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 1g1f_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 VVHASAGIGR 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 0.000 176.673 176.600 0.122 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 M N 1.878 121.554 119.600 0.127 0.000 2.175 3 M HA 0.004 4.282 4.480 -0.336 0.000 0.264 3 M C 1.568 178.058 176.300 0.317 0.000 1.063 3 M CA 1.809 57.238 55.300 0.214 0.000 1.119 3 M CB -0.198 32.449 32.600 0.078 0.000 1.377 3 M HN 0.488 nan 8.290 nan 0.000 0.415 4 E N 1.666 121.993 120.200 0.212 0.000 2.072 4 E HA -0.214 3.934 4.350 -0.336 0.000 0.191 4 E C 1.987 178.741 176.600 0.256 0.000 0.985 4 E CA 1.748 58.287 56.400 0.232 0.000 0.801 4 E CB 0.021 29.800 29.700 0.131 0.000 0.750 4 E HN 0.765 nan 8.360 nan 0.000 0.452 5 K N 0.543 121.047 120.400 0.174 0.000 2.155 5 K HA -0.136 3.982 4.320 -0.336 0.000 0.203 5 K C 1.996 178.665 176.600 0.114 0.000 1.052 5 K CA 1.606 57.969 56.287 0.126 0.000 0.948 5 K CB -0.069 32.480 32.500 0.081 0.000 0.728 5 K HN 0.080 nan 8.250 nan 0.000 0.448 6 E N -0.011 120.283 120.200 0.156 0.000 2.072 6 E HA -0.165 3.983 4.350 -0.336 0.000 0.190 6 E C 1.701 178.333 176.600 0.053 0.000 0.982 6 E CA 0.783 57.247 56.400 0.108 0.000 0.803 6 E CB -0.169 29.648 29.700 0.196 0.000 0.755 6 E HN 0.417 nan 8.360 nan 0.000 0.453 7 F N 2.067 122.069 119.950 0.088 0.000 2.069 7 F HA -0.188 4.137 4.527 -0.337 0.000 0.298 7 F C 1.927 177.763 175.800 0.060 0.000 1.113 7 F CA 2.018 60.072 58.000 0.090 0.000 1.214 7 F CB -0.148 38.999 39.000 0.245 0.000 0.978 7 F HN 0.010 nan 8.300 nan 0.000 0.474 8 E N -0.457 119.757 120.200 0.023 0.000 2.153 8 E HA -0.276 3.872 4.350 -0.336 0.000 0.194 8 E C 2.202 178.711 176.600 -0.150 0.000 0.988 8 E CA 1.224 57.580 56.400 -0.074 0.000 0.811 8 E CB -0.288 29.464 29.700 0.088 0.000 0.746 8 E HN 0.597 nan 8.360 nan 0.000 0.466 9 Q N 0.411 120.130 119.800 -0.135 0.000 2.123 9 Q HA -0.119 4.019 4.340 -0.336 0.000 0.199 9 Q C 2.040 177.878 176.000 -0.271 0.000 0.966 9 Q CA 0.982 56.691 55.803 -0.157 0.000 0.845 9 Q CB 0.143 28.813 28.738 -0.112 0.000 0.907 9 Q HN 0.300 nan 8.270 nan 0.000 0.439 10 I N 0.153 120.456 120.570 -0.444 0.000 2.500 10 I HA -0.164 3.805 4.170 -0.336 0.000 0.252 10 I C 1.569 177.299 176.117 -0.644 0.000 1.142 10 I CA 0.639 61.504 61.300 -0.724 0.000 1.451 10 I CB -0.083 37.088 38.000 -1.382 0.000 1.093 10 I HN 0.123 nan 8.210 nan 0.000 0.430 11 D N 1.074 121.202 120.400 -0.453 0.000 2.144 11 D HA -0.171 4.268 4.640 -0.336 0.000 0.200 11 D C 2.153 178.370 176.300 -0.139 0.000 0.978 11 D CA 1.106 54.989 54.000 -0.196 0.000 0.833 11 D CB 0.073 40.657 40.800 -0.360 0.000 0.961 11 D HN 0.132 nan 8.370 nan 0.000 0.470 12 K N -0.241 120.064 120.400 -0.159 0.000 2.103 12 K HA 0.007 4.125 4.320 -0.336 0.000 0.204 12 K C 1.864 178.406 176.600 -0.098 0.000 1.052 12 K CA 0.863 57.090 56.287 -0.100 0.000 0.945 12 K CB 0.130 32.579 32.500 -0.085 0.000 0.722 12 K HN -0.075 nan 8.250 nan 0.000 0.443 13 S N -0.412 115.203 115.700 -0.142 0.000 2.461 13 S HA 0.043 4.311 4.470 -0.336 0.000 0.228 13 S C 0.925 175.458 174.600 -0.112 0.000 1.005 13 S CA 0.798 58.921 58.200 -0.129 0.000 0.942 13 S CB 0.240 63.342 63.200 -0.164 0.000 0.776 13 S HN 0.640 nan 8.310 nan 0.000 0.514 14 G N 1.950 110.677 108.800 -0.122 0.000 2.246 14 G HA2 -0.267 3.491 3.960 -0.336 0.000 0.273 14 G HA3 -0.267 3.491 3.960 -0.336 0.000 0.273 14 G C 0.399 175.259 174.900 -0.066 0.000 1.055 14 G CA 0.506 45.576 45.100 -0.050 0.000 0.851 14 G HN 0.770 nan 8.290 nan 0.000 0.500 15 S N -2.027 113.557 115.700 -0.194 0.000 2.561 15 S HA 0.261 4.529 4.470 -0.336 0.000 0.245 15 S C 1.292 175.776 174.600 -0.193 0.000 1.001 15 S CA 0.200 58.293 58.200 -0.179 0.000 1.002 15 S CB -0.265 62.811 63.200 -0.207 0.000 0.805 15 S HN 0.506 nan 8.310 nan 0.000 0.458 16 W N 1.689 122.959 121.300 -0.050 0.000 2.374 16 W HA 0.018 4.476 4.660 -0.336 0.000 0.288 16 W C 2.594 179.145 176.519 0.054 0.000 1.218 16 W CA 0.859 58.188 57.345 -0.027 0.000 1.245 16 W CB -0.205 29.221 29.460 -0.056 0.000 1.126 16 W HN 0.535 nan 8.180 nan 0.000 0.545 17 A N 0.168 123.138 122.820 0.249 0.000 1.930 17 A HA -0.028 4.090 4.320 -0.336 0.000 0.217 17 A C 2.037 179.722 177.584 0.169 0.000 1.175 17 A CA 2.032 54.200 52.037 0.219 0.000 0.627 17 A CB -1.143 17.942 19.000 0.142 0.000 0.815 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 A N -0.149 122.721 122.820 0.082 0.000 1.897 18 A HA 0.025 4.143 4.320 -0.336 0.000 0.215 18 A C 2.014 179.616 177.584 0.031 0.000 1.181 18 A CA 1.390 53.443 52.037 0.027 0.000 0.620 18 A CB -0.409 18.578 19.000 -0.022 0.000 0.821 18 A HN 0.385 nan 8.150 nan 0.000 0.443 19 I N -1.433 119.158 120.570 0.035 0.000 2.226 19 I HA -0.205 3.763 4.170 -0.336 0.000 0.245 19 I C 2.424 178.643 176.117 0.171 0.000 1.100 19 I CA 1.582 62.911 61.300 0.049 0.000 1.374 19 I CB -1.294 36.670 38.000 -0.060 0.000 1.057 19 I HN 0.563 nan 8.210 nan 0.000 0.413 20 Y N 1.884 122.267 120.300 0.138 0.000 2.242 20 Y HA -0.232 4.115 4.550 -0.339 0.000 0.291 20 Y C 2.624 178.595 175.900 0.118 0.000 1.137 20 Y CA 1.595 59.792 58.100 0.161 0.000 1.181 20 Y CB -0.359 38.214 38.460 0.189 0.000 0.989 20 Y HN 0.123 nan 8.280 nan 0.000 0.527 21 Q N 0.353 120.110 119.800 -0.072 0.000 2.224 21 Q HA -0.130 4.009 4.340 -0.336 0.000 0.203 21 Q C 1.626 177.575 176.000 -0.084 0.000 0.970 21 Q CA 1.654 57.374 55.803 -0.138 0.000 0.865 21 Q CB -0.202 28.517 28.738 -0.032 0.000 0.922 21 Q HN 0.470 nan 8.270 nan 0.000 0.445 22 D N -0.705 119.676 120.400 -0.032 0.000 2.183 22 D HA -0.053 4.385 4.640 -0.336 0.000 0.203 22 D C 1.619 177.941 176.300 0.037 0.000 0.969 22 D CA 0.719 54.724 54.000 0.010 0.000 0.842 22 D CB 0.111 40.919 40.800 0.012 0.000 0.957 22 D HN 0.325 nan 8.370 nan 0.000 0.484 23 I N 0.685 121.257 120.570 0.003 0.000 2.252 23 I HA -0.181 3.787 4.170 -0.336 0.000 0.245 23 I C 2.487 178.582 176.117 -0.036 0.000 1.102 23 I CA 0.776 62.087 61.300 0.019 0.000 1.385 23 I CB -0.062 37.988 38.000 0.083 0.000 1.064 23 I HN -0.129 nan 8.210 nan 0.000 0.414 24 R N -0.433 119.977 120.500 -0.151 0.000 2.096 24 R HA -0.195 3.943 4.340 -0.336 0.000 0.235 24 R C 2.401 178.679 176.300 -0.038 0.000 1.127 24 R CA 1.217 57.235 56.100 -0.137 0.000 0.968 24 R CB -0.552 29.597 30.300 -0.251 0.000 0.861 24 R HN 0.505 nan 8.270 nan 0.000 0.440 25 H N 0.996 120.013 119.070 -0.089 0.000 2.395 25 H HA -0.039 4.316 4.556 -0.336 0.000 0.299 25 H C 1.135 176.433 175.328 -0.049 0.000 1.070 25 H CA 1.300 57.312 56.048 -0.060 0.000 1.356 25 H CB 0.397 30.127 29.762 -0.052 0.000 1.401 25 H HN 0.277 nan 8.280 nan 0.000 0.524 26 E N 0.485 120.673 120.200 -0.020 0.000 2.371 26 E HA 0.122 4.270 4.350 -0.336 0.000 0.194 26 E C 0.711 177.265 176.600 -0.076 0.000 1.012 26 E CA 0.048 56.417 56.400 -0.052 0.000 0.860 26 E CB 0.262 29.980 29.700 0.030 0.000 0.811 26 E HN 0.362 nan 8.360 nan 0.000 0.502 27 A N 1.490 124.274 122.820 -0.059 0.000 2.531 27 A HA 0.092 4.210 4.320 -0.336 0.000 0.236 27 A C 0.419 177.940 177.584 -0.106 0.000 1.062 27 A CA -0.091 51.926 52.037 -0.034 0.000 0.760 27 A CB 0.359 19.367 19.000 0.014 0.000 0.995 27 A HN 0.030 nan 8.150 nan 0.000 0.501 28 S N 0.645 116.272 115.700 -0.122 0.000 2.573 28 S HA 0.244 4.512 4.470 -0.336 0.000 0.277 28 S C -0.119 174.228 174.600 -0.421 0.000 1.346 28 S CA 0.250 58.219 58.200 -0.384 0.000 1.034 28 S CB 0.431 63.373 63.200 -0.430 0.000 0.879 28 S HN 0.729 nan 8.310 nan 0.000 0.528 29 D N 1.030 120.983 120.400 -0.746 0.000 2.402 29 D HA 0.471 4.909 4.640 -0.336 0.000 0.252 29 D C -1.332 174.497 176.300 -0.786 0.000 1.294 29 D CA -0.301 53.390 54.000 -0.515 0.000 0.948 29 D CB 0.241 40.882 40.800 -0.265 0.000 1.202 29 D HN 0.286 nan 8.370 nan 0.000 0.561 30 F N 2.288 121.885 119.950 -0.588 0.000 2.556 30 F HA 0.590 4.915 4.527 -0.338 0.000 0.327 30 F C -1.681 174.011 175.800 -0.179 0.000 1.059 30 F CA -2.198 55.489 58.000 -0.521 0.000 0.953 30 F CB 1.641 40.126 39.000 -0.858 0.000 1.227 30 F HN 0.104 nan 8.300 nan 0.000 0.478 31 P HA 0.133 nan 4.420 nan 0.000 0.272 31 P C -0.924 176.535 177.300 0.265 0.000 1.223 31 P CA -0.233 62.974 63.100 0.178 0.000 0.784 31 P CB 0.501 32.273 31.700 0.119 0.000 0.923 32 C N 2.387 121.818 119.300 0.219 0.000 2.955 32 C HA 0.285 4.543 4.460 -0.336 0.000 0.229 32 C C 1.957 177.004 174.990 0.095 0.000 1.842 32 C CA -0.343 58.796 59.018 0.202 0.000 1.539 32 C CB -1.273 26.595 27.740 0.213 0.000 2.869 32 C HN 0.743 nan 8.230 nan 0.000 0.503 33 R N 0.792 121.337 120.500 0.076 0.000 2.091 33 R HA -0.101 4.037 4.340 -0.336 0.000 0.238 33 R C 1.770 178.055 176.300 -0.024 0.000 1.136 33 R CA 1.697 57.813 56.100 0.027 0.000 0.959 33 R CB -0.009 30.311 30.300 0.033 0.000 0.856 33 R HN 0.491 nan 8.270 nan 0.000 0.437 34 V N 0.598 120.496 119.914 -0.026 0.000 2.427 34 V HA -0.173 3.745 4.120 -0.336 0.000 0.248 34 V C 2.404 178.288 176.094 -0.351 0.000 1.051 34 V CA 1.743 63.978 62.300 -0.109 0.000 1.048 34 V CB -0.588 31.231 31.823 -0.007 0.000 0.666 34 V HN 0.442 nan 8.190 nan 0.000 0.456 35 A N -0.636 122.003 122.820 -0.302 0.000 1.969 35 A HA -0.119 3.999 4.320 -0.336 0.000 0.218 35 A C 2.108 179.519 177.584 -0.288 0.000 1.169 35 A CA 1.216 52.976 52.037 -0.463 0.000 0.635 35 A CB -0.250 18.726 19.000 -0.039 0.000 0.810 35 A HN 0.364 nan 8.150 nan 0.000 0.445 36 K N -0.551 119.764 120.400 -0.142 0.000 2.444 36 K HA 0.198 4.316 4.320 -0.336 0.000 0.193 36 K C -0.273 176.274 176.600 -0.088 0.000 1.024 36 K CA -0.212 56.028 56.287 -0.079 0.000 1.077 36 K CB -0.373 32.115 32.500 -0.021 0.000 0.833 36 K HN 0.317 nan 8.250 nan 0.000 0.517 37 L N 1.802 122.943 121.223 -0.137 0.000 2.455 37 L HA 0.068 4.206 4.340 -0.336 0.000 0.272 37 L C -1.454 175.361 176.870 -0.093 0.000 1.174 37 L CA -1.428 53.347 54.840 -0.107 0.000 0.869 37 L CB 0.590 42.570 42.059 -0.131 0.000 1.130 37 L HN -0.073 nan 8.230 nan 0.000 0.474 38 P HA -0.236 nan 4.420 nan 0.000 0.216 38 P C 1.035 178.316 177.300 -0.032 0.000 1.154 38 P CA 1.749 64.829 63.100 -0.034 0.000 0.865 38 P CB 0.092 31.780 31.700 -0.020 0.000 0.789 39 K N -1.650 118.729 120.400 -0.036 0.000 2.362 39 K HA -0.035 4.084 4.320 -0.336 0.000 0.200 39 K C 1.089 177.676 176.600 -0.022 0.000 1.046 39 K CA 1.251 57.526 56.287 -0.020 0.000 0.952 39 K CB -0.504 31.988 32.500 -0.014 0.000 0.753 39 K HN 0.064 nan 