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 3hjo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.094 177.300 -0.344 0.000 1.155 1 P CA 0.000 62.655 63.100 -0.742 0.000 0.800 1 P CB 0.000 31.291 31.700 -0.682 0.000 0.726 2 P HA 0.249 nan 4.420 nan 0.000 0.272 2 P C -1.190 175.907 177.300 -0.337 0.000 1.230 2 P CA 0.062 62.993 63.100 -0.282 0.000 0.788 2 P CB 0.463 32.086 31.700 -0.128 0.000 0.949 3 Y N -0.473 119.796 120.300 -0.051 0.000 2.330 3 Y HA 0.405 4.957 4.550 0.003 0.000 0.336 3 Y C 0.825 176.648 175.900 -0.127 0.000 1.036 3 Y CA -0.182 57.811 58.100 -0.178 0.000 1.125 3 Y CB 1.519 39.988 38.460 0.014 0.000 1.194 3 Y HN 0.194 nan 8.280 nan 0.000 0.469 4 T N 3.061 117.502 114.554 -0.188 0.000 2.848 4 T HA 0.499 4.851 4.350 0.003 0.000 0.285 4 T C -0.949 173.713 174.700 -0.063 0.000 0.995 4 T CA -0.698 61.373 62.100 -0.049 0.000 0.970 4 T CB 1.272 70.100 68.868 -0.066 0.000 0.976 4 T HN 0.262 nan 8.240 nan 0.000 0.441 5 V N 3.811 123.844 119.914 0.198 0.000 2.347 5 V HA 0.417 4.539 4.120 0.003 0.000 0.280 5 V C -0.170 176.029 176.094 0.174 0.000 1.021 5 V CA -0.675 61.772 62.300 0.245 0.000 0.847 5 V CB 1.464 33.472 31.823 0.309 0.000 0.990 5 V HN 0.728 nan 8.190 nan 0.000 0.444 6 V N 6.452 126.439 119.914 0.121 0.000 2.347 6 V HA 0.585 4.707 4.120 0.003 0.000 0.280 6 V C -0.753 175.411 176.094 0.118 0.000 1.021 6 V CA -0.460 61.894 62.300 0.089 0.000 0.847 6 V CB 1.005 32.858 31.823 0.050 0.000 0.990 6 V HN 0.763 nan 8.190 nan 0.000 0.444 7 Y N 4.242 124.464 120.300 -0.131 0.000 2.677 7 Y HA 0.596 5.148 4.550 0.003 0.000 0.334 7 Y C -0.638 175.082 175.900 -0.300 0.000 1.196 7 Y CA -2.168 55.785 58.100 -0.244 0.000 1.059 7 Y CB 1.413 39.845 38.460 -0.047 0.000 1.315 7 Y HN 0.497 nan 8.280 nan 0.000 0.455 8 F N 4.184 123.782 119.950 -0.587 0.000 2.539 8 F HA 0.248 4.776 4.527 0.001 0.000 0.340 8 F C -1.534 174.059 175.800 -0.345 0.000 1.185 8 F CA -1.431 56.259 58.000 -0.516 0.000 1.333 8 F CB -0.062 38.532 39.000 -0.677 0.000 1.152 8 F HN 0.196 nan 8.300 nan 0.000 0.602 9 P HA 0.101 nan 4.420 nan 0.000 0.231 9 P C -0.829 176.469 177.300 -0.003 0.000 1.756 9 P CA 0.375 63.487 63.100 0.021 0.000 0.990 9 P CB -0.307 31.407 31.700 0.024 0.000 1.973 10 V N -1.347 118.569 119.914 0.003 0.000 3.188 10 V HA 0.461 4.583 4.120 0.003 0.000 0.305 10 V C 1.211 177.400 176.094 0.159 0.000 1.232 10 V CA -1.173 61.139 62.300 0.020 0.000 1.043 10 V CB 2.378 34.174 31.823 -0.045 0.000 1.068 10 V HN -0.052 nan 8.190 nan 0.000 0.439 11 R N 1.425 121.995 120.500 0.117 0.000 2.056 11 R HA 0.319 4.661 4.340 0.003 0.000 0.227 11 R C 1.681 178.148 176.300 0.278 0.000 1.149 11 R CA 1.389 57.587 56.100 0.163 0.000 0.937 11 R CB -0.860 29.456 30.300 0.025 0.000 0.835 11 R HN 1.509 nan 8.270 nan 0.000 0.430 12 G N 1.116 110.052 108.800 0.228 0.000 2.652 12 G HA2 -0.408 3.554 3.960 0.003 0.000 0.318 12 G HA3 -0.408 3.554 3.960 0.003 0.000 0.318 12 G C 0.485 175.500 174.900 0.192 0.000 1.295 12 G CA 0.855 46.122 45.100 0.278 0.000 0.999 12 G HN 0.411 nan 8.290 nan 0.000 0.548 13 R N -0.713 119.890 120.500 0.172 0.000 2.313 13 R HA 0.200 4.542 4.340 0.003 0.000 0.199 13 R C 1.921 178.081 176.300 -0.234 0.000 0.958 13 R CA 0.781 56.859 56.100 -0.035 0.000 1.047 13 R CB -0.318 29.970 30.300 -0.019 0.000 0.955 13 R HN 0.410 nan 8.270 nan 0.000 0.481 14 C N -0.819 118.309 119.300 -0.286 0.000 2.926 14 C HA 0.285 4.747 4.460 0.003 0.000 0.272 14 C C 2.498 177.440 174.990 -0.079 0.000 1.249 14 C CA -0.172 58.678 59.018 -0.280 0.000 1.691 14 C CB 0.003 27.535 27.740 -0.347 0.000 1.983 14 C HN 0.526 nan 8.230 nan 0.000 0.615 15 A N 1.503 124.351 122.820 0.046 0.000 1.892 15 A HA -0.080 4.242 4.320 0.003 0.000 0.218 15 A C 2.361 179.989 177.584 0.074 0.000 1.188 15 A CA 2.355 54.488 52.037 0.161 0.000 0.631 15 A CB -0.898 18.222 19.000 0.199 0.000 0.822 15 A HN 0.562 nan 8.150 nan 0.000 0.447 16 A N 0.022 122.837 122.820 -0.009 0.000 1.898 16 A HA 0.042 4.364 4.320 0.003 0.000 0.216 16 A C 2.122 179.578 177.584 -0.213 0.000 1.181 16 A CA 1.702 53.713 52.037 -0.042 0.000 0.620 16 A CB -0.791 18.205 19.000 -0.007 0.000 0.819 16 A HN 1.065 nan 8.150 nan 0.000 0.442 17 L N -1.922 119.117 121.223 -0.306 0.000 2.201 17 L HA 0.054 4.396 4.340 0.003 0.000 0.212 17 L C 2.122 178.579 176.870 -0.688 0.000 1.105 17 L CA 1.807 56.346 54.840 -0.502 0.000 0.775 17 L CB -0.661 41.060 42.059 -0.564 0.000 0.913 17 L HN 0.164 nan 8.230 nan 0.000 0.440 18 R N -0.231 119.916 120.500 -0.589 0.000 2.066 18 R HA 0.043 4.385 4.340 0.003 0.000 0.232 18 R C 2.310 178.031 176.300 -0.964 0.000 1.131 18 R CA 1.884 57.496 56.100 -0.814 0.000 0.955 18 R CB -0.458 29.723 30.300 -0.199 0.000 0.851 18 R HN 0.394 nan 8.270 nan 0.000 0.432 19 M N 0.555 119.783 119.600 -0.620 0.000 2.108 19 M HA -0.198 4.284 4.480 0.003 0.000 0.261 19 M C 2.402 178.243 176.300 -0.764 0.000 1.066 19 M CA 1.539 56.506 55.300 -0.555 0.000 1.107 19 M CB -0.386 32.157 32.600 -0.093 0.000 1.356 19 M HN 0.243 nan 8.290 nan 0.000 0.406 20 L N 0.660 121.245 121.223 -1.062 0.000 1.989 20 L HA -0.252 4.090 4.340 0.003 0.000 0.211 20 L C 2.269 178.604 176.870 -0.891 0.000 1.071 20 L CA 1.553 55.464 54.840 -1.548 0.000 0.749 20 L CB -0.239 41.134 42.059 -1.145 0.000 0.890 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.255 120.479 121.223 -0.815 0.000 2.017 21 L HA -0.207 4.135 4.340 0.003 0.000 0.208 21 L C 2.865 179.540 176.870 -0.325 0.000 1.073 21 L CA 1.274 55.736 54.840 -0.631 0.000 0.745 21 L CB -0.826 40.656 42.059 -0.962 0.000 0.894 21 L HN 0.390 nan 8.230 nan 0.000 0.432 22 A N -0.204 122.397 122.820 -0.366 0.000 1.883 22 A HA -0.310 4.012 4.320 0.003 0.000 0.217 22 A C 1.986 179.522 177.584 -0.080 0.000 1.186 22 A CA 2.284 54.265 52.037 -0.093 0.000 0.624 22 A CB -0.726 18.078 19.000 -0.327 0.000 0.822 22 A HN 0.448 nan 8.150 nan 0.000 0.444 23 D N -1.109 119.190 120.400 -0.168 0.000 2.178 23 D HA -0.107 4.535 4.640 0.003 0.000 0.202 23 D C 1.743 178.030 176.300 -0.021 0.000 0.974 23 D CA 0.969 54.946 54.000 -0.039 0.000 0.841 23 D CB -0.028 40.814 40.800 0.070 0.000 0.953 23 D HN 0.293 nan 8.370 nan 0.000 0.478 24 Q N -0.499 119.246 119.800 -0.091 0.000 2.415 24 Q HA 0.185 4.527 4.340 0.003 0.000 0.206 24 Q C 1.256 177.255 176.000 -0.002 0.000 0.946 24 Q CA 0.691 56.465 55.803 -0.048 0.000 0.951 24 Q CB 0.384 29.063 28.738 -0.100 0.000 1.026 24 Q HN 0.402 nan 8.270 nan 0.000 0.510 25 G N 1.181 109.992 108.800 0.018 0.000 2.179 25 G HA2 -0.234 3.728 3.960 0.003 0.000 0.257 25 G HA3 -0.234 3.728 3.960 0.003 0.000 0.257 25 G C 0.027 174.982 174.900 0.092 0.000 1.010 25 G CA 0.066 45.200 45.100 0.055 0.000 0.736 25 G HN 0.214 nan 8.290 nan 0.000 0.513 26 Q N 0.367 120.237 119.800 0.117 0.000 2.259 26 Q HA 0.598 4.940 4.340 0.003 0.000 0.246 26 Q C 0.656 176.859 176.000 0.338 0.000 0.920 26 Q CA 0.335 56.268 55.803 0.217 0.000 0.895 26 Q CB 1.721 30.573 28.738 0.189 0.000 1.220 26 Q HN 0.761 nan 8.270 nan 0.000 0.439 27 S N 1.071 116.968 115.700 0.330 0.000 2.651 27 S HA 0.805 5.277 4.470 0.003 0.000 0.291 27 S C -0.940 173.967 174.600 0.512 0.000 1.141 27 S CA -0.630 57.749 58.200 0.297 0.000 1.027 27 S CB 1.076 64.331 63.200 0.091 0.000 1.043 27 S HN 0.646 