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 1vs1_1_B DATA FIRST_RESID 10 DATA SEQUENCE FKGVKLALKS EERRETVVEV EGVRIGGGSK AVIAGPCSVE SWEQVREAAL DATA SEQUENCE AVKEAGAHML RGGAFKPRTS PYSFQGLGLE GLKLLRRAGD EAGLPVVTEV DATA SEQUENCE LDPRHVETVS RYADMLQIGA RNMQNFPLLR EVGRSGKPVL LKRGFGNTVE DATA SEQUENCE ELLAAAEYIL LEGNWQVVLV ERGIRTFEPS TRFTLDVAAV AVLKEATHLP DATA SEQUENCE VIVDPSHPAG RRSLVPALAK AGLAAGADGL IVEVHPNPEE ALSDAKQQLT DATA SEQUENCE PGEFARLMGE LRWHRLL 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.806 175.800 0.010 0.000 0.967 10 F CA 0.000 58.008 58.000 0.012 0.000 1.383 10 F CB 0.000 39.008 39.000 0.013 0.000 1.145 11 K N 1.076 121.568 120.400 0.154 0.000 2.156 11 K HA 0.814 5.140 4.320 0.009 0.000 0.254 11 K C 0.795 177.439 176.600 0.073 0.000 0.950 11 K CA -0.472 55.865 56.287 0.083 0.000 0.849 11 K CB 1.642 34.166 32.500 0.042 0.000 1.100 11 K HN 0.987 nan 8.250 nan 0.000 0.434 12 G N -0.185 108.638 108.800 0.039 0.000 2.157 12 G HA2 -0.241 3.724 3.960 0.009 0.000 0.248 12 G HA3 -0.241 3.724 3.960 0.009 0.000 0.248 12 G C -0.121 174.777 174.900 -0.003 0.000 0.979 12 G CA 0.236 45.340 45.100 0.007 0.000 0.650 12 G HN 0.698 nan 8.290 nan 0.000 0.529 13 V N -3.777 116.153 119.914 0.028 0.000 2.735 13 V HA 0.965 5.090 4.120 0.009 0.000 0.310 13 V C 0.327 176.442 176.094 0.036 0.000 1.061 13 V CA -0.295 62.014 62.300 0.016 0.000 0.913 13 V CB 1.970 33.805 31.823 0.019 0.000 1.005 13 V HN 0.083 nan 8.190 nan 0.000 0.428 14 K N 1.976 122.393 120.400 0.028 0.000 2.763 14 K HA 0.446 4.771 4.320 0.009 0.000 0.207 14 K C 1.565 178.232 176.600 0.111 0.000 1.532 14 K CA 0.514 56.838 56.287 0.061 0.000 1.059 14 K CB -0.079 32.445 32.500 0.041 0.000 1.854 14 K HN 0.732 nan 8.250 nan 0.000 0.497 15 L N 1.610 122.893 121.223 0.100 0.000 2.129 15 L HA -0.144 4.201 4.340 0.009 0.000 0.212 15 L C 2.281 179.349 176.870 0.329 0.000 1.087 15 L CA 1.759 56.721 54.840 0.203 0.000 0.757 15 L CB -0.488 41.559 42.059 -0.021 0.000 0.896 15 L HN 0.202 nan 8.230 nan 0.000 0.434 16 A N -0.688 122.208 122.820 0.127 0.000 2.169 16 A HA 0.167 4.492 4.320 0.009 0.000 0.212 16 A C 1.156 178.747 177.584 0.011 0.000 1.153 16 A CA 0.006 52.053 52.037 0.016 0.000 0.756 16 A CB -0.137 18.795 19.000 -0.114 0.000 0.813 16 A HN 0.219 nan 8.150 nan 0.000 0.471 17 L N 0.601 121.915 121.223 0.151 0.000 2.397 17 L HA 0.165 4.510 4.340 0.009 0.000 0.271 17 L C 0.601 177.648 176.870 0.294 0.000 1.148 17 L CA -0.409 54.524 54.840 0.154 0.000 0.825 17 L CB 0.769 42.912 42.059 0.140 0.000 1.117 17 L HN 0.205 nan 8.230 nan 0.000 0.456 18 K N 1.422 121.958 120.400 0.227 0.000 2.485 18 K HA 0.088 4.413 4.320 0.009 0.000 0.277 18 K C 0.025 176.710 176.600 0.141 0.000 0.990 18 K CA 0.135 56.552 56.287 0.217 0.000 0.994 18 K CB 0.612 33.193 32.500 0.136 0.000 0.906 18 K HN 0.814 nan 8.250 nan 0.000 0.488 19 S N 0.704 116.457 115.700 0.087 0.000 2.903 19 S HA 0.169 4.644 4.470 0.009 0.000 0.314 19 S C 0.733 175.341 174.600 0.013 0.000 1.177 19 S CA -0.746 57.481 58.200 0.044 0.000 0.859 19 S CB 1.013 64.232 63.200 0.032 0.000 1.265 19 S HN 0.686 nan 8.310 nan 0.000 0.584 20 E N 1.763 121.963 120.200 -0.000 0.000 2.072 20 E HA -0.205 4.150 4.350 0.009 0.000 0.190 20 E C 1.508 178.086 176.600 -0.037 0.000 0.982 20 E CA 1.810 58.203 56.400 -0.012 0.000 0.803 20 E CB -0.937 28.758 29.700 -0.009 0.000 0.755 20 E HN 0.917 nan 8.360 nan 0.000 0.453 21 E N 0.704 120.871 120.200 -0.056 0.000 2.208 21 E HA -0.126 4.229 4.350 0.009 0.000 0.193 21 E C 0.914 177.431 176.600 -0.138 0.000 0.988 21 E CA 0.519 56.864 56.400 -0.093 0.000 0.828 21 E CB -0.092 29.545 29.700 -0.105 0.000 0.763 21 E HN -0.010 nan 8.360 nan 0.000 0.478 22 R N 0.215 120.627 120.500 -0.147 0.000 2.521 22 R HA 0.298 4.643 4.340 0.009 0.000 0.295 22 R C 0.216 176.455 176.300 -0.103 0.000 1.183 22 R CA -0.337 55.626 56.100 -0.228 0.000 0.957 22 R CB 0.922 30.926 30.300 -0.493 0.000 1.171 22 R HN -0.033 nan 8.270 nan 0.000 0.494 23 R N 1.486 121.965 120.500 -0.035 0.000 2.191 23 R HA 0.245 4.590 4.340 0.009 0.000 0.196 23 R C -0.508 175.846 176.300 0.089 0.000 0.991 23 R CA 0.647 56.770 56.100 0.038 0.000 1.075 23 R CB 0.744 31.052 30.300 0.014 0.000 1.040 23 R HN 0.488 nan 8.270 nan 0.000 0.526 24 E N 0.039 120.281 120.200 0.069 0.000 2.313 24 E HA 0.173 4.528 4.350 0.009 0.000 0.280 24 E C -1.680 174.969 176.600 0.082 0.000 0.898 24 E CA -0.258 56.197 56.400 0.091 0.000 0.803 24 E CB 2.501 32.231 29.700 0.050 0.000 1.286 24 E HN -0.087 nan 8.360 nan 0.000 0.401 25 T N 1.921 116.564 114.554 0.150 0.000 2.806 25 T HA 0.329 4.684 4.350 0.009 0.000 0.290 25 T C -0.242 174.512 174.700 0.090 0.000 0.966 25 T CA -0.450 61.736 62.100 0.144 0.000 1.060 25 T CB 0.923 69.977 68.868 0.310 0.000 0.927 25 T HN 0.085 nan 8.240 nan 0.000 0.485 26 V N 4.400 124.350 119.914 0.059 0.000 2.370 26 V HA 0.368 4.493 4.120 0.009 0.000 0.283 26 V C 0.039 176.163 176.094 0.049 0.000 1.023 26 V CA -0.791 61.534 62.300 0.041 0.000 0.857 26 V CB 1.526 33.362 31.823 0.021 0.000 0.985 26 V HN 0.655 nan 8.190 nan 0.000 0.443 27 V N 4.617 124.559 119.914 0.047 0.000 2.370 27 V HA 0.406 4.532 4.120 0.009 0.000 0.279 27 V C 0.122 176.237 176.094 0.035 0.000 1.029 27 V CA -0.373 61.957 62.300 0.051 0.000 0.870 27 V CB 1.477 33.333 31.823 0.054 0.000 0.984 27 V HN 0.918 nan 8.190 nan 0.000 0.451 28 E N 3.467 123.689 120.200 0.037 0.000 2.187 28 E HA 0.629 4.985 4.350 0.009 0.000 0.268 28 E C -1.739 174.882 176.600 0.034 0.000 0.896 28 E CA -0.500 55.918 56.400 0.030 0.000 0.766 28 E CB 2.230 31.945 29.700 0.026 0.000 1.142 28 E HN 0.479 nan 8.360 nan 0.000 0.408 29 V N 4.877 124.811 119.914 0.034 0.000 2.380 29 V HA 0.137 4.262 4.120 0.009 0.000 0.286 29 V C -0.389 175.730 176.094 0.042 0.000 1.015 29 V CA -0.795 61.528 62.300 0.039 0.000 0.834 29 V CB 1.362 33.210 31.823 0.043 0.000 1.009 29 V HN 0.783 nan 8.190 nan 0.000 0.428 30 E N 3.817 124.040 120.200 0.038 0.000 2.199 30 E HA -0.297 4.058 4.350 0.009 0.000 0.208 30 E C 1.370 177.995 176.600 0.041 0.000 1.310 30 E CA 1.252 57.675 56.400 0.038 0.000 0.709 30 E CB -1.319 28.407 29.700 0.042 0.000 1.127 30 E HN 1.569 nan 8.360 nan 0.000 0.354 31 G N -2.156 106.666 108.800 0.037 0.000 2.268 31 G HA2 -0.359 3.606 3.960 0.009 0.000 0.240 31 G HA3 -0.359 3.606 3.960 0.009 0.000 0.240 31 G C 0.403 175.329 174.900 0.042 0.000 1.010 31 G CA 0.014 45.137 45.100 0.038 0.000 0.618 31 G HN 0.392 nan 8.290 nan 0.000 0.516 32 V N 3.441 123.383 119.914 0.047 0.000 2.488 32 V HA 0.499 4.624 4.120 0.009 0.000 0.277 32 V C 0.618 176.717 176.094 0.009 0.000 1.046 32 V CA -0.388 61.936 62.300 0.040 0.000 0.986 32 V CB 1.243 33.104 31.823 0.064 0.000 0.989 32 V HN 0.352 nan 8.190 nan 0.000 0.475 33 R N 5.614 126.102 120.500 -0.020 0.000 2.393 33 R HA 0.629 4.975 4.340 0.009 0.000 0.310 33 R C -1.007 175.265 176.300 -0.047 0.000 0.968 33 R CA -0.508 55.580 56.100 -0.021 0.000 0.867 33 R CB 1.855 32.146 30.300 -0.015 0.000 1.124 33 R HN 0.573 nan 8.270 nan 0.000 0.450 34 I N 1.412 121.968 120.570 -0.022 0.000 2.410 34 I HA 0.487 4.662 4.170 0.009 0.000 0.286 34 I C 0.547 176.661 176.117 -0.005 0.000 1.009 34 I CA -0.288 60.998 61.300 -0.025 0.000 1.111 34 I CB 1.952 39.945 38.000 -0.012 0.000 1.262 34 I HN 0.824 nan 8.210 nan 0.000 0.443 35 G N 3.326 112.120 108.800 -0.009 0.000 2.603 35 G HA2 0.295 4.261 3.960 0.009 0.000 0.686 35 G HA3 0.295 4.261 3.960 0.009 0.000 0.686 35 G C 0.386 175.290 174.900 0.005 0.000 1.286 35 G CA -0.259 44.845 45.100 0.006 0.000 0.871 35 G HN 1.462 nan 8.290 nan 0.000 0.568 36 G N -1.276 107.531 108.800 0.013 0.000 2.203 36 G HA2 0.352 4.317 3.960 0.009 0.000 0.263 36 G HA3 0.352 4.317 3.960 0.009 0.000 0.263 36 G C 1.895 176.797 174.900 0.004 0.000 1.012 36 G CA 1.254 46.360 45.100 0.010 0.000 0.749 36 G HN 3.127 nan 8.290 nan 0.000 0.512 37 G N -2.086 106.715 108.800 0.001 0.000 2.238 37 G HA2 0.058 4.024 3.960 0.009 0.000 0.217 37 G HA3 0.058 4.024 3.960 0.009 0.000 0.217 37 G C 0.549 175.444 174.900 -0.007 0.000 0.996 37 G CA 1.124 46.223 45.100 -0.001 0.000 0.632 37 G HN 2.097 nan 8.290 nan 0.000 0.503 38 S N 0.845 116.536 115.700 -0.015 0.000 2.513 38 S HA 0.634 5.109 4.470 0.009 0.000 0.276 38 S C -0.033 174.532 174.600 -0.058 0.000 1.254 38 S CA -0.168 58.011 58.200 -0.036 0.000 1.053 38 S CB 0.706 63.883 63.200 -0.038 0.000 0.958 38 S HN 0.317 nan 8.310 nan 0.000 0.491 39 K N 2.918 123.265 120.400 -0.088 0.000 2.413 39 K HA 0.600 4.925 4.320 0.009 0.000 0.257 39 K C -0.873 175.580 176.600 -0.244 0.000 0.946 39 K CA -0.611 55.621 56.287 -0.093 0.000 0.823 39 K CB 1.845 34.334 32.500 -0.019 0.000 1.109 39 K HN 0.633 nan 8.250 nan 0.000 0.427 40 A N 2.556 125.243 122.820 -0.221 0.000 2.324 40 A HA 0.597 4.923 4.320 0.009 0.000 0.330 40 A C -0.611 176.996 177.584 0.037 0.000 1.165 40 A CA -0.669 51.173 52.037 -0.325 0.000 0.813 40 A CB 1.123 20.005 19.000 -0.198 0.000 1.197 40 A HN 0.423 nan 8.150 nan 0.000 0.484 41 V N 4.006 124.134 119.914 0.356 0.000 2.378 41 V HA 0.335 4.460 4.120 0.009 0.000 0.288 41 V C -0.349 175.932 176.094 0.312 0.000 1.016 41 V CA -0.111 62.397 62.300 0.346 0.000 0.840 41 V CB 1.023 33.085 31.823 0.399 0.000 0.994 41 V HN 0.727 nan 8.190 nan 0.000 0.431 42 I N 4.374 125.059 120.570 0.191 