.036 0.000 1.078 233 L CA 1.517 56.378 54.840 0.036 0.000 0.749 233 L CB -0.627 41.446 42.059 0.022 0.000 0.901 233 L HN 0.146 nan 8.230 nan 0.000 0.433 234 L N -1.745 119.499 121.223 0.035 0.000 2.012 234 L HA -0.274 4.063 4.340 -0.005 0.000 0.210 234 L C 2.536 179.425 176.870 0.032 0.000 1.073 234 L CA 1.502 56.360 54.840 0.031 0.000 0.748 234 L CB -0.514 41.562 42.059 0.029 0.000 0.891 234 L HN 0.265 nan 8.230 nan 0.000 0.431 235 M N -0.713 118.909 119.600 0.037 0.000 2.213 235 M HA -0.224 4.253 4.480 -0.005 0.000 0.263 235 M C 1.629 177.956 176.300 0.044 0.000 1.062 235 M CA 1.591 56.915 55.300 0.040 0.000 1.105 235 M CB -0.513 32.115 32.600 0.048 0.000 1.385 235 M HN 0.195 nan 8.290 nan 0.000 0.417 236 D N 0.637 121.069 120.400 0.054 0.000 2.347 236 D HA -0.092 4.545 4.640 -0.005 0.000 0.213 236 D C 1.698 178.017 176.300 0.030 0.000 0.985 236 D CA 0.795 54.825 54.000 0.050 0.000 0.879 236 D CB 0.214 41.057 40.800 0.072 0.000 0.919 236 D HN 0.376 nan 8.370 nan 0.000 0.526 237 K N -1.097 119.318 120.400 0.026 0.000 2.373 237 K HA 0.149 4.466 4.320 -0.005 0.000 0.200 237 K C 1.449 178.058 176.600 0.015 0.000 1.054 237 K CA -0.386 55.911 56.287 0.017 0.000 1.065 237 K CB 0.434 32.942 32.500 0.013 0.000 0.886 237 K HN -0.207 nan 8.250 nan 0.000 0.546 238 R N 1.602 122.113 120.500 0.019 0.000 2.062 238 R HA 0.081 4.418 4.340 -0.005 0.000 0.226 238 R C 0.086 176.394 176.300 0.014 0.000 1.125 238 R CA 0.953 57.063 56.100 0.017 0.000 0.966 238 R CB -0.293 30.020 30.300 0.020 0.000 0.861 238 R HN 0.145 nan 8.270 nan 0.000 0.433 239 K N 0.219 120.627 120.400 0.013 0.000 3.230 239 K HA -0.172 4.145 4.320 -0.005 0.000 0.285 239 K C -0.941 175.665 176.600 0.010 0.000 1.196 239 K CA 1.156 57.449 56.287 0.009 0.000 0.838 239 K CB -1.588 30.916 32.500 0.005 0.000 1.262 239 K HN 0.341 nan 8.250 nan 0.000 0.492 240 D N -2.480 117.928 120.400 0.013 0.000 3.937 240 D HA 0.180 4.817 4.640 -0.005 0.000 0.250 240 D C -2.282 174.030 176.300 0.020 0.000 1.434 240 D CA -0.938 53.072 54.000 0.016 0.000 0.834 240 D CB 0.617 41.427 40.800 0.017 0.000 1.395 240 D HN -0.129 nan 8.370 nan 0.000 0.778 241 P HA -0.141 nan 4.420 nan 0.000 0.217 241 P C 1.463 178.779 177.300 0.026 0.000 1.148 241 P CA 1.267 64.381 63.100 0.024 0.000 0.828 241 P CB 0.164 31.879 31.700 0.026 0.000 0.783 242 S N -1.092 114.625 115.700 0.028 0.000 2.507 242 S HA -0.087 4.380 4.470 -0.005 0.000 0.235 242 S C 1.734 176.357 174.600 0.038 0.000 0.988 242 S CA 1.127 59.348 58.200 0.035 0.000 0.944 242 S CB -1.364 61.857 63.200 0.036 0.000 0.762 242 S HN 0.237 nan 8.310 nan 0.000 0.526 243 S N 0.448 116.167 115.700 0.032 0.000 2.593 243 S HA 0.257 