8.250 nan 0.000 0.466 40 N N 1.174 119.830 118.700 -0.074 0.000 2.230 40 N HA 0.022 4.560 4.740 -0.336 0.000 0.202 40 N C 0.796 176.281 175.510 -0.041 0.000 1.119 40 N CA 0.195 53.190 53.050 -0.092 0.000 0.851 40 N CB 0.613 38.861 38.487 -0.398 0.000 0.990 40 N HN 0.320 nan 8.380 nan 0.000 0.497 41 K N 1.639 122.024 120.400 -0.024 0.000 2.063 41 K HA -0.129 3.989 4.320 -0.336 0.000 0.208 41 K C 1.064 177.680 176.600 0.026 0.000 1.048 41 K CA 1.553 57.840 56.287 -0.001 0.000 0.928 41 K CB 0.126 32.626 32.500 -0.001 0.000 0.713 41 K HN 0.200 nan 8.250 nan 0.000 0.442 42 N N 0.061 118.783 118.700 0.036 0.000 2.521 42 N HA -0.090 4.448 4.740 -0.336 0.000 0.188 42 N C 0.841 176.392 175.510 0.068 0.000 1.146 42 N CA 0.597 53.673 53.050 0.043 0.000 0.893 42 N CB 0.018 38.530 38.487 0.042 0.000 0.975 42 N HN 0.155 nan 8.380 nan 0.000 0.451 43 R N -0.688 119.877 120.500 0.110 0.000 2.334 43 R HA 0.217 4.355 4.340 -0.336 0.000 0.216 43 R C -0.469 175.923 176.300 0.154 0.000 0.905 43 R CA -0.095 56.103 56.100 0.162 0.000 1.064 43 R CB 0.075 30.539 30.300 0.274 0.000 1.046 43 R HN 0.196 nan 8.270 nan 0.000 0.508 44 N N 0.884 119.652 118.700 0.114 0.000 2.392 44 N HA 0.106 4.645 4.740 -0.336 0.000 0.283 44 N C 0.189 175.684 175.510 -0.025 0.000 1.003 44 N CA -0.160 52.939 53.050 0.081 0.000 0.892 44 N CB 2.061 40.613 38.487 0.107 0.000 1.193 44 N HN 0.024 nan 8.380 nan 0.000 0.487 45 R N 2.146 122.574 120.500 -0.120 0.000 2.090 45 R HA 0.016 4.154 4.340 -0.336 0.000 0.228 45 R C -0.309 175.693 176.300 -0.497 0.000 1.110 45 R CA 1.320 57.199 56.100 -0.367 0.000 0.973 45 R CB 0.251 30.231 30.300 -0.533 0.000 0.869 45 R HN 0.548 nan 8.270 nan 0.000 0.440 46 Y N -1.126 119.197 120.300 0.038 0.000 2.462 46 Y HA 0.359 4.704 4.550 -0.341 0.000 0.346 46 Y C 0.711 176.636 175.900 0.043 0.000 0.976 46 Y CA -1.152 56.973 58.100 0.041 0.000 1.044 46 Y CB 1.845 40.331 38.460 0.044 0.000 1.230 46 Y HN -0.227 nan 8.280 nan 0.000 0.455 47 R N 0.426 121.050 120.500 0.207 0.000 2.189 47 R HA -0.113 4.026 4.340 -0.336 0.000 0.223 47 R C 0.417 176.785 176.300 0.114 0.000 1.092 47 R CA 1.581 57.756 56.100 0.126 0.000 0.989 47 R CB 0.001 30.359 30.300 0.097 0.000 0.876 47 R HN 0.748 nan 8.270 nan 0.000 0.457 48 D N -1.029 119.449 120.400 0.130 0.000 2.349 48 D HA 0.008 4.446 4.640 -0.336 0.000 0.214 48 D C -0.136 176.215 176.300 0.085 0.000 1.063 48 D CA 0.088 54.142 54.000 0.091 0.000 0.847 48 D CB 0.411 41.249 40.800 0.064 0.000 0.933 48 D HN -0.138 nan 8.370 nan 0.000 0.513 49 V N 0.794 120.780 119.914 0.120 0.000 2.325 49 V HA 0.469 4.387 4.120 -0.336 0.000 0.280 49 V C -0.471 175.675 176.094 0.087 0.000 1.016 49 V CA -0.532 61.823 62.300 0.093 0.000 0.818 49 V CB 1.264 33.169 31.823 0.136 0.000 1.019 49 V HN 0.044 nan 8.190 nan 0.000 0.434 50 S N 6.410 122.133 115.700 0.039 0.000 2.548 50 S HA 0.696 4.964 4.470 -0.336 0.000 0.286 50 S C -2.839 171.740 174.600 -0.035 0.000 1.098 50 S CA -1.061 57.174 58.200 0.057 0.000 0.930 50 S CB 2.916 66.169 63.200 0.087 0.000 1.070 50 S HN 0.572 nan 8.310 nan 0.000 0.480 51 P HA 0.377 nan 4.420 nan 0.000 0.281 51 P C -0.999 176.328 177.300 0.045 0.000 1.249 51 P CA -0.527 62.534 63.100 -0.065 0.000 0.810 51 P CB 0.433 32.142 31.700 0.016 0.000 1.008 52 F N 0.710 120.693 119.950 0.056 0.000 2.418 52 F HA 0.042 4.372 4.527 -0.329 0.000 0.341 52 F C 1.917 177.712 175.800 -0.009 0.000 1.120 52 F CA -0.509 57.520 58.000 0.048 0.000 1.232 52 F CB 0.392 39.398 39.000 0.009 0.000 1.175 52 F HN 0.277 nan 8.300 nan 0.000 0.569 53 D N 0.668 121.225 120.400 0.261 0.000 2.149 53 D HA -0.221 4.217 4.640 -0.336 0.000 0.198 53 D C 1.897 178.264 176.300 0.112 0.000 0.990 53 D CA 1.969 56.064 54.000 0.159 0.000 0.839 53 D CB -0.396 40.487 40.800 0.139 0.000 0.948 53 D HN 0.726 nan 8.370 nan 0.000 0.460 54 H N -0.118 118.983 119.070 0.051 0.000 2.457 54 H HA 0.050 4.409 4.556 -0.328 0.000 0.294 54 H C 1.546 176.907 175.328 0.055 0.000 1.064 54 H CA 1.769 57.805 56.048 -0.020 0.000 1.330 54 H CB -0.116 29.522 29.762 -0.207 0.000 1.395 54 H HN 0.052 nan 8.280 nan 0.000 0.541 55 S N 0.269 115.748 115.700 -0.369 0.000 2.603 55 S HA 0.130 4.398 4.470 -0.336 0.000 0.232 55 S C 0.765 175.357 174.600 -0.014 0.000 1.016 55 S CA -0.742 57.380 58.200 -0.131 0.000 0.976 55 S CB -0.061 63.067 63.200 -0.120 0.000 0.921 55 S HN 0.615 nan 8.310 nan 0.000 0.516 56 R N 1.323 121.824 120.500 0.001 0.000 2.643 56 R HA 0.322 4.460 4.340 -0.336 0.000 0.270 56 R C -0.308 175.994 176.300 0.003 0.000 1.061 56 R CA -0.480 55.629 56.100 0.015 0.000 1.107 56 R CB 0.143 30.486 30.300 0.072 0.000 0.999 56 R HN 0.119 nan 8.270 nan 0.000 0.460 57 I N 2.682 123.228 120.570 -0.039 0.000 2.395 57 I HA 0.138 4.106 4.170 -0.336 0.000 0.289 57 I C 0.352 176.444 176.117 -0.041 0.000 1.023 57 I CA -0.292 60.982 61.300 -0.044 0.000 1.350 57 I CB 1.106 39.051 38.000 -0.091 0.000 1.409 57 I HN 0.663 nan 8.210 nan 0.000 0.507 58 K N 6.714 127.124 120.400 0.017 0.000 2.185 58 K HA 0.556 4.675 4.320 -0.336 0.000 0.269 58 K C -0.600 176.054 176.600 0.091 0.000 0.987 58 K CA -0.715 55.601 56.287 0.048 0.000 0.865 58 K CB 1.904 34.449 32.500 0.076 0.000 1.090 58 K HN 0.397 nan 8.250 nan 0.000 0.450 59 L N 2.968 124.220 121.223 0.049 0.000 2.436 59 L HA 0.125 4.263 4.340 -0.336 0.000 0.265 59 L C 0.766 177.778 176.870 0.236 0.000 1.168 59 L CA -0.551 54.322 54.840 0.055 0.000 0.815 59 L CB 0.287 42.334 42.059 -0.020 0.000 1.109 59 L HN 0.610 nan 8.230 nan 0.000 0.462 60 H N 0.478 119.561 119.070 0.023 0.000 2.592 60 H HA 0.056 4.416 4.556 -0.326 0.000 0.291 60 H C -0.204 175.145 175.328 0.034 0.000 1.052 60 H CA -0.236 55.833 56.048 0.033 0.000 1.175 60 H CB -0.596 29.197 29.762 0.051 0.000 1.378 60 H HN 0.454 nan 8.280 nan 0.000 0.576 61 Q N -1.279 118.603 119.800 0.137 0.000 2.256 61 Q HA 0.519 4.657 4.340 -0.336 0.000 0.257 61 Q C 0.906 176.944 176.000 0.064 0.000 0.936 61 Q CA -0.194 55.662 55.803 0.089 0.000 0.903 61 Q CB 1.177 29.960 28.738 0.076 0.000 1.263 61 Q HN 0.257 nan 8.270 nan 0.000 0.440 62 E N 3.053 123.284 120.200 0.052 0.000 2.268 62 E HA -0.222 3.926 4.350 -0.336 0.000 0.195 62 E C 1.126 177.747 176.600 0.034 0.000 0.995 62 E CA 1.639 58.062 56.400 0.038 0.000 0.836 62 E CB -0.464 29.254 29.700 0.031 0.000 0.763 62 E HN 0.944 nan 8.360 nan 0.000 0.491 63 D N 0.185 120.608 120.400 0.038 0.000 2.081 63 D HA -0.094 4.345 4.640 -0.336 0.000 0.194 63 D C 0.528 176.846 176.300 0.031 0.000 0.986 63 D CA 1.578 55.599 54.000 0.036 0.000 0.837 63 D CB 0.190 41.016 40.800 0.044 0.000 0.985 63 D HN 0.307 nan 8.370 nan 0.000 0.448 64 N N -0.819 117.897 118.700 0.026 0.000 2.519 64 N HA 0.077 4.615 4.740 -0.336 0.000 0.291 64 N C -1.452 174.062 175.510 0.007 0.000 1.107 64 N CA -0.441 52.622 53.050 0.021 0.000 0.904 64 N CB 1.610 40.106 38.487 0.015 0.000 1.500 64 N HN 0.039 nan 8.380 nan 0.000 0.510 65 D N 1.762 122.184 120.400 0.038 0.000 2.328 65 D HA -0.032 4.406 4.640 -0.336 0.000 0.226 65 D C -0.019 176.296 176.300 0.025 0.000 1.066 65 D CA 0.048 54.069 54.000 0.034 0.000 0.861 65 D CB -0.452 40.384 40.800 0.059 0.000 0.912 65 D HN 0.414 nan 8.370 nan 0.000 0.521 66 Y N 0.914 121.156 120.300 -0.095 0.000 2.319 66 Y HA 0.466 4.833 4.550 -0.306 0.000 0.328 66 Y C -0.498 175.312 175.900 -0.149 0.000 1.133 66 Y CA -0.808 57.233 58.100 -0.097 0.000 1.265 66 Y CB 0.576 38.995 38.460 -0.069 0.000 1.218 66 Y HN -0.008 nan 8.280 nan 0.000 0.508 67 I N 6.029 125.950 120.570 -1.082 0.000 2.722 67 I HA 0.232 4.200 4.170 -0.336 0.000 0.292 67 I C -1.348 174.135 176.117 -1.055 0.000 1.267 67 I CA -0.808 59.980 61.300 -0.854 0.000 1.036 67 I CB 1.549 39.312 38.000 -0.395 0.000 1.281 67 I HN 0.637 nan 8.210 nan 0.000 0.423 68 N N 6.441 124.731 118.700 -0.684 0.000 2.671 68 N HA 0.469 5.007 4.740 -0.336 0.000 0.274 68 N C -1.165 174.220 175.510 -0.208 0.000 1.188 68 N CA 0.293 53.149 53.050 -0.323 0.000 1.065 68 N CB 0.250 38.694 38.487 -0.071 0.000 1.415 68 N HN 0.661 nan 8.380 nan 0.000 0.511 69 A N 1.488 124.183 122.820 -0.209 0.000 2.547 69 A HA 0.676 4.794 4.320 -0.336 0.000 0.297 69 A C -0.980 176.546 177.584 -0.097 0.000 1.056 69 A CA -0.635 51.318 52.037 -0.140 0.000 0.688 69 A CB 1.234 20.131 19.000 -0.172 0.000 1.282 69 A HN 0.352 nan 8.150 nan 0.000 0.400 70 S N 0.338 116.002 115.700 -0.059 0.000 2.548 70 S HA 0.657 4.925 4.470 -0.336 0.000 0.286 70 S C -1.151 173.450 174.600 0.002 0.000 1.098 70 S CA -0.520 57.667 58.200 -0.021 0.000 0.930 70 S CB 1.627 64.819 63.200 -0.014 0.000 1.070 70 S HN 1.050 nan 8.310 nan 0.000 0.480 71 L N 3.594 124.829 121.223 0.020 0.000 2.257 71 L HA 0.523 4.661 4.340 -0.336 0.000 0.290 71 L C -1.147 175.689 176.870 -0.055 0.000 1.044 71 L CA -0.376 54.460 54.840 -0.007 0.000 0.810 71 L CB 0.266 42.316 42.059 -0.014 0.000 1.193 71 L HN 0.521 nan 8.230 nan 0.000 0.425 72 I N 5.274 125.788 120.570 -0.094 0.000 2.287 72 I HA 0.245 4.213 4.170 -0.336 0.000 0.290 72 I C 0.233 176.079 176.117 -0.452 0.000 1.069 72 I CA -0.195 60.926 61.300 -0.299 0.000 1.237 72 I CB 0.272 38.292 38.000 0.034 0.000 1.418 72 I HN 0.585 nan 8.210 nan 0.000 0.481 73 K N 6.636 126.465 120.400 -0.951 0.000 2.257 73 K HA 0.379 4.497 4.320 -0.336 0.000 0.270 73 K C -0.406 175.918 176.600 -0.459 0.000 1.098 73 K CA -0.573 55.378 56.287 -0.560 0.000 0.943 73 K CB 0.772 33.058 32.500 -0.357 0.000 1.316 73 K HN 0.382 nan 8.250 nan 0.000 0.447 74 M N 3.261 122.727 119.600 -0.223 0.000 2.435 74 M HA 0.064 4.342 4.480 -0.336 0.000 0.344 74 M C 1.122 177.400 176.300 -0.038 0.000 1.329 74 M CA 0.147 55.409 55.300 -0.064 0.000 1.320 74 M CB 0.358 32.972 32.600 0.023 0.000 1.309 74 M HN 0.588 nan 8.290 nan 0.000 0.451 75 E N 2.399 122.603 120.200 0.007 0.000 2.049 75 E HA -0.236 3.912 4.350 -0.336 0.000 0.198 75 E C 1.440 178.049 176.600 0.014 0.000 1.007 75 E CA 1.770 58.181 56.400 0.019 0.000 0.809 75 E CB 0.320 30.056 29.700 0.061 0.000 0.749 75 E HN 0.742 nan 8.360 nan 0.000 0.450 76 E N -0.681 119.537 120.200 0.030 0.000 2.107 76 E HA -0.119 4.029 4.350 -0.336 0.000 0.191 76 E C 1.806 178.412 176.600 0.011 0.000 0.982 76 E CA 0.739 57.153 56.400 0.024 0.000 0.809 76 E CB -0.043 29.678 29.700 0.036 0.000 0.756 76 E HN 0.307 nan 8.360 nan 0.000 0.459 77 A N 0.341 123.167 122.820 0.010 0.000 2.119 77 A HA -0.102 4.016 4.320 -0.336 0.000 0.217 77 A C 0.770 178.334 177.584 -0.033 0.000 