0.000 2.359 42 I HA 0.837 5.012 4.170 0.009 0.000 0.294 42 I C 0.295 176.450 176.117 0.064 0.000 0.987 42 I CA -0.241 61.133 61.300 0.124 0.000 1.225 42 I CB 1.663 39.713 38.000 0.084 0.000 1.366 42 I HN 0.696 nan 8.210 nan 0.000 0.466 43 A N 4.269 127.084 122.820 -0.008 0.000 2.606 43 A HA 0.989 5.314 4.320 0.009 0.000 0.293 43 A C -0.436 177.046 177.584 -0.169 0.000 1.082 43 A CA -0.166 51.757 52.037 -0.191 0.000 0.685 43 A CB 1.960 20.644 19.000 -0.527 0.000 1.284 43 A HN 1.041 nan 8.150 nan 0.000 0.408 44 G N -0.052 108.620 108.800 -0.214 0.000 2.368 44 G HA2 0.473 4.438 3.960 0.009 0.000 0.302 44 G HA3 0.473 4.438 3.960 0.009 0.000 0.302 44 G C -3.623 171.218 174.900 -0.099 0.000 1.329 44 G CA -0.204 44.812 45.100 -0.140 0.000 0.935 44 G HN 0.749 nan 8.290 nan 0.000 0.590 45 P HA 0.282 nan 4.420 nan 0.000 0.277 45 P C 1.385 178.713 177.300 0.047 0.000 1.240 45 P CA 0.075 63.174 63.100 -0.001 0.000 0.798 45 P CB 1.646 33.315 31.700 -0.052 0.000 0.979 46 C N 2.473 121.826 119.300 0.088 0.000 2.393 46 C HA -0.068 4.397 4.460 0.009 0.000 0.276 46 C C 1.241 176.308 174.990 0.127 0.000 1.215 46 C CA 1.844 60.929 59.018 0.111 0.000 1.743 46 C CB -1.378 26.428 27.740 0.110 0.000 2.044 46 C HN 0.760 nan 8.230 nan 0.000 0.464 47 S N -0.416 115.377 115.700 0.154 0.000 2.542 47 S HA 0.657 5.132 4.470 0.009 0.000 0.293 47 S C -0.984 173.694 174.600 0.130 0.000 1.089 47 S CA -0.676 57.627 58.200 0.171 0.000 0.961 47 S CB 1.556 64.933 63.200 0.294 0.000 1.062 47 S HN 0.321 nan 8.310 nan 0.000 0.483 48 V N 2.874 122.845 119.914 0.095 0.000 2.479 48 V HA 0.164 4.289 4.120 0.009 0.000 0.281 48 V C 0.834 176.994 176.094 0.110 0.000 1.031 48 V CA 0.428 62.763 62.300 0.058 0.000 1.038 48 V CB 0.183 32.022 31.823 0.027 0.000 0.981 48 V HN 1.084 nan 8.190 nan 0.000 0.478 49 E N 2.402 122.630 120.200 0.047 0.000 2.332 49 E HA 0.170 4.525 4.350 0.009 0.000 0.202 49 E C 0.511 177.119 176.600 0.012 0.000 0.877 49 E CA 0.623 57.031 56.400 0.013 0.000 0.979 49 E CB 0.913 30.591 29.700 -0.036 0.000 0.969 49 E HN 0.807 nan 8.360 nan 0.000 0.495 50 S N -1.651 114.055 115.700 0.010 0.000 2.587 50 S HA 0.039 4.514 4.470 0.009 0.000 0.269 50 S C -0.388 174.255 174.600 0.071 0.000 1.154 50 S CA -0.947 57.280 58.200 0.045 0.000 0.824 50 S CB -0.045 63.164 63.200 0.015 0.000 1.118 50 S HN 0.369 nan 8.310 nan 0.000 0.462 51 W N 1.682 122.961 121.300 -0.035 0.000 2.335 51 W HA -0.169 4.496 4.660 0.008 0.000 0.311 51 W C 1.100 177.597 176.519 -0.037 0.000 1.213 51 W CA 2.458 59.783 57.345 -0.033 0.000 1.274 51 W CB -0.374 29.072 29.460 -0.025 0.000 1.148 51 W HN 0.935 nan 8.180 nan 0.000 0.498 52 E N 0.267 120.277 120.200 -0.316 0.000 2.106 52 E HA -0.295 4.060 4.350 0.009 0.000 0.192 52 E C 2.217 178.592 176.600 -0.376 0.000 0.984 52 E CA 1.737 57.872 56.400 -0.442 0.000 0.806 52 E CB -0.870 28.724 29.700 -0.178 0.000 0.750 52 E HN 0.324 nan 8.360 nan 0.000 0.458 53 Q N 0.844 120.489 119.800 -0.258 0.000 2.020 53 Q HA -0.142 4.203 4.340 0.009 0.000 0.202 53 Q C 2.323 178.135 176.000 -0.314 0.000 0.982 53 Q CA 1.570 57.214 55.803 -0.266 0.000 0.838 53 Q CB -0.384 28.221 28.738 -0.221 0.000 0.899 53 Q HN 0.324 nan 8.270 nan 0.000 0.423 54 V N 1.454 121.203 119.914 -0.275 0.000 2.427 54 V HA -0.232 3.894 4.120 0.009 0.000 0.248 54 V C 2.788 178.683 176.094 -0.331 0.000 1.051 54 V CA 2.268 64.425 62.300 -0.239 0.000 1.048 54 V CB -0.559 31.203 31.823 -0.100 0.000 0.666 54 V HN 0.435 nan 8.190 nan 0.000 0.456 55 R N -0.065 120.072 120.500 -0.606 0.000 2.073 55 R HA -0.229 4.117 4.340 0.009 0.000 0.234 55 R C 2.370 178.444 176.300 -0.378 0.000 1.134 55 R CA 2.298 57.998 56.100 -0.667 0.000 0.952 55 R CB -0.522 29.028 30.300 -1.250 0.000 0.850 55 R HN 0.708 nan 8.270 nan 0.000 0.433 56 E N -0.112 119.875 120.200 -0.354 0.000 2.085 56 E HA -0.223 4.132 4.350 0.009 0.000 0.194 56 E C 1.794 178.288 176.600 -0.177 0.000 0.994 56 E CA 1.328 57.594 56.400 -0.224 0.000 0.801 56 E CB -0.145 29.434 29.700 -0.201 0.000 0.743 56 E HN 0.510 nan 8.360 nan 0.000 0.453 57 A N 1.272 123.966 122.820 -0.209 0.000 1.865 57 A HA -0.168 4.157 4.320 0.009 0.000 0.217 57 A C 2.452 179.962 177.584 -0.123 0.000 1.191 57 A CA 2.093 54.026 52.037 -0.174 0.000 0.623 57 A CB -1.012 17.862 19.000 -0.210 0.000 0.826 57 A HN 0.437 nan 8.150 nan 0.000 0.444 58 A N -0.473 122.272 122.820 -0.125 0.000 1.908 58 A HA -0.076 4.250 4.320 0.009 0.000 0.218 58 A C 2.200 179.757 177.584 -0.046 0.000 1.181 58 A CA 1.631 53.624 52.037 -0.073 0.000 0.627 58 A CB -0.587 18.377 19.000 -0.060 0.000 0.818 58 A HN 0.489 nan 8.150 nan 0.000 0.445 59 L N -1.157 120.027 121.223 -0.064 0.000 2.109 59 L HA -0.113 4.232 4.340 0.009 0.000 0.207 59 L C 3.112 179.975 176.870 -0.012 0.000 1.086 59 L CA 0.846 55.664 54.840 -0.037 0.000 0.760 59 L CB -0.597 41.430 42.059 -0.054 0.000 0.910 59 L HN 0.441 nan 8.230 nan 0.000 0.437 60 A N 0.365 123.174 122.820 -0.019 0.000 1.883 60 A HA -0.197 4.129 4.320 0.009 0.000 0.217 60 A C 2.322 179.961 177.584 0.093 0.000 1.186 60 A CA 2.205 54.257 52.037 0.024 0.000 0.624 60 A CB -0.938 18.067 19.000 0.009 0.000 0.822 60 A HN 0.331 nan 8.150 nan 0.000 0.444 61 V N -2.181 117.779 119.914 0.076 0.000 2.548 61 V HA -0.105 4.020 4.120 0.009 0.000 0.249 61 V C 2.230 178.425 176.094 0.168 0.000 1.055 61 V CA 2.483 64.897 62.300 0.189 0.000 1.065 61 V CB -0.787 31.043 31.823 0.013 0.000 0.681 61 V HN 0.359 nan 8.190 nan 0.000 0.462 62 K N 1.506 121.947 120.400 0.068 0.000 2.032 62 K HA -0.210 4.115 4.320 0.009 0.000 0.209 62 K C 2.272 178.884 176.600 0.019 0.000 1.048 62 K CA 2.320 58.626 56.287 0.032 0.000 0.927 62 K CB -0.794 31.715 32.500 0.015 0.000 0.712 62 K HN 0.726 nan 8.250 nan 0.000 0.441 63 E N -0.749 119.467 120.200 0.025 0.000 2.118 63 E HA -0.164 4.191 4.350 0.009 0.000 0.195 63 E C 1.346 177.944 176.600 -0.002 0.000 0.992 63 E CA 1.158 57.564 56.400 0.010 0.000 0.804 63 E CB -0.181 29.526 29.700 0.013 0.000 0.741 63 E HN 0.380 nan 8.360 nan 0.000 0.458 64 A N -0.170 122.663 122.820 0.022 0.000 2.206 64 A HA 0.211 4.537 4.320 0.009 0.000 0.211 64 A C 1.629 179.135 177.584 -0.129 0.000 1.158 64 A CA 0.982 52.980 52.037 -0.066 0.000 0.761 64 A CB -0.219 18.727 19.000 -0.091 0.000 0.801 64 A HN 0.487 nan 8.150 nan 0.000 0.473 65 G N -2.112 106.645 108.800 -0.072 0.000 2.134 65 G HA2 0.160 4.125 3.960 0.009 0.000 0.209 65 G HA3 0.160 4.125 3.960 0.009 0.000 0.209 65 G C 0.352 175.121 174.900 -0.218 0.000 0.993 65 G CA 0.146 45.160 45.100 -0.144 0.000 0.669 65 G HN 1.494 nan 8.290 nan 0.000 0.519 66 A N -0.032 122.772 122.820 -0.027 0.000 2.445 66 A HA 0.601 4.926 4.320 0.009 0.000 0.242 66 A C 1.139 178.631 177.584 -0.153 0.000 1.075 66 A CA 0.698 52.758 52.037 0.039 0.000 0.777 66 A CB 0.143 19.308 19.000 0.275 0.000 1.013 66 A HN 0.521 nan 8.150 nan 0.000 0.493 67 H N 1.119 120.251 119.070 0.104 0.000 2.553 67 H HA 0.249 4.810 4.556 0.009 0.000 0.276 67 H C 0.292 175.658 175.328 0.064 0.000 0.979 67 H CA 0.802 56.893 56.048 0.072 0.000 1.268 67 H CB 0.363 30.162 29.762 0.062 0.000 1.450 67 H HN 0.661 nan 8.280 nan 0.000 0.527 68 M N 1.010 120.722 119.600 0.186 0.000 2.550 68 M HA 0.333 4.818 4.480 0.009 0.000 0.292 68 M C -1.891 174.457 176.300 0.080 0.000 1.221 68 M CA -1.132 54.239 55.300 0.119 0.000 0.873 68 M CB 3.086 35.755 32.600 0.113 0.000 1.727 68 M HN 0.007 nan 8.290 nan 0.000 0.459 69 L N 3.509 124.765 121.223 0.056 0.000 2.307 69 L HA 0.671 5.016 4.340 0.009 0.000 0.284 69 L C -0.799 176.089 176.870 0.029 0.000 1.023 69 L CA -0.035 54.822 54.840 0.028 0.000 0.810 69 L CB 1.245 43.318 42.059 0.022 0.000 1.231 69 L HN 0.764 nan 8.230 nan 0.000 0.423 70 R N 3.191 123.698 120.500 0.011 0.000 2.787 70 R HA 1.003 5.348 4.340 0.009 0.000 0.271 70 R C -0.718 175.589 176.300 0.012 0.000 0.993 70 R CA -0.702 55.410 56.100 0.020 0.000 0.993 70 R CB 1.728 32.042 30.300 0.023 0.000 1.155 70 R HN 0.815 nan 8.270 nan 0.000 0.486 71 G N -0.126 108.691 108.800 0.028 0.000 2.503 71 G HA2 0.442 4.407 3.960 0.009 0.000 0.305 71 G HA3 0.442 4.407 3.960 0.009 0.000 0.305 71 G C -1.299 173.625 174.900 0.040 0.000 1.575 71 G CA -0.591 44.525 45.100 0.028 0.000 0.890 71 G HN 0.749 nan 8.290 nan 0.000 0.612 72 G N -0.502 108.328 108.800 0.050 0.000 2.348 72 G HA2 0.681 4.646 3.960 0.009 0.000 0.312 72 G HA3 0.681 4.646 3.960 0.009 0.000 0.312 72 G C 0.678 175.572 174.900 -0.010 0.000 1.126 72 G CA 0.599 45.725 45.100 0.044 0.000 0.865 72 G HN 1.505 nan 8.290 nan 0.000 0.474 73 A N 2.222 125.002 122.820 -0.068 0.000 2.070 73 A HA 0.550 4.875 4.320 0.009 0.000 0.202 73 A C 0.176 177.444 177.584 -0.527 0.000 1.277 73 A CA 0.176 52.041 52.037 -0.286 0.000 0.872 73 A CB 0.359 19.156 19.000 -0.338 0.000 0.933 73 A HN 0.509 nan 8.150 nan 0.000 0.475 74 F N 1.634 121.542 119.950 -0.071 0.000 2.402 74 F HA 0.485 5.020 4.527 0.013 0.000 0.355 74 F C -0.092 175.667 175.800 -0.068 0.000 1.123 74 F CA -0.841 57.113 58.000 -0.077 0.000 1.021 74 F CB 1.527 40.516 39.000 -0.019 0.000 1.160 74 F HN -0.207 nan 8.300 nan 0.000 0.451 75 K N 4.498 124.915 120.400 0.028 0.000 2.235 75 K HA 0.376 4.701 4.320 0.009 0.000 0.266 75 K C -2.667 173.944 176.600 0.018 0.000 0.980 75 K CA -2.341 53.950 56.287 0.006 0.000 0.849 75 K CB 1.501 33.971 32.500 -0.052 