nan 8.310 nan 0.000 0.530 28 W N 0.564 121.930 121.300 0.109 0.000 3.146 28 W HA 0.644 5.306 4.660 0.003 0.000 0.319 28 W C -1.432 175.132 176.519 0.076 0.000 1.258 28 W CA -0.992 56.427 57.345 0.124 0.000 1.189 28 W CB 0.846 30.394 29.460 0.145 0.000 1.412 28 W HN 0.827 nan 8.180 nan 0.000 0.567 29 K N 1.748 122.245 120.400 0.163 0.000 2.143 29 K HA 0.249 4.571 4.320 0.003 0.000 0.272 29 K C -0.472 176.231 176.600 0.171 0.000 1.001 29 K CA -0.333 55.983 56.287 0.048 0.000 0.915 29 K CB 1.068 33.594 32.500 0.044 0.000 1.047 29 K HN 0.459 nan 8.250 nan 0.000 0.458 30 E N 3.178 123.433 120.200 0.090 0.000 2.115 30 E HA 0.092 4.444 4.350 0.003 0.000 0.282 30 E C -1.140 175.526 176.600 0.109 0.000 0.987 30 E CA -0.397 56.108 56.400 0.174 0.000 0.797 30 E CB 1.648 31.442 29.700 0.156 0.000 1.086 30 E HN 0.485 nan 8.360 nan 0.000 0.397 31 E N 2.100 122.368 120.200 0.113 0.000 2.081 31 E HA 0.228 4.580 4.350 0.003 0.000 0.276 31 E C -1.054 175.587 176.600 0.069 0.000 0.950 31 E CA -0.533 55.910 56.400 0.072 0.000 0.776 31 E CB 1.001 30.734 29.700 0.055 0.000 1.094 31 E HN 0.098 nan 8.360 nan 0.000 0.402 32 V N 5.152 125.099 119.914 0.055 0.000 2.461 32 V HA 0.250 4.372 4.120 0.003 0.000 0.275 32 V C -0.263 175.842 176.094 0.018 0.000 1.047 32 V CA -0.643 61.681 62.300 0.040 0.000 0.955 32 V CB 1.520 33.372 31.823 0.048 0.000 0.988 32 V HN 0.458 nan 8.190 nan 0.000 0.471 33 V N 5.050 124.941 119.914 -0.038 0.000 2.347 33 V HA 0.373 4.495 4.120 0.003 0.000 0.280 33 V C 0.577 176.716 176.094 0.075 0.000 1.021 33 V CA -0.506 61.781 62.300 -0.022 0.000 0.847 33 V CB 1.828 33.549 31.823 -0.171 0.000 0.990 33 V HN 1.039 nan 8.190 nan 0.000 0.444 34 T N 1.951 116.587 114.554 0.137 0.000 2.849 34 T HA 0.320 4.672 4.350 0.003 0.000 0.284 34 T C 1.298 176.159 174.700 0.268 0.000 1.004 34 T CA -0.463 61.737 62.100 0.168 0.000 1.021 34 T CB 1.493 70.428 68.868 0.110 0.000 1.013 34 T HN 0.162 nan 8.240 nan 0.000 0.527 35 V N 1.218 121.253 119.914 0.203 0.000 2.332 35 V HA -0.169 3.953 4.120 0.003 0.000 0.248 35 V C 2.846 179.075 176.094 0.224 0.000 1.055 35 V CA 2.402 64.819 62.300 0.194 0.000 1.038 35 V CB -1.076 30.779 31.823 0.053 0.000 0.651 35 V HN 1.092 nan 8.190 nan 0.000 0.450 36 E N 0.061 120.352 120.200 0.153 0.000 2.051 36 E HA -0.242 4.110 4.350 0.003 0.000 0.192 36 E C 2.160 178.844 176.600 0.140 0.000 0.991 36 E CA 2.028 58.500 56.400 0.120 0.000 0.799 36 E CB -0.256 29.491 29.700 0.078 0.000 0.748 36 E HN 0.587 nan 8.360 nan 0.000 0.449 37 T N 0.847 115.501 114.554 0.167 0.000 2.746 37 T HA -0.176 4.176 4.350 0.003 0.000 0.267 37 T C 1.237 176.074 174.700 0.227 0.000 1.039 37 T CA 1.216 63.415 62.100 0.164 0.000 1.142 37 T CB -0.524 68.440 68.868 0.160 0.000 0.866 37 T HN 0.421 nan 8.240 nan 0.000 0.444 38 W N 1.828 123.197 121.300 0.116 0.000 2.333 38 W HA -0.179 4.485 4.660 0.006 0.000 0.316 38 W C 2.108 178.691 176.519 0.107 0.000 1.215 38 W CA 1.220 58.657 57.345 0.153 0.000 1.278 38 W CB -0.266 29.397 29.460 0.338 0.000 1.154 38 W HN 0.343 nan 8.180 nan 0.000 0.486 39 Q N -0.135 119.775 119.800 0.184 0.000 2.297 39 Q HA -0.253 4.089 4.340 0.003 0.000 0.208 39 Q C 2.098 178.078 176.000 -0.033 0.000 0.981 39 Q CA 1.476 57.305 55.803 0.042 0.000 0.876 39 Q CB -0.376 28.413 28.738 0.086 0.000 0.921 39 Q HN 0.294 nan 8.270 nan 0.000 0.446 40 E N -0.519 119.670 120.200 -0.019 0.000 2.204 40 E HA -0.152 4.200 4.350 0.003 0.000 0.194 40 E C 1.278 177.824 176.600 -0.090 0.000 0.989 40 E CA 1.242 57.621 56.400 -0.035 0.000 0.824 40 E CB 0.154 29.853 29.700 -0.003 0.000 0.756 40 E HN 0.451 nan 8.360 nan 0.000 0.477 41 G N -0.179 108.514 108.800 -0.178 0.000 2.279 41 G HA2 -0.321 3.641 3.960 0.003 0.000 0.223 41 G HA3 -0.321 3.641 3.960 0.003 0.000 0.223 41 G C 1.399 176.167 174.900 -0.221 0.000 1.015 41 G CA 0.722 45.677 45.100 -0.241 0.000 0.621 41 G HN 0.347 nan 8.290 nan 0.000 0.506 42 S N 0.351 115.969 115.700 -0.136 0.000 2.348 42 S HA -0.038 4.434 4.470 0.003 0.000 0.221 42 S C 2.199 176.745 174.600 -0.090 0.000 1.033 42 S CA 1.692 59.838 58.200 -0.090 0.000 1.010 42 S CB -0.301 62.874 63.200 -0.042 0.000 0.891 42 S HN 0.728 nan 8.310 nan 0.000 0.442 43 L N 2.204 123.381 121.223 -0.077 0.000 2.017 43 L HA -0.037 4.305 4.340 0.003 0.000 0.208 43 L C 2.278 179.096 176.870 -0.086 0.000 1.073 43 L CA 1.888 56.727 54.840 -0.001 0.000 0.745 43 L CB -0.573 41.571 42.059 0.142 0.000 0.894 43 L HN 0.196 nan 8.230 nan 0.000 0.432 44 K N -0.529 119.591 120.400 -0.467 0.000 2.032 44 K HA -0.209 4.113 4.320 0.003 0.000 0.209 44 K C 1.936 178.395 176.600 -0.235 0.000 1.048 44 K CA 1.551 57.444 56.287 -0.656 0.000 0.927 44 K CB -0.329 31.403 32.500 -1.281 0.000 0.712 44 K HN 0.447 nan 8.250 nan 0.000 0.441 45 A N 0.746 123.442 122.820 -0.207 0.000 2.070 45 A HA -0.131 4.191 4.320 0.003 0.000 0.220 45 A C 2.016 179.552 177.584 -0.081 0.000 1.159 45 A CA 1.984 53.948 52.037 -0.121 0.000 0.656 45 A CB -0.550 18.386 19.000 -0.106 0.000 0.800 45 A HN 0.582 nan 8.150 nan 0.000 0.453 46 S N -1.852 113.815 115.700 -0.054 0.000 2.528 46 S HA 0.041 4.513 4.470 0.003 0.000 0.219 46 S C 0.623 175.212 174.600 -0.018 0.000 0.985 46 S CA 0.176 58.367 58.200 -0.014 0.000 0.914 46 S CB -0.961 62.257 63.200 0.029 0.000 0.776 46 S HN 0.427 nan 8.310 nan 0.000 0.526 47 C N 2.545 121.820 119.300 -0.042 0.000 2.514 47 C HA 0.408 4.870 4.460 0.003 0.000 0.392 47 C C 1.847 176.531 174.990 -0.509 0.000 1.294 47 C CA -0.766 58.116 59.018 -0.226 0.000 1.957 47 C CB 0.216 27.994 27.740 0.064 0.000 2.541 47 C HN 0.640 nan 8.230 nan 0.000 0.569 48 L N 3.424 123.993 121.223 -1.090 0.000 2.021 48 L HA -0.177 4.165 4.340 0.003 0.000 0.215 48 L C 1.307 177.779 176.870 -0.664 0.000 1.074 48 L CA 2.354 56.682 54.840 -0.854 0.000 0.760 48 L CB -0.568 40.864 42.059 -1.045 0.000 0.889 48 L HN 0.795 nan 8.230 nan 0.000 0.433 49 Y N -0.417 119.714 120.300 -0.283 0.000 2.607 49 Y HA 0.487 5.037 4.550 0.000 0.000 0.266 49 Y C 1.615 177.513 175.900 -0.005 0.000 1.178 49 Y CA -0.186 57.861 58.100 -0.087 0.000 1.226 49 Y CB -0.115 38.330 38.460 -0.026 0.000 1.144 49 Y HN 0.254 nan 8.280 nan 0.000 0.528 50 G N 0.370 109.219 108.800 0.082 0.000 2.153 50 G HA2 -0.243 3.719 3.960 0.003 0.000 0.252 50 G HA3 -0.243 3.719 3.960 0.003 0.000 0.252 50 G C -0.016 175.143 174.900 0.431 0.000 0.994 50 G CA 0.134 45.337 45.100 0.172 0.000 0.698 50 G HN 0.403 nan 8.290 nan 0.000 0.521 51 Q N -1.335 118.719 119.800 0.423 0.000 2.495 51 Q HA 0.752 5.094 4.340 0.003 0.000 0.287 51 Q C -0.299 175.918 176.000 0.362 0.000 1.078 51 Q CA -0.968 55.106 55.803 0.450 0.000 0.793 51 Q CB 2.066 30.999 28.738 0.324 0.000 1.459 51 Q HN 0.240 nan 8.270 nan 0.000 0.422 52 L N 1.668 122.999 121.223 0.180 0.000 2.322 52 L HA 0.611 4.953 4.340 0.003 0.000 0.269 52 L C -2.125 174.906 176.870 0.267 0.000 1.012 52 L CA -2.066 52.869 54.840 0.158 0.000 0.815 52 L CB 1.337 43.279 42.059 -0.196 0.000 1.295 52 L HN 0.413 nan 8.230 nan 0.000 0.438 53 P HA 0.138 nan 4.420 nan 0.000 0.274 53 P C -1.435 175.930 177.300 0.109 0.000 1.231 53 P CA -0.424 62.682 63.100 0.010 0.000 0.790 53 P CB 1.226 32.751 31.700 -0.291 0.000 0.951 54 K N 1.587 122.027 120.400 0.067 0.000 2.259 54 K HA 0.520 