1.153 77 A CA 0.692 52.728 52.037 -0.001 0.000 0.692 77 A CB -0.166 18.844 19.000 0.017 0.000 0.799 77 A HN 0.393 nan 8.150 nan 0.000 0.458 78 Q N -2.091 117.682 119.800 -0.045 0.000 2.463 78 Q HA -0.212 3.926 4.340 -0.336 0.000 0.299 78 Q C -0.122 175.807 176.000 -0.118 0.000 1.353 78 Q CA 1.027 56.789 55.803 -0.068 0.000 0.828 78 Q CB -1.270 27.438 28.738 -0.050 0.000 1.157 78 Q HN 0.684 nan 8.270 nan 0.000 0.436 79 R N -0.378 120.019 120.500 -0.171 0.000 2.651 79 R HA 0.635 4.773 4.340 -0.336 0.000 0.278 79 R C -1.455 174.585 176.300 -0.433 0.000 1.010 79 R CA -0.297 55.612 56.100 -0.319 0.000 0.896 79 R CB 2.052 32.120 30.300 -0.387 0.000 1.211 79 R HN 0.054 nan 8.270 nan 0.000 0.456 80 S N 2.199 117.596 115.700 -0.505 0.000 2.536 80 S HA 0.660 4.928 4.470 -0.336 0.000 0.298 80 S C -1.693 172.595 174.600 -0.520 0.000 1.083 80 S CA -0.510 57.437 58.200 -0.422 0.000 0.995 80 S CB 0.947 64.011 63.200 -0.228 0.000 1.058 80 S HN 0.439 nan 8.310 nan 0.000 0.488 81 Y N 0.554 120.812 120.300 -0.071 0.000 2.524 81 Y HA 0.581 4.913 4.550 -0.364 0.000 0.347 81 Y C -0.383 175.488 175.900 -0.049 0.000 1.005 81 Y CA -0.934 57.148 58.100 -0.030 0.000 1.025 81 Y CB 1.072 39.542 38.460 0.016 0.000 1.275 81 Y HN 0.438 nan 8.280 nan 0.000 0.460 82 I N 4.286 124.929 120.570 0.122 0.000 2.328 82 I HA 0.296 4.264 4.170 -0.336 0.000 0.287 82 I C -0.980 175.158 176.117 0.034 0.000 1.012 82 I CA -0.379 60.938 61.300 0.027 0.000 1.195 82 I CB 0.694 38.663 38.000 -0.053 0.000 1.350 82 I HN 0.354 nan 8.210 nan 0.000 0.464 83 L N 6.001 127.239 121.223 0.024 0.000 2.282 83 L HA 0.547 4.686 4.340 -0.336 0.000 0.288 83 L C 0.104 176.966 176.870 -0.015 0.000 1.033 83 L CA -0.126 54.720 54.840 0.010 0.000 0.807 83 L CB 1.523 43.583 42.059 0.001 0.000 1.209 83 L HN 0.523 nan 8.230 nan 0.000 0.423 84 T N 1.589 116.145 114.554 0.003 0.000 2.865 84 T HA 0.378 4.526 4.350 -0.336 0.000 0.294 84 T C -0.745 173.955 174.700 -0.001 0.000 1.119 84 T CA -0.572 61.516 62.100 -0.021 0.000 1.007 84 T CB 1.970 70.813 68.868 -0.041 0.000 1.225 84 T HN 0.698 nan 8.240 nan 0.000 0.515 85 Q N 0.793 120.568 119.800 -0.042 0.000 2.318 85 Q HA 0.604 4.743 4.340 -0.336 0.000 0.222 85 Q C 0.482 176.389 176.000 -0.156 0.000 1.003 85 Q CA -0.944 54.836 55.803 -0.039 0.000 0.936 85 Q CB 0.247 28.962 28.738 -0.038 0.000 1.204 85 Q HN 0.731 nan 8.270 nan 0.000 0.524 86 G N 2.271 111.007 108.800 -0.107 0.000 2.334 86 G HA2 0.259 4.017 3.960 -0.336 0.000 0.261 86 G HA3 0.259 4.017 3.960 -0.336 0.000 0.261 86 G C -2.187 172.526 174.900 -0.312 0.000 1.257 86 G CA -0.971 43.989 45.100 -0.233 0.000 0.935 86 G HN 0.555 nan 8.290 nan 0.000 0.480 87 P HA 0.040 nan 4.420 nan 0.000 0.267 87 P C 0.162 177.346 177.300 -0.193 0.000 1.200 87 P CA 0.009 62.883 63.100 -0.377 0.000 0.772 87 P CB 1.254 32.586 31.700 -0.613 0.000 0.855 88 L N 4.784 125.934 121.223 -0.121 0.000 2.439 88 L HA 0.230 4.368 4.340 -0.336 0.000 0.259 88 L C -1.035 175.815 176.870 -0.034 0.000 1.129 88 L CA -2.046 52.753 54.840 -0.068 0.000 0.803 88 L CB 0.234 42.262 42.059 -0.051 0.000 1.161 88 L HN 0.212 nan 8.230 nan 0.000 0.462 89 P HA -0.154 nan 4.420 nan 0.000 0.218 89 P C 0.577 177.885 177.300 0.014 0.000 1.146 89 P CA 1.181 64.288 63.100 0.011 0.000 0.813 89 P CB 0.022 31.725 31.700 0.005 0.000 0.778 90 N N -2.009 116.692 118.700 0.001 0.000 2.299 90 N HA -0.008 4.530 4.740 -0.336 0.000 0.187 90 N C 0.780 176.242 175.510 -0.081 0.000 1.099 90 N CA 1.000 54.044 53.050 -0.010 0.000 0.867 90 N CB -0.849 37.655 38.487 0.028 0.000 0.974 90 N HN 0.156 nan 8.380 nan 0.000 0.477 91 T N -3.985 110.535 114.554 -0.058 0.000 3.085 91 T HA 0.230 4.378 4.350 -0.336 0.000 0.264 91 T C 1.495 176.120 174.700 -0.125 0.000 1.019 91 T CA -0.294 61.770 62.100 -0.060 0.000 0.910 91 T CB -0.870 68.063 68.868 0.108 0.000 1.059 91 T HN 0.103 nan 8.240 nan 0.000 0.542 92 C N 1.515 120.756 119.300 -0.099 0.000 2.435 92 C HA 0.197 4.455 4.460 -0.336 0.000 0.279 92 C C 2.999 177.846 174.990 -0.238 0.000 1.321 92 C CA 0.773 59.747 59.018 -0.073 0.000 1.752 92 C CB -1.320 26.537 27.740 0.195 0.000 1.959 92 C HN 0.783 nan 8.230 nan 0.000 0.500 93 G N -0.634 108.027 108.800 -0.232 0.000 2.403 93 G HA2 -0.144 3.614 3.960 -0.336 0.000 0.216 93 G HA3 -0.144 3.614 3.960 -0.336 0.000 0.216 93 G C 1.116 175.925 174.900 -0.150 0.000 1.154 93 G CA 0.551 45.499 45.100 -0.253 0.000 0.784 93 G HN 0.706 nan 8.290 nan 0.000 0.538 94 H N -1.206 117.834 119.070 -0.050 0.000 2.389 94 H HA 0.011 4.358 4.556 -0.347 0.000 0.299 94 H C 2.150 177.398 175.328 -0.133 0.000 1.081 94 H CA 0.989 56.994 56.048 -0.072 0.000 1.345 94 H CB -0.100 29.620 29.762 -0.069 0.000 1.393 94 H HN 0.352 nan 8.280 nan 0.000 0.520 95 F N 0.368 120.171 119.950 -0.243 0.000 2.069 95 F HA -0.243 4.199 4.527 -0.141 0.000 0.298 95 F C 1.493 176.992 175.800 -0.502 0.000 1.113 95 F CA 1.459 59.170 58.000 -0.482 0.000 1.214 95 F CB -0.403 38.138 39.000 -0.765 0.000 0.978 95 F HN 0.115 nan 8.300 nan 0.000 0.474 96 W N 0.691 121.905 121.300 -0.142 0.000 2.519 96 W HA -0.044 4.476 4.660 -0.235 0.000 0.266 96 W C 2.489 178.942 176.519 -0.110 0.000 1.253 96 W CA 0.949 58.192 57.345 -0.170 0.000 1.274 96 W CB -0.388 28.921 29.460 -0.252 0.000 1.114 96 W HN 0.122 nan 8.180 nan 0.000 0.596 97 E N 0.637 120.872 120.200 0.059 0.000 2.106 97 E HA -0.248 3.900 4.350 -0.336 0.000 0.192 97 E C 2.122 178.723 176.600 0.002 0.000 0.984 97 E CA 1.271 57.708 56.400 0.062 0.000 0.806 97 E CB -0.252 29.476 29.700 0.047 0.000 0.750 97 E HN 0.299 nan 8.360 nan 0.000 0.458 98 M N 0.279 119.798 119.600 -0.134 0.000 2.099 98 M HA -0.154 4.124 4.480 -0.336 0.000 0.262 98 M C 2.099 178.271 176.300 -0.212 0.000 1.067 98 M CA 1.266 56.433 55.300 -0.221 0.000 1.124 98 M CB 0.047 32.447 32.600 -0.332 0.000 1.353 98 M HN 0.030 nan 8.290 nan 0.000 0.410 99 V N 0.087 119.843 119.914 -0.264 0.000 2.332 99 V HA -0.327 3.591 4.120 -0.336 0.000 0.248 99 V C 2.130 178.232 176.094 0.013 0.000 1.055 99 V CA 2.207 64.412 62.300 -0.159 0.000 1.038 99 V CB -1.120 30.642 31.823 -0.101 0.000 0.651 99 V HN 0.753 nan 8.190 nan 0.000 0.450 100 W N 1.191 122.466 121.300 -0.043 0.000 2.380 100 W HA -0.157 4.292 4.660 -0.351 0.000 0.317 100 W C 2.411 178.888 176.519 -0.071 0.000 1.196 100 W CA 2.051 59.384 57.345 -0.020 0.000 1.307 100 W CB -0.227 29.235 29.460 0.004 0.000 1.157 100 W HN 0.342 nan 8.180 nan 0.000 0.483 101 E N -0.200 120.013 120.200 0.021 0.000 2.110 101 E HA -0.258 3.891 4.350 -0.336 0.000 0.193 101 E C 1.950 178.443 176.600 -0.178 0.000 0.988 101 E CA 1.194 57.495 56.400 -0.165 0.000 0.804 101 E CB -0.310 29.106 29.700 -0.473 0.000 0.745 101 E HN 0.212 nan 8.360 nan 0.000 0.458 102 Q N 0.282 119.987 119.800 -0.158 0.000 2.444 102 Q HA 0.028 4.166 4.340 -0.336 0.000 0.206 102 Q C 0.019 175.948 176.000 -0.118 0.000 0.948 102 Q CA 0.287 56.019 55.803 -0.118 0.000 0.946 102 Q CB 0.286 28.952 28.738 -0.120 0.000 1.027 102 Q HN 0.213 nan 8.270 nan 0.000 0.513 103 K N 0.391 120.687 120.400 -0.174 0.000 3.069 103 K HA -0.116 4.002 4.320 -0.336 0.000 0.267 103 K C -0.590 175.939 176.600 -0.118 0.000 1.082 103 K CA 0.364 56.535 56.287 -0.192 0.000 0.782 103 K CB -1.757 30.650 32.500 -0.155 0.000 1.230 103 K HN 0.081 nan 8.250 nan 0.000 0.488 104 S N 0.433 116.070 115.700 -0.105 0.000 2.562 104 S HA 0.098 4.366 4.470 -0.336 0.000 0.281 104 S C 1.213 175.766 174.600 -0.078 0.000 1.333 104 S CA -0.604 57.553 58.200 -0.072 0.000 1.052 104 S CB 1.549 64.704 63.200 -0.076 0.000 0.884 104 S HN 0.283 nan 8.310 nan 0.000 0.506 105 R N 1.204 121.634 120.500 -0.115 0.000 2.307 105 R HA 0.174 4.312 4.340 -0.336 0.000 0.200 105 R C 0.600 176.891 176.300 -0.016 0.000 0.893 105 R CA 0.188 56.178 56.100 -0.184 0.000 1.042 105 R CB 0.360 30.302 30.300 -0.596 0.000 1.059 105 R HN 0.736 nan 8.270 nan 0.000 0.530 106 G N 0.222 109.060 108.800 0.063 0.000 2.571 106 G HA2 0.505 4.263 3.960 -0.336 0.000 0.304 106 G HA3 0.505 4.263 3.960 -0.336 0.000 0.304 106 G C -1.605 173.411 174.900 0.195 0.000 1.314 106 G CA -0.299 44.919 45.100 0.197 0.000 0.975 106 G HN -0.043 nan 8.290 nan 0.000 0.485 107 V N 1.411 121.480 119.914 0.258 0.000 2.483 107 V HA 0.442 4.360 4.120 -0.336 0.000 0.297 107 V C -0.381 175.815 176.094 0.170 0.000 1.027 107 V CA -0.706 61.743 62.300 0.247 0.000 0.855 107 V CB 1.721 33.801 31.823 0.430 0.000 0.995 107 V HN 0.578 nan 8.190 nan 0.000 0.424 108 V N 6.142 126.101 119.914 0.074 0.000 2.347 108 V HA 0.468 4.386 4.120 -0.336 0.000 0.280 108 V C -0.032 175.915 176.094 -0.245 0.000 1.021 108 V CA -0.289 61.969 62.300 -0.070 0.000 0.847 108 V CB 1.438 33.080 31.823 -0.301 0.000 0.990 108 V HN 0.911 nan 8.190 nan 0.000 0.444 109 M N 5.849 125.256 119.600 -0.322 0.000 2.149 109 M HA 0.494 4.772 4.480 -0.336 0.000 0.342 109 M C -0.356 175.788 176.300 -0.261 0.000 1.068 109 M CA -0.372 54.587 55.300 -0.568 0.000 0.991 109 M CB 1.085 33.333 32.600 -0.586 0.000 1.596 109 M HN 0.576 nan 8.290 nan 0.000 0.439 110 L N 4.059 125.058 121.223 -0.374 0.000 2.728 110 L HA 0.300 4.439 4.340 -0.336 0.000 0.238 110 L C 0.012 176.761 176.870 -0.201 0.000 1.143 110 L CA -0.254 54.416 54.840 -0.283 0.000 0.937 110 L CB -0.589 41.102 42.059 -0.613 0.000 1.225 110 L HN 0.751 nan 8.230 nan 0.000 0.507 111 N N -0.940 117.709 118.700 -0.085 0.000 2.966 111 N HA 0.594 5.132 4.740 -0.336 0.000 0.314 111 N C -0.584 175.082 175.510 0.261 0.000 1.397 111 N CA -1.015 52.053 53.050 0.031 0.000 0.776 111 N CB 1.277 39.753 38.487 -0.018 0.000 1.576 111 N HN -0.127 nan 8.380 nan 0.000 0.592 112 R N -0.467 120.178 120.500 0.242 0.000 2.832 112 R HA 0.404 4.542 4.340 -0.336 0.000 0.271 112 R C 0.504 176.954 176.300 0.250 0.000 0.996 112 R CA -0.971 55.322 56.100 0.322 0.000 0.977 112 R CB 1.922 32.357 30.300 0.225 0.000 1.168 112 R HN 0.372 nan 8.270 nan 0.000 0.482 113 V N 1.209 121.284 119.914 0.268 0.000 2.392 113 V HA -0.157 3.762 4.120 -0.336 0.000 0.249 113 V C 0.957 177.124 176.094 0.123 0.000 1.059 113 V CA 1.658 64.067 62.300 0.183 0.000 1.051 113 V CB -0.232 31.665 31.823 0.123 0.000 0.658 113 V HN 0.625 nan 8.190 nan 0.000 0.455 114 M N 0.047 119.718 119.600 0.117 0.000 2.151 114 M HA 0.397 4.675 4.480 -0.336 0.000 0.290 114 M C -1.288 175.068 176.300 0.094 0.000 0.965 114 M CA -0.150 55.204 55.300 0.090 0.000 0.930 114 M CB 1.764 34.404 32.600 0.066 0.000 1.560 114 