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_N 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 0.000 174.748 174.700 0.080 0.000 1.109 3 T CA 0.000 62.197 62.100 0.162 0.000 1.349 3 T CB 0.000 68.953 68.868 0.141 0.000 0.612 4 S N 1.732 117.394 115.700 -0.065 0.000 2.568 4 S HA 0.622 5.092 4.470 0.000 0.000 0.282 4 S C 1.826 176.356 174.600 -0.118 0.000 1.338 4 S CA 0.088 58.240 58.200 -0.080 0.000 1.045 4 S CB 1.076 64.213 63.200 -0.105 0.000 0.873 4 S HN 0.824 nan 8.310 nan 0.000 0.516 5 A N 3.564 126.391 122.820 0.012 0.000 1.902 5 A HA -0.012 4.308 4.320 0.000 0.000 0.217 5 A C 2.391 179.981 177.584 0.010 0.000 1.181 5 A CA 1.882 53.981 52.037 0.103 0.000 0.623 5 A CB -1.450 17.590 19.000 0.067 0.000 0.818 5 A HN 0.990 nan 8.150 nan 0.000 0.443 6 S N 0.701 116.363 115.700 -0.062 0.000 2.402 6 S HA -0.148 4.322 4.470 0.000 0.000 0.229 6 S C 2.157 176.678 174.600 -0.133 0.000 1.021 6 S CA 1.455 59.606 58.200 -0.081 0.000 0.974 6 S CB -0.508 62.636 63.200 -0.093 0.000 0.800 6 S HN 0.908 nan 8.310 nan 0.000 0.484 7 S N 1.737 117.298 115.700 -0.232 0.000 2.469 7 S HA -0.134 4.336 4.470 0.000 0.000 0.238 7 S C 1.292 175.713 174.600 -0.298 0.000 0.998 7 S CA 0.760 58.785 58.200 -0.290 0.000 0.957 7 S CB -0.633 62.371 63.200 -0.327 0.000 0.764 7 S HN 0.631 nan 8.310 nan 0.000 0.514 8 H N 0.689 119.750 119.070 -0.015 0.000 2.539 8 H HA 0.401 4.957 4.556 0.000 0.000 0.267 8 H C 0.593 175.913 175.328 -0.013 0.000 0.982 8 H CA -0.185 55.859 56.048 -0.007 0.000 1.146 8 H CB -0.196 29.566 29.762 -0.000 0.000 1.382 8 H HN 0.396 nan 8.280 nan 0.000 0.577 9 L N 1.619 122.869 121.223 0.045 0.000 2.467 9 L HA -0.017 4.323 4.340 0.000 0.000 0.270 9 L C 1.327 178.206 176.870 0.014 0.000 1.205 9 L CA -0.132 54.721 54.840 0.022 0.000 0.828 9 L CB 0.364 42.416 42.059 -0.011 0.000 1.101 9 L HN 0.131 nan 8.230 nan 0.000 0.479 10 N N 2.018 120.730 118.700 0.019 0.000 2.416 10 N HA -0.044 4.696 4.740 0.000 0.000 0.271 10 N C 0.497 176.011 175.510 0.008 0.000 1.245 10 N CA -0.006 53.055 53.050 0.018 0.000 0.940 10 N CB 0.832 39.335 38.487 0.026 0.000 1.175 10 N HN 0.432 nan 8.380 nan 0.000 0.483 11 K N 2.900 123.295 120.400 -0.008 0.000 2.288 11 K HA -0.000 4.320 4.320 0.000 0.000 0.201 11 K C 1.722 178.318 176.600 -0.007 0.000 1.048 11 K CA 0.565 56.837 56.287 -0.026 0.000 0.956 11 K CB -0.515 31.949 32.500 -0.061 0.000 0.746 11 K HN 0.660 nan 8.250 nan 0.000 0.461 12 G N 1.478 110.280 108.800 0.003 0.000 2.442 12 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 12 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 12 G C 1.663 176.580 174.900 0.028 0.000 1.141 12 G CA 0.462 45.566 45.100 0.008 0.000 0.763 12 G HN 0.222 nan 8.290 nan 0.000 0.554 13 I N 0.156 120.756 120.570 0.050 0.000 2.179 13 I HA -0.153 4.017 4.170 0.000 0.000 0.242 13 I C 2.770 179.006 176.117 0.197 0.000 1.088 13 I CA 1.303 62.669 61.300 0.110 0.000 1.357 13 I CB -0.190 37.884 38.000 0.123 0.000 1.051 13 I HN 0.143 nan 8.210 nan 0.000 0.409 14 K N 0.529 121.003 120.400 0.123 0.000 2.032 14 K HA -0.305 4.015 4.320 0.000 0.000 0.209 14 K C 2.235 178.910 176.600 0.125 0.000 1.048 14 K CA 1.830 58.187 56.287 0.117 0.000 0.927 14 K CB -0.123 32.389 32.500 0.020 0.000 0.712 14 K HN 0.096 nan 8.250 nan 0.000 0.441 15 Q N 0.884 120.719 119.800 0.059 0.000 2.112 15 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 15 Q C 1.982 178.000 176.000 0.029 0.000 0.987 15 Q CA 1.656 57.478 55.803 0.031 0.000 0.858 15 Q CB -0.544 28.195 28.738 0.003 0.000 0.905 15 Q HN 0.205 nan 8.270 nan 0.000 0.420 16 V N -0.104 119.817 119.914 0.012 0.000 2.282 16 V HA -0.301 3.819 4.120 0.000 0.000 0.249 16 V C 1.905 177.943 176.094 -0.094 0.000 1.057 16 V CA 2.171 64.425 62.300 -0.078 0.000 1.032 16 V CB -0.695 31.024 31.823 -0.173 0.000 0.645 16 V HN 0.407 nan 8.190 nan 0.000 0.447 17 Y N -1.856 118.439 120.300 -0.007 0.000 2.242 17 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 17 Y C 2.457 178.356 175.900 -0.001 0.000 1.137 17 Y CA 1.016 59.114 58.100 -0.003 0.000 1.181 17 Y CB -0.318 38.140 38.460 -0.003 0.000 0.989 17 Y HN 0.148 nan 8.280 nan 0.000 0.527 18 M N -0.485 119.203 119.600 0.148 0.000 2.557 18 M HA -0.063 4.417 4.480 0.000 0.000 0.259 18 M C 1.410 177.740 176.300 0.049 0.000 1.086 18 M CA 1.053 56.404 55.300 0.085 0.000 1.096 18 M CB -1.128 31.506 32.600 0.057 0.000 1.424 18 M HN 0.254 nan 8.290 nan 0.000 0.488 19 S N -0.875 114.844 115.700 0.031 0.000 2.574 19 S HA 0.350 4.820 4.470 0.000 0.000 0.242 19 S C 0.377 174.981 174.600 0.007 0.000 0.982 19 S CA -0.512 57.695 58.200 0.011 0.000 0.977 19 S CB -0.374 62.824 63.200 -0.004 0.000 0.814 19 S HN 0.306 nan 8.310 nan 0.000 0.464 20 L N 2.548 123.783 121.223 0.021 0.000 2.367 20 L HA 0.363 4.703 4.340 0.000 0.000 0.275 20 L C -2.272 174.614 176.870 0.026 0.000 1.129 20 L CA -1.944 52.907 54.840 0.019 0.000 0.839 20 L CB -0.030 42.052 42.059 0.038 0.000 1.133 20 L HN 0.040 nan 8.230 nan 0.000 0.453 21 P HA -0.016 nan 4.420 nan 0.000 0.267 21 P C 0.008 177.325 177.300 0.027 0.000 1.209 21 P CA -0.188 62.925 63.100 0.021 0.000 0.763 21 P CB 0.560 32.269 31.700 0.015 0.000 0.816 22 Q N 2.810 122.629 119.800 0.031 0.000 2.354 22 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 22 Q C 0.794 176.812 176.000 0.030 0.000 0.933 22 Q CA 0.680 56.505 55.803 0.036 0.000 0.901 22 Q CB -0.063 28.700 28.738 0.043 0.000 1.007 22 Q HN 0.531 nan 8.270 nan 0.000 0.495 23 G N 1.022 109.837 108.800 0.025 0.000 2.548 23 G HA2 -0.282 3.678 3.960 0.000 0.000 0.208 23 G HA3 -0.282 3.678 3.960 0.000 0.000 0.208 23 G C -0.274 174.638 174.900 0.020 0.000 1.308 23 G CA -0.033 45.079 45.100 0.021 0.000 0.924 23 G HN 0.276 nan 8.290 nan 0.000 0.540 24 E N 0.498 120.707 120.200 0.016 0.000 2.158 24 E HA 0.034 4.384 4.350 0.000 0.000 0.191 24 E C 1.089 177.698 176.600 0.016 0.000 0.982 24 E CA 0.711 57.119 56.400 0.014 0.000 0.823 24 E CB -0.013 29.693 29.700 0.010 0.000 0.766 24 E HN 0.351 nan 8.360 nan 0.000 0.468 25 K N 1.112 121.522 120.400 0.017 0.000 2.336 25 K HA 0.182 4.502 4.320 0.000 0.000 0.262 25 K C -0.170 176.446 176.600 0.026 0.000 0.992 25 K CA 0.092 56.389 56.287 0.018 0.000 0.927 25 K CB 1.238 33.748 32.500 0.017 0.000 0.956 25 K HN -0.132 nan 8.250 nan 0.000 0.495 26 V N 1.766 121.697 119.914 0.028 0.000 2.841 26 V HA 0.177 4.298 4.120 0.000 0.000 0.310 26 V C -0.573 175.552 176.094 0.051 0.000 1.090 26 V CA -0.950 61.374 62.300 0.041 0.000 0.930 26 V CB 2.136 33.981 31.823 0.037 0.000 1.014 26 V HN 0.627 nan 8.190 nan 0.000 0.425 27 Q N 2.331 122.175 119.800 0.073 0.000 2.257 27 Q HA 0.771 5.111 4.340 0.000 0.000 0.255 27 Q C -0.399 175.677 176.000 0.126 0.000 0.920 27 Q CA -0.452 55.409 55.803 0.097 0.000 0.927 27 Q CB 2.183 30.985 28.738 0.108 0.000 1.229 27 Q HN 0.896 nan 8.270 nan 0.000 0.433 28 A N 3.255 126.172 122.820 0.161 0.000 2.319 28 A HA 0.563 4.883 4.320 0.000 0.000 0.310 28 A C -0.923 176.873 177.584 0.354 0.000 1.152 28 A CA -0.658 51.513 52.037 0.224 0.000 0.783 28 A CB 0.910 20.055 19.000 0.241 0.000 1.184 28 A HN 0.837 nan 8.150 nan 0.000 0.474 29 M N 3.395 123.181 119.600 0.310 0.000 2.063 29 M HA 0.511 4.991 4.480 0.000 0.000 0.348 29 M C -1.743 174.778 176.300 0.368 0.000 1.180 29 M CA -0.343 55.168 55.300 0.352 0.000 1.059 29 M CB 0.250 33.003 32.600 0.256 0.000 1.544 29 M HN 0.647 nan 8.290 nan 0.000 0.447 30 Y N 5.354 125.833 120.300 0.299 0.000 2.304 30 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 30 Y C -0.214 175.838 175.900 0.253 0.000 1.123 30 Y CA -0.367 57.923 58.100 0.317 0.000 1.218 30 Y CB 0.749 39.482 38.460 0.454 0.000 1.207 30 Y HN 0.549 nan 8.280 nan 0.000 0.495 31 I N 3.619 124.362 120.570 0.288 0.000 2.509 31 I HA 0.442 4.612 4.170 0.000 0.000 0.293 31 I C -0.977 175.358 176.117 0.362 0.000 1.020 31 I CA -0.679 60.654 61.300 0.054 0.000 1.088 31 I CB 1.525 39.362 38.000 -0.272 0.000 1.267 31 I HN 0.763 nan 8.210 nan 0.000 0.430 32 W N 5.286 126.547 121.300 -0.065 0.000 3.018 32 W HA 0.764 5.424 4.660 -0.000 0.000 0.352 32 W C -2.149 174.297 176.519 -0.122 0.000 1.230 32 W CA -1.034 56.247 57.345 -0.107 0.000 1.162 32 W CB 0.412 29.757 29.460 -0.192 0.000 1.483 32 W HN 0.077 nan 8.180 nan 0.000 0.584 33 I N 2.976 123.575 120.570 0.049 0.000 2.331 33 I HA 0.097 4.267 4.170 0.000 0.000 0.292 33 I C 0.471 176.615 176.117 0.044 0.000 0.998 33 I CA -0.536 60.688 61.300 -0.127 0.000 1.267 33 I CB 0.478 38.298 38.000 -0.301 0.000 1.386 33 I HN 0.364 nan 8.210 nan 0.000 0.476 34 D N 4.385 124.771 120.400 -0.023 0.000 2.405 34 D HA -0.075 4.565 4.640 0.000 0.000 0.232 34 D C 1.367 177.772 176.300 0.176 0.000 1.240 34 D CA 0.633 54.686 54.000 0.089 0.000 0.881 34 D CB 0.976 41.842 40.800 0.111 0.000 1.222 34 D HN 0.776 nan 8.370 nan 0.000 0.482 35 G N 0.115 109.067 108.800 0.254 0.000 2.535 35 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 35 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 35 G C 1.318 176.332 174.900 0.189 0.000 1.122 35 G CA 1.369 46.618 45.100 0.248 0.000 0.769 35 G HN 0.581 nan 8.290 nan 0.000 0.549 36 T N -2.867 111.798 114.554 0.186 0.000 3.081 36 T HA 0.330 4.680 4.350 0.000 0.000 0.255 36 T C 2.087 176.858 174.700 0.118 0.000 1.113 36 T CA 0.929 63.088 62.100 0.099 0.000 1.082 36 T CB 0.046 68.965 68.868 0.086 0.000 0.939 36 T HN 1.153 nan 8.240 nan 0.000 0.506 37 G N 1.376 110.263 108.800 0.144 0.000 2.175 37 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 37 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 37 G C 0.630 175.705 174.900 0.291 0.000 0.979 37 G CA 0.734 45.944 45.100 0.184 0.000 0.663 37 G HN 0.607 nan 8.290 nan 0.000 0.533 38 E N -0.868 119.491 120.200 0.264 0.000 2.414 38 E HA 0.263 4.613 4.350 0.000 0.000 0.208 38 E C 1.561 178.378 176.600 0.361 0.000 0.820 38 E CA 0.210 56.822 56.400 0.353 0.000 1.143 38 E CB 0.611 30.451 29.700 0.235 0.000 1.150 38 E HN 0.434 nan 8.360 nan 0.000 0.540 39 G N 1.244 110.170 108.800 0.209 0.000 2.451 39 G HA2 0.576 4.536 3.960 0.000 0.000 0.303 39 G HA3 0.576 4.536 3.960 0.000 0.000 0.303 39 G C -0.674 174.262 174.900 0.060 0.000 1.166 39 G CA -0.449 44.730 45.100 0.132 0.000 0.884 39 G HN -0.081 nan 8.290 nan 0.000 0.514 40 L N 0.972 122.213 121.223 0.031 0.000 2.342 40 L HA 0.643 4.983 4.340 0.000 0.000 0.271 40 L C 0.066 176.772 176.870 -0.274 0.000 1.008 40 L CA -1.092 53.716 54.840 -0.054 0.000 0.818 40 L CB 2.004 44.213 42.059 0.249 0.000 1.296 40 L HN 0.347 nan 8.230 nan 0.000 0.427 41 R N 1.153 121.229 120.500 -0.706 0.000 2.892 41 R HA 0.830 5.170 4.340 0.000 0.000 