4.842 4.320 0.003 0.000 0.252 54 K C -1.861 174.728 176.600 -0.020 0.000 0.936 54 K CA -0.701 55.528 56.287 -0.096 0.000 0.810 54 K CB 1.032 33.510 32.500 -0.037 0.000 1.143 54 K HN 0.336 nan 8.250 nan 0.000 0.427 55 F N 2.781 122.560 119.950 -0.286 0.000 2.547 55 F HA 0.336 4.864 4.527 0.002 0.000 0.316 55 F C -1.049 174.659 175.800 -0.153 0.000 1.121 55 F CA -0.565 57.332 58.000 -0.171 0.000 0.911 55 F CB 1.980 40.881 39.000 -0.164 0.000 1.179 55 F HN 0.411 nan 8.300 nan 0.000 0.443 56 Q N 3.969 123.444 119.800 -0.541 0.000 2.293 56 Q HA 0.235 4.577 4.340 0.003 0.000 0.261 56 Q C -1.446 174.210 176.000 -0.573 0.000 0.960 56 Q CA -0.417 55.138 55.803 -0.414 0.000 0.882 56 Q CB 1.960 30.543 28.738 -0.258 0.000 1.275 56 Q HN 0.610 nan 8.270 nan 0.000 0.445 57 D N 1.658 121.897 120.400 -0.269 0.000 2.438 57 D HA 0.404 5.046 4.640 0.003 0.000 0.257 57 D C 0.773 177.005 176.300 -0.113 0.000 1.148 57 D CA 0.370 54.306 54.000 -0.106 0.000 0.902 57 D CB 0.338 41.291 40.800 0.255 0.000 1.062 57 D HN 0.720 nan 8.370 nan 0.000 0.518 58 G N 4.549 113.245 108.800 -0.173 0.000 2.602 58 G HA2 -0.339 3.623 3.960 0.003 0.000 0.310 58 G HA3 -0.339 3.623 3.960 0.003 0.000 0.310 58 G C 0.649 175.493 174.900 -0.094 0.000 1.183 58 G CA 0.581 45.606 45.100 -0.125 0.000 0.979 58 G HN 0.596 nan 8.290 nan 0.000 0.545 59 D N 0.710 121.071 120.400 -0.065 0.000 2.342 59 D HA 0.316 4.958 4.640 0.003 0.000 0.221 59 D C 0.803 177.073 176.300 -0.051 0.000 1.101 59 D CA 0.004 53.972 54.000 -0.053 0.000 0.837 59 D CB 0.238 41.016 40.800 -0.037 0.000 0.938 59 D HN 0.483 nan 8.370 nan 0.000 0.508 60 L N 1.456 122.642 121.223 -0.061 0.000 2.264 60 L HA 0.378 4.720 4.340 0.003 0.000 0.289 60 L C -0.698 176.113 176.870 -0.098 0.000 1.044 60 L CA 0.037 54.836 54.840 -0.069 0.000 0.807 60 L CB 1.599 43.614 42.059 -0.073 0.000 1.192 60 L HN -0.222 nan 8.230 nan 0.000 0.425 61 T N 6.582 121.080 114.554 -0.093 0.000 2.767 61 T HA 0.568 4.920 4.350 0.003 0.000 0.284 61 T C -0.162 174.434 174.700 -0.174 0.000 0.973 61 T CA -0.280 61.731 62.100 -0.149 0.000 0.996 61 T CB 0.588 69.384 68.868 -0.120 0.000 0.927 61 T HN 0.423 nan 8.240 nan 0.000 0.456 62 L N 3.092 124.175 121.223 -0.233 0.000 2.333 62 L HA 0.660 5.002 4.340 0.003 0.000 0.269 62 L C -1.060 175.546 176.870 -0.439 0.000 1.010 62 L CA -1.164 53.565 54.840 -0.185 0.000 0.818 62 L CB 1.551 43.578 42.059 -0.054 0.000 1.306 62 L HN 0.613 nan 8.230 nan 0.000 0.430 63 Y N 0.091 120.439 120.300 0.080 0.000 2.598 63 Y HA 0.537 5.091 4.550 0.007 0.000 0.340 63 Y C -0.655 175.311 175.900 0.111 0.000 1.038 63 Y CA -0.812 57.358 58.100 0.117 0.000 1.100 63 Y CB 1.659 40.220 38.460 0.168 0.000 1.281 63 Y HN 0.429 nan 8.280 nan 0.000 0.488 64 Q N 0.127 120.078 119.800 0.251 0.000 2.375 64 Q HA -0.119 4.223 4.340 0.003 0.000 0.245 64 Q C 0.744 176.737 176.000 -0.013 0.000 1.129 64 Q CA 0.526 56.399 55.803 0.117 0.000 0.513 64 Q CB -0.892 27.917 28.738 0.119 0.000 0.631 64 Q HN 0.999 nan 8.270 nan 0.000 0.320 65 S N 1.612 117.282 115.700 -0.050 0.000 2.374 65 S HA -0.242 4.230 4.470 0.003 0.000 0.227 65 S C 1.113 175.616 174.600 -0.162 0.000 1.037 65 S CA 1.946 60.062 58.200 -0.140 0.000 1.024 65 S CB -0.110 63.013 63.200 -0.128 0.000 0.861 65 S HN 0.661 nan 8.310 nan 0.000 0.456 66 N N 0.943 119.579 118.700 -0.106 0.000 2.331 66 N HA 0.029 4.771 4.740 0.003 0.000 0.180 66 N C 1.638 177.041 175.510 -0.178 0.000 1.019 66 N CA 1.321 54.295 53.050 -0.126 0.000 0.881 66 N CB -0.398 38.059 38.487 -0.050 0.000 0.972 66 N HN 0.404 nan 8.380 nan 0.000 0.435 67 T N 1.044 115.530 114.554 -0.114 0.000 2.708 67 T HA -0.066 4.286 4.350 0.003 0.000 0.266 67 T C 1.875 176.477 174.700 -0.163 0.000 1.037 67 T CA 0.912 62.953 62.100 -0.098 0.000 1.146 67 T CB -0.241 68.620 68.868 -0.012 0.000 0.865 67 T HN 0.168 nan 8.240 nan 0.000 0.435 68 I N 0.713 121.143 120.570 -0.234 0.000 2.179 68 I HA -0.143 4.029 4.170 0.003 0.000 0.242 68 I C 2.289 178.146 176.117 -0.432 0.000 1.088 68 I CA 1.169 62.232 61.300 -0.395 0.000 1.357 68 I CB -0.485 37.129 38.000 -0.644 0.000 1.051 68 I HN 0.176 nan 8.210 nan 0.000 0.409 69 L N 0.118 121.081 121.223 -0.432 0.000 2.012 69 L HA -0.238 4.104 4.340 0.003 0.000 0.210 69 L C 2.808 179.202 176.870 -0.793 0.000 1.073 69 L CA 1.597 56.141 54.840 -0.493 0.000 0.748 69 L CB -0.598 41.254 42.059 -0.345 0.000 0.891 69 L HN 0.172 nan 8.230 nan 0.000 0.431 70 R N -1.374 118.596 120.500 -0.884 0.000 2.115 70 R HA -0.195 4.147 4.340 0.003 0.000 0.230 70 R C 2.301 178.424 176.300 -0.296 0.000 1.111 70 R CA 1.349 56.913 56.100 -0.894 0.000 0.976 70 R CB -0.458 29.559 30.300 -0.471 0.000 0.870 70 R HN 0.398 nan 8.270 nan 0.000 0.445 71 H N 1.019 119.928 119.070 -0.267 0.000 2.293 71 H HA -0.034 4.524 4.556 0.004 0.000 0.300 71 H C 1.886 177.154 175.328 -0.099 0.000 1.082 71 H CA 1.631 57.608 56.048 -0.118 0.000 1.308 71 H CB -0.219 29.490 29.762 -0.088 0.000 1.375 71 H HN 0.033 nan 8.280 nan 0.000 0.495 72 L N -0.577 120.458 121.223 -0.312 0.000 2.083 72 L HA -0.065 4.277 4.340 0.003 0.000 0.209 72 L C 2.831 179.582 176.870 -0.199 0.000 1.083 72 L CA 1.083 55.728 54.840 -0.325 0.000 0.752 72 L CB -0.821 41.007 42.059 -0.385 0.000 0.899 72 L HN 0.498 nan 8.230 nan 0.000 0.433 73 G N -0.340 108.361 108.800 -0.166 0.000 2.446 73 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 73 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 73 G C 1.766 176.775 174.900 0.182 0.000 1.168 73 G CA 0.673 45.814 45.100 0.067 0.000 0.771 73 G HN 0.228 nan 8.290 nan 0.000 0.551 74 R N 0.050 120.660 120.500 0.182 0.000 2.062 74 R HA -0.089 4.253 4.340 0.003 0.000 0.231 74 R C 3.024 179.338 176.300 0.022 0.000 1.136 74 R CA 2.047 58.247 56.100 0.167 0.000 0.948 74 R CB -0.471 29.901 30.300 0.119 0.000 0.845 74 R HN 0.511 nan 8.270 nan 0.000 0.430 75 T N -1.642 112.851 114.554 -0.102 0.000 2.985 75 T HA 0.002 4.354 4.350 0.003 0.000 0.266 75 T C 1.695 176.371 174.700 -0.041 0.000 1.076 75 T CA 0.738 62.776 62.100 -0.103 0.000 1.135 75 T CB -0.007 68.726 68.868 -0.225 0.000 0.890 75 T HN 0.193 nan 8.240 nan 0.000 0.480 76 L N 0.549 121.749 121.223 -0.037 0.000 2.640 76 L HA 0.441 4.783 4.340 0.003 0.000 0.230 76 L C 1.544 178.420 176.870 0.012 0.000 1.123 76 L CA 0.101 54.934 54.840 -0.012 0.000 0.900 76 L CB -0.309 41.728 42.059 -0.037 0.000 1.146 76 L HN 0.526 nan 8.230 nan 0.000 0.484 77 G N 1.663 110.486 108.800 0.038 0.000 2.289 77 G HA2 -0.254 3.708 3.960 0.003 0.000 0.280 77 G HA3 -0.254 3.708 3.960 0.003 0.000 0.280 77 G C 0.019 174.956 174.900 0.062 0.000 1.089 77 G CA -0.086 45.048 45.100 0.057 0.000 0.939 77 G HN 0.329 nan 8.290 nan 0.000 0.499 78 L N -0.769 120.519 121.223 0.109 0.000 3.096 78 L HA 0.441 4.784 4.340 0.003 0.000 0.272 78 L C 0.330 177.282 176.870 0.138 0.000 1.311 78 L CA -0.673 54.215 54.840 0.080 0.000 0.943 78 L CB 0.317 42.433 42.059 0.096 0.000 1.348 78 L HN 0.200 nan 8.230 nan 0.000 0.562 79 Y N 0.996 121.327 120.300 0.052 0.000 2.742 79 Y HA 0.510 5.061 4.550 0.003 0.000 0.248 79 Y C 0.900 176.807 175.900 0.010 0.000 1.132 79 Y CA -0.443 57.709 58.100 0.088 0.000 1.142 79 Y CB 0.764 39.331 38.460 0.178 0.000 1.222 79 Y HN 0.350 nan 8.280 nan 0.000 0.575 80 G N 1.505 