M HN 0.128 nan 8.290 nan 0.000 0.438 115 E N 3.605 123.860 120.200 0.092 0.000 2.182 115 E HA 0.418 4.567 4.350 -0.336 0.000 0.258 115 E C -0.045 176.604 176.600 0.081 0.000 0.879 115 E CA -0.147 56.307 56.400 0.090 0.000 0.754 115 E CB 1.573 31.329 29.700 0.094 0.000 1.162 115 E HN 0.757 nan 8.360 nan 0.000 0.419 116 K N 1.921 122.364 120.400 0.070 0.000 3.129 116 K HA -0.206 3.912 4.320 -0.336 0.000 0.273 116 K C 0.726 177.358 176.600 0.054 0.000 1.123 116 K CA 1.386 57.709 56.287 0.060 0.000 0.800 116 K CB -2.750 29.788 32.500 0.063 0.000 1.238 116 K HN 1.357 nan 8.250 nan 0.000 0.492 117 G N -2.561 106.271 108.800 0.053 0.000 2.137 117 G HA2 0.100 3.858 3.960 -0.336 0.000 0.237 117 G HA3 0.100 3.858 3.960 -0.336 0.000 0.237 117 G C 0.113 175.042 174.900 0.048 0.000 1.002 117 G CA 1.063 46.190 45.100 0.045 0.000 0.702 117 G HN 2.197 nan 8.290 nan 0.000 0.515 118 S N -0.805 114.930 115.700 0.060 0.000 2.538 118 S HA 0.694 4.962 4.470 -0.336 0.000 0.288 118 S C 0.154 174.796 174.600 0.070 0.000 1.108 118 S CA -0.768 57.470 58.200 0.065 0.000 0.971 118 S CB 0.972 64.220 63.200 0.080 0.000 1.041 118 S HN 0.628 nan 8.310 nan 0.000 0.483 119 L N 5.326 126.583 121.223 0.057 0.000 2.456 119 L HA 0.306 4.444 4.340 -0.336 0.000 0.277 119 L C 1.062 177.969 176.870 0.061 0.000 1.124 119 L CA -0.197 54.673 54.840 0.051 0.000 0.880 119 L CB 0.362 42.437 42.059 0.028 0.000 1.192 119 L HN 0.609 nan 8.230 nan 0.000 0.463 120 K N 1.633 122.082 120.400 0.082 0.000 2.354 120 K HA 0.225 4.343 4.320 -0.336 0.000 0.194 120 K C -0.114 176.533 176.600 0.078 0.000 1.045 120 K CA 0.238 56.586 56.287 0.102 0.000 1.026 120 K CB 0.625 33.201 32.500 0.126 0.000 0.866 120 K HN 0.579 nan 8.250 nan 0.000 0.530 121 C N 0.108 119.458 119.300 0.083 0.000 3.241 121 C HA 0.696 4.954 4.460 -0.336 0.000 0.348 121 C C -0.964 174.081 174.990 0.093 0.000 1.180 121 C CA -0.906 58.169 59.018 0.094 0.000 1.273 121 C CB 1.111 28.977 27.740 0.209 0.000 1.620 121 C HN 0.440 nan 8.230 nan 0.000 0.510 122 A N 2.720 125.588 122.820 0.080 0.000 2.286 122 A HA 0.609 4.727 4.320 -0.336 0.000 0.286 122 A C -0.145 177.503 177.584 0.107 0.000 1.097 122 A CA -0.057 52.021 52.037 0.068 0.000 0.821 122 A CB 0.431 19.458 19.000 0.045 0.000 1.076 122 A HN 0.935 nan 8.150 nan 0.000 0.490 123 Q N 1.127 120.900 119.800 -0.044 0.000 2.664 123 Q HA 0.232 4.370 4.340 -0.336 0.000 0.223 123 Q C -0.118 175.797 176.000 -0.141 0.000 1.298 123 Q CA 0.272 55.893 55.803 -0.302 0.000 0.965 123 Q CB -0.623 27.902 28.738 -0.354 0.000 1.510 123 Q HN 0.719 nan 8.270 nan 0.000 0.567 124 Y N 0.992 121.303 120.300 0.018 0.000 2.546 124 Y HA 0.259 4.629 4.550 -0.299 0.000 0.287 124 Y C -0.347 175.894 175.900 0.568 0.000 1.158 124 Y CA -0.988 57.290 58.100 0.296 0.000 1.307 124 Y CB -0.281 38.254 38.460 0.126 0.000 1.036 124 Y HN 0.403 nan 8.280 nan 0.000 0.532 125 W N 0.998 122.226 121.300 -0.120 0.000 2.781 125 W HA 0.768 5.226 4.660 -0.336 0.000 0.345 125 W C -3.111 173.342 176.519 -0.109 0.000 1.085 125 W CA -3.261 54.023 57.345 -0.102 0.000 1.198 125 W CB 0.853 30.103 29.460 -0.351 0.000 1.423 125 W HN -0.340 nan 8.180 nan 0.000 0.532 126 P HA 0.082 nan 4.420 nan 0.000 0.276 126 P C -0.263 176.956 177.300 -0.136 0.000 1.230 126 P CA 0.268 63.276 63.100 -0.153 0.000 0.776 126 P CB 1.867 33.518 31.700 -0.082 0.000 0.888 127 Q N 1.355 121.033 119.800 -0.203 0.000 2.302 127 Q HA 0.036 4.174 4.340 -0.336 0.000 0.202 127 Q C 0.288 176.267 176.000 -0.035 0.000 0.936 127 Q CA 1.029 56.764 55.803 -0.113 0.000 0.886 127 Q CB 0.196 28.837 28.738 -0.163 0.000 0.986 127 Q HN 0.483 nan 8.270 nan 0.000 0.487 128 K N 0.658 121.025 120.400 -0.054 0.000 2.324 128 K HA 0.103 4.221 4.320 -0.336 0.000 0.253 128 K C 0.369 176.948 176.600 -0.035 0.000 0.932 128 K CA -0.330 55.935 56.287 -0.036 0.000 0.799 128 K CB 1.518 33.990 32.500 -0.046 0.000 1.154 128 K HN -0.003 nan 8.250 nan 0.000 0.425 129 E N 2.067 122.254 120.200 -0.022 0.000 2.204 129 E HA -0.213 3.935 4.350 -0.336 0.000 0.195 129 E C 0.234 176.813 176.600 -0.035 0.000 0.990 129 E CA 1.544 57.929 56.400 -0.024 0.000 0.821 129 E CB 0.052 29.743 29.700 -0.015 0.000 0.750 129 E HN 0.579 nan 8.360 nan 0.000 0.477 130 E N 0.936 121.114 120.200 -0.037 0.000 2.435 130 E HA 0.040 4.188 4.350 -0.336 0.000 0.195 130 E C 0.339 176.907 176.600 -0.054 0.000 1.029 130 E CA 0.523 56.898 56.400 -0.041 0.000 0.865 130 E CB 0.132 29.810 29.700 -0.036 0.000 0.833 130 E HN -0.010 nan 8.360 nan 0.000 0.510 131 K N 2.246 122.607 120.400 -0.064 0.000 2.533 131 K HA 0.165 4.284 4.320 -0.336 0.000 0.207 131 K C -0.766 175.773 176.600 -0.101 0.000 1.052 131 K CA -0.246 55.992 56.287 -0.083 0.000 1.030 131 K CB 0.657 33.105 32.500 -0.087 0.000 1.522 131 K HN 0.105 nan 8.250 nan 0.000 0.543 132 E N 1.058 121.196 120.200 -0.104 0.000 2.392 132 E HA 0.225 4.373 4.350 -0.336 0.000 0.256 132 E C 0.089 176.578 176.600 -0.186 0.000 1.145 132 E CA -0.025 56.298 56.400 -0.127 0.000 0.929 132 E CB 0.621 30.254 29.700 -0.113 0.000 0.998 132 E HN 0.207 nan 8.360 nan 0.000 0.442 133 M N 1.434 120.885 119.600 -0.248 0.000 2.227 133 M HA 0.422 4.700 4.480 -0.336 0.000 0.335 133 M C -0.792 175.163 176.300 -0.575 0.000 1.053 133 M CA -0.372 54.663 55.300 -0.442 0.000 0.973 133 M CB 1.123 33.408 32.600 -0.525 0.000 1.623 133 M HN 0.351 nan 8.290 nan 0.000 0.434 134 I N 3.087 123.312 120.570 -0.574 0.000 2.362 134 I HA 0.337 4.306 4.170 -0.336 0.000 0.289 134 I C -1.137 174.649 176.117 -0.551 0.000 0.994 134 I CA -0.363 60.678 61.300 -0.432 0.000 1.158 134 I CB 1.164 39.031 38.000 -0.223 0.000 1.315 134 I HN 0.557 nan 8.210 nan 0.000 0.451 135 F N 5.224 125.147 119.950 -0.046 0.000 2.309 135 F HA 0.299 4.640 4.527 -0.310 0.000 0.366 135 F C 1.463 177.243 175.800 -0.033 0.000 1.104 135 F CA -0.429 57.559 58.000 -0.021 0.000 1.179 135 F CB 0.343 39.356 39.000 0.022 0.000 1.437 135 F HN 0.529 nan 8.300 nan 0.000 0.528 136 E N 1.135 121.366 120.200 0.051 0.000 2.160 136 E HA -0.244 3.904 4.350 -0.336 0.000 0.195 136 E C 1.723 178.350 176.600 0.044 0.000 0.991 136 E CA 1.548 57.962 56.400 0.024 0.000 0.810 136 E CB -0.008 29.689 29.700 -0.006 0.000 0.742 136 E HN 0.688 nan 8.360 nan 0.000 0.466 137 D N 0.112 120.554 120.400 0.070 0.000 2.144 137 D HA -0.141 4.297 4.640 -0.336 0.000 0.200 137 D C 1.777 178.117 176.300 0.066 0.000 0.978 137 D CA 1.840 55.877 54.000 0.062 0.000 0.833 137 D CB -0.411 40.420 40.800 0.052 0.000 0.961 137 D HN 0.236 nan 8.370 nan 0.000 0.470 138 T N -3.823 110.778 114.554 0.078 0.000 3.044 138 T HA 0.113 4.262 4.350 -0.336 0.000 0.260 138 T C 0.666 175.370 174.700 0.006 0.000 1.019 138 T CA -0.021 62.110 62.100 0.052 0.000 0.921 138 T CB -0.526 68.377 68.868 0.059 0.000 1.053 138 T HN 0.296 nan 8.240 nan 0.000 0.533 139 N N 0.815 119.526 118.700 0.017 0.000 2.738 139 N HA -0.123 4.415 4.740 -0.336 0.000 0.249 139 N C -1.118 174.349 175.510 -0.072 0.000 1.047 139 N CA 0.057 53.090 53.050 -0.028 0.000 0.707 139 N CB -0.999 37.459 38.487 -0.049 0.000 0.937 139 N HN 0.529 nan 8.380 nan 0.000 0.545 140 L N 0.647 121.874 121.223 0.006 0.000 2.354 140 L HA 0.504 4.642 4.340 -0.336 0.000 0.269 140 L C 0.060 176.968 176.870 0.063 0.000 1.005 140 L CA -0.671 54.164 54.840 -0.008 0.000 0.819 140 L CB 2.052 44.141 42.059 0.051 0.000 1.311 140 L HN 0.037 nan 8.230 nan 0.000 0.423 141 K N 2.686 123.070 120.400 -0.026 0.000 2.345 141 K HA 0.642 4.760 4.320 -0.336 0.000 0.255 141 K C -1.852 174.706 176.600 -0.069 0.000 0.934 141 K CA -0.697 55.553 56.287 -0.061 0.000 0.801 141 K CB 2.071 34.520 32.500 -0.084 0.000 1.137 141 K HN 0.381 nan 8.250 nan 0.000 0.424 142 L N 2.945 124.107 121.223 -0.101 0.000 2.381 142 L HA 0.506 4.644 4.340 -0.336 0.000 0.274 142 L C -1.405 175.388 176.870 -0.129 0.000 0.988 142 L CA 0.102 54.848 54.840 -0.155 0.000 0.824 142 L CB 2.216 44.129 42.059 -0.244 0.000 1.263 142 L HN 0.634 nan 8.230 nan 0.000 0.410 143 T N 5.074 119.567 114.554 -0.102 0.000 2.861 143 T HA 0.468 4.616 4.350 -0.336 0.000 0.287 143 T C -0.955 173.718 174.700 -0.044 0.000 1.003 143 T CA -0.422 61.637 62.100 -0.069 0.000 0.977 143 T CB 1.595 70.431 68.868 -0.053 0.000 0.996 143 T HN 0.517 nan 8.240 nan 0.000 0.448 144 L N 4.643 125.852 121.223 -0.023 0.000 2.313 144 L HA 0.325 4.463 4.340 -0.336 0.000 0.282 144 L C 0.614 177.483 176.870 -0.002 0.000 1.092 144 L CA -0.028 54.816 54.840 0.006 0.000 0.831 144 L CB -0.140 41.940 42.059 0.034 0.000 1.159 144 L HN 0.592 nan 8.230 nan 0.000 0.442 145 I N 2.302 122.871 120.570 -0.002 0.000 2.429 145 I HA 0.145 4.113 4.170 -0.336 0.000 0.247 145 I C 0.842 176.959 176.117 -0.000 0.000 1.099 145 I CA 1.058 62.356 61.300 -0.004 0.000 1.422 145 I CB -1.021 36.976 38.000 -0.004 0.000 1.112 145 I HN 0.790 nan 8.210 nan 0.000 0.430 146 S N 0.614 116.316 115.700 0.002 0.000 2.615 146 S HA 0.569 4.837 4.470 -0.336 0.000 0.268 146 S C -1.101 173.501 174.600 0.004 0.000 1.146 146 S CA -0.931 57.271 58.200 0.002 0.000 0.818 146 S CB 2.420 65.618 63.200 -0.002 0.000 1.111 146 S HN 0.314 nan 8.310 nan 0.000 0.465 147 E N -0.038 120.165 120.200 0.004 0.000 2.321 147 E HA 0.585 4.734 4.350 -0.336 0.000 0.278 147 E C -2.135 174.455 176.600 -0.016 0.000 0.902 147 E CA -0.716 55.685 56.400 0.002 0.000 0.758 147 E CB 1.898 31.617 29.700 0.033 0.000 1.213 147 E HN 0.454 nan 8.360 nan 0.000 0.426 148 D N 3.578 123.957 120.400 -0.036 0.000 2.460 148 D HA 0.308 4.746 4.640 -0.336 0.000 0.232 148 D C -0.924 175.304 176.300 -0.120 0.000 1.079 148 D CA -0.429 53.533 54.000 -0.063 0.000 0.864 148 D CB 0.674 41.444 40.800 -0.050 0.000 1.048 148 D HN 0.470 nan 8.370 nan 0.000 0.523 149 I N 3.987 124.489 120.570 -0.114 0.000 2.371 149 I HA 0.239 4.207 4.170 -0.336 0.000 0.290 149 I C 0.799 176.779 176.117 -0.227 0.000 1.028 149 I CA -0.487 60.719 61.300 -0.156 0.000 1.345 149 I CB 0.680 38.631 38.000 -0.082 0.000 1.407 149 I HN 0.058 nan 8.210 nan 0.000 0.501 150 K N 3.137 123.304 120.400 -0.388 0.000 2.316 150 K HA 0.371 4.489 4.320 -0.336 0.000 0.234 150 K C 1.079 177.514 176.600 -0.274 0.000 1.054 150 K CA -0.475 55.560 56.287 -0.420 0.000 0.879 150 K CB 1.457 33.440 32.500 -0.861 0.000 1.252 150 K HN 0.594 nan 8.250 nan 0.000 0.471 151 S N -0.253 115.371 115.700 -0.126 0.000 2.382 151 S HA -0.202 4.066 4.470 -0.336 0.000 0.228 151 S C 1.680 176.326 174.600 0.076 0.000 1.027 151 S