0.265 41 R C -1.003 174.640 176.300 -1.096 0.000 1.025 41 R CA -0.593 54.874 56.100 -1.056 0.000 0.982 41 R CB 1.989 31.221 30.300 -1.780 0.000 1.185 41 R HN 0.897 nan 8.270 nan 0.000 0.484 42 C N -1.343 117.494 119.300 -0.771 0.000 3.312 42 C HA 0.769 5.229 4.460 0.000 0.000 0.332 42 C C -1.212 173.748 174.990 -0.050 0.000 1.340 42 C CA -1.046 57.762 59.018 -0.350 0.000 1.265 42 C CB 2.158 29.843 27.740 -0.091 0.000 1.563 42 C HN 0.950 nan 8.230 nan 0.000 0.471 43 K N 0.277 120.790 120.400 0.188 0.000 2.533 43 K HA 0.855 5.175 4.320 0.000 0.000 0.284 43 K C -1.363 175.464 176.600 0.379 0.000 1.025 43 K CA -0.297 56.106 56.287 0.194 0.000 0.900 43 K CB 1.785 34.316 32.500 0.052 0.000 1.519 43 K HN 0.697 nan 8.250 nan 0.000 0.432 44 T N 1.124 115.915 114.554 0.396 0.000 2.886 44 T HA 0.476 4.826 4.350 0.000 0.000 0.292 44 T C -1.205 173.713 174.700 0.363 0.000 1.012 44 T CA -0.931 61.400 62.100 0.384 0.000 0.982 44 T CB 1.143 70.153 68.868 0.236 0.000 1.018 44 T HN 0.658 nan 8.240 nan 0.000 0.451 45 R N 0.751 121.353 120.500 0.170 0.000 2.750 45 R HA 0.748 5.088 4.340 0.000 0.000 0.281 45 R C -0.965 175.311 176.300 -0.041 0.000 0.972 45 R CA -0.857 55.183 56.100 -0.101 0.000 0.912 45 R CB 0.833 30.724 30.300 -0.681 0.000 1.187 45 R HN 0.426 nan 8.270 nan 0.000 0.464 46 T N 3.040 117.563 114.554 -0.051 0.000 2.897 46 T HA 0.369 4.719 4.350 0.000 0.000 0.294 46 T C 0.188 174.859 174.700 -0.049 0.000 1.004 46 T CA -0.398 61.688 62.100 -0.022 0.000 1.106 46 T CB 0.584 69.444 68.868 -0.013 0.000 0.949 46 T HN 0.305 nan 8.240 nan 0.000 0.520 47 L N 1.537 122.750 121.223 -0.016 0.000 2.323 47 L HA 0.456 4.796 4.340 0.000 0.000 0.265 47 L C 0.698 177.562 176.870 -0.009 0.000 1.012 47 L CA -0.986 53.842 54.840 -0.019 0.000 0.820 47 L CB 1.728 43.789 42.059 0.002 0.000 1.334 47 L HN 0.549 nan 8.230 nan 0.000 0.427 48 D N -0.018 120.375 120.400 -0.012 0.000 2.323 48 D HA 0.023 4.663 4.640 0.000 0.000 0.209 48 D C 0.299 176.599 176.300 -0.000 0.000 0.973 48 D CA 0.713 54.708 54.000 -0.007 0.000 0.874 48 D CB 0.602 41.395 40.800 -0.012 0.000 0.930 48 D HN 0.583 nan 8.370 nan 0.000 0.521 49 S N -1.137 114.564 115.700 0.002 0.000 2.615 49 S HA 0.161 4.631 4.470 0.000 0.000 0.268 49 S C -0.834 173.771 174.600 0.008 0.000 1.146 49 S CA -1.076 57.127 58.200 0.006 0.000 0.818 49 S CB 2.227 65.428 63.200 0.002 0.000 1.111 49 S HN -0.029 nan 8.310 nan 0.000 0.465 50 E N 2.442 122.648 120.200 0.010 0.000 2.328 50 E HA 0.253 4.603 4.350 0.000 0.000 0.265 50 E C -1.982 174.620 176.600 0.004 0.000 1.057 50 E CA -1.557 54.850 56.400 0.011 0.000 0.916 50 E CB 0.232 29.938 29.700 0.011 0.000 0.993 50 E HN 0.392 nan 8.360 nan 0.000 0.446 51 P HA 0.010 nan 4.420 nan 0.000 0.268 51 P C -0.277 177.016 177.300 -0.012 0.000 1.205 51 P CA -0.133 62.965 63.100 -0.004 0.000 0.771 51 P CB 1.142 32.840 31.700 -0.003 0.000 0.858 52 K N 1.091 121.483 120.400 -0.014 0.000 2.379 52 K HA 0.291 4.611 4.320 0.000 0.000 0.194 52 K C 0.607 177.190 176.600 -0.028 0.000 1.031 52 K CA 0.305 56.581 56.287 -0.019 0.000 1.037 52 K CB -0.046 32.445 32.500 -0.015 0.000 0.824 52 K HN 0.771 nan 8.250 nan 0.000 0.516 53 G N -2.003 106.779 108.800 -0.030 0.000 2.547 53 G HA2 0.117 4.077 3.960 0.000 0.000 0.291 53 G HA3 0.117 4.077 3.960 0.000 0.000 0.291 53 G C -0.167 174.709 174.900 -0.039 0.000 1.471 53 G CA -0.287 44.788 45.100 -0.041 0.000 0.798 53 G HN -0.141 nan 8.290 nan 0.000 0.504 54 V N 0.252 120.135 119.914 -0.052 0.000 2.439 54 V HA -0.192 3.928 4.120 0.000 0.000 0.253 54 V C 2.514 178.596 176.094 -0.020 0.000 1.074 54 V CA 3.380 65.653 62.300 -0.046 0.000 1.076 54 V CB -0.491 31.302 31.823 -0.051 0.000 0.664 54 V HN 0.819 nan 8.190 nan 0.000 0.461 55 E N 0.263 120.455 120.200 -0.013 0.000 2.204 55 E HA -0.209 4.141 4.350 0.000 0.000 0.195 55 E C 1.954 178.554 176.600 0.001 0.000 0.990 55 E CA 1.557 57.955 56.400 -0.003 0.000 0.821 55 E CB -0.340 29.358 29.700 -0.004 0.000 0.750 55 E HN 0.755 nan 8.360 nan 0.000 0.477 56 E N 0.254 120.452 120.200 -0.004 0.000 2.511 56 E HA 0.035 4.385 4.350 0.000 0.000 0.196 56 E C -0.196 176.410 176.600 0.011 0.000 1.066 56 E CA -0.016 56.384 56.400 0.000 0.000 0.871 56 E CB 0.032 29.730 29.700 -0.004 0.000 0.863 56 E HN 0.259 nan 8.360 nan 0.000 0.520 57 L N 2.897 124.132 121.223 0.019 0.000 2.289 57 L HA 0.285 4.625 4.340 0.000 0.000 0.285 57 L C -1.949 174.977 176.870 0.094 0.000 1.049 57 L CA -2.269 52.603 54.840 0.053 0.000 0.804 57 L CB 0.458 42.532 42.059 0.024 0.000 1.195 57 L HN -0.141 nan 8.230 nan 0.000 0.428 58 P HA 0.053 nan 4.420 nan 0.000 0.268 58 P C -0.578 176.836 177.300 0.190 0.000 1.208 58 P CA -0.214 62.938 63.100 0.088 0.000 0.777 58 P CB 0.619 32.314 31.700 -0.009 0.000 0.875 59 E N 0.016 120.310 120.200 0.156 0.000 2.369 59 E HA 0.278 4.628 4.350 0.000 0.000 0.255 59 E C -0.651 176.117 176.600 0.282 0.000 1.172 59 E CA 0.048 56.590 56.400 0.237 0.000 0.932 59 E CB 0.531 30.332 29.700 0.168 0.000 1.040 59 E HN 0.437 nan 8.360 nan 0.000 0.454 60 W N 0.710 122.055 121.300 0.074 0.000 2.961 60 W HA 0.255 4.915 4.660 0.000 0.000 0.368 60 W C -1.546 174.932 176.519 -0.069 0.000 1.213 60 W CA -0.587 56.719 57.345 -0.065 0.000 1.173 60 W CB 0.891 30.148 29.460 -0.338 0.000 1.487 60 W HN 0.651 nan 8.180 nan 0.000 0.585 61 N N 1.071 119.683 118.700 -0.147 0.000 2.647 61 N HA 0.720 5.460 4.740 0.000 0.000 0.266 61 N C -1.401 173.751 175.510 -0.597 0.000 1.373 61 N CA -0.385 52.358 53.050 -0.512 0.000 0.807 61 N CB 2.891 41.035 38.487 -0.571 0.000 1.513 61 N HN 0.376 nan 8.380 nan 0.000 0.505 62 F N -2.350 117.198 119.950 -0.671 0.000 2.817 62 F HA 0.431 4.958 4.527 -0.000 0.000 0.317 62 F C -1.515 174.070 175.800 -0.357 0.000 1.168 62 F CA -1.140 56.541 58.000 -0.532 0.000 0.911 62 F CB 0.846 39.485 39.000 -0.600 0.000 1.337 62 F HN 0.261 nan 8.300 nan 0.000 0.464 63 D N 1.049 121.432 120.400 -0.027 0.000 2.393 63 D HA 0.256 4.896 4.640 0.000 0.000 0.232 63 D C 1.248 177.568 176.300 0.034 0.000 1.192 63 D CA 0.393 54.337 54.000 -0.093 0.000 0.882 63 D CB 1.358 42.134 40.800 -0.040 0.000 1.038 63 D HN 0.883 nan 8.370 nan 0.000 0.499 64 G N 2.413 111.092 108.800 -0.201 0.000 2.498 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 64 G C 1.419 176.345 174.900 0.045 0.000 1.119 64 G CA 0.981 46.077 45.100 -0.008 0.000 0.766 64 G HN 0.538 nan 8.290 nan 0.000 0.552 65 S N -0.272 115.422 115.700 -0.011 0.000 2.489 65 S HA 0.072 4.542 4.470 0.000 0.000 0.228 65 S C 2.018 176.591 174.600 -0.045 0.000 0.995 65 S CA 1.108 59.301 58.200 -0.013 0.000 0.934 65 S CB 0.045 63.229 63.200 -0.027 0.000 0.771 65 S HN 0.113 nan 8.310 nan 0.000 0.522 66 S N 1.521 117.196 115.700 -0.042 0.000 2.575 66 S HA 0.123 4.593 4.470 0.000 0.000 0.215 66 S C 1.102 175.557 174.600 -0.240 0.000 0.966 66 S CA 0.633 58.764 58.200 -0.116 0.000 0.911 66 S CB 0.231 63.398 63.200 -0.055 0.000 0.780 66 S HN 0.882 nan 8.310 nan 0.000 0.514 67 T N -1.597 112.856 114.554 -0.170 0.000 3.442 67 T HA 0.384 4.734 4.350 0.000 0.000 0.295 67 T C 0.222 174.848 174.700 -0.125 0.000 1.007 67 T CA -0.601 61.369 62.100 -0.216 0.000 0.962 67 T CB -1.126 67.817 68.868 0.125 0.000 1.187 67 T HN 0.198 nan 8.240 nan 0.000 0.490 68 F N 0.744 120.746 119.950 0.086 0.000 3.091 68 F HA -0.223 4.304 4.527 0.000 0.000 0.288 68 F C 1.066 176.915 175.800 0.081 0.000 0.907 68 F CA 0.317 58.356 58.000 0.067 0.000 1.028 68 F CB -2.295 36.735 39.000 0.051 0.000 1.022 68 F HN 0.402 nan 8.300 nan 0.000 0.665 69 Q N -0.675 119.244 119.800 0.198 0.000 2.140 69 Q HA 0.253 4.593 4.340 0.000 0.000 0.227 69 Q C 0.444 176.502 176.000 0.096 0.000 0.798 69 Q CA 0.530 56.431 55.803 0.163 0.000 0.987 69 Q CB 1.370 30.231 28.738 0.205 0.000 1.161 69 Q HN 0.460 nan 8.270 nan 0.000 0.480 70 S N -0.874 114.870 115.700 0.073 0.000 2.636 70 S HA 0.417 4.887 4.470 0.000 0.000 0.266 70 S C -1.647 172.970 174.600 0.028 0.000 1.147 70 S CA -0.963 57.262 58.200 0.042 0.000 0.815 70 S CB 1.310 64.514 63.200 0.007 0.000 1.119 70 S HN 0.044 nan 8.310 nan 0.000 0.470 71 E N 0.480 120.686 120.200 0.010 0.000 2.227 71 E HA 0.625 4.975 4.350 0.000 0.000 0.268 71 E C 1.444 178.024 176.600 -0.034 0.000 0.990 71 E CA -0.325 56.074 56.400 -0.002 0.000 0.856 71 E CB 0.425 30.127 29.700 0.003 0.000 1.159 71 E HN 0.903 nan 8.360 nan 0.000 0.401 72 G N 1.400 110.181 108.800 -0.031 0.000 3.665 72 G HA2 -0.471 3.489 3.960 0.000 0.000 0.251 72 G HA3 -0.471 3.489 3.960 0.000 0.000 0.251 72 G C 1.490 176.344 174.900 -0.077 0.000 0.940 72 G CA 2.345 47.417 45.100 -0.047 0.000 0.741 72 G HN 0.606 nan 8.290 nan 0.000 1.302 73 S N -0.021 115.623 115.700 -0.093 0.000 2.368 73 S HA -0.042 4.428 4.470 0.000 0.000 0.224 73 S C 1.363 175.850 174.600 -0.188 0.000 1.029 73 S CA 1.345 59.472 58.200 -0.121 0.000 0.988 73 S CB -0.081 63.052 63.200 -0.111 0.000 0.838 73 S HN 0.437 nan 8.310 nan 0.000 0.462 74 N N 1.849 120.386 118.700 -0.271 0.000 3.025 74 N HA 0.270 5.010 4.740 0.000 0.000 0.315 74 N C 0.483 175.820 175.510 -0.288 0.000 1.511 74 N CA 0.392 53.175 53.050 -0.445 0.000 1.097 74 N CB 0.990 38.851 38.487 -1.044 0.000 1.395 74 N HN 0.616 nan 8.380 nan 0.000 0.511 75 S N -1.041 114.547 115.700 -0.186 0.000 2.470 75 S HA -0.073 4.397 4.470 0.000 0.000 0.225 75 S C 0.625 175.105 174.600 -0.200 0.000 1.006 75 S CA -0.142 57.972 58.200 -0.144 0.000 0.934 75 S CB -0.124 63.009 63.200 -0.113 0.000 0.778 75 S HN 0.405 nan 8.310 nan 0.000 0.517 76 D N 1.762 122.029 120.400 -0.221 0.000 2.443 76 D HA 0.212 4.852 4.640 0.000 0.000 0.239 76 D C 0.082 176.103 176.300 -0.466 0.000 1.136 76 D CA 0.332 54.114 54.000 -0.364 0.000 0.879 76 D CB 0.514 41.136 40.800 -0.296 0.000 1.195 76 D HN 0.255 nan 8.370 nan 0.000 0.443 77 M N 0.465 119.526 119.600 -0.898 0.000 2.667 77 M HA 0.358 4.838 4.480 0.000 0.000 0.286 77 M C -1.418 174.178 176.300 -1.173 0.000 1.270 77 M CA -0.948 53.820 55.300 -0.888 0.000 0.826 77 M CB 2.279 34.267 32.600 -1.019 0.000 1.743 77 M HN 0.339 nan 8.290 nan 0.000 0.460 78 Y N 0.886 121.000 120.300 -0.310 0.000 2.409 78 Y HA 0.614 5.164 4.550 -0.000 0.000 0.343 78 Y C -0.722 175.173 175.900 -0.008 0.000 0.973 78 Y CA -0.693 57.336 58.100 -0.118 0.000 1.064 78 Y CB 1.650 40.105 38.460 -0.008 0.000 1.207 78 Y HN 0.432 nan 8.280 nan 0.000 0.452 79 L N 4.270 125.579 121.223 0.143 0.000 2.272 79 L HA 0.617 4.957 4.340 0.000 0.000 0.289 79 L C -0.933 176.107 176.870 0.283 0.000 1.032 79 L CA -0.908 54.031 54.840 0.165 0.000 0.810 79 L CB 1.100 43.230 42.059 0.118 0.000 1.205 79 L HN 0.331 nan 8.230 nan 0.000 0.422 80 V N 4.581 124.653 