110.386 108.800 0.134 0.000 2.796 80 G HA2 -0.302 3.660 3.960 0.003 0.000 0.571 80 G HA3 -0.302 3.660 3.960 0.003 0.000 0.571 80 G C 0.704 175.637 174.900 0.055 0.000 1.370 80 G CA -0.069 45.074 45.100 0.071 0.000 0.856 80 G HN 0.443 nan 8.290 nan 0.000 0.538 81 K N -0.452 119.967 120.400 0.032 0.000 2.323 81 K HA 0.322 4.644 4.320 0.003 0.000 0.197 81 K C 0.581 177.190 176.600 0.014 0.000 1.043 81 K CA 1.495 57.794 56.287 0.021 0.000 0.997 81 K CB 0.236 32.746 32.500 0.016 0.000 0.807 81 K HN 0.869 nan 8.250 nan 0.000 0.497 82 D N -1.073 119.336 120.400 0.014 0.000 2.825 82 D HA 0.015 4.657 4.640 0.003 0.000 0.327 82 D C 0.374 176.672 176.300 -0.004 0.000 1.277 82 D CA -0.808 53.193 54.000 0.001 0.000 0.950 82 D CB 0.548 41.349 40.800 0.002 0.000 1.438 82 D HN -0.122 nan 8.370 nan 0.000 0.526 83 Q N -0.868 118.923 119.800 -0.014 0.000 2.124 83 Q HA -0.221 4.121 4.340 0.003 0.000 0.202 83 Q C 1.836 177.837 176.000 0.001 0.000 0.977 83 Q CA 1.813 57.604 55.803 -0.021 0.000 0.850 83 Q CB -0.060 28.665 28.738 -0.022 0.000 0.901 83 Q HN 0.625 nan 8.270 nan 0.000 0.429 84 Q N 0.994 120.798 119.800 0.007 0.000 2.079 84 Q HA -0.193 4.149 4.340 0.003 0.000 0.200 84 Q C 1.661 177.676 176.000 0.025 0.000 0.974 84 Q CA 1.335 57.146 55.803 0.014 0.000 0.840 84 Q CB 0.135 28.878 28.738 0.009 0.000 0.898 84 Q HN 0.343 nan 8.270 nan 0.000 0.430 85 E N 0.014 120.231 120.200 0.028 0.000 2.106 85 E HA -0.181 4.171 4.350 0.003 0.000 0.192 85 E C 1.998 178.644 176.600 0.077 0.000 0.984 85 E CA 0.764 57.187 56.400 0.039 0.000 0.806 85 E CB -0.149 29.572 29.700 0.035 0.000 0.750 85 E HN 0.527 nan 8.360 nan 0.000 0.458 86 A N 1.777 124.656 122.820 0.099 0.000 1.892 86 A HA -0.221 4.101 4.320 0.003 0.000 0.218 86 A C 2.438 180.149 177.584 0.212 0.000 1.188 86 A CA 2.001 54.160 52.037 0.203 0.000 0.631 86 A CB -0.732 18.261 19.000 -0.012 0.000 0.822 86 A HN 0.310 nan 8.150 nan 0.000 0.447 87 A N -0.333 122.551 122.820 0.107 0.000 1.908 87 A HA -0.096 4.226 4.320 0.003 0.000 0.218 87 A C 2.187 179.816 177.584 0.074 0.000 1.181 87 A CA 1.635 53.726 52.037 0.090 0.000 0.627 87 A CB -0.626 18.403 19.000 0.048 0.000 0.818 87 A HN 0.506 nan 8.150 nan 0.000 0.445 88 L N -0.693 120.560 121.223 0.049 0.000 2.056 88 L HA -0.143 4.199 4.340 0.003 0.000 0.207 88 L C 2.530 179.399 176.870 -0.003 0.000 1.078 88 L CA 0.992 55.843 54.840 0.018 0.000 0.749 88 L CB -0.701 41.361 42.059 0.005 0.000 0.901 88 L HN 0.243 nan 8.230 nan 0.000 0.433 89 V N -0.031 119.876 119.914 -0.012 0.000 2.287 89 V HA -0.312 3.810 4.120 0.003 0.000 0.248 89 V C 2.183 178.203 176.094 -0.123 0.000 1.053 89 V CA 1.994 64.200 62.300 -0.156 0.000 1.027 89 V CB -0.516 31.155 31.823 -0.254 0.000 0.646 89 V HN 0.434 nan 8.190 nan 0.000 0.447 90 D N -0.699 119.751 120.400 0.083 0.000 2.123 90 D HA -0.214 4.428 4.640 0.003 0.000 0.196 90 D C 2.059 178.415 176.300 0.094 0.000 0.992 90 D CA 1.599 55.698 54.000 0.165 0.000 0.833 90 D CB -0.267 40.672 40.800 0.230 0.000 0.954 90 D HN 0.391 nan 8.370 nan 0.000 0.455 91 M N 0.332 119.967 119.600 0.059 0.000 2.117 91 M HA -0.175 4.307 4.480 0.003 0.000 0.262 91 M C 1.989 178.314 176.300 0.041 0.000 1.065 91 M CA 1.174 56.496 55.300 0.037 0.000 1.114 91 M CB 0.082 32.690 32.600 0.013 0.000 1.361 91 M HN -0.141 nan 8.290 nan 0.000 0.408 92 V N 0.898 120.831 119.914 0.032 0.000 2.261 92 V HA -0.312 3.810 4.120 0.003 0.000 0.246 92 V C 2.000 178.164 176.094 0.117 0.000 1.047 92 V CA 2.381 64.734 62.300 0.089 0.000 1.015 92 V CB -1.162 30.673 31.823 0.021 0.000 0.642 92 V HN 0.577 nan 8.190 nan 0.000 0.446 93 N N 0.164 118.890 118.700 0.042 0.000 2.104 93 N HA -0.186 4.556 4.740 0.003 0.000 0.190 93 N C 1.464 177.044 175.510 0.117 0.000 1.024 93 N CA 1.604 54.706 53.050 0.088 0.000 0.853 93 N CB -0.202 38.404 38.487 0.197 0.000 1.008 93 N HN 0.460 nan 8.380 nan 0.000 0.424 94 D N -0.944 119.523 120.400 0.111 0.000 2.144 94 D HA -0.050 4.592 4.640 0.003 0.000 0.200 94 D C 1.878 178.242 176.300 0.106 0.000 0.978 94 D CA 1.228 55.286 54.000 0.096 0.000 0.833 94 D CB -0.832 40.013 40.800 0.076 0.000 0.961 94 D HN 0.426 nan 8.370 nan 0.000 0.470 95 G N 0.700 109.580 108.800 0.133 0.000 2.418 95 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 95 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 95 G C 1.863 176.962 174.900 0.333 0.000 1.158 95 G CA 0.763 45.976 45.100 0.189 0.000 0.771 95 G HN 0.235 nan 8.290 nan 0.000 0.545 96 V N 0.905 120.989 119.914 0.284 0.000 2.295 96 V HA -0.168 3.954 4.120 0.003 0.000 0.246 96 V C 2.685 178.835 176.094 0.095 0.000 1.049 96 V CA 2.343 64.698 62.300 0.091 0.000 1.024 96 V CB -0.332 31.460 31.823 -0.051 0.000 0.648 96 V HN 0.495 nan 8.190 nan 0.000 0.447 97 E N 0.645 120.905 120.200 0.099 0.000 2.085 97 E HA -0.239 4.113 4.350 0.003 0.000 0.194 97 E C 1.761 178.425 176.600 0.107 0.000 0.994 97 E CA 1.787 58.241 56.400 0.090 0.000 0.801 97 E CB -0.391 29.355 29.700 0.076 0.000 0.743 97 E HN 0.596 nan 8.360 nan 0.000 0.453 98 D N -0.295 120.172 120.400 0.111 0.000 2.097 98 D HA -0.154 4.488 4.640 0.003 0.000 0.195 98 D C 1.858 178.242 176.300 0.140 0.000 0.989 98 D CA 1.007 55.071 54.000 0.107 0.000 0.827 98 D CB -0.375 40.475 40.800 0.083 0.000 0.966 98 D HN 0.220 nan 8.370 nan 0.000 0.456 99 L N 0.923 122.244 121.223 0.163 0.000 2.056 99 L HA -0.050 4.292 4.340 0.003 0.000 0.207 99 L C 2.257 179.298 176.870 0.285 0.000 1.078 99 L CA 1.486 56.448 54.840 0.202 0.000 0.749 99 L CB -0.471 41.686 42.059 0.163 0.000 0.901 99 L HN -0.123 nan 8.230 nan 0.000 0.433 100 R N -1.315 119.315 120.500 0.217 0.000 2.091 100 R HA -0.211 4.131 4.340 0.003 0.000 0.238 100 R C 2.348 178.806 176.300 0.263 0.000 1.136 100 R CA 2.126 58.362 56.100 0.227 0.000 0.959 100 R CB -0.687 29.689 30.300 0.126 0.000 0.856 100 R HN 0.517 nan 8.270 nan 0.000 0.437 101 C N 0.650 120.068 119.300 0.196 0.000 2.429 101 C HA -0.047 4.415 4.460 0.003 0.000 0.277 101 C C 2.425 177.529 174.990 0.190 0.000 1.262 101 C CA 0.885 60.002 59.018 0.165 0.000 1.733 101 C CB -0.642 27.169 27.740 0.118 0.000 2.010 101 C HN 0.531 nan 8.230 nan 0.000 0.483 102 K N -0.379 120.167 120.400 0.244 0.000 2.057 102 K HA -0.198 4.124 4.320 0.003 0.000 0.207 102 K C 1.949 178.764 176.600 0.359 0.000 1.049 102 K CA 1.815 58.288 56.287 0.310 0.000 0.931 102 K CB -0.444 32.271 32.500 0.358 0.000 0.714 102 K HN 0.664 nan 8.250 nan 0.000 0.440 103 Y N 1.742 122.209 120.300 0.278 0.000 2.097 103 Y HA -0.231 4.321 4.550 0.004 0.000 0.282 103 Y C 1.895 177.772 175.900 -0.039 0.000 1.152 103 Y CA 1.494 59.626 58.100 0.054 0.000 1.136 103 Y CB -0.198 38.339 38.460 0.128 0.000 0.975 103 Y HN -0.061 nan 8.280 nan 0.000 0.498 104 I N -0.680 119.971 120.570 0.135 0.000 2.226 104 I HA -0.345 3.827 4.170 0.003 0.000 0.245 104 I C 2.819 178.899 176.117 -0.062 0.000 1.100 104 I CA 1.653 62.966 61.300 0.021 0.000 1.374 104 I CB -0.699 37.381 38.000 0.134 0.000 1.057 104 I HN 0.291 nan 8.210 nan 0.000 0.413 105 S N 1.062 116.760 115.700 -0.003 0.000 2.353 105 S HA -0.239 4.233 4.470 0.003 0.000 0.222 105 S C 2.061 176.624 174.600 -0.061 0.000 1.035 105 S CA 1.757 59.953 58.200 -0.007 0.000 1.025 105 S CB -0.464 62.764 63.200 0.046 0.000 0.902 105 S HN 0.333 