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 2uu7_1_G DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.742 174.700 0.071 0.000 1.109 3 T CA 0.000 62.192 62.100 0.154 0.000 1.349 3 T CB 0.000 68.950 68.868 0.136 0.000 0.612 4 S N 1.669 117.327 115.700 -0.069 0.000 2.568 4 S HA 0.620 5.090 4.470 0.000 0.000 0.282 4 S C 1.799 176.328 174.600 -0.119 0.000 1.338 4 S CA 0.084 58.236 58.200 -0.081 0.000 1.045 4 S CB 1.082 64.219 63.200 -0.104 0.000 0.873 4 S HN 0.803 nan 8.310 nan 0.000 0.516 5 A N 3.419 126.247 122.820 0.013 0.000 1.969 5 A HA 0.020 4.340 4.320 0.000 0.000 0.218 5 A C 2.352 179.944 177.584 0.013 0.000 1.169 5 A CA 1.714 53.818 52.037 0.111 0.000 0.635 5 A CB -1.279 17.767 19.000 0.076 0.000 0.810 5 A HN 0.942 nan 8.150 nan 0.000 0.445 6 S N 0.629 116.291 115.700 -0.063 0.000 2.406 6 S HA -0.130 4.340 4.470 0.000 0.000 0.228 6 S C 2.191 176.715 174.600 -0.126 0.000 1.020 6 S CA 1.359 59.512 58.200 -0.079 0.000 0.965 6 S CB -0.422 62.723 63.200 -0.092 0.000 0.798 6 S HN 0.897 nan 8.310 nan 0.000 0.488 7 S N 1.920 117.488 115.700 -0.221 0.000 2.442 7 S HA -0.154 4.316 4.470 0.000 0.000 0.236 7 S C 1.389 175.823 174.600 -0.276 0.000 1.007 7 S CA 0.861 58.895 58.200 -0.277 0.000 0.965 7 S CB -0.684 62.322 63.200 -0.322 0.000 0.773 7 S HN 0.627 nan 8.310 nan 0.000 0.504 8 H N 0.900 119.962 119.070 -0.013 0.000 2.551 8 H HA 0.373 4.929 4.556 0.000 0.000 0.266 8 H C 0.743 176.063 175.328 -0.013 0.000 0.977 8 H CA -0.051 55.994 56.048 -0.006 0.000 1.163 8 H CB -0.289 29.473 29.762 0.000 0.000 1.381 8 H HN 0.397 nan 8.280 nan 0.000 0.581 9 L N 1.665 122.917 121.223 0.048 0.000 2.482 9 L HA -0.042 4.298 4.340 0.000 0.000 0.273 9 L C 1.358 178.238 176.870 0.016 0.000 1.228 9 L CA -0.078 54.776 54.840 0.024 0.000 0.827 9 L CB 0.291 42.344 42.059 -0.009 0.000 1.099 9 L HN 0.137 nan 8.230 nan 0.000 0.494 10 N N 1.895 120.606 118.700 0.019 0.000 2.400 10 N HA -0.048 4.692 4.740 0.000 0.000 0.267 10 N C 0.526 176.041 175.510 0.008 0.000 1.208 10 N CA -0.001 53.060 53.050 0.019 0.000 0.951 10 N CB 0.793 39.295 38.487 0.026 0.000 1.227 10 N HN 0.420 nan 8.380 nan 0.000 0.488 11 K N 2.802 123.197 120.400 -0.008 0.000 2.288 11 K HA -0.009 4.311 4.320 0.000 0.000 0.201 11 K C 1.705 178.301 176.600 -0.007 0.000 1.048 11 K CA 0.626 56.897 56.287 -0.026 0.000 0.956 11 K CB -0.527 31.936 32.500 -0.062 0.000 0.746 11 K HN 0.653 nan 8.250 nan 0.000 0.461 12 G N 1.189 109.991 108.800 0.003 0.000 2.432 12 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 12 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 12 G C 1.666 176.582 174.900 0.026 0.000 1.135 12 G CA 0.360 45.464 45.100 0.007 0.000 0.767 12 G HN 0.219 nan 8.290 nan 0.000 0.550 13 I N 0.169 120.768 120.570 0.049 0.000 2.202 13 I HA -0.146 4.024 4.170 0.000 0.000 0.242 13 I C 2.755 178.991 176.117 0.197 0.000 1.091 13 I CA 1.291 62.656 61.300 0.108 0.000 1.368 13 I CB -0.175 37.901 38.000 0.125 0.000 1.058 13 I HN 0.127 nan 8.210 nan 0.000 0.410 14 K N 0.533 121.010 120.400 0.128 0.000 2.044 14 K HA -0.310 4.010 4.320 0.000 0.000 0.210 14 K C 2.233 178.908 176.600 0.125 0.000 1.049 14 K CA 1.846 58.206 56.287 0.121 0.000 0.927 14 K CB -0.115 32.397 32.500 0.021 0.000 0.713 14 K HN 0.105 nan 8.250 nan 0.000 0.443 15 Q N 0.868 120.704 119.800 0.060 0.000 2.112 15 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 15 Q C 1.992 178.009 176.000 0.030 0.000 0.987 15 Q CA 1.646 57.468 55.803 0.031 0.000 0.858 15 Q CB -0.517 28.223 28.738 0.002 0.000 0.905 15 Q HN 0.205 nan 8.270 nan 0.000 0.420 16 V N -0.101 119.819 119.914 0.010 0.000 2.282 16 V HA -0.302 3.818 4.120 0.000 0.000 0.249 16 V C 1.909 177.949 176.094 -0.089 0.000 1.057 16 V CA 2.180 64.430 62.300 -0.082 0.000 1.032 16 V CB -0.692 31.017 31.823 -0.190 0.000 0.645 16 V HN 0.408 nan 8.190 nan 0.000 0.447 17 Y N -1.866 118.430 120.300 -0.007 0.000 2.263 17 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 17 Y C 2.468 178.368 175.900 -0.000 0.000 1.130 17 Y CA 1.017 59.116 58.100 -0.003 0.000 1.179 17 Y CB -0.322 38.137 38.460 -0.002 0.000 0.998 17 Y HN 0.145 nan 8.280 nan 0.000 0.532 18 M N -0.452 119.240 119.600 0.154 0.000 2.549 18 M HA -0.081 4.399 4.480 0.000 0.000 0.260 18 M C 1.508 177.839 176.300 0.052 0.000 1.076 18 M CA 1.125 56.478 55.300 0.088 0.000 1.090 18 M CB -1.201 31.434 32.600 0.058 0.000 1.418 18 M HN 0.270 nan 8.290 nan 0.000 0.486 19 S N -0.956 114.764 115.700 0.034 0.000 2.575 19 S HA 0.339 4.809 4.470 0.000 0.000 0.237 19 S C 0.390 174.995 174.600 0.009 0.000 0.975 19 S CA -0.526 57.682 58.200 0.013 0.000 0.960 19 S CB -0.417 62.782 63.200 -0.003 0.000 0.822 19 S HN 0.314 nan 8.310 nan 0.000 0.472 20 L N 2.458 123.696 121.223 0.024 0.000 2.416 20 L HA 0.354 4.694 4.340 0.000 0.000 0.272 20 L C -2.257 174.631 176.870 0.029 0.000 1.161 20 L CA -1.881 52.972 54.840 0.022 0.000 0.845 20 L CB -0.128 41.957 42.059 0.044 0.000 1.119 20 L HN 0.051 nan 8.230 nan 0.000 0.464 21 P HA -0.008 nan 4.420 nan 0.000 0.267 21 P C -0.013 177.304 177.300 0.029 0.000 1.209 21 P CA -0.212 62.902 63.100 0.023 0.000 0.763 21 P CB 0.569 32.279 31.700 0.016 0.000 0.816 22 Q N 2.833 122.653 119.800 0.033 0.000 2.354 22 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 22 Q C 0.802 176.821 176.000 0.032 0.000 0.933 22 Q CA 0.636 56.461 55.803 0.037 0.000 0.901 22 Q CB -0.086 28.679 28.738 0.044 0.000 1.007 22 Q HN 0.529 nan 8.270 nan 0.000 0.495 23 G N 1.083 109.899 108.800 0.026 0.000 2.548 23 G HA2 -0.297 3.663 3.960 0.000 0.000 0.208 23 G HA3 -0.297 3.663 3.960 0.000 0.000 0.208 23 G C -0.237 174.675 174.900 0.021 0.000 1.308 23 G CA -0.009 45.104 45.100 0.022 0.000 0.924 23 G HN 0.299 nan 8.290 nan 0.000 0.540 24 E N 0.489 120.700 120.200 0.017 0.000 2.158 24 E HA 0.030 4.380 4.350 0.000 0.000 0.191 24 E C 1.121 177.731 176.600 0.017 0.000 0.982 24 E CA 0.757 57.166 56.400 0.015 0.000 0.823 24 E CB -0.021 29.686 29.700 0.011 0.000 0.766 24 E HN 0.361 nan 8.360 nan 0.000 0.468 25 K N 1.131 121.542 120.400 0.018 0.000 2.336 25 K HA 0.164 4.484 4.320 0.000 0.000 0.262 25 K C -0.173 176.444 176.600 0.028 0.000 0.992 25 K CA 0.116 56.415 56.287 0.019 0.000 0.927 25 K CB 1.160 33.671 32.500 0.019 0.000 0.956 25 K HN -0.126 nan 8.250 nan 0.000 0.495 26 V N 1.864 121.796 119.914 0.030 0.000 2.841 26 V HA 0.177 4.297 4.120 0.000 0.000 0.310 26 V C -0.520 175.606 176.094 0.054 0.000 1.090 26 V CA -0.954 61.371 62.300 0.042 0.000 0.930 26 V CB 2.076 33.922 31.823 0.038 0.000 1.014 26 V HN 0.622 nan 8.190 nan 0.000 0.425 27 Q N 2.451 122.297 119.800 0.075 0.000 2.257 27 Q HA 0.766 5.106 4.340 0.000 0.000 0.255 27 Q C -0.371 175.708 176.000 0.131 0.000 0.920 27 Q CA -0.456 55.408 55.803 0.101 0.000 0.927 27 Q CB 2.175 30.981 28.738 0.112 0.000 1.229 27 Q HN 0.890 nan 8.270 nan 0.000 0.433 28 A N 3.319 126.240 122.820 0.168 0.000 2.319 28 A HA 0.537 4.857 4.320 0.000 0.000 0.310 28 A C -0.868 176.935 177.584 0.366 0.000 1.152 28 A CA -0.655 51.523 52.037 0.235 0.000 0.783 28 A CB 0.828 19.986 19.000 0.264 0.000 1.184 28 A HN 0.844 nan 8.150 nan 0.000 0.474 29 M N 3.458 123.245 119.600 0.313 0.000 2.063 29 M HA 0.484 4.964 4.480 0.000 0.000 0.348 29 M C -1.699 174.817 176.300 0.359 0.000 1.180 29 M CA -0.348 55.167 55.300 0.358 0.000 1.059 29 M CB 0.182 32.940 32.600 0.264 0.000 1.544 29 M HN 0.635 nan 8.290 nan 0.000 0.447 30 Y N 5.637 126.123 120.300 0.310 0.000 2.336 30 Y HA 0.426 4.976 4.550 0.000 0.000 0.335 30 Y C -0.219 175.856 175.900 0.290 0.000 1.046 30 Y CA -0.212 58.089 58.100 0.336 0.000 1.198 30 Y CB 0.496 39.245 38.460 0.481 0.000 1.182 30 Y HN 0.550 nan 8.280 nan 0.000 0.502 31 I N 4.275 125.017 120.570 0.286 0.000 2.441 31 I HA 0.419 4.589 4.170 0.000 0.000 0.295 31 I C -0.785 175.580 176.117 0.413 0.000 0.994 31 I CA -0.646 60.718 61.300 0.107 0.000 1.144 31 I CB 1.177 39.039 38.000 -0.230 0.000 1.314 31 I HN 0.748 nan 8.210 nan 0.000 0.445 32 W N 5.644 126.934 121.300 -0.017 0.000 3.018 32 W HA 0.776 5.436 4.660 0.000 0.000 0.352 32 W C -2.121 174.347 176.519 -0.085 0.000 1.230 32 W CA -1.042 56.266 57.345 -0.063 0.000 1.162 32 W CB 0.438 29.803 29.460 -0.158 0.000 1.483 32 W HN 0.070 nan 8.180 nan 0.000 0.584 33 I N 2.840 123.445 120.570 0.058 0.000 2.353 33 I HA 0.117 4.287 4.170 0.000 0.000 0.293 33 I C 0.419 176.559 176.117 0.037 0.000 0.992 33 I CA -0.597 60.628 61.300 -0.125 0.000 1.268 33 I CB 0.639 38.457 38.000 -0.304 0.000 1.387 33 I HN 0.374 nan 8.210 nan 0.000 0.478 34 D N 4.139 124.523 120.400 -0.026 0.000 2.370 34 D HA -0.034 4.606 4.640 0.000 0.000 0.235 34 D C 1.330 177.733 176.300 0.172 0.000 1.228 34 D CA 0.498 54.548 54.000 0.083 0.000 0.884 34 D CB 1.103 41.967 40.800 0.106 0.000 1.201 34 D HN 0.764 nan 8.370 nan 0.000 0.456 35 G N -0.214 108.738 108.800 0.252 0.000 2.535 35 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 35 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 35 G C 1.326 176.342 174.900 0.193 0.000 1.122 35 G CA 1.363 46.613 45.100 0.250 0.000 0.769 35 G HN 0.580 nan 8.290 nan 0.000 0.549 36 T N -2.896 111.773 114.554 0.192 0.000 3.067 36 T HA 0.323 4.673 4.350 0.000 0.000 0.261 36 T C 2.089 176.860 174.700 0.118 0.000 1.110 36 T CA 0.956 63.117 62.100 0.101 0.000 1.113 36 T CB 0.011 68.930 68.868 0.086 0.000 0.917 36 T HN 1.172 nan 8.240 nan 0.000 0.499 37 G N 1.253 110.138 108.800 0.141 0.000 2.168 37 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 37 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 37 G C 0.626 175.694 174.900 0.281 0.000 0.977 37 G CA 0.694 45.900 45.100 0.175 0.000 0.659 37 G HN 0.601 nan 8.290 nan 0.000 0.533 38 E N -0.853 119.501 120.200 0.258 0.000 2.399 38 E HA 0.250 4.600 4.350 0.000 0.000 0.206 38 E C 1.565 178.383 176.600 0.362 0.000 0.812 38 E CA 0.199 56.810 56.400 0.350 0.000 1.138 38 E CB 0.573 30.413 29.700 0.234 0.000 1.140 38 E HN 0.430 nan 8.360 nan 0.000 0.536 39 G N 1.445 110.371 108.800 0.210 0.000 2.420 39 G HA2 0.528 4.488 3.960 0.000 0.000 0.284 39 G HA3 0.528 4.488 3.960 0.000 0.000 0.284 39 G C -0.539 174.400 174.900 0.065 0.000 1.177 39 G CA -0.423 44.758 45.100 0.135 0.000 0.841 39 G HN -0.081 nan 8.290 nan 0.000 0.527 40 L N 1.350 122.606 121.223 0.054 0.000 2.331 40 L HA 0.646 4.986 4.340 0.000 0.000 0.275 40 L C 0.274 176.984 176.870 -0.266 0.000 1.022 40 L CA -1.074 53.749 54.840 -0.029 0.000 0.812 40 L CB 1.702 43.930 42.059 0.282 0.000 1.257 40 L HN 0.352 nan 8.230 nan 0.000 0.435 41 R N 1.026 121.113 120.500 -0.688 0.000 2.919 41 R HA 0.825 5.165 4.340 0.000 0.000 0.260 41 R C -1.004 174.679 176.300 -1.028 0.000 1.067 41 R CA -0.595 54.888 56.100 -1.028 0.000 1.003 41 R CB 1.925 31.172 30.300 -1.756 0.000 1.192 41 R HN 0.908 nan 8.270 nan 0.000 0.488 42 C N -1.456 117.399 119.300 -0.742 0.000 3.292 42 C HA 0.762 5.222 4.460 0.000 0.000 0.338 42 C C -1.301 173.688 174.990 -0.001 0.000 1.323 42 C CA -1.017 57.837 59.018 -0.273 0.000 1.232 42 C CB 2.053 29.794 27.740 0.001 0.000 1.517 42 C HN 0.957 nan 8.230 nan 0.000 0.470 43 K N 0.320 120.855 120.400 0.226 0.000 2.571 43 K HA 0.851 5.171 4.320 0.000 0.000 0.289 43 K C -1.376 175.459 176.600 0.392 0.000 1.028 43 K CA -0.321 56.094 56.287 0.213 0.000 0.895 43 K CB 1.718 34.255 32.500 0.062 0.000 1.534 43 K HN 0.713 nan 8.250 nan 0.000 0.421 44 T N 1.119 115.913 114.554 0.400 0.000 2.886 44 T HA 0.467 4.817 4.350 0.000 0.000 0.292 44 T C -1.192 173.736 174.700 0.380 0.000 1.012 44 T CA -0.932 61.407 62.100 0.398 0.000 0.982 44 T CB 1.149 70.166 68.868 0.248 0.000 1.018 44 T HN 0.649 nan 8.240 nan 0.000 0.451 45 R N 0.760 121.371 120.500 0.186 0.000 2.803 45 R HA 0.751 5.091 4.340 0.000 0.000 0.276 45 R C -0.911 175.372 176.300 -0.029 0.000 0.978 45 R CA -0.857 55.193 56.100 -0.083 0.000 0.939 45 R CB 0.740 30.643 30.300 -0.662 0.000 1.179 45 R HN 0.430 nan 8.270 nan 0.000 0.472 46 T N 2.943 117.472 114.554 -0.043 0.000 2.907 46 T HA 0.338 4.688 4.350 0.000 0.000 0.298 46 T C 0.245 174.917 174.700 -0.046 0.000 1.017 46 T CA -0.388 61.701 62.100 -0.019 0.000 1.118 46 T CB 0.549 69.412 68.868 -0.009 0.000 0.948 46 T HN 0.302 nan 8.240 nan 0.000 0.531 47 L N 1.627 122.841 121.223 -0.014 0.000 2.301 47 L HA 0.453 4.793 4.340 0.000 0.000 0.264 47 L C 0.766 177.631 176.870 -0.008 0.000 1.016 47 L CA -0.993 53.836 54.840 -0.018 0.000 0.821 47 L CB 1.602 43.663 42.059 0.003 0.000 1.346 47 L HN 0.558 nan 8.230 nan 0.000 0.429 48 D N -0.087 120.306 120.400 -0.012 0.000 2.323 48 D HA 0.023 4.663 4.640 0.000 0.000 0.209 48 D C 0.283 176.583 176.300 0.000 0.000 0.973 48 D CA 0.708 54.704 54.000 -0.007 0.000 0.874 48 D CB 0.602 41.396 40.800 -0.011 0.000 0.930 48 D HN 0.582 nan 8.370 nan 0.000 0.521 49 S N -1.095 114.607 115.700 0.003 0.000 2.615 49 S HA 0.157 4.627 4.470 0.000 0.000 0.268 49 S C -0.829 173.776 174.600 0.009 0.000 1.146 49 