119.914 0.262 0.000 2.334 80 V HA 0.316 4.436 4.120 0.000 0.000 0.281 80 V C -2.125 174.056 176.094 0.145 0.000 1.016 80 V CA -2.004 60.433 62.300 0.228 0.000 0.832 80 V CB 1.369 33.349 31.823 0.261 0.000 0.999 80 V HN 0.569 nan 8.190 nan 0.000 0.439 81 P HA 0.036 nan 4.420 nan 0.000 0.263 81 P C 0.310 177.623 177.300 0.022 0.000 1.168 81 P CA 0.679 63.791 63.100 0.020 0.000 0.759 81 P CB 0.918 32.618 31.700 -0.000 0.000 0.782 82 A N 2.913 125.738 122.820 0.008 0.000 1.917 82 A HA 0.630 4.950 4.320 0.000 0.000 0.200 82 A C 0.537 178.177 177.584 0.094 0.000 1.671 82 A CA 0.939 53.002 52.037 0.043 0.000 1.034 82 A CB -0.016 18.982 19.000 -0.004 0.000 1.057 82 A HN 0.562 nan 8.150 nan 0.000 0.507 83 A N -0.363 122.549 122.820 0.154 0.000 2.475 83 A HA 0.767 5.087 4.320 0.000 0.000 0.301 83 A C -0.781 176.793 177.584 -0.017 0.000 1.059 83 A CA -0.283 51.803 52.037 0.083 0.000 0.710 83 A CB 1.072 20.228 19.000 0.261 0.000 1.288 83 A HN 0.484 nan 8.150 nan 0.000 0.408 84 M N 1.644 121.066 119.600 -0.297 0.000 2.456 84 M HA 0.827 5.307 4.480 0.000 0.000 0.324 84 M C -2.031 173.913 176.300 -0.593 0.000 1.124 84 M CA -0.429 54.721 55.300 -0.250 0.000 0.959 84 M CB 1.256 33.757 32.600 -0.164 0.000 1.692 84 M HN 0.668 nan 8.290 nan 0.000 0.444 85 F N 1.017 120.958 119.950 -0.016 0.000 2.643 85 F HA 0.567 5.094 4.527 0.000 0.000 0.314 85 F C -0.383 175.409 175.800 -0.012 0.000 1.096 85 F CA -0.911 57.069 58.000 -0.033 0.000 0.953 85 F CB 1.647 40.612 39.000 -0.058 0.000 1.345 85 F HN 0.447 nan 8.300 nan 0.000 0.468 86 R N 0.639 121.246 120.500 0.178 0.000 2.491 86 R HA 0.177 4.517 4.340 0.000 0.000 0.283 86 R C -0.915 175.503 176.300 0.196 0.000 1.072 86 R CA -0.487 55.688 56.100 0.125 0.000 1.048 86 R CB 0.300 30.585 30.300 -0.025 0.000 0.983 86 R HN 0.396 nan 8.270 nan 0.000 0.450 87 D N 4.024 124.542 120.400 0.196 0.000 2.336 87 D HA 0.079 4.719 4.640 0.000 0.000 0.249 87 D C -1.602 174.711 176.300 0.021 0.000 1.213 87 D CA -2.248 51.837 54.000 0.141 0.000 0.870 87 D CB 1.349 42.260 40.800 0.185 0.000 1.076 87 D HN 0.270 nan 8.370 nan 0.000 0.483 88 P HA 0.029 nan 4.420 nan 0.000 0.245 88 P C 0.968 177.893 177.300 -0.626 0.000 1.206 88 P CA 0.319 63.078 63.100 -0.569 0.000 0.781 88 P CB -0.007 31.293 31.700 -0.667 0.000 0.994 89 F N 0.118 120.044 119.950 -0.040 0.000 2.569 89 F HA 0.222 4.749 4.527 0.000 0.000 0.295 89 F C 2.366 178.144 175.800 -0.036 0.000 1.115 89 F CA 0.419 58.391 58.000 -0.047 0.000 1.450 89 F CB -0.177 38.818 39.000 -0.007 0.000 1.107 89 F HN -0.205 nan 8.300 nan 0.000 0.563 90 R N -0.357 120.211 120.500 0.112 0.000 2.469 90 R HA 0.219 4.559 4.340 0.000 0.000 0.250 90 R C -0.243 176.085 176.300 0.047 0.000 0.909 90 R CA -0.151 56.004 56.100 0.091 0.000 1.050 90 R CB 0.520 30.899 30.300 0.132 0.000 1.256 90 R HN -0.053 nan 8.270 nan 0.000 0.550 91 K N 0.707 121.117 120.400 0.015 0.000 1.814 91 K HA -0.124 4.196 4.320 0.000 0.000 0.820 91 K C -1.303 175.405 176.600 0.181 0.000 2.437 91 K CA 0.505 56.836 56.287 0.074 0.000 1.524 91 K CB -0.430 32.082 32.500 0.020 0.000 2.773 91 K HN 0.018 nan 8.250 nan 0.000 0.164 92 D N 1.790 122.341 120.400 0.252 0.000 2.449 92 D HA 0.028 4.668 4.640 0.000 0.000 0.236 92 D C -1.377 174.982 176.300 0.098 0.000 1.149 92 D CA -0.775 53.312 54.000 0.145 0.000 0.878 92 D CB 0.353 41.216 40.800 0.105 0.000 1.198 92 D HN 0.254 nan 8.370 nan 0.000 0.446 93 P HA 0.030 nan 4.420 nan 0.000 0.257 93 P C -0.313 177.029 177.300 0.069 0.000 1.325 93 P CA -0.089 63.046 63.100 0.059 0.000 0.850 93 P CB 0.407 32.132 31.700 0.041 0.000 1.324 94 N N 1.500 120.256 118.700 0.094 0.000 2.445 94 N HA 0.201 4.941 4.740 0.000 0.000 0.264 94 N C 0.229 175.809 175.510 0.117 0.000 1.227 94 N CA 0.049 53.162 53.050 0.104 0.000 0.963 94 N CB 0.981 39.538 38.487 0.117 0.000 1.188 94 N HN -0.010 nan 8.380 nan 0.000 0.491 95 K N 1.161 121.634 120.400 0.121 0.000 2.469 95 K HA 0.485 4.805 4.320 0.000 0.000 0.254 95 K C -0.617 176.070 176.600 0.145 0.000 0.939 95 K CA -0.550 55.807 56.287 0.116 0.000 0.812 95 K CB 1.972 34.513 32.500 0.067 0.000 1.301 95 K HN 0.386 nan 8.250 nan 0.000 0.433 96 L N 1.423 122.745 121.223 0.165 0.000 2.309 96 L HA 0.522 4.862 4.340 0.000 0.000 0.282 96 L C -0.323 176.625 176.870 0.130 0.000 1.036 96 L CA -1.209 53.729 54.840 0.163 0.000 0.806 96 L CB 1.549 43.729 42.059 0.202 0.000 1.220 96 L HN 0.142 nan 8.230 nan 0.000 0.429 97 V N 3.499 123.438 119.914 0.041 0.000 2.340 97 V HA 0.223 4.343 4.120 0.000 0.000 0.277 97 V C -0.388 175.746 176.094 0.067 0.000 1.017 97 V CA -0.467 61.794 62.300 -0.065 0.000 0.820 97 V CB 1.233 32.752 31.823 -0.506 0.000 1.028 97 V HN 0.410 nan 8.190 nan 0.000 0.436 98 F N 5.068 125.041 119.950 0.039 0.000 2.456 98 F HA 0.530 5.057 4.527 -0.000 0.000 0.358 98 F C 0.365 176.219 175.800 0.090 0.000 1.095 98 F CA -0.517 57.534 58.000 0.085 0.000 1.216 98 F CB 0.440 39.553 39.000 0.187 0.000 1.125 98 F HN 0.437 nan 8.300 nan 0.000 0.549 99 C N 4.887 123.984 119.300 -0.339 0.000 2.719 99 C HA 0.500 4.960 4.460 0.000 0.000 0.327 99 C C -0.196 174.539 174.990 -0.424 0.000 1.238 99 C CA -0.973 57.895 59.018 -0.251 0.000 1.727 99 C CB 1.795 29.560 27.740 0.042 0.000 2.256 99 C HN 0.751 nan 8.230 nan 0.000 0.489 100 E N 0.419 120.489 120.200 -0.217 0.000 2.242 100 E HA 0.554 4.904 4.350 0.000 0.000 0.275 100 E C -1.219 175.242 176.600 -0.231 0.000 1.002 100 E CA -0.333 55.907 56.400 -0.265 0.000 0.841 100 E CB 1.687 31.274 29.700 -0.188 0.000 1.109 100 E HN 0.433 nan 8.360 nan 0.000 0.394 101 V N 3.492 123.178 119.914 -0.381 0.000 2.435 101 V HA 0.423 4.543 4.120 0.000 0.000 0.290 101 V C -0.682 175.078 176.094 -0.557 0.000 1.030 101 V CA -0.569 61.571 62.300 -0.266 0.000 0.881 101 V CB 0.371 32.155 31.823 -0.065 0.000 0.983 101 V HN 0.500 nan 8.190 nan 0.000 0.445 102 F N 2.270 122.201 119.950 -0.031 0.000 2.563 102 F HA 0.579 5.106 4.527 0.000 0.000 0.316 102 F C 0.590 176.387 175.800 -0.006 0.000 1.076 102 F CA -0.940 57.036 58.000 -0.040 0.000 0.921 102 F CB 1.935 40.907 39.000 -0.046 0.000 1.209 102 F HN 0.336 nan 8.300 nan 0.000 0.462 103 K N 0.824 121.322 120.400 0.164 0.000 2.140 103 K HA 0.098 4.418 4.320 0.000 0.000 0.237 103 K C 0.859 177.573 176.600 0.189 0.000 1.045 103 K CA -0.337 56.026 56.287 0.126 0.000 0.896 103 K CB 0.348 32.884 32.500 0.060 0.000 1.122 103 K HN 0.817 nan 8.250 nan 0.000 0.503 104 Y N 0.400 120.775 120.300 0.124 0.000 2.274 104 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 104 Y C 1.161 177.087 175.900 0.043 0.000 1.145 104 Y CA 1.388 59.592 58.100 0.172 0.000 1.203 104 Y CB -0.535 37.982 38.460 0.094 0.000 0.984 104 Y HN 0.579 nan 8.280 nan 0.000 0.533 105 N N 0.749 118.868 118.700 -0.969 0.000 2.362 105 N HA 0.012 4.752 4.740 0.000 0.000 0.204 105 N C 0.036 175.336 175.510 -0.351 0.000 1.166 105 N CA 0.096 52.718 53.050 -0.714 0.000 0.831 105 N CB -0.397 37.580 38.487 -0.849 0.000 1.008 105 N HN 0.445 nan 8.380 nan 0.000 0.472 106 R N -1.850 118.498 120.500 -0.253 0.000 3.863 106 R HA -0.214 4.126 4.340 0.000 0.000 0.313 106 R C -0.678 175.555 176.300 -0.113 0.000 1.202 106 R CA 0.918 56.888 56.100 -0.217 0.000 0.852 106 R CB -1.739 28.365 30.300 -0.327 0.000 1.292 106 R HN 0.425 nan 8.270 nan 0.000 0.519 107 K N 1.278 121.658 120.400 -0.034 0.000 2.144 107 K HA 0.270 4.590 4.320 0.000 0.000 0.270 107 K C -2.106 174.591 176.600 0.160 0.000 1.005 107 K CA -1.899 54.410 56.287 0.038 0.000 0.932 107 K CB 0.763 33.239 32.500 -0.041 0.000 1.021 107 K HN -0.175 nan 8.250 nan 0.000 0.462 108 P HA -0.059 nan 4.420 nan 0.000 0.266 108 P C -0.956 176.245 177.300 -0.166 0.000 1.195 108 P CA -0.053 62.879 63.100 -0.279 0.000 0.768 108 P CB 0.727 32.221 31.700 -0.343 0.000 0.838 109 A N 3.425 126.115 122.820 -0.218 0.000 2.346 109 A HA 0.089 4.409 4.320 0.000 0.000 0.252 109 A C 1.587 179.142 177.584 -0.049 0.000 1.089 109 A CA -0.274 51.711 52.037 -0.086 0.000 0.797 109 A CB -0.056 18.906 19.000 -0.063 0.000 1.047 109 A HN 0.563 nan 8.150 nan 0.000 0.494 110 E N 0.468 120.672 120.200 0.006 0.000 2.160 110 E HA -0.167 4.183 4.350 0.000 0.000 0.195 110 E C 1.621 178.241 176.600 0.035 0.000 0.991 110 E CA 1.996 58.412 56.400 0.027 0.000 0.810 110 E CB -0.762 28.967 29.700 0.047 0.000 0.742 110 E HN 0.856 nan 8.360 nan 0.000 0.466 111 T N -1.357 113.220 114.554 0.038 0.000 3.069 111 T HA 0.053 4.403 4.350 0.000 0.000 0.252 111 T C 0.732 175.451 174.700 0.032 0.000 1.053 111 T CA -0.402 61.735 62.100 0.061 0.000 0.964 111 T CB -0.209 68.710 68.868 0.085 0.000 1.005 111 T HN -0.150 nan 8.240 nan 0.000 0.532 112 N N 2.162 120.837 118.700 -0.042 0.000 2.671 112 N HA 0.149 4.889 4.740 0.000 0.000 0.274 112 N C 0.675 176.152 175.510 -0.055 0.000 1.188 112 N CA -0.442 52.537 53.050 -0.118 0.000 1.065 112 N CB -0.325 37.978 38.487 -0.307 0.000 1.415 112 N HN 0.456 nan 8.380 nan 0.000 0.511 113 L N 1.560 122.803 121.223 0.033 0.000 2.558 113 L HA 0.126 4.466 4.340 0.000 0.000 0.225 113 L C 2.231 179.047 176.870 -0.090 0.000 1.128 113 L CA 0.054 54.936 54.840 0.071 0.000 0.868 113 L CB -0.095 42.097 42.059 0.222 0.000 1.006 113 L HN 0.452 nan 8.230 nan 0.000 0.454 114 R N 0.031 120.306 120.500 -0.375 0.000 2.066 114 R HA -0.211 4.129 4.340 0.000 0.000 0.232 114 R C 2.331 178.436 176.300 -0.324 0.000 1.131 114 R CA 1.493 57.101 56.100 -0.820 0.000 0.955 114 R CB -0.189 29.482 30.300 -1.048 0.000 0.851 114 R HN 0.274 nan 8.270 nan 0.000 0.432 115 H N -0.050 118.870 119.070 -0.251 0.000 2.267 115 H HA -0.155 4.401 4.556 -0.000 0.000 0.291 115 H C 1.645 176.944 175.328 -0.048 0.000 1.094 115 H CA 3.026 59.013 56.048 -0.102 0.000 1.227 115 H CB -0.393 29.330 29.762 -0.065 0.000 1.351 115 H HN 0.178 nan 8.280 nan 0.000 0.483 116 T N -0.955 113.577 114.554 -0.036 0.000 2.857 116 T HA -0.180 4.170 4.350 0.000 0.000 0.266 116 T C 2.404 177.077 174.700 -0.045 0.000 1.048 116 T CA 1.097 63.172 62.100 -0.042 0.000 1.139 116 T CB -0.985 67.922 68.868 0.065 0.000 0.874 116 T HN 0.573 nan 8.240 nan 0.000 0.455 117 C N 1.802 121.080 119.300 -0.037 0.000 2.429 117 C HA -0.060 4.400 4.460 0.000 0.000 0.277 117 C C 2.768 177.749 174.990 -0.015 0.000 1.262 117 C CA 1.306 60.325 59.018 0.002 0.000 1.733 117 C CB -0.877 26.887 27.740 0.039 0.000 2.010 117 C HN 0.548 nan 8.230 nan 0.000 0.483 118 K N 0.929 121.281 120.400 -0.080 0.000 2.020 118 K HA -0.199 4.121 4.320 0.000 0.000 0.212 118 K C 2.252 178.825 176.600 -0.045 0.000 1.050 118 K CA 1.977 58.233 56.287 -0.051 0.000 0.929 118 K CB -0.586 31.862 32.500 -0.087 0.000 0.714 118 K HN 0.543 nan 8.250 nan 