nan 8.310 nan 0.000 0.440 106 L N 1.964 123.112 121.223 -0.125 0.000 1.978 106 L HA -0.135 4.207 4.340 0.003 0.000 0.218 106 L C 2.171 178.941 176.870 -0.167 0.000 1.075 106 L CA 2.043 56.754 54.840 -0.215 0.000 0.767 106 L CB -0.802 40.942 42.059 -0.525 0.000 0.890 106 L HN 0.351 nan 8.230 nan 0.000 0.434 107 I N -1.012 119.388 120.570 -0.284 0.000 2.163 107 I HA -0.261 3.911 4.170 0.003 0.000 0.243 107 I C 2.502 178.545 176.117 -0.124 0.000 1.085 107 I CA 1.526 62.696 61.300 -0.217 0.000 1.347 107 I CB -1.171 36.575 38.000 -0.422 0.000 1.044 107 I HN 0.191 nan 8.210 nan 0.000 0.408 108 V N 0.299 120.146 119.914 -0.112 0.000 2.599 108 V HA -0.116 4.006 4.120 0.003 0.000 0.245 108 V C 2.304 178.370 176.094 -0.046 0.000 1.046 108 V CA 1.951 64.204 62.300 -0.078 0.000 1.065 108 V CB -0.544 31.242 31.823 -0.062 0.000 0.703 108 V HN 0.588 nan 8.190 nan 0.000 0.464 109 T N -4.013 110.521 114.554 -0.032 0.000 2.971 109 T HA 0.154 4.506 4.350 0.003 0.000 0.252 109 T C 0.894 175.592 174.700 -0.002 0.000 1.022 109 T CA 0.625 62.717 62.100 -0.013 0.000 0.980 109 T CB 0.052 68.917 68.868 -0.005 0.000 1.044 109 T HN 0.314 nan 8.240 nan 0.000 0.501 110 N N -0.187 118.514 118.700 0.000 0.000 2.498 110 N HA 0.221 4.963 4.740 0.003 0.000 0.272 110 N C -0.162 175.349 175.510 0.003 0.000 1.534 110 N CA -0.479 52.573 53.050 0.004 0.000 0.873 110 N CB -0.172 38.313 38.487 -0.004 0.000 1.415 110 N HN 0.259 nan 8.380 nan 0.000 0.496 111 Y N 1.140 121.381 120.300 -0.098 0.000 2.070 111 Y HA -0.181 4.371 4.550 0.002 0.000 0.280 111 Y C 1.691 177.547 175.900 -0.073 0.000 1.148 111 Y CA 2.197 60.226 58.100 -0.118 0.000 1.125 111 Y CB 0.301 38.682 38.460 -0.131 0.000 0.975 111 Y HN 0.155 nan 8.280 nan 0.000 0.492 112 E N 0.124 120.387 120.200 0.104 0.000 2.031 112 E HA -0.156 4.196 4.350 0.003 0.000 0.193 112 E C 2.276 178.853 176.600 -0.037 0.000 0.994 112 E CA 1.561 57.987 56.400 0.043 0.000 0.800 112 E CB -0.633 29.115 29.700 0.081 0.000 0.752 112 E HN 0.528 nan 8.360 nan 0.000 0.447 113 A N 0.062 122.869 122.820 -0.022 0.000 2.016 113 A HA 0.108 4.430 4.320 0.003 0.000 0.217 113 A C 2.239 179.801 177.584 -0.037 0.000 1.162 113 A CA 1.343 53.367 52.037 -0.022 0.000 0.662 113 A CB -0.522 18.475 19.000 -0.005 0.000 0.812 113 A HN 0.315 nan 8.150 nan 0.000 0.450 114 G N -0.727 108.035 108.800 -0.063 0.000 2.744 114 G HA2 -0.023 3.939 3.960 0.003 0.000 0.211 114 G HA3 -0.023 3.939 3.960 0.003 0.000 0.211 114 G C 1.449 176.315 174.900 -0.057 0.000 1.146 114 G CA 0.708 45.782 45.100 -0.043 0.000 0.787 114 G HN 0.510 nan 8.290 nan 0.000 0.534 115 K N 0.670 120.960 120.400 -0.184 0.000 2.026 115 K HA -0.136 4.186 4.320 0.003 0.000 0.208 115 K C 1.986 178.563 176.600 -0.037 0.000 1.048 115 K CA 1.749 57.904 56.287 -0.220 0.000 0.929 115 K CB -0.197 32.015 32.500 -0.480 0.000 0.713 115 K HN 0.231 nan 8.250 nan 0.000 0.439 116 D N 0.586 120.964 120.400 -0.037 0.000 2.103 116 D HA -0.200 4.442 4.640 0.003 0.000 0.190 116 D C 1.491 177.813 176.300 0.037 0.000 0.997 116 D CA 1.925 55.928 54.000 0.005 0.000 0.833 116 D CB -0.088 40.709 40.800 -0.004 0.000 0.961 116 D HN 0.203 nan 8.370 nan 0.000 0.447 117 D N -1.097 119.326 120.400 0.039 0.000 2.104 117 D HA -0.199 4.443 4.640 0.003 0.000 0.194 117 D C 1.785 178.127 176.300 0.070 0.000 0.994 117 D CA 0.832 54.859 54.000 0.045 0.000 0.830 117 D CB -0.644 40.180 40.800 0.040 0.000 0.959 117 D HN 0.358 nan 8.370 nan 0.000 0.452 118 Y N 1.326 121.620 120.300 -0.011 0.000 2.081 118 Y HA -0.270 4.282 4.550 0.003 0.000 0.280 118 Y C 2.324 178.251 175.900 0.045 0.000 1.163 118 Y CA 1.395 59.506 58.100 0.017 0.000 1.135 118 Y CB -0.358 38.102 38.460 -0.001 0.000 0.970 118 Y HN -0.180 nan 8.280 nan 0.000 0.498 119 V N 0.292 120.342 119.914 0.228 0.000 2.407 119 V HA -0.307 3.815 4.120 0.003 0.000 0.248 119 V C 2.178 178.312 176.094 0.068 0.000 1.055 119 V CA 2.222 64.621 62.300 0.166 0.000 1.049 119 V CB -0.567 31.343 31.823 0.146 0.000 0.662 119 V HN 0.333 nan 8.190 nan 0.000 0.455 120 K N 0.334 120.758 120.400 0.040 0.000 2.097 120 K HA -0.110 4.212 4.320 0.003 0.000 0.206 120 K C 2.117 178.711 176.600 -0.010 0.000 1.049 120 K CA 1.526 57.823 56.287 0.017 0.000 0.933 120 K CB -0.349 32.159 32.500 0.013 0.000 0.717 120 K HN 0.491 nan 8.250 nan 0.000 0.442 121 A N 0.596 123.383 122.820 -0.056 0.000 2.123 121 A HA -0.026 4.296 4.320 0.003 0.000 0.214 121 A C 1.863 179.374 177.584 -0.122 0.000 1.152 121 A CA 0.420 52.398 52.037 -0.097 0.000 0.728 121 A CB -0.224 18.688 19.000 -0.147 0.000 0.814 121 A HN 0.177 nan 8.150 nan 0.000 0.464 122 L N 0.748 121.903 121.223 -0.114 0.000 2.012 122 L HA -0.045 4.297 4.340 0.003 0.000 0.210 122 L C -0.790 176.072 176.870 -0.013 0.000 1.073 122 L CA 2.362 57.144 54.840 -0.097 0.000 0.748 122 L CB -1.285 40.790 42.059 0.027 0.000 0.891 122 L HN 0.141 nan 8.230 nan 0.000 0.431 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.613 178.996 177.300 0.138 0.000 1.153 123 P CA 1.877 65.128 63.100 0.251 0.000 0.858 123 P CB -0.416 31.435 31.700 0.252 0.000 0.789 124 G N -0.463 108.364 108.800 0.044 0.000 2.432 124 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 124 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 124 G C 1.523 176.376 174.900 -0.078 0.000 1.135 124 G CA 0.543 45.637 45.100 -0.011 0.000 0.767 124 G HN 0.239 nan 8.290 nan 0.000 0.550 125 Q N -0.199 119.541 119.800 -0.100 0.000 2.245 125 Q HA 0.186 4.528 4.340 0.003 0.000 0.201 125 Q C 2.643 178.576 176.000 -0.111 0.000 0.955 125 Q CA 0.433 56.167 55.803 -0.116 0.000 0.870 125 Q CB -0.067 28.593 28.738 -0.129 0.000 0.945 125 Q HN 0.494 nan 8.270 nan 0.000 0.461 126 L N 0.217 121.328 121.223 -0.186 0.000 2.162 126 L HA -0.026 4.316 4.340 0.003 0.000 0.205 126 L C 2.482 179.065 176.870 -0.478 0.000 1.086 126 L CA 0.538 55.197 54.840 -0.302 0.000 0.778 126 L CB -0.314 41.392 42.059 -0.589 0.000 0.928 126 L HN 0.124 nan 8.230 nan 0.000 0.446 127 K N 0.726 120.846 120.400 -0.466 0.000 2.089 127 K HA -0.214 4.108 4.320 0.003 0.000 0.210 127 K C -0.555 175.896 176.600 -0.249 0.000 1.048 127 K CA 1.833 57.957 56.287 -0.272 0.000 0.926 127 K CB -0.768 31.737 32.500 0.009 0.000 0.714 127 K HN 0.166 nan 8.250 nan 0.000 0.448 128 P HA -0.151 nan 4.420 nan 0.000 0.216 128 P C 0.737 177.751 177.300 -0.477 0.000 1.150 128 P CA 1.353 64.176 63.100 -0.461 0.000 0.837 128 P CB -0.049 31.241 31.700 -0.683 0.000 0.786 129 F N -0.388 119.432 119.950 -0.218 0.000 2.259 129 F HA -0.066 4.463 4.527 0.003 0.000 0.298 129 F C 2.457 178.112 175.800 -0.242 0.000 1.088 129 F CA 0.977 58.834 58.000 -0.238 0.000 1.358 129 F CB -1.207 37.632 39.000 -0.270 0.000 1.040 129 F HN -0.053 nan 8.300 nan 0.000 0.505 130 E N 0.510 120.659 120.200 -0.085 0.000 2.051 130 E HA -0.156 4.196 4.350 0.003 0.000 0.192 130 E C 2.072 178.650 176.600 -0.037 0.000 0.991 130 E CA 2.143 58.516 56.400 -0.044 0.000 0.799 130 E CB -0.536 29.196 29.700 0.054 0.000 0.748 130 E HN 0.224 nan 8.360 nan 0.000 0.449 131 T N 1.040 115.558 114.554 -0.060 0.000 2.684 131 T HA -0.159 4.193 4.350 0.003 0.000 0.267 131 T C 1.848 176.505 174.700 -0.071 0.000 1.036 131 T CA 1.521 63.585 62.100 -0.061 0.000 1.148 131 T CB -0.343 68.475 68.868 -0.082 