S CA -1.082 57.122 58.200 0.006 0.000 0.818 49 S CB 2.212 65.414 63.200 0.003 0.000 1.111 49 S HN -0.023 nan 8.310 nan 0.000 0.465 50 E N 2.470 122.676 120.200 0.010 0.000 2.328 50 E HA 0.246 4.596 4.350 0.000 0.000 0.265 50 E C -1.966 174.637 176.600 0.004 0.000 1.057 50 E CA -1.501 54.906 56.400 0.011 0.000 0.916 50 E CB 0.214 29.921 29.700 0.010 0.000 0.993 50 E HN 0.390 nan 8.360 nan 0.000 0.446 51 P HA 0.000 nan 4.420 nan 0.000 0.268 51 P C -0.286 177.007 177.300 -0.012 0.000 1.205 51 P CA -0.121 62.977 63.100 -0.003 0.000 0.771 51 P CB 1.131 32.830 31.700 -0.002 0.000 0.858 52 K N 1.077 121.468 120.400 -0.015 0.000 2.379 52 K HA 0.286 4.606 4.320 0.000 0.000 0.194 52 K C 0.617 177.199 176.600 -0.029 0.000 1.031 52 K CA 0.344 56.619 56.287 -0.020 0.000 1.037 52 K CB -0.042 32.448 32.500 -0.016 0.000 0.824 52 K HN 0.771 nan 8.250 nan 0.000 0.516 53 G N -1.927 106.855 108.800 -0.031 0.000 2.547 53 G HA2 0.123 4.083 3.960 0.000 0.000 0.291 53 G HA3 0.123 4.083 3.960 0.000 0.000 0.291 53 G C -0.194 174.682 174.900 -0.039 0.000 1.471 53 G CA -0.281 44.794 45.100 -0.042 0.000 0.798 53 G HN -0.132 nan 8.290 nan 0.000 0.504 54 V N 0.262 120.145 119.914 -0.052 0.000 2.453 54 V HA -0.176 3.944 4.120 0.000 0.000 0.252 54 V C 2.454 178.536 176.094 -0.019 0.000 1.068 54 V CA 3.323 65.596 62.300 -0.045 0.000 1.070 54 V CB -0.471 31.321 31.823 -0.052 0.000 0.664 54 V HN 0.806 nan 8.190 nan 0.000 0.461 55 E N 0.318 120.511 120.200 -0.012 0.000 2.204 55 E HA -0.193 4.157 4.350 0.000 0.000 0.195 55 E C 1.923 178.524 176.600 0.002 0.000 0.990 55 E CA 1.467 57.866 56.400 -0.002 0.000 0.821 55 E CB -0.362 29.336 29.700 -0.003 0.000 0.750 55 E HN 0.758 nan 8.360 nan 0.000 0.477 56 E N 0.284 120.482 120.200 -0.002 0.000 2.502 56 E HA 0.049 4.399 4.350 0.000 0.000 0.194 56 E C -0.193 176.415 176.600 0.013 0.000 1.062 56 E CA -0.033 56.368 56.400 0.002 0.000 0.867 56 E CB 0.043 29.741 29.700 -0.003 0.000 0.888 56 E HN 0.259 nan 8.360 nan 0.000 0.510 57 L N 2.917 124.154 121.223 0.023 0.000 2.289 57 L HA 0.288 4.628 4.340 0.000 0.000 0.285 57 L C -1.955 174.974 176.870 0.098 0.000 1.049 57 L CA -2.282 52.593 54.840 0.059 0.000 0.804 57 L CB 0.493 42.573 42.059 0.036 0.000 1.195 57 L HN -0.139 nan 8.230 nan 0.000 0.428 58 P HA 0.048 nan 4.420 nan 0.000 0.268 58 P C -0.560 176.850 177.300 0.183 0.000 1.208 58 P CA -0.212 62.937 63.100 0.081 0.000 0.777 58 P CB 0.598 32.281 31.700 -0.027 0.000 0.875 59 E N 0.116 120.406 120.200 0.149 0.000 2.391 59 E HA 0.220 4.570 4.350 0.000 0.000 0.255 59 E C -0.603 176.156 176.600 0.264 0.000 1.187 59 E CA 0.123 56.662 56.400 0.233 0.000 0.941 59 E CB 0.504 30.307 29.700 0.171 0.000 1.010 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 W N 0.743 122.083 121.300 0.067 0.000 3.003 60 W HA 0.263 4.923 4.660 0.000 0.000 0.362 60 W C -1.376 175.093 176.519 -0.083 0.000 1.213 60 W CA -0.585 56.710 57.345 -0.083 0.000 1.157 60 W CB 0.982 30.225 29.460 -0.361 0.000 1.493 60 W HN 0.655 nan 8.180 nan 0.000 0.589 61 N N 0.915 119.543 118.700 -0.120 0.000 2.774 61 N HA 0.706 5.446 4.740 0.000 0.000 0.264 61 N C -1.419 173.731 175.510 -0.600 0.000 1.415 61 N CA -0.378 52.366 53.050 -0.510 0.000 0.815 61 N CB 2.882 41.018 38.487 -0.585 0.000 1.514 61 N HN 0.350 nan 8.380 nan 0.000 0.523 62 F N -2.351 117.198 119.950 -0.669 0.000 2.817 62 F HA 0.433 4.960 4.527 0.000 0.000 0.317 62 F C -1.591 174.000 175.800 -0.350 0.000 1.168 62 F CA -1.135 56.548 58.000 -0.528 0.000 0.911 62 F CB 0.849 39.498 39.000 -0.586 0.000 1.337 62 F HN 0.266 nan 8.300 nan 0.000 0.464 63 D N 1.025 121.418 120.400 -0.011 0.000 2.365 63 D HA 0.271 4.911 4.640 0.000 0.000 0.237 63 D C 1.191 177.529 176.300 0.063 0.000 1.190 63 D CA 0.417 54.370 54.000 -0.077 0.000 0.867 63 D CB 1.482 42.264 40.800 -0.031 0.000 1.050 63 D HN 0.879 nan 8.370 nan 0.000 0.491 64 G N 2.422 111.119 108.800 -0.173 0.000 2.470 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 64 G C 1.426 176.361 174.900 0.059 0.000 1.121 64 G CA 0.966 46.073 45.100 0.012 0.000 0.766 64 G HN 0.546 nan 8.290 nan 0.000 0.553 65 S N -0.137 115.561 115.700 -0.003 0.000 2.489 65 S HA 0.063 4.533 4.470 0.000 0.000 0.228 65 S C 2.044 176.619 174.600 -0.042 0.000 0.995 65 S CA 1.201 59.396 58.200 -0.008 0.000 0.934 65 S CB -0.002 63.185 63.200 -0.022 0.000 0.771 65 S HN 0.114 nan 8.310 nan 0.000 0.522 66 S N 1.470 117.147 115.700 -0.039 0.000 2.593 66 S HA 0.112 4.583 4.470 0.000 0.000 0.217 66 S C 1.161 175.614 174.600 -0.244 0.000 0.966 66 S CA 0.687 58.818 58.200 -0.115 0.000 0.914 66 S CB 0.186 63.354 63.200 -0.054 0.000 0.776 66 S HN 0.891 nan 8.310 nan 0.000 0.523 67 T N -1.578 112.873 114.554 -0.171 0.000 3.339 67 T HA 0.383 4.733 4.350 0.000 0.000 0.292 67 T C 0.237 174.845 174.700 -0.153 0.000 1.012 67 T CA -0.597 61.365 62.100 -0.230 0.000 0.937 67 T CB -1.069 67.869 68.868 0.116 0.000 1.164 67 T HN 0.205 nan 8.240 nan 0.000 0.509 68 F N 0.718 120.721 119.950 0.088 0.000 3.091 68 F HA -0.215 4.312 4.527 0.000 0.000 0.288 68 F C 1.018 176.868 175.800 0.084 0.000 0.907 68 F CA 0.275 58.316 58.000 0.069 0.000 1.028 68 F CB -2.378 36.654 39.000 0.052 0.000 1.022 68 F HN 0.394 nan 8.300 nan 0.000 0.665 69 Q N -0.632 119.286 119.800 0.197 0.000 2.113 69 Q HA 0.260 4.600 4.340 0.000 0.000 0.225 69 Q C 0.374 176.435 176.000 0.102 0.000 0.786 69 Q CA 0.522 56.426 55.803 0.167 0.000 0.989 69 Q CB 1.376 30.242 28.738 0.212 0.000 1.174 69 Q HN 0.460 nan 8.270 nan 0.000 0.470 70 S N -0.932 114.815 115.700 0.078 0.000 2.636 70 S HA 0.425 4.895 4.470 0.000 0.000 0.266 70 S C -1.626 172.993 174.600 0.032 0.000 1.147 70 S CA -0.971 57.257 58.200 0.047 0.000 0.815 70 S CB 1.323 64.530 63.200 0.013 0.000 1.119 70 S HN 0.048 nan 8.310 nan 0.000 0.470 71 E N 0.512 120.721 120.200 0.014 0.000 2.227 71 E HA 0.624 4.974 4.350 0.000 0.000 0.268 71 E C 1.453 178.034 176.600 -0.031 0.000 0.990 71 E CA -0.327 56.074 56.400 0.001 0.000 0.856 71 E CB 0.401 30.105 29.700 0.006 0.000 1.159 71 E HN 0.898 nan 8.360 nan 0.000 0.401 72 G N 1.405 110.188 108.800 -0.029 0.000 3.665 72 G HA2 -0.469 3.491 3.960 0.000 0.000 0.251 72 G HA3 -0.469 3.491 3.960 0.000 0.000 0.251 72 G C 1.486 176.341 174.900 -0.075 0.000 0.940 72 G CA 2.318 47.391 45.100 -0.044 0.000 0.741 72 G HN 0.601 nan 8.290 nan 0.000 1.302 73 S N -0.012 115.634 115.700 -0.090 0.000 2.368 73 S HA -0.045 4.425 4.470 0.000 0.000 0.225 73 S C 1.360 175.849 174.600 -0.185 0.000 1.030 73 S CA 1.346 59.475 58.200 -0.118 0.000 0.999 73 S CB -0.077 63.058 63.200 -0.108 0.000 0.844 73 S HN 0.435 nan 8.310 nan 0.000 0.459 74 N N 1.797 120.335 118.700 -0.269 0.000 2.908 74 N HA 0.269 5.009 4.740 0.000 0.000 0.316 74 N C 0.538 175.878 175.510 -0.284 0.000 1.619 74 N CA 0.402 53.185 53.050 -0.446 0.000 1.045 74 N CB 1.007 38.858 38.487 -1.059 0.000 1.357 74 N HN 0.609 nan 8.380 nan 0.000 0.501 75 S N -0.940 114.652 115.700 -0.180 0.000 2.461 75 S HA -0.083 4.387 4.470 0.000 0.000 0.228 75 S C 0.640 175.127 174.600 -0.189 0.000 1.005 75 S CA -0.058 58.060 58.200 -0.137 0.000 0.942 75 S CB -0.163 62.972 63.200 -0.108 0.000 0.776 75 S HN 0.415 nan 8.310 nan 0.000 0.514 76 D N 1.721 121.995 120.400 -0.210 0.000 2.443 76 D HA 0.206 4.846 4.640 0.000 0.000 0.239 76 D C 0.092 176.127 176.300 -0.441 0.000 1.136 76 D CA 0.364 54.153 54.000 -0.351 0.000 0.879 76 D CB 0.505 41.137 40.800 -0.280 0.000 1.195 76 D HN 0.267 nan 8.370 nan 0.000 0.443 77 M N 0.466 119.537 119.600 -0.881 0.000 2.664 77 M HA 0.350 4.831 4.480 0.000 0.000 0.279 77 M C -1.465 174.145 176.300 -1.150 0.000 1.275 77 M CA -0.932 53.856 55.300 -0.853 0.000 0.829 77 M CB 2.297 34.315 32.600 -0.970 0.000 1.727 77 M HN 0.341 nan 8.290 nan 0.000 0.459 78 Y N 0.884 121.003 120.300 -0.301 0.000 2.425 78 Y HA 0.622 5.172 4.550 0.000 0.000 0.344 78 Y C -0.733 175.169 175.900 0.003 0.000 0.969 78 Y CA -0.679 57.356 58.100 -0.108 0.000 1.052 78 Y CB 1.679 40.139 38.460 -0.001 0.000 1.215 78 Y HN 0.435 nan 8.280 nan 0.000 0.451 79 L N 4.218 125.533 121.223 0.153 0.000 2.287 79 L HA 0.623 4.963 4.340 0.000 0.000 0.287 79 L C -0.937 176.109 176.870 0.294 0.000 1.022 79 L CA -0.927 54.018 54.840 0.174 0.000 0.814 79 L CB 1.149 43.289 42.059 0.135 0.000 1.217 79 L HN 0.334 nan 8.230 nan 0.000 0.420 80 V N 4.547 124.624 119.914 0.271 0.000 2.334 80 V HA 0.307 4.427 4.120 0.000 0.000 0.281 80 V C -2.126 174.055 176.094 0.146 0.000 1.016 80 V CA -2.001 60.441 62.300 0.237 0.000 0.832 80 V CB 1.285 33.274 31.823 0.277 0.000 0.999 80 V HN 0.572 nan 8.190 nan 0.000 0.439 81 P HA 0.021 nan 4.420 nan 0.000 0.261 81 P C 0.337 177.649 177.300 0.019 0.000 1.165 81 P CA 0.708 63.819 63.100 0.017 0.000 0.759 81 P CB 0.908 32.608 31.700 0.001 0.000 0.772 82 A N 2.952 125.773 122.820 0.002 0.000 1.917 82 A HA 0.627 4.947 4.320 0.000 0.000 0.200 82 A C 0.548 178.185 177.584 0.089 0.000 1.671 82 A CA 0.947 53.005 52.037 0.036 0.000 1.034 82 A CB 0.006 18.996 19.000 -0.017 0.000 1.057 82 A HN 0.562 nan 8.150 nan 0.000 0.507 83 A N -0.376 122.535 122.820 0.151 0.000 2.475 83 A HA 0.774 5.094 4.320 0.000 0.000 0.301 83 A C -0.804 176.781 177.584 0.001 0.000 1.059 83 A CA -0.283 51.812 52.037 0.096 0.000 0.710 83 A CB 1.092 20.266 19.000 0.291 0.000 1.288 83 A HN 0.451 nan 8.150 nan 0.000 0.408 84 M N 1.631 121.057 119.600 -0.289 0.000 2.465 84 M HA 0.816 5.296 4.480 0.000 0.000 0.316 84 M C -2.060 173.889 176.300 -0.586 0.000 1.121 84 M CA -0.431 54.722 55.300 -0.245 0.000 0.934 84 M CB 1.314 33.816 32.600 -0.163 0.000 1.692 84 M HN 0.672 nan 8.290 nan 0.000 0.444 85 F N 1.083 121.017 119.950 -0.025 0.000 2.643 85 F HA 0.558 5.085 4.527 0.000 0.000 0.314 85 F C -0.363 175.422 175.800 -0.025 0.000 1.096 85 F CA -0.922 57.051 58.000 -0.045 0.000 0.953 85 F CB 1.593 40.548 39.000 -0.074 0.000 1.345 85 F HN 0.447 nan 8.300 nan 0.000 0.468 86 R N 0.714 121.312 120.500 0.164 0.000 2.537 86 R HA 0.131 4.471 4.340 0.000 0.000 0.280 86 R C -0.795 175.614 176.300 0.182 0.000 1.058 86 R CA -0.386 55.780 56.100 0.110 0.000 1.057 86 R CB 0.233 30.500 30.300 -0.055 0.000 0.973 86 R HN 0.412 nan 8.270 nan 0.000 0.438 87 D N 4.245 124.755 120.400 0.184 0.000 2.336 87 D HA 0.059 4.699 4.640 0.000 0.000 0.249 87 D C -1.542 174.768 176.300 0.016 0.000 1.213 87 D CA -2.143 51.934 54.000 0.127 0.000 0.870 87 D CB 1.296 42.198 40.800 0.171 0.000 1.076 87 D HN 0.284 nan 8.370 nan 0.000 0.483 88 P HA 0.018 nan 4.420 nan 0.000 0.245 88 P C 0.991 177.930 177.300 -0.602 0.000 1.206 88 P CA 0.363 63.124 63.100 -0.564 0.000 0.781 88 P CB 0.003 31.306 31.700 -0.662 0.000 0.994 89 F N 0.091 120.022 119.950 -0.033 0.000 2.569 89 F HA 0.230 4.757 4.527 0.000 0.000 0.295 89 F C 2.335 178.118 175.800 -0.029 0.000 1.115 89 F CA 0.329 58.305 58.000 -0.039 0.000 1.450 89 F CB -0.135 38.867 39.000 0.005 0.000 1.107 89 F HN -0.214 nan 8.300 nan 0.000 0.563 90 R N -0.198 120.375 120.500 0.121 0.000 2.446 90 R HA 0.206 4.546 4.340 0.000 0.000 0.254 90 R C -0.247 176.084 176.300 0.051 0.000 0.918 90 R CA -0.177 55.980 56.100 0.095 0.000 1.069 90 R CB 0.459 30.840 30.300 0.135 0.000 1.194 90 R HN -0.039 nan 8.270 nan 0.000 0.534 91 K N 0.848 121.255 120.400 0.011 0.000 1.399 91 K HA -0.138 4.182 4.320 0.000 0.000 0.763 91 K C -1.183 175.528 176.600 0.185 0.000 2.532 91 K CA 0.672 57.006 56.287 0.078 0.000 1.659 91 K CB -0.353 32.162 32.500 0.024 0.000 2.789 91 K HN 0.036 nan 8.250 nan 0.000 0.162 92 D N 1.730 122.283 120.400 0.256 0.000 2.449 92 D HA 0.016 4.656 4.640 0.000 0.000 0.236 92 D C -1.340 175.019 176.300 0.097 0.000 1.149 92 D CA -0.759 53.326 54.000 0.143 0.000 0.878 92 D CB 0.331 41.191 40.800 0.100 0.000 1.198 92 D HN 0.268 nan 8.370 nan 0.000 0.446 93 P HA 0.018 nan 4.420 nan 0.000 0.255 93 P C -0.246 177.095 177.300 0.068 0.000 1.301 93 P CA -0.053 63.082 63.100 0.058 0.000 0.817 93 P CB 0.413 32.138 31.700 0.041 0.000 1.259 94 N N 1.490 120.246 118.700 0.093 0.000 2.424 94 N HA 0.185 4.925 4.740 0.000 0.000 0.257 94 N C 0.266 175.844 175.510 0.113 0.000 1.250 94 N CA 0.097 53.209 53.050 0.103 0.000 0.946 94 N CB 0.914 39.472 38.487 0.118 0.000 1.175 94 N HN -0.002 nan 8.380 nan 0.000 0.477 95 K N 1.084 121.554 120.400 0.117 0.000 2.426 95 K HA 0.482 4.803 4.320 0.000 0.000 0.251 95 K C -0.556 176.126 176.600 0.137 0.000 0.941 95 K CA -0.566 55.787 56.287 0.110 0.000 0.808 95 K CB 1.924 34.462 32.500 0.063 0.000 1.265 95 K HN 0.379 nan 8.250 nan 0.000 0.432 96 L N 1.400 122.713 121.223 0.151 0.000 2.307 96 L HA 0.498 4.838 4.340 0.000 0.000 0.282 96 L C -0.292 176.642 176.870 0.108 0.000 1.051 96 L CA -1.185 53.739 54.840 0.140 0.000 0.804 96 L CB 1.473 43.629 42.059 0.161 0.000 1.197 96 L HN 0.145 nan 8.230 nan 0.000 0.431 97 V N 3.511 123.433 119.914 0.014 0.000 2.340 97 V HA 0.214 4.334 4.120 0.000 0.000 0.277 97 V C -0.339 175.785 176.094 0.050 0.000 