CA 1.719 59.934 58.200 0.024 0.000 0.991 151 S CB -0.493 62.793 63.200 0.143 0.000 0.823 151 S HN 0.704 nan 8.310 nan 0.000 0.469 152 Y N -0.056 120.209 120.300 -0.058 0.000 2.527 152 Y HA 0.566 4.913 4.550 -0.337 0.000 0.247 152 Y C 0.198 176.017 175.900 -0.135 0.000 1.138 152 Y CA -1.554 56.497 58.100 -0.083 0.000 1.228 152 Y CB -0.034 38.372 38.460 -0.089 0.000 1.252 152 Y HN 0.415 nan 8.280 nan 0.000 0.531 153 Y N -1.480 118.444 120.300 -0.628 0.000 2.597 153 Y HA 0.843 5.190 4.550 -0.338 0.000 0.340 153 Y C -1.372 174.397 175.900 -0.217 0.000 1.097 153 Y CA -1.550 56.269 58.100 -0.468 0.000 1.037 153 Y CB 1.599 39.734 38.460 -0.542 0.000 1.305 153 Y HN -0.140 nan 8.280 nan 0.000 0.463 154 T N 2.393 116.932 114.554 -0.026 0.000 2.886 154 T HA 0.570 4.718 4.350 -0.336 0.000 0.292 154 T C -1.478 173.287 174.700 0.107 0.000 1.012 154 T CA -0.707 61.361 62.100 -0.053 0.000 0.982 154 T CB 1.704 70.565 68.868 -0.011 0.000 1.018 154 T HN 0.611 nan 8.240 nan 0.000 0.451 155 V N 4.154 124.084 119.914 0.026 0.000 2.384 155 V HA 0.548 4.466 4.120 -0.336 0.000 0.287 155 V C 0.009 176.054 176.094 -0.083 0.000 1.020 155 V CA -0.823 61.449 62.300 -0.047 0.000 0.850 155 V CB 1.374 33.196 31.823 -0.000 0.000 0.987 155 V HN 0.700 nan 8.190 nan 0.000 0.436 156 R N 3.217 123.647 120.500 -0.117 0.000 2.637 156 R HA 0.547 4.685 4.340 -0.336 0.000 0.291 156 R C -0.715 175.532 176.300 -0.088 0.000 0.963 156 R CA -0.696 55.370 56.100 -0.057 0.000 0.901 156 R CB 2.373 32.667 30.300 -0.009 0.000 1.160 156 R HN 0.692 nan 8.270 nan 0.000 0.457 157 Q N 3.588 123.358 119.800 -0.049 0.000 2.340 157 Q HA 0.386 4.524 4.340 -0.336 0.000 0.259 157 Q C -1.260 174.731 176.000 -0.015 0.000 0.964 157 Q CA -0.393 55.386 55.803 -0.040 0.000 0.900 157 Q CB 0.880 29.601 28.738 -0.027 0.000 1.228 157 Q HN 0.482 nan 8.270 nan 0.000 0.449 158 L N 2.520 123.739 121.223 -0.008 0.000 2.333 158 L HA 0.564 4.702 4.340 -0.336 0.000 0.269 158 L C -0.411 176.452 176.870 -0.011 0.000 1.010 158 L CA -0.775 54.057 54.840 -0.013 0.000 0.818 158 L CB 2.112 44.158 42.059 -0.021 0.000 1.306 158 L HN 0.606 nan 8.230 nan 0.000 0.430 159 E N 2.276 122.460 120.200 -0.027 0.000 2.129 159 E HA 0.398 4.546 4.350 -0.336 0.000 0.268 159 E C -1.700 174.887 176.600 -0.022 0.000 0.900 159 E CA -0.828 55.570 56.400 -0.004 0.000 0.755 159 E CB 1.897 31.596 29.700 -0.001 0.000 1.117 159 E HN 0.320 nan 8.360 nan 0.000 0.410 160 L N 4.404 125.654 121.223 0.044 0.000 2.296 160 L HA 0.426 4.564 4.340 -0.336 0.000 0.286 160 L C -0.853 176.117 176.870 0.168 0.000 1.023 160 L CA -0.145 54.739 54.840 0.072 0.000 0.812 160 L CB 1.482 43.654 42.059 0.189 0.000 1.223 160 L HN 0.593 nan 8.230 nan 0.000 0.421 161 E N 3.669 123.875 120.200 0.010 0.000 2.234 161 E HA 0.243 4.391 4.350 -0.336 0.000 0.266 161 E C -1.225 175.187 176.600 -0.314 0.000 0.877 161 E CA -0.782 55.577 56.400 -0.068 0.000 0.758 161 E CB 1.365 31.041 29.700 -0.040 0.000 1.170 161 E HN 0.588 nan 8.360 nan 0.000 0.415 162 N N 4.879 123.255 118.700 -0.539 0.000 2.408 162 N HA 0.107 4.645 4.740 -0.336 0.000 0.257 162 N C 0.748 176.095 175.510 -0.272 0.000 1.064 162 N CA 0.033 52.698 53.050 -0.642 0.000 0.952 162 N CB 0.818 38.790 38.487 -0.859 0.000 1.093 162 N HN 0.622 nan 8.380 nan 0.000 0.490 163 L N 2.253 123.355 121.223 -0.201 0.000 2.376 163 L HA -0.056 4.082 4.340 -0.336 0.000 0.219 163 L C 1.674 178.495 176.870 -0.082 0.000 1.133 163 L CA 0.780 55.553 54.840 -0.112 0.000 0.816 163 L CB -0.164 41.842 42.059 -0.088 0.000 0.933 163 L HN 0.506 nan 8.230 nan 0.000 0.449 164 T N -1.955 112.543 114.554 -0.094 0.000 2.894 164 T HA -0.100 4.048 4.350 -0.336 0.000 0.258 164 T C 1.905 176.588 174.700 -0.028 0.000 1.043 164 T CA 1.684 63.752 62.100 -0.053 0.000 1.141 164 T CB -0.137 68.701 68.868 -0.050 0.000 0.873 164 T HN 0.469 nan 8.240 nan 0.000 0.449 165 T N -0.860 113.677 114.554 -0.029 0.000 3.014 165 T HA 0.173 4.321 4.350 -0.336 0.000 0.250 165 T C 0.949 175.665 174.700 0.028 0.000 1.060 165 T CA 0.149 62.260 62.100 0.020 0.000 1.040 165 T CB -0.141 68.770 68.868 0.073 0.000 0.971 165 T HN 0.379 nan 8.240 nan 0.000 0.497 166 Q N 0.188 119.988 119.800 0.000 0.000 2.424 166 Q HA -0.166 3.972 4.340 -0.336 0.000 0.234 166 Q C -0.121 175.913 176.000 0.058 0.000 0.748 166 Q CA 0.924 56.734 55.803 0.012 0.000 1.286 166 Q CB -1.643 27.103 28.738 0.013 0.000 1.494 166 Q HN 0.802 nan 8.270 nan 0.000 0.683 167 E N 0.752 121.021 120.200 0.115 0.000 2.338 167 E HA 0.203 4.351 4.350 -0.336 0.000 0.272 167 E C -0.630 176.149 176.600 0.299 0.000 1.029 167 E CA 0.332 56.873 56.400 0.234 0.000 0.872 167 E CB 0.836 30.772 29.700 0.393 0.000 1.015 167 E HN 0.012 nan 8.360 nan 0.000 0.417 168 T N 4.602 119.297 114.554 0.234 0.000 2.823 168 T HA 0.503 4.652 4.350 -0.336 0.000 0.279 168 T C -0.549 174.263 174.700 0.187 0.000 0.998 168 T CA -0.573 61.648 62.100 0.203 0.000 0.994 168 T CB 0.945 69.875 68.868 0.103 0.000 0.960 168 T HN 0.404 nan 8.240 nan 0.000 0.448 169 R N 1.492 122.110 120.500 0.196 0.000 2.673 169 R HA 0.362 4.500 4.340 -0.336 0.000 0.281 169 R C -0.899 175.446 176.300 0.075 0.000 0.991 169 R CA -0.827 55.330 56.100 0.094 0.000 0.896 169 R CB 2.366 32.678 30.300 0.021 0.000 1.201 169 R HN 0.592 nan 8.270 nan 0.000 0.457 170 E N 3.863 124.081 120.200 0.031 0.000 2.167 170 E HA 0.228 4.376 4.350 -0.336 0.000 0.284 170 E C -0.657 175.951 176.600 0.014 0.000 1.016 170 E CA -0.487 55.926 56.400 0.021 0.000 0.817 170 E CB 0.740 30.446 29.700 0.010 0.000 1.080 170 E HN 0.281 nan 8.360 nan 0.000 0.397 171 I N 5.854 126.449 120.570 0.043 0.000 2.433 171 I HA 0.282 4.250 4.170 -0.336 0.000 0.292 171 I C -0.165 175.980 176.117 0.046 0.000 1.001 171 I CA -0.789 60.561 61.300 0.084 0.000 1.119 171 I CB 1.245 39.378 38.000 0.220 0.000 1.289 171 I HN 0.570 nan 8.210 nan 0.000 0.438 172 L N 5.598 126.823 121.223 0.004 0.000 2.289 172 L HA 0.387 4.525 4.340 -0.336 0.000 0.285 172 L C 0.132 176.870 176.870 -0.219 0.000 1.049 172 L CA -0.457 54.272 54.840 -0.185 0.000 0.804 172 L CB 1.046 42.943 42.059 -0.269 0.000 1.195 172 L HN 0.522 nan 8.230 nan 0.000 0.428 173 H N 4.343 123.157 119.070 -0.427 0.000 2.595 173 H HA 0.325 4.671 4.556 -0.350 0.000 0.313 173 H C -1.450 173.618 175.328 -0.432 0.000 1.023 173 H CA -0.630 55.240 56.048 -0.296 0.000 1.218 173 H CB 0.876 30.510 29.762 -0.214 0.000 1.403 173 H HN 0.378 nan 8.280 nan 0.000 0.477 174 F N 4.809 124.623 119.950 -0.228 0.000 2.313 174 F HA 0.171 4.487 4.527 -0.353 0.000 0.369 174 F C 0.613 176.431 175.800 0.032 0.000 1.109 174 F CA -0.506 57.454 58.000 -0.066 0.000 1.132 174 F CB 0.457 39.338 39.000 -0.198 0.000 1.291 174 F HN 0.531 nan 8.300 nan 0.000 0.496 175 H N 3.958 123.091 119.070 0.106 0.000 2.623 175 H HA 0.205 4.564 4.556 -0.328 0.000 0.299 175 H C -1.240 174.188 175.328 0.167 0.000 1.052 175 H CA -0.830 55.232 56.048 0.023 0.000 1.231 175 H CB 0.676 30.375 29.762 -0.103 0.000 1.389 175 H HN 0.676 nan 8.280 nan 0.000 0.469 176 Y N 4.905 125.244 120.300 0.066 0.000 2.404 176 Y HA -0.006 4.340 4.550 -0.340 0.000 0.344 176 Y C 1.245 177.112 175.900 -0.054 0.000 0.995 176 Y CA 0.022 57.987 58.100 -0.224 0.000 1.201 176 Y CB 0.914 39.090 38.460 -0.473 0.000 1.151 176 Y HN 0.726 nan 8.280 nan 0.000 0.517 177 T N -1.867 112.703 114.554 0.026 0.000 3.060 177 T HA -0.024 4.124 4.350 -0.336 0.000 0.249 177 T C 0.955 175.757 174.700 0.170 0.000 1.079 177 T CA 0.669 62.757 62.100 -0.020 0.000 1.013 177 T CB -0.150 68.596 68.868 -0.204 0.000 0.975 177 T HN 0.660 nan 8.240 nan 0.000 0.518 178 T N -2.870 111.899 114.554 0.358 0.000 3.182 178 T HA 0.241 4.389 4.350 -0.336 0.000 0.277 178 T C -0.418 174.491 174.700 0.348 0.000 1.013 178 T CA -0.780 61.509 62.100 0.314 0.000 0.900 178 T CB -0.292 68.733 68.868 0.261 0.000 1.098 178 T HN 0.362 nan 8.240 nan 0.000 0.543 179 W N 5.276 126.647 121.300 0.118 0.000 2.317 179 W HA 0.452 4.916 4.660 -0.326 0.000 0.327 179 W C -2.732 173.730 176.519 -0.095 0.000 1.036 179 W CA -3.377 53.884 57.345 -0.139 0.000 1.419 179 W CB 1.076 30.266 29.460 -0.450 0.000 1.253 179 W HN 0.096 nan 8.180 nan 0.000 0.392 180 P HA 0.021 nan 4.420 nan 0.000 0.274 180 P C -0.110 177.228 177.300 0.064 0.000 1.237 180 P CA -0.032 63.148 63.100 0.133 0.000 0.793 180 P CB 1.206 32.973 31.700 0.112 0.000 0.977 181 D N 1.206 121.620 120.400 0.025 0.000 2.425 181 D HA -0.065 4.373 4.640 -0.336 0.000 0.247 181 D C 0.113 176.470 176.300 0.095 0.000 1.147 181 D CA -0.289 53.669 54.000 -0.069 0.000 0.879 181 D CB -0.292 40.515 40.800 0.012 0.000 1.179 181 D HN 0.376 nan 8.370 nan 0.000 0.456 182 F N 0.059 119.970 119.950 -0.065 0.000 3.057 182 F HA -0.167 4.163 4.527 -0.329 0.000 0.287 182 F C 1.149 176.936 175.800 -0.022 0.000 0.834 182 F CA 0.996 58.965 58.000 -0.052 0.000 1.147 182 F CB -1.511 37.461 39.000 -0.047 0.000 1.245 182 F HN 0.668 nan 8.300 nan 0.000 0.509 183 G N -0.691 108.184 108.800 0.125 0.000 3.016 183 G HA2 0.798 4.556 3.960 -0.336 0.000 0.270 183 G HA3 0.798 4.556 3.960 -0.336 0.000 0.270 183 G C -0.653 174.327 174.900 0.132 0.000 1.352 183 G CA -0.160 45.005 45.100 0.107 0.000 1.060 183 G HN 0.680 nan 8.290 nan 0.000 0.538 184 V N -3.096 116.742 119.914 -0.128 0.000 3.074 184 V HA 0.790 4.708 4.120 -0.336 0.000 0.314 184 V C -2.770 172.710 176.094 -1.024 0.000 1.117 184 V CA -2.427 59.508 62.300 -0.609 0.000 1.014 184 V CB 1.662 33.119 31.823 -0.610 0.000 1.057 184 V HN 0.531 nan 8.190 nan 0.000 0.438 185 P HA 0.306 nan 4.420 nan 0.000 0.273 185 P C 0.269 177.201 177.300 -0.614 0.000 1.250 185 P CA -0.133 62.240 63.100 -1.212 0.000 0.793 185 P CB 0.580 31.518 31.700 -1.270 0.000 1.011 186 E N -0.415 119.607 120.200 -0.297 0.000 2.085 186 E HA -0.084 4.064 4.350 -0.336 0.000 0.194 186 E C 0.469 177.033 176.600 -0.060 0.000 0.994 186 E CA 1.323 57.635 56.400 -0.147 0.000 0.801 186 E CB -0.210 29.419 29.700 -0.118 0.000 0.743 186 E HN 0.522 nan 8.360 nan 0.000 0.453 187 S N -2.878 112.817 115.700 -0.008 0.000 2.587 187 S HA 0.344 4.612 4.470 -0.336 0.000 0.269 187 S C -2.599 172.116 174.600 0.192 0.000 1.154 187 S CA -1.376 56.879 58.200 0.092 0.000 0.824 187 S CB 1.690 64.891 63.200 0.003 0.000 1.118 187 S HN -0.298 nan 8.310 nan 0.000 0.462 188 P HA 0.063 nan 4.420 nan 0.000 0.218 188 P C 1.580 178.791 177.300 -0.148 0.000 1.149 188 P CA 1.874 64.901 63.100 -0.122 0.000 0.817 