0.000 1.098 75 K HN 0.213 nan 8.250 nan 0.000 0.445 76 P HA 0.228 nan 4.420 nan 0.000 0.266 76 P C -0.573 176.743 177.300 0.027 0.000 1.586 76 P CA -0.595 62.512 63.100 0.012 0.000 1.088 76 P CB 0.449 32.144 31.700 -0.008 0.000 1.584 77 R N 1.901 122.412 120.500 0.020 0.000 2.254 77 R HA 0.255 4.600 4.340 0.009 0.000 0.318 77 R C 1.523 177.844 176.300 0.036 0.000 1.031 77 R CA -0.401 55.721 56.100 0.037 0.000 0.905 77 R CB -0.118 30.197 30.300 0.026 0.000 1.050 77 R HN 0.315 nan 8.270 nan 0.000 0.456 78 T N 0.788 115.380 114.554 0.064 0.000 2.620 78 T HA -0.188 4.168 4.350 0.009 0.000 0.267 78 T C 1.005 175.723 174.700 0.030 0.000 1.044 78 T CA 1.960 64.097 62.100 0.063 0.000 1.161 78 T CB -0.017 68.899 68.868 0.081 0.000 0.862 78 T HN 0.552 nan 8.240 nan 0.000 0.438 79 S N 1.127 116.845 115.700 0.029 0.000 2.475 79 S HA 0.330 4.805 4.470 0.009 0.000 0.298 79 S C -1.867 172.688 174.600 -0.074 0.000 1.119 79 S CA -1.847 56.352 58.200 -0.000 0.000 1.085 79 S CB 1.818 65.063 63.200 0.076 0.000 1.028 79 S HN 0.017 nan 8.310 nan 0.000 0.489 80 P HA -0.016 nan 4.420 nan 0.000 0.230 80 P C 0.288 177.401 177.300 -0.312 0.000 1.158 80 P CA 0.811 63.721 63.100 -0.315 0.000 0.769 80 P CB -0.147 31.284 31.700 -0.449 0.000 0.807 81 Y N -0.515 119.806 120.300 0.036 0.000 2.546 81 Y HA 0.183 4.739 4.550 0.010 0.000 0.287 81 Y C 1.753 177.690 175.900 0.061 0.000 1.158 81 Y CA -0.090 58.035 58.100 0.043 0.000 1.307 81 Y CB -0.663 37.818 38.460 0.036 0.000 1.036 81 Y HN -0.094 nan 8.280 nan 0.000 0.532 82 S N 0.052 115.844 115.700 0.152 0.000 2.617 82 S HA 0.180 4.655 4.470 0.009 0.000 0.269 82 S C -0.497 174.204 174.600 0.169 0.000 1.292 82 S CA -0.803 57.491 58.200 0.156 0.000 1.010 82 S CB 0.110 63.380 63.200 0.117 0.000 0.944 82 S HN 0.181 nan 8.310 nan 0.000 0.536 83 F N 3.162 123.141 119.950 0.049 0.000 2.557 83 F HA 0.136 4.669 4.527 0.010 0.000 0.384 83 F C 1.337 177.155 175.800 0.031 0.000 1.057 83 F CA 0.078 58.099 58.000 0.035 0.000 1.169 83 F CB 0.486 39.503 39.000 0.028 0.000 1.070 83 F HN 0.561 nan 8.300 nan 0.000 0.554 84 Q N 4.955 124.435 119.800 -0.533 0.000 2.425 84 Q HA 0.250 4.595 4.340 0.009 0.000 0.204 84 Q C 1.059 176.627 176.000 -0.720 0.000 0.933 84 Q CA 0.659 56.184 55.803 -0.462 0.000 0.939 84 Q CB -0.190 28.417 28.738 -0.218 0.000 1.044 84 Q HN 1.012 nan 8.270 nan 0.000 0.513 85 G N 0.136 107.969 108.800 -1.611 0.000 2.663 85 G HA2 -0.206 3.760 3.960 0.009 0.000 0.686 85 G HA3 -0.206 3.760 3.960 0.009 0.000 0.686 85 G C 0.007 174.523 174.900 -0.640 0.000 1.288 85 G CA -0.525 43.933 45.100 -1.070 0.000 0.836 85 G HN 0.186 nan 8.290 nan 0.000 0.584 86 L N 1.714 122.751 121.223 -0.310 0.000 2.509 86 L HA 0.372 4.717 4.340 0.009 0.000 0.222 86 L C 2.246 178.907 176.870 -0.348 0.000 1.123 86 L CA 1.211 55.946 54.840 -0.176 0.000 0.856 86 L CB -0.920 41.118 42.059 -0.035 0.000 0.985 86 L HN 2.066 nan 8.230 nan 0.000 0.456 87 G N 0.866 109.251 108.800 -0.691 0.000 2.527 87 G HA2 -0.417 3.548 3.960 0.009 0.000 0.268 87 G HA3 -0.417 3.548 3.960 0.009 0.000 0.268 87 G C 0.471 174.923 174.900 -0.746 0.000 1.175 87 G CA 0.265 44.726 45.100 -1.066 0.000 0.962 87 G HN 0.125 nan 8.290 nan 0.000 0.560 88 L N 0.568 121.563 121.223 -0.379 0.000 2.013 88 L HA -0.013 4.332 4.340 0.009 0.000 0.212 88 L C 2.643 179.324 176.870 -0.315 0.000 1.073 88 L CA 3.361 58.041 54.840 -0.267 0.000 0.753 88 L CB -0.780 41.198 42.059 -0.135 0.000 0.890 88 L HN 0.769 nan 8.230 nan 0.000 0.432 89 E N -0.199 119.863 120.200 -0.230 0.000 2.097 89 E HA -0.169 4.186 4.350 0.009 0.000 0.196 89 E C 2.123 178.623 176.600 -0.167 0.000 1.000 89 E CA 1.543 57.840 56.400 -0.171 0.000 0.804 89 E CB -0.930 28.708 29.700 -0.103 0.000 0.740 89 E HN 0.569 nan 8.360 nan 0.000 0.454 90 G N 0.118 108.799 108.800 -0.197 0.000 2.422 90 G HA2 -0.197 3.768 3.960 0.009 0.000 0.218 90 G HA3 -0.197 3.768 3.960 0.009 0.000 0.218 90 G C 1.618 176.421 174.900 -0.161 0.000 1.140 90 G CA 0.758 45.768 45.100 -0.151 0.000 0.775 90 G HN 0.296 nan 8.290 nan 0.000 0.545 91 L N -0.246 120.817 121.223 -0.267 0.000 2.017 91 L HA -0.056 4.289 4.340 0.009 0.000 0.208 91 L C 2.958 179.652 176.870 -0.294 0.000 1.073 91 L CA 1.366 56.041 54.840 -0.275 0.000 0.745 91 L CB -0.298 41.502 42.059 -0.431 0.000 0.894 91 L HN 0.151 nan 8.230 nan 0.000 0.432 92 K N -0.406 119.750 120.400 -0.405 0.000 2.026 92 K HA -0.182 4.143 4.320 0.009 0.000 0.208 92 K C 2.011 178.595 176.600 -0.026 0.000 1.048 92 K CA 1.102 57.267 56.287 -0.204 0.000 0.929 92 K CB -0.195 32.193 32.500 -0.186 0.000 0.713 92 K HN 0.016 nan 8.250 nan 0.000 0.439 93 L N 0.766 121.983 121.223 -0.009 0.000 2.012 93 L HA -0.184 4.161 4.340 0.009 0.000 0.210 93 L C 2.185 179.169 176.870 0.190 0.000 1.073 93 L CA 1.376 56.295 54.840 0.133 0.000 0.748 93 L CB -0.859 41.294 42.059 0.157 0.000 0.891 93 L HN 0.177 nan 8.230 nan 0.000 0.431 94 L N -0.664 120.618 121.223 0.097 0.000 2.017 94 L HA -0.203 4.143 4.340 0.009 0.000 0.208 94 L C 2.741 179.687 176.870 0.126 0.000 1.073 94 L CA 1.601 56.498 54.840 0.096 0.000 0.745 94 L CB -0.669 41.423 42.059 0.054 0.000 0.894 94 L HN 0.204 nan 8.230 nan 0.000 0.432 95 R N 0.246 120.827 120.500 0.135 0.000 2.080 95 R HA -0.207 4.139 4.340 0.009 0.000 0.236 95 R C 2.499 178.889 176.300 0.149 0.000 1.137 95 R CA 2.181 58.378 56.100 0.161 0.000 0.943 95 R CB -0.847 29.604 30.300 0.251 0.000 0.846 95 R HN 0.454 nan 8.270 nan 0.000 0.431 96 R N -0.392 120.202 120.500 0.156 0.000 2.081 96 R HA -0.076 4.269 4.340 0.009 0.000 0.235 96 R C 2.019 178.510 176.300 0.319 0.000 1.131 96 R CA 1.668 57.866 56.100 0.163 0.000 0.960 96 R CB -0.442 29.860 30.300 0.003 0.000 0.856 96 R HN 0.324 nan 8.270 nan 0.000 0.436 97 A N 0.074 123.139 122.820 0.409 0.000 1.933 97 A HA -0.072 4.254 4.320 0.009 0.000 0.218 97 A C 2.308 179.975 177.584 0.139 0.000 1.175 97 A CA 1.696 53.889 52.037 0.259 0.000 0.628 97 A CB -1.080 17.981 19.000 0.101 0.000 0.814 97 A HN 0.588 nan 8.150 nan 0.000 0.444 98 G N -0.336 108.538 108.800 0.124 0.000 2.402 98 G HA2 -0.207 3.759 3.960 0.009 0.000 0.216 98 G HA3 -0.207 3.759 3.960 0.009 0.000 0.216 98 G C 1.168 176.121 174.900 0.088 0.000 1.162 98 G CA 1.144 46.297 45.100 0.089 0.000 0.777 98 G HN 0.468 nan 8.290 nan 0.000 0.539 99 D N 0.409 120.871 120.400 0.102 0.000 2.149 99 D HA -0.051 4.594 4.640 0.009 0.000 0.201 99 D C 2.367 178.721 176.300 0.088 0.000 0.972 99 D CA 0.512 54.562 54.000 0.084 0.000 0.835 99 D CB -0.124 40.722 40.800 0.077 0.000 0.966 99 D HN 0.188 nan 8.370 nan 0.000 0.476 100 E N 0.676 120.951 120.200 0.125 0.000 2.085 100 E HA -0.122 4.233 4.350 0.009 0.000 0.194 100 E C 1.762 178.410 176.600 0.079 0.000 0.994 100 E CA 0.815 57.289 56.400 0.124 0.000 0.801 100 E CB -0.011 29.814 29.700 0.209 0.000 0.743 100 E HN 0.190 nan 8.360 nan 0.000 0.453 101 A N -0.582 122.277 122.820 0.065 0.000 2.238 101 A HA 0.311 4.637 4.320 0.009 0.000 0.210 101 A C 1.434 179.040 177.584 0.038 0.000 1.179 101 A CA 0.914 52.974 52.037 0.038 0.000 0.827 101 A CB 0.111 19.124 19.000 0.021 0.000 0.856 101 A HN 0.239 nan 8.150 nan 0.000 0.488 102 G N -0.508 108.320 108.800 0.047 0.000 2.256 102 G HA2 -0.187 3.778 3.960 0.009 0.000 0.272 102 G HA3 -0.187 3.778 3.960 0.009 0.000 0.272 102 G C -0.258 174.670 174.900 0.047 0.000 1.076 102 G CA 0.480 45.606 45.100 0.044 0.000 0.882 102 G HN 0.535 nan 8.290 nan 0.000 0.497 103 L N 0.496 121.751 121.223 0.052 0.000 2.385 103 L HA 0.515 4.860 4.340 0.009 0.000 0.273 103 L C -1.862 175.046 176.870 0.063 0.000 0.990 103 L CA -2.529 52.346 54.840 0.058 0.000 0.821 103 L CB 2.429 44.520 42.059 0.053 0.000 1.279 103 L HN -0.077 nan 8.230 nan 0.000 0.412 104 P HA 0.088 nan 4.420 nan 0.000 0.270 104 P C -0.843 176.497 177.300 0.066 0.000 1.223 104 P CA -0.205 62.934 63.100 0.065 0.000 0.785 104 P CB 1.050 32.788 31.700 0.064 0.000 0.923 105 V N -0.263 119.691 119.914 0.067 0.000 2.628 105 V HA 0.666 4.791 4.120 0.009 0.000 0.306 105 V C -0.544 175.589 176.094 0.066 0.000 1.045 105 V CA -1.039 61.302 62.300 0.067 0.000 0.905 105 V CB 1.931 33.800 31.823 0.076 0.000 0.997 105 V HN 0.385 nan 8.190 nan 0.000 0.436 106 V N 3.710 123.660 119.914 0.059 0.000 2.555 106 V HA 0.886 5.011 4.120 0.009 0.000 0.302 106 V C -0.217 175.912 176.094 0.059 0.000 1.038 106 V CA 0.537 62.870 62.300 0.056 0.000 0.887 106 V CB 1.961 33.813 31.823 0.048 0.000 0.991 106 V HN 1.370 nan 8.190 nan 0.000 0.434 107 T N 4.121 118.714 114.554 0.066 0.000 2.868 107 T HA 0.377 4.732 4.350 0.009 0.000 0.306 107 T C -1.077 173.670 174.700 0.079 0.000 1.224 107 T CA -0.449 61.696 62.100 0.075 0.000 1.012 107 T CB 1.768 70.691 68.868 0.091 0.000 1.221 107 T HN 0.949 nan 8.240 nan 0.000 0.499 108 E N 1.608 121.861 120.200 0.087 0.000 2.338 108 E HA 0.491 4.846 4.350 0.009 0.000 0.272 108 E C -0.867 175.793 176.600 0.100 0.000 1.029 108 E CA -0.496 55.947 56.400 0.072 0.000 0.872 108 E CB 1.074 30.808 29.700 0.058 0.000 1.015 108 E HN 0.365 nan 8.360 nan 0.000 0.417 109 V N 6.250 126.187 119.914 0.038 0.000 2.435 109 V HA 0.231 4.357 4.120 0.009 0.000 0.290 109 V C 0.013 176.076 176.094 -0.052 0.000 1.030 109 V CA -0.454 61.845 62.300 -0.002 0.000 0.881 109 V CB 1.205 33.023 31.823 -0.008 0.000 0.983 109 V HN 0.698 nan 8.190 nan 0.000 0.445 110 