1.017 97 V CA -0.483 61.760 62.300 -0.095 0.000 0.820 97 V CB 1.195 32.668 31.823 -0.584 0.000 1.028 97 V HN 0.405 nan 8.190 nan 0.000 0.436 98 F N 4.933 124.900 119.950 0.029 0.000 2.495 98 F HA 0.495 5.022 4.527 0.000 0.000 0.365 98 F C 0.373 176.225 175.800 0.086 0.000 1.090 98 F CA -0.444 57.604 58.000 0.080 0.000 1.235 98 F CB 0.447 39.558 39.000 0.185 0.000 1.119 98 F HN 0.428 nan 8.300 nan 0.000 0.562 99 C N 5.029 124.114 119.300 -0.358 0.000 2.719 99 C HA 0.484 4.944 4.460 0.000 0.000 0.327 99 C C -0.178 174.538 174.990 -0.458 0.000 1.238 99 C CA -0.909 57.949 59.018 -0.267 0.000 1.727 99 C CB 1.783 29.545 27.740 0.036 0.000 2.256 99 C HN 0.755 nan 8.230 nan 0.000 0.489 100 E N 0.478 120.534 120.200 -0.240 0.000 2.242 100 E HA 0.545 4.895 4.350 0.000 0.000 0.275 100 E C -1.197 175.247 176.600 -0.260 0.000 1.002 100 E CA -0.324 55.902 56.400 -0.290 0.000 0.841 100 E CB 1.644 31.203 29.700 -0.235 0.000 1.109 100 E HN 0.424 nan 8.360 nan 0.000 0.394 101 V N 3.420 123.092 119.914 -0.403 0.000 2.435 101 V HA 0.444 4.564 4.120 0.000 0.000 0.290 101 V C -0.649 175.103 176.094 -0.570 0.000 1.030 101 V CA -0.559 61.576 62.300 -0.274 0.000 0.881 101 V CB 0.433 32.224 31.823 -0.052 0.000 0.983 101 V HN 0.506 nan 8.190 nan 0.000 0.445 102 F N 2.026 121.964 119.950 -0.020 0.000 2.576 102 F HA 0.575 5.102 4.527 0.000 0.000 0.313 102 F C 0.546 176.347 175.800 0.003 0.000 1.078 102 F CA -0.977 57.004 58.000 -0.032 0.000 0.921 102 F CB 1.982 40.958 39.000 -0.039 0.000 1.232 102 F HN 0.338 nan 8.300 nan 0.000 0.459 103 K N 0.709 121.217 120.400 0.181 0.000 2.140 103 K HA 0.107 4.427 4.320 0.000 0.000 0.237 103 K C 0.833 177.551 176.600 0.197 0.000 1.045 103 K CA -0.332 56.037 56.287 0.137 0.000 0.896 103 K CB 0.341 32.882 32.500 0.068 0.000 1.122 103 K HN 0.818 nan 8.250 nan 0.000 0.503 104 Y N 0.375 120.754 120.300 0.131 0.000 2.274 104 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 104 Y C 1.188 177.108 175.900 0.033 0.000 1.145 104 Y CA 1.362 59.566 58.100 0.174 0.000 1.203 104 Y CB -0.560 37.960 38.460 0.100 0.000 0.984 104 Y HN 0.580 nan 8.280 nan 0.000 0.533 105 N N 0.812 118.939 118.700 -0.956 0.000 2.362 105 N HA -0.001 4.739 4.740 0.000 0.000 0.204 105 N C 0.063 175.362 175.510 -0.351 0.000 1.166 105 N CA 0.142 52.769 53.050 -0.705 0.000 0.831 105 N CB -0.430 37.555 38.487 -0.836 0.000 1.008 105 N HN 0.452 nan 8.380 nan 0.000 0.472 106 R N -1.928 118.416 120.500 -0.261 0.000 3.946 106 R HA -0.219 4.121 4.340 0.000 0.000 0.329 106 R C -0.657 175.559 176.300 -0.141 0.000 1.209 106 R CA 0.956 56.914 56.100 -0.236 0.000 0.909 106 R CB -1.729 28.364 30.300 -0.345 0.000 1.355 106 R HN 0.423 nan 8.270 nan 0.000 0.539 107 K N 1.319 121.689 120.400 -0.051 0.000 2.144 107 K HA 0.257 4.577 4.320 0.000 0.000 0.270 107 K C -2.109 174.597 176.600 0.177 0.000 1.005 107 K CA -1.902 54.401 56.287 0.027 0.000 0.932 107 K CB 0.750 33.225 32.500 -0.042 0.000 1.021 107 K HN -0.176 nan 8.250 nan 0.000 0.462 108 P HA -0.064 nan 4.420 nan 0.000 0.266 108 P C -0.966 176.259 177.300 -0.125 0.000 1.195 108 P CA -0.048 62.934 63.100 -0.196 0.000 0.768 108 P CB 0.706 32.225 31.700 -0.300 0.000 0.838 109 A N 3.555 126.266 122.820 -0.182 0.000 2.366 109 A HA 0.080 4.400 4.320 0.000 0.000 0.249 109 A C 1.605 179.168 177.584 -0.036 0.000 1.084 109 A CA -0.293 51.704 52.037 -0.066 0.000 0.794 109 A CB -0.053 18.920 19.000 -0.045 0.000 1.034 109 A HN 0.570 nan 8.150 nan 0.000 0.491 110 E N 0.721 120.931 120.200 0.016 0.000 2.171 110 E HA -0.189 4.161 4.350 0.000 0.000 0.197 110 E C 1.653 178.278 176.600 0.042 0.000 0.997 110 E CA 2.045 58.466 56.400 0.034 0.000 0.810 110 E CB -0.824 28.908 29.700 0.053 0.000 0.738 110 E HN 0.870 nan 8.360 nan 0.000 0.467 111 T N -1.350 113.231 114.554 0.045 0.000 3.086 111 T HA 0.037 4.387 4.350 0.000 0.000 0.250 111 T C 0.803 175.527 174.700 0.040 0.000 1.074 111 T CA -0.311 61.828 62.100 0.065 0.000 0.988 111 T CB -0.188 68.731 68.868 0.086 0.000 0.988 111 T HN -0.136 nan 8.240 nan 0.000 0.530 112 N N 2.118 120.800 118.700 -0.030 0.000 2.671 112 N HA 0.147 4.887 4.740 0.000 0.000 0.274 112 N C 0.638 176.124 175.510 -0.039 0.000 1.188 112 N CA -0.441 52.546 53.050 -0.104 0.000 1.065 112 N CB -0.364 37.946 38.487 -0.295 0.000 1.415 112 N HN 0.452 nan 8.380 nan 0.000 0.511 113 L N 1.527 122.780 121.223 0.051 0.000 2.558 113 L HA 0.141 4.481 4.340 0.000 0.000 0.225 113 L C 2.236 179.072 176.870 -0.057 0.000 1.128 113 L CA 0.010 54.903 54.840 0.088 0.000 0.868 113 L CB -0.098 42.099 42.059 0.229 0.000 1.006 113 L HN 0.450 nan 8.230 nan 0.000 0.454 114 R N 0.111 120.415 120.500 -0.327 0.000 2.066 114 R HA -0.219 4.121 4.340 0.000 0.000 0.232 114 R C 2.321 178.421 176.300 -0.333 0.000 1.131 114 R CA 1.631 57.245 56.100 -0.810 0.000 0.955 114 R CB -0.214 29.456 30.300 -1.050 0.000 0.851 114 R HN 0.274 nan 8.270 nan 0.000 0.432 115 H N -0.055 118.865 119.070 -0.249 0.000 2.272 115 H HA -0.168 4.388 4.556 0.000 0.000 0.289 115 H C 1.688 176.988 175.328 -0.046 0.000 1.100 115 H CA 3.108 59.097 56.048 -0.098 0.000 1.209 115 H CB -0.460 29.270 29.762 -0.053 0.000 1.348 115 H HN 0.196 nan 8.280 nan 0.000 0.481 116 T N -0.941 113.596 114.554 -0.029 0.000 2.821 116 T HA -0.189 4.161 4.350 0.000 0.000 0.267 116 T C 2.413 177.084 174.700 -0.048 0.000 1.046 116 T CA 1.118 63.195 62.100 -0.039 0.000 1.139 116 T CB -0.987 67.924 68.868 0.072 0.000 0.871 116 T HN 0.565 nan 8.240 nan 0.000 0.454 117 C N 1.692 120.965 119.300 -0.045 0.000 2.429 117 C HA -0.043 4.417 4.460 0.000 0.000 0.277 117 C C 2.769 177.742 174.990 -0.029 0.000 1.262 117 C CA 1.227 60.239 59.018 -0.009 0.000 1.733 117 C CB -0.873 26.880 27.740 0.020 0.000 2.010 117 C HN 0.555 nan 8.230 nan 0.000 0.483 118 K N 1.007 121.348 120.400 -0.098 0.000 2.015 118 K HA -0.220 4.100 4.320 0.000 0.000 0.216 118 K C 2.215 178.783 176.600 -0.054 0.000 1.052 118 K CA 2.065 58.312 56.287 -0.067 0.000 0.937 118 K CB -0.614 31.824 32.500 -0.104 0.000 0.719 118 K HN 0.537 nan 8.250 nan 0.000 0.446 119 R N -0.124 120.312 120.500 -0.107 0.000 2.122 119 R HA -0.144 4.196 4.340 0.000 0.000 0.236 119 R C 2.283 178.537 176.300 -0.076 0.000 1.129 119 R CA 2.213 58.255 56.100 -0.098 0.000 0.925 119 R CB -0.612 29.615 30.300 -0.122 0.000 0.850 119 R HN 0.265 nan 8.270 nan 0.000 0.431 120 I N 0.527 121.055 120.570 -0.070 0.000 2.315 120 I HA -0.308 3.862 4.170 0.000 0.000 0.251 120 I C 2.223 178.336 176.117 -0.006 0.000 1.125 120 I CA 1.523 62.782 61.300 -0.068 0.000 1.392 120 I CB -0.806 37.186 38.000 -0.014 0.000 1.065 120 I HN 0.323 nan 8.210 nan 0.000 0.424 121 M N -0.155 119.468 119.600 0.037 0.000 2.254 121 M HA -0.120 4.360 4.480 0.000 0.000 0.265 121 M C 1.768 178.104 176.300 0.059 0.000 1.066 121 M CA 1.265 56.621 55.300 0.094 0.000 1.123 121 M CB -1.028 31.658 32.600 0.142 0.000 1.388 121 M HN 0.176 nan 8.290 nan 0.000 0.425 122 D N 0.396 120.808 120.400 0.020 0.000 2.097 122 D HA -0.094 4.546 4.640 0.000 0.000 0.197 122 D C 2.025 178.315 176.300 -0.017 0.000 0.984 122 D CA 1.139 55.142 54.000 0.005 0.000 0.826 122 D CB -0.244 40.550 40.800 -0.009 0.000 0.973 122 D HN 0.331 nan 8.370 nan 0.000 0.460 123 M N 0.342 119.915 119.600 -0.045 0.000 2.337 123 M HA -0.140 4.340 4.480 0.000 0.000 0.261 123 M C 1.535 177.810 176.300 -0.042 0.000 1.067 123 M CA 1.026 56.287 55.300 -0.066 0.000 1.074 123 M CB 0.104 32.618 32.600 -0.143 0.000 1.395 123 M HN 0.003 nan 8.290 nan 0.000 0.431 124 V N -4.177 115.727 119.914 -0.016 0.000 3.159 124 V HA 0.199 4.319 4.120 0.000 0.000 0.333 124 V C 1.557 177.622 176.094 -0.047 0.000 1.424 124 V CA 0.256 62.549 62.300 -0.012 0.000 1.125 124 V CB -0.527 31.320 31.823 0.040 0.000 1.075 124 V HN 0.335 nan 8.190 nan 0.000 0.482 125 S N 2.009 117.677 115.700 -0.054 0.000 2.419 125 S HA -0.248 4.222 4.470 0.000 0.000 0.235 125 S C 1.457 175.847 174.600 -0.349 0.000 1.019 125 S CA 2.119 60.262 58.200 -0.095 0.000 0.982 125 S CB -0.960 62.226 63.200 -0.022 0.000 0.789 125 S HN 0.776 nan 8.310 nan 0.000 0.490 126 N N 2.163 120.678 118.700 -0.308 0.000 2.396 126 N HA -0.050 4.690 4.740 0.000 0.000 0.180 126 N C 1.569 176.777 175.510 -0.504 0.000 1.028 126 N CA 0.995 53.792 53.050 -0.422 0.000 0.893 126 N CB -0.383 37.993 38.487 -0.185 0.000 0.967 126 N HN 0.615 nan 8.380 nan 0.000 0.440 127 Q N 0.078 119.682 119.800 -0.328 0.000 2.403 127 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 127 Q C -0.545 175.339 176.000 -0.193 0.000 0.932 127 Q CA -0.059 55.612 55.803 -0.221 0.000 0.945 127 Q CB -0.036 28.629 28.738 -0.122 0.000 1.045 127 Q HN 0.451 nan 8.270 nan 0.000 0.511 128 H N 0.478 119.504 119.070 -0.074 0.000 2.631 128 H HA -0.088 4.468 4.556 0.000 0.000 0.322 128 H C -2.440 172.793 175.328 -0.158 0.000 1.035 128 H CA 0.237 56.236 56.048 -0.081 0.000 1.070 128 H CB -1.304 28.353 29.762 -0.175 0.000 1.622 128 H HN 0.317 nan 8.280 nan 0.000 0.373 129 P HA 0.072 nan 4.420 nan 0.000 0.281 129 P C -0.092 177.313 177.300 0.175 0.000 1.252 129 P CA -0.033 63.103 63.100 0.060 0.000 0.778 129 P CB 0.612 32.429 31.700 0.196 0.000 0.895 130 W N 3.821 124.968 121.300 -0.255 0.000 2.587 130 W HA 0.475 5.135 4.660 0.000 0.000 0.324 130 W C -0.698 175.618 176.519 -0.338 0.000 1.040 130 W CA -0.327 56.897 57.345 -0.202 0.000 1.222 130 W CB 0.597 29.993 29.460 -0.107 0.000 1.381 130 W HN 0.243 nan 8.180 nan 0.000 0.483 131 F N 1.293 121.408 119.950 0.275 0.000 2.546 131 F HA 0.791 5.318 4.527 0.000 0.000 0.320 131 F C 0.839 176.642 175.800 0.006 0.000 1.076 131 F CA -1.148 56.935 58.000 0.139 0.000 0.928 131 F CB 2.108 41.152 39.000 0.072 0.000 1.189 131 F HN 0.312 nan 8.300 nan 0.000 0.465 132 G N 2.123 111.023 108.800 0.166 0.000 2.617 132 G HA2 0.691 4.651 3.960 0.000 0.000 0.306 132 G HA3 0.691 4.651 3.960 0.000 0.000 0.306 132 G C -1.489 173.417 174.900 0.009 0.000 1.360 132 G CA -0.774 44.340 45.100 0.023 0.000 0.983 132 G HN 0.479 nan 8.290 nan 0.000 0.496 133 M N 1.376 120.954 119.600 -0.037 0.000 2.393 133 M HA 0.346 4.826 4.480 0.000 0.000 0.316 133 M C -0.679 175.553 176.300 -0.114 0.000 1.087 133 M CA -0.526 54.721 55.300 -0.089 0.000 0.937 133 M CB 3.114 35.614 32.600 -0.166 0.000 1.668 133 M HN 0.431 nan 8.290 nan 0.000 0.438 134 E N 2.456 122.586 120.200 -0.118 0.000 1.986 134 E HA 0.163 4.513 4.350 0.000 0.000 0.264 134 E C -0.825 175.600 176.600 -0.292 0.000 1.023 134 E CA -0.434 55.870 56.400 -0.160 0.000 0.834 134 E CB 0.893 30.538 29.700 -0.090 0.000 1.111 134 E HN 0.322 nan 8.360 nan 0.000 0.417 135 Q N 3.286 122.805 119.800 -0.468 0.000 2.323 135 Q HA 0.059 4.399 4.340 0.000 0.000 0.257 135 Q C -0.802 174.946 176.000 -0.421 0.000 1.022 135 Q CA 0.297 55.723 55.803 -0.629 0.000 0.919 135 Q CB 0.418 28.466 28.738 -1.149 0.000 1.220 135 Q HN 0.330 nan 8.270 nan 0.000 0.427 136 E N 3.448 123.528 120.200 -0.199 0.000 2.242 136 E HA 0.481 4.831 4.350 0.000 0.000 0.275 136 E C -1.066 175.643 176.600 0.182 0.000 1.002 136 E CA -0.768 55.599 56.400 -0.055 0.000 0.841 136 E CB 1.143 30.774 29.700 -0.114 0.000 1.109 136 E HN 0.663 nan 8.360 nan 0.000 0.394 137 Y N -2.318 118.009 120.300 0.045 0.000 2.677 137 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 137 Y C -1.182 174.741 175.900 0.039 0.000 1.196 137 Y CA -1.115 57.033 58.100 0.080 0.000 1.059 137 Y CB 1.268 39.791 38.460 0.105 0.000 1.315 137 Y HN 0.213 nan 8.280 nan 0.000 0.455 138 T N 3.201 117.783 114.554 0.047 0.000 2.848 138 T HA 0.521 4.871 4.350 0.000 0.000 0.285 138 T C -0.774 173.939 174.700 0.021 0.000 0.995 138 T CA -0.694 61.381 62.100 -0.041 0.000 0.970 138 T CB 1.271 70.076 68.868 -0.105 0.000 0.976 138 T HN 0.636 nan 8.240 nan 0.000 0.441 139 L N 4.123 125.379 121.223 0.056 0.000 2.290 139 L HA 0.501 4.841 4.340 0.000 0.000 0.284 139 L C 0.042 176.918 176.870 0.010 0.000 1.078 139 L CA -0.396 54.478 54.840 0.056 0.000 0.815 139 L CB 0.465 42.586 42.059 0.104 0.000 1.162 139 L HN 0.371 nan 8.230 nan 0.000 0.435 140 M N 2.116 121.699 119.600 -0.028 0.000 2.535 140 M HA 0.430 4.910 4.480 0.000 0.000 0.314 140 M C 0.316 176.635 176.300 0.032 0.000 1.153 140 M CA -0.416 54.855 55.300 -0.048 0.000 0.924 140 M CB 1.797 34.332 32.600 -0.108 0.000 1.710 140 M HN 0.557 nan 8.290 nan 0.000 0.451 141 G N 0.613 109.462 108.800 0.081 0.000 2.616 141 G HA2 0.344 4.304 3.960 0.000 0.000 0.268 141 G HA3 0.344 4.304 3.960 0.000 0.000 0.268 141 G C 0.848 175.766 174.900 0.030 0.000 1.213 141 G CA -0.106 45.064 45.100 0.116 0.000 0.926 141 G HN 0.828 nan 8.290 nan 0.000 0.523 142 T N -2.088 112.483 114.554 0.027 0.000 3.072 142 T HA -0.106 4.244 4.350 0.000 0.000 0.266 142 T C 1.433 176.128 174.700 -0.008 0.000 1.127 142 T CA 1.457 63.554 62.100 -0.005 0.000 1.107 142 T CB -0.129 68.735 68.868 -0.006 0.000 0.910 142 T HN 0.536 nan 8.240 nan 0.000 0.513 143 D N 1.108 121.510 120.400 0.003 0.000 