0.000 0.443 119 R N -0.053 120.387 120.500 -0.099 0.000 2.122 119 R HA -0.126 4.214 4.340 0.000 0.000 0.236 119 R C 2.275 178.532 176.300 -0.072 0.000 1.129 119 R CA 2.145 58.189 56.100 -0.093 0.000 0.925 119 R CB -0.571 29.657 30.300 -0.120 0.000 0.850 119 R HN 0.247 nan 8.270 nan 0.000 0.431 120 I N 0.602 121.133 120.570 -0.064 0.000 2.248 120 I HA -0.313 3.857 4.170 0.000 0.000 0.248 120 I C 2.239 178.355 176.117 -0.003 0.000 1.107 120 I CA 1.540 62.802 61.300 -0.063 0.000 1.373 120 I CB -0.807 37.187 38.000 -0.010 0.000 1.055 120 I HN 0.320 nan 8.210 nan 0.000 0.418 121 M N -0.134 119.492 119.600 0.044 0.000 2.254 121 M HA -0.139 4.341 4.480 0.000 0.000 0.265 121 M C 1.750 178.088 176.300 0.062 0.000 1.066 121 M CA 1.322 56.681 55.300 0.098 0.000 1.123 121 M CB -1.086 31.604 32.600 0.149 0.000 1.388 121 M HN 0.184 nan 8.290 nan 0.000 0.425 122 D N 0.302 120.716 120.400 0.023 0.000 2.117 122 D HA -0.072 4.568 4.640 0.000 0.000 0.198 122 D C 2.024 178.316 176.300 -0.015 0.000 0.982 122 D CA 1.064 55.069 54.000 0.008 0.000 0.828 122 D CB -0.214 40.582 40.800 -0.006 0.000 0.967 122 D HN 0.342 nan 8.370 nan 0.000 0.464 123 M N 0.317 119.892 119.600 -0.042 0.000 2.337 123 M HA -0.122 4.358 4.480 0.000 0.000 0.261 123 M C 1.484 177.761 176.300 -0.039 0.000 1.067 123 M CA 0.961 56.222 55.300 -0.063 0.000 1.074 123 M CB 0.192 32.707 32.600 -0.142 0.000 1.395 123 M HN -0.017 nan 8.290 nan 0.000 0.431 124 V N -4.071 115.836 119.914 -0.013 0.000 3.159 124 V HA 0.207 4.327 4.120 0.000 0.000 0.333 124 V C 1.512 177.582 176.094 -0.040 0.000 1.424 124 V CA 0.233 62.528 62.300 -0.008 0.000 1.125 124 V CB -0.560 31.289 31.823 0.043 0.000 1.075 124 V HN 0.329 nan 8.190 nan 0.000 0.482 125 S N 1.854 117.525 115.700 -0.049 0.000 2.440 125 S HA -0.230 4.240 4.470 0.000 0.000 0.238 125 S C 1.452 175.857 174.600 -0.326 0.000 1.010 125 S CA 2.018 60.164 58.200 -0.091 0.000 0.972 125 S CB -0.939 62.247 63.200 -0.024 0.000 0.774 125 S HN 0.767 nan 8.310 nan 0.000 0.501 126 N N 2.204 120.732 118.700 -0.285 0.000 2.396 126 N HA -0.053 4.687 4.740 0.000 0.000 0.180 126 N C 1.570 176.801 175.510 -0.464 0.000 1.028 126 N CA 1.005 53.821 53.050 -0.390 0.000 0.893 126 N CB -0.394 37.989 38.487 -0.174 0.000 0.967 126 N HN 0.618 nan 8.380 nan 0.000 0.440 127 Q N 0.070 119.688 119.800 -0.305 0.000 2.403 127 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 127 Q C -0.537 175.354 176.000 -0.181 0.000 0.932 127 Q CA -0.045 55.634 55.803 -0.207 0.000 0.945 127 Q CB -0.050 28.620 28.738 -0.114 0.000 1.045 127 Q HN 0.457 nan 8.270 nan 0.000 0.511 128 H N 0.546 119.572 119.070 -0.074 0.000 2.631 128 H HA -0.088 4.468 4.556 -0.000 0.000 0.322 128 H C -2.436 172.797 175.328 -0.159 0.000 1.035 128 H CA 0.241 56.242 56.048 -0.078 0.000 1.070 128 H CB -1.276 28.388 29.762 -0.164 0.000 1.622 128 H HN 0.318 nan 8.280 nan 0.000 0.373 129 P HA 0.082 nan 4.420 nan 0.000 0.282 129 P C -0.106 177.290 177.300 0.160 0.000 1.262 129 P CA -0.060 63.070 63.100 0.050 0.000 0.773 129 P CB 0.625 32.431 31.700 0.176 0.000 0.879 130 W N 3.789 124.939 121.300 -0.250 0.000 2.587 130 W HA 0.481 5.141 4.660 -0.000 0.000 0.324 130 W C -0.658 175.665 176.519 -0.326 0.000 1.040 130 W CA -0.346 56.880 57.345 -0.199 0.000 1.222 130 W CB 0.611 30.011 29.460 -0.101 0.000 1.381 130 W HN 0.249 nan 8.180 nan 0.000 0.483 131 F N 1.142 121.258 119.950 0.278 0.000 2.561 131 F HA 0.816 5.343 4.527 -0.000 0.000 0.321 131 F C 0.830 176.634 175.800 0.007 0.000 1.065 131 F CA -1.152 56.931 58.000 0.139 0.000 0.934 131 F CB 2.169 41.209 39.000 0.067 0.000 1.215 131 F HN 0.309 nan 8.300 nan 0.000 0.471 132 G N 1.780 110.683 108.800 0.171 0.000 2.662 132 G HA2 0.681 4.641 3.960 0.000 0.000 0.302 132 G HA3 0.681 4.641 3.960 0.000 0.000 0.302 132 G C -1.606 173.297 174.900 0.006 0.000 1.389 132 G CA -0.770 44.346 45.100 0.026 0.000 0.998 132 G HN 0.468 nan 8.290 nan 0.000 0.502 133 M N 1.363 120.938 119.600 -0.040 0.000 2.326 133 M HA 0.346 4.826 4.480 0.000 0.000 0.306 133 M C -0.670 175.559 176.300 -0.119 0.000 1.054 133 M CA -0.529 54.716 55.300 -0.093 0.000 0.922 133 M CB 3.126 35.624 32.600 -0.171 0.000 1.632 133 M HN 0.433 nan 8.290 nan 0.000 0.436 134 E N 2.518 122.645 120.200 -0.122 0.000 1.986 134 E HA 0.153 4.503 4.350 0.000 0.000 0.264 134 E C -0.788 175.633 176.600 -0.298 0.000 1.023 134 E CA -0.411 55.890 56.400 -0.165 0.000 0.834 134 E CB 0.809 30.454 29.700 -0.092 0.000 1.111 134 E HN 0.333 nan 8.360 nan 0.000 0.417 135 Q N 3.194 122.709 119.800 -0.475 0.000 2.323 135 Q HA 0.053 4.393 4.340 0.000 0.000 0.257 135 Q C -0.798 174.943 176.000 -0.433 0.000 1.022 135 Q CA 0.294 55.728 55.803 -0.616 0.000 0.919 135 Q CB 0.451 28.543 28.738 -1.076 0.000 1.220 135 Q HN 0.313 nan 8.270 nan 0.000 0.427 136 E N 3.546 123.616 120.200 -0.217 0.000 2.242 136 E HA 0.460 4.810 4.350 0.000 0.000 0.275 136 E C -1.064 175.636 176.600 0.167 0.000 1.002 136 E CA -0.736 55.625 56.400 -0.066 0.000 0.841 136 E CB 1.082 30.711 29.700 -0.119 0.000 1.109 136 E HN 0.666 nan 8.360 nan 0.000 0.394 137 Y N -2.156 118.170 120.300 0.043 0.000 2.656 137 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 137 Y C -1.093 174.837 175.900 0.050 0.000 1.179 137 Y CA -1.130 57.024 58.100 0.090 0.000 1.050 137 Y CB 1.332 39.872 38.460 0.134 0.000 1.308 137 Y HN 0.209 nan 8.280 nan 0.000 0.456 138 T N 3.029 117.625 114.554 0.069 0.000 2.848 138 T HA 0.518 4.868 4.350 0.000 0.000 0.285 138 T C -0.788 173.929 174.700 0.029 0.000 0.995 138 T CA -0.690 61.394 62.100 -0.027 0.000 0.970 138 T CB 1.280 70.089 68.868 -0.098 0.000 0.976 138 T HN 0.634 nan 8.240 nan 0.000 0.441 139 L N 4.065 125.326 121.223 0.064 0.000 2.290 139 L HA 0.507 4.847 4.340 0.000 0.000 0.284 139 L C 0.090 176.962 176.870 0.003 0.000 1.078 139 L CA -0.405 54.467 54.840 0.053 0.000 0.815 139 L CB 0.454 42.571 42.059 0.097 0.000 1.162 139 L HN 0.371 nan 8.230 nan 0.000 0.435 140 M N 2.052 121.631 119.600 -0.035 0.000 2.535 140 M HA 0.435 4.915 4.480 0.000 0.000 0.314 140 M C 0.313 176.627 176.300 0.023 0.000 1.153 140 M CA -0.416 54.852 55.300 -0.053 0.000 0.924 140 M CB 1.786 34.321 32.600 -0.109 0.000 1.710 140 M HN 0.564 nan 8.290 nan 0.000 0.451 141 G N 0.557 109.402 108.800 0.076 0.000 2.616 141 G HA2 0.337 4.297 3.960 0.000 0.000 0.268 141 G HA3 0.337 4.297 3.960 0.000 0.000 0.268 141 G C 0.875 175.792 174.900 0.029 0.000 1.213 141 G CA -0.093 45.075 45.100 0.113 0.000 0.926 141 G HN 0.840 nan 8.290 nan 0.000 0.523 142 T N -2.112 112.458 114.554 0.026 0.000 3.051 142 T HA -0.124 4.226 4.350 0.000 0.000 0.269 142 T C 1.410 176.106 174.700 -0.007 0.000 1.127 142 T CA 1.509 63.607 62.100 -0.004 0.000 1.107 142 T CB -0.153 68.712 68.868 -0.005 0.000 0.898 142 T HN 0.536 nan 8.240 nan 0.000 0.517 143 D N 0.961 121.364 120.400 0.005 0.000 2.363 143 D HA 0.203 4.843 4.640 0.000 0.000 0.226 143 D C 1.722 178.015 176.300 -0.012 0.000 1.020 143 D CA 0.557 54.553 54.000 -0.007 0.000 0.892 143 D CB -0.905 39.888 40.800 -0.012 0.000 0.900 143 D HN 0.561 nan 8.370 nan 0.000 0.531 144 G N -0.383 108.405 108.800 -0.020 0.000 2.179 144 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 144 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 144 G C 0.046 174.908 174.900 -0.063 0.000 0.977 144 G CA 0.364 45.437 45.100 -0.047 0.000 0.641 144 G HN 0.694 nan 8.290 nan 0.000 0.533 145 H N 1.958 120.925 119.070 -0.171 0.000 2.525 145 H HA 0.537 5.093 4.556 -0.000 0.000 0.339 145 H C -2.164 172.963 175.328 -0.336 0.000 1.109 145 H CA -1.438 54.451 56.048 -0.265 0.000 1.352 145 H CB 1.145 30.791 29.762 -0.194 0.000 1.461 145 H HN 0.096 nan 8.280 nan 0.000 0.533 146 P HA -0.089 nan 4.420 nan 0.000 0.264 146 P C -0.704 176.336 177.300 -0.433 0.000 1.183 146 P CA 0.248 62.801 63.100 -0.913 0.000 0.763 146 P CB 0.045 30.468 31.700 -2.128 0.000 0.807 147 F N 3.063 122.868 119.950 -0.241 0.000 2.538 147 F HA 0.329 4.856 4.527 0.000 0.000 0.371 147 F C 1.531 177.371 175.800 0.066 0.000 1.087 147 F CA 1.510 59.478 58.000 -0.053 0.000 1.250 147 F CB -0.232 38.759 39.000 -0.014 0.000 1.110 147 F HN 0.673 nan 8.300 nan 0.000 0.570 148 G N 3.614 111.836 108.800 -0.964 0.000 2.184 148 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 148 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 148 G C -0.057 174.605 174.900 -0.398 0.000 0.975 148 G CA 0.020 44.588 45.100 -0.887 0.000 0.642 148 G HN 0.656 nan 8.290 nan 0.000 0.536 149 W N 1.118 122.221 121.300 -0.328 0.000 2.161 149 W HA 0.560 5.220 4.660 -0.000 0.000 0.344 149 W C -1.589 174.858 176.519 -0.121 0.000 1.262 149 W CA -2.041 55.197 57.345 -0.178 0.000 1.270 149 W CB -0.324 28.962 29.460 -0.289 0.000 1.126 149 W HN 0.000 nan 8.180 nan 0.000 0.598 150 P HA -0.006 nan 4.420 nan 0.000 0.269 150 P C -0.209 177.138 177.300 0.078 0.000 1.209 150 P CA -0.178 62.948 63.100 0.042 0.000 0.776 150 P CB 0.581 32.290 31.700 0.016 0.000 0.876 151 S N 3.050 118.732 115.700 -0.029 0.000 2.670 151 S HA -0.038 4.432 4.470 0.000 0.000 0.308 151 S C 0.570 175.046 174.600 -0.207 0.000 1.232 151 S CA 0.289 58.409 58.200 -0.134 0.000 1.126 151 S CB -1.407 61.736 63.200 -0.096 0.000 0.897 151 S HN 0.483 nan 8.310 nan 0.000 0.508 152 N N 1.839 120.259 118.700 -0.466 0.000 2.714 152 N HA -0.152 4.588 4.740 0.000 0.000 0.250 152 N C -0.108 175.271 175.510 -0.217 0.000 1.117 152 N CA 1.386 54.206 53.050 -0.384 0.000 0.719 152 N CB -1.335 37.038 38.487 -0.191 0.000 1.081 152 N HN 0.748 nan 8.380 nan 0.000 0.557 153 G N -1.938 106.766 108.800 -0.161 0.000 2.921 153 G HA2 0.747 4.707 3.960 0.000 0.000 0.291 153 G HA3 0.747 4.707 3.960 0.000 0.000 0.291 153 G C -1.410 173.323 174.900 -0.278 0.000 1.370 153 G CA -0.768 44.272 45.100 -0.101 0.000 0.847 153 G HN 0.010 nan 8.290 nan 0.000 0.532 154 F N 0.926 120.914 119.950 0.063 0.000 2.551 154 F HA 0.569 5.096 4.527 0.000 0.000 0.316 154 F C -1.701 173.953 175.800 -0.244 0.000 1.089 154 F CA -1.590 56.303 58.000 -0.178 0.000 0.915 154 F CB 2.420 41.438 39.000 0.031 0.000 1.186 154 F HN 0.222 nan 8.300 nan 0.000 0.456 155 P HA 0.225 nan 4.420 nan 0.000 0.286 155 P C 0.019 177.380 177.300 0.101 0.000 1.293 155 P CA -0.317 62.676 63.100 -0.177 0.000 0.770 155 P CB 0.380 31.811 31.700 -0.449 0.000 1.206 156 G N -0.163 108.747 108.800 0.183 0.000 2.667 156 G HA2 0.349 4.309 3.960 0.000 0.000 0.250 156 G HA3 0.349 4.309 3.960 0.000 0.000 0.250 156 G C -2.383 172.680 174.900 0.273 0.000 1.212 156 G CA -0.750 44.465 45.100 0.190 0.000 0.874 156 G HN 0.356 nan 8.290 nan 0.000 0.561 157 P HA 0.120 nan 4.420 nan 0.000 