L N 3.290 124.457 121.223 -0.093 0.000 2.966 110 L HA 0.706 5.051 4.340 0.009 0.000 0.262 110 L C 0.132 176.879 176.870 -0.204 0.000 1.165 110 L CA 0.157 54.922 54.840 -0.124 0.000 0.978 110 L CB 0.107 42.119 42.059 -0.078 0.000 1.337 110 L HN 0.509 nan 8.230 nan 0.000 0.563 111 D N 0.558 120.788 120.400 -0.284 0.000 2.855 111 D HA 0.338 4.983 4.640 0.009 0.000 0.241 111 D C -2.195 173.921 176.300 -0.307 0.000 1.277 111 D CA -1.587 52.171 54.000 -0.403 0.000 0.918 111 D CB 3.047 43.345 40.800 -0.837 0.000 1.462 111 D HN -0.257 nan 8.370 nan 0.000 0.559 112 P HA -0.112 nan 4.420 nan 0.000 0.218 112 P C 0.961 178.189 177.300 -0.121 0.000 1.146 112 P CA 0.838 63.857 63.100 -0.136 0.000 0.813 112 P CB 0.322 31.957 31.700 -0.108 0.000 0.778 113 R N -1.484 118.910 120.500 -0.177 0.000 2.285 113 R HA -0.046 4.299 4.340 0.009 0.000 0.213 113 R C 1.840 178.131 176.300 -0.015 0.000 1.068 113 R CA 0.795 56.826 56.100 -0.115 0.000 1.004 113 R CB -0.679 29.535 30.300 -0.142 0.000 0.873 113 R HN 0.518 nan 8.270 nan 0.000 0.467 114 H N -1.359 117.623 119.070 -0.147 0.000 2.622 114 H HA 0.113 4.676 4.556 0.012 0.000 0.269 114 H C 1.729 176.994 175.328 -0.104 0.000 0.977 114 H CA -0.333 55.608 56.048 -0.179 0.000 1.179 114 H CB 0.774 30.302 29.762 -0.390 0.000 1.458 114 H HN -0.071 nan 8.280 nan 0.000 0.531 115 V N 1.244 121.180 119.914 0.037 0.000 2.332 115 V HA -0.295 3.830 4.120 0.009 0.000 0.248 115 V C 2.335 178.452 176.094 0.038 0.000 1.055 115 V CA 2.187 64.501 62.300 0.022 0.000 1.038 115 V CB -0.275 31.545 31.823 -0.005 0.000 0.651 115 V HN 0.505 nan 8.190 nan 0.000 0.450 116 E N -0.218 120.004 120.200 0.037 0.000 2.031 116 E HA -0.212 4.143 4.350 0.009 0.000 0.193 116 E C 2.269 178.901 176.600 0.055 0.000 0.994 116 E CA 1.886 58.306 56.400 0.034 0.000 0.800 116 E CB -0.159 29.557 29.700 0.027 0.000 0.752 116 E HN 0.622 nan 8.360 nan 0.000 0.447 117 T N 0.481 115.083 114.554 0.080 0.000 2.684 117 T HA -0.139 4.216 4.350 0.009 0.000 0.267 117 T C 1.933 176.765 174.700 0.220 0.000 1.036 117 T CA 1.381 63.565 62.100 0.139 0.000 1.148 117 T CB -0.226 68.717 68.868 0.125 0.000 0.863 117 T HN 0.025 nan 8.240 nan 0.000 0.436 118 V N 1.669 121.684 119.914 0.169 0.000 2.407 118 V HA -0.161 3.964 4.120 0.009 0.000 0.248 118 V C 2.635 178.829 176.094 0.166 0.000 1.055 118 V CA 1.796 64.216 62.300 0.201 0.000 1.049 118 V CB -0.791 31.117 31.823 0.142 0.000 0.662 118 V HN 0.447 nan 8.190 nan 0.000 0.455 119 S N 0.462 116.219 115.700 0.095 0.000 2.442 119 S HA -0.191 4.284 4.470 0.009 0.000 0.236 119 S C 1.954 176.564 174.600 0.016 0.000 1.007 119 S CA 1.482 59.715 58.200 0.054 0.000 0.965 119 S CB -0.374 62.844 63.200 0.030 0.000 0.773 119 S HN 0.781 nan 8.310 nan 0.000 0.504 120 R N -0.185 120.301 120.500 -0.023 0.000 2.189 120 R HA 0.008 4.353 4.340 0.009 0.000 0.218 120 R C 1.117 177.233 176.300 -0.307 0.000 1.074 120 R CA 1.203 57.184 56.100 -0.199 0.000 0.991 120 R CB -0.464 29.646 30.300 -0.316 0.000 0.883 120 R HN 0.408 nan 8.270 nan 0.000 0.457 121 Y N 0.678 120.998 120.300 0.034 0.000 2.507 121 Y HA 0.417 4.971 4.550 0.007 0.000 0.263 121 Y C 1.130 177.054 175.900 0.040 0.000 1.093 121 Y CA 0.151 58.273 58.100 0.036 0.000 1.285 121 Y CB 0.646 39.130 38.460 0.040 0.000 1.115 121 Y HN 0.155 nan 8.280 nan 0.000 0.533 122 A N -0.218 122.702 122.820 0.167 0.000 2.356 122 A HA 0.398 4.723 4.320 0.009 0.000 0.323 122 A C 0.113 177.742 177.584 0.075 0.000 1.119 122 A CA -0.535 51.573 52.037 0.119 0.000 0.790 122 A CB 0.798 19.869 19.000 0.117 0.000 1.273 122 A HN 0.188 nan 8.150 nan 0.000 0.452 123 D N 0.463 120.903 120.400 0.066 0.000 2.271 123 D HA 0.059 4.704 4.640 0.009 0.000 0.206 123 D C 0.267 176.595 176.300 0.048 0.000 0.967 123 D CA 1.239 55.270 54.000 0.052 0.000 0.867 123 D CB 0.265 41.096 40.800 0.052 0.000 0.960 123 D HN 0.548 nan 8.370 nan 0.000 0.509 124 M N 0.811 120.442 119.600 0.052 0.000 2.457 124 M HA 0.336 4.821 4.480 0.009 0.000 0.300 124 M C -1.734 174.593 176.300 0.045 0.000 1.141 124 M CA -0.592 54.735 55.300 0.044 0.000 0.901 124 M CB 2.588 35.214 32.600 0.042 0.000 1.687 124 M HN -0.280 nan 8.290 nan 0.000 0.449 125 L N 2.692 123.935 121.223 0.034 0.000 2.343 125 L HA 0.524 4.869 4.340 0.009 0.000 0.275 125 L C -0.532 176.347 176.870 0.015 0.000 1.056 125 L CA -0.620 54.238 54.840 0.030 0.000 0.804 125 L CB 1.703 43.775 42.059 0.021 0.000 1.203 125 L HN 0.677 nan 8.230 nan 0.000 0.440 126 Q N 2.753 122.560 119.800 0.013 0.000 2.333 126 Q HA 0.412 4.757 4.340 0.009 0.000 0.268 126 Q C -1.269 174.713 176.000 -0.030 0.000 1.007 126 Q CA -0.774 55.025 55.803 -0.007 0.000 0.810 126 Q CB 1.751 30.491 28.738 0.003 0.000 1.264 126 Q HN 0.434 nan 8.270 nan 0.000 0.452 127 I N 4.006 124.543 120.570 -0.055 0.000 2.297 127 I HA 0.287 4.462 4.170 0.009 0.000 0.291 127 I C 0.999 177.051 176.117 -0.109 0.000 1.033 127 I CA -0.097 61.152 61.300 -0.085 0.000 1.253 127 I CB 0.155 38.094 38.000 -0.102 0.000 1.396 127 I HN 0.724 nan 8.210 nan 0.000 0.476 128 G N 4.182 112.913 108.800 -0.115 0.000 2.614 128 G HA2 0.252 4.217 3.960 0.009 0.000 0.239 128 G HA3 0.252 4.217 3.960 0.009 0.000 0.239 128 G C 1.058 175.838 174.900 -0.199 0.000 1.240 128 G CA 0.204 45.216 45.100 -0.146 0.000 0.842 128 G HN 0.779 nan 8.290 nan 0.000 0.584 129 A N 1.163 123.838 122.820 -0.242 0.000 1.917 129 A HA -0.152 4.173 4.320 0.009 0.000 0.219 129 A C 2.412 179.747 177.584 -0.415 0.000 1.182 129 A CA 1.761 53.599 52.037 -0.332 0.000 0.633 129 A CB -0.317 18.461 19.000 -0.371 0.000 0.819 129 A HN 0.678 nan 8.150 nan 0.000 0.448 130 R N -0.641 119.645 120.500 -0.358 0.000 2.280 130 R HA 0.026 4.371 4.340 0.009 0.000 0.207 130 R C 0.483 176.618 176.300 -0.275 0.000 1.043 130 R CA 0.879 56.777 56.100 -0.337 0.000 1.006 130 R CB -0.037 30.147 30.300 -0.193 0.000 0.885 130 R HN 0.435 nan 8.270 nan 0.000 0.467 131 N N -0.132 118.415 118.700 -0.255 0.000 2.204 131 N HA 0.051 4.796 4.740 0.009 0.000 0.219 131 N C 0.989 176.325 175.510 -0.290 0.000 1.151 131 N CA 0.002 52.900 53.050 -0.253 0.000 0.867 131 N CB 0.502 38.868 38.487 -0.203 0.000 1.043 131 N HN 0.187 nan 8.380 nan 0.000 0.516 132 M N 0.146 119.570 119.600 -0.294 0.000 2.202 132 M HA -0.137 4.348 4.480 0.009 0.000 0.262 132 M C 0.440 176.524 176.300 -0.360 0.000 1.063 132 M CA 1.740 56.875 55.300 -0.275 0.000 1.097 132 M CB 0.199 32.655 32.600 -0.239 0.000 1.382 132 M HN 0.054 nan 8.290 nan 0.000 0.413 133 Q N -0.206 119.298 119.800 -0.493 0.000 2.186 133 Q HA 0.119 4.464 4.340 0.009 0.000 0.241 133 Q C -0.359 174.937 176.000 -1.174 0.000 0.849 133 Q CA -0.304 54.954 55.803 -0.909 0.000 1.053 133 Q CB 0.013 28.355 28.738 -0.659 0.000 1.146 133 Q HN 0.269 nan 8.270 nan 0.000 0.475 134 N N 0.731 119.001 118.700 -0.717 0.000 2.895 134 N HA 0.007 4.753 4.740 0.009 0.000 0.277 134 N C 0.167 175.372 175.510 -0.508 0.000 1.185 134 N CA 0.018 52.748 53.050 -0.534 0.000 1.106 134 N CB -0.060 38.232 38.487 -0.325 0.000 1.422 134 N HN 0.111 nan 8.380 nan 0.000 0.521 135 F N 2.062 121.823 119.950 -0.314 0.000 2.120 135 F HA -0.074 4.467 4.527 0.023 0.000 0.300 135 F C -0.390 175.256 175.800 -0.257 0.000 1.095 135 F CA 0.866 58.595 58.000 -0.452 0.000 1.249 135 F CB -1.676 36.984 39.000 -0.567 0.000 0.995 135 F HN 0.388 nan 8.300 nan 0.000 0.480 136 P HA -0.152 nan 4.420 nan 0.000 0.218 136 P C 1.967 179.231 177.300 -0.059 0.000 1.149 136 P CA 0.994 64.079 63.100 -0.025 0.000 0.817 136 P CB -0.012 31.666 31.700 -0.036 0.000 0.785 137 L N -0.812 120.346 121.223 -0.108 0.000 2.056 137 L HA -0.103 4.242 4.340 0.009 0.000 0.207 137 L C 2.115 178.932 176.870 -0.089 0.000 1.078 137 L CA 1.666 56.440 54.840 -0.111 0.000 0.749 137 L CB -1.387 40.584 42.059 -0.146 0.000 0.901 137 L HN -0.141 nan 8.230 nan 0.000 0.433 138 L N -0.791 120.369 121.223 -0.105 0.000 2.013 138 L HA -0.260 4.085 4.340 0.009 0.000 0.212 138 L C 2.751 179.626 176.870 0.009 0.000 1.073 138 L CA 1.664 56.472 54.840 -0.053 0.000 0.753 138 L CB -0.791 41.233 42.059 -0.059 0.000 0.890 138 L HN 0.243 nan 8.230 nan 0.000 0.432 139 R N -0.139 120.382 120.500 0.035 0.000 2.081 139 R HA -0.201 4.144 4.340 0.009 0.000 0.235 139 R C 2.286 178.595 176.300 0.015 0.000 1.131 139 R CA 1.528 57.660 56.100 0.054 0.000 0.960 139 R CB -0.318 30.026 30.300 0.073 0.000 0.856 139 R HN 0.262 nan 8.270 nan 0.000 0.436 140 E N 0.697 120.894 120.200 -0.005 0.000 2.031 140 E HA -0.128 4.228 4.350 0.009 0.000 0.193 140 E C 1.930 178.523 176.600 -0.012 0.000 0.994 140 E CA 1.148 57.540 56.400 -0.014 0.000 0.800 140 E CB -0.112 29.569 29.700 -0.032 0.000 0.752 140 E HN 0.025 nan 8.360 nan 0.000 0.447 141 V N 0.202 120.104 119.914 -0.019 0.000 2.407 141 V HA -0.195 3.930 4.120 0.009 0.000 0.248 141 V C 2.233 178.322 176.094 -0.008 0.000 1.055 141 V CA 1.842 64.133 62.300 -0.014 0.000 1.049 141 V CB -1.027 30.781 31.823 -0.024 0.000 0.662 141 V HN 0.486 nan 8.190 nan 0.000 0.455 142 G N -0.053 108.743 108.800 -0.007 0.000 2.440 142 G HA2 -0.246 3.720 3.960 0.009 0.000 0.218 142 G HA3 -0.246 3.720 3.960 0.009 0.000 0.218 142 G C 1.715 176.612 174.900 -0.004 0.000 1.154 142 G CA 0.585 45.677 45.100 -0.012 0.000 0.767 142 G HN 0.453 nan 8.290 nan 0.000 0.552 143 R N 0.669 121.171 120.500 0.002 0.000 2.235 143 R HA -0.001 4.344 