188 P CB -0.136 31.365 31.700 -0.332 0.000 0.785 189 A N 0.157 122.881 122.820 -0.160 0.000 1.902 189 A HA -0.199 3.919 4.320 -0.336 0.000 0.217 189 A C 2.374 179.883 177.584 -0.125 0.000 1.181 189 A CA 2.356 54.262 52.037 -0.218 0.000 0.623 189 A CB -1.600 17.399 19.000 -0.002 0.000 0.818 189 A HN 0.336 nan 8.150 nan 0.000 0.443 190 S N -1.223 114.428 115.700 -0.080 0.000 2.383 190 S HA -0.137 4.131 4.470 -0.336 0.000 0.227 190 S C 1.835 176.519 174.600 0.141 0.000 1.026 190 S CA 1.332 59.446 58.200 -0.144 0.000 0.981 190 S CB -0.689 62.207 63.200 -0.508 0.000 0.818 190 S HN 0.560 nan 8.310 nan 0.000 0.472 191 F N 2.485 122.474 119.950 0.064 0.000 2.084 191 F HA 0.190 4.512 4.527 -0.342 0.000 0.296 191 F C 1.897 177.788 175.800 0.151 0.000 1.111 191 F CA 1.085 59.193 58.000 0.180 0.000 1.224 191 F CB -0.467 38.602 39.000 0.116 0.000 0.991 191 F HN 0.129 nan 8.300 nan 0.000 0.471 192 L N 0.469 121.545 121.223 -0.245 0.000 2.131 192 L HA -0.241 3.897 4.340 -0.336 0.000 0.210 192 L C 2.486 179.245 176.870 -0.185 0.000 1.092 192 L CA 1.570 56.136 54.840 -0.456 0.000 0.759 192 L CB -0.968 40.404 42.059 -1.145 0.000 0.903 192 L HN 0.363 nan 8.230 nan 0.000 0.435 193 N N 0.201 118.859 118.700 -0.071 0.000 2.166 193 N HA -0.246 4.292 4.740 -0.336 0.000 0.186 193 N C 2.042 177.561 175.510 0.014 0.000 1.019 193 N CA 1.309 54.428 53.050 0.116 0.000 0.856 193 N CB 0.020 38.635 38.487 0.213 0.000 0.993 193 N HN 0.247 nan 8.380 nan 0.000 0.426 194 F N 1.554 121.374 119.950 -0.218 0.000 2.128 194 F HA -0.096 4.223 4.527 -0.345 0.000 0.295 194 F C 2.248 177.871 175.800 -0.295 0.000 1.100 194 F CA 0.661 58.425 58.000 -0.392 0.000 1.260 194 F CB -0.608 38.258 39.000 -0.224 0.000 1.009 194 F HN 0.006 nan 8.300 nan 0.000 0.476 195 L N -0.189 120.879 121.223 -0.259 0.000 2.042 195 L HA -0.209 3.930 4.340 -0.336 0.000 0.210 195 L C 1.964 178.523 176.870 -0.518 0.000 1.076 195 L CA 1.978 56.542 54.840 -0.461 0.000 0.749 195 L CB -1.254 40.365 42.059 -0.733 0.000 0.893 195 L HN 0.152 nan 8.230 nan 0.000 0.432 196 F N -0.389 119.374 119.950 -0.311 0.000 2.407 196 F HA -0.080 4.249 4.527 -0.329 0.000 0.299 196 F C 2.396 178.061 175.800 -0.225 0.000 1.097 196 F CA 1.205 59.075 58.000 -0.217 0.000 1.422 196 F CB -0.398 38.517 39.000 -0.142 0.000 1.067 196 F HN 0.096 nan 8.300 nan 0.000 0.539 197 K N 0.517 120.807 120.400 -0.184 0.000 2.103 197 K HA -0.058 4.060 4.320 -0.336 0.000 0.204 197 K C 1.832 178.184 176.600 -0.413 0.000 1.052 197 K CA 1.081 57.244 56.287 -0.207 0.000 0.945 197 K CB -0.458 31.896 32.500 -0.243 0.000 0.722 197 K HN 0.094 nan 8.250 nan 0.000 0.443 198 V N 0.884 120.336 119.914 -0.771 0.000 2.427 198 V HA -0.158 3.760 4.120 -0.336 0.000 0.248 198 V C 2.288 178.076 176.094 -0.511 0.000 1.051 198 V CA 1.797 63.451 62.300 -1.075 0.000 1.048 198 V CB -0.446 30.791 31.823 -0.976 0.000 0.666 198 V HN 0.278 nan 8.190 nan 0.000 0.456 199 R N 0.122 120.393 120.500 -0.381 0.000 2.066 199 R HA -0.142 3.996 4.340 -0.336 0.000 0.232 199 R C 2.254 178.493 176.300 -0.102 0.000 1.131 199 R CA 1.627 57.581 56.100 -0.244 0.000 0.955 199 R CB -0.276 29.821 30.300 -0.338 0.000 0.851 199 R HN 0.586 nan 8.270 nan 0.000 0.432 200 E N 0.304 120.470 120.200 -0.057 0.000 2.338 200 E HA -0.111 4.037 4.350 -0.336 0.000 0.197 200 E C 1.837 178.463 176.600 0.043 0.000 1.007 200 E CA 1.185 57.601 56.400 0.026 0.000 0.849 200 E CB 0.117 29.853 29.700 0.060 0.000 0.774 200 E HN 0.330 nan 8.360 nan 0.000 0.506 201 S N -0.810 114.910 115.700 0.034 0.000 2.461 201 S HA 0.047 4.315 4.470 -0.336 0.000 0.228 201 S C 1.761 176.429 174.600 0.114 0.000 1.005 201 S CA 0.600 58.872 58.200 0.120 0.000 0.942 201 S CB 0.254 63.623 63.200 0.281 0.000 0.776 201 S HN 0.351 nan 8.310 nan 0.000 0.514 202 G N 0.306 109.153 108.800 0.080 0.000 2.175 202 G HA2 -0.270 3.488 3.960 -0.336 0.000 0.244 202 G HA3 -0.270 3.488 3.960 -0.336 0.000 0.244 202 G C 0.925 175.923 174.900 0.164 0.000 0.982 202 G CA 0.414 45.584 45.100 0.116 0.000 0.641 202 G HN 0.561 nan 8.290 nan 0.000 0.527 203 S N -0.314 115.450 115.700 0.107 0.000 2.447 203 S HA 0.105 4.373 4.470 -0.336 0.000 0.233 203 S C 1.958 176.606 174.600 0.080 0.000 1.006 203 S CA 1.187 59.443 58.200 0.092 0.000 0.957 203 S CB -0.073 63.217 63.200 0.151 0.000 0.773 203 S HN 0.475 nan 8.310 nan 0.000 0.507 204 L N 1.223 122.467 121.223 0.034 0.000 2.607 204 L HA 0.202 4.340 4.340 -0.336 0.000 0.228 204 L C 0.266 177.126 176.870 -0.016 0.000 1.123 204 L CA -0.159 54.675 54.840 -0.010 0.000 0.890 204 L CB 0.053 42.076 42.059 -0.059 0.000 1.103 204 L HN 0.055 nan 8.230 nan 0.000 0.468 205 S N 1.431 117.158 115.700 0.045 0.000 2.549 205 S HA 0.086 4.354 4.470 -0.336 0.000 0.283 205 S C -1.233 173.340 174.600 -0.045 0.000 1.320 205 S CA -0.866 57.329 58.200 -0.008 0.000 1.058 205 S CB 0.762 63.949 63.200 -0.022 0.000 0.882 205 S HN 0.112 nan 8.310 nan 0.000 0.498 206 P HA -0.026 nan 4.420 nan 0.000 0.234 206 P C 0.374 177.611 177.300 -0.106 0.000 1.167 206 P CA 0.688 63.736 63.100 -0.086 0.000 0.763 206 P CB 0.257 31.907 31.700 -0.082 0.000 0.835 207 E N -1.024 119.070 120.200 -0.177 0.000 2.274 207 E HA -0.051 4.097 4.350 -0.336 0.000 0.194 207 E C 0.511 176.952 176.600 -0.265 0.000 0.996 207 E CA 0.758 57.008 56.400 -0.250 0.000 0.840 207 E CB -0.459 29.027 29.700 -0.357 0.000 0.772 207 E HN 0.569 nan 8.360 nan 0.000 0.491 208 H N -1.669 117.370 119.070 -0.051 0.000 2.630 208 H HA 0.569 4.924 4.556 -0.335 0.000 0.343 208 H C 0.610 175.897 175.328 -0.069 0.000 1.232 208 H CA -0.743 55.271 56.048 -0.058 0.000 1.294 208 H CB 1.124 30.860 29.762 -0.042 0.000 1.746 208 H HN 0.109 nan 8.280 nan 0.000 0.593 209 G N 0.135 108.980 108.800 0.076 0.000 2.616 209 G HA2 0.256 4.014 3.960 -0.336 0.000 0.268 209 G HA3 0.256 4.014 3.960 -0.336 0.000 0.268 209 G C -2.405 172.486 174.900 -0.016 0.000 1.213 209 G CA -1.156 43.939 45.100 -0.008 0.000 0.926 209 G HN 0.342 nan 8.290 nan 0.000 0.523 210 P HA 0.137 nan 4.420 nan 0.000 0.268 210 P C 0.132 177.418 177.300 -0.023 0.000 1.205 210 P CA -0.439 62.625 63.100 -0.060 0.000 0.771 210 P CB 1.054 32.711 31.700 -0.072 0.000 0.858 211 V N 4.814 124.738 119.914 0.016 0.000 2.655 211 V HA 0.026 3.944 4.120 -0.336 0.000 0.300 211 V C -0.132 176.011 176.094 0.082 0.000 1.044 211 V CA -0.008 62.336 62.300 0.074 0.000 1.095 211 V CB 0.707 32.616 31.823 0.144 0.000 0.952 211 V HN 0.162 nan 8.190 nan 0.000 0.485 212 V N 7.629 127.568 119.914 0.041 0.000 2.406 212 V HA 0.341 4.259 4.120 -0.336 0.000 0.272 212 V C -0.032 176.108 176.094 0.077 0.000 1.043 212 V CA -0.238 62.068 62.300 0.011 0.000 0.915 212 V CB 1.310 33.055 31.823 -0.131 0.000 0.988 212 V HN 0.649 nan 8.190 nan 0.000 0.466 213 V N 5.898 125.851 119.914 0.066 0.000 2.448 213 V HA 0.645 4.563 4.120 -0.336 0.000 0.295 213 V C -0.422 175.690 176.094 0.030 0.000 1.025 213 V CA -0.583 61.706 62.300 -0.018 0.000 0.859 213 V CB 1.554 33.343 31.823 -0.057 0.000 0.988 213 V HN 1.171 nan 8.190 nan 0.000 0.431 214 H N 2.766 121.770 119.070 -0.111 0.000 3.008 214 H HA 0.965 5.309 4.556 -0.353 0.000 0.354 214 H C -0.449 174.780 175.328 -0.165 0.000 1.252 214 H CA 0.003 55.984 56.048 -0.113 0.000 1.117 214 H CB 1.952 31.673 29.762 -0.069 0.000 1.857 214 H HN 0.766 nan 8.280 nan 0.000 0.547 215 A N 0.655 123.426 122.820 -0.081 0.000 4.106 215 A HA 0.517 4.635 4.320 -0.336 0.000 0.175 215 A C 1.079 178.698 177.584 0.058 0.000 0.668 215 A CA 0.058 51.995 52.037 -0.166 0.000 0.819 215 A CB 0.293 19.109 19.000 -0.307 0.000 1.738 215 A HN 0.657 nan 8.150 nan 0.000 0.848 216 S N -1.570 114.133 115.700 0.005 0.000 2.371 216 S HA 0.179 4.447 4.470 -0.336 0.000 0.221 216 S C 1.762 176.481 174.600 0.198 0.000 1.036 216 S CA 1.751 60.024 58.200 0.123 0.000 0.965 216 S CB -0.314 62.985 63.200 0.165 0.000 0.845 216 S HN 1.267 nan 8.310 nan 0.000 0.475 217 A N -0.422 122.490 122.820 0.153 0.000 2.115 217 A HA 0.533 4.651 4.320 -0.336 0.000 0.211 217 A C 1.540 179.150 177.584 0.043 0.000 1.169 217 A CA 0.881 53.024 52.037 0.177 0.000 0.787 217 A CB -0.676 18.364 19.000 0.067 0.000 0.858 217 A HN 1.330 nan 8.150 nan 0.000 0.474 218 G N -0.065 108.718 108.800 -0.027 0.000 2.212 218 G HA2 -0.260 3.498 3.960 -0.336 0.000 0.255 218 G HA3 -0.260 3.498 3.960 -0.336 0.000 0.255 218 G C 0.602 175.458 174.900 -0.073 0.000 1.062 218 G CA 0.832 45.903 45.100 -0.048 0.000 0.815 218 G HN 1.335 nan 8.290 nan 0.000 0.497 219 I N -4.879 115.626 120.570 -0.108 0.000 4.399 219 I HA 0.458 4.426 4.170 -0.336 0.000 0.301 219 I C 2.029 178.077 176.117 -0.115 0.000 1.198 219 I CA 0.833 62.081 61.300 -0.087 0.000 1.315 219 I CB -0.402 37.567 38.000 -0.051 0.000 1.452 219 I HN 0.057 nan 8.210 nan 0.000 0.457 220 G N 1.791 110.469 108.800 -0.205 0.000 2.496 220 G HA2 -0.069 3.689 3.960 -0.336 0.000 0.214 220 G HA3 -0.069 3.689 3.960 -0.336 0.000 0.214 220 G C 1.698 176.425 174.900 -0.288 0.000 1.234 220 G CA 0.632 45.587 45.100 -0.242 0.000 0.807 220 G HN 0.236 nan 8.290 nan 0.000 0.543 221 R N 0.356 120.554 120.500 -0.503 0.000 2.115 221 R HA 0.063 4.202 4.340 -0.336 0.000 0.226 221 R C 2.981 178.940 176.300 -0.569 0.000 1.100 221 R CA 1.144 56.738 56.100 -0.842 0.000 0.980 221 R CB -0.183 29.246 30.300 -1.451 0.000 0.875 221 R HN 0.287 nan 8.270 nan 0.000 0.445 222 S N 0.020 115.502 115.700 -0.363 0.000 2.383 222 S HA -0.082 4.187 4.470 -0.336 0.000 0.227 222 S C 2.006 176.575 174.600 -0.051 0.000 1.026 222 S CA 1.279 59.368 58.200 -0.185 0.000 0.981 222 S CB -0.277 62.830 63.200 -0.154 0.000 0.818 222 S HN 0.604 nan 8.310 nan 0.000 0.472 223 G N 1.310 110.073 108.800 -0.062 0.000 2.408 223 G HA2 -0.158 3.600 3.960 -0.336 0.000 0.217 223 G HA3 -0.158 3.600 3.960 -0.336 0.000 0.217 223 G C 1.413 176.333 174.900 0.034 0.000 1.150 223 G CA 1.390 46.486 45.100 -0.007 0.000 0.776 223 G HN 0.494 nan 8.290 nan 0.000 0.542 224 T N 0.690 115.279 114.554 0.058 0.000 2.777 224 T HA -0.094 4.054 4.350 -0.336 0.000 0.266 224 T C 1.924 176.739 174.700 0.192 0.000 1.040 224 T CA 1.025 63.198 62.100 0.122 0.000 1.141 224 T CB -0.280 68.722 68.868 0.225 0.000 0.868 224 T HN 0.251 nan 8.240 nan 0.000 0.444 225 F N 1.517 121.574 119.950 0.179 0.000 2.075 225 F HA -0.151 4.176 4.527 -0.333 0.000 0.297 225 F C 2.393 178.264 175.800 0.119 0.000 1.113 225 F CA 0.906 59.126 58.000 0.367 0.000 1.218 225 F CB -0.655 38.514 39.000 