0.000 0.863 131 T HN 0.117 nan 8.240 nan 0.000 0.436 132 L N 0.307 121.473 121.223 -0.095 0.000 2.012 132 L HA -0.087 4.255 4.340 0.003 0.000 0.210 132 L C 2.561 179.387 176.870 -0.073 0.000 1.073 132 L CA 1.231 56.023 54.840 -0.080 0.000 0.748 132 L CB -0.662 41.352 42.059 -0.075 0.000 0.891 132 L HN 0.244 nan 8.230 nan 0.000 0.431 133 L N -0.338 120.827 121.223 -0.096 0.000 2.013 133 L HA -0.266 4.076 4.340 0.003 0.000 0.212 133 L C 2.912 179.747 176.870 -0.058 0.000 1.073 133 L CA 1.783 56.561 54.840 -0.103 0.000 0.753 133 L CB -0.739 41.231 42.059 -0.148 0.000 0.890 133 L HN 0.458 nan 8.230 nan 0.000 0.432 134 S N -0.723 114.952 115.700 -0.042 0.000 2.419 134 S HA -0.265 4.207 4.470 0.003 0.000 0.235 134 S C 1.757 176.342 174.600 -0.025 0.000 1.019 134 S CA 1.265 59.450 58.200 -0.025 0.000 0.982 134 S CB -0.311 62.881 63.200 -0.013 0.000 0.789 134 S HN 0.532 nan 8.310 nan 0.000 0.490 135 Q N 0.623 120.404 119.800 -0.032 0.000 2.360 135 Q HA 0.288 4.631 4.340 0.003 0.000 0.202 135 Q C -0.122 175.865 176.000 -0.022 0.000 0.915 135 Q CA 0.024 55.811 55.803 -0.026 0.000 0.943 135 Q CB 0.081 28.800 28.738 -0.031 0.000 1.064 135 Q HN 0.539 nan 8.270 nan 0.000 0.511 136 N N 0.756 119.442 118.700 -0.024 0.000 2.626 136 N HA 0.083 4.825 4.740 0.003 0.000 0.249 136 N C -1.243 174.258 175.510 -0.016 0.000 1.021 136 N CA -0.187 52.854 53.050 -0.015 0.000 0.886 136 N CB 0.462 38.943 38.487 -0.010 0.000 1.149 136 N HN -0.040 nan 8.380 nan 0.000 0.517 137 Q N 2.338 122.131 119.800 -0.011 0.000 2.435 137 Q HA -0.202 4.140 4.340 0.003 0.000 0.312 137 Q C 0.705 176.692 176.000 -0.023 0.000 1.333 137 Q CA 0.942 56.736 55.803 -0.014 0.000 0.883 137 Q CB -1.505 27.227 28.738 -0.011 0.000 1.170 137 Q HN 1.008 nan 8.270 nan 0.000 0.443 138 G N -1.493 107.295 108.800 -0.020 0.000 2.269 138 G HA2 -0.203 3.759 3.960 0.003 0.000 0.277 138 G HA3 -0.203 3.759 3.960 0.003 0.000 0.277 138 G C 0.792 175.677 174.900 -0.024 0.000 1.008 138 G CA 0.935 46.023 45.100 -0.020 0.000 0.774 138 G HN 1.678 nan 8.290 nan 0.000 0.511 139 G N -1.359 107.421 108.800 -0.034 0.000 2.143 139 G HA2 -0.293 3.669 3.960 0.003 0.000 0.249 139 G HA3 -0.293 3.669 3.960 0.003 0.000 0.249 139 G C 0.847 175.722 174.900 -0.042 0.000 0.981 139 G CA 1.309 46.385 45.100 -0.040 0.000 0.665 139 G HN 0.894 nan 8.290 nan 0.000 0.528 140 K N -0.177 120.185 120.400 -0.062 0.000 2.367 140 K HA 0.176 4.498 4.320 0.003 0.000 0.194 140 K C 2.236 178.724 176.600 -0.187 0.000 1.027 140 K CA 1.216 57.449 56.287 -0.090 0.000 1.075 140 K CB 0.270 32.730 32.500 -0.068 0.000 0.845 140 K HN 0.609 nan 8.250 nan 0.000 0.529 141 T N -1.900 112.512 114.554 -0.235 0.000 2.818 141 T HA 0.299 4.651 4.350 0.003 0.000 0.177 141 T C 0.230 174.419 174.700 -0.852 0.000 0.760 141 T CA -0.297 61.478 62.100 -0.541 0.000 1.490 141 T CB -0.018 68.709 68.868 -0.236 0.000 2.555 141 T HN -0.137 nan 8.240 nan 0.000 0.410 142 F N -0.975 119.013 119.950 0.063 0.000 2.691 142 F HA 0.662 5.191 4.527 0.003 0.000 0.334 142 F C 1.032 176.853 175.800 0.035 0.000 1.107 142 F CA -1.427 56.636 58.000 0.104 0.000 0.991 142 F CB 0.912 39.918 39.000 0.009 0.000 1.400 142 F HN 0.162 nan 8.300 nan 0.000 0.503 143 I N 0.519 121.211 120.570 0.204 0.000 2.394 143 I HA 0.030 4.202 4.170 0.003 0.000 0.251 143 I C -0.009 176.112 176.117 0.006 0.000 1.136 143 I CA 1.327 62.619 61.300 -0.015 0.000 1.425 143 I CB 0.043 37.995 38.000 -0.080 0.000 1.079 143 I HN 0.111 nan 8.210 nan 0.000 0.425 144 V N 0.821 120.760 119.914 0.042 0.000 2.623 144 V HA 0.715 4.837 4.120 0.003 0.000 0.304 144 V C 0.344 176.473 176.094 0.058 0.000 1.054 144 V CA -0.349 61.962 62.300 0.020 0.000 0.882 144 V CB 0.612 32.418 31.823 -0.029 0.000 1.002 144 V HN 0.585 nan 8.190 nan 0.000 0.424 145 G N 4.464 113.300 108.800 0.060 0.000 2.601 145 G HA2 -0.188 3.774 3.960 0.003 0.000 0.252 145 G HA3 -0.188 3.774 3.960 0.003 0.000 0.252 145 G C -0.032 174.959 174.900 0.153 0.000 1.294 145 G CA 0.415 45.559 45.100 0.073 0.000 0.912 145 G HN 0.684 nan 8.290 nan 0.000 0.574 146 D N 1.153 121.643 120.400 0.150 0.000 2.431 146 D HA 0.195 4.837 4.640 0.003 0.000 0.213 146 D C 0.918 177.392 176.300 0.290 0.000 1.130 146 D CA 0.583 54.726 54.000 0.239 0.000 0.834 146 D CB 0.637 41.516 40.800 0.131 0.000 0.985 146 D HN 0.514 nan 8.370 nan 0.000 0.504 147 Q N 0.366 120.194 119.800 0.045 0.000 2.413 147 Q HA 0.431 4.773 4.340 0.003 0.000 0.276 147 Q C -0.428 175.032 176.000 -0.899 0.000 1.099 147 Q CA -0.907 54.671 55.803 -0.376 0.000 0.814 147 Q CB 3.058 31.681 28.738 -0.192 0.000 1.379 147 Q HN 0.074 nan 8.270 nan 0.000 0.436 148 I N 1.824 121.511 120.570 -1.472 0.000 2.752 148 I HA -0.008 4.164 4.170 0.003 0.000 0.287 148 I C -0.094 175.725 176.117 -0.495 0.000 1.188 148 I CA 0.756 61.359 61.300 -1.163 0.000 1.427 148 I CB 0.494 37.950 38.000 -0.907 0.000 1.365 148 I HN 0.748 nan 8.210 nan 0.000 0.585 149 S N 5.398 120.866 115.700 -0.387 0.000 2.671 149 S HA 0.370 4.842 4.470 0.003 0.000 0.299 149 S C 0.643 175.108 174.600 -0.225 0.000 1.116 149 S CA -0.639 57.389 58.200 -0.287 0.000 0.912 149 S CB 1.166 64.137 63.200 -0.380 0.000 1.130 149 S HN 0.634 nan 8.310 nan 0.000 0.501 150 F N 0.287 120.182 119.950 -0.092 0.000 2.202 150 F HA 0.169 4.698 4.527 0.004 0.000 0.301 150 F C 2.238 178.020 175.800 -0.031 0.000 1.082 150 F CA 0.914 58.906 58.000 -0.013 0.000 1.313 150 F CB -1.230 37.662 39.000 -0.180 0.000 1.024 150 F HN 0.642 nan 8.300 nan 0.000 0.495 151 A N 0.648 123.047 122.820 -0.701 0.000 2.019 151 A HA -0.158 4.164 4.320 0.003 0.000 0.219 151 A C 2.021 179.500 177.584 -0.175 0.000 1.164 151 A CA 1.703 53.509 52.037 -0.385 0.000 0.644 151 A CB -0.985 17.718 19.000 -0.495 0.000 0.805 151 A HN 0.492 nan 8.150 nan 0.000 0.449 152 D N -0.970 119.306 120.400 -0.207 0.000 2.104 152 D HA -0.180 4.462 4.640 0.003 0.000 0.194 152 D C 1.670 177.863 176.300 -0.179 0.000 0.994 152 D CA 1.626 55.544 54.000 -0.137 0.000 0.830 152 D CB -0.292 40.346 40.800 -0.270 0.000 0.959 152 D HN 0.618 nan 8.370 nan 0.000 0.452 153 Y N 1.090 121.361 120.300 -0.048 0.000 2.181 153 Y HA -0.148 4.404 4.550 0.003 0.000 0.288 153 Y C 2.307 178.178 175.900 -0.048 0.000 1.146 153 Y CA 0.841 58.904 58.100 -0.062 0.000 1.164 153 Y CB -0.688 37.715 38.460 -0.095 0.000 0.982 153 Y HN -0.054 nan 8.280 nan 0.000 0.515 154 N N 0.525 119.290 118.700 0.109 0.000 2.084 154 N HA -0.158 4.584 4.740 0.003 0.000 0.190 154 N C 1.821 177.312 175.510 -0.032 0.000 1.030 154 N CA 1.037 54.109 53.050 0.038 0.000 0.849 154 N CB -0.500 38.016 38.487 0.049 0.000 1.012 154 N HN 0.300 nan 8.380 nan 0.000 0.423 155 L N 0.414 121.593 121.223 -0.074 0.000 2.017 155 L HA -0.034 4.308 4.340 0.003 0.000 0.208 155 L C 2.144 178.978 176.870 -0.060 0.000 1.073 155 L CA 1.354 56.091 54.840 -0.172 0.000 0.745 155 L CB -1.131 40.808 42.059 -0.200 0.000 0.894 155 L HN 0.270 nan 8.230 nan 0.000 0.432 156 L N -0.082 121.163 121.223 0.036 0.000 2.012 156 L HA -0.256 4.086 4.340 0.003 0.000 0.210 156 L C 2.181 179.067 176.870 0.027 0.000 1.073 156 L CA 2.407 57.266 54.840 0.031 0.000 0.748 156 L CB -1.064 40.965 42.059 -0.050 0.000 0.891 156 L HN 0.532 nan 8.230 nan 0.000 0.431 157 D N -1.048 119.374 120.400 0.037 