2.363 143 D HA 0.190 4.830 4.640 0.000 0.000 0.220 143 D C 1.734 178.025 176.300 -0.015 0.000 0.994 143 D CA 0.626 54.621 54.000 -0.009 0.000 0.890 143 D CB -0.893 39.900 40.800 -0.013 0.000 0.906 143 D HN 0.568 nan 8.370 nan 0.000 0.530 144 G N -0.435 108.351 108.800 -0.023 0.000 2.176 144 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 144 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 144 G C -0.001 174.857 174.900 -0.070 0.000 0.979 144 G CA 0.274 45.343 45.100 -0.051 0.000 0.641 144 G HN 0.693 nan 8.290 nan 0.000 0.530 145 H N 1.935 120.900 119.070 -0.175 0.000 2.525 145 H HA 0.543 5.099 4.556 0.000 0.000 0.339 145 H C -2.200 172.926 175.328 -0.337 0.000 1.109 145 H CA -1.486 54.401 56.048 -0.270 0.000 1.352 145 H CB 1.197 30.839 29.762 -0.201 0.000 1.461 145 H HN 0.088 nan 8.280 nan 0.000 0.533 146 P HA -0.089 nan 4.420 nan 0.000 0.264 146 P C -0.643 176.396 177.300 -0.435 0.000 1.183 146 P CA 0.206 62.766 63.100 -0.900 0.000 0.763 146 P CB 0.006 30.454 31.700 -2.087 0.000 0.807 147 F N 3.307 123.121 119.950 -0.226 0.000 2.602 147 F HA 0.267 4.794 4.527 0.000 0.000 0.385 147 F C 1.553 177.414 175.800 0.102 0.000 1.063 147 F CA 1.807 59.785 58.000 -0.037 0.000 1.233 147 F CB -0.389 38.610 39.000 -0.002 0.000 1.067 147 F HN 0.683 nan 8.300 nan 0.000 0.564 148 G N 3.594 111.868 108.800 -0.876 0.000 2.179 148 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 148 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 148 G C -0.065 174.605 174.900 -0.385 0.000 0.977 148 G CA -0.075 44.513 45.100 -0.854 0.000 0.641 148 G HN 0.651 nan 8.290 nan 0.000 0.533 149 W N 1.359 122.473 121.300 -0.311 0.000 2.184 149 W HA 0.568 5.228 4.660 0.000 0.000 0.338 149 W C -1.632 174.817 176.519 -0.117 0.000 1.257 149 W CA -1.991 55.251 57.345 -0.171 0.000 1.243 149 W CB -0.244 29.031 29.460 -0.307 0.000 1.122 149 W HN 0.001 nan 8.180 nan 0.000 0.585 150 P HA -0.002 nan 4.420 nan 0.000 0.269 150 P C -0.213 177.131 177.300 0.073 0.000 1.209 150 P CA -0.199 62.925 63.100 0.039 0.000 0.776 150 P CB 0.630 32.340 31.700 0.016 0.000 0.876 151 S N 2.941 118.624 115.700 -0.028 0.000 2.555 151 S HA -0.026 4.444 4.470 0.000 0.000 0.293 151 S C 0.560 175.038 174.600 -0.203 0.000 1.248 151 S CA 0.234 58.358 58.200 -0.126 0.000 1.096 151 S CB -1.327 61.816 63.200 -0.095 0.000 0.881 151 S HN 0.485 nan 8.310 nan 0.000 0.498 152 N N 1.983 120.406 118.700 -0.462 0.000 2.725 152 N HA -0.155 4.585 4.740 0.000 0.000 0.249 152 N C -0.139 175.233 175.510 -0.229 0.000 1.103 152 N CA 1.392 54.205 53.050 -0.395 0.000 0.707 152 N CB -1.319 37.051 38.487 -0.196 0.000 1.043 152 N HN 0.771 nan 8.380 nan 0.000 0.553 153 G N -1.997 106.700 108.800 -0.173 0.000 2.827 153 G HA2 0.735 4.695 3.960 0.000 0.000 0.296 153 G HA3 0.735 4.695 3.960 0.000 0.000 0.296 153 G C -1.506 173.219 174.900 -0.291 0.000 1.362 153 G CA -0.787 44.246 45.100 -0.112 0.000 0.809 153 G HN 0.012 nan 8.290 nan 0.000 0.522 154 F N 1.094 121.093 119.950 0.081 0.000 2.551 154 F HA 0.564 5.091 4.527 0.000 0.000 0.316 154 F C -1.725 173.948 175.800 -0.212 0.000 1.089 154 F CA -1.586 56.333 58.000 -0.136 0.000 0.915 154 F CB 2.436 41.474 39.000 0.063 0.000 1.186 154 F HN 0.222 nan 8.300 nan 0.000 0.456 155 P HA 0.206 nan 4.420 nan 0.000 0.275 155 P C 0.076 177.438 177.300 0.104 0.000 1.270 155 P CA -0.302 62.694 63.100 -0.174 0.000 0.791 155 P CB 0.438 31.856 31.700 -0.469 0.000 1.089 156 G N 0.108 109.019 108.800 0.185 0.000 2.699 156 G HA2 0.309 4.269 3.960 0.000 0.000 0.246 156 G HA3 0.309 4.269 3.960 0.000 0.000 0.246 156 G C -2.349 172.716 174.900 0.275 0.000 1.219 156 G CA -0.679 44.536 45.100 0.193 0.000 0.866 156 G HN 0.367 nan 8.290 nan 0.000 0.572 157 P HA 0.112 nan 4.420 nan 0.000 0.272 157 P C 0.007 177.346 177.300 0.064 0.000 1.240 157 P CA -0.271 62.812 63.100 -0.029 0.000 0.791 157 P CB 0.455 32.084 31.700 -0.118 0.000 0.978 158 Q N 0.057 119.838 119.800 -0.033 0.000 2.479 158 Q HA 0.323 4.663 4.340 0.000 0.000 0.267 158 Q C 1.061 177.042 176.000 -0.032 0.000 1.071 158 Q CA 1.067 56.935 55.803 0.110 0.000 0.935 158 Q CB -0.065 28.697 28.738 0.041 0.000 1.295 158 Q HN 0.829 nan 8.270 nan 0.000 0.476 159 G N 1.119 109.885 108.800 -0.057 0.000 4.025 159 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 159 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 159 G C -1.721 173.065 174.900 -0.190 0.000 1.546 159 G CA -0.154 44.872 45.100 -0.122 0.000 1.007 159 G HN 0.594 nan 8.290 nan 0.000 0.388 160 P HA 0.293 nan 4.420 nan 0.000 0.245 160 P C 0.810 177.858 177.300 -0.420 0.000 1.206 160 P CA 0.585 63.417 63.100 -0.446 0.000 0.781 160 P CB -0.144 31.208 31.700 -0.580 0.000 0.994 161 Y N -2.422 117.852 120.300 -0.042 0.000 2.389 161 Y HA 0.086 4.636 4.550 0.000 0.000 0.292 161 Y C 1.164 176.990 175.900 -0.123 0.000 1.117 161 Y CA -0.661 57.367 58.100 -0.120 0.000 1.195 161 Y CB -0.984 37.369 38.460 -0.179 0.000 1.076 161 Y HN -0.211 nan 8.280 nan 0.000 0.548 162 Y N 1.719 121.999 120.300 -0.033 0.000 2.887 162 Y HA -0.114 4.436 4.550 0.000 0.000 0.350 162 Y C 0.765 176.615 175.900 -0.083 0.000 1.294 162 Y CA -0.396 57.657 58.100 -0.077 0.000 1.622 162 Y CB -0.264 38.170 38.460 -0.044 0.000 1.201 162 Y HN 0.397 nan 8.280 nan 0.000 0.546 163 C N 4.218 123.185 119.300 -0.555 0.000 4.114 163 C HA -0.199 4.261 4.460 0.000 0.000 0.300 163 C C 1.259 176.134 174.990 -0.193 0.000 1.423 163 C CA 0.503 59.269 59.018 -0.422 0.000 2.034 163 C CB -2.502 24.924 27.740 -0.524 0.000 1.299 163 C HN 1.243 nan 8.230 nan 0.000 0.727 164 G N -0.783 107.926 108.800 -0.151 0.000 2.537 164 G HA2 0.529 4.489 3.960 0.000 0.000 0.273 164 G HA3 0.529 4.489 3.960 0.000 0.000 0.273 164 G C -0.636 174.265 174.900 0.001 0.000 1.189 164 G CA 0.241 45.306 45.100 -0.060 0.000 0.881 164 G HN 0.869 nan 8.290 nan 0.000 0.535 165 V N -0.085 119.846 119.914 0.030 0.000 2.962 165 V HA 0.926 5.046 4.120 0.000 0.000 0.313 165 V C 0.329 176.469 176.094 0.077 0.000 1.099 165 V CA 0.948 63.289 62.300 0.069 0.000 0.971 165 V CB 1.536 33.391 31.823 0.054 0.000 1.028 165 V HN 2.281 nan 8.190 nan 0.000 0.430 166 G N 3.402 112.264 108.800 0.103 0.000 2.650 166 G HA2 0.339 4.299 3.960 0.000 0.000 0.686 166 G HA3 0.339 4.299 3.960 0.000 0.000 0.686 166 G C 0.511 175.501 174.900 0.150 0.000 1.205 166 G CA -0.110 45.053 45.100 0.104 0.000 0.781 166 G HN 1.937 nan 8.290 nan 0.000 0.648 167 A N 0.304 123.206 122.820 0.137 0.000 1.972 167 A HA 0.039 4.359 4.320 0.000 0.000 0.219 167 A C 2.041 179.761 177.584 0.226 0.000 1.169 167 A CA 2.495 54.629 52.037 0.161 0.000 0.635 167 A CB -0.382 18.680 19.000 0.104 0.000 0.810 167 A HN 1.445 nan 8.150 nan 0.000 0.446 168 D N -1.462 119.060 120.400 0.204 0.000 2.349 168 D HA 0.033 4.673 4.640 0.000 0.000 0.224 168 D C 1.249 177.765 176.300 0.360 0.000 1.029 168 D CA 0.835 54.997 54.000 0.270 0.000 0.879 168 D CB 0.094 40.990 40.800 0.160 0.000 0.906 168 D HN 0.358 nan 8.370 nan 0.000 0.528 169 K N -0.108 120.468 120.400 0.293 0.000 2.380 169 K HA 0.410 4.730 4.320 0.000 0.000 0.200 169 K C 0.250 176.937 176.600 0.145 0.000 1.201 169 K CA 0.726 57.146 56.287 0.222 0.000 0.916 169 K CB 0.977 33.535 32.500 0.096 0.000 1.187 169 K HN 0.082 nan 8.250 nan 0.000 0.498 170 A N 1.209 124.162 122.820 0.221 0.000 2.293 170 A HA 0.457 4.777 4.320 0.000 0.000 0.312 170 A C -1.309 176.602 177.584 0.544 0.000 1.309 170 A CA -0.505 51.677 52.037 0.241 0.000 0.839 170 A CB -0.110 19.079 19.000 0.316 0.000 1.155 170 A HN 0.237 nan 8.150 nan 0.000 0.501 171 Y N 1.275 121.794 120.300 0.365 0.000 2.365 171 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 171 Y C 1.479 177.719 175.900 0.567 0.000 1.016 171 Y CA 0.188 58.537 58.100 0.415 0.000 1.196 171 Y CB 1.269 39.930 38.460 0.334 0.000 1.167 171 Y HN 1.066 nan 8.280 nan 0.000 0.509 172 G N 2.865 111.992 108.800 0.545 0.000 2.137 172 G HA2 -0.326 3.634 3.960 0.000 0.000 0.237 172 G HA3 -0.326 3.634 3.960 0.000 0.000 0.237 172 G C 1.103 175.838 174.900 -0.274 0.000 1.002 172 G CA 0.343 45.505 45.100 0.102 0.000 0.702 172 G HN 0.797 nan 8.290 nan 0.000 0.515 173 R N 0.246 120.649 120.500 -0.162 0.000 2.139 173 R HA -0.138 4.202 4.340 0.000 0.000 0.243 173 R C 1.957 178.002 176.300 -0.425 0.000 1.145 173 R CA 1.959 57.791 56.100 -0.445 0.000 0.976 173 R CB -0.337 29.927 30.300 -0.061 0.000 0.866 173 R HN 0.523 nan 8.270 nan 0.000 0.449 174 D N 0.436 120.614 120.400 -0.370 0.000 2.133 174 D HA -0.197 4.443 4.640 0.000 0.000 0.195 174 D C 1.874 177.858 176.300 -0.528 0.000 0.997 174 D CA 1.363 55.117 54.000 -0.409 0.000 0.840 174 D CB -0.148 40.320 40.800 -0.555 0.000 0.947 174 D HN 0.259 nan 8.370 nan 0.000 0.452 175 I N 0.864 120.996 120.570 -0.731 0.000 2.127 175 I HA -0.248 3.922 4.170 0.000 0.000 0.241 175 I C 2.618 178.580 176.117 -0.259 0.000 1.075 175 I CA 0.751 61.749 61.300 -0.504 0.000 1.334 175 I CB -0.569 37.144 38.000 -0.479 0.000 1.040 175 I HN -0.130 nan 8.210 nan 0.000 0.405 176 V N 0.437 120.109 119.914 -0.403 0.000 2.252 176 V HA -0.296 3.824 4.120 0.000 0.000 0.249 176 V C 2.526 178.611 176.094 -0.014 0.000 1.056 176 V CA 1.957 64.109 62.300 -0.246 0.000 1.022 176 V CB -0.821 30.660 31.823 -0.571 0.000 0.641 176 V HN 0.418 nan 8.190 nan 0.000 0.445 177 E N 0.385 120.539 120.200 -0.077 0.000 2.070 177 E HA -0.246 4.104 4.350 0.000 0.000 0.197 177 E C 2.344 178.974 176.600 0.051 0.000 1.004 177 E CA 1.755 58.157 56.400 0.003 0.000 0.805 177 E CB -0.547 29.129 29.700 -0.040 0.000 0.744 177 E HN 0.608 nan 8.360 nan 0.000 0.451 178 A N 1.141 123.996 122.820 0.058 0.000 1.897 178 A HA -0.193 4.127 4.320 0.000 0.000 0.215 178 A C 2.129 179.765 177.584 0.087 0.000 1.181 178 A CA 1.581 53.680 52.037 0.103 0.000 0.620 178 A CB -0.812 18.330 19.000 0.236 0.000 0.821 178 A HN 0.379 nan 8.150 nan 0.000 0.443 179 H N -2.197 116.863 119.070 -0.016 0.000 2.319 179 H HA -0.222 4.334 4.556 0.000 0.000 0.299 179 H C 1.978 177.252 175.328 -0.091 0.000 1.092 179 H CA 2.225 58.215 56.048 -0.098 0.000 1.302 179 H CB -0.336 29.314 29.762 -0.187 0.000 1.373 179 H HN 0.634 nan 8.280 nan 0.000 0.497 180 Y N 1.174 121.376 120.300 -0.163 0.000 2.081 180 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 180 Y C 2.831 178.613 175.900 -0.198 0.000 1.163 180 Y CA 1.419 59.403 58.100 -0.194 0.000 1.135 180 Y CB 0.089 38.516 38.460 -0.055 0.000 0.970 180 Y HN 0.141 nan 8.280 nan 0.000 0.498 181 R N 0.059 120.622 120.500 0.105 0.000 2.075 181 R HA -0.126 4.214 4.340 0.000 0.000 0.232 181 R C 2.413 178.687 176.300 -0.044 0.000 1.126 181 R CA 1.081 57.197 56.100 0.027 0.000 0.963 181 R CB -1.338 28.954 30.300 -0.013 0.000 0.858 181 R HN 0.457 nan 8.270 nan 0.000 0.435 182 A N 0.844 123.582 122.820 -0.136 0.000 1.908 182 A HA -0.212 4.108 4.320 0.000 0.000 0.218 182 A C 2.669 180.111 177.584 -0.236 0.000 1.181 182 A CA 1.790 53.683 52.037 -0.240 0.000 0.627 182 A CB -0.988 17.833 19.000 -0.299 0.000 0.818 182 A HN 0.395 nan 8.150 nan 0.000 0.445 183 C N -0.873 118.225 119.300 -0.337 0.000 2.442 183 C HA -0.086 4.374 4.460 0.000 0.000 0.279 183 C C 2.627 177.528 174.990 -0.148 0.000 1.237 183 C CA 1.028 59.835 59.018 -0.352 0.000 1.722 183 C CB -1.586 25.821 27.740 -0.556 0.000 2.056 183 C HN 0.652 nan 8.230 nan 0.000 0.469 184 L N -0.442 120.753 121.223 -0.047 0.000 2.010 184 L HA -0.289 4.052 4.340 0.000 0.000 0.219 184 L C 2.508 179.406 176.870 0.045 0.000 1.077 184 L CA 2.401 57.261 54.840 0.034 0.000 0.773 184 L CB -1.001 41.112 42.059 0.091 0.000 0.892 184 L HN 0.455 nan 8.230 nan 0.000 0.436 185 Y N 0.338 120.592 120.300 -0.077 0.000 2.224 185 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 185 Y C 2.452 178.317 175.900 -0.059 0.000 1.146 185 Y CA 1.468 59.527 58.100 -0.070 0.000 1.182 185 Y CB -0.160 38.240 38.460 -0.100 0.000 0.983 185 Y HN 0.147 nan 8.280 nan 0.000 0.524 186 A N -0.292 122.581 122.820 0.088 0.000 2.015 186 A HA 0.146 4.466 4.320 0.000 0.000 0.219 186 A C 1.865 179.522 177.584 0.122 0.000 1.163 186 A CA 1.286 53.358 52.037 0.057 0.000 0.646 186 A CB -1.301 17.642 19.000 -0.094 0.000 0.806 186 A HN 1.019 nan 8.150 nan 0.000 0.448 187 G N -1.406 107.433 108.800 0.066 0.000 2.164 187 G HA2 -0.139 3.821 3.960 0.000 0.000 0.212 187 G HA3 -0.139 3.821 3.960 0.000 0.000 0.212 187 G C -0.115 174.910 174.900 0.209 0.000 1.031 187 G CA 0.016 45.202 45.100 0.142 0.000 0.730 187 G HN 0.286 nan 8.290 nan 0.000 0.501 188 I N 0.060 120.625 120.570 -0.009 0.000 2.472 188 I HA 0.261 4.431 4.170 0.000 0.000 0.290 188 I C 1.017 177.202 176.117 0.113 0.000 1.016 188 I CA -0.464 60.778 61.300 -0.097 0.000 1.348 188 I CB 1.557 39.336 38.000 -0.369 0.000 1.417 188 I HN 0.127 nan 8.210 nan 0.000 0.521 189 K N 6.464 127.083 120.400 0.365 0.000 2.480 189 K HA 0.251 4.571 4.320 0.000 0.000 0.241 189 K C -0.056 176.558 176.600 0.023 0.000 1.261 189 K CA -0.135 