4.724 4.470 -0.005 0.000 0.217 243 S C 0.379 174.998 174.600 0.032 0.000 0.966 243 S CA -0.460 57.760 58.200 0.034 0.000 0.914 243 S CB -0.489 62.728 63.200 0.028 0.000 0.776 243 S HN 0.274 nan 8.310 nan 0.000 0.523 244 V N 3.318 123.248 119.914 0.027 0.000 2.521 244 V HA 0.187 4.304 4.120 -0.005 0.000 0.286 244 V C 0.094 176.198 176.094 0.017 0.000 1.034 244 V CA -0.121 62.190 62.300 0.018 0.000 1.045 244 V CB 0.819 32.646 31.823 0.007 0.000 0.974 244 V HN 0.396 nan 8.190 nan 0.000 0.480 245 D N 5.059 125.474 120.400 0.025 0.000 2.473 245 D HA 0.277 4.914 4.640 -0.005 0.000 0.226 245 D C 1.089 177.398 176.300 0.016 0.000 1.089 245 D CA -0.316 53.708 54.000 0.039 0.000 0.883 245 D CB 0.917 41.751 40.800 0.058 0.000 1.029 245 D HN 0.436 nan 8.370 nan 0.000 0.517 246 I N 2.845 123.380 120.570 -0.059 0.000 2.185 246 I HA -0.358 3.809 4.170 -0.005 0.000 0.246 246 I C 2.179 178.310 176.117 0.023 0.000 1.088 246 I CA 1.204 62.426 61.300 -0.130 0.000 1.347 246 I CB -0.025 37.646 38.000 -0.549 0.000 1.041 246 I HN 0.323 nan 8.210 nan 0.000 0.415 247 K N 0.632 121.106 120.400 0.124 0.000 2.057 247 K HA -0.210 4.107 4.320 -0.005 0.000 0.207 247 K C 2.214 178.886 176.600 0.120 0.000 1.049 247 K CA 1.210 57.599 56.287 0.170 0.000 0.931 247 K CB -0.196 32.421 32.500 0.195 0.000 0.714 247 K HN 0.257 nan 8.250 nan 0.000 0.440 248 K N 1.349 121.806 120.400 0.095 0.000 2.057 248 K HA -0.116 4.201 4.320 -0.005 0.000 0.206 248 K C 1.975 178.629 176.600 0.090 0.000 1.050 248 K CA 1.183 57.521 56.287 0.085 0.000 0.935 248 K CB 0.026 32.568 32.500 0.071 0.000 0.715 248 K HN -0.063 nan 8.250 nan 0.000 0.439 249 V N 1.974 121.933 119.914 0.075 0.000 2.332 249 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 249 V C 2.406 178.563 176.094 0.105 0.000 1.055 249 V CA 1.467 63.816 62.300 0.081 0.000 1.038 249 V CB -0.536 31.316 31.823 0.047 0.000 0.651 249 V HN 0.340 nan 8.190 nan 0.000 0.450 250 L N -0.367 120.918 121.223 0.104 0.000 2.046 250 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 250 L C 2.156 179.116 176.870 0.150 0.000 1.077 250 L CA 1.818 56.736 54.840 0.129 0.000 0.747 250 L CB -0.586 41.563 42.059 0.151 0.000 0.896 250 L HN 0.213 nan 8.230 nan 0.000 0.432 251 L N -0.812 120.493 121.223 0.137 0.000 2.093 251 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 251 L C 2.515 179.481 176.870 0.160 0.000 1.085 251 L CA 1.157 56.075 54.840 0.130 0.000 0.755 251 L CB -0.494 41.622 42.059 0.095 0.000 0.904 251 L HN 0.302 nan 8.230 nan 0.000 0.435 252 E N 0.857 121.163 120.200 0.175 0.000 2.077 252 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 252 E C 2.164 178.994 176.600 0.385 0.000 0.989 