0.283 0.000 0.984 225 F HN 0.150 nan 8.300 nan 0.000 0.472 226 C N 0.101 119.404 119.300 0.005 0.000 2.440 226 C HA -0.087 4.171 4.460 -0.336 0.000 0.278 226 C C 2.626 177.474 174.990 -0.237 0.000 1.295 226 C CA 0.668 59.436 59.018 -0.417 0.000 1.738 226 C CB -1.436 25.922 27.740 -0.637 0.000 1.987 226 C HN 0.633 nan 8.230 nan 0.000 0.492 227 L N 1.992 123.166 121.223 -0.081 0.000 2.027 227 L HA 0.013 4.151 4.340 -0.336 0.000 0.206 227 L C 2.592 179.444 176.870 -0.031 0.000 1.074 227 L CA 2.306 57.131 54.840 -0.025 0.000 0.745 227 L CB -0.962 41.105 42.059 0.013 0.000 0.898 227 L HN 0.246 nan 8.230 nan 0.000 0.433 228 A N -0.853 121.952 122.820 -0.025 0.000 1.902 228 A HA -0.273 3.845 4.320 -0.336 0.000 0.217 228 A C 2.092 179.661 177.584 -0.024 0.000 1.181 228 A CA 1.903 53.942 52.037 0.003 0.000 0.623 228 A CB -1.005 18.068 19.000 0.121 0.000 0.818 228 A HN 0.569 nan 8.150 nan 0.000 0.443 229 D N -1.076 119.250 120.400 -0.123 0.000 2.097 229 D HA -0.105 4.333 4.640 -0.336 0.000 0.195 229 D C 1.972 178.259 176.300 -0.021 0.000 0.989 229 D CA 1.969 55.872 54.000 -0.163 0.000 0.827 229 D CB -0.160 40.472 40.800 -0.280 0.000 0.966 229 D HN 0.353 nan 8.370 nan 0.000 0.456 230 T N -0.987 113.593 114.554 0.043 0.000 2.746 230 T HA -0.151 3.997 4.350 -0.336 0.000 0.267 230 T C 2.205 176.930 174.700 0.041 0.000 1.039 230 T CA 1.181 63.334 62.100 0.088 0.000 1.142 230 T CB -0.650 68.295 68.868 0.128 0.000 0.866 230 T HN 0.283 nan 8.240 nan 0.000 0.444 231 C N 0.904 120.214 119.300 0.017 0.000 2.435 231 C HA 0.119 4.377 4.460 -0.336 0.000 0.279 231 C C 2.650 177.652 174.990 0.019 0.000 1.321 231 C CA 0.306 59.327 59.018 0.006 0.000 1.752 231 C CB -1.353 26.369 27.740 -0.030 0.000 1.959 231 C HN 0.516 nan 8.230 nan 0.000 0.500 232 L N -0.197 121.044 121.223 0.029 0.000 2.179 232 L HA -0.059 4.079 4.340 -0.336 0.000 0.208 232 L C 2.442 179.351 176.870 0.065 0.000 1.096 232 L CA 1.036 55.917 54.840 0.068 0.000 0.779 232 L CB -0.420 41.699 42.059 0.100 0.000 0.922 232 L HN 0.366 nan 8.230 nan 0.000 0.443 233 L N -0.633 120.611 121.223 0.035 0.000 2.109 233 L HA -0.195 3.943 4.340 -0.336 0.000 0.207 233 L C 2.431 179.318 176.870 0.028 0.000 1.086 233 L CA 1.046 55.902 54.840 0.026 0.000 0.760 233 L CB -0.288 41.777 42.059 0.009 0.000 0.910 233 L HN 0.260 nan 8.230 nan 0.000 0.437 234 L N -0.284 120.956 121.223 0.029 0.000 2.093 234 L HA -0.190 3.948 4.340 -0.336 0.000 0.208 234 L C 2.433 179.319 176.870 0.027 0.000 1.085 234 L CA 1.195 56.051 54.840 0.027 0.000 0.755 234 L CB -0.331 41.745 42.059 0.028 0.000 0.904 234 L HN 0.419 nan 8.230 nan 0.000 0.435 235 M N -2.601 117.019 119.600 0.033 0.000 2.633 235 M HA 0.052 4.330 4.480 -0.336 0.000 0.226 235 M C 0.824 177.144 176.300 0.034 0.000 1.137 235 M CA 1.011 56.331 55.300 0.033 0.000 1.020 235 M CB -0.229 32.393 32.600 0.037 0.000 1.675 235 M HN -0.038 nan 8.290 nan 0.000 0.500 236 D N 1.885 122.305 120.400 0.033 0.000 2.463 236 D HA 0.000 4.439 4.640 -0.336 0.000 0.237 236 D C 1.711 178.020 176.300 0.014 0.000 1.013 236 D CA 0.998 55.015 54.000 0.027 0.000 0.910 236 D CB 0.376 41.200 40.800 0.040 0.000 1.080 236 D HN 0.607 nan 8.370 nan 0.000 0.498 237 K N -0.699 119.710 120.400 0.014 0.000 2.358 237 K HA 0.280 4.398 4.320 -0.336 0.000 0.200 237 K C 1.633 178.238 176.600 0.009 0.000 1.030 237 K CA -0.202 56.090 56.287 0.008 0.000 1.097 237 K CB 0.489 32.992 32.500 0.006 0.000 0.862 237 K HN -0.140 nan 8.250 nan 0.000 0.534 238 R N 1.131 121.639 120.500 0.012 0.000 2.275 238 R HA 0.131 4.269 4.340 -0.336 0.000 0.199 238 R C 0.110 176.416 176.300 0.010 0.000 0.989 238 R CA 0.124 56.231 56.100 0.012 0.000 1.016 238 R CB 0.123 30.433 30.300 0.016 0.000 0.918 238 R HN 0.059 nan 8.270 nan 0.000 0.473 239 K N 0.446 120.851 120.400 0.008 0.000 3.426 239 K HA -0.193 3.925 4.320 -0.336 0.000 0.315 239 K C -0.613 175.991 176.600 0.007 0.000 1.293 239 K CA 1.230 57.520 56.287 0.005 0.000 0.955 239 K CB -1.144 31.358 32.500 0.003 0.000 1.238 239 K HN 0.301 nan 8.250 nan 0.000 0.441 240 D N -0.701 119.706 120.400 0.011 0.000 2.328 240 D HA 0.228 4.666 4.640 -0.336 0.000 0.243 240 D C -2.148 174.161 176.300 0.016 0.000 1.324 240 D CA -1.528 52.479 54.000 0.013 0.000 0.966 240 D CB 1.393 42.202 40.800 0.014 0.000 1.324 240 D HN -0.192 nan 8.370 nan 0.000 0.549 241 P HA -0.115 nan 4.420 nan 0.000 0.217 241 P C 1.398 178.712 177.300 0.022 0.000 1.150 241 P CA 0.930 64.042 63.100 0.021 0.000 0.832 241 P CB 0.248 31.961 31.700 0.022 0.000 0.787 242 S N -0.914 114.800 115.700 0.023 0.000 2.555 242 S HA -0.071 4.197 4.470 -0.336 0.000 0.230 242 S C 1.757 176.374 174.600 0.028 0.000 0.978 242 S CA 0.955 59.172 58.200 0.028 0.000 0.934 242 S CB -1.372 61.846 63.200 0.030 0.000 0.766 242 S HN 0.228 nan 8.310 nan 0.000 0.533 243 S N 0.564 116.279 115.700 0.024 0.000 2.603 243 S HA 0.171 4.439 4.470 -0.336 0.000 0.220 243 S C 0.459 175.073 174.600 0.024 0.000 0.967 243 S CA -0.330 57.885 58.200 0.025 0.000 0.920 243 S CB -0.575 62.639 63.200 0.023 0.000 0.773 243 S HN 0.303 nan 8.310 nan 0.000 0.529 244 V N 3.175 123.100 119.914 0.019 0.000 2.439 244 V HA 0.282 4.200 4.120 -0.336 0.000 0.271 244 V C -0.106 175.990 176.094 0.004 0.000 1.040 244 V CA -0.428 61.879 62.300 0.012 0.000 1.002 244 V CB 0.662 32.487 31.823 0.003 0.000 1.000 244 V HN 0.310 nan 8.190 nan 0.000 0.477 245 D N 4.401 124.808 120.400 0.012 0.000 2.412 245 D HA 0.354 4.792 4.640 -0.336 0.000 0.224 245 D C 0.987 177.285 176.300 -0.003 0.000 1.093 245 D CA -0.325 53.685 54.000 0.017 0.000 0.850 245 D CB 1.181 42.006 40.800 0.043 0.000 1.046 245 D HN 0.408 nan 8.370 nan 0.000 0.507 246 I N 3.015 123.539 120.570 -0.076 0.000 2.208 246 I HA -0.287 3.681 4.170 -0.336 0.000 0.245 246 I C 2.136 178.258 176.117 0.009 0.000 1.097 246 I CA 0.979 62.205 61.300 -0.123 0.000 1.363 246 I CB -0.008 37.718 38.000 -0.456 0.000 1.051 246 I HN 0.338 nan 8.210 nan 0.000 0.413 247 K N 0.731 121.182 120.400 0.084 0.000 2.097 247 K HA -0.209 3.909 4.320 -0.336 0.000 0.206 247 K C 2.174 178.844 176.600 0.117 0.000 1.049 247 K CA 1.167 57.545 56.287 0.152 0.000 0.933 247 K CB -0.169 32.442 32.500 0.185 0.000 0.717 247 K HN 0.250 nan 8.250 nan 0.000 0.442 248 K N 1.151 121.605 120.400 0.090 0.000 2.103 248 K HA -0.074 4.044 4.320 -0.336 0.000 0.204 248 K C 1.919 178.575 176.600 0.094 0.000 1.052 248 K CA 0.736 57.073 56.287 0.085 0.000 0.945 248 K CB 0.215 32.756 32.500 0.069 0.000 0.722 248 K HN -0.086 nan 8.250 nan 0.000 0.443 249 V N 1.568 121.532 119.914 0.083 0.000 2.427 249 V HA -0.213 3.705 4.120 -0.336 0.000 0.248 249 V C 2.178 178.345 176.094 0.121 0.000 1.051 249 V CA 1.154 63.510 62.300 0.094 0.000 1.048 249 V CB -0.332 31.528 31.823 0.062 0.000 0.666 249 V HN 0.325 nan 8.190 nan 0.000 0.456 250 L N -0.444 120.849 121.223 0.118 0.000 2.093 250 L HA -0.045 4.093 4.340 -0.336 0.000 0.208 250 L C 2.101 179.067 176.870 0.160 0.000 1.085 250 L CA 1.751 56.676 54.840 0.141 0.000 0.755 250 L CB -0.459 41.695 42.059 0.158 0.000 0.904 250 L HN 0.193 nan 8.230 nan 0.000 0.435 251 L N -0.770 120.539 121.223 0.144 0.000 2.156 251 L HA -0.138 4.000 4.340 -0.336 0.000 0.208 251 L C 2.476 179.441 176.870 0.159 0.000 1.095 251 L CA 1.044 55.964 54.840 0.134 0.000 0.770 251 L CB -0.382 41.737 42.059 0.100 0.000 0.914 251 L HN 0.310 nan 8.230 nan 0.000 0.439 252 E N 0.428 120.736 120.200 0.179 0.000 2.106 252 E HA -0.203 3.945 4.350 -0.336 0.000 0.192 252 E C 2.214 179.044 176.600 0.384 0.000 0.984 252 E CA 1.411 57.954 56.400 0.238 0.000 0.806 252 E CB -0.074 29.759 29.700 0.222 0.000 0.750 252 E HN 0.306 nan 8.360 nan 0.000 0.458 253 M N -0.408 119.395 119.600 0.338 0.000 2.175 253 M HA -0.040 4.238 4.480 -0.336 0.000 0.264 253 M C 2.026 178.583 176.300 0.427 0.000 1.063 253 M CA 1.256 56.795 55.300 0.398 0.000 1.119 253 M CB -0.002 32.736 32.600 0.230 0.000 1.377 253 M HN -0.042 nan 8.290 nan 0.000 0.415 254 R N -0.012 120.672 120.500 0.307 0.000 2.357 254 R HA -0.059 4.079 4.340 -0.336 0.000 0.202 254 R C 1.553 178.093 176.300 0.400 0.000 1.047 254 R CA 0.626 56.906 56.100 0.300 0.000 1.034 254 R CB -0.063 30.366 30.300 0.214 0.000 0.875 254 R HN 0.356 nan 8.270 nan 0.000 0.473 255 K N -0.762 119.831 120.400 0.323 0.000 2.365 255 K HA 0.002 4.120 4.320 -0.336 0.000 0.197 255 K C 0.750 177.493 176.600 0.239 0.000 1.042 255 K CA 0.848 57.276 56.287 0.235 0.000 0.987 255 K CB 0.295 32.709 32.500 -0.144 0.000 0.779 255 K HN 0.140 nan 8.250 nan 0.000 0.484 256 F N 0.009 120.265 119.950 0.510 0.000 2.622 256 F HA 0.224 4.552 4.527 -0.332 0.000 0.288 256 F C 0.789 176.713 175.800 0.208 0.000 1.120 256 F CA -0.303 57.912 58.000 0.358 0.000 1.423 256 F CB 0.611 39.730 39.000 0.200 0.000 1.127 256 F HN -0.236 nan 8.300 nan 0.000 0.588 257 R N 1.062 121.717 120.500 0.259 0.000 2.566 257 R HA 0.413 4.551 4.340 -0.336 0.000 0.271 257 R C -0.783 175.414 176.300 -0.171 0.000 1.071 257 R CA -0.748 55.239 56.100 -0.190 0.000 0.915 257 R CB 1.530 31.793 30.300 -0.062 0.000 1.228 257 R HN 0.095 nan 8.270 nan 0.000 0.449 258 M N 1.823 121.136 119.600 -0.478 0.000 2.232 258 M HA 0.354 4.633 4.480 -0.336 0.000 0.321 258 M C 0.960 177.249 176.300 -0.019 0.000 1.101 258 M CA 1.095 56.315 55.300 -0.132 0.000 1.181 258 M CB 0.595 33.107 32.600 -0.148 0.000 1.432 258 M HN 0.785 nan 8.290 nan 0.000 0.457 259 G N 2.157 110.994 108.800 0.062 0.000 2.296 259 G HA2 -0.229 3.529 3.960 -0.336 0.000 0.282 259 G HA3 -0.229 3.529 3.960 -0.336 0.000 0.282 259 G C -0.079 174.877 174.900 0.094 0.000 1.014 259 G CA 0.233 45.384 45.100 0.086 0.000 0.812 259 G HN 0.772 nan 8.290 nan 0.000 0.508 260 L N 0.049 121.330 121.223 0.096 0.000 2.562 260 L HA 0.381 4.519 4.340 -0.336 0.000 0.271 260 L C 1.250 178.202 176.870 0.136 0.000 1.167 260 L CA 0.046 54.938 54.840 0.086 0.000 0.917 260 L CB 0.091 42.206 42.059 0.093 0.000 1.187 260 L HN 0.345 nan 8.230 nan 0.000 0.482 261 I N 3.109 123.733 120.570 0.091 0.000 7.624 261 I HA -0.228 3.740 4.170 -0.336 0.000 0.126 261 I C 0.667 176.878 176.117 0.157 0.000 1.843 261 I CA 0.064 61.419 61.300 0.091 0.000 2.037 261 I CB -0.108 37.969 38.000 0.128 0.000 3.685 261 I HN 0.789 nan 8.210 nan 0.000 0.169 262 Q N 2.663 122.501 119.800 0.064 0.000 2.402 262 Q HA 0.105 4.243 4.340 -0.336 0.000 0.206 262 Q C 0.927 176.990 176.000 0.106 0.000 0.919 262 Q CA 1.507 57.416 55.803 