4.340 0.009 0.000 0.213 143 R C 2.868 179.174 176.300 0.009 0.000 1.059 143 R CA 1.126 57.231 56.100 0.007 0.000 0.997 143 R CB -0.126 30.178 30.300 0.007 0.000 0.884 143 R HN 0.526 nan 8.270 nan 0.000 0.462 144 S N -0.450 115.255 115.700 0.008 0.000 2.481 144 S HA -0.002 4.473 4.470 0.009 0.000 0.231 144 S C 1.682 176.292 174.600 0.017 0.000 0.996 144 S CA 0.716 58.922 58.200 0.011 0.000 0.942 144 S CB 0.098 63.304 63.200 0.010 0.000 0.768 144 S HN 0.474 nan 8.310 nan 0.000 0.520 145 G N 1.120 109.933 108.800 0.021 0.000 2.196 145 G HA2 -0.268 3.697 3.960 0.009 0.000 0.268 145 G HA3 -0.268 3.697 3.960 0.009 0.000 0.268 145 G C 0.089 175.009 174.900 0.034 0.000 0.975 145 G CA 0.562 45.681 45.100 0.032 0.000 0.648 145 G HN 0.521 nan 8.290 nan 0.000 0.538 146 K N 0.971 121.386 120.400 0.027 0.000 2.295 146 K HA 0.375 4.701 4.320 0.009 0.000 0.270 146 K C -2.185 174.434 176.600 0.031 0.000 1.011 146 K CA -2.055 54.249 56.287 0.029 0.000 0.953 146 K CB 0.447 32.962 32.500 0.025 0.000 0.956 146 K HN 0.086 nan 8.250 nan 0.000 0.477 147 P HA 0.007 nan 4.420 nan 0.000 0.266 147 P C -0.647 176.669 177.300 0.026 0.000 1.195 147 P CA -0.144 62.977 63.100 0.036 0.000 0.768 147 P CB 0.617 32.341 31.700 0.039 0.000 0.838 148 V N 4.810 124.735 119.914 0.019 0.000 2.760 148 V HA 0.390 4.515 4.120 0.009 0.000 0.309 148 V C -1.156 174.937 176.094 -0.002 0.000 1.077 148 V CA -0.944 61.359 62.300 0.005 0.000 0.910 148 V CB 1.715 33.534 31.823 -0.007 0.000 1.008 148 V HN 0.275 nan 8.190 nan 0.000 0.424 149 L N 6.614 127.833 121.223 -0.006 0.000 2.257 149 L HA 0.506 4.851 4.340 0.009 0.000 0.290 149 L C -0.685 176.162 176.870 -0.037 0.000 1.044 149 L CA -0.570 54.260 54.840 -0.016 0.000 0.810 149 L CB 1.484 43.538 42.059 -0.008 0.000 1.193 149 L HN 0.547 nan 8.230 nan 0.000 0.425 150 L N 5.416 126.610 121.223 -0.048 0.000 2.276 150 L HA 0.383 4.728 4.340 0.009 0.000 0.286 150 L C -0.391 176.429 176.870 -0.084 0.000 1.024 150 L CA -0.169 54.629 54.840 -0.070 0.000 0.826 150 L CB 0.691 42.709 42.059 -0.069 0.000 1.211 150 L HN 0.396 nan 8.230 nan 0.000 0.422 151 K N 4.604 124.941 120.400 -0.105 0.000 2.143 151 K HA 0.371 4.696 4.320 0.009 0.000 0.272 151 K C -0.277 176.238 176.600 -0.142 0.000 1.001 151 K CA -0.740 55.476 56.287 -0.119 0.000 0.915 151 K CB 1.306 33.720 32.500 -0.144 0.000 1.047 151 K HN 0.533 nan 8.250 nan 0.000 0.458 152 R N 1.538 121.962 120.500 -0.126 0.000 2.449 152 R HA 0.036 4.381 4.340 0.009 0.000 0.296 152 R C 0.051 176.242 176.300 -0.182 0.000 1.047 152 R CA -0.065 55.959 56.100 -0.127 0.000 1.018 152 R CB 0.279 30.529 30.300 -0.083 0.000 0.962 152 R HN 0.851 nan 8.270 nan 0.000 0.428 153 G N 3.400 112.067 108.800 -0.221 0.000 2.491 153 G HA2 0.009 3.974 3.960 0.009 0.000 0.238 153 G HA3 0.009 3.974 3.960 0.009 0.000 0.238 153 G C 0.463 175.210 174.900 -0.254 0.000 1.277 153 G CA -0.624 44.259 45.100 -0.362 0.000 0.851 153 G HN 0.761 nan 8.290 nan 0.000 0.573 154 F N -0.193 119.685 119.950 -0.120 0.000 2.710 154 F HA 0.266 4.801 4.527 0.013 0.000 0.298 154 F C 1.774 177.584 175.800 0.017 0.000 1.137 154 F CA -0.448 57.505 58.000 -0.078 0.000 1.444 154 F CB -0.228 38.688 39.000 -0.140 0.000 1.111 154 F HN 0.370 nan 8.300 nan 0.000 0.580 155 G N 0.036 108.959 108.800 0.204 0.000 3.393 155 G HA2 0.166 4.131 3.960 0.009 0.000 0.255 155 G HA3 0.166 4.131 3.960 0.009 0.000 0.255 155 G C -0.431 174.501 174.900 0.053 0.000 1.097 155 G CA -0.472 44.719 45.100 0.151 0.000 0.780 155 G HN 0.290 nan 8.290 nan 0.000 0.540 156 N N 0.734 119.438 118.700 0.007 0.000 2.405 156 N HA 0.472 5.217 4.740 0.009 0.000 0.299 156 N C 0.318 175.840 175.510 0.020 0.000 1.075 156 N CA -0.433 52.613 53.050 -0.007 0.000 0.884 156 N CB 1.567 40.018 38.487 -0.060 0.000 1.194 156 N HN 0.107 nan 8.380 nan 0.000 0.491 157 T N -1.752 112.825 114.554 0.039 0.000 2.788 157 T HA 0.117 4.472 4.350 0.009 0.000 0.287 157 T C 1.426 176.153 174.700 0.046 0.000 1.007 157 T CA -0.793 61.343 62.100 0.060 0.000 1.005 157 T CB 0.603 69.525 68.868 0.088 0.000 1.012 157 T HN 0.095 nan 8.240 nan 0.000 0.530 158 V N 0.870 120.823 119.914 0.066 0.000 2.332 158 V HA -0.153 3.973 4.120 0.009 0.000 0.248 158 V C 2.852 178.921 176.094 -0.042 0.000 1.055 158 V CA 2.319 64.626 62.300 0.010 0.000 1.038 158 V CB -1.077 30.777 31.823 0.052 0.000 0.651 158 V HN 1.051 nan 8.190 nan 0.000 0.450 159 E N 0.135 120.404 120.200 0.114 0.000 2.058 159 E HA -0.284 4.071 4.350 0.009 0.000 0.194 159 E C 2.206 178.844 176.600 0.064 0.000 0.997 159 E CA 1.851 58.344 56.400 0.154 0.000 0.801 159 E CB -0.087 29.807 29.700 0.323 0.000 0.746 159 E HN 0.732 nan 8.360 nan 0.000 0.450 160 E N 0.181 120.421 120.200 0.068 0.000 2.153 160 E HA -0.200 4.155 4.350 0.009 0.000 0.194 160 E C 2.136 178.754 176.600 0.029 0.000 0.988 160 E CA 0.679 57.117 56.400 0.064 0.000 0.811 160 E CB -0.085 29.649 29.700 0.057 0.000 0.746 160 E HN 0.202 nan 8.360 nan 0.000 0.466 161 L N 1.009 122.221 121.223 -0.018 0.000 2.017 161 L HA -0.160 4.185 4.340 0.009 0.000 0.208 161 L C 2.015 178.849 176.870 -0.060 0.000 1.073 161 L CA 1.562 56.372 54.840 -0.051 0.000 0.745 161 L CB -0.305 41.707 42.059 -0.079 0.000 0.894 161 L HN 0.120 nan 8.230 nan 0.000 0.432 162 L N -0.742 120.418 121.223 -0.104 0.000 2.046 162 L HA -0.187 4.158 4.340 0.009 0.000 0.208 162 L C 2.679 179.522 176.870 -0.045 0.000 1.077 162 L CA 1.191 55.953 54.840 -0.130 0.000 0.747 162 L CB -1.011 40.898 42.059 -0.251 0.000 0.896 162 L HN 0.385 nan 8.230 nan 0.000 0.432 163 A N 0.128 122.957 122.820 0.015 0.000 1.940 163 A HA -0.204 4.121 4.320 0.009 0.000 0.219 163 A C 2.520 180.228 177.584 0.207 0.000 1.176 163 A CA 1.888 53.975 52.037 0.083 0.000 0.631 163 A CB -0.633 18.439 19.000 0.119 0.000 0.814 163 A HN 0.428 nan 8.150 nan 0.000 0.446 164 A N -0.252 122.684 122.820 0.194 0.000 1.898 164 A HA 0.221 4.547 4.320 0.009 0.000 0.216 164 A C 2.511 180.195 177.584 0.167 0.000 1.181 164 A CA 1.898 54.078 52.037 0.238 0.000 0.620 164 A CB -1.039 17.994 19.000 0.055 0.000 0.819 164 A HN 1.089 nan 8.150 nan 0.000 0.442 165 A N -0.210 122.634 122.820 0.039 0.000 1.940 165 A HA -0.206 4.119 4.320 0.009 0.000 0.219 165 A C 1.908 179.470 177.584 -0.036 0.000 1.176 165 A CA 2.188 54.210 52.037 -0.025 0.000 0.631 165 A CB -0.538 18.411 19.000 -0.085 0.000 0.814 165 A HN 0.570 nan 8.150 nan 0.000 0.446 166 E N -1.002 119.183 120.200 -0.025 0.000 2.130 166 E HA -0.223 4.132 4.350 0.009 0.000 0.196 166 E C 1.553 178.076 176.600 -0.128 0.000 0.998 166 E CA 1.635 57.971 56.400 -0.108 0.000 0.806 166 E CB -0.460 29.168 29.700 -0.120 0.000 0.738 166 E HN 0.738 nan 8.360 nan 0.000 0.459 167 Y N -0.033 120.223 120.300 -0.073 0.000 2.224 167 Y HA -0.160 4.367 4.550 -0.037 0.000 0.289 167 Y C 2.048 177.894 175.900 -0.090 0.000 1.146 167 Y CA 1.541 59.608 58.100 -0.055 0.000 1.182 167 Y CB -0.130 38.351 38.460 0.035 0.000 0.983 167 Y HN 0.115 nan 8.280 nan 0.000 0.524 168 I N -0.743 119.860 120.570 0.054 0.000 2.233 168 I HA -0.281 3.894 4.170 0.009 0.000 0.243 168 I C 1.996 177.998 176.117 -0.192 0.000 1.093 168 I CA 1.141 62.410 61.300 -0.051 0.000 1.380 168 I CB -0.569 37.397 38.000 -0.056 0.000 1.067 168 I HN 0.160 nan 8.210 nan 0.000 0.413 169 L N 0.012 121.035 121.223 -0.333 0.000 2.083 169 L HA -0.200 4.145 4.340 0.009 0.000 0.209 169 L C 2.529 179.091 176.870 -0.513 0.000 1.083 169 L CA 0.782 55.203 54.840 -0.699 0.000 0.752 169 L CB -0.561 40.921 42.059 -0.962 0.000 0.899 169 L HN 0.259 nan 8.230 nan 0.000 0.433 170 L N -0.051 120.994 121.223 -0.297 0.000 2.191 170 L HA -0.144 4.201 4.340 0.009 0.000 0.212 170 L C 2.379 179.185 176.870 -0.107 0.000 1.103 170 L CA 1.577 56.310 54.840 -0.179 0.000 0.769 170 L CB -0.638 41.318 42.059 -0.173 0.000 0.908 170 L HN 0.221 nan 8.230 nan 0.000 0.438 171 E N -0.672 119.469 120.200 -0.099 0.000 2.502 171 E HA 0.134 4.489 4.350 0.009 0.000 0.194 171 E C 1.545 178.124 176.600 -0.035 0.000 1.062 171 E CA 0.732 57.104 56.400 -0.046 0.000 0.867 171 E CB -0.062 29.624 29.700 -0.024 0.000 0.888 171 E HN 0.450 nan 8.360 nan 0.000 0.510 172 G N 2.056 110.811 108.800 -0.075 0.000 2.159 172 G HA2 -0.243 3.722 3.960 0.009 0.000 0.227 172 G HA3 -0.243 3.722 3.960 0.009 0.000 0.227 172 G C 0.112 175.040 174.900 0.047 0.000 0.986 172 G CA 0.072 45.195 45.100 0.037 0.000 0.651 172 G HN 0.227 nan 8.290 nan 0.000 0.523 173 N N -0.003 118.634 118.700 -0.105 0.000 2.501 173 N HA 0.462 5.207 4.740 0.009 0.000 0.245 173 N C 0.422 175.864 175.510 -0.113 0.000 0.974 173 N CA -1.097 51.936 53.050 -0.028 0.000 0.941 173 N CB 0.332 38.806 38.487 -0.022 0.000 1.122 173 N HN 0.251 nan 8.380 nan 0.000 0.507 174 W N 0.986 122.307 121.300 0.035 0.000 3.278 174 W HA 0.256 4.927 4.660 0.018 0.000 0.308 174 W C 0.675 177.223 176.519 0.049 0.000 1.253 174 W CA -0.308 57.069 57.345 0.053 0.000 1.759 174 W CB 0.505 29.997 29.460 0.053 0.000 1.093 174 W HN 0.374 nan 8.180 nan 0.000 0.648 175 Q N 1.272 121.177 119.800 0.176 0.000 3.170 175 Q HA 0.160 4.505 4.340 0.009 0.000 0.346 175 Q C -0.339 175.702 176.000 0.067 0.000 1.333 175 Q CA 0.198 56.072 55.803 0.117 0.000 0.958 175 Q CB 0.116 28.907 28.738 0.089 0.000 1.600 175 Q HN -0.041 nan 8.270 nan 0.000 0.482 176 V N 1.130 121.083 119.914 0.064 0.000 2.384 176 V