56.227 56.287 0.125 0.000 1.193 189 K CB -0.306 32.180 32.500 -0.023 0.000 1.598 189 K HN 0.477 nan 8.250 nan 0.000 0.278 190 I N 1.781 122.326 120.570 -0.041 0.000 2.379 190 I HA 0.090 4.260 4.170 0.000 0.000 0.290 190 I C 0.822 176.893 176.117 -0.077 0.000 1.063 190 I CA 0.016 61.237 61.300 -0.132 0.000 1.351 190 I CB 1.123 38.899 38.000 -0.374 0.000 1.410 190 I HN 0.540 nan 8.210 nan 0.000 0.505 191 A N 5.627 128.425 122.820 -0.036 0.000 2.021 191 A HA 0.529 4.849 4.320 0.000 0.000 0.216 191 A C 1.025 178.655 177.584 0.076 0.000 1.163 191 A CA 0.968 53.016 52.037 0.019 0.000 0.676 191 A CB -0.311 18.695 19.000 0.009 0.000 0.818 191 A HN 0.950 nan 8.150 nan 0.000 0.453 192 G N -2.681 106.137 108.800 0.031 0.000 2.344 192 G HA2 0.516 4.476 3.960 0.000 0.000 0.282 192 G HA3 0.516 4.476 3.960 0.000 0.000 0.282 192 G C -0.785 174.185 174.900 0.116 0.000 1.281 192 G CA 0.227 45.420 45.100 0.155 0.000 0.877 192 G HN 1.107 nan 8.290 nan 0.000 0.494 193 T N -1.258 113.440 114.554 0.240 0.000 2.770 193 T HA 0.673 5.023 4.350 0.000 0.000 0.323 193 T C -1.435 173.413 174.700 0.247 0.000 1.683 193 T CA -0.508 61.757 62.100 0.275 0.000 1.024 193 T CB 1.786 70.884 68.868 0.385 0.000 1.557 193 T HN 2.010 nan 8.240 nan 0.000 0.494 194 N N -0.617 118.230 118.700 0.245 0.000 2.745 194 N HA 0.495 5.235 4.740 0.000 0.000 0.256 194 N C -1.140 174.405 175.510 0.058 0.000 1.268 194 N CA -0.921 52.200 53.050 0.118 0.000 0.887 194 N CB 1.768 40.215 38.487 -0.067 0.000 1.575 194 N HN 1.110 nan 8.380 nan 0.000 0.496 195 A N 0.972 123.636 122.820 -0.260 0.000 2.492 195 A HA 0.244 4.564 4.320 0.000 0.000 0.254 195 A C 0.543 177.816 177.584 -0.519 0.000 1.091 195 A CA -0.023 51.469 52.037 -0.908 0.000 0.768 195 A CB 0.077 18.417 19.000 -1.099 0.000 1.028 195 A HN 0.616 nan 8.150 nan 0.000 0.498 196 E N 1.342 121.268 120.200 -0.456 0.000 2.602 196 E HA 0.207 4.557 4.350 0.000 0.000 0.255 196 E C 1.473 178.066 176.600 -0.011 0.000 1.268 196 E CA -0.422 55.901 56.400 -0.129 0.000 1.007 196 E CB 0.769 30.398 29.700 -0.118 0.000 1.208 196 E HN 0.329 nan 8.360 nan 0.000 0.584 197 V N 0.491 120.477 119.914 0.119 0.000 2.427 197 V HA -0.126 3.994 4.120 0.000 0.000 0.248 197 V C 1.538 177.745 176.094 0.187 0.000 1.051 197 V CA 1.203 63.602 62.300 0.166 0.000 1.048 197 V CB -0.215 31.669 31.823 0.102 0.000 0.666 197 V HN 0.523 nan 8.190 nan 0.000 0.456 198 M N 2.747 122.423 119.600 0.128 0.000 2.185 198 M HA 0.317 4.797 4.480 0.000 0.000 0.357 198 M C -2.463 173.793 176.300 -0.073 0.000 1.260 198 M CA -1.834 53.569 55.300 0.173 0.000 1.124 198 M CB 1.543 34.286 32.600 0.238 0.000 1.600 198 M HN -0.037 nan 8.290 nan 0.000 0.467 199 P HA 0.107 nan 4.420 nan 0.000 0.268 199 P C -0.246 176.972 177.300 -0.136 0.000 1.205 199 P CA 0.774 63.459 63.100 -0.692 0.000 0.771 199 P CB 0.846 31.623 31.700 -1.537 0.000 0.858 200 A N 1.011 123.743 122.820 -0.147 0.000 3.383 200 A HA -0.236 4.084 4.320 0.000 0.000 0.264 200 A C 0.485 178.111 177.584 0.070 0.000 1.154 200 A CA 1.183 53.341 52.037 0.202 0.000 1.179 200 A CB -2.606 16.582 19.000 0.313 0.000 1.133 200 A HN 0.665 nan 8.150 nan 0.000 0.933 201 Q N -1.190 118.484 119.800 -0.210 0.000 2.282 201 Q HA 0.566 4.906 4.340 0.000 0.000 0.260 201 Q C -0.970 174.686 176.000 -0.573 0.000 0.964 201 Q CA -0.683 54.958 55.803 -0.269 0.000 0.880 201 Q CB 0.883 29.516 28.738 -0.175 0.000 1.286 201 Q HN 0.518 nan 8.270 nan 0.000 0.445 202 W N 1.356 122.310 121.300 -0.577 0.000 2.975 202 W HA 0.470 5.130 4.660 0.000 0.000 0.342 202 W C -0.683 175.537 176.519 -0.498 0.000 1.168 202 W CA -0.592 56.432 57.345 -0.535 0.000 1.141 202 W CB 1.663 30.799 29.460 -0.539 0.000 1.445 202 W HN 0.559 nan 8.180 nan 0.000 0.560 203 E N 1.158 121.417 120.200 0.097 0.000 2.288 203 E HA 0.604 4.954 4.350 0.000 0.000 0.268 203 E C -1.574 175.205 176.600 0.298 0.000 0.885 203 E CA -0.849 55.604 56.400 0.089 0.000 0.767 203 E CB 1.727 31.432 29.700 0.008 0.000 1.220 203 E HN 0.267 nan 8.360 nan 0.000 0.427 204 F N 0.396 120.474 119.950 0.213 0.000 2.563 204 F HA 0.576 5.104 4.527 0.000 0.000 0.316 204 F C -0.959 174.842 175.800 0.002 0.000 1.076 204 F CA -1.072 56.977 58.000 0.081 0.000 0.921 204 F CB 1.172 40.206 39.000 0.058 0.000 1.209 204 F HN 0.189 nan 8.300 nan 0.000 0.462 205 Q N 3.146 123.049 119.800 0.173 0.000 2.290 205 Q HA 0.556 4.896 4.340 0.000 0.000 0.259 205 Q C -0.969 175.098 176.000 0.112 0.000 0.941 205 Q CA -0.420 55.426 55.803 0.073 0.000 0.912 205 Q CB 1.972 30.734 28.738 0.041 0.000 1.244 205 Q HN 0.531 nan 8.270 nan 0.000 0.441 206 I N 2.305 122.920 120.570 0.076 0.000 2.362 206 I HA 0.831 5.001 4.170 0.000 0.000 0.289 206 I C 0.538 176.650 176.117 -0.008 0.000 0.994 206 I CA -0.027 61.306 61.300 0.055 0.000 1.158 206 I CB 0.611 38.661 38.000 0.084 0.000 1.315 206 I HN 0.719 nan 8.210 nan 0.000 0.451 207 G N 7.957 116.734 108.800 -0.039 0.000 2.369 207 G HA2 0.213 4.173 3.960 0.000 0.000 0.307 207 G HA3 0.213 4.173 3.960 0.000 0.000 0.307 207 G C -3.441 171.384 174.900 -0.126 0.000 1.327 207 G CA -0.815 44.232 45.100 -0.090 0.000 0.963 207 G HN 0.318 nan 8.290 nan 0.000 0.590 208 P HA 0.613 nan 4.420 nan 0.000 0.279 208 P C -0.604 176.490 177.300 -0.344 0.000 1.239 208 P CA -0.445 62.504 63.100 -0.252 0.000 0.789 208 P CB 1.339 32.825 31.700 -0.357 0.000 0.933 209 C N 1.661 120.835 119.300 -0.209 0.000 2.498 209 C HA 0.387 4.847 4.460 0.000 0.000 0.316 209 C C 0.240 175.226 174.990 -0.006 0.000 1.209 209 C CA -0.407 58.507 59.018 -0.173 0.000 1.518 209 C CB 0.946 28.630 27.740 -0.094 0.000 2.147 209 C HN 0.604 nan 8.230 nan 0.000 0.483 210 E N 1.607 121.798 120.200 -0.015 0.000 2.194 210 E HA 0.466 4.816 4.350 0.000 0.000 0.284 210 E C 1.061 177.845 176.600 0.307 0.000 1.035 210 E CA 0.984 57.521 56.400 0.228 0.000 0.836 210 E CB 0.556 30.403 29.700 0.246 0.000 1.070 210 E HN 0.970 nan 8.360 nan 0.000 0.401 211 G N 4.532 113.598 108.800 0.444 0.000 2.629 211 G HA2 -0.407 3.553 3.960 0.000 0.000 0.313 211 G HA3 -0.407 3.553 3.960 0.000 0.000 0.313 211 G C 0.842 175.972 174.900 0.384 0.000 1.217 211 G CA 0.381 45.748 45.100 0.445 0.000 0.994 211 G HN 0.648 nan 8.290 nan 0.000 0.549 212 I N 1.972 122.719 120.570 0.294 0.000 2.454 212 I HA 0.015 4.185 4.170 0.000 0.000 0.254 212 I C 2.199 178.546 176.117 0.383 0.000 1.156 212 I CA 2.239 63.727 61.300 0.314 0.000 1.433 212 I CB -0.533 37.599 38.000 0.220 0.000 1.082 212 I HN 0.435 nan 8.210 nan 0.000 0.432 213 D N -0.235 120.344 120.400 0.298 0.000 2.158 213 D HA -0.279 4.361 4.640 0.000 0.000 0.197 213 D C 2.067 178.519 176.300 0.254 0.000 0.995 213 D CA 1.402 55.567 54.000 0.276 0.000 0.846 213 D CB -0.283 40.576 40.800 0.098 0.000 0.941 213 D HN 0.304 nan 8.370 nan 0.000 0.456 214 M N 0.685 120.399 119.600 0.190 0.000 2.115 214 M HA -0.098 4.382 4.480 0.000 0.000 0.258 214 M C 2.117 178.426 176.300 0.015 0.000 1.071 214 M CA 2.341 57.690 55.300 0.082 0.000 1.100 214 M CB -1.035 31.582 32.600 0.027 0.000 1.292 214 M HN 0.029 nan 8.290 nan 0.000 0.415 215 G N -0.326 108.467 108.800 -0.010 0.000 2.529 215 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 215 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 215 G C 1.260 176.110 174.900 -0.083 0.000 1.177 215 G CA 1.466 46.314 45.100 -0.421 0.000 0.773 215 G HN 0.551 nan 8.290 nan 0.000 0.573 216 D N -0.220 120.439 120.400 0.431 0.000 2.104 216 D HA -0.087 4.553 4.640 0.000 0.000 0.194 216 D C 2.140 178.540 176.300 0.167 0.000 0.994 216 D CA 0.985 55.286 54.000 0.502 0.000 0.830 216 D CB -0.539 40.671 40.800 0.683 0.000 0.959 216 D HN 0.484 nan 8.370 nan 0.000 0.452 217 H N -0.374 118.740 119.070 0.073 0.000 2.326 217 H HA -0.072 4.484 4.556 0.000 0.000 0.301 217 H C 2.235 177.457 175.328 -0.177 0.000 1.081 217 H CA 0.640 56.654 56.048 -0.057 0.000 1.334 217 H CB -0.087 29.680 29.762 0.009 0.000 1.385 217 H HN 0.058 nan 8.280 nan 0.000 0.504 218 L N 0.320 121.492 121.223 -0.086 0.000 2.017 218 L HA -0.162 4.178 4.340 0.000 0.000 0.208 218 L C 2.131 178.810 176.870 -0.319 0.000 1.073 218 L CA 1.524 56.229 54.840 -0.225 0.000 0.745 218 L CB -0.773 41.048 42.059 -0.397 0.000 0.894 218 L HN 0.242 nan 8.230 nan 0.000 0.432 219 W N -1.084 119.989 121.300 -0.379 0.000 2.318 219 W HA -0.242 4.418 4.660 0.000 0.000 0.313 219 W C 2.532 178.801 176.519 -0.416 0.000 1.221 219 W CA 1.572 58.652 57.345 -0.443 0.000 1.266 219 W CB -0.551 28.500 29.460 -0.683 0.000 1.150 219 W HN -0.061 nan 8.180 nan 0.000 0.496 220 V N 0.336 120.060 119.914 -0.316 0.000 2.427 220 V HA -0.291 3.829 4.120 0.000 0.000 0.248 220 V C 2.302 178.288 176.094 -0.181 0.000 1.051 220 V CA 1.806 63.913 62.300 -0.321 0.000 1.048 220 V CB -1.527 29.912 31.823 -0.639 0.000 0.666 220 V HN 0.260 nan 8.190 nan 0.000 0.456 221 A N 0.195 122.875 122.820 -0.233 0.000 1.892 221 A HA -0.283 4.037 4.320 0.000 0.000 0.218 221 A C 2.368 179.951 177.584 -0.002 0.000 1.188 221 A CA 2.188 54.115 52.037 -0.183 0.000 0.631 221 A CB -0.536 18.356 19.000 -0.181 0.000 0.822 221 A HN 0.511 nan 8.150 nan 0.000 0.447 222 R N -1.994 118.519 120.500 0.023 0.000 2.083 222 R HA -0.145 4.195 4.340 0.000 0.000 0.237 222 R C 2.043 178.360 176.300 0.029 0.000 1.137 222 R CA 1.712 57.833 56.100 0.035 0.000 0.951 222 R CB -0.593 29.685 30.300 -0.036 0.000 0.851 222 R HN 0.607 nan 8.270 nan 0.000 0.434 223 F N 1.478 121.451 119.950 0.037 0.000 2.065 223 F HA -0.231 4.296 4.527 0.000 0.000 0.298 223 F C 2.006 177.858 175.800 0.087 0.000 1.112 223 F CA 1.561 59.619 58.000 0.097 0.000 1.212 223 F CB -0.247 38.802 39.000 0.081 0.000 0.975 223 F HN -0.087 nan 8.300 nan 0.000 0.476 224 I N -0.232 120.472 120.570 0.224 0.000 2.151 224 I HA -0.323 3.847 4.170 0.000 0.000 0.243 224 I C 2.390 178.584 176.117 0.128 0.000 1.080 224 I CA 1.338 62.799 61.300 0.269 0.000 1.339 224 I CB -0.638 37.435 38.000 0.121 0.000 1.039 224 I HN 0.271 nan 8.210 nan 0.000 0.409 225 L N 0.466 121.689 121.223 0.001 0.000 2.013 225 L HA -0.297 4.043 4.340 0.000 0.000 0.212 225 L C 2.669 179.373 176.870 -0.278 0.000 1.073 225 L CA 2.081 56.756 54.840 -0.276 0.000 0.753 225 L CB -0.927 40.757 42.059 -0.624 0.000 0.890 225 L HN 0.267 nan 8.230 nan 0.000 0.432 226 H N -0.498 118.432 119.070 -0.234 0.000 2.319 226 H HA -0.089 4.467 4.556 0.000 0.000 0.299 226 H C 2.454 177.540 175.328 -0.403 0.000 1.092 226 H CA 1.469 57.326 56.048 -0.318 0.000 1.302 226 H CB -0.243 29.326 29.762 -0.321 0.000 1.373 226 H HN 0.235 nan 8.280 nan 0.000 0.497 227 R N 0.622 120.841 120.500 -0.470 0.000 2.096 227 R HA -0.077 4.263 4.340 0.000 0.000 0.235 227 R C 2.506 178.572 176.300 -0.391 0.000 1.127 227 R CA 0.584 56.285 56.100 -0.666 0.000 0.968 227 R CB -0.818 28.657 30.300 -1.376 0.000 0.861 227 R HN 0.196 nan 8.270 nan 0.000 0.440 228 V N -0.137 119.712 119.914 -0.108 0.000 2.270 228 V HA -0.277 3.843 4.120 0.000 0.000 0.245 228 V C 2.573 178.707 176.094 0.066 0.000 1.043 228 V CA 1.623 63.961 62.300 0.063 0.000 1.014 228 V CB -0.574 31.364 31.823 0.193 0.000 0.645 228 V HN 0.311 nan 8.190 nan 0.000 0.447 229 C N -0.289 119.006 119.300 -0.009 0.000 2.413 229 C HA -0.195 4.265 4.460 0.000 0.000 0.277 229 C C 2.756 177.713 174.990 -0.055 0.000 1.265 229 C CA 1.439 60.444 59.018 -0.021 0.000 1.752 229 C CB -0.960 26.726 27.740 -0.091 0.000 1.998 229 C HN 0.659 nan 8.230 nan 0.000 0.489 230 E N 0.701 120.821 120.200 -0.133 0.000 2.085 230 E HA -0.242 4.108 4.350 0.000 0.000 0.194 230 E C 1.502 177.994 176.600 -0.179 0.000 0.994 230 E CA 1.558 57.854 56.400 -0.174 0.000 0.801 230 E CB -0.139 29.416 29.700 -0.241 0.000 0.743 230 E HN 0.555 nan 8.360 nan 0.000 0.453 231 D N -0.367 119.903 120.400 -0.217 0.000 2.123 231 D HA -0.160 4.480 4.640 0.000 0.000 0.196 231 D C 1.546 177.653 176.300 -0.323 0.000 0.992 231 D CA 1.034 54.851 54.000 -0.306 0.000 0.833 231 D CB -0.343 40.205 40.800 -0.420 0.000 0.954 231 D HN 0.237 nan 8.370 nan 0.000 0.455 232 F N -0.514 119.337 119.950 -0.165 0.000 2.710 232 F HA 0.169 4.696 4.527 0.000 0.000 0.298 232 F C 1.879 177.553 175.800 -0.209 0.000 1.137 232 F CA 0.589 58.480 58.000 -0.181 0.000 1.444 232 F CB 0.395 39.267 39.000 -0.213 0.000 1.111 232 F HN 0.069 nan 8.300 nan 0.000 0.580 233 G N 0.731 109.497 108.800 -0.057 0.000 2.141 233 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 233 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 233 G C 0.040 174.883 174.900 -0.095 0.000 0.982 233 G CA 0.103 45.136 45.100 -0.113 0.000 0.662 233 G HN 0.450 nan 8.290 nan 0.000 0.527 234 V N -2.370 117.477 119.914 -0.111 0.000 3.204 234 V HA 0.915 5.035 4.120 0.000 0.000 0.316 234 V C 0.453 176.479 176.094 -0.113 0.000 1.160 234 V CA -1.803 60.418 62.300 -0.131 0.000 1.044 234 V CB 2.066 33.720 31.823 -0.281 0.000 1.136 234 V HN 0.298 nan 8.190 nan 0.000 0.455 235 I N 1.264 121.774 120.570 -0.100 0.000 2.474 235 I HA 