0.272 157 P C -0.002 177.339 177.300 0.067 0.000 1.230 157 P CA -0.299 62.785 63.100 -0.027 0.000 0.788 157 P CB 0.471 32.097 31.700 -0.122 0.000 0.949 158 Q N 0.234 120.023 119.800 -0.018 0.000 2.414 158 Q HA 0.277 4.617 4.340 0.000 0.000 0.288 158 Q C 1.087 177.078 176.000 -0.015 0.000 1.086 158 Q CA 1.231 57.109 55.803 0.125 0.000 0.943 158 Q CB -0.153 28.616 28.738 0.051 0.000 1.282 158 Q HN 0.846 nan 8.270 nan 0.000 0.438 159 G N 1.222 110.001 108.800 -0.036 0.000 4.025 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.195 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.195 159 G C -1.716 173.080 174.900 -0.174 0.000 1.546 159 G CA -0.131 44.905 45.100 -0.107 0.000 1.007 159 G HN 0.597 nan 8.290 nan 0.000 0.388 160 P HA 0.305 nan 4.420 nan 0.000 0.249 160 P C 0.736 177.791 177.300 -0.408 0.000 1.229 160 P CA 0.569 63.409 63.100 -0.432 0.000 0.788 160 P CB -0.159 31.201 31.700 -0.568 0.000 1.072 161 Y N -2.590 117.687 120.300 -0.038 0.000 2.479 161 Y HA 0.111 4.661 4.550 -0.000 0.000 0.283 161 Y C 1.134 176.965 175.900 -0.114 0.000 1.109 161 Y CA -0.716 57.314 58.100 -0.116 0.000 1.239 161 Y CB -0.829 37.526 38.460 -0.176 0.000 1.108 161 Y HN -0.200 nan 8.280 nan 0.000 0.548 162 Y N 1.508 121.789 120.300 -0.031 0.000 2.865 162 Y HA -0.073 4.477 4.550 0.000 0.000 0.338 162 Y C 0.837 176.688 175.900 -0.082 0.000 1.269 162 Y CA -0.399 57.657 58.100 -0.073 0.000 1.585 162 Y CB -0.134 38.302 38.460 -0.039 0.000 1.224 162 Y HN 0.380 nan 8.280 nan 0.000 0.554 163 C N 4.218 123.211 119.300 -0.512 0.000 4.165 163 C HA -0.200 4.260 4.460 0.000 0.000 0.299 163 C C 1.242 176.124 174.990 -0.181 0.000 1.445 163 C CA 0.495 59.273 59.018 -0.400 0.000 2.029 163 C CB -2.512 24.926 27.740 -0.504 0.000 1.288 163 C HN 1.241 nan 8.230 nan 0.000 0.752 164 G N -0.757 107.955 108.800 -0.146 0.000 2.537 164 G HA2 0.516 4.476 3.960 0.000 0.000 0.273 164 G HA3 0.516 4.476 3.960 0.000 0.000 0.273 164 G C -0.623 174.274 174.900 -0.005 0.000 1.189 164 G CA 0.277 45.340 45.100 -0.061 0.000 0.881 164 G HN 0.883 nan 8.290 nan 0.000 0.535 165 V N -0.003 119.926 119.914 0.025 0.000 2.925 165 V HA 0.924 5.044 4.120 0.000 0.000 0.311 165 V C 0.324 176.461 176.094 0.072 0.000 1.104 165 V CA 0.960 63.299 62.300 0.065 0.000 0.954 165 V CB 1.517 33.371 31.823 0.053 0.000 1.022 165 V HN 2.275 nan 8.190 nan 0.000 0.427 166 G N 3.470 112.329 108.800 0.099 0.000 2.587 166 G HA2 0.350 4.310 3.960 0.000 0.000 0.686 166 G HA3 0.350 4.310 3.960 0.000 0.000 0.686 166 G C 0.520 175.508 174.900 0.147 0.000 1.236 166 G CA -0.108 45.052 45.100 0.101 0.000 0.820 166 G HN 1.932 nan 8.290 nan 0.000 0.645 167 A N 0.226 123.126 122.820 0.135 0.000 1.940 167 A HA 0.022 4.342 4.320 0.000 0.000 0.219 167 A C 2.014 179.735 177.584 0.229 0.000 1.176 167 A CA 2.552 54.685 52.037 0.161 0.000 0.631 167 A CB -0.379 18.684 19.000 0.105 0.000 0.814 167 A HN 1.482 nan 8.150 nan 0.000 0.446 168 D N -1.735 118.788 120.400 0.205 0.000 2.340 168 D HA 0.075 4.715 4.640 0.000 0.000 0.220 168 D C 1.186 177.686 176.300 0.333 0.000 1.039 168 D CA 0.689 54.850 54.000 0.268 0.000 0.866 168 D CB 0.172 41.066 40.800 0.157 0.000 0.913 168 D HN 0.350 nan 8.370 nan 0.000 0.523 169 K N -0.056 120.506 120.400 0.270 0.000 2.380 169 K HA 0.407 4.727 4.320 0.000 0.000 0.200 169 K C 0.238 176.908 176.600 0.117 0.000 1.201 169 K CA 0.700 57.105 56.287 0.196 0.000 0.916 169 K CB 1.028 33.576 32.500 0.080 0.000 1.187 169 K HN 0.082 nan 8.250 nan 0.000 0.498 170 A N 1.192 124.131 122.820 0.198 0.000 2.293 170 A HA 0.459 4.779 4.320 0.000 0.000 0.312 170 A C -1.328 176.569 177.584 0.521 0.000 1.309 170 A CA -0.491 51.674 52.037 0.213 0.000 0.839 170 A CB -0.087 19.084 19.000 0.284 0.000 1.155 170 A HN 0.239 nan 8.150 nan 0.000 0.501 171 Y N 1.324 121.839 120.300 0.357 0.000 2.404 171 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 171 Y C 1.445 177.690 175.900 0.575 0.000 0.995 171 Y CA 0.185 58.530 58.100 0.408 0.000 1.201 171 Y CB 1.290 39.942 38.460 0.320 0.000 1.151 171 Y HN 1.072 nan 8.280 nan 0.000 0.517 172 G N 2.955 112.086 108.800 0.551 0.000 2.171 172 G HA2 -0.305 3.655 3.960 0.000 0.000 0.238 172 G HA3 -0.305 3.655 3.960 0.000 0.000 0.238 172 G C 1.018 175.787 174.900 -0.218 0.000 1.039 172 G CA 0.280 45.470 45.100 0.150 0.000 0.759 172 G HN 0.791 nan 8.290 nan 0.000 0.501 173 R N 0.184 120.621 120.500 -0.105 0.000 2.127 173 R HA -0.105 4.235 4.340 0.000 0.000 0.238 173 R C 2.014 178.077 176.300 -0.395 0.000 1.134 173 R CA 1.778 57.644 56.100 -0.390 0.000 0.975 173 R CB -0.323 29.965 30.300 -0.020 0.000 0.865 173 R HN 0.518 nan 8.270 nan 0.000 0.447 174 D N 0.590 120.787 120.400 -0.340 0.000 2.133 174 D HA -0.213 4.427 4.640 0.000 0.000 0.195 174 D C 1.859 177.858 176.300 -0.502 0.000 0.997 174 D CA 1.384 55.148 54.000 -0.394 0.000 0.840 174 D CB -0.156 40.319 40.800 -0.543 0.000 0.947 174 D HN 0.258 nan 8.370 nan 0.000 0.452 175 I N 0.902 121.061 120.570 -0.685 0.000 2.127 175 I HA -0.241 3.929 4.170 0.000 0.000 0.241 175 I C 2.641 178.610 176.117 -0.247 0.000 1.075 175 I CA 0.734 61.753 61.300 -0.467 0.000 1.334 175 I CB -0.623 37.112 38.000 -0.441 0.000 1.040 175 I HN -0.127 nan 8.210 nan 0.000 0.405 176 V N 0.437 120.115 119.914 -0.393 0.000 2.252 176 V HA -0.292 3.828 4.120 0.000 0.000 0.249 176 V C 2.518 178.602 176.094 -0.017 0.000 1.056 176 V CA 1.948 64.100 62.300 -0.247 0.000 1.022 176 V CB -0.804 30.669 31.823 -0.583 0.000 0.641 176 V HN 0.421 nan 8.190 nan 0.000 0.445 177 E N 0.280 120.437 120.200 -0.072 0.000 2.085 177 E HA -0.211 4.139 4.350 0.000 0.000 0.194 177 E C 2.336 178.968 176.600 0.052 0.000 0.994 177 E CA 1.639 58.045 56.400 0.009 0.000 0.801 177 E CB -0.474 29.207 29.700 -0.032 0.000 0.743 177 E HN 0.607 nan 8.360 nan 0.000 0.453 178 A N 1.123 123.978 122.820 0.059 0.000 1.897 178 A HA -0.186 4.134 4.320 0.000 0.000 0.215 178 A C 2.125 179.754 177.584 0.075 0.000 1.181 178 A CA 1.529 53.623 52.037 0.096 0.000 0.620 178 A CB -0.801 18.336 19.000 0.229 0.000 0.821 178 A HN 0.362 nan 8.150 nan 0.000 0.443 179 H N -2.199 116.858 119.070 -0.023 0.000 2.352 179 H HA -0.211 4.345 4.556 0.000 0.000 0.299 179 H C 1.960 177.229 175.328 -0.097 0.000 1.097 179 H CA 2.168 58.152 56.048 -0.106 0.000 1.311 179 H CB -0.316 29.328 29.762 -0.197 0.000 1.377 179 H HN 0.641 nan 8.280 nan 0.000 0.504 180 Y N 1.161 121.362 120.300 -0.165 0.000 2.097 180 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 180 Y C 2.837 178.619 175.900 -0.198 0.000 1.152 180 Y CA 1.286 59.270 58.100 -0.193 0.000 1.136 180 Y CB 0.100 38.526 38.460 -0.056 0.000 0.975 180 Y HN 0.131 nan 8.280 nan 0.000 0.498 181 R N 0.113 120.671 120.500 0.096 0.000 2.075 181 R HA -0.135 4.205 4.340 0.000 0.000 0.232 181 R C 2.411 178.680 176.300 -0.052 0.000 1.126 181 R CA 1.082 57.193 56.100 0.018 0.000 0.963 181 R CB -1.333 28.954 30.300 -0.021 0.000 0.858 181 R HN 0.453 nan 8.270 nan 0.000 0.435 182 A N 0.878 123.611 122.820 -0.145 0.000 1.917 182 A HA -0.223 4.097 4.320 0.000 0.000 0.219 182 A C 2.674 180.113 177.584 -0.242 0.000 1.182 182 A CA 1.840 53.727 52.037 -0.250 0.000 0.633 182 A CB -1.008 17.801 19.000 -0.318 0.000 0.819 182 A HN 0.403 nan 8.150 nan 0.000 0.448 183 C N -0.931 118.165 119.300 -0.340 0.000 2.442 183 C HA -0.075 4.385 4.460 0.000 0.000 0.279 183 C C 2.634 177.539 174.990 -0.142 0.000 1.237 183 C CA 1.010 59.821 59.018 -0.346 0.000 1.722 183 C CB -1.577 25.829 27.740 -0.556 0.000 2.056 183 C HN 0.653 nan 8.230 nan 0.000 0.469 184 L N -0.473 120.726 121.223 -0.040 0.000 1.978 184 L HA -0.286 4.054 4.340 0.000 0.000 0.218 184 L C 2.502 179.401 176.870 0.048 0.000 1.075 184 L CA 2.385 57.248 54.840 0.037 0.000 0.767 184 L CB -1.044 41.066 42.059 0.086 0.000 0.890 184 L HN 0.422 nan 8.230 nan 0.000 0.434 185 Y N 0.396 120.651 120.300 -0.074 0.000 2.151 185 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 185 Y C 2.462 178.329 175.900 -0.054 0.000 1.166 185 Y CA 1.706 59.764 58.100 -0.069 0.000 1.163 185 Y CB -0.208 38.192 38.460 -0.101 0.000 0.974 185 Y HN 0.165 nan 8.280 nan 0.000 0.511 186 A N -0.511 122.369 122.820 0.099 0.000 2.067 186 A HA 0.163 4.483 4.320 0.000 0.000 0.219 186 A C 1.842 179.502 177.584 0.127 0.000 1.158 186 A CA 1.258 53.338 52.037 0.071 0.000 0.661 186 A CB -1.270 17.691 19.000 -0.066 0.000 0.801 186 A HN 1.043 nan 8.150 nan 0.000 0.452 187 G N -1.292 107.548 108.800 0.066 0.000 2.164 187 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 187 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 187 G C -0.100 174.923 174.900 0.206 0.000 1.031 187 G CA 0.009 45.191 45.100 0.137 0.000 0.730 187 G HN 0.284 nan 8.290 nan 0.000 0.501 188 I N 0.046 120.613 120.570 -0.005 0.000 2.472 188 I HA 0.240 4.410 4.170 0.000 0.000 0.290 188 I C 1.026 177.219 176.117 0.127 0.000 1.016 188 I CA -0.330 60.927 61.300 -0.072 0.000 1.348 188 I CB 1.498 39.294 38.000 -0.340 0.000 1.417 188 I HN 0.122 nan 8.210 nan 0.000 0.521 189 K N 6.492 127.103 120.400 0.352 0.000 2.307 189 K HA 0.268 4.588 4.320 0.000 0.000 0.240 189 K C -0.100 176.514 176.600 0.024 0.000 1.214 189 K CA -0.159 56.194 56.287 0.111 0.000 1.149 189 K CB -0.231 32.246 32.500 -0.039 0.000 1.668 189 K HN 0.475 nan 8.250 nan 0.000 0.314 190 I N 1.937 122.489 120.570 -0.030 0.000 2.337 190 I HA 0.103 4.273 4.170 0.000 0.000 0.291 190 I C 0.791 176.876 176.117 -0.054 0.000 1.046 190 I CA 0.031 61.265 61.300 -0.111 0.000 1.324 190 I CB 1.172 38.969 38.000 -0.338 0.000 1.409 190 I HN 0.563 nan 8.210 nan 0.000 0.494 191 A N 5.630 128.436 122.820 -0.024 0.000 2.021 191 A HA 0.543 4.863 4.320 0.000 0.000 0.216 191 A C 1.010 178.644 177.584 0.083 0.000 1.163 191 A CA 0.942 52.995 52.037 0.027 0.000 0.676 191 A CB -0.291 18.718 19.000 0.014 0.000 0.818 191 A HN 0.949 nan 8.150 nan 0.000 0.453 192 G N -2.668 106.152 108.800 0.033 0.000 2.344 192 G HA2 0.520 4.480 3.960 0.000 0.000 0.282 192 G HA3 0.520 4.480 3.960 0.000 0.000 0.282 192 G C -0.794 174.165 174.900 0.098 0.000 1.281 192 G CA 0.230 45.420 45.100 0.150 0.000 0.877 192 G HN 1.106 nan 8.290 nan 0.000 0.494 193 T N -1.292 113.395 114.554 0.221 0.000 2.770 193 T HA 0.671 5.021 4.350 0.000 0.000 0.323 193 T C -1.449 173.394 174.700 0.238 0.000 1.683 193 T CA -0.533 61.718 62.100 0.253 0.000 1.024 193 T CB 1.771 70.848 68.868 0.349 0.000 1.557 193 T HN 1.989 nan 8.240 nan 0.000 0.494 194 N N -0.611 118.234 118.700 0.241 0.000 2.745 194 N HA 0.504 5.244 4.740 0.000 0.000 0.256 194 N C -1.126 174.441 175.510 0.094 0.000 1.268 194 N CA -0.928 52.199 53.050 0.128 0.000 0.887 194 N