HA 0.336 4.461 4.120 0.009 0.000 0.287 176 V C 0.112 176.212 176.094 0.011 0.000 1.020 176 V CA -0.734 61.576 62.300 0.016 0.000 0.850 176 V CB 2.010 33.820 31.823 -0.021 0.000 0.987 176 V HN 0.074 nan 8.190 nan 0.000 0.436 177 V N 6.544 126.457 119.914 -0.000 0.000 2.398 177 V HA 0.460 4.585 4.120 0.009 0.000 0.286 177 V C 0.026 176.103 176.094 -0.028 0.000 1.026 177 V CA -0.557 61.738 62.300 -0.008 0.000 0.868 177 V CB 1.540 33.365 31.823 0.002 0.000 0.982 177 V HN 0.628 nan 8.190 nan 0.000 0.443 178 L N 4.976 126.175 121.223 -0.040 0.000 2.350 178 L HA 0.639 4.984 4.340 0.009 0.000 0.275 178 L C -0.524 176.322 176.870 -0.040 0.000 1.099 178 L CA -0.635 54.174 54.840 -0.053 0.000 0.808 178 L CB 1.474 43.490 42.059 -0.072 0.000 1.149 178 L HN 0.351 nan 8.230 nan 0.000 0.442 179 V N 1.154 121.040 119.914 -0.047 0.000 2.483 179 V HA 0.243 4.369 4.120 0.009 0.000 0.297 179 V C -0.291 175.777 176.094 -0.044 0.000 1.027 179 V CA -0.686 61.592 62.300 -0.037 0.000 0.855 179 V CB 1.688 33.488 31.823 -0.037 0.000 0.995 179 V HN 0.712 nan 8.190 nan 0.000 0.424 180 E N 4.743 124.927 120.200 -0.026 0.000 2.194 180 E HA 0.456 4.812 4.350 0.009 0.000 0.284 180 E C 0.401 176.994 176.600 -0.012 0.000 1.035 180 E CA -0.474 55.914 56.400 -0.020 0.000 0.836 180 E CB 0.801 30.498 29.700 -0.005 0.000 1.070 180 E HN 0.658 nan 8.360 nan 0.000 0.401 181 R N 3.051 123.533 120.500 -0.031 0.000 2.616 181 R HA 0.494 4.839 4.340 0.009 0.000 0.427 181 R C 0.034 176.308 176.300 -0.043 0.000 1.030 181 R CA -0.221 55.860 56.100 -0.031 0.000 1.133 181 R CB 0.074 30.321 30.300 -0.088 0.000 1.444 181 R HN 0.624 nan 8.270 nan 0.000 0.578 182 G N 1.003 109.802 108.800 -0.001 0.000 2.788 182 G HA2 0.001 3.966 3.960 0.009 0.000 0.686 182 G HA3 0.001 3.966 3.960 0.009 0.000 0.686 182 G C -0.499 174.440 174.900 0.066 0.000 1.147 182 G CA -0.464 44.673 45.100 0.062 0.000 0.755 182 G HN 0.537 nan 8.290 nan 0.000 0.634 183 I N -1.155 119.512 120.570 0.161 0.000 2.957 183 I HA 0.840 5.016 4.170 0.009 0.000 0.310 183 I C 0.299 176.584 176.117 0.280 0.000 1.063 183 I CA -1.641 59.787 61.300 0.214 0.000 1.033 183 I CB 1.880 39.959 38.000 0.132 0.000 1.230 183 I HN 0.470 nan 8.210 nan 0.000 0.447 184 R N 2.555 123.219 120.500 0.274 0.000 2.347 184 R HA 0.393 4.738 4.340 0.009 0.000 0.304 184 R C -0.213 176.126 176.300 0.065 0.000 1.072 184 R CA 0.124 56.317 56.100 0.155 0.000 0.980 184 R CB 0.859 31.253 30.300 0.157 0.000 0.986 184 R HN 0.981 nan 8.270 nan 0.000 0.448 185 T N -1.182 113.355 114.554 -0.028 0.000 2.778 185 T HA 0.304 4.659 4.350 0.009 0.000 0.293 185 T C 0.991 175.623 174.700 -0.114 0.000 1.144 185 T CA -0.849 61.194 62.100 -0.095 0.000 1.010 185 T CB 0.648 69.356 68.868 -0.268 0.000 1.325 185 T HN 0.402 nan 8.240 nan 0.000 0.515 186 F N -0.342 119.608 119.950 -0.000 0.000 2.546 186 F HA 0.323 4.855 4.527 0.008 0.000 0.298 186 F C 0.709 176.495 175.800 -0.024 0.000 1.120 186 F CA -0.069 57.924 58.000 -0.013 0.000 1.456 186 F CB -0.770 38.228 39.000 -0.004 0.000 1.088 186 F HN 0.559 nan 8.300 nan 0.000 0.572 187 E N 3.893 123.790 120.200 -0.505 0.000 2.265 187 E HA 0.133 4.488 4.350 0.009 0.000 0.272 187 E C -1.664 174.857 176.600 -0.133 0.000 1.067 187 E CA -2.425 53.808 56.400 -0.279 0.000 0.900 187 E CB 0.676 30.139 29.700 -0.396 0.000 1.017 187 E HN 0.114 nan 8.360 nan 0.000 0.431 188 P HA -0.018 nan 4.420 nan 0.000 0.245 188 P C 0.588 177.847 177.300 -0.068 0.000 1.203 188 P CA 0.386 63.450 63.100 -0.060 0.000 0.792 188 P CB 0.401 32.090 31.700 -0.017 0.000 0.997 189 S N -0.701 114.966 115.700 -0.055 0.000 2.489 189 S HA 0.020 4.495 4.470 0.009 0.000 0.228 189 S C 1.034 175.601 174.600 -0.054 0.000 0.995 189 S CA 0.394 58.568 58.200 -0.043 0.000 0.934 189 S CB -1.292 61.894 63.200 -0.024 0.000 0.771 189 S HN 0.307 nan 8.310 nan 0.000 0.522 190 T N -1.516 112.992 114.554 -0.076 0.000 2.932 190 T HA 0.534 4.889 4.350 0.009 0.000 0.289 190 T C 0.504 175.119 174.700 -0.143 0.000 1.039 190 T CA -1.056 60.999 62.100 -0.074 0.000 1.024 190 T CB 2.203 71.046 68.868 -0.041 0.000 1.090 190 T HN 0.083 nan 8.240 nan 0.000 0.496 191 R N -0.091 120.324 120.500 -0.140 0.000 2.073 191 R HA 0.086 4.431 4.340 0.009 0.000 0.234 191 R C -0.451 175.444 176.300 -0.674 0.000 1.134 191 R CA 1.305 57.206 56.100 -0.331 0.000 0.952 191 R CB -0.026 30.196 30.300 -0.131 0.000 0.850 191 R HN 0.664 nan 8.270 nan 0.000 0.433 192 F N -2.197 117.722 119.950 -0.052 0.000 2.664 192 F HA 0.293 4.826 4.527 0.010 0.000 0.317 192 F C -0.384 175.388 175.800 -0.046 0.000 1.108 192 F CA -1.073 56.892 58.000 -0.059 0.000 0.957 192 F CB 1.999 40.983 39.000 -0.027 0.000 1.365 192 F HN -0.352 nan 8.300 nan 0.000 0.475 193 T N 3.020 117.662 114.554 0.146 0.000 2.738 193 T HA 0.341 4.696 4.350 0.009 0.000 0.298 193 T C -0.520 174.227 174.700 0.078 0.000 0.962 193 T CA -0.315 61.816 62.100 0.052 0.000 0.972 193 T CB 0.354 69.206 68.868 -0.026 0.000 0.928 193 T HN 0.379 nan 8.240 nan 0.000 0.474 194 L N 3.851 125.114 121.223 0.067 0.000 2.455 194 L HA 0.244 4.589 4.340 0.009 0.000 0.272 194 L C 0.197 177.090 176.870 0.037 0.000 1.174 194 L CA 0.220 55.094 54.840 0.056 0.000 0.869 194 L CB 0.393 42.483 42.059 0.051 0.000 1.130 194 L HN 0.449 nan 8.230 nan 0.000 0.474 195 D N 3.537 123.959 120.400 0.036 0.000 2.485 195 D HA 0.129 4.774 4.640 0.009 0.000 0.256 195 D C 0.968 177.284 176.300 0.027 0.000 1.141 195 D CA -0.054 53.965 54.000 0.031 0.000 0.942 195 D CB 0.712 41.533 40.800 0.036 0.000 1.003 195 D HN 0.388 nan 8.370 nan 0.000 0.507 196 V N 1.592 121.521 119.914 0.025 0.000 2.809 196 V HA 0.016 4.141 4.120 0.009 0.000 0.256 196 V C 2.023 178.132 176.094 0.025 0.000 1.080 196 V CA 1.394 63.708 62.300 0.023 0.000 1.102 196 V CB -0.647 31.188 31.823 0.020 0.000 0.705 196 V HN 0.357 nan 8.190 nan 0.000 0.475 197 A N 0.960 123.797 122.820 0.029 0.000 1.933 197 A HA 0.083 4.409 4.320 0.009 0.000 0.218 197 A C 2.529 180.138 177.584 0.042 0.000 1.175 197 A CA 2.148 54.206 52.037 0.035 0.000 0.628 197 A CB -1.042 17.981 19.000 0.038 0.000 0.814 197 A HN 0.960 nan 8.150 nan 0.000 0.444 198 A N -0.432 122.411 122.820 0.039 0.000 1.908 198 A HA -0.066 4.259 4.320 0.009 0.000 0.218 198 A C 2.221 179.816 177.584 0.020 0.000 1.181 198 A CA 1.934 53.992 52.037 0.036 0.000 0.627 198 A CB -0.975 18.040 19.000 0.025 0.000 0.818 198 A HN 0.418 nan 8.150 nan 0.000 0.445 199 V N -0.295 119.628 119.914 0.015 0.000 2.343 199 V HA -0.247 3.878 4.120 0.009 0.000 0.247 199 V C 3.033 179.135 176.094 0.013 0.000 1.051 199 V CA 1.952 64.257 62.300 0.008 0.000 1.036 199 V CB -1.229 30.600 31.823 0.011 0.000 0.654 199 V HN 0.636 nan 8.190 nan 0.000 0.451 200 A N -0.226 122.608 122.820 0.024 0.000 1.873 200 A HA -0.145 4.180 4.320 0.009 0.000 0.215 200 A C 2.399 180.008 177.584 0.042 0.000 1.186 200 A CA 1.984 54.039 52.037 0.030 0.000 0.616 200 A CB -0.705 18.315 19.000 0.033 0.000 0.823 200 A HN 0.317 nan 8.150 nan 0.000 0.442 201 V N 0.231 120.179 119.914 0.057 0.000 2.287 201 V HA -0.285 3.841 4.120 0.009 0.000 0.248 201 V C 2.593 178.724 176.094 0.061 0.000 1.053 201 V CA 2.080 64.439 62.300 0.098 0.000 1.027 201 V CB -0.815 31.099 31.823 0.152 0.000 0.646 201 V HN 0.567 nan 8.190 nan 0.000 0.447 202 L N -0.483 120.740 121.223 0.001 0.000 2.046 202 L HA -0.153 4.192 4.340 0.009 0.000 0.208 202 L C 2.642 179.492 176.870 -0.033 0.000 1.077 202 L CA 1.342 56.144 54.840 -0.063 0.000 0.747 202 L CB -0.631 41.381 42.059 -0.078 0.000 0.896 202 L HN 0.238 nan 8.230 nan 0.000 0.432 203 K N 0.217 120.615 120.400 -0.004 0.000 2.280 203 K HA -0.148 4.177 4.320 0.009 0.000 0.202 203 K C 1.790 178.405 176.600 0.026 0.000 1.047 203 K CA 1.109 57.401 56.287 0.008 0.000 0.942 203 K CB -0.154 32.354 32.500 0.013 0.000 0.739 203 K HN 0.494 nan 8.250 nan 0.000 0.457 204 E N -0.204 120.021 120.200 0.041 0.000 2.250 204 E HA 0.019 4.374 4.350 0.009 0.000 0.192 204 E C 1.714 178.361 176.600 0.078 0.000 0.986 204 E CA 0.571 57.008 56.400 0.062 0.000 0.849 204 E CB 0.229 29.977 29.700 0.081 0.000 0.797 204 E HN 0.241 nan 8.360 nan 0.000 0.482 205 A N 0.612 123.470 122.820 0.063 0.000 1.956 205 A HA 0.051 4.376 4.320 0.009 0.000 0.212 205 A C 1.411 178.995 177.584 0.001 0.000 1.188 205 A CA 0.617 52.696 52.037 0.069 0.000 0.675 205 A CB 0.492 19.483 19.000 -0.015 0.000 0.845 205 A HN 0.141 nan 8.150 nan 0.000 0.455 206 T N -1.962 112.560 114.554 -0.053 0.000 2.924 206 T HA 0.462 4.817 4.350 0.009 0.000 0.291 206 T C 0.737 175.416 174.700 -0.035 0.000 1.045 206 T CA 0.047 62.083 62.100 -0.107 0.000 1.015 206 T CB 1.043 69.773 68.868 -0.230 0.000 1.103 206 T HN 0.538 nan 8.240 nan 0.000 0.496 207 H N 1.870 120.962 119.070 0.037 0.000 2.551 207 H HA 0.455 5.015 4.556 0.007 0.000 0.266 207 H C 0.595 175.952 175.328 0.048 0.000 0.964 207 H CA -0.193 55.882 56.048 0.046 0.000 1.180 207 H CB -0.242 29.560 29.762 0.066 0.000 1.408 207 H HN 0.216 nan 8.280 nan 0.000 0.563 208 L N 3.588 124.661 121.223 -0.251 0.000 2.426 208 L HA 0.218 4.563 4.340 0.009 0.000 0.271 208 L C -1.879 174.965 176.870 -0.042 0.000 1.169 208 L CA -2.138 52.633 54.840 -0.115 0.000 0.836 208 L CB 0.642 42.578 42.059 -0.206 0.000 1.112 208 L HN 0.194 nan 8.230 nan 0.000 0.465 209 P HA 0.168 nan 4.420 nan 0.000 0.274 209 P