0.000 2.104 157 D HA -0.265 4.377 4.640 0.003 0.000 0.194 157 D C 2.179 178.482 176.300 0.005 0.000 0.994 157 D CA 1.600 55.630 54.000 0.049 0.000 0.830 157 D CB -0.194 40.643 40.800 0.062 0.000 0.959 157 D HN 0.335 nan 8.370 nan 0.000 0.452 158 L N -0.017 121.186 121.223 -0.033 0.000 2.042 158 L HA -0.105 4.237 4.340 0.003 0.000 0.210 158 L C 2.133 179.047 176.870 0.073 0.000 1.076 158 L CA 1.424 56.249 54.840 -0.024 0.000 0.749 158 L CB -0.298 41.690 42.059 -0.118 0.000 0.893 158 L HN 0.203 nan 8.230 nan 0.000 0.432 159 L N -1.607 119.618 121.223 0.003 0.000 2.056 159 L HA -0.209 4.133 4.340 0.003 0.000 0.207 159 L C 2.455 179.380 176.870 0.092 0.000 1.078 159 L CA 1.057 55.922 54.840 0.042 0.000 0.749 159 L CB -0.603 41.471 42.059 0.025 0.000 0.901 159 L HN 0.266 nan 8.230 nan 0.000 0.433 160 L N 0.352 121.617 121.223 0.070 0.000 2.012 160 L HA -0.247 4.095 4.340 0.003 0.000 0.210 160 L C 2.589 179.497 176.870 0.063 0.000 1.073 160 L CA 1.719 56.607 54.840 0.081 0.000 0.748 160 L CB -0.619 41.503 42.059 0.104 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.431 161 I N -3.332 117.236 120.570 -0.004 0.000 2.546 161 I HA -0.219 3.953 4.170 0.003 0.000 0.255 161 I C 2.151 178.197 176.117 -0.118 0.000 1.163 161 I CA 1.400 62.633 61.300 -0.110 0.000 1.457 161 I CB -0.591 37.199 38.000 -0.349 0.000 1.092 161 I HN 0.221 nan 8.210 nan 0.000 0.434 162 H N 1.258 120.325 119.070 -0.005 0.000 2.436 162 H HA 0.037 4.595 4.556 0.003 0.000 0.294 162 H C 2.101 177.502 175.328 0.122 0.000 1.048 162 H CA 1.237 57.348 56.048 0.104 0.000 1.353 162 H CB 0.094 29.918 29.762 0.102 0.000 1.414 162 H HN 0.304 nan 8.280 nan 0.000 0.536 163 E N 0.273 120.584 120.200 0.184 0.000 2.204 163 E HA -0.105 4.247 4.350 0.003 0.000 0.195 163 E C 2.203 178.873 176.600 0.117 0.000 0.990 163 E CA 0.535 57.020 56.400 0.142 0.000 0.821 163 E CB 0.013 29.782 29.700 0.116 0.000 0.750 163 E HN 0.297 nan 8.360 nan 0.000 0.477 164 V N 0.966 120.942 119.914 0.102 0.000 2.407 164 V HA -0.191 3.931 4.120 0.003 0.000 0.245 164 V C 2.367 178.528 176.094 0.112 0.000 1.041 164 V CA 1.006 63.360 62.300 0.091 0.000 1.040 164 V CB -0.328 31.538 31.823 0.072 0.000 0.671 164 V HN 0.167 nan 8.190 nan 0.000 0.455 165 L N 0.595 121.899 121.223 0.135 0.000 2.056 165 L HA 0.157 4.499 4.340 0.003 0.000 0.207 165 L C 1.262 178.222 176.870 0.151 0.000 1.078 165 L CA 2.131 57.066 54.840 0.159 0.000 0.749 165 L CB -0.323 41.842 42.059 0.175 0.000 0.901 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 A N -0.401 122.520 122.820 0.169 0.000 2.943 166 A HA 0.590 4.912 4.320 0.003 0.000 0.327 166 A C -2.569 175.099 177.584 0.140 0.000 1.141 166 A CA -1.180 50.953 52.037 0.160 0.000 0.773 166 A CB -0.239 18.886 19.000 0.208 0.000 1.143 166 A HN 0.077 nan 8.150 nan 0.000 0.463 167 P HA 0.267 nan 4.420 nan 0.000 0.261 167 P C 1.186 178.540 177.300 0.090 0.000 1.183 167 P CA 2.153 65.309 63.100 0.094 0.000 0.761 167 P CB 0.762 32.506 31.700 0.074 0.000 0.785 168 G N 2.481 111.337 108.800 0.092 0.000 2.176 168 G HA2 -0.356 3.606 3.960 0.003 0.000 0.253 168 G HA3 -0.356 3.606 3.960 0.003 0.000 0.253 168 G C 1.096 176.061 174.900 0.108 0.000 0.979 168 G CA 0.144 45.295 45.100 0.084 0.000 0.641 168 G HN 0.684 nan 8.290 nan 0.000 0.530 169 C N -0.411 118.976 119.300 0.145 0.000 2.419 169 C HA 0.399 4.861 4.460 0.003 0.000 0.283 169 C C 2.408 177.559 174.990 0.269 0.000 1.373 169 C CA 1.122 60.256 59.018 0.193 0.000 1.781 169 C CB -1.165 26.704 27.740 0.214 0.000 1.886 169 C HN 0.452 nan 8.230 nan 0.000 0.520 170 L N 0.816 122.178 121.223 0.233 0.000 2.567 170 L HA 0.103 4.445 4.340 0.003 0.000 0.225 170 L C 2.173 179.168 176.870 0.208 0.000 1.119 170 L CA 0.928 55.950 54.840 0.303 0.000 0.871 170 L CB -0.682 41.500 42.059 0.205 0.000 1.036 170 L HN 0.278 nan 8.230 nan 0.000 0.459 171 D N 1.362 121.823 120.400 0.102 0.000 2.149 171 D HA -0.198 4.444 4.640 0.003 0.000 0.198 171 D C 2.109 178.368 176.300 -0.068 0.000 0.990 171 D CA 1.346 55.359 54.000 0.023 0.000 0.839 171 D CB 0.306 41.112 40.800 0.011 0.000 0.948 171 D HN 0.262 nan 8.370 nan 0.000 0.460 172 A N -1.030 121.662 122.820 -0.213 0.000 2.206 172 A HA 0.097 4.419 4.320 0.003 0.000 0.211 172 A C 0.041 177.223 177.584 -0.670 0.000 1.158 172 A CA 0.176 51.911 52.037 -0.504 0.000 0.761 172 A CB -0.296 18.273 19.000 -0.719 0.000 0.801 172 A HN 0.212 nan 8.150 nan 0.000 0.473 173 F N -0.248 119.709 119.950 0.012 0.000 2.451 173 F HA 0.334 4.863 4.527 0.004 0.000 0.367 173 F C -1.769 174.037 175.800 0.011 0.000 1.100 173 F CA -2.453 55.553 58.000 0.009 0.000 1.171 173 F CB 1.383 40.391 39.000 0.013 0.000 1.405 173 F HN -0.008 nan 8.300 nan 0.000 0.482 174 P HA -0.146 nan 4.420 nan 0.000 0.217 174 P C 1.614 178.964 177.300 0.083 0.000 1.150 174 P CA 1.412 64.555 63.100 0.072 0.000 0.832 174 P CB 0.541 32.260 31.700 0.032 0.000 0.787 175 L N -1.252 120.023 121.223 0.086 0.000 2.027 175 L HA -0.110 4.232 4.340 0.003 0.000 0.206 175 L C 2.851 179.767 176.870 0.077 0.000 1.074 175 L CA 1.172 56.047 54.840 0.058 0.000 0.745 175 L CB -1.190 40.881 42.059 0.020 0.000 0.898 175 L HN -0.117 nan 8.230 nan 0.000 0.433 176 L N -0.780 120.495 121.223 0.086 0.000 2.012 176 L HA -0.229 4.113 4.340 0.003 0.000 0.210 176 L C 2.897 179.866 176.870 0.164 0.000 1.073 176 L CA 1.330 56.224 54.840 0.090 0.000 0.748 176 L CB -0.569 41.520 42.059 0.050 0.000 0.891 176 L HN 0.227 nan 8.230 nan 0.000 0.431 177 S N -0.528 115.261 115.700 0.149 0.000 2.359 177 S HA -0.217 4.255 4.470 0.003 0.000 0.224 177 S C 2.116 176.775 174.600 0.098 0.000 1.035 177 S CA 1.393 59.666 58.200 0.121 0.000 1.018 177 S CB -0.157 63.105 63.200 0.103 0.000 0.876 177 S HN 0.461 nan 8.310 nan 0.000 0.448 178 A N -0.043 122.830 122.820 0.090 0.000 1.902 178 A HA -0.086 4.236 4.320 0.003 0.000 0.217 178 A C 1.995 179.625 177.584 0.077 0.000 1.181 178 A CA 1.763 53.838 52.037 0.063 0.000 0.623 178 A CB -1.176 17.850 19.000 0.044 0.000 0.818 178 A HN 0.763 nan 8.150 nan 0.000 0.443 179 Y N 0.687 120.967 120.300 -0.034 0.000 2.165 179 Y HA -0.218 4.334 4.550 0.003 0.000 0.286 179 Y C 2.274 178.146 175.900 -0.046 0.000 1.155 179 Y CA 2.050 60.114 58.100 -0.059 0.000 1.164 179 Y CB -0.343 38.082 38.460 -0.058 0.000 0.978 179 Y HN 0.071 nan 8.280 nan 0.000 0.513 180 V N 0.190 120.138 119.914 0.057 0.000 2.295 180 V HA -0.284 3.838 4.120 0.003 0.000 0.246 180 V C 2.641 178.695 176.094 -0.067 0.000 1.049 180 V CA 2.019 64.298 62.300 -0.035 0.000 1.024 180 V CB -1.584 30.273 31.823 0.056 0.000 0.648 180 V HN 0.637 nan 8.190 nan 0.000 0.447 181 G N -0.550 108.236 108.800 -0.024 0.000 2.440 181 G HA2 -0.312 3.650 3.960 0.003 0.000 0.218 181 G HA3 -0.312 3.650 3.960 0.003 0.000 0.218 181 G C 1.730 176.594 174.900 -0.059 0.000 1.154 181 G CA 1.051 46.135 45.100 -0.028 0.000 0.767 181 G HN 0.441 nan 8.290 nan 0.000 0.552 182 R N -0.602 119.846 120.500 -0.086 0.000 2.066 182 R HA 0.035 4.377 4.340 0.003 0.000 0.232 182 R C 2.484 178.701 176.300 -0.138 0.000 1.131 182 R CA 0.991 57.026 56.100 -0.107 0.000 0.955 182 R CB -0.330 29.895 30.300 -0.124 0.000 0.851 182 R HN 0.300 nan 8.270 nan 0.000 0.432 183 L N 0.425 121.507 121.223 -0.235 0.000 2.093 183 L HA -0.066 