CB 1.792 40.239 38.487 -0.066 0.000 1.575 194 N HN 1.109 nan 8.380 nan 0.000 0.496 195 A N 0.906 123.594 122.820 -0.219 0.000 2.488 195 A HA 0.254 4.574 4.320 0.000 0.000 0.249 195 A C 0.513 177.790 177.584 -0.512 0.000 1.083 195 A CA -0.035 51.463 52.037 -0.898 0.000 0.768 195 A CB 0.098 18.422 19.000 -1.127 0.000 1.017 195 A HN 0.615 nan 8.150 nan 0.000 0.496 196 E N 1.327 121.259 120.200 -0.447 0.000 2.602 196 E HA 0.214 4.564 4.350 0.000 0.000 0.255 196 E C 1.522 178.117 176.600 -0.008 0.000 1.268 196 E CA -0.457 55.872 56.400 -0.118 0.000 1.007 196 E CB 0.839 30.478 29.700 -0.102 0.000 1.208 196 E HN 0.328 nan 8.360 nan 0.000 0.584 197 V N 0.560 120.553 119.914 0.132 0.000 2.343 197 V HA -0.163 3.957 4.120 0.000 0.000 0.247 197 V C 1.581 177.788 176.094 0.188 0.000 1.051 197 V CA 1.354 63.756 62.300 0.169 0.000 1.036 197 V CB -0.246 31.640 31.823 0.106 0.000 0.654 197 V HN 0.547 nan 8.190 nan 0.000 0.451 198 M N 2.751 122.430 119.600 0.131 0.000 2.185 198 M HA 0.290 4.770 4.480 0.000 0.000 0.357 198 M C -2.397 173.855 176.300 -0.081 0.000 1.260 198 M CA -1.802 53.597 55.300 0.165 0.000 1.124 198 M CB 1.401 34.138 32.600 0.229 0.000 1.600 198 M HN -0.023 nan 8.290 nan 0.000 0.467 199 P HA 0.077 nan 4.420 nan 0.000 0.268 199 P C -0.198 177.033 177.300 -0.115 0.000 1.205 199 P CA 0.840 63.531 63.100 -0.682 0.000 0.771 199 P CB 0.755 31.576 31.700 -1.463 0.000 0.858 200 A N 0.899 123.649 122.820 -0.117 0.000 3.396 200 A HA -0.243 4.077 4.320 0.000 0.000 0.267 200 A C 0.507 178.139 177.584 0.079 0.000 1.139 200 A CA 1.260 53.425 52.037 0.213 0.000 1.115 200 A CB -2.614 16.563 19.000 0.295 0.000 1.133 200 A HN 0.675 nan 8.150 nan 0.000 0.920 201 Q N -1.173 118.510 119.800 -0.194 0.000 2.293 201 Q HA 0.560 4.900 4.340 0.000 0.000 0.261 201 Q C -0.856 174.834 176.000 -0.517 0.000 0.960 201 Q CA -0.671 54.987 55.803 -0.241 0.000 0.882 201 Q CB 0.845 29.487 28.738 -0.161 0.000 1.275 201 Q HN 0.522 nan 8.270 nan 0.000 0.445 202 W N 1.321 122.288 121.300 -0.556 0.000 3.017 202 W HA 0.498 5.158 4.660 0.000 0.000 0.341 202 W C -0.660 175.559 176.519 -0.500 0.000 1.180 202 W CA -0.579 56.459 57.345 -0.511 0.000 1.097 202 W CB 1.577 30.728 29.460 -0.515 0.000 1.468 202 W HN 0.558 nan 8.180 nan 0.000 0.584 203 E N 0.874 121.136 120.200 0.102 0.000 2.317 203 E HA 0.608 4.958 4.350 0.000 0.000 0.270 203 E C -1.681 175.077 176.600 0.263 0.000 0.885 203 E CA -0.848 55.596 56.400 0.074 0.000 0.760 203 E CB 1.942 31.641 29.700 -0.001 0.000 1.227 203 E HN 0.264 nan 8.360 nan 0.000 0.434 204 F N 0.193 120.251 119.950 0.180 0.000 2.576 204 F HA 0.576 5.103 4.527 0.000 0.000 0.313 204 F C -1.049 174.746 175.800 -0.009 0.000 1.078 204 F CA -1.030 57.005 58.000 0.058 0.000 0.921 204 F CB 1.192 40.212 39.000 0.034 0.000 1.232 204 F HN 0.186 nan 8.300 nan 0.000 0.459 205 Q N 3.095 122.990 119.800 0.158 0.000 2.271 205 Q HA 0.604 4.944 4.340 0.000 0.000 0.258 205 Q C -0.995 175.071 176.000 0.111 0.000 0.936 205 Q CA -0.472 55.369 55.803 0.063 0.000 0.909 205 Q CB 2.133 30.892 28.738 0.035 0.000 1.253 205 Q HN 0.545 nan 8.270 nan 0.000 0.440 206 I N 2.057 122.668 120.570 0.068 0.000 2.406 206 I HA 0.843 5.013 4.170 0.000 0.000 0.290 206 I C 0.467 176.577 176.117 -0.010 0.000 0.999 206 I CA -0.093 61.238 61.300 0.052 0.000 1.124 206 I CB 0.742 38.791 38.000 0.081 0.000 1.289 206 I HN 0.720 nan 8.210 nan 0.000 0.441 207 G N 7.748 116.524 108.800 -0.040 0.000 2.369 207 G HA2 0.199 4.159 3.960 0.000 0.000 0.307 207 G HA3 0.199 4.159 3.960 0.000 0.000 0.307 207 G C -3.453 171.374 174.900 -0.120 0.000 1.327 207 G CA -0.846 44.201 45.100 -0.087 0.000 0.963 207 G HN 0.328 nan 8.290 nan 0.000 0.590 208 P HA 0.621 nan 4.420 nan 0.000 0.284 208 P C -0.574 176.532 177.300 -0.323 0.000 1.253 208 P CA -0.459 62.502 63.100 -0.232 0.000 0.800 208 P CB 1.324 32.827 31.700 -0.328 0.000 0.961 209 C N 1.570 120.756 119.300 -0.190 0.000 2.498 209 C HA 0.395 4.855 4.460 0.000 0.000 0.316 209 C C 0.243 175.232 174.990 -0.001 0.000 1.209 209 C CA -0.423 58.497 59.018 -0.164 0.000 1.518 209 C CB 1.001 28.685 27.740 -0.093 0.000 2.147 209 C HN 0.599 nan 8.230 nan 0.000 0.483 210 E N 1.496 121.690 120.200 -0.010 0.000 2.194 210 E HA 0.466 4.816 4.350 0.000 0.000 0.284 210 E C 1.018 177.805 176.600 0.311 0.000 1.035 210 E CA 1.011 57.549 56.400 0.230 0.000 0.836 210 E CB 0.480 30.324 29.700 0.241 0.000 1.070 210 E HN 0.982 nan 8.360 nan 0.000 0.401 211 G N 4.442 113.513 108.800 0.450 0.000 2.622 211 G HA2 -0.400 3.560 3.960 0.000 0.000 0.307 211 G HA3 -0.400 3.560 3.960 0.000 0.000 0.307 211 G C 0.822 175.952 174.900 0.384 0.000 1.226 211 G CA 0.273 45.642 45.100 0.447 0.000 0.997 211 G HN 0.643 nan 8.290 nan 0.000 0.551 212 I N 1.915 122.663 120.570 0.297 0.000 2.454 212 I HA -0.008 4.162 4.170 0.000 0.000 0.254 212 I C 2.196 178.538 176.117 0.375 0.000 1.156 212 I CA 2.315 63.808 61.300 0.321 0.000 1.433 212 I CB -0.518 37.627 38.000 0.241 0.000 1.082 212 I HN 0.441 nan 8.210 nan 0.000 0.432 213 D N -0.332 120.245 120.400 0.295 0.000 2.190 213 D HA -0.264 4.376 4.640 0.000 0.000 0.200 213 D C 2.060 178.505 176.300 0.242 0.000 0.992 213 D CA 1.261 55.426 54.000 0.275 0.000 0.854 213 D CB -0.253 40.614 40.800 0.111 0.000 0.936 213 D HN 0.313 nan 8.370 nan 0.000 0.462 214 M N 0.667 120.373 119.600 0.177 0.000 2.115 214 M HA -0.088 4.392 4.480 0.000 0.000 0.258 214 M C 2.121 178.414 176.300 -0.010 0.000 1.071 214 M CA 2.310 57.647 55.300 0.063 0.000 1.100 214 M CB -1.011 31.588 32.600 -0.003 0.000 1.292 214 M HN 0.020 nan 8.290 nan 0.000 0.415 215 G N -0.286 108.477 108.800 -0.062 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 1.266 176.088 174.900 -0.129 0.000 1.177 215 G CA 1.491 46.306 45.100 -0.474 0.000 0.773 215 G HN 0.549 nan 8.290 nan 0.000 0.573 216 D N -0.220 120.399 120.400 0.365 0.000 2.104 216 D HA -0.081 4.559 4.640 0.000 0.000 0.194 216 D C 2.155 178.543 176.300 0.147 0.000 0.994 216 D CA 0.962 55.239 54.000 0.462 0.000 0.830 216 D CB -0.549 40.643 40.800 0.654 0.000 0.959 216 D HN 0.476 nan 8.370 nan 0.000 0.452 217 H N -0.313 118.796 119.070 0.065 0.000 2.321 217 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 217 H C 2.231 177.458 175.328 -0.169 0.000 1.087 217 H CA 0.674 56.688 56.048 -0.057 0.000 1.319 217 H CB -0.090 29.675 29.762 0.005 0.000 1.379 217 H HN 0.059 nan 8.280 nan 0.000 0.501 218 L N 0.316 121.491 121.223 -0.078 0.000 2.017 218 L HA -0.158 4.182 4.340 0.000 0.000 0.208 218 L C 2.130 178.830 176.870 -0.283 0.000 1.073 218 L CA 1.515 56.231 54.840 -0.206 0.000 0.745 218 L CB -0.813 41.019 42.059 -0.377 0.000 0.894 218 L HN 0.244 nan 8.230 nan 0.000 0.432 219 W N -1.098 119.987 121.300 -0.358 0.000 2.335 219 W HA -0.228 4.432 4.660 -0.000 0.000 0.311 219 W C 2.514 178.792 176.519 -0.403 0.000 1.213 219 W CA 1.469 58.562 57.345 -0.419 0.000 1.274 219 W CB -0.454 28.619 29.460 -0.646 0.000 1.148 219 W HN -0.064 nan 8.180 nan 0.000 0.498 220 V N 0.276 120.013 119.914 -0.295 0.000 2.427 220 V HA -0.268 3.852 4.120 0.000 0.000 0.248 220 V C 2.272 178.269 176.094 -0.163 0.000 1.051 220 V CA 1.740 63.861 62.300 -0.299 0.000 1.048 220 V CB -1.459 30.002 31.823 -0.604 0.000 0.666 220 V HN 0.253 nan 8.190 nan 0.000 0.456 221 A N 0.277 122.972 122.820 -0.210 0.000 1.908 221 A HA -0.259 4.061 4.320 0.000 0.000 0.218 221 A C 2.374 179.958 177.584 -0.000 0.000 1.181 221 A CA 2.027 53.965 52.037 -0.166 0.000 0.627 221 A CB -0.490 18.408 19.000 -0.171 0.000 0.818 221 A HN 0.510 nan 8.150 nan 0.000 0.445 222 R N -1.977 118.541 120.500 0.030 0.000 2.073 222 R HA -0.119 4.221 4.340 0.000 0.000 0.234 222 R C 2.017 178.342 176.300 0.041 0.000 1.134 222 R CA 1.628 57.753 56.100 0.042 0.000 0.952 222 R CB -0.549 29.761 30.300 0.016 0.000 0.850 222 R HN 0.598 nan 8.270 nan 0.000 0.433 223 F N 1.476 121.455 119.950 0.047 0.000 2.095 223 F HA -0.199 4.328 4.527 0.000 0.000 0.298 223 F C 1.977 177.825 175.800 0.081 0.000 1.104 223 F CA 1.479 59.538 58.000 0.098 0.000 1.232 223 F CB -0.229 38.819 39.000 0.080 0.000 0.987 223 F HN -0.104 nan 8.300 nan 0.000 0.475 224 I N -0.239 120.434 120.570 0.171 0.000 2.151 224 I HA -0.321 3.849 4.170 0.000 0.000 0.243 224 I C 2.386 178.555 176.117 0.088 0.000 1.080 224 I CA 1.295 62.717 61.300 0.203 0.000 1.339 224 I CB -0.620 37.438 38.000 0.097 0.000 1.039 224 I HN 0.266 nan 8.210 nan 0.000 0.409 225 L N 0.462 121.666 121.223 -0.031 0.000 2.013 225 L HA -0.289 4.051 4.340 0.000 0.000 0.212 225 L C 2.670 179.365 176.870 -0.291 0.000 1.073 225 L CA 2.068 56.733 54.840 -0.291 0.000 0.753 225 L CB -0.925 40.752 42.059 -0.636 0.000 0.890 225 L HN 0.258 nan 8.230 nan 0.000 0.432 226 H N -0.414 118.512 119.070 -0.241 0.000 2.289 226 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 226 H C 2.456 177.544 175.328 -0.400 0.000 1.091 226 H CA 1.557 57.415 56.048 -0.316 0.000 1.274 226 H CB -0.281 29.296 29.762 -0.308 0.000 1.364 226 H HN 0.230 nan 8.280 nan 0.000 0.490 227 R N 0.623 120.836 120.500 -0.479 0.000 2.105 227 R HA -0.082 4.258 4.340 0.000 0.000 0.239 227 R C 2.517 178.592 176.300 -0.374 0.000 1.135 227 R CA 0.619 56.327 56.100 -0.653 0.000 0.967 227 R CB -0.835 28.658 30.300 -1.345 0.000 0.861 227 R HN 0.200 nan 8.270 nan 0.000 0.442 228 V N -0.152 119.696 119.914 -0.111 0.000 2.283 228 V HA -0.273 3.847 4.120 0.000 0.000 0.243 228 V C 2.582 178.703 176.094 0.046 0.000 1.039 228 V CA 1.627 63.958 62.300 0.052 0.000 1.016 228 V CB -0.581 31.347 31.823 0.175 0.000 0.650 228 V HN 0.308 nan 8.190 nan 0.000 0.449 229 C N -0.252 119.041 119.300 -0.013 0.000 2.401 229 C HA -0.212 4.248 4.460 0.000 0.000 0.276 229 C C 2.752 177.707 174.990 -0.059 0.000 1.233 229 C CA 1.474 60.480 59.018 -0.021 0.000 1.753 229 C CB -1.003 26.683 27.740 -0.089 0.000 2.029 229 C HN 0.662 nan 8.230 nan 0.000 0.478 230 E N 0.631 120.751 120.200 -0.134 0.000 2.097 230 E HA -0.264 4.086 4.350 0.000 0.000 0.196 230 E C 1.456 177.948 176.600 -0.180 0.000 1.000 230 E CA 1.689 57.985 56.400 -0.174 0.000 0.804 230 E CB -0.138 29.420 29.700 -0.237 0.000 0.740 230 E HN 0.578 nan 8.360 nan 0.000 0.454 231 D N -0.596 119.675 120.400 -0.215 0.000 2.117 231 D HA -0.128 4.512 4.640 0.000 0.000 0.198 231 D C 1.559 177.661 176.300 -0.331 0.000 0.982 231 D CA 0.905 54.722 54.000 -0.304 0.000 0.828 231 D CB -0.328 40.224 40.800 -0.413 0.000 0.967 231 D HN 0.230 nan 8.370 nan 0.000 0.464 232 F N -0.283 119.569 119.950 -0.163 0.000 2.558 232 F HA 0.149 4.676 4.527 0.000 0.000 0.298 232 F C 1.896 177.569 175.800 -0.212 0.000 1.119 232 F CA 0.716 58.608 58.000 -0.181 