C -1.106 176.182 177.300 -0.020 0.000 1.246 209 P CA -0.276 62.823 63.100 -0.002 0.000 0.795 209 P CB 1.435 33.142 31.700 0.012 0.000 1.006 210 V N 2.560 122.464 119.914 -0.016 0.000 2.569 210 V HA 0.383 4.508 4.120 0.009 0.000 0.301 210 V C 0.506 176.596 176.094 -0.005 0.000 1.044 210 V CA -0.690 61.598 62.300 -0.019 0.000 0.874 210 V CB 1.348 33.156 31.823 -0.025 0.000 1.002 210 V HN 0.483 nan 8.190 nan 0.000 0.424 211 I N 2.189 122.758 120.570 -0.002 0.000 2.947 211 I HA 0.876 5.051 4.170 0.009 0.000 0.314 211 I C -0.747 175.379 176.117 0.015 0.000 1.028 211 I CA -0.997 60.311 61.300 0.012 0.000 1.077 211 I CB 2.125 40.137 38.000 0.021 0.000 1.274 211 I HN 0.274 nan 8.210 nan 0.000 0.485 212 V N 1.695 121.627 119.914 0.030 0.000 2.581 212 V HA 0.293 4.418 4.120 0.009 0.000 0.303 212 V C -0.811 175.315 176.094 0.053 0.000 1.041 212 V CA -0.321 62.000 62.300 0.036 0.000 0.907 212 V CB 1.619 33.465 31.823 0.039 0.000 0.994 212 V HN 0.781 nan 8.190 nan 0.000 0.442 213 D N 6.456 126.890 120.400 0.056 0.000 2.443 213 D HA 0.347 4.992 4.640 0.009 0.000 0.221 213 D C -1.829 174.530 176.300 0.098 0.000 1.097 213 D CA -1.969 52.086 54.000 0.092 0.000 0.865 213 D CB 2.168 43.034 40.800 0.111 0.000 1.034 213 D HN 0.241 nan 8.370 nan 0.000 0.511 214 P HA 0.066 nan 4.420 nan 0.000 0.245 214 P C 0.942 178.280 177.300 0.063 0.000 1.206 214 P CA 0.128 63.273 63.100 0.074 0.000 0.781 214 P CB 0.667 32.409 31.700 0.071 0.000 0.994 215 S N -0.028 115.699 115.700 0.045 0.000 2.336 215 S HA -0.096 4.379 4.470 0.009 0.000 0.216 215 S C 1.727 176.269 174.600 -0.096 0.000 1.032 215 S CA 1.061 59.226 58.200 -0.059 0.000 0.973 215 S CB -1.186 61.914 63.200 -0.165 0.000 0.888 215 S HN 0.307 nan 8.310 nan 0.000 0.455 216 H N 1.811 120.922 119.070 0.068 0.000 2.387 216 H HA -0.003 4.559 4.556 0.010 0.000 0.299 216 H C -0.784 174.677 175.328 0.223 0.000 1.099 216 H CA 1.582 57.699 56.048 0.115 0.000 1.315 216 H CB -1.596 28.192 29.762 0.044 0.000 1.380 216 H HN 0.389 nan 8.280 nan 0.000 0.513 217 P HA -0.077 nan 4.420 nan 0.000 0.217 217 P C 1.351 178.749 177.300 0.164 0.000 1.151 217 P CA 1.686 64.951 63.100 0.275 0.000 0.828 217 P CB 0.031 31.834 31.700 0.171 0.000 0.788 218 A N -0.344 122.535 122.820 0.098 0.000 1.858 218 A HA 0.140 4.465 4.320 0.009 0.000 0.216 218 A C 2.196 179.797 177.584 0.029 0.000 1.190 218 A CA 2.404 54.469 52.037 0.047 0.000 0.617 218 A CB -1.682 17.335 19.000 0.029 0.000 0.827 218 A HN 0.275 nan 8.150 nan 0.000 0.443 219 G N -1.202 107.615 108.800 0.029 0.000 2.267 219 G HA2 -0.315 3.650 3.960 0.009 0.000 0.257 219 G HA3 -0.315 3.650 3.960 0.009 0.000 0.257 219 G C 0.378 175.270 174.900 -0.013 0.000 0.998 219 G CA 0.859 45.963 45.100 0.007 0.000 0.620 219 G HN 1.386 nan 8.290 nan 0.000 0.529 220 R N -0.891 119.602 120.500 -0.012 0.000 2.584 220 R HA 0.678 5.023 4.340 0.009 0.000 0.276 220 R C 0.938 177.232 176.300 -0.009 0.000 1.046 220 R CA -0.525 55.566 56.100 -0.015 0.000 0.906 220 R CB 0.905 31.196 30.300 -0.015 0.000 1.215 220 R HN 0.057 nan 8.270 nan 0.000 0.449 221 R N 0.603 121.096 120.500 -0.012 0.000 2.159 221 R HA -0.237 4.108 4.340 0.009 0.000 0.252 221 R C 1.928 178.233 176.300 0.010 0.000 1.144 221 R CA 2.842 58.941 56.100 -0.002 0.000 0.961 221 R CB -0.331 29.967 30.300 -0.004 0.000 0.877 221 R HN 0.856 nan 8.270 nan 0.000 0.444 222 S N 0.211 115.914 115.700 0.006 0.000 2.447 222 S HA -0.031 4.444 4.470 0.009 0.000 0.233 222 S C 1.815 176.424 174.600 0.015 0.000 1.006 222 S CA 0.783 58.989 58.200 0.010 0.000 0.957 222 S CB -0.115 63.088 63.200 0.005 0.000 0.773 222 S HN 0.274 nan 8.310 nan 0.000 0.507 223 L N 0.709 121.940 121.223 0.013 0.000 2.477 223 L HA 0.180 4.525 4.340 0.009 0.000 0.220 223 L C 2.313 179.199 176.870 0.026 0.000 1.106 223 L CA 0.049 54.899 54.840 0.017 0.000 0.851 223 L CB -0.344 41.723 42.059 0.013 0.000 0.994 223 L HN 0.188 nan 8.230 nan 0.000 0.462 224 V N 0.906 120.838 119.914 0.030 0.000 2.295 224 V HA -0.158 3.967 4.120 0.009 0.000 0.246 224 V C -0.067 176.060 176.094 0.056 0.000 1.049 224 V CA 2.018 64.343 62.300 0.042 0.000 1.024 224 V CB -1.426 30.422 31.823 0.041 0.000 0.648 224 V HN 0.321 nan 8.190 nan 0.000 0.447 225 P HA -0.226 nan 4.420 nan 0.000 0.216 225 P C 1.718 179.046 177.300 0.047 0.000 1.157 225 P CA 2.279 65.415 63.100 0.061 0.000 0.880 225 P CB -0.188 31.545 31.700 0.055 0.000 0.791 226 A N -0.690 122.151 122.820 0.034 0.000 1.908 226 A HA -0.182 4.143 4.320 0.009 0.000 0.218 226 A C 2.232 179.829 177.584 0.021 0.000 1.181 226 A CA 1.571 53.620 52.037 0.021 0.000 0.627 226 A CB -1.629 17.381 19.000 0.017 0.000 0.818 226 A HN 0.112 nan 8.150 nan 0.000 0.445 227 L N -1.073 120.169 121.223 0.031 0.000 2.093 227 L HA -0.152 4.193 4.340 0.009 0.000 0.208 227 L C 3.100 179.995 176.870 0.041 0.000 1.085 227 L CA 1.044 55.906 54.840 0.035 0.000 0.755 227 L CB -0.772 41.313 42.059 0.043 0.000 0.904 227 L HN 0.456 nan 8.230 nan 0.000 0.435 228 A N 0.627 123.479 122.820 0.053 0.000 1.902 228 A HA -0.215 4.110 4.320 0.009 0.000 0.217 228 A C 2.331 179.945 177.584 0.049 0.000 1.181 228 A CA 1.681 53.757 52.037 0.066 0.000 0.623 228 A CB -0.326 18.729 19.000 0.092 0.000 0.818 228 A HN 0.310 nan 8.150 nan 0.000 0.443 229 K N -0.225 120.195 120.400 0.034 0.000 2.097 229 K HA -0.025 4.301 4.320 0.009 0.000 0.206 229 K C 2.266 178.862 176.600 -0.008 0.000 1.049 229 K CA 1.131 57.421 56.287 0.006 0.000 0.933 229 K CB -0.312 32.168 32.500 -0.032 0.000 0.717 229 K HN 0.440 nan 8.250 nan 0.000 0.442 230 A N 1.207 124.026 122.820 -0.001 0.000 1.898 230 A HA -0.062 4.263 4.320 0.009 0.000 0.216 230 A C 2.430 180.020 177.584 0.010 0.000 1.181 230 A CA 1.794 53.830 52.037 -0.001 0.000 0.620 230 A CB -1.256 17.747 19.000 0.005 0.000 0.819 230 A HN 0.408 nan 8.150 nan 0.000 0.442 231 G N 0.042 108.855 108.800 0.021 0.000 2.491 231 G HA2 -0.238 3.727 3.960 0.009 0.000 0.218 231 G HA3 -0.238 3.727 3.960 0.009 0.000 0.218 231 G C 1.562 176.476 174.900 0.024 0.000 1.180 231 G CA 1.191 46.307 45.100 0.026 0.000 0.774 231 G HN 0.431 nan 8.290 nan 0.000 0.562 232 L N 0.614 121.853 121.223 0.027 0.000 2.093 232 L HA 0.001 4.346 4.340 0.009 0.000 0.208 232 L C 3.377 180.257 176.870 0.015 0.000 1.085 232 L CA 0.841 55.696 54.840 0.026 0.000 0.755 232 L CB -0.330 41.751 42.059 0.036 0.000 0.904 232 L HN 0.318 nan 8.230 nan 0.000 0.435 233 A N -0.063 122.760 122.820 0.006 0.000 2.019 233 A HA -0.095 4.230 4.320 0.009 0.000 0.219 233 A C 2.354 179.940 177.584 0.003 0.000 1.164 233 A CA 1.526 53.562 52.037 -0.003 0.000 0.644 233 A CB -0.485 18.503 19.000 -0.019 0.000 0.805 233 A HN 0.396 nan 8.150 nan 0.000 0.449 234 A N -2.045 120.780 122.820 0.008 0.000 2.208 234 A HA 0.421 4.747 4.320 0.009 0.000 0.209 234 A C 1.609 179.201 177.584 0.013 0.000 1.161 234 A CA 1.268 53.312 52.037 0.011 0.000 0.782 234 A CB -0.532 18.477 19.000 0.014 0.000 0.816 234 A HN 1.760 nan 8.150 nan 0.000 0.477 235 G N -2.369 106.439 108.800 0.012 0.000 2.164 235 G HA2 0.237 4.202 3.960 0.009 0.000 0.154 235 G HA3 0.237 4.202 3.960 0.009 0.000 0.154 235 G C 0.323 175.230 174.900 0.012 0.000 1.014 235 G CA 0.018 45.125 45.100 0.012 0.000 0.683 235 G HN 1.338 nan 8.290 nan 0.000 0.500 236 A N 0.062 122.890 122.820 0.014 0.000 2.406 236 A HA 0.546 4.872 4.320 0.009 0.000 0.243 236 A C 0.970 178.561 177.584 0.012 0.000 1.082 236 A CA 0.676 52.721 52.037 0.013 0.000 0.786 236 A CB 0.344 19.356 19.000 0.020 0.000 1.029 236 A HN 0.149 nan 8.150 nan 0.000 0.495 237 D N 0.148 120.553 120.400 0.008 0.000 2.339 237 D HA 0.345 4.990 4.640 0.009 0.000 0.217 237 D C 0.745 177.045 176.300 -0.001 0.000 1.050 237 D CA 1.473 55.474 54.000 0.002 0.000 0.856 237 D CB 0.480 41.279 40.800 -0.001 0.000 0.922 237 D HN 0.848 nan 8.370 nan 0.000 0.518 238 G N -0.201 108.609 108.800 0.016 0.000 2.327 238 G HA2 0.385 4.350 3.960 0.009 0.000 0.291 238 G HA3 0.385 4.350 3.960 0.009 0.000 0.291 238 G C -2.007 172.925 174.900 0.054 0.000 1.290 238 G CA -0.883 44.235 45.100 0.031 0.000 0.857 238 G HN 0.048 nan 8.290 nan 0.000 0.520 239 L N -0.081 121.192 121.223 0.083 0.000 2.393 239 L HA 0.751 5.096 4.340 0.009 0.000 0.260 239 L C -0.795 176.136 176.870 0.102 0.000 1.002 239 L CA -0.895 54.003 54.840 0.097 0.000 0.818 239 L CB 2.663 44.801 42.059 0.131 0.000 1.369 239 L HN 0.634 nan 8.230 nan 0.000 0.412 240 I N 2.543 123.165 120.570 0.087 0.000 2.411 240 I HA 0.557 4.732 4.170 0.009 0.000 0.284 240 I C -1.353 174.808 176.117 0.073 0.000 1.012 240 I CA -0.521 60.826 61.300 0.078 0.000 1.119 240 I CB 1.367 39.405 38.000 0.064 0.000 1.261 240 I HN 0.262 nan 8.210 nan 0.000 0.448 241 V N 6.344 126.280 119.914 0.036 0.000 2.540 241 V HA 0.392 4.517 4.120 0.009 0.000 0.302 241 V C -0.184 175.847 176.094 -0.104 0.000 1.035 241 V CA -0.816 61.478 62.300 -0.010 0.000 0.873 241 V CB 1.751 33.588 31.823 0.024 0.000 0.992 241 V HN 0.638 nan 8.190 nan 0.000 0.428 242 E N 2.746 122.895 120.200 -0.085 0.000 2.257 242 E HA 0.461 4.816 4.350 0.009 0.000 0.278 242 E C -1.105 175.413 176.600 -0.136 0.000 1.049 242 E CA -0.148 56.193 56.400 -0.098 0.000 0.876 242 E CB 1.631 31.277 29.700 -0.089 0.000 1.035 242 E HN 0.456 nan 8.360 nan 0.000 0.419 243 V N 4.022 123.835 119.914 -0.168 0.000 2.686 243 V HA 0.238 4.363 