252 E CA 1.693 58.239 56.400 0.243 0.000 0.800 252 E CB -0.163 29.672 29.700 0.225 0.000 0.746 252 E HN 0.410 nan 8.360 nan 0.000 0.452 253 M N -0.665 119.133 119.600 0.329 0.000 2.296 253 M HA 0.010 4.487 4.480 -0.005 0.000 0.265 253 M C 2.106 178.658 176.300 0.421 0.000 1.064 253 M CA 1.192 56.727 55.300 0.392 0.000 1.109 253 M CB -0.218 32.506 32.600 0.208 0.000 1.396 253 M HN -0.078 nan 8.290 nan 0.000 0.430 254 R N 0.919 121.603 120.500 0.307 0.000 2.339 254 R HA -0.013 4.324 4.340 -0.005 0.000 0.199 254 R C 1.563 178.097 176.300 0.390 0.000 1.018 254 R CA 0.646 56.924 56.100 0.296 0.000 1.036 254 R CB -0.074 30.349 30.300 0.205 0.000 0.899 254 R HN 0.403 nan 8.270 nan 0.000 0.473 255 K N -1.037 119.572 120.400 0.348 0.000 2.361 255 K HA 0.027 4.344 4.320 -0.005 0.000 0.196 255 K C 0.618 177.361 176.600 0.238 0.000 1.039 255 K CA 0.714 57.151 56.287 0.250 0.000 1.001 255 K CB 0.363 32.829 32.500 -0.056 0.000 0.795 255 K HN 0.087 nan 8.250 nan 0.000 0.495 256 F N -0.029 120.234 119.950 0.522 0.000 2.694 256 F HA 0.248 4.770 4.527 -0.007 0.000 0.292 256 F C 0.532 176.501 175.800 0.281 0.000 1.121 256 F CA -0.249 57.990 58.000 0.398 0.000 1.352 256 F CB 0.762 39.897 39.000 0.225 0.000 1.107 256 F HN -0.256 nan 8.300 nan 0.000 0.597 257 R N 1.030 121.751 120.500 0.368 0.000 2.536 257 R HA 0.283 4.620 4.340 -0.005 0.000 0.269 257 R C -0.693 175.559 176.300 -0.080 0.000 1.113 257 R CA -0.601 55.443 56.100 -0.092 0.000 0.948 257 R CB 1.338 31.622 30.300 -0.027 0.000 1.237 257 R HN 0.039 nan 8.270 nan 0.000 0.441 258 M N 3.477 122.830 119.600 -0.412 0.000 2.245 258 M HA 0.255 4.732 4.480 -0.005 0.000 0.330 258 M C 0.730 177.020 176.300 -0.016 0.000 1.098 258 M CA 2.157 57.398 55.300 -0.099 0.000 1.172 258 M CB 0.695 33.187 32.600 -0.179 0.000 1.467 258 M HN 0.904 nan 8.290 nan 0.000 0.454 259 G N 3.253 112.087 108.800 0.056 0.000 2.175 259 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.265 259 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.265 259 G C 0.096 175.045 174.900 0.080 0.000 0.979 259 G CA 0.482 45.623 45.100 0.067 0.000 0.663 259 G HN 0.771 nan 8.290 nan 0.000 0.533 260 L N 0.420 121.691 121.223 0.081 0.000 2.667 260 L HA 0.225 4.562 4.340 -0.005 0.000 0.278 260 L C 1.332 178.277 176.870 0.126 0.000 1.217 260 L CA 0.575 55.461 54.840 0.076 0.000 0.935 260 L CB -0.132 41.980 42.059 0.090 0.000 1.193 260 L HN 0.376 nan 8.230 nan 0.000 0.493 261 I N 2.928 123.546 120.570 0.081 0.000 7.870 261 I HA -0.220 3.947 4.170 -0.005 0.000 0.126 261 I C 0.584 176.792 176.117 0.151 0.000 1.847 261 I CA 0.083 61.439 61.300 0.094 0.000 2.037 261 I CB -0.186 37.907 38.000 0.156 0.000 3.728 