0.176 0.000 0.923 262 Q CB 0.784 29.631 28.738 0.183 0.000 1.048 262 Q HN 0.857 nan 8.270 nan 0.000 0.515 263 T N -5.057 109.368 114.554 -0.215 0.000 2.887 263 T HA 0.657 4.805 4.350 -0.336 0.000 0.292 263 T C 0.777 174.995 174.700 -0.804 0.000 1.087 263 T CA -0.219 61.669 62.100 -0.354 0.000 1.009 263 T CB 1.666 70.486 68.868 -0.080 0.000 1.203 263 T HN -0.091 nan 8.240 nan 0.000 0.518 264 A N 0.192 122.690 122.820 -0.536 0.000 2.015 264 A HA 0.039 4.157 4.320 -0.336 0.000 0.219 264 A C 1.877 179.323 177.584 -0.230 0.000 1.163 264 A CA 1.720 53.575 52.037 -0.303 0.000 0.646 264 A CB -1.048 17.993 19.000 0.069 0.000 0.806 264 A HN 0.902 nan 8.150 nan 0.000 0.448 265 D N -0.632 119.643 120.400 -0.208 0.000 2.183 265 D HA -0.088 4.350 4.640 -0.336 0.000 0.203 265 D C 2.112 178.317 176.300 -0.158 0.000 0.969 265 D CA 1.025 54.903 54.000 -0.202 0.000 0.842 265 D CB -0.133 40.594 40.800 -0.121 0.000 0.957 265 D HN 0.557 nan 8.370 nan 0.000 0.484 266 Q N -0.566 119.151 119.800 -0.138 0.000 2.172 266 Q HA -0.083 4.055 4.340 -0.336 0.000 0.200 266 Q C 1.995 177.983 176.000 -0.020 0.000 0.964 266 Q CA 0.518 56.289 55.803 -0.052 0.000 0.855 266 Q CB 0.074 28.782 28.738 -0.051 0.000 0.918 266 Q HN 0.263 nan 8.270 nan 0.000 0.444 267 L N 0.784 121.957 121.223 -0.083 0.000 2.044 267 L HA -0.127 4.011 4.340 -0.336 0.000 0.205 267 L C 2.358 179.253 176.870 0.041 0.000 1.075 267 L CA 1.687 56.574 54.840 0.077 0.000 0.747 267 L CB -0.358 41.819 42.059 0.196 0.000 0.903 267 L HN 0.005 nan 8.230 nan 0.000 0.435 268 R N -1.437 118.828 120.500 -0.392 0.000 2.081 268 R HA -0.244 3.894 4.340 -0.336 0.000 0.235 268 R C 2.335 178.476 176.300 -0.266 0.000 1.131 268 R CA 1.971 57.566 56.100 -0.843 0.000 0.960 268 R CB -0.585 28.938 30.300 -1.295 0.000 0.856 268 R HN 0.422 nan 8.270 nan 0.000 0.436 269 F N 1.046 120.832 119.950 -0.274 0.000 2.186 269 F HA -0.122 4.202 4.527 -0.338 0.000 0.299 269 F C 2.219 177.883 175.800 -0.227 0.000 1.090 269 F CA 1.675 59.523 58.000 -0.253 0.000 1.307 269 F CB -0.123 38.695 39.000 -0.303 0.000 1.019 269 F HN -0.016 nan 8.300 nan 0.000 0.489 270 S N -0.633 115.031 115.700 -0.059 0.000 2.382 270 S HA -0.222 4.046 4.470 -0.336 0.000 0.228 270 S C 1.738 176.261 174.600 -0.128 0.000 1.027 270 S CA 1.366 59.506 58.200 -0.100 0.000 0.991 270 S CB -0.669 62.541 63.200 0.016 0.000 0.823 270 S HN 0.447 nan 8.310 nan 0.000 0.469 271 Y N 1.607 121.807 120.300 -0.167 0.000 2.114 271 Y HA -0.026 4.322 4.550 -0.336 0.000 0.284 271 Y C 2.173 177.854 175.900 -0.364 0.000 1.143 271 Y CA 0.909 58.932 58.100 -0.128 0.000 1.135 271 Y CB -0.550 37.981 38.460 0.119 0.000 0.980 271 Y HN 0.141 nan 8.280 nan 0.000 0.499 272 L N -1.044 119.946 121.223 -0.388 0.000 2.042 272 L HA -0.283 3.855 4.340 -0.336 0.000 0.210 272 L C 2.604 179.154 176.870 -0.533 0.000 1.076 272 L CA 1.217 55.700 54.840 -0.596 0.000 0.749 272 L CB -0.759 40.886 42.059 -0.690 0.000 0.893 272 L HN 0.248 nan 8.230 nan 0.000 0.432 273 A N -0.670 121.776 122.820 -0.624 0.000 1.898 273 A HA -0.121 3.997 4.320 -0.336 0.000 0.216 273 A C 2.264 179.734 177.584 -0.191 0.000 1.181 273 A CA 1.629 53.404 52.037 -0.437 0.000 0.620 273 A CB -0.663 18.055 19.000 -0.470 0.000 0.819 273 A HN 0.206 nan 8.150 nan 0.000 0.442 274 V N 0.096 119.908 119.914 -0.169 0.000 2.379 274 V HA -0.211 3.707 4.120 -0.336 0.000 0.245 274 V C 2.383 178.444 176.094 -0.055 0.000 1.044 274 V CA 1.791 64.044 62.300 -0.078 0.000 1.036 274 V CB -0.696 31.066 31.823 -0.102 0.000 0.664 274 V HN 0.548 nan 8.190 nan 0.000 0.453 275 I N 0.248 120.752 120.570 -0.110 0.000 2.226 275 I HA -0.226 3.742 4.170 -0.336 0.000 0.245 275 I C 2.613 178.713 176.117 -0.029 0.000 1.100 275 I CA 1.723 62.975 61.300 -0.080 0.000 1.374 275 I CB -0.242 37.663 38.000 -0.158 0.000 1.057 275 I HN 0.335 nan 8.210 nan 0.000 0.413 276 E N 1.244 121.409 120.200 -0.057 0.000 2.107 276 E HA -0.110 4.038 4.350 -0.336 0.000 0.191 276 E C 2.156 178.881 176.600 0.208 0.000 0.982 276 E CA 1.435 57.861 56.400 0.043 0.000 0.809 276 E CB -0.433 29.237 29.700 -0.051 0.000 0.756 276 E HN 0.359 nan 8.360 nan 0.000 0.459 277 G N 0.121 108.994 108.800 0.123 0.000 2.443 277 G HA2 -0.167 3.591 3.960 -0.336 0.000 0.219 277 G HA3 -0.167 3.591 3.960 -0.336 0.000 0.219 277 G C 1.649 176.752 174.900 0.339 0.000 1.131 277 G CA 0.712 45.977 45.100 0.274 0.000 0.775 277 G HN 0.412 nan 8.290 nan 0.000 0.547 278 A N 1.036 123.976 122.820 0.198 0.000 2.024 278 A HA -0.046 4.072 4.320 -0.336 0.000 0.220 278 A C 2.262 179.934 177.584 0.146 0.000 1.164 278 A CA 1.844 53.972 52.037 0.151 0.000 0.643 278 A CB -0.311 18.738 19.000 0.082 0.000 0.806 278 A HN 0.408 nan 8.150 nan 0.000 0.451 279 K N -1.797 118.704 120.400 0.169 0.000 2.147 279 K HA -0.110 4.008 4.320 -0.336 0.000 0.205 279 K C 1.680 178.334 176.600 0.090 0.000 1.049 279 K CA 1.478 57.831 56.287 0.110 0.000 0.936 279 K CB -0.261 32.302 32.500 0.104 0.000 0.722 279 K HN 0.541 nan 8.250 nan 0.000 0.446 280 F N 1.517 121.460 119.950 -0.011 0.000 2.234 280 F HA -0.059 4.266 4.527 -0.337 0.000 0.296 280 F C 1.744 177.535 175.800 -0.016 0.000 1.089 280 F CA 0.733 58.667 58.000 -0.109 0.000 1.343 280 F CB 0.117 38.989 39.000 -0.213 0.000 1.040 280 F HN -0.154 nan 8.300 nan 0.000 0.498 281 I N 0.049 120.684 120.570 0.107 0.000 2.493 281 I HA -0.226 3.742 4.170 -0.336 0.000 0.254 281 I C 2.000 178.086 176.117 -0.052 0.000 1.160 281 I CA 0.939 62.261 61.300 0.037 0.000 1.445 281 I CB -1.183 36.907 38.000 0.151 0.000 1.086 281 I HN 0.234 nan 8.210 nan 0.000 0.433 282 M N -0.127 119.448 119.600 -0.043 0.000 2.562 282 M HA 0.089 4.367 4.480 -0.336 0.000 0.257 282 M C 1.594 177.833 176.300 -0.102 0.000 1.099 282 M CA 0.867 56.136 55.300 -0.052 0.000 1.099 282 M CB -0.671 31.917 32.600 -0.020 0.000 1.427 282 M HN 0.459 nan 8.290 nan 0.000 0.489 283 G N -0.145 108.544 108.800 -0.186 0.000 2.205 283 G HA2 -0.162 3.596 3.960 -0.336 0.000 0.180 283 G HA3 -0.162 3.596 3.960 -0.336 0.000 0.180 283 G C -0.095 174.675 174.900 -0.215 0.000 1.004 283 G CA -0.115 44.857 45.100 -0.213 0.000 0.670 283 G HN 0.403 nan 8.290 nan 0.000 0.496 284 D N 1.245 121.531 120.400 -0.191 0.000 2.411 284 D HA 0.611 5.049 4.640 -0.336 0.000 0.225 284 D C 1.522 177.735 176.300 -0.144 0.000 1.156 284 D CA 0.255 54.172 54.000 -0.139 0.000 0.874 284 D CB 0.892 41.638 40.800 -0.090 0.000 1.034 284 D HN 0.046 nan 8.370 nan 0.000 0.502 285 S N 1.229 116.850 115.700 -0.132 0.000 2.453 285 S HA -0.139 4.129 4.470 -0.336 0.000 0.231 285 S C 2.003 176.596 174.600 -0.011 0.000 1.005 285 S CA 0.829 59.020 58.200 -0.016 0.000 0.949 285 S CB 0.022 63.201 63.200 -0.034 0.000 0.774 285 S HN 0.631 nan 8.310 nan 0.000 0.510 286 S N 2.015 117.663 115.700 -0.087 0.000 2.447 286 S HA -0.066 4.202 4.470 -0.336 0.000 0.233 286 S C 1.980 176.432 174.600 -0.245 0.000 1.006 286 S CA 0.858 58.979 58.200 -0.132 0.000 0.957 286 S CB -0.840 62.300 63.200 -0.100 0.000 0.773 286 S HN 0.502 nan 8.310 nan 0.000 0.507 287 V N -0.523 119.189 119.914 -0.338 0.000 2.759 287 V HA -0.076 3.842 4.120 -0.336 0.000 0.256 287 V C 2.470 177.794 176.094 -1.283 0.000 1.080 287 V CA 1.754 63.666 62.300 -0.645 0.000 1.101 287 V CB -1.202 30.291 31.823 -0.551 0.000 0.698 287 V HN 0.540 nan 8.190 nan 0.000 0.477 288 Q N -0.014 119.135 119.800 -1.085 0.000 2.230 288 Q HA -0.178 3.960 4.340 -0.336 0.000 0.202 288 Q C 1.863 177.574 176.000 -0.482 0.000 0.963 288 Q CA 1.721 56.872 55.803 -1.086 0.000 0.866 288 Q CB -0.026 28.171 28.738 -0.902 0.000 0.931 288 Q HN 0.730 nan 8.270 nan 0.000 0.452 289 D N 0.005 120.199 120.400 -0.344 0.000 2.194 289 D HA -0.116 4.323 4.640 -0.336 0.000 0.204 289 D C 1.647 177.865 176.300 -0.137 0.000 0.964 289 D CA 0.810 54.709 54.000 -0.169 0.000 0.846 289 D CB 0.116 40.844 40.800 -0.120 0.000 0.962 289 D HN 0.385 nan 8.370 nan 0.000 0.490 290 Q N -0.401 119.268 119.800 -0.219 0.000 2.172 290 Q HA -0.106 4.032 4.340 -0.336 0.000 0.200 290 Q C 2.008 178.014 176.000 0.011 0.000 0.964 290 Q CA 0.693 56.423 55.803 -0.122 0.000 0.855 290 Q CB 0.064 28.711 28.738 -0.153 0.000 0.918 290 Q HN 0.367 nan 8.270 nan 0.000 0.444 291 W N 1.223 122.467 121.300 -0.093 0.000 2.402 291 W HA -0.041 4.418 4.660 -0.335 0.000 0.286 291 W C 1.985 178.466 176.519 -0.063 0.000 1.221 291 W CA 0.489 57.780 57.345 -0.090 0.000 1.257 291 W CB -0.543 28.844 29.460 -0.121 0.000 1.120 291 W HN 0.135 nan 8.180 nan 0.000 0.551 292 K N 0.667 121.164 120.400 0.161 0.000 2.097 292 K HA -0.167 3.951 4.320 -0.336 0.000 0.205 292 K C 1.761 178.399 176.600 0.064 0.000 1.050 292 K CA 1.564 57.922 56.287 0.119 0.000 0.938 292 K CB 0.007 32.552 32.500 0.075 0.000 0.718 292 K HN 0.087 nan 8.250 nan 0.000 0.442 293 E N 0.363 120.572 120.200 0.015 0.000 2.046 293 E HA -0.129 4.019 4.350 -0.336 0.000 0.190 293 E C 1.966 178.456 176.600 -0.183 0.000 0.982 293 E CA 0.946 57.328 56.400 -0.029 0.000 0.800 293 E CB 0.020 29.712 29.700 -0.014 0.000 0.756 293 E HN 0.239 nan 8.360 nan 0.000 0.449 294 L N 1.260 122.376 121.223 -0.178 0.000 2.291 294 L HA -0.102 4.036 4.340 -0.336 0.000 0.214 294 L C 2.550 179.111 176.870 -0.514 0.000 1.120 294 L CA 0.848 55.484 54.840 -0.340 0.000 0.799 294 L CB -0.321 41.686 42.059 -0.087 0.000 0.925 294 L HN 0.177 nan 8.230 nan 0.000 0.446 295 S N -1.745 113.799 115.700 -0.259 0.000 2.436 295 S HA -0.174 4.094 4.470 -0.336 0.000 0.228 295 S C 0.695 175.267 174.600 -0.046 0.000 1.014 295 S CA 0.440 58.551 58.200 -0.148 0.000 0.950 295 S CB -0.422 62.854 63.200 0.128 0.000 0.784 295 S HN 0.610 nan 8.310 nan 0.000 0.504 296 H N 1.535 120.679 119.070 0.122 0.000 2.770 296 H HA -0.148 4.206 4.556 -0.337 0.000 0.309 296 H C 1.043 176.492 175.328 0.201 0.000 1.206 296 H CA 0.751 56.872 56.048 0.122 0.000 1.147 296 H CB -2.195 27.606 29.762 0.066 0.000 1.422 296 H HN 0.866 nan 8.280 nan 0.000 0.420 297 E N -0.092 120.317 120.200 0.348 0.000 2.153 297 E HA -0.117 4.031 4.350 -0.336 0.000 0.194 297 E C 0.459 177.132 176.600 0.122 0.000 0.988 297 E CA 1.398 57.979 56.400 0.301 0.000 0.811 297 E CB 0.213 30.109 29.700 0.327 0.000 0.746 297 E HN 0.568 nan 8.360 nan 0.000 0.466 298 D N 0.000 120.472 120.400 0.120 0.000 6.856 298 D HA 0.000 4.438 4.640 -0.336 0.000 0.175 298 D CA 0.000 54.041 54.000 0.068 0.000 0.868 298 D CB 0.000 40.839 40.800 0.065 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683