4.120 0.009 0.000 0.306 243 V C -0.569 175.490 176.094 -0.058 0.000 1.065 243 V CA -0.835 61.360 62.300 -0.175 0.000 0.894 243 V CB 1.853 33.417 31.823 -0.431 0.000 1.004 243 V HN 0.668 nan 8.190 nan 0.000 0.424 244 H N 6.548 125.557 119.070 -0.101 0.000 2.759 244 H HA 0.401 4.962 4.556 0.008 0.000 0.354 244 H C -2.247 173.043 175.328 -0.063 0.000 1.074 244 H CA -1.750 54.251 56.048 -0.078 0.000 1.226 244 H CB 3.505 33.229 29.762 -0.064 0.000 1.648 244 H HN 0.318 nan 8.280 nan 0.000 0.529 245 P HA -0.133 nan 4.420 nan 0.000 0.216 245 P C -0.082 177.297 177.300 0.131 0.000 1.150 245 P CA 1.169 64.270 63.100 0.002 0.000 0.843 245 P CB 0.619 32.249 31.700 -0.116 0.000 0.787 246 N N -1.710 117.219 118.700 0.381 0.000 2.711 246 N HA 0.164 4.909 4.740 0.009 0.000 0.263 246 N C -2.301 173.208 175.510 -0.001 0.000 1.667 246 N CA -1.220 51.937 53.050 0.180 0.000 0.785 246 N CB 1.408 39.971 38.487 0.126 0.000 1.231 246 N HN -0.021 nan 8.380 nan 0.000 0.503 247 P HA -0.173 nan 4.420 nan 0.000 0.216 247 P C 0.909 178.027 177.300 -0.303 0.000 1.154 247 P CA 1.545 64.461 63.100 -0.308 0.000 0.865 247 P CB 0.502 32.129 31.700 -0.122 0.000 0.789 248 E N -0.409 119.694 120.200 -0.162 0.000 2.204 248 E HA -0.176 4.179 4.350 0.009 0.000 0.195 248 E C 1.676 178.196 176.600 -0.134 0.000 0.990 248 E CA 1.026 57.353 56.400 -0.122 0.000 0.821 248 E CB -0.741 28.916 29.700 -0.072 0.000 0.750 248 E HN 0.490 nan 8.360 nan 0.000 0.477 249 E N 0.424 120.533 120.200 -0.152 0.000 2.435 249 E HA 0.153 4.509 4.350 0.009 0.000 0.195 249 E C 0.425 176.929 176.600 -0.160 0.000 1.029 249 E CA 0.136 56.469 56.400 -0.113 0.000 0.865 249 E CB 0.161 29.839 29.700 -0.036 0.000 0.833 249 E HN 0.172 nan 8.360 nan 0.000 0.510 250 A N 1.204 123.821 122.820 -0.338 0.000 2.555 250 A HA -0.019 4.306 4.320 0.009 0.000 0.233 250 A C 0.907 178.394 177.584 -0.163 0.000 1.060 250 A CA 0.228 52.062 52.037 -0.338 0.000 0.759 250 A CB 0.187 18.871 19.000 -0.526 0.000 0.995 250 A HN 0.243 nan 8.150 nan 0.000 0.506 251 L N 1.007 122.150 121.223 -0.133 0.000 2.592 251 L HA 0.171 4.517 4.340 0.009 0.000 0.227 251 L C 0.861 177.713 176.870 -0.031 0.000 1.127 251 L CA 0.535 55.258 54.840 -0.195 0.000 0.884 251 L CB -0.166 41.544 42.059 -0.582 0.000 1.065 251 L HN 0.638 nan 8.230 nan 0.000 0.457 252 S N -0.662 115.050 115.700 0.021 0.000 2.543 252 S HA 0.263 4.738 4.470 0.009 0.000 0.273 252 S C -0.891 173.730 174.600 0.034 0.000 1.152 252 S CA -0.668 57.587 58.200 0.091 0.000 0.910 252 S CB 0.974 64.292 63.200 0.197 0.000 1.105 252 S HN 0.270 nan 8.310 nan 0.000 0.465 253 D N 1.813 122.232 120.400 0.032 0.000 2.751 253 D HA -0.193 4.453 4.640 0.009 0.000 0.233 253 D C 1.196 177.465 176.300 -0.052 0.000 1.149 253 D CA 1.107 55.107 54.000 -0.001 0.000 0.682 253 D CB -1.245 39.553 40.800 -0.002 0.000 1.068 253 D HN 0.669 nan 8.370 nan 0.000 0.429 254 A N 0.282 123.058 122.820 -0.073 0.000 1.903 254 A HA -0.325 4.000 4.320 0.009 0.000 0.219 254 A C 2.121 179.647 177.584 -0.098 0.000 1.191 254 A CA 2.124 54.087 52.037 -0.124 0.000 0.638 254 A CB -0.251 18.680 19.000 -0.115 0.000 0.823 254 A HN 0.437 nan 8.150 nan 0.000 0.451 255 K N -0.478 119.884 120.400 -0.064 0.000 2.152 255 K HA -0.200 4.125 4.320 0.009 0.000 0.206 255 K C 2.131 178.703 176.600 -0.047 0.000 1.048 255 K CA 1.646 57.904 56.287 -0.049 0.000 0.933 255 K CB -0.137 32.342 32.500 -0.035 0.000 0.721 255 K HN 0.911 nan 8.250 nan 0.000 0.447 256 Q N 0.184 119.951 119.800 -0.055 0.000 2.319 256 Q HA 0.074 4.419 4.340 0.009 0.000 0.209 256 Q C -0.152 175.811 176.000 -0.062 0.000 0.884 256 Q CA -0.090 55.678 55.803 -0.057 0.000 0.938 256 Q CB 0.389 29.082 28.738 -0.075 0.000 1.098 256 Q HN 0.180 nan 8.270 nan 0.000 0.517 257 Q N 1.714 121.476 119.800 -0.062 0.000 2.288 257 Q HA 0.332 4.677 4.340 0.009 0.000 0.258 257 Q C -0.573 175.416 176.000 -0.019 0.000 0.957 257 Q CA -0.215 55.562 55.803 -0.044 0.000 0.919 257 Q CB 1.466 30.187 28.738 -0.028 0.000 1.185 257 Q HN 0.307 nan 8.270 nan 0.000 0.408 258 L N 1.970 123.190 121.223 -0.006 0.000 2.467 258 L HA 0.134 4.479 4.340 0.009 0.000 0.270 258 L C 1.079 177.972 176.870 0.038 0.000 1.205 258 L CA -0.299 54.558 54.840 0.028 0.000 0.828 258 L CB 0.168 42.273 42.059 0.077 0.000 1.101 258 L HN 0.689 nan 8.230 nan 0.000 0.479 259 T N -1.442 113.143 114.554 0.051 0.000 2.868 259 T HA 0.182 4.537 4.350 0.009 0.000 0.292 259 T C -1.885 172.866 174.700 0.086 0.000 1.028 259 T CA -1.619 60.514 62.100 0.056 0.000 1.059 259 T CB 1.159 70.052 68.868 0.043 0.000 0.991 259 T HN 0.354 nan 8.240 nan 0.000 0.531 260 P HA -0.062 nan 4.420 nan 0.000 0.216 260 P C 1.820 179.193 177.300 0.121 0.000 1.153 260 P CA 1.513 64.679 63.100 0.111 0.000 0.858 260 P CB -0.433 31.301 31.700 0.057 0.000 0.789 261 G N -0.151 108.692 108.800 0.073 0.000 2.446 261 G HA2 -0.265 3.700 3.960 0.009 0.000 0.217 261 G HA3 -0.265 3.700 3.960 0.009 0.000 0.217 261 G C 1.447 176.384 174.900 0.061 0.000 1.168 261 G CA 0.777 45.907 45.100 0.050 0.000 0.771 261 G HN 0.290 nan 8.290 nan 0.000 0.551 262 E N -0.590 119.659 120.200 0.082 0.000 2.106 262 E HA -0.055 4.300 4.350 0.009 0.000 0.192 262 E C 2.087 178.771 176.600 0.140 0.000 0.984 262 E CA 0.540 56.993 56.400 0.088 0.000 0.806 262 E CB -0.206 29.543 29.700 0.081 0.000 0.750 262 E HN 0.387 nan 8.360 nan 0.000 0.458 263 F N 1.677 121.633 119.950 0.009 0.000 2.102 263 F HA -0.185 4.347 4.527 0.009 0.000 0.298 263 F C 2.209 178.017 175.800 0.012 0.000 1.105 263 F CA 1.389 59.397 58.000 0.013 0.000 1.239 263 F CB -0.709 38.297 39.000 0.009 0.000 0.991 263 F HN -0.043 nan 8.300 nan 0.000 0.474 264 A N 0.731 123.535 122.820 -0.027 0.000 1.892 264 A HA -0.243 4.082 4.320 0.009 0.000 0.218 264 A C 2.402 179.909 177.584 -0.128 0.000 1.188 264 A CA 2.070 54.029 52.037 -0.131 0.000 0.631 264 A CB -0.805 18.178 19.000 -0.029 0.000 0.822 264 A HN 0.472 nan 8.150 nan 0.000 0.447 265 R N -1.145 119.321 120.500 -0.057 0.000 2.081 265 R HA -0.119 4.227 4.340 0.009 0.000 0.235 265 R C 2.183 178.456 176.300 -0.045 0.000 1.131 265 R CA 1.405 57.480 56.100 -0.043 0.000 0.960 265 R CB -0.718 29.573 30.300 -0.015 0.000 0.856 265 R HN 0.524 nan 8.270 nan 0.000 0.436 266 L N 0.853 122.051 121.223 -0.041 0.000 2.013 266 L HA -0.206 4.139 4.340 0.009 0.000 0.212 266 L C 2.149 178.972 176.870 -0.079 0.000 1.073 266 L CA 1.883 56.707 54.840 -0.026 0.000 0.753 266 L CB -0.410 41.670 42.059 0.036 0.000 0.890 266 L HN 0.121 nan 8.230 nan 0.000 0.432 267 M N -0.169 119.288 119.600 -0.239 0.000 2.080 267 M HA -0.128 4.357 4.480 0.009 0.000 0.260 267 M C 2.356 178.602 176.300 -0.091 0.000 1.068 267 M CA 1.735 56.892 55.300 -0.239 0.000 1.109 267 M CB -2.254 30.074 32.600 -0.453 0.000 1.342 267 M HN 0.483 nan 8.290 nan 0.000 0.405 268 G N 0.113 108.865 108.800 -0.079 0.000 2.513 268 G HA2 -0.243 3.722 3.960 0.009 0.000 0.219 268 G HA3 -0.243 3.722 3.960 0.009 0.000 0.219 268 G C 1.502 176.437 174.900 0.058 0.000 1.160 268 G CA 0.929 46.019 45.100 -0.016 0.000 0.767 268 G HN 0.389 nan 8.290 nan 0.000 0.571 269 E N 0.348 120.591 120.200 0.072 0.000 2.106 269 E HA 0.012 4.367 4.350 0.009 0.000 0.192 269 E C 2.767 179.541 176.600 0.291 0.000 0.984 269 E CA 0.299 56.818 56.400 0.197 0.000 0.806 269 E CB -0.387 29.434 29.700 0.201 0.000 0.750 269 E HN 0.484 nan 8.360 nan 0.000 0.458 270 L N 0.295 121.620 121.223 0.170 0.000 2.046 270 L HA -0.176 4.169 4.340 0.009 0.000 0.208 270 L C 2.594 179.548 176.870 0.139 0.000 1.077 270 L CA 1.275 56.206 54.840 0.152 0.000 0.747 270 L CB -0.379 41.727 42.059 0.078 0.000 0.896 270 L HN 0.056 nan 8.230 nan 0.000 0.432 271 R N -0.707 119.858 120.500 0.109 0.000 2.073 271 R HA -0.220 4.125 4.340 0.009 0.000 0.234 271 R C 2.207 178.568 176.300 0.102 0.000 1.134 271 R CA 1.887 58.039 56.100 0.087 0.000 0.952 271 R CB -0.649 29.692 30.300 0.068 0.000 0.850 271 R HN 0.531 nan 8.270 nan 0.000 0.433 272 W N 1.809 123.071 121.300 -0.063 0.000 2.304 272 W HA -0.264 4.401 4.660 0.008 0.000 0.315 272 W C 1.103 177.505 176.519 -0.195 0.000 1.233 272 W CA 1.550 58.798 57.345 -0.162 0.000 1.261 272 W CB -0.274 29.029 29.460 -0.261 0.000 1.150 272 W HN 0.268 nan 8.180 nan 0.000 0.494 273 H N 0.232 119.268 119.070 -0.057 0.000 2.547 273 H HA 0.087 4.648 4.556 0.009 0.000 0.266 273 H C 0.679 175.925 175.328 -0.136 0.000 0.988 273 H CA 1.167 57.111 56.048 -0.173 0.000 1.147 273 H CB -0.117 29.644 29.762 -0.001 0.000 1.365 273 H HN 0.154 nan 8.280 nan 0.000 0.589 274 R N 0.059 120.547 120.500 -0.019 0.000 3.332 274 R HA -0.156 4.190 4.340 0.009 0.000 0.263 274 R C 0.343 176.654 176.300 0.017 0.000 1.053 274 R CA 0.014 56.101 56.100 -0.023 0.000 0.705 274 R CB -1.659 28.597 30.300 -0.074 0.000 1.166 274 R HN 0.288 nan 8.270 nan 0.000 0.427 275 L N -0.596 120.658 121.223 0.051 0.000 2.638 275 L HA 0.250 4.596 4.340 0.009 0.000 0.232 275 L C 0.986 177.884 176.870 0.047 0.000 1.099 275 L CA 0.059 54.929 54.840 0.050 0.000 0.883 275 L CB 0.245 42.345 42.059 0.068 0.000 1.136 275 L HN 0.167 nan 8.230 nan 0.000 0.492 276 L N 0.000 121.254 121.223 0.051 0.000 2.949 276 L HA 0.000 4.345 4.340 0.009 0.000 0.249 276 L CA 0.000 54.876 54.840 0.060 0.000 0.813 276 L CB 0.000 42.105 42.059 0.076 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502