4.276 4.340 0.003 0.000 0.208 183 L C 2.342 179.144 176.870 -0.113 0.000 1.085 183 L CA 1.552 56.260 54.840 -0.221 0.000 0.755 183 L CB -0.468 41.337 42.059 -0.423 0.000 0.904 183 L HN 0.102 nan 8.230 nan 0.000 0.435 184 S N -0.651 114.988 115.700 -0.102 0.000 2.419 184 S HA -0.100 4.372 4.470 0.003 0.000 0.233 184 S C 2.021 176.605 174.600 -0.027 0.000 1.016 184 S CA 0.972 59.141 58.200 -0.052 0.000 0.974 184 S CB -0.291 62.884 63.200 -0.043 0.000 0.786 184 S HN 0.485 nan 8.310 nan 0.000 0.492 185 A N 1.166 123.967 122.820 -0.031 0.000 2.169 185 A HA 0.151 4.473 4.320 0.003 0.000 0.212 185 A C 0.912 178.496 177.584 -0.001 0.000 1.153 185 A CA -0.068 51.961 52.037 -0.014 0.000 0.756 185 A CB -0.133 18.856 19.000 -0.018 0.000 0.813 185 A HN 0.350 nan 8.150 nan 0.000 0.471 186 R N 0.504 121.005 120.500 0.002 0.000 2.504 186 R HA 0.055 4.397 4.340 0.003 0.000 0.291 186 R C -1.792 174.530 176.300 0.035 0.000 0.974 186 R CA -0.803 55.313 56.100 0.026 0.000 1.077 186 R CB 0.085 30.411 30.300 0.043 0.000 0.926 186 R HN 0.186 nan 8.270 nan 0.000 0.407 187 P HA -0.221 nan 4.420 nan 0.000 0.214 187 P C 0.443 177.774 177.300 0.051 0.000 1.163 187 P CA 1.487 64.609 63.100 0.037 0.000 0.889 187 P CB 0.226 31.946 31.700 0.034 0.000 0.790 188 K N -1.240 119.195 120.400 0.058 0.000 2.097 188 K HA -0.107 4.215 4.320 0.003 0.000 0.205 188 K C 1.980 178.643 176.600 0.105 0.000 1.050 188 K CA 0.876 57.208 56.287 0.075 0.000 0.938 188 K CB -0.786 31.751 32.500 0.062 0.000 0.718 188 K HN 0.026 nan 8.250 nan 0.000 0.442 189 L N 1.936 123.215 121.223 0.093 0.000 2.056 189 L HA -0.129 4.213 4.340 0.003 0.000 0.207 189 L C 2.169 179.102 176.870 0.106 0.000 1.078 189 L CA 1.762 56.672 54.840 0.117 0.000 0.749 189 L CB -0.429 41.688 42.059 0.098 0.000 0.901 189 L HN 0.018 nan 8.230 nan 0.000 0.433 190 K N -0.674 119.761 120.400 0.058 0.000 2.020 190 K HA -0.235 4.087 4.320 0.003 0.000 0.212 190 K C 1.992 178.612 176.600 0.033 0.000 1.050 190 K CA 1.777 58.081 56.287 0.028 0.000 0.929 190 K CB -0.302 32.210 32.500 0.021 0.000 0.714 190 K HN 0.420 nan 8.250 nan 0.000 0.443 191 A N 0.591 123.449 122.820 0.062 0.000 1.877 191 A HA -0.174 4.148 4.320 0.003 0.000 0.216 191 A C 2.046 179.678 177.584 0.080 0.000 1.186 191 A CA 1.546 53.621 52.037 0.062 0.000 0.620 191 A CB -0.882 18.162 19.000 0.073 0.000 0.822 191 A HN 0.561 nan 8.150 nan 0.000 0.443 192 F N 0.631 120.576 119.950 -0.007 0.000 2.134 192 F HA -0.134 4.394 4.527 0.003 0.000 0.299 192 F C 1.830 177.588 175.800 -0.070 0.000 1.097 192 F CA 1.728 59.729 58.000 0.001 0.000 1.264 192 F CB -0.279 38.742 39.000 0.035 0.000 1.001 192 F HN 0.132 nan 8.300 nan 0.000 0.479 193 L N -0.110 120.957 121.223 -0.259 0.000 2.201 193 L HA -0.135 4.207 4.340 0.003 0.000 0.212 193 L C 2.493 179.219 176.870 -0.240 0.000 1.105 193 L CA 0.995 55.504 54.840 -0.552 0.000 0.775 193 L CB -0.922 40.924 42.059 -0.355 0.000 0.913 193 L HN 0.288 nan 8.230 nan 0.000 0.440 194 A N -0.685 122.063 122.820 -0.120 0.000 2.218 194 A HA 0.053 4.375 4.320 0.003 0.000 0.209 194 A C 1.283 178.841 177.584 -0.043 0.000 1.168 194 A CA 0.340 52.352 52.037 -0.042 0.000 0.804 194 A CB -0.230 18.759 19.000 -0.018 0.000 0.834 194 A HN 0.403 nan 8.150 nan 0.000 0.482 195 S N -0.480 115.161 115.700 -0.099 0.000 2.601 195 S HA 0.374 4.846 4.470 0.003 0.000 0.271 195 S C -1.694 172.868 174.600 -0.063 0.000 1.305 195 S CA -0.977 57.177 58.200 -0.077 0.000 1.022 195 S CB 0.994 64.145 63.200 -0.081 0.000 0.940 195 S HN 0.039 nan 8.310 nan 0.000 0.525 196 P HA -0.135 nan 4.420 nan 0.000 0.216 196 P C 1.347 178.628 177.300 -0.031 0.000 1.150 196 P CA 1.242 64.325 63.100 -0.029 0.000 0.843 196 P CB 0.017 31.705 31.700 -0.021 0.000 0.787 197 E N -1.921 118.261 120.200 -0.031 0.000 2.114 197 E HA -0.257 4.095 4.350 0.003 0.000 0.199 197 E C 1.869 178.480 176.600 0.018 0.000 1.008 197 E CA 1.259 57.666 56.400 0.012 0.000 0.810 197 E CB -0.356 29.373 29.700 0.050 0.000 0.739 197 E HN 0.266 nan 8.360 nan 0.000 0.456 198 Y N -0.306 119.824 120.300 -0.283 0.000 2.205 198 Y HA -0.066 4.486 4.550 0.004 0.000 0.292 198 Y C 2.073 177.886 175.900 -0.146 0.000 1.119 198 Y CA 0.894 58.814 58.100 -0.300 0.000 1.117 198 Y CB -0.255 37.790 38.460 -0.693 0.000 1.037 198 Y HN -0.176 nan 8.280 nan 0.000 0.510 199 V N 1.373 121.261 119.914 -0.043 0.000 2.490 199 V HA -0.284 3.838 4.120 0.003 0.000 0.250 199 V C 1.193 177.222 176.094 -0.108 0.000 1.061 199 V CA 2.125 64.385 62.300 -0.065 0.000 1.064 199 V CB -0.643 31.189 31.823 0.015 0.000 0.670 199 V HN 0.454 nan 8.190 nan 0.000 0.461 200 N N -0.177 118.474 118.700 -0.081 0.000 2.322 200 N HA 0.202 4.944 4.740 0.003 0.000 0.194 200 N C 0.105 175.575 175.510 -0.066 0.000 1.126 200 N CA 0.250 53.264 53.050 -0.061 0.000 0.845 200 N CB 0.107 38.574 38.487 -0.034 0.000 0.976 200 N HN 0.389 nan 8.380 nan 0.000 0.475 201 L N 1.779 122.940 121.223 -0.103 0.000 2.334 201 L HA 0.461 4.803 4.340 0.003 0.000 0.275 201 L C -1.978 174.821 176.870 -0.119 0.000 1.036 201 L CA -1.803 52.984 54.840 -0.087 0.000 0.807 201 L CB 1.566 43.587 42.059 -0.063 0.000 1.231 201 L HN -0.143 nan 8.230 nan 0.000 0.438 202 P HA 0.194 nan 4.420 nan 0.000 0.274 202 P C 0.756 178.011 177.300 -0.075 0.000 1.237 202 P CA -0.337 62.713 63.100 -0.082 0.000 0.793 202 P CB 1.420 33.079 31.700 -0.069 0.000 0.977 203 I N 0.392 120.927 120.570 -0.060 0.000 2.202 203 I HA -0.207 3.965 4.170 0.003 0.000 0.242 203 I C 0.994 177.129 176.117 0.030 0.000 1.091 203 I CA 1.595 62.886 61.300 -0.014 0.000 1.368 203 I CB -0.431 37.582 38.000 0.021 0.000 1.058 203 I HN 0.442 nan 8.210 nan 0.000 0.410 204 N N -0.849 117.853 118.700 0.003 0.000 2.890 204 N HA 0.396 5.138 4.740 0.003 0.000 0.317 204 N C 0.603 176.065 175.510 -0.080 0.000 1.355 204 N CA -0.157 52.884 53.050 -0.015 0.000 0.803 204 N CB 0.836 39.309 38.487 -0.023 0.000 1.465 204 N HN -0.034 nan 8.380 nan 0.000 0.591 205 G N -0.768 107.958 108.800 -0.123 0.000 2.986 205 G HA2 -0.090 3.872 3.960 0.003 0.000 0.213 205 G HA3 -0.090 3.872 3.960 0.003 0.000 0.213 205 G C 0.419 175.227 174.900 -0.153 0.000 1.156 205 G CA 0.058 45.058 45.100 -0.168 0.000 0.763 205 G HN 0.659 nan 8.290 nan 0.000 0.547 206 N N -0.464 118.148 118.700 -0.146 0.000 2.204 206 N HA 0.209 4.951 4.740 0.003 0.000 0.219 206 N C 1.371 176.790 175.510 -0.151 0.000 1.151 206 N CA 0.175 53.138 53.050 -0.145 0.000 0.867 206 N CB 0.122 38.520 38.487 -0.148 0.000 1.043 206 N HN 0.281 nan 8.380 nan 0.000 0.516 207 G N 0.121 108.836 108.800 -0.143 0.000 2.184 207 G HA2 -0.313 3.649 3.960 0.003 0.000 0.264 207 G HA3 -0.313 3.649 3.960 0.003 0.000 0.264 207 G C -0.305 174.475 174.900 -0.200 0.000 0.975 207 G CA 0.493 45.507 45.100 -0.143 0.000 0.642 207 G HN 0.512 nan 8.290 nan 0.000 0.536 208 K N 0.174 120.415 120.400 -0.265 0.000 2.156 208 K HA 0.703 5.025 4.320 0.003 0.000 0.250 208 K C 0.388 176.814 176.600 -0.289 0.000 0.955 208 K CA -0.396 55.631 56.287 -0.432 0.000 0.855 208 K CB 1.406 33.462 32.500 -0.740 0.000 1.101 208 K HN 0.634 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.648 119.800 -0.254 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 209 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481