0.737 4.907 4.170 0.000 0.000 0.294 235 I C 0.261 176.314 176.117 -0.107 0.000 1.005 235 I CA -0.724 60.513 61.300 -0.106 0.000 1.113 235 I CB 1.846 39.783 38.000 -0.106 0.000 1.289 235 I HN 0.948 nan 8.210 nan 0.000 0.436 236 A N 3.930 126.677 122.820 -0.121 0.000 2.274 236 A HA 0.635 4.955 4.320 0.000 0.000 0.309 236 A C -0.210 177.169 177.584 -0.343 0.000 1.226 236 A CA -0.342 51.571 52.037 -0.208 0.000 0.853 236 A CB 0.910 19.677 19.000 -0.389 0.000 1.146 236 A HN 0.617 nan 8.150 nan 0.000 0.518 237 T N 1.832 116.214 114.554 -0.287 0.000 2.807 237 T HA 0.554 4.904 4.350 0.000 0.000 0.279 237 T C -0.176 174.383 174.700 -0.235 0.000 0.993 237 T CA -0.331 61.605 62.100 -0.275 0.000 0.970 237 T CB 0.044 68.833 68.868 -0.133 0.000 0.950 237 T HN 0.411 nan 8.240 nan 0.000 0.441 238 F N 2.016 121.996 119.950 0.051 0.000 2.660 238 F HA 0.245 4.772 4.527 0.000 0.000 0.302 238 F C 1.153 176.951 175.800 -0.005 0.000 1.103 238 F CA -0.876 57.132 58.000 0.013 0.000 1.340 238 F CB 0.358 39.349 39.000 -0.016 0.000 1.048 238 F HN 0.551 nan 8.300 nan 0.000 0.551 239 D N 2.263 122.739 120.400 0.126 0.000 2.455 239 D HA -0.014 4.626 4.640 0.000 0.000 0.241 239 D C -1.298 175.040 176.300 0.064 0.000 1.138 239 D CA -1.347 52.698 54.000 0.076 0.000 0.877 239 D CB 1.014 41.830 40.800 0.027 0.000 1.187 239 D HN -0.064 nan 8.370 nan 0.000 0.451 240 P HA -0.083 nan 4.420 nan 0.000 0.226 240 P C -0.151 177.173 177.300 0.040 0.000 1.153 240 P CA 0.953 64.080 63.100 0.045 0.000 0.777 240 P CB 0.242 31.970 31.700 0.047 0.000 0.794 241 K N -0.249 120.172 120.400 0.035 0.000 2.950 241 K HA 0.307 4.627 4.320 0.000 0.000 0.199 241 K C -2.349 174.262 176.600 0.017 0.000 1.144 241 K CA -1.567 54.740 56.287 0.035 0.000 0.983 241 K CB 0.585 33.114 32.500 0.049 0.000 1.187 241 K HN -0.226 nan 8.250 nan 0.000 0.595 242 P HA -0.008 nan 4.420 nan 0.000 0.219 242 P C -0.217 177.035 177.300 -0.079 0.000 1.150 242 P CA 0.600 63.661 63.100 -0.065 0.000 0.814 242 P CB 0.295 31.923 31.700 -0.120 0.000 0.787 243 I N -0.026 120.523 120.570 -0.035 0.000 2.439 243 I HA 0.317 4.487 4.170 0.000 0.000 0.285 243 I C -2.658 173.548 176.117 0.148 0.000 1.021 243 I CA -3.565 57.736 61.300 0.003 0.000 1.091 243 I CB 1.464 39.396 38.000 -0.114 0.000 1.242 243 I HN -0.263 nan 8.210 nan 0.000 0.439 244 P HA 0.368 nan 4.420 nan 0.000 0.269 244 P C 0.553 178.006 177.300 0.255 0.000 1.209 244 P CA 0.664 63.865 63.100 0.168 0.000 0.776 244 P CB 0.793 32.577 31.700 0.141 0.000 0.876 245 G N 2.580 111.483 108.800 0.172 0.000 2.445 245 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 245 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 245 G C -0.138 174.764 174.900 0.003 0.000 1.217 245 G CA -0.569 44.608 45.100 0.129 0.000 1.002 245 G HN 0.444 nan 8.290 nan 0.000 0.574 246 N N 1.411 120.039 118.700 -0.121 0.000 2.926 246 N HA 0.259 4.999 4.740 0.000 0.000 0.284 246 N C -1.147 173.985 175.510 -0.630 0.000 1.303 246 N CA 0.489 53.356 53.050 -0.305 0.000 1.062 246 N CB -0.668 37.594 38.487 -0.374 0.000 1.389 246 N HN 0.384 nan 8.380 nan 0.000 0.538 247 W N -0.252 120.967 121.300 -0.136 0.000 2.957 247 W HA 0.325 4.985 4.660 0.000 0.000 0.336 247 W C -0.082 176.366 176.519 -0.119 0.000 1.087 247 W CA -0.999 56.329 57.345 -0.028 0.000 1.235 247 W CB 0.595 30.132 29.460 0.128 0.000 1.399 247 W HN -0.118 nan 8.180 nan 0.000 0.480 248 N N 1.342 120.132 118.700 0.150 0.000 2.292 248 N HA 0.147 4.887 4.740 0.000 0.000 0.258 248 N C 0.580 176.128 175.510 0.064 0.000 1.261 248 N CA 0.843 53.935 53.050 0.069 0.000 0.845 248 N CB 0.564 39.105 38.487 0.092 0.000 1.064 248 N HN 0.624 nan 8.380 nan 0.000 0.471 249 G N 0.315 109.134 108.800 0.031 0.000 2.651 249 G HA2 0.529 4.489 3.960 0.000 0.000 0.260 249 G HA3 0.529 4.489 3.960 0.000 0.000 0.260 249 G C -0.842 174.072 174.900 0.022 0.000 1.216 249 G CA -0.307 44.815 45.100 0.036 0.000 0.913 249 G HN 0.663 nan 8.290 nan 0.000 0.535 250 A N -0.409 122.420 122.820 0.016 0.000 2.304 250 A HA 0.827 5.147 4.320 0.000 0.000 0.314 250 A C 0.336 177.907 177.584 -0.022 0.000 1.187 250 A CA 0.086 52.118 52.037 -0.009 0.000 0.810 250 A CB 1.363 20.374 19.000 0.017 0.000 1.183 250 A HN 1.375 nan 8.150 nan 0.000 0.487 251 G N -0.820 107.929 108.800 -0.084 0.000 2.644 251 G HA2 0.489 4.449 3.960 0.000 0.000 0.307 251 G HA3 0.489 4.449 3.960 0.000 0.000 0.307 251 G C -0.824 173.965 174.900 -0.186 0.000 1.250 251 G CA -0.372 44.672 45.100 -0.094 0.000 0.996 251 G HN 1.048 nan 8.290 nan 0.000 0.489 252 C N 1.347 120.562 119.300 -0.141 0.000 3.273 252 C HA 0.445 4.905 4.460 0.000 0.000 0.227 252 C C 0.403 175.347 174.990 -0.077 0.000 1.409 252 C CA -0.717 58.184 59.018 -0.195 0.000 1.516 252 C CB -2.316 25.267 27.740 -0.262 0.000 1.853 252 C HN 0.752 nan 8.230 nan 0.000 0.472 253 H N 1.759 120.766 119.070 -0.106 0.000 3.094 253 H HA 0.076 4.632 4.556 0.000 0.000 0.320 253 H C 0.495 175.777 175.328 -0.076 0.000 1.000 253 H CA 0.569 56.580 56.048 -0.061 0.000 1.413 253 H CB 0.668 30.425 29.762 -0.009 0.000 1.405 253 H HN 0.437 nan 8.280 nan 0.000 0.586 254 T N 4.986 119.574 114.554 0.056 0.000 2.770 254 T HA 0.137 4.487 4.350 0.000 0.000 0.283 254 T C 0.147 174.885 174.700 0.064 0.000 0.988 254 T CA -1.078 61.034 62.100 0.019 0.000 0.957 254 T CB 0.553 69.391 68.868 -0.050 0.000 0.930 254 T HN 0.523 nan 8.240 nan 0.000 0.443 255 N N 2.351 121.091 118.700 0.066 0.000 2.479 255 N HA 0.521 5.261 4.740 0.000 0.000 0.285 255 N C -1.152 174.439 175.510 0.136 0.000 1.075 255 N CA -0.361 52.711 53.050 0.037 0.000 0.967 255 N CB 1.121 39.495 38.487 -0.189 0.000 1.137 255 N HN 0.465 nan 8.380 nan 0.000 0.472 256 F N 0.903 120.721 119.950 -0.219 0.000 2.578 256 F HA 0.551 5.078 4.527 0.000 0.000 0.311 256 F C -0.839 174.846 175.800 -0.191 0.000 1.094 256 F CA -1.039 56.782 58.000 -0.299 0.000 0.923 256 F CB 1.279 40.028 39.000 -0.419 0.000 1.230 256 F HN 0.491 nan 8.300 nan 0.000 0.450 257 S N 2.295 117.658 115.700 -0.562 0.000 2.537 257 S HA 0.732 5.202 4.470 0.000 0.000 0.271 257 S C -0.948 173.254 174.600 -0.663 0.000 1.148 257 S CA -0.428 57.438 58.200 -0.555 0.000 0.868 257 S CB 1.397 64.519 63.200 -0.130 0.000 1.115 257 S HN 0.925 nan 8.310 nan 0.000 0.461 258 T N -0.622 113.588 114.554 -0.573 0.000 2.948 258 T HA 0.510 4.860 4.350 0.000 0.000 0.285 258 T C 1.032 175.488 174.700 -0.407 0.000 1.019 258 T CA -0.910 60.935 62.100 -0.425 0.000 1.013 258 T CB 1.449 70.126 68.868 -0.318 0.000 1.117 258 T HN 0.747 nan 8.240 nan 0.000 0.533 259 K N 0.280 120.459 120.400 -0.369 0.000 2.059 259 K HA -0.200 4.120 4.320 0.000 0.000 0.212 259 K C 2.445 178.862 176.600 -0.305 0.000 1.050 259 K CA 1.627 57.714 56.287 -0.334 0.000 0.927 259 K CB -0.920 31.469 32.500 -0.184 0.000 0.714 259 K HN 0.723 nan 8.250 nan 0.000 0.447 260 A N 1.174 123.782 122.820 -0.352 0.000 1.884 260 A HA -0.246 4.074 4.320 0.000 0.000 0.219 260 A C 2.144 179.501 177.584 -0.378 0.000 1.197 260 A CA 2.264 53.997 52.037 -0.508 0.000 0.637 260 A CB -0.559 17.925 19.000 -0.860 0.000 0.827 260 A HN 0.387 nan 8.150 nan 0.000 0.450 261 M N -1.632 117.802 119.600 -0.277 0.000 2.254 261 M HA -0.089 4.391 4.480 0.000 0.000 0.265 261 M C 2.349 178.596 176.300 -0.088 0.000 1.066 261 M CA 1.174 56.406 55.300 -0.113 0.000 1.123 261 M CB -0.230 32.310 32.600 -0.100 0.000 1.388 261 M HN 0.360 nan 8.290 nan 0.000 0.425 262 R N 0.107 120.514 120.500 -0.155 0.000 2.093 262 R HA 0.035 4.375 4.340 0.000 0.000 0.224 262 R C 0.538 176.787 176.300 -0.084 0.000 1.101 262 R CA 0.611 56.640 56.100 -0.119 0.000 0.979 262 R CB -0.042 30.121 30.300 -0.228 0.000 0.877 262 R HN 0.443 nan 8.270 nan 0.000 0.441 263 E N 0.903 121.038 120.200 -0.109 0.000 2.369 263 E HA -0.003 4.347 4.350 0.000 0.000 0.255 263 E C -0.352 176.231 176.600 -0.029 0.000 1.172 263 E CA -0.457 55.901 56.400 -0.069 0.000 0.932 263 E CB 0.523 30.171 29.700 -0.087 0.000 1.040 263 E HN -0.094 nan 8.360 nan 0.000 0.454 264 E N 1.676 121.869 120.200 -0.011 0.000 2.534 264 E HA -0.149 4.201 4.350 0.000 0.000 0.264 264 E C -0.371 176.249 176.600 0.033 0.000 0.981 264 E CA 0.582 56.988 56.400 0.009 0.000 0.948 264 E CB -0.004 29.701 29.700 0.008 0.000 0.934 264 E HN 0.441 nan 8.360 nan 0.000 0.459 265 N N 2.116 120.837 118.700 0.035 0.000 2.693 265 N HA -0.219 4.521 4.740 0.000 0.000 0.249 265 N C 0.834 176.411 175.510 0.110 0.000 1.119 265 N CA 0.853 53.933 53.050 0.051 0.000 0.717 265 N CB -1.178 37.334 38.487 0.042 0.000 1.071 265 N HN 0.635 nan 8.380 nan 0.000 0.555 266 G N 0.406 109.270 108.800 0.108 0.000 2.470 266 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 266 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 266 G C 1.590 176.592 174.900 0.170 0.000 1.121 266 G CA 0.790 45.997 45.100 0.179 0.000 0.766 266 G HN 0.357 nan 8.290 nan 0.000 0.553 267 L N 0.885 122.152 121.223 0.073 0.000 2.197 267 L HA -0.109 4.231 4.340 0.000 0.000 0.215 267 L C 2.476 179.349 176.870 0.006 0.000 1.095 267 L CA 2.261 57.118 54.840 0.029 0.000 0.764 267 L CB -0.420 41.639 42.059 -0.001 0.000 0.897 267 L HN 0.240 nan 8.230 nan 0.000 0.436 268 K N -1.459 118.935 120.400 -0.010 0.000 2.026 268 K HA -0.224 4.096 4.320 0.000 0.000 0.208 268 K C 2.124 178.606 176.600 -0.197 0.000 1.048 268 K CA 2.073 58.272 56.287 -0.147 0.000 0.929 268 K CB -0.359 31.981 32.500 -0.267 0.000 0.713 268 K HN 0.435 nan 8.250 nan 0.000 0.439 269 Y N 0.906 121.183 120.300 -0.040 0.000 2.263 269 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 269 Y C 2.184 178.056 175.900 -0.046 0.000 1.130 269 Y CA 0.913 58.990 58.100 -0.038 0.000 1.179 269 Y CB -0.229 38.207 38.460 -0.039 0.000 0.998 269 Y HN -0.001 nan 8.280 nan 0.000 0.532 270 I N 0.323 120.957 120.570 0.107 0.000 2.087 270 I HA -0.376 3.794 4.170 0.000 0.000 0.240 270 I C 2.196 178.221 176.117 -0.154 0.000 1.054 270 I CA 1.858 63.154 61.300 -0.006 0.000 1.311 270 I CB -0.381 37.643 38.000 0.040 0.000 1.024 270 I HN 0.251 nan 8.210 nan 0.000 0.402 271 E N 0.191 120.327 120.200 -0.106 0.000 2.153 271 E HA -0.240 4.110 4.350 0.000 0.000 0.194 271 E C 2.095 178.630 176.600 -0.110 0.000 0.988 271 E CA 1.065 57.394 56.400 -0.118 0.000 0.811 271 E CB 0.007 29.654 29.700 -0.088 0.000 0.746 271 E HN 0.455 nan 8.360 nan 0.000 0.466 272 E N -0.105 120.041 120.200 -0.090 0.000 2.051 272 E HA -0.155 4.195 4.350 0.000 0.000 0.192 272 E C 2.140 178.718 176.600 -0.037 0.000 0.991 272 E CA 1.490 57.851 56.400 -0.066 0.000 0.799 272 E CB 0.098 29.761 29.700 -0.062 0.000 0.748 272 E HN 0.210 nan 8.360 nan 0.000 0.449 273 S N 0.681 116.370 115.700 -0.019 0.000 2.406 273 S HA -0.089 4.381 4.470 0.000 0.000 0.228 273 S C 2.053 176.609 174.600 -0.073 0.000 1.020 273 S CA 0.536 58.752 58.200 0.026 0.000 0.965 273 S CB -0.345 62.963 63.200 0.179 0.000 0.798 273 S HN 0.169 nan 8.310 nan 0.000 0.488 274 I N 1.851 122.279 120.570 -0.236 0.000 2.208 274 I HA -0.205 3.965 4.170 0.000 0.000 0.245 274 I C 2.909 178.968 176.117 -0.097 0.000 1.097 274 I CA 1.672 62.865 61.300 -0.179 0.000 1.363 274 I CB -0.388 37.486 38.000 -0.209 0.000 1.051 274 I HN 0.274 nan 8.210 nan 0.000 0.413 275 E N 1.711 121.849 120.200 -0.104 0.000 2.038 275 E HA -0.249 4.101 4.350 0.000 0.000 0.195 275 E C 2.047 178.562 176.600 -0.141 0.000 1.000 275 E CA 1.803 58.134 56.400 -0.115 0.000 0.803 275 E CB -0.086 29.566 29.700 -0.081 0.000 0.750 275 E HN 0.308 nan 8.360 nan 0.000 0.448 276 K N -0.172 120.181 120.400 -0.078 0.000 2.103 276 K HA -0.100 4.220 4.320 0.000 0.000 0.207 276 K C 2.312 178.857 176.600 -0.091 0.000 1.048 276 K CA 1.318 57.576 56.287 -0.048 0.000 0.930 276 K CB -0.242 32.276 32.500 0.030 0.000 0.716 276 K HN 0.165 nan 8.250 nan 0.000 0.444 277 L N 1.126 122.281 121.223 -0.115 0.000 2.083 277 L HA -0.203 4.137 4.340 0.000 0.000 0.209 277 L C 2.580 179.112 176.870 -0.564 0.000 1.083 277 L CA 1.442 56.172 54.840 -0.182 0.000 0.752 277 L CB -0.624 41.450 42.059 0.024 0.000 0.899 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 S N -0.577 114.551 115.700 -0.953 0.000 2.419 278 S HA -0.215 4.255 4.470 0.000 0.000 0.233 278 S C 1.779 175.998 174.600 -0.635 0.000 1.016 278 S CA 1.001 58.304 58.200 -1.494 0.000 0.974 278 S CB -0.278 62.361 63.200 -0.934 0.000 0.786 278 S HN 0.359 nan 8.310 nan 0.000 0.492 279 K N 0.295 120.492 120.400 -0.337 0.000 2.444 279 K HA 0.290 4.610 4.320 0.000 0.000 0.193 279 K C 1.199 177.765 176.600 -0.056 0.000 1.024 279 K CA 0.096 56.292 56.287 -0.151 0.000 1.077 279 K CB 0.190 32.631 32.500 -0.099 0.000 0.833 279 K HN 0.229 nan 8.250 nan 0.000 0.517 280 R N -1.110 119.371 120.500 -0.032 0.000 2.615 280 R HA 0.068 4.408 4.340 0.000 0.000 0.448 280 R C 0.562 177.012 176.300 0.251 0.000 1.009 280 R CA -0.020 56.155 56.100 0.126 0.000 1.111 280 R CB 0.143 30.544 30.300 0.169 0.000 1.461 280 R HN 0.152 nan 8.270 nan 0.000 0.587 281 H N 0.881 