0.000 1.451 232 F CB 0.318 39.190 39.000 -0.212 0.000 1.091 232 F HN 0.073 nan 8.300 nan 0.000 0.563 233 G N 0.649 109.412 108.800 -0.062 0.000 2.131 233 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 233 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 233 G C 0.004 174.842 174.900 -0.104 0.000 0.990 233 G CA 0.065 45.094 45.100 -0.118 0.000 0.671 233 G HN 0.475 nan 8.290 nan 0.000 0.521 234 V N -2.259 117.582 119.914 -0.120 0.000 3.166 234 V HA 0.914 5.034 4.120 0.000 0.000 0.317 234 V C 0.413 176.437 176.094 -0.116 0.000 1.136 234 V CA -1.811 60.403 62.300 -0.143 0.000 1.035 234 V CB 2.109 33.754 31.823 -0.296 0.000 1.110 234 V HN 0.302 nan 8.190 nan 0.000 0.450 235 I N 1.541 122.050 120.570 -0.103 0.000 2.441 235 I HA 0.740 4.910 4.170 0.000 0.000 0.295 235 I C 0.346 176.401 176.117 -0.103 0.000 0.994 235 I CA -0.678 60.560 61.300 -0.103 0.000 1.144 235 I CB 1.812 39.751 38.000 -0.103 0.000 1.314 235 I HN 0.957 nan 8.210 nan 0.000 0.445 236 A N 3.955 126.708 122.820 -0.113 0.000 2.290 236 A HA 0.649 4.970 4.320 0.000 0.000 0.310 236 A C -0.209 177.186 177.584 -0.315 0.000 1.202 236 A CA -0.343 51.577 52.037 -0.194 0.000 0.837 236 A CB 0.981 19.760 19.000 -0.367 0.000 1.139 236 A HN 0.617 nan 8.150 nan 0.000 0.509 237 T N 1.710 116.100 114.554 -0.273 0.000 2.807 237 T HA 0.559 4.909 4.350 0.000 0.000 0.279 237 T C -0.211 174.362 174.700 -0.212 0.000 0.993 237 T CA -0.337 61.605 62.100 -0.263 0.000 0.970 237 T CB 0.081 68.873 68.868 -0.126 0.000 0.950 237 T HN 0.414 nan 8.240 nan 0.000 0.441 238 F N 1.878 121.858 119.950 0.050 0.000 2.660 238 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 238 F C 1.500 177.297 175.800 -0.004 0.000 1.103 238 F CA -0.768 57.240 58.000 0.013 0.000 1.340 238 F CB 0.448 39.440 39.000 -0.015 0.000 1.048 238 F HN 0.521 nan 8.300 nan 0.000 0.551 239 D N 3.308 123.783 120.400 0.124 0.000 2.455 239 D HA -0.028 4.612 4.640 0.000 0.000 0.241 239 D C -1.510 174.827 176.300 0.062 0.000 1.138 239 D CA -1.176 52.869 54.000 0.075 0.000 0.877 239 D CB 1.523 42.340 40.800 0.027 0.000 1.187 239 D HN 0.038 nan 8.370 nan 0.000 0.451 240 P HA -0.060 nan 4.420 nan 0.000 0.226 240 P C 0.113 177.437 177.300 0.040 0.000 1.153 240 P CA 0.894 64.021 63.100 0.044 0.000 0.777 240 P CB 0.357 32.085 31.700 0.046 0.000 0.794 241 K N -0.238 120.183 120.400 0.036 0.000 3.050 241 K HA 0.310 4.630 4.320 0.000 0.000 0.185 241 K C -2.357 174.255 176.600 0.020 0.000 1.147 241 K CA -1.521 54.788 56.287 0.036 0.000 0.916 241 K CB 0.566 33.095 32.500 0.049 0.000 1.119 241 K HN -0.229 nan 8.250 nan 0.000 0.605 242 P HA -0.014 nan 4.420 nan 0.000 0.219 242 P C -0.210 177.045 177.300 -0.075 0.000 1.150 242 P CA 0.609 63.672 63.100 -0.061 0.000 0.814 242 P CB 0.292 31.923 31.700 -0.115 0.000 0.787 243 I N -0.059 120.491 120.570 -0.032 0.000 2.439 243 I HA 0.322 4.492 4.170 0.000 0.000 0.285 243 I C -2.629 173.581 176.117 0.156 0.000 1.021 243 I CA -3.586 57.722 61.300 0.013 0.000 1.091 243 I CB 1.404 39.353 38.000 -0.084 0.000 1.242 243 I HN -0.260 nan 8.210 nan 0.000 0.439 244 P HA 0.386 nan 4.420 nan 0.000 0.269 244 P C 0.532 177.987 177.300 0.258 0.000 1.209 244 P CA 0.619 63.823 63.100 0.174 0.000 0.776 244 P CB 0.810 32.599 31.700 0.147 0.000 0.876 245 G N 2.418 111.322 108.800 0.175 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 -0.159 174.745 174.900 0.007 0.000 1.217 245 G CA -0.570 44.610 45.100 0.132 0.000 1.002 245 G HN 0.447 nan 8.290 nan 0.000 0.574 246 N N 1.439 120.068 118.700 -0.119 0.000 3.105 246 N HA 0.285 5.025 4.740 0.000 0.000 0.309 246 N C -1.174 173.974 175.510 -0.604 0.000 1.291 246 N CA 0.480 53.349 53.050 -0.301 0.000 1.153 246 N CB -0.679 37.577 38.487 -0.385 0.000 1.447 246 N HN 0.390 nan 8.380 nan 0.000 0.555 247 W N -0.315 120.905 121.300 -0.133 0.000 3.097 247 W HA 0.320 4.980 4.660 0.000 0.000 0.335 247 W C -0.090 176.364 176.519 -0.108 0.000 1.114 247 W CA -1.001 56.329 57.345 -0.025 0.000 1.231 247 W CB 0.637 30.174 29.460 0.128 0.000 1.388 247 W HN -0.123 nan 8.180 nan 0.000 0.485 248 N N 1.175 119.981 118.700 0.177 0.000 2.356 248 N HA 0.208 4.948 4.740 0.000 0.000 0.252 248 N C 0.553 176.104 175.510 0.068 0.000 1.241 248 N CA 0.796 53.893 53.050 0.078 0.000 0.861 248 N CB 0.607 39.152 38.487 0.098 0.000 1.075 248 N HN 0.619 nan 8.380 nan 0.000 0.461 249 G N 0.028 108.849 108.800 0.036 0.000 2.616 249 G HA2 0.554 4.514 3.960 0.000 0.000 0.268 249 G HA3 0.554 4.514 3.960 0.000 0.000 0.268 249 G C -0.945 173.970 174.900 0.024 0.000 1.213 249 G CA -0.323 44.799 45.100 0.037 0.000 0.926 249 G HN 0.657 nan 8.290 nan 0.000 0.523 250 A N -0.598 122.232 122.820 0.016 0.000 2.318 250 A HA 0.841 5.161 4.320 0.000 0.000 0.317 250 A C 0.307 177.876 177.584 -0.024 0.000 1.159 250 A CA 0.091 52.122 52.037 -0.010 0.000 0.799 250 A CB 1.439 20.448 19.000 0.015 0.000 1.194 250 A HN 1.402 nan 8.150 nan 0.000 0.479 251 G N -0.903 107.844 108.800 -0.088 0.000 2.788 251 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 251 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 251 G C -0.864 173.922 174.900 -0.191 0.000 1.305 251 G CA -0.344 44.697 45.100 -0.098 0.000 1.005 251 G HN 1.060 nan 8.290 nan 0.000 0.496 252 C N 1.278 120.491 119.300 -0.145 0.000 3.414 252 C HA 0.443 4.903 4.460 0.000 0.000 0.208 252 C C 0.392 175.336 174.990 -0.077 0.000 1.422 252 C CA -0.691 58.209 59.018 -0.196 0.000 1.437 252 C CB -2.303 25.281 27.740 -0.259 0.000 1.850 252 C HN 0.744 nan 8.230 nan 0.000 0.481 253 H N 1.646 120.653 119.070 -0.105 0.000 3.094 253 H HA 0.069 4.625 4.556 -0.000 0.000 0.320 253 H C 0.506 175.788 175.328 -0.077 0.000 1.000 253 H CA 0.598 56.610 56.048 -0.061 0.000 1.413 253 H CB 0.666 30.422 29.762 -0.010 0.000 1.405 253 H HN 0.425 nan 8.280 nan 0.000 0.586 254 T N 4.952 119.540 114.554 0.057 0.000 2.770 254 T HA 0.144 4.494 4.350 0.000 0.000 0.283 254 T C 0.140 174.878 174.700 0.063 0.000 0.988 254 T CA -1.083 61.028 62.100 0.018 0.000 0.957 254 T CB 0.612 69.448 68.868 -0.054 0.000 0.930 254 T HN 0.523 nan 8.240 nan 0.000 0.443 255 N N 2.315 121.054 118.700 0.065 0.000 2.479 255 N HA 0.541 5.281 4.740 0.000 0.000 0.285 255 N C -1.187 174.403 175.510 0.133 0.000 1.075 255 N CA -0.387 52.685 53.050 0.037 0.000 0.967 255 N CB 1.247 39.627 38.487 -0.179 0.000 1.137 255 N HN 0.472 nan 8.380 nan 0.000 0.472 256 F N 0.925 120.741 119.950 -0.224 0.000 2.578 256 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 256 F C -0.885 174.792 175.800 -0.205 0.000 1.094 256 F CA -1.042 56.779 58.000 -0.298 0.000 0.923 256 F CB 1.283 40.034 39.000 -0.414 0.000 1.230 256 F HN 0.491 nan 8.300 nan 0.000 0.450 257 S N 2.412 117.780 115.700 -0.552 0.000 2.537 257 S HA 0.730 5.200 4.470 0.000 0.000 0.271 257 S C -0.935 173.273 174.600 -0.653 0.000 1.148 257 S CA -0.366 57.494 58.200 -0.566 0.000 0.868 257 S CB 1.391 64.501 63.200 -0.150 0.000 1.115 257 S HN 0.959 nan 8.310 nan 0.000 0.461 258 T N -0.595 113.616 114.554 -0.570 0.000 2.948 258 T HA 0.505 4.855 4.350 0.000 0.000 0.285 258 T C 1.042 175.493 174.700 -0.414 0.000 1.019 258 T CA -0.877 60.969 62.100 -0.423 0.000 1.013 258 T CB 1.397 70.076 68.868 -0.315 0.000 1.117 258 T HN 0.756 nan 8.240 nan 0.000 0.533 259 K N 0.248 120.426 120.400 -0.370 0.000 2.044 259 K HA -0.191 4.129 4.320 0.000 0.000 0.210 259 K C 2.449 178.863 176.600 -0.310 0.000 1.049 259 K CA 1.604 57.689 56.287 -0.336 0.000 0.927 259 K CB -0.922 31.470 32.500 -0.180 0.000 0.713 259 K HN 0.724 nan 8.250 nan 0.000 0.443 260 A N 1.148 123.755 122.820 -0.355 0.000 1.903 260 A HA -0.240 4.080 4.320 0.000 0.000 0.219 260 A C 2.137 179.483 177.584 -0.396 0.000 1.191 260 A CA 2.222 53.950 52.037 -0.514 0.000 0.638 260 A CB -0.539 17.952 19.000 -0.847 0.000 0.823 260 A HN 0.381 nan 8.150 nan 0.000 0.451 261 M N -1.606 117.820 119.600 -0.288 0.000 2.254 261 M HA -0.081 4.399 4.480 0.000 0.000 0.265 261 M C 2.335 178.578 176.300 -0.096 0.000 1.066 261 M CA 1.145 56.370 55.300 -0.124 0.000 1.123 261 M CB -0.221 32.316 32.600 -0.105 0.000 1.388 261 M HN 0.355 nan 8.290 nan 0.000 0.425 262 R N 0.137 120.540 120.500 -0.162 0.000 2.093 262 R HA 0.032 4.372 4.340 0.000 0.000 0.224 262 R C 0.535 176.783 176.300 -0.087 0.000 1.101 262 R CA 0.613 56.638 56.100 -0.124 0.000 0.979 262 R CB -0.065 30.096 30.300 -0.231 0.000 0.877 262 R HN 0.449 nan 8.270 nan 0.000 0.441 263 E N 0.906 121.038 120.200 -0.113 0.000 2.369 263 E HA -0.002 4.348 4.350 0.000 0.000 0.255 263 E C -0.363 176.217 176.600 -0.033 0.000 1.172 263 E CA -0.448 55.908 56.400 -0.073 0.000 0.932 263 E CB 0.527 30.173 29.700 -0.091 0.000 1.040 263 E HN -0.088 nan 8.360 nan 0.000 0.454 264 E N 1.566 121.758 120.200 -0.014 0.000 2.481 264 E HA -0.136 4.214 4.350 0.000 0.000 0.263 264 E C -0.375 176.244 176.600 0.031 0.000 0.992 264 E CA 0.580 56.985 56.400 0.007 0.000 0.938 264 E CB 0.031 29.735 29.700 0.007 0.000 0.933 264 E HN 0.443 nan 8.360 nan 0.000 0.453 265 N N 2.070 120.791 118.700 0.035 0.000 2.714 265 N HA -0.211 4.529 4.740 0.000 0.000 0.250 265 N C 0.828 176.404 175.510 0.110 0.000 1.117 265 N CA 0.844 53.926 53.050 0.052 0.000 0.719 265 N CB -1.198 37.316 38.487 0.046 0.000 1.081 265 N HN 0.635 nan 8.380 nan 0.000 0.557 266 G N 0.435 109.296 108.800 0.102 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 1.589 176.589 174.900 0.167 0.000 1.121 266 G CA 0.822 46.020 45.100 0.163 0.000 0.766 266 G HN 0.353 nan 8.290 nan 0.000 0.553 267 L N 0.853 122.120 121.223 0.074 0.000 2.197 267 L HA -0.090 4.250 4.340 0.000 0.000 0.215 267 L C 2.489 179.364 176.870 0.008 0.000 1.095 267 L CA 2.199 57.057 54.840 0.030 0.000 0.764 267 L CB -0.407 41.653 42.059 0.001 0.000 0.897 267 L HN 0.227 nan 8.230 nan 0.000 0.436 268 K N -1.426 118.972 120.400 -0.004 0.000 2.026 268 K HA -0.229 4.091 4.320 0.000 0.000 0.208 268 K C 2.119 178.609 176.600 -0.183 0.000 1.048 268 K CA 2.111 58.317 56.287 -0.134 0.000 0.929 268 K CB -0.358 31.996 32.500 -0.244 0.000 0.713 268 K HN 0.430 nan 8.250 nan 0.000 0.439 269 Y N 0.854 121.130 120.300 -0.041 0.000 2.263 269 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 269 Y C 2.172 178.043 175.900 -0.048 0.000 1.130 269 Y CA 0.875 58.952 58.100 -0.039 0.000 1.179 269 Y CB -0.193 38.243 38.460 -0.041 0.000 0.998 269 Y HN 0.003 nan 8.280 nan 0.000 0.532 270 I N 0.278 120.912 120.570 0.107 0.000 2.091 270 I HA -0.367 3.803 4.170 0.000 0.000 0.239 270 I C 2.165 178.194 176.117 -0.147 0.000 1.061 270 I CA 1.837 63.134 61.300 -0.006 0.000 1.317 270 I CB -0.369 37.653 38.000 0.037 0.000 1.031 270 I HN 0.246 