261 I HN 0.796 nan 8.210 nan 0.000 0.169 262 Q N 2.884 122.707 119.800 0.039 0.000 2.384 262 Q HA 0.146 4.483 4.340 -0.005 0.000 0.207 262 Q C 0.830 176.880 176.000 0.083 0.000 0.904 262 Q CA 1.332 57.212 55.803 0.128 0.000 0.933 262 Q CB 0.886 29.654 28.738 0.050 0.000 1.077 262 Q HN 0.867 nan 8.270 nan 0.000 0.522 263 T N -5.413 108.997 114.554 -0.239 0.000 2.865 263 T HA 0.676 5.023 4.350 -0.005 0.000 0.294 263 T C 0.759 174.966 174.700 -0.821 0.000 1.119 263 T CA -0.221 61.682 62.100 -0.329 0.000 1.007 263 T CB 1.523 70.353 68.868 -0.065 0.000 1.225 263 T HN -0.122 nan 8.240 nan 0.000 0.515 264 A N 0.304 122.800 122.820 -0.540 0.000 1.929 264 A HA 0.037 4.354 4.320 -0.005 0.000 0.216 264 A C 1.885 179.337 177.584 -0.221 0.000 1.176 264 A CA 1.855 53.693 52.037 -0.332 0.000 0.628 264 A CB -1.198 17.841 19.000 0.065 0.000 0.816 264 A HN 0.928 nan 8.150 nan 0.000 0.444 265 D N -0.557 119.733 120.400 -0.182 0.000 2.144 265 D HA -0.151 4.486 4.640 -0.005 0.000 0.199 265 D C 2.118 178.332 176.300 -0.144 0.000 0.984 265 D CA 1.353 55.250 54.000 -0.172 0.000 0.834 265 D CB -0.147 40.591 40.800 -0.103 0.000 0.955 265 D HN 0.576 nan 8.370 nan 0.000 0.465 266 Q N -0.788 118.935 119.800 -0.128 0.000 2.167 266 Q HA -0.083 4.253 4.340 -0.005 0.000 0.202 266 Q C 2.010 178.001 176.000 -0.014 0.000 0.970 266 Q CA 0.452 56.230 55.803 -0.041 0.000 0.855 266 Q CB 0.008 28.721 28.738 -0.042 0.000 0.911 266 Q HN 0.275 nan 8.270 nan 0.000 0.438 267 L N 0.855 122.026 121.223 -0.086 0.000 2.027 267 L HA -0.172 4.164 4.340 -0.005 0.000 0.206 267 L C 2.301 179.183 176.870 0.019 0.000 1.074 267 L CA 1.816 56.700 54.840 0.074 0.000 0.745 267 L CB -0.402 41.785 42.059 0.213 0.000 0.898 267 L HN 0.026 nan 8.230 nan 0.000 0.433 268 R N -1.475 118.772 120.500 -0.422 0.000 2.096 268 R HA -0.234 4.103 4.340 -0.005 0.000 0.235 268 R C 2.338 178.452 176.300 -0.310 0.000 1.127 268 R CA 1.812 57.323 56.100 -0.982 0.000 0.968 268 R CB -0.560 28.820 30.300 -1.533 0.000 0.861 268 R HN 0.453 nan 8.270 nan 0.000 0.440 269 F N 1.079 120.856 119.950 -0.288 0.000 2.234 269 F HA -0.097 4.427 4.527 -0.006 0.000 0.299 269 F C 2.048 177.715 175.800 -0.223 0.000 1.087 269 F CA 1.594 59.447 58.000 -0.245 0.000 1.340 269 F CB -0.046 38.787 39.000 -0.278 0.000 1.031 269 F HN -0.026 nan 8.300 nan 0.000 0.500 270 S N -0.591 115.071 115.700 -0.063 0.000 2.399 270 S HA -0.206 4.260 4.470 -0.005 0.000 0.231 270 S C 1.686 176.172 174.600 -0.189 0.000 1.022 270 S CA 1.244 59.350 58.200 -0.158 0.000 0.983 270 S CB -0.709 62.472 63.200 -0.031 0.000 0.803 270 S HN 0.466 nan 8.310 nan 0.000 0.480 271 Y N 1.790 121.996 120.300 -0.155 0.000 2.163 271 