120.005 119.070 0.089 0.000 2.265 281 H HA -0.200 4.356 4.556 0.000 0.000 0.295 281 H C 1.959 177.383 175.328 0.161 0.000 1.084 281 H CA 2.385 58.541 56.048 0.180 0.000 1.261 281 H CB 0.439 30.336 29.762 0.224 0.000 1.360 281 H HN 0.053 nan 8.280 nan 0.000 0.487 282 Q N -0.663 119.228 119.800 0.152 0.000 2.112 282 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 282 Q C 2.183 178.201 176.000 0.031 0.000 0.987 282 Q CA 2.147 57.987 55.803 0.062 0.000 0.858 282 Q CB -0.776 28.028 28.738 0.109 0.000 0.905 282 Q HN 0.733 nan 8.270 nan 0.000 0.420 283 Y N -0.600 119.687 120.300 -0.021 0.000 2.224 283 Y HA -0.249 4.301 4.550 0.000 0.000 0.289 283 Y C 2.119 177.904 175.900 -0.191 0.000 1.146 283 Y CA 2.047 60.104 58.100 -0.071 0.000 1.182 283 Y CB -0.112 38.327 38.460 -0.035 0.000 0.983 283 Y HN 0.320 nan 8.280 nan 0.000 0.524 284 H N -0.798 118.180 119.070 -0.153 0.000 2.363 284 H HA -0.134 4.422 4.556 0.000 0.000 0.301 284 H C 2.217 177.045 175.328 -0.833 0.000 1.074 284 H CA 1.575 57.292 56.048 -0.552 0.000 1.354 284 H CB 0.088 29.537 29.762 -0.521 0.000 1.397 284 H HN 0.301 nan 8.280 nan 0.000 0.516 285 I N 1.114 121.414 120.570 -0.451 0.000 2.151 285 I HA -0.285 3.885 4.170 0.000 0.000 0.243 285 I C 2.498 178.509 176.117 -0.177 0.000 1.080 285 I CA 1.146 62.274 61.300 -0.287 0.000 1.339 285 I CB -0.988 36.866 38.000 -0.243 0.000 1.039 285 I HN 0.170 nan 8.210 nan 0.000 0.409 286 R N 0.147 120.519 120.500 -0.213 0.000 2.159 286 R HA -0.137 4.203 4.340 0.000 0.000 0.237 286 R C 1.964 178.158 176.300 -0.176 0.000 1.131 286 R CA 1.516 57.505 56.100 -0.184 0.000 0.982 286 R CB -0.118 30.040 30.300 -0.237 0.000 0.868 286 R HN 0.412 nan 8.270 nan 0.000 0.453 287 A N -1.313 121.364 122.820 -0.239 0.000 2.267 287 A HA 0.057 4.377 4.320 0.000 0.000 0.213 287 A C 1.017 178.734 177.584 0.222 0.000 1.192 287 A CA 0.046 52.025 52.037 -0.098 0.000 0.851 287 A CB 0.083 18.942 19.000 -0.236 0.000 0.881 287 A HN 0.370 nan 8.150 nan 0.000 0.494 288 Y N 0.371 120.637 120.300 -0.058 0.000 2.468 288 Y HA 0.202 4.752 4.550 0.000 0.000 0.268 288 Y C -0.078 175.810 175.900 -0.021 0.000 1.177 288 Y CA -0.110 57.976 58.100 -0.023 0.000 1.265 288 Y CB 0.329 38.794 38.460 0.009 0.000 1.103 288 Y HN 0.643 nan 8.280 nan 0.000 0.522 289 D N -3.219 117.257 120.400 0.126 0.000 2.706 289 D HA 0.127 4.767 4.640 0.000 0.000 0.227 289 D C -2.909 173.429 176.300 0.063 0.000 1.233 289 D CA -1.917 52.127 54.000 0.072 0.000 0.768 289 D CB 1.395 42.234 40.800 0.065 0.000 1.490 289 D HN -0.332 nan 8.370 nan 0.000 0.458 290 P HA 0.037 nan 4.420 nan 0.000 0.239 290 P C 0.157 177.487 177.300 0.050 0.000 1.184 290 P CA 0.608 63.752 63.100 0.073 0.000 0.760 290 P CB 0.196 31.956 31.700 0.098 0.000 0.884 291 K N -0.948 119.475 120.400 0.040 0.000 2.514 291 K HA 0.323 4.643 4.320 0.000 0.000 0.207 291 K C 0.928 177.539 176.600 0.018 0.000 1.035 291 K CA 0.227 56.530 56.287 0.026 0.000 1.113 291 K CB -0.158 32.357 32.500 0.025 0.000 0.846 291 K HN 0.024 nan 8.250 nan 0.000 0.491 292 G N 0.601 109.408 108.800 0.013 0.000 2.175 292 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 292 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 292 G C 0.682 175.578 174.900 -0.008 0.000 0.979 292 G CA 0.522 45.617 45.100 -0.009 0.000 0.663 292 G HN 0.584 nan 8.290 nan 0.000 0.533 293 G N -2.235 106.574 108.800 0.014 0.000 2.260 293 G HA2 -0.021 3.940 3.960 0.000 0.000 0.179 293 G HA3 -0.021 3.940 3.960 0.000 0.000 0.179 293 G C 0.957 175.875 174.900 0.031 0.000 1.002 293 G CA 0.468 45.581 45.100 0.021 0.000 0.677 293 G HN 0.910 nan 8.290 nan 0.000 0.486 294 L N 1.482 122.722 121.223 0.028 0.000 2.093 294 L HA 0.171 4.511 4.340 0.000 0.000 0.208 294 L C 2.328 179.220 176.870 0.037 0.000 1.085 294 L CA 2.234 57.092 54.840 0.031 0.000 0.755 294 L CB -0.527 41.547 42.059 0.025 0.000 0.904 294 L HN 0.194 nan 8.230 nan 0.000 0.435 295 D N -0.829 119.595 120.400 0.040 0.000 2.097 295 D HA -0.157 4.483 4.640 0.000 0.000 0.197 295 D C 1.931 178.262 176.300 0.051 0.000 0.984 295 D CA 0.842 54.868 54.000 0.044 0.000 0.826 295 D CB -0.134 40.694 40.800 0.046 0.000 0.973 295 D HN 0.180 nan 8.370 nan 0.000 0.460 296 N N 0.601 119.336 118.700 0.057 0.000 2.289 296 N HA -0.077 4.663 4.740 0.000 0.000 0.184 296 N C 1.566 177.117 175.510 0.068 0.000 1.016 296 N CA 0.855 53.946 53.050 0.068 0.000 0.872 296 N CB -0.108 38.429 38.487 0.083 0.000 0.973 296 N HN 0.075 nan 8.380 nan 0.000 0.433 297 A N 1.003 123.859 122.820 0.060 0.000 1.986 297 A HA -0.148 4.172 4.320 0.000 0.000 0.220 297 A C 2.171 179.795 177.584 0.066 0.000 1.171 297 A CA 1.237 53.310 52.037 0.060 0.000 0.640 297 A CB -0.376 18.656 19.000 0.052 0.000 0.811 297 A HN 0.328 nan 8.150 nan 0.000 0.451 298 R N -1.455 119.083 120.500 0.064 0.000 2.236 298 R HA 0.011 4.351 4.340 0.000 0.000 0.208 298 R C 2.320 178.665 176.300 0.076 0.000 1.036 298 R CA 1.169 57.311 56.100 0.069 0.000 1.001 298 R CB -0.121 30.215 30.300 0.060 0.000 0.896 298 R HN 0.620 nan 8.270 nan 0.000 0.464 299 R N 0.619 121.163 120.500 0.074 0.000 2.103 299 R HA 0.122 4.462 4.340 0.000 0.000 0.212 299 R C 0.222 176.576 176.300 0.089 0.000 1.107 299 R CA 0.272 56.418 56.100 0.078 0.000 1.025 299 R CB 0.289 30.631 30.300 0.071 0.000 0.929 299 R HN 0.039 nan 8.270 nan 0.000 0.456 300 L N 2.860 124.131 121.223 0.081 0.000 2.401 300 L HA 0.187 4.527 4.340 0.000 0.000 0.283 300 L C 0.343 177.236 176.870 0.039 0.000 1.151 300 L CA -0.144 54.738 54.840 0.069 0.000 0.942 300 L CB 1.299 43.407 42.059 0.083 0.000 1.283 300 L HN 0.377 nan 8.230 nan 0.000 0.442 301 T N -3.208 111.357 114.554 0.018 0.000 3.058 301 T HA 0.330 4.680 4.350 0.000 0.000 0.278 301 T C 1.252 175.755 174.700 -0.329 0.000 0.974 301 T CA 0.318 62.385 62.100 -0.056 0.000 0.893 301 T CB 1.096 70.027 68.868 0.105 0.000 1.138 301 T HN 0.665 nan 8.240 nan 0.000 0.529 302 G N 1.804 110.457 108.800 -0.245 0.000 2.812 302 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 302 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 302 G C 0.017 174.743 174.900 -0.289 0.000 1.275 302 G CA -0.145 44.738 45.100 -0.362 0.000 0.769 302 G HN 0.588 nan 8.290 nan 0.000 0.527 303 F N 1.733 121.693 119.950 0.017 0.000 2.480 303 F HA 0.493 5.020 4.527 0.000 0.000 0.319 303 F C 1.829 177.632 175.800 0.006 0.000 1.230 303 F CA 0.456 58.409 58.000 -0.080 0.000 1.285 303 F CB -0.004 38.892 39.000 -0.173 0.000 1.208 303 F HN 0.422 nan 8.300 nan 0.000 0.579 304 H N -0.974 118.209 119.070 0.188 0.000 2.791 304 H HA -0.188 4.368 4.556 0.000 0.000 0.302 304 H C -0.057 175.305 175.328 0.057 0.000 1.198 304 H CA 0.514 56.615 56.048 0.089 0.000 1.145 304 H CB -2.201 27.614 29.762 0.089 0.000 1.385 304 H HN 0.767 nan 8.280 nan 0.000 0.409 305 E N -0.831 119.428 120.200 0.097 0.000 2.252 305 E HA -0.180 4.170 4.350 0.000 0.000 0.218 305 E C 0.138 176.785 176.600 0.077 0.000 1.253 305 E CA 1.079 57.515 56.400 0.060 0.000 0.705 305 E CB -1.130 28.595 29.700 0.043 0.000 1.172 305 E HN 0.761 nan 8.360 nan 0.000 0.369 306 T N -2.874 111.720 114.554 0.067 0.000 2.906 306 T HA 0.678 5.028 4.350 0.000 0.000 0.295 306 T C 0.301 175.001 174.700 0.000 0.000 1.075 306 T CA -0.498 61.637 62.100 0.059 0.000 1.005 306 T CB 1.936 70.856 68.868 0.088 0.000 1.136 306 T HN 0.236 nan 8.240 nan 0.000 0.498 307 S N 1.828 117.526 115.700 -0.003 0.000 2.614 307 S HA 0.336 4.806 4.470 0.000 0.000 0.265 307 S C 0.173 174.754 174.600 -0.031 0.000 1.303 307 S CA -0.994 57.183 58.200 -0.037 0.000 1.000 307 S CB 0.230 63.404 63.200 -0.042 0.000 0.935 307 S HN 0.831 nan 8.310 nan 0.000 0.551 308 N N 0.262 118.927 118.700 -0.058 0.000 2.520 308 N HA 0.097 4.837 4.740 0.000 0.000 0.273 308 N C 0.871 176.409 175.510 0.046 0.000 1.155 308 N CA -0.243 52.781 53.050 -0.043 0.000 0.967 308 N CB 0.719 39.158 38.487 -0.081 0.000 1.092 308 N HN 0.805 nan 8.380 nan 0.000 0.457 309 I N 3.301 123.918 120.570 0.078 0.000 2.530 309 I HA -0.262 3.908 4.170 0.000 0.000 0.257 309 I C 1.075 177.347 176.117 0.259 0.000 1.179 309 I CA 0.952 62.347 61.300 0.158 0.000 1.440 309 I CB 0.101 38.163 38.000 0.104 0.000 1.087 309 I HN 0.504 nan 8.210 nan 0.000 0.440 310 N N 0.627 119.414 118.700 0.145 0.000 2.333 310 N HA -0.001 4.739 4.740 0.000 0.000 0.178 310 N C -0.220 175.310 175.510 0.033 0.000 1.018 310 N CA 0.737 53.862 53.050 0.124 0.000 0.882 310 N CB 0.067 38.587 38.487 0.056 0.000 0.984 310 N HN 0.375 nan 8.380 nan 0.000 0.434 311 D N 0.216 120.566 120.400 -0.085 0.000 2.308 311 D HA 0.123 4.763 4.640 0.000 0.000 0.242 311 D C -0.645 175.422 176.300 -0.387 0.000 1.059 311 D CA -0.510 53.374 54.000 -0.194 0.000 0.830 311 D CB 1.516 42.259 40.800 -0.096 0.000 1.161 311 D HN -0.059 nan 8.370 nan 0.000 0.494 312 F N 2.119 121.697 119.950 -0.621 0.000 2.471 312 F HA 0.266 4.793 4.527 0.000 0.000 0.353 312 F C 0.361 176.052 175.800 -0.181 0.000 1.113 312 F CA 0.299 58.038 58.000 -0.436 0.000 1.262 312 F CB 0.673 39.498 39.000 -0.291 0.000 1.146 312 F HN 0.323 nan 8.300 nan 0.000 0.578 313 S N 3.714 119.056 115.700 -0.597 0.000 2.565 313 S HA 0.903 5.373 4.470 0.000 0.000 0.269 313 S C -1.240 173.107 174.600 -0.421 0.000 1.153 313 S CA -0.569 57.466 58.200 -0.275 0.000 0.835 313 S CB 1.278 64.381 63.200 -0.163 0.000 1.122 313 S HN 1.168 nan 8.310 nan 0.000 0.462 314 A N 0.158 122.902 122.820 -0.127 0.000 2.566 314 A HA 1.073 5.393 4.320 0.000 0.000 0.292 314 A C -0.058 177.503 177.584 -0.038 0.000 1.112 314 A CA -0.490 51.498 52.037 -0.081 0.000 0.707 314 A CB 1.346 20.365 19.000 0.031 0.000 1.302 314 A HN 2.295 nan 8.150 nan 0.000 0.409 315 G N -0.980 107.801 108.800 -0.031 0.000 2.556 315 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 315 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 315 G C -1.410 173.480 174.900 -0.017 0.000 1.516 315 G CA -0.326 44.760 45.100 -0.024 0.000 0.824 315 G HN 1.235 nan 8.290 nan 0.000 0.535 316 V N 1.455 121.360 119.914 -0.016 0.000 2.508 316 V HA 0.441 4.561 4.120 0.000 0.000 0.281 316 V C 1.497 177.584 176.094 -0.011 0.000 1.041 316 V CA 0.806 63.098 62.300 -0.014 0.000 1.016 316 V CB 0.643 32.456 31.823 -0.016 0.000 0.984 316 V HN 2.495 nan 8.190 nan 0.000 0.478 317 A N 4.057 126.873 122.820 -0.006 0.000 2.665 317 A HA -0.223 4.097 4.320 0.000 0.000 0.301 317 A C 0.595 178.175 177.584 -0.006 0.000 1.509 317 A CA 1.110 53.147 52.037 -0.000 0.000 0.789 317 A CB -1.630 17.372 19.000 0.002 0.000 1.024 317 A HN 0.934 nan 8.150 nan 0.000 0.460 318 N N -0.029 118.663 118.700 -0.013 0.000 2.527 318 N HA 0.323 5.063 4.740 0.000 0.000 0.236 318 N C 1.182 176.676 175.510 -0.027 0.000 0.999 318 N CA -0.804 52.232 53.050 -0.023 0.000 0.935 318 N CB 0.430 38.897 38.487 -0.033 0.000 1.132 318 N HN 0.332 nan 8.380 nan 0.000 0.511 319 R N 1.991 122.480 120.500 -0.019 0.000 2.152 319 R HA -0.016 4.324 4.340 0.000 0.000 0.232 319 R C 1.275 177.563 176.300 -0.020 0.000 1.117 319 R CA 1.046 57.138 56.100 -0.013 0.000 0.981 319 R CB -0.422 29.875 30.300 -0.004 0.000 0.870 319 R HN 0.556 nan 8.270 nan 0.000 0.451 320 G N -0.199 108.583 108.800 -0.029 0.000 3.141 320 G HA2 0.282 4.242 3.960 0.000 0.000 0.218 320 G HA3 0.282 4.242 3.960 0.000 0.000 0.218 320 G C 0.242 175.105 174.900 -0.061 0.000 1.170 320 G CA 0.297 45.376 45.100 -0.036 0.000 0.769 320 G HN 0.334 nan 8.290 nan 0.000 0.546 321 A N -0.425 122.350 122.820 -0.076 0.000 2.269 321 A HA 0.683 5.003 4.320 0.000 0.000 0.319 321 A C 1.513 179.008 177.584 -0.149 0.000 1.110 321 A CA 0.031 51.995 52.037 -0.121 0.000 0.847 321 A CB 1.047 19.976 19.000 -0.119 0.000 1.161 321 A HN 0.075 nan 8.150 nan 0.000 0.497 322 S N -0.280 115.268 115.700 -0.253 0.000 2.368 322 S HA -0.002 4.468 4.470 0.000 0.000 0.225 322 S C 0.638 175.125 174.600 -0.188 0.000 1.030 322 S CA 1.092 59.132 58.200 -0.267 0.000 0.999 322 S CB -0.240 62.607 63.200 -0.588 0.000 0.844 322 S HN 0.534 nan 8.310 nan 0.000 0.459 323 I N 0.810 121.248 120.570 -0.221 0.000 2.545 323 I HA 0.450 4.620 4.170 0.000 0.000 0.292 323 I C -0.112 176.004 176.117 -0.001 0.000 1.040 323 I CA -0.493 60.800 61.300 -0.013 0.000 1.068 323 I CB 1.841 39.877 38.000 0.060 0.000 1.251 323 I HN 0.054 nan 8.210 nan 0.000 0.424 324 R N 6.036 126.578 120.500 0.070 0.000 2.534 324 R HA 0.676 5.016 4.340 0.000 0.000 0.301 324 R C -1.388 174.973 176.300 0.101 0.000 0.961 324 R CA -0.600 55.527 56.100 0.045 0.000 0.871 324 R CB 1.623 31.929 30.300 0.009 0.000 1.170 324 R HN 0.564 nan 8.270 nan 0.000 0.446 325 I N 6.714 127.315 120.570 0.050 0.000 2.312 325 I HA 0.290 4.460 4.170 0.000 0.000 0.291 325 I C -1.973 174.129 176.117 -0.025 0.000 1.031 325 I CA -2.486 58.827 61.300 0.021 0.000 1.293 325 I CB 1.624 39.622 38.000 -0.004 0.000 1.403 325 I HN 0.423 nan 8.210 nan 0.000 0.484 326 P HA 0.019 nan 4.420 nan 0.000 0.265 326 P C 0.610 177.878 177.300 -0.053 0.000 1.187 