nan 8.210 nan 0.000 0.401 271 E N 0.225 120.364 120.200 -0.102 0.000 2.153 271 E HA -0.235 4.115 4.350 0.000 0.000 0.194 271 E C 2.082 178.617 176.600 -0.107 0.000 0.988 271 E CA 1.005 57.336 56.400 -0.115 0.000 0.811 271 E CB 0.015 29.663 29.700 -0.086 0.000 0.746 271 E HN 0.453 nan 8.360 nan 0.000 0.466 272 E N -0.091 120.054 120.200 -0.090 0.000 2.051 272 E HA -0.157 4.193 4.350 0.000 0.000 0.192 272 E C 2.123 178.701 176.600 -0.037 0.000 0.991 272 E CA 1.524 57.884 56.400 -0.067 0.000 0.799 272 E CB 0.098 29.758 29.700 -0.068 0.000 0.748 272 E HN 0.206 nan 8.360 nan 0.000 0.449 273 S N 0.645 116.331 115.700 -0.022 0.000 2.406 273 S HA -0.074 4.396 4.470 0.000 0.000 0.228 273 S C 2.056 176.614 174.600 -0.070 0.000 1.020 273 S CA 0.487 58.703 58.200 0.026 0.000 0.965 273 S CB -0.315 62.991 63.200 0.177 0.000 0.798 273 S HN 0.163 nan 8.310 nan 0.000 0.488 274 I N 1.903 122.334 120.570 -0.232 0.000 2.208 274 I HA -0.214 3.956 4.170 0.000 0.000 0.245 274 I C 2.898 178.963 176.117 -0.087 0.000 1.097 274 I CA 1.686 62.883 61.300 -0.171 0.000 1.363 274 I CB -0.386 37.492 38.000 -0.203 0.000 1.051 274 I HN 0.269 nan 8.210 nan 0.000 0.413 275 E N 1.668 121.810 120.200 -0.096 0.000 2.038 275 E HA -0.246 4.104 4.350 0.000 0.000 0.195 275 E C 2.045 178.566 176.600 -0.132 0.000 1.000 275 E CA 1.769 58.104 56.400 -0.108 0.000 0.803 275 E CB -0.077 29.576 29.700 -0.078 0.000 0.750 275 E HN 0.313 nan 8.360 nan 0.000 0.448 276 K N -0.226 120.130 120.400 -0.073 0.000 2.147 276 K HA -0.082 4.238 4.320 0.000 0.000 0.205 276 K C 2.276 178.826 176.600 -0.083 0.000 1.049 276 K CA 1.193 57.454 56.287 -0.044 0.000 0.936 276 K CB -0.183 32.336 32.500 0.032 0.000 0.722 276 K HN 0.167 nan 8.250 nan 0.000 0.446 277 L N 1.026 122.184 121.223 -0.108 0.000 2.056 277 L HA -0.198 4.142 4.340 0.000 0.000 0.207 277 L C 2.597 179.146 176.870 -0.536 0.000 1.078 277 L CA 1.433 56.170 54.840 -0.172 0.000 0.749 277 L CB -0.645 41.435 42.059 0.035 0.000 0.901 277 L HN 0.293 nan 8.230 nan 0.000 0.433 278 S N -0.381 114.754 115.700 -0.941 0.000 2.419 278 S HA -0.245 4.225 4.470 0.000 0.000 0.235 278 S C 1.799 176.022 174.600 -0.629 0.000 1.019 278 S CA 1.225 58.541 58.200 -1.474 0.000 0.982 278 S CB -0.316 62.336 63.200 -0.914 0.000 0.789 278 S HN 0.364 nan 8.310 nan 0.000 0.490 279 K N 0.189 120.390 120.400 -0.333 0.000 2.444 279 K HA 0.291 4.611 4.320 0.000 0.000 0.193 279 K C 1.287 177.851 176.600 -0.060 0.000 1.024 279 K CA 0.113 56.310 56.287 -0.151 0.000 1.077 279 K CB 0.197 32.639 32.500 -0.097 0.000 0.833 279 K HN 0.239 nan 8.250 nan 0.000 0.517 280 R N -1.063 119.413 120.500 -0.039 0.000 2.615 280 R HA 0.073 4.413 4.340 0.000 0.000 0.448 280 R C 0.553 176.999 176.300 0.244 0.000 1.009 280 R CA -0.020 56.152 56.100 0.120 0.000 1.111 280 R CB 0.141 30.537 30.300 0.161 0.000 1.461 280 R HN 0.151 nan 8.270 nan 0.000 0.587 281 H N 0.844 119.963 119.070 0.082 0.000 2.265 281 H HA -0.201 4.355 4.556 0.000 0.000 0.295 281 H C 1.946 177.367 175.328 0.156 0.000 1.084 281 H CA 2.366 58.518 56.048 0.173 0.000 1.261 281 H CB 0.439 30.331 29.762 0.217 0.000 1.360 281 H HN 0.054 nan 8.280 nan 0.000 0.487 282 Q N -0.703 119.197 119.800 0.166 0.000 2.112 282 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 282 Q C 2.145 178.168 176.000 0.039 0.000 0.987 282 Q CA 2.110 57.955 55.803 0.070 0.000 0.858 282 Q CB -0.716 28.090 28.738 0.113 0.000 0.905 282 Q HN 0.740 nan 8.270 nan 0.000 0.420 283 Y N -0.790 119.503 120.300 -0.011 0.000 2.242 283 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 283 Y C 2.074 177.872 175.900 -0.171 0.000 1.137 283 Y CA 1.901 59.968 58.100 -0.055 0.000 1.181 283 Y CB -0.063 38.390 38.460 -0.012 0.000 0.989 283 Y HN 0.305 nan 8.280 nan 0.000 0.527 284 H N -0.789 118.196 119.070 -0.142 0.000 2.363 284 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 284 H C 2.181 177.006 175.328 -0.838 0.000 1.074 284 H CA 1.524 57.246 56.048 -0.543 0.000 1.354 284 H CB 0.142 29.598 29.762 -0.510 0.000 1.397 284 H HN 0.296 nan 8.280 nan 0.000 0.516 285 I N 1.124 121.421 120.570 -0.456 0.000 2.151 285 I HA -0.284 3.886 4.170 0.000 0.000 0.243 285 I C 2.499 178.502 176.117 -0.190 0.000 1.080 285 I CA 1.147 62.267 61.300 -0.300 0.000 1.339 285 I CB -0.992 36.857 38.000 -0.251 0.000 1.039 285 I HN 0.170 nan 8.210 nan 0.000 0.409 286 R N 0.185 120.554 120.500 -0.217 0.000 2.139 286 R HA -0.143 4.197 4.340 0.000 0.000 0.243 286 R C 1.962 178.154 176.300 -0.179 0.000 1.145 286 R CA 1.551 57.538 56.100 -0.187 0.000 0.976 286 R CB -0.133 30.024 30.300 -0.238 0.000 0.866 286 R HN 0.412 nan 8.270 nan 0.000 0.449 287 A N -1.300 121.373 122.820 -0.246 0.000 2.267 287 A HA 0.053 4.373 4.320 0.000 0.000 0.213 287 A C 0.992 178.701 177.584 0.209 0.000 1.192 287 A CA 0.073 52.048 52.037 -0.104 0.000 0.851 287 A CB 0.074 18.930 19.000 -0.238 0.000 0.881 287 A HN 0.379 nan 8.150 nan 0.000 0.494 288 Y N 0.283 120.546 120.300 -0.061 0.000 2.468 288 Y HA 0.206 4.756 4.550 0.000 0.000 0.268 288 Y C -0.079 175.807 175.900 -0.023 0.000 1.177 288 Y CA -0.154 57.930 58.100 -0.026 0.000 1.265 288 Y CB 0.367 38.830 38.460 0.005 0.000 1.103 288 Y HN 0.640 nan 8.280 nan 0.000 0.522 289 D N -3.134 117.340 120.400 0.122 0.000 2.706 289 D HA 0.134 4.774 4.640 0.000 0.000 0.227 289 D C -2.909 173.427 176.300 0.060 0.000 1.233 289 D CA -1.948 52.094 54.000 0.070 0.000 0.768 289 D CB 1.423 42.261 40.800 0.063 0.000 1.490 289 D HN -0.332 nan 8.370 nan 0.000 0.458 290 P HA 0.045 nan 4.420 nan 0.000 0.239 290 P C 0.103 177.431 177.300 0.047 0.000 1.184 290 P CA 0.595 63.737 63.100 0.070 0.000 0.760 290 P CB 0.194 31.951 31.700 0.096 0.000 0.884 291 K N -0.870 119.552 120.400 0.037 0.000 2.593 291 K HA 0.331 4.651 4.320 0.000 0.000 0.208 291 K C 0.906 177.516 176.600 0.016 0.000 1.051 291 K CA 0.182 56.484 56.287 0.024 0.000 1.111 291 K CB -0.164 32.350 32.500 0.024 0.000 0.849 291 K HN 0.016 nan 8.250 nan 0.000 0.479 292 G N 0.612 109.418 108.800 0.010 0.000 2.166 292 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 292 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 292 G C 0.691 175.584 174.900 -0.010 0.000 0.986 292 G CA 0.566 45.660 45.100 -0.011 0.000 0.683 292 G HN 0.600 nan 8.290 nan 0.000 0.527 293 G N -2.266 106.540 108.800 0.011 0.000 2.260 293 G HA2 -0.021 3.939 3.960 0.000 0.000 0.179 293 G HA3 -0.021 3.939 3.960 0.000 0.000 0.179 293 G C 0.962 175.880 174.900 0.029 0.000 1.002 293 G CA 0.470 45.580 45.100 0.018 0.000 0.677 293 G HN 0.897 nan 8.290 nan 0.000 0.486 294 L N 1.508 122.746 121.223 0.026 0.000 2.093 294 L HA 0.156 4.496 4.340 0.000 0.000 0.208 294 L C 2.336 179.227 176.870 0.036 0.000 1.085 294 L CA 2.306 57.163 54.840 0.029 0.000 0.755 294 L CB -0.536 41.537 42.059 0.023 0.000 0.904 294 L HN 0.202 nan 8.230 nan 0.000 0.435 295 D N -0.931 119.492 120.400 0.038 0.000 2.097 295 D HA -0.156 4.484 4.640 0.000 0.000 0.197 295 D C 1.935 178.265 176.300 0.050 0.000 0.984 295 D CA 0.796 54.822 54.000 0.043 0.000 0.826 295 D CB -0.123 40.704 40.800 0.044 0.000 0.973 295 D HN 0.191 nan 8.370 nan 0.000 0.460 296 N N 0.617 119.351 118.700 0.055 0.000 2.309 296 N HA -0.070 4.670 4.740 0.000 0.000 0.182 296 N C 1.569 177.119 175.510 0.066 0.000 1.018 296 N CA 0.844 53.933 53.050 0.066 0.000 0.876 296 N CB -0.092 38.443 38.487 0.080 0.000 0.972 296 N HN 0.065 nan 8.380 nan 0.000 0.434 297 A N 0.970 123.825 122.820 0.058 0.000 1.986 297 A HA -0.142 4.178 4.320 0.000 0.000 0.220 297 A C 2.164 179.787 177.584 0.065 0.000 1.171 297 A CA 1.206 53.278 52.037 0.059 0.000 0.640 297 A CB -0.361 18.669 19.000 0.051 0.000 0.811 297 A HN 0.326 nan 8.150 nan 0.000 0.451 298 R N -1.462 119.076 120.500 0.063 0.000 2.236 298 R HA 0.021 4.361 4.340 0.000 0.000 0.208 298 R C 2.307 178.652 176.300 0.075 0.000 1.036 298 R CA 1.133 57.274 56.100 0.069 0.000 1.001 298 R CB -0.109 30.227 30.300 0.060 0.000 0.896 298 R HN 0.620 nan 8.270 nan 0.000 0.464 299 R N 0.633 121.177 120.500 0.073 0.000 2.103 299 R HA 0.124 4.464 4.340 0.000 0.000 0.212 299 R C 0.225 176.577 176.300 0.087 0.000 1.107 299 R CA 0.247 56.393 56.100 0.077 0.000 1.025 299 R CB 0.293 30.635 30.300 0.070 0.000 0.929 299 R HN 0.037 nan 8.270 nan 0.000 0.456 300 L N 2.927 124.198 121.223 0.080 0.000 2.401 300 L HA 0.185 4.525 4.340 0.000 0.000 0.283 300 L C 0.330 177.224 176.870 0.039 0.000 1.151 300 L CA -0.135 54.747 54.840 0.069 0.000 0.942 300 L CB 1.292 43.400 42.059 0.082 0.000 1.283 300 L HN 0.377 nan 8.230 nan 0.000 0.442 301 T N -3.188 111.376 114.554 0.017 0.000 3.058 301 T HA 0.338 4.688 4.350 0.000 0.000 0.278 301 T C 1.237 175.741 174.700 -0.325 0.000 0.974 301 T CA 0.310 62.377 62.100 -0.056 0.000 0.893 301 T CB 1.113 70.043 68.868 0.104 0.000 1.138 301 T HN 0.667 nan 8.240 nan 0.000 0.529 302 G N 1.838 110.491 108.800 -0.245 0.000 2.729 302 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 302 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 302 G C 0.012 174.736 174.900 -0.293 0.000 1.252 302 G CA -0.177 44.703 45.100 -0.367 0.000 0.751 302 G HN 0.584 nan 8.290 nan 0.000 0.527 303 F N 1.879 121.841 119.950 0.021 0.000 2.480 303 F HA 0.482 5.009 4.527 -0.000 0.000 0.319 303 F C 1.834 177.642 175.800 0.013 0.000 1.230 303 F CA 0.504 58.459 58.000 -0.074 0.000 1.285 303 F CB -0.020 38.881 39.000 -0.166 0.000 1.208 303 F HN 0.437 nan 8.300 nan 0.000 0.579 304 H N -0.998 118.187 119.070 0.190 0.000 2.791 304 H HA -0.189 4.367 4.556 0.000 0.000 0.302 304 H C -0.043 175.320 175.328 0.059 0.000 1.198 304 H CA 0.522 56.625 56.048 0.092 0.000 1.145 304 H CB -2.202 27.616 29.762 0.094 0.000 1.385 304 H HN 0.773 nan 8.280 nan 0.000 0.409 305 E N -0.790 119.470 120.200 0.100 0.000 2.271 305 E HA -0.178 4.172 4.350 0.000 0.000 0.223 305 E C 0.138 176.785 176.600 0.078 0.000 1.223 305 E CA 1.073 57.510 56.400 0.061 0.000 0.704 305 E CB -1.107 28.619 29.700 0.044 0.000 1.194 305 E HN 0.761 nan 8.360 nan 0.000 0.375 306 T N -2.879 111.716 114.554 0.068 0.000 2.906 306 T HA 0.674 5.024 4.350 0.000 0.000 0.295 306 T C 0.292 174.993 174.700 0.002 0.000 1.075 306 T CA -0.494 61.642 62.100 0.060 0.000 1.005 306 T CB 1.936 70.858 68.868 0.089 0.000 1.136 306 T HN 0.239 nan 8.240 nan 0.000 0.498 307 S N 1.876 117.576 115.700 -0.001 0.000 2.614 307 S HA 0.329 4.799 4.470 0.000 0.000 0.265 307 S C 0.177 174.760 174.600 -0.028 0.000 1.303 307 S CA -0.984 57.196 58.200 -0.034 0.000 1.000 307 S CB 0.240 63.418 63.200 -0.038 0.000 0.935 307 S HN 0.828 nan 8.310 nan 0.000 0.551 308 N N 0.345 119.011 118.700 -0.056 0.000 2.520 