Y HA 0.028 4.575 4.550 -0.005 0.000 0.288 271 Y C 2.136 177.848 175.900 -0.313 0.000 1.136 271 Y CA 0.780 58.849 58.100 -0.051 0.000 1.147 271 Y CB -0.529 38.134 38.460 0.339 0.000 0.987 271 Y HN 0.145 nan 8.280 nan 0.000 0.509 272 L N -1.051 119.986 121.223 -0.310 0.000 2.017 272 L HA -0.239 4.098 4.340 -0.005 0.000 0.208 272 L C 2.688 179.219 176.870 -0.566 0.000 1.073 272 L CA 1.188 55.708 54.840 -0.533 0.000 0.745 272 L CB -1.006 40.707 42.059 -0.576 0.000 0.894 272 L HN 0.189 nan 8.230 nan 0.000 0.432 273 A N -0.181 122.157 122.820 -0.803 0.000 1.883 273 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 273 A C 2.362 179.746 177.584 -0.333 0.000 1.186 273 A CA 1.961 53.616 52.037 -0.636 0.000 0.624 273 A CB -0.905 17.625 19.000 -0.784 0.000 0.822 273 A HN 0.192 nan 8.150 nan 0.000 0.444 274 V N -0.094 119.662 119.914 -0.264 0.000 2.343 274 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 274 V C 2.413 178.445 176.094 -0.102 0.000 1.051 274 V CA 2.032 64.246 62.300 -0.144 0.000 1.036 274 V CB -0.642 31.089 31.823 -0.153 0.000 0.654 274 V HN 0.563 nan 8.190 nan 0.000 0.451 275 I N -0.018 120.465 120.570 -0.145 0.000 2.163 275 I HA -0.218 3.949 4.170 -0.005 0.000 0.240 275 I C 2.630 178.704 176.117 -0.071 0.000 1.081 275 I CA 1.731 62.967 61.300 -0.107 0.000 1.353 275 I CB -0.311 37.580 38.000 -0.182 0.000 1.054 275 I HN 0.320 nan 8.210 nan 0.000 0.407 276 E N 1.326 121.453 120.200 -0.121 0.000 2.118 276 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 276 E C 2.135 178.796 176.600 0.101 0.000 0.992 276 E CA 1.694 58.075 56.400 -0.030 0.000 0.804 276 E CB -0.599 29.014 29.700 -0.145 0.000 0.741 276 E HN 0.405 nan 8.360 nan 0.000 0.458 277 G N -0.102 108.702 108.800 0.005 0.000 2.443 277 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.219 277 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.219 277 G C 1.640 176.707 174.900 0.277 0.000 1.131 277 G CA 0.768 45.955 45.100 0.146 0.000 0.775 277 G HN 0.435 nan 8.290 nan 0.000 0.547 278 A N 0.935 123.851 122.820 0.160 0.000 2.019 278 A HA 0.022 4.339 4.320 -0.005 0.000 0.219 278 A C 2.244 179.916 177.584 0.146 0.000 1.164 278 A CA 1.774 53.895 52.037 0.140 0.000 0.644 278 A CB -0.307 18.735 19.000 0.069 0.000 0.805 278 A HN 0.387 nan 8.150 nan 0.000 0.449 279 K N -1.446 119.053 120.400 0.166 0.000 2.113 279 K HA -0.191 4.126 4.320 -0.005 0.000 0.208 279 K C 1.704 178.363 176.600 0.099 0.000 1.047 279 K CA 1.773 58.130 56.287 0.117 0.000 0.928 279 K CB -0.360 32.213 32.500 0.122 0.000 0.716 279 K HN 0.584 nan 8.250 nan 0.000 0.446 280 F N 1.463 121.438 119.950 0.042 0.000 2.113 280 F HA -0.188 4.336 4.527 -0.005 0.000 