326 P CA -0.084 62.977 63.100 -0.065 0.000 0.766 326 P CB 0.627 32.232 31.700 -0.158 0.000 0.820 327 R N 2.036 122.527 120.500 -0.015 0.000 2.094 327 R HA -0.185 4.155 4.340 0.000 0.000 0.239 327 R C 1.928 178.217 176.300 -0.018 0.000 1.137 327 R CA 2.646 58.739 56.100 -0.011 0.000 0.943 327 R CB -0.953 29.349 30.300 0.004 0.000 0.850 327 R HN 0.631 nan 8.270 nan 0.000 0.433 328 T N -1.970 112.577 114.554 -0.012 0.000 3.035 328 T HA -0.003 4.348 4.350 0.000 0.000 0.268 328 T C 1.847 176.527 174.700 -0.033 0.000 1.109 328 T CA 0.983 63.078 62.100 -0.008 0.000 1.119 328 T CB -0.022 68.857 68.868 0.018 0.000 0.900 328 T HN 0.056 nan 8.240 nan 0.000 0.503 329 V N 1.639 121.502 119.914 -0.085 0.000 2.358 329 V HA 0.066 4.186 4.120 0.000 0.000 0.246 329 V C 3.073 179.127 176.094 -0.066 0.000 1.047 329 V CA 1.776 64.005 62.300 -0.120 0.000 1.035 329 V CB -1.331 30.332 31.823 -0.266 0.000 0.658 329 V HN 0.672 nan 8.190 nan 0.000 0.452 330 G N -0.743 108.024 108.800 -0.054 0.000 2.422 330 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 330 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 330 G C 1.457 176.344 174.900 -0.021 0.000 1.146 330 G CA 0.619 45.699 45.100 -0.033 0.000 0.769 330 G HN 0.474 nan 8.290 nan 0.000 0.547 331 Q N 0.689 120.478 119.800 -0.017 0.000 1.975 331 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 331 Q C 2.178 178.174 176.000 -0.006 0.000 0.990 331 Q CA 1.551 57.349 55.803 -0.008 0.000 0.845 331 Q CB -0.476 28.261 28.738 -0.002 0.000 0.913 331 Q HN 0.637 nan 8.270 nan 0.000 0.420 332 E N 0.565 120.762 120.200 -0.006 0.000 2.489 332 E HA 0.025 4.375 4.350 0.000 0.000 0.193 332 E C -0.244 176.355 176.600 -0.001 0.000 1.057 332 E CA -0.185 56.215 56.400 0.000 0.000 0.866 332 E CB 0.115 29.819 29.700 0.007 0.000 0.916 332 E HN 0.239 nan 8.360 nan 0.000 0.500 333 K N 0.654 121.050 120.400 -0.007 0.000 3.088 333 K HA -0.262 4.058 4.320 0.000 0.000 0.273 333 K C -0.439 176.164 176.600 0.005 0.000 1.111 333 K CA 1.145 57.430 56.287 -0.004 0.000 0.803 333 K CB -1.861 30.638 32.500 -0.001 0.000 1.226 333 K HN 0.293 nan 8.250 nan 0.000 0.485 334 K N -2.289 118.111 120.400 -0.001 0.000 2.579 334 K HA 0.729 5.049 4.320 0.000 0.000 0.284 334 K C 0.303 176.900 176.600 -0.006 0.000 0.990 334 K CA -0.674 55.616 56.287 0.005 0.000 0.880 334 K CB 2.265 34.770 32.500 0.009 0.000 1.488 334 K HN 0.062 nan 8.250 nan 0.000 0.425 335 G N 0.033 108.840 108.800 0.011 0.000 1.894 335 G HA2 0.068 4.028 3.960 0.000 0.000 0.076 335 G HA3 0.068 4.028 3.960 0.000 0.000 0.076 335 G C -1.711 173.262 174.900 0.122 0.000 0.954 335 G CA 0.013 45.146 45.100 0.055 0.000 1.214 335 G HN 1.220 nan 8.290 nan 0.000 0.409 336 Y N -0.551 119.789 120.300 0.066 0.000 2.670 336 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 336 Y C -0.727 175.287 175.900 0.190 0.000 1.185 336 Y CA -1.725 56.413 58.100 0.064 0.000 1.053 336 Y CB 0.702 39.170 38.460 0.013 0.000 1.298 336 Y HN 1.292 nan 8.280 nan 0.000 0.459 337 F N -0.665 119.416 119.950 0.218 0.000 2.598 337 F HA 0.770 5.297 4.527 0.000 0.000 0.327 337 F C -0.855 175.166 175.800 0.369 0.000 1.057 337 F CA -1.224 56.883 58.000 0.178 0.000 0.957 337 F CB 2.225 41.297 39.000 0.120 0.000 1.278 337 F HN 0.700 nan 8.300 nan 0.000 0.484 338 E N 1.548 121.958 120.200 0.350 0.000 2.129 338 E HA 0.123 4.473 4.350 0.000 0.000 0.268 338 E C -1.658 175.066 176.600 0.207 0.000 0.900 338 E CA -0.734 55.791 56.400 0.209 0.000 0.755 338 E CB 1.035 30.843 29.700 0.180 0.000 1.117 338 E HN 0.684 nan 8.360 nan 0.000 0.410 339 D N 4.131 124.629 120.400 0.162 0.000 2.352 339 D HA 0.080 4.720 4.640 0.000 0.000 0.245 339 D C 0.333 176.661 176.300 0.047 0.000 1.224 339 D CA -0.048 54.065 54.000 0.189 0.000 0.879 339 D CB 0.561 41.522 40.800 0.269 0.000 1.057 339 D HN 0.464 nan 8.370 nan 0.000 0.491 340 R N 2.847 123.321 120.500 -0.042 0.000 2.335 340 R HA 0.160 4.500 4.340 0.000 0.000 0.223 340 R C 1.458 177.800 176.300 0.069 0.000 0.940 340 R CA 0.042 56.028 56.100 -0.191 0.000 1.086 340 R CB 0.587 30.660 30.300 -0.377 0.000 1.073 340 R HN 0.259 nan 8.270 nan 0.000 0.504 341 R N 0.592 121.186 120.500 0.156 0.000 2.140 341 R HA 0.069 4.409 4.340 0.000 0.000 0.213 341 R C -1.701 174.735 176.300 0.226 0.000 1.059 341 R CA -0.050 56.206 56.100 0.260 0.000 1.000 341 R CB -0.857 29.703 30.300 0.433 0.000 0.910 341 R HN 0.114 nan 8.270 nan 0.000 0.455 342 P HA -0.021 nan 4.420 nan 0.000 0.268 342 P C -0.311 176.954 177.300 -0.059 0.000 1.204 342 P CA 0.356 63.320 63.100 -0.227 0.000 0.768 342 P CB 1.204 32.552 31.700 -0.587 0.000 0.842 343 S N 2.700 118.389 115.700 -0.019 0.000 2.585 343 S HA 0.289 4.759 4.470 0.000 0.000 0.273 343 S C 1.600 176.150 174.600 -0.085 0.000 1.339 343 S CA 0.062 58.255 58.200 -0.012 0.000 1.028 343 S CB 0.126 63.340 63.200 0.023 0.000 0.906 343 S HN 0.439 nan 8.310 nan 0.000 0.528 344 A N 3.071 125.852 122.820 -0.065 0.000 2.076 344 A HA -0.107 4.213 4.320 0.000 0.000 0.220 344 A C 1.631 179.116 177.584 -0.165 0.000 1.160 344 A CA 1.698 53.668 52.037 -0.112 0.000 0.653 344 A CB -0.761 18.235 19.000 -0.007 0.000 0.801 344 A HN 0.958 nan 8.150 nan 0.000 0.455 345 N N -0.112 118.545 118.700 -0.072 0.000 2.214 345 N HA 0.037 4.777 4.740 0.000 0.000 0.214 345 N C 0.448 175.901 175.510 -0.096 0.000 1.132 345 N CA 0.352 53.370 53.050 -0.055 0.000 0.856 345 N CB -1.643 36.900 38.487 0.094 0.000 1.020 345 N HN 0.529 nan 8.380 nan 0.000 0.509 346 C N -0.277 118.932 119.300 -0.153 0.000 2.745 346 C HA 0.344 4.804 4.460 0.000 0.000 0.387 346 C C 0.596 175.472 174.990 -0.189 0.000 1.312 346 C CA -1.225 57.717 59.018 -0.126 0.000 2.204 346 C CB 0.113 27.751 27.740 -0.170 0.000 2.686 346 C HN 0.361 nan 8.230 nan 0.000 0.705 347 D N 2.930 123.311 120.400 -0.032 0.000 2.295 347 D HA 0.292 4.932 4.640 0.000 0.000 0.248 347 D C -1.027 175.203 176.300 -0.116 0.000 1.154 347 D CA -2.093 51.940 54.000 0.055 0.000 0.857 347 D CB 1.458 42.466 40.800 0.347 0.000 1.117 347 D HN 0.446 nan 8.370 nan 0.000 0.468 348 P HA -0.138 nan 4.420 nan 0.000 0.218 348 P C 1.629 178.801 177.300 -0.213 0.000 1.149 348 P CA 0.932 63.786 63.100 -0.410 0.000 0.817 348 P CB 0.004 31.337 31.700 -0.613 0.000 0.785 349 F N 0.731 120.739 119.950 0.097 0.000 2.091 349 F HA -0.191 4.336 4.527 0.000 0.000 0.299 349 F C 2.944 178.770 175.800 0.043 0.000 1.103 349 F CA 1.383 59.441 58.000 0.097 0.000 1.228 349 F CB -1.096 38.026 39.000 0.203 0.000 0.984 349 F HN 0.005 nan 8.300 nan 0.000 0.477 350 S N 0.017 115.864 115.700 0.246 0.000 2.382 350 S HA -0.128 4.342 4.470 0.000 0.000 0.228 350 S C 2.017 176.681 174.600 0.107 0.000 1.027 350 S CA 1.223 59.516 58.200 0.155 0.000 0.991 350 S CB -0.469 62.815 63.200 0.139 0.000 0.823 350 S HN 0.108 nan 8.310 nan 0.000 0.469 351 V N 1.869 121.798 119.914 0.026 0.000 2.323 351 V HA -0.105 4.015 4.120 0.000 0.000 0.244 351 V C 2.921 178.982 176.094 -0.054 0.000 1.041 351 V CA 2.069 64.361 62.300 -0.014 0.000 1.025 351 V CB -1.401 30.243 31.823 -0.298 0.000 0.656 351 V HN 0.814 nan 8.190 nan 0.000 0.451 352 T N -1.544 112.864 114.554 -0.243 0.000 2.737 352 T HA -0.256 4.094 4.350 0.000 0.000 0.265 352 T C 1.756 176.388 174.700 -0.113 0.000 1.038 352 T CA 1.709 63.511 62.100 -0.497 0.000 1.144 352 T CB -0.380 67.944 68.868 -0.907 0.000 0.866 352 T HN 0.562 nan 8.240 nan 0.000 0.434 353 E N 1.746 121.959 120.200 0.021 0.000 2.033 353 E HA -0.182 4.168 4.350 0.000 0.000 0.199 353 E C 2.541 179.230 176.600 0.148 0.000 1.011 353 E CA 1.261 57.724 56.400 0.106 0.000 0.815 353 E CB -0.540 29.234 29.700 0.124 0.000 0.755 353 E HN 0.601 nan 8.360 nan 0.000 0.451 354 A N 0.948 123.861 122.820 0.156 0.000 1.948 354 A HA -0.199 4.121 4.320 0.000 0.000 0.220 354 A C 2.226 179.996 177.584 0.310 0.000 1.177 354 A CA 1.391 53.534 52.037 0.176 0.000 0.636 354 A CB -0.676 18.317 19.000 -0.011 0.000 0.815 354 A HN 0.342 nan 8.150 nan 0.000 0.449 355 L N -0.613 120.796 121.223 0.310 0.000 2.027 355 L HA -0.155 4.185 4.340 0.000 0.000 0.206 355 L C 2.442 179.443 176.870 0.218 0.000 1.074 355 L CA 0.702 55.719 54.840 0.295 0.000 0.745 355 L CB -0.434 41.620 42.059 -0.008 0.000 0.898 355 L HN 0.305 nan 8.230 nan 0.000 0.433 356 I N 0.036 120.707 120.570 0.169 0.000 2.127 356 I HA -0.291 3.879 4.170 0.000 0.000 0.241 356 I C 2.697 178.948 176.117 0.224 0.000 1.075 356 I CA 1.555 62.990 61.300 0.225 0.000 1.334 356 I CB -1.193 36.932 38.000 0.208 0.000 1.040 356 I HN 0.269 nan 8.210 nan 0.000 0.405 357 R N -0.119 120.505 120.500 0.206 0.000 2.096 357 R HA -0.174 4.166 4.340 0.000 0.000 0.240 357 R C 2.271 178.690 176.300 0.198 0.000 1.139 357 R CA 2.180 58.398 56.100 0.197 0.000 0.952 357 R CB -0.564 29.852 30.300 0.193 0.000 0.854 357 R HN 0.376 nan 8.270 nan 0.000 0.436 358 T N -0.531 114.170 114.554 0.246 0.000 2.851 358 T HA -0.069 4.281 4.350 0.000 0.000 0.262 358 T C 1.865 176.704 174.700 0.232 0.000 1.043 358 T CA 0.989 63.235 62.100 0.243 0.000 1.140 358 T CB -0.007 69.104 68.868 0.405 0.000 0.872 358 T HN 0.357 nan 8.240 nan 0.000 0.446 359 C N 0.189 119.670 119.300 0.302 0.000 2.590 359 C HA 0.360 4.820 4.460 0.000 0.000 0.272 359 C C 2.118 177.270 174.990 0.271 0.000 1.338 359 C CA -0.055 59.156 59.018 0.321 0.000 1.746 359 C CB -0.658 27.401 27.740 0.532 0.000 2.020 359 C HN 0.362 nan 8.230 nan 0.000 0.531 360 L N -0.849 120.525 121.223 0.252 0.000 2.624 360 L HA 0.342 4.682 4.340 0.000 0.000 0.222 360 L C 1.478 178.430 176.870 0.137 0.000 1.046 360 L CA 1.308 56.266 54.840 0.196 0.000 0.872 360 L CB -0.283 41.908 42.059 0.219 0.000 1.190 360 L HN 0.146 nan 8.230 nan 0.000 0.487 361 L N -0.459 120.848 121.223 0.141 0.000 2.741 361 L HA 0.222 4.562 4.340 0.000 0.000 0.237 361 L C 0.038 176.977 176.870 0.114 0.000 1.178 361 L CA -0.123 54.789 54.840 0.120 0.000 0.973 361 L CB -0.718 41.423 42.059 0.137 0.000 1.255 361 L HN 0.317 nan 8.230 nan 0.000 0.498 362 N N 0.904 119.672 118.700 0.113 0.000 2.693 362 N HA -0.224 4.516 4.740 0.000 0.000 0.250 362 N C -0.198 175.369 175.510 0.096 0.000 1.033 362 N CA 0.475 53.580 53.050 0.090 0.000 0.747 362 N CB -0.885 37.637 38.487 0.057 0.000 0.964 362 N HN 0.569 nan 8.380 nan 0.000 0.540 363 E N 0.188 120.475 120.200 0.146 0.000 2.408 363 E HA 0.244 4.594 4.350 0.000 0.000 0.259 363 E C 0.720 177.406 176.600 0.144 0.000 1.110 363 E CA 0.524 57.071 56.400 0.245 0.000 0.929 363 E CB 0.680 30.578 29.700 0.331 0.000 0.971 363 E HN 0.372 nan 8.360 nan 0.000 0.438 364 T N -1.745 112.923 114.554 0.190 0.000 2.778 364 T HA 0.744 5.094 4.350 0.000 0.000 0.293 364 T C 0.262 174.936 174.700 -0.042 0.000 1.144 364 T CA -0.463 61.656 62.100 0.031 0.000 1.010 364 T CB 1.786 70.681 68.868 0.045 0.000 1.325 364 T HN 0.843 nan 8.240 nan 0.000 0.515 365 G N 0.116 108.868 108.800 -0.081 0.000 2.549 365 G HA2 0.045 4.005 3.960 0.000 0.000 0.404 365 G HA3 0.045 4.005 3.960 0.000 0.000 0.404 365 G C -0.839 173.993 174.900 -0.113 0.000 1.292 365 G CA 0.011 45.041 45.100 -0.118 0.000 0.935 365 G HN 0.748 nan 8.290 nan 0.000 0.512 366 D N 0.702 121.061 120.400 -0.068 0.000 2.395 366 D HA 0.320 4.960 4.640 0.000 0.000 0.213 366 D C 0.648 177.013 176.300 0.108 0.000 1.110 366 D CA 0.770 54.800 54.000 0.050 0.000 0.835 366 D CB 0.977 41.800 40.800 0.038 0.000 0.965 366 D HN 0.529 nan 8.370 nan 0.000 0.505 367 E N 0.580 120.774 120.200 -0.012 0.000 2.352 367 E HA 0.271 4.621 4.350 0.000 0.000 0.280 367 E C -2.579 173.985 176.600 -0.059 0.000 0.930 367 E CA -1.924 54.500 56.400 0.040 0.000 0.765 367 E CB 2.565 32.246 29.700 -0.031 0.000 1.219 367 E HN -0.209 nan 8.360 nan 0.000 0.434 368 P HA 0.052 nan 4.420 nan 0.000 0.267 368 P C -0.666 176.661 177.300 0.045 0.000 1.209 368 P CA 0.144 63.313 63.100 0.115 0.000 0.763 368 P CB 0.083 31.915 31.700 0.219 0.000 0.816 369 F N 1.790 121.783 119.950 0.071 0.000 2.602 369 F HA 0.017 4.544 4.527 0.000 0.000 0.367 369 F C 1.680 177.478 175.800 -0.004 0.000 1.126 369 F CA 0.827 58.796 58.000 -0.052 0.000 1.321 369 F CB 0.253 39.121 39.000 -0.219 0.000 1.094 369 F HN 0.307 nan 8.300 nan 0.000 0.594 370 Q N 1.853 121.721 119.800 0.113 0.000 2.205 370 Q HA 0.471 4.811 4.340 0.000 0.000 0.249 370 Q C -1.113 174.869 176.000 -0.030 0.000 0.948 370 Q CA -0.488 55.400 55.803 0.142 0.000 0.895 370 Q CB 1.721 30.524 28.738 0.108 0.000 1.249 370 Q HN 0.600 nan 8.270 nan 0.000 0.458 371 Y N -0.883 119.472 120.300 0.091 0.000 3.323 371 Y HA 0.462 5.012 4.550 0.000 0.000 0.285 371 Y C -0.259 175.666 175.900 0.042 0.000 1.897 371 Y CA -0.928 57.208 58.100 0.060 0.000 0.959 371 Y CB 0.824 39.314 38.460 0.050 0.000 1.453 371 Y HN 0.288 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.551 120.400 0.252 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.130 0.000 0.838 372 K CB 0.000 32.556 32.500 0.093 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543