0.297 280 F C 1.950 177.775 175.800 0.042 0.000 1.103 280 F CA 1.078 59.066 58.000 -0.021 0.000 1.248 280 F CB 0.065 39.054 39.000 -0.018 0.000 0.999 280 F HN -0.116 nan 8.300 nan 0.000 0.475 281 I N -0.032 120.619 120.570 0.135 0.000 2.179 281 I HA -0.310 3.857 4.170 -0.005 0.000 0.242 281 I C 2.329 178.405 176.117 -0.068 0.000 1.088 281 I CA 1.480 62.806 61.300 0.043 0.000 1.357 281 I CB -1.085 36.995 38.000 0.133 0.000 1.051 281 I HN 0.277 nan 8.210 nan 0.000 0.409 282 M N 0.006 119.586 119.600 -0.034 0.000 2.149 282 M HA -0.112 4.365 4.480 -0.005 0.000 0.261 282 M C 1.572 177.811 176.300 -0.102 0.000 1.064 282 M CA 1.877 57.148 55.300 -0.048 0.000 1.102 282 M CB -0.601 31.990 32.600 -0.016 0.000 1.369 282 M HN 0.436 nan 8.290 nan 0.000 0.408 283 G N -2.062 106.635 108.800 -0.171 0.000 2.870 283 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.216 283 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.216 283 G C -0.236 174.550 174.900 -0.190 0.000 0.973 283 G CA -0.111 44.872 45.100 -0.195 0.000 0.807 283 G HN 0.370 nan 8.290 nan 0.000 0.573 284 D N 2.330 122.630 120.400 -0.166 0.000 2.346 284 D HA 0.275 4.912 4.640 -0.005 0.000 0.267 284 D C 1.825 178.031 176.300 -0.156 0.000 1.320 284 D CA 0.724 54.646 54.000 -0.129 0.000 0.951 284 D CB 0.929 41.675 40.800 -0.089 0.000 1.079 284 D HN 0.306 nan 8.370 nan 0.000 0.509 285 S N 1.634 117.257 115.700 -0.128 0.000 2.607 285 S HA -0.099 4.367 4.470 -0.005 0.000 0.224 285 S C 1.340 175.900 174.600 -0.066 0.000 0.969 285 S CA 0.639 58.783 58.200 -0.092 0.000 0.927 285 S CB -0.062 63.094 63.200 -0.073 0.000 0.772 285 S HN 0.341 nan 8.310 nan 0.000 0.533 286 S N -0.610 115.029 115.700 -0.101 0.000 2.666 286 S HA 0.260 4.727 4.470 -0.005 0.000 0.239 286 S C 1.190 175.652 174.600 -0.230 0.000 1.031 286 S CA 0.209 58.333 58.200 -0.127 0.000 1.015 286 S CB 0.170 63.315 63.200 -0.092 0.000 0.981 286 S HN 0.293 nan 8.310 nan 0.000 0.547 287 V N 1.658 121.378 119.914 -0.324 0.000 2.667 287 V HA -0.105 4.012 4.120 -0.005 0.000 0.252 287 V C 2.456 177.834 176.094 -1.194 0.000 1.065 287 V CA 2.352 64.285 62.300 -0.612 0.000 1.083 287 V CB -0.453 31.073 31.823 -0.497 0.000 0.692 287 V HN 0.677 nan 8.190 nan 0.000 0.468 288 Q N -0.251 118.947 119.800 -1.003 0.000 2.050 288 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 288 Q C 1.829 177.582 176.000 -0.411 0.000 0.980 288 Q CA 2.301 57.561 55.803 -0.906 0.000 0.840 288 Q CB -0.090 28.338 28.738 -0.517 0.000 0.898 288 Q HN 0.746 nan 8.270 nan 0.000 0.424 289 D N -0.071 120.168 120.400 -0.268 0.000 2.224 289 D HA -0.154 4.483 4.640 -0.005 0.000 0.205 289 D C 1.797 178.034 176.300 -0.105 0.000 0.965 289 D CA 0.915 54.843 54.000 -0.120 0.000 0.852 289 D CB -0.104 40.651 40.800 -0.075 0.000 0.947 289 D HN 0.495 nan 8.370 nan 0.000 0.494 290 Q N -0.136 119.544 119.800 -0.200 0.000 2.079 290 Q HA -0.114 4.223 4.340 -0.005 0.000 0.200 290 Q C 2.142 178.162 176.000 0.034 0.000 0.974 290 Q CA 0.763 56.510 55.803 -0.094 0.000 0.840 290 Q CB -0.136 28.525 28.738 -0.129 0.000 0.898 290 Q HN 0.373 nan 8.270 nan 0.000 0.430 291 W N 1.846 123.115 121.300 -0.051 0.000 2.358 291 W HA -0.132 4.525 4.660 -0.004 0.000 0.303 291 W C 2.235 178.741 176.519 -0.021 0.000 1.208 291 W CA 0.889 58.200 57.345 -0.056 0.000 1.274 291 W CB -0.890 28.513 29.460 -0.096 0.000 1.138 291 W HN 0.191 nan 8.180 nan 0.000 0.515 292 K N 0.781 121.307 120.400 0.209 0.000 2.032 292 K HA -0.248 4.069 4.320 -0.005 0.000 0.209 292 K C 1.966 178.649 176.600 0.139 0.000 1.048 292 K CA 2.134 58.524 56.287 0.172 0.000 0.927 292 K CB -0.294 32.279 32.500 0.121 0.000 0.712 292 K HN -0.153 nan 8.250 nan 0.000 0.441 293 E N 0.560 120.820 120.200 0.099 0.000 2.038 293 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 293 E C 1.914 178.576 176.600 0.104 0.000 1.000 293 E CA 1.646 58.104 56.400 0.096 0.000 0.803 293 E CB -0.189 29.551 29.700 0.068 0.000 0.750 293 E HN 0.325 nan 8.360 nan 0.000 0.448 294 L N 0.448 121.721 121.223 0.083 0.000 2.187 294 L HA -0.184 4.153 4.340 -0.005 0.000 0.213 294 L C 2.371 179.130 176.870 -0.185 0.000 1.100 294 L CA 1.353 56.207 54.840 0.023 0.000 0.765 294 L CB -0.479 41.612 42.059 0.054 0.000 0.904 294 L HN 0.226 nan 8.230 nan 0.000 0.437 295 S N -1.270 114.366 115.700 -0.106 0.000 2.515 295 S HA -0.179 4.288 4.470 -0.005 0.000 0.231 295 S C 0.677 175.106 174.600 -0.285 0.000 0.987 295 S CA 0.511 58.558 58.200 -0.256 0.000 0.936 295 S CB -0.630 62.615 63.200 0.076 0.000 0.766 295 S HN 0.704 nan 8.310 nan 0.000 0.528 296 H N 0.336 119.461 119.070 0.092 0.000 2.770 296 H HA -0.131 4.422 4.556 -0.005 0.000 0.309 296 H C 0.757 176.190 175.328 0.175 0.000 1.206 296 H CA 0.678 56.783 56.048 0.095 0.000 1.147 296 H CB -2.620 27.170 29.762 0.047 0.000 1.422 296 H HN 0.518 nan 8.280 nan 0.000 0.420 297 E N 0.466 120.860 120.200 0.324 0.000 2.253 297 E HA -0.204 4.143 4.350 -0.005 0.000 0.202 297 E C 0.622 177.317 176.600 0.158 0.000 1.014 297 E CA 1.916 58.495 56.400 0.298 0.000 0.823 297 E CB 0.141 29.986 29.700 0.242 0.000 0.736 297 E HN 0.663 nan 8.360 nan 0.000 0.478 298 D N 0.000 120.485 120.400 0.141 0.000 6.856 298 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 298 D CA 0.000 54.050 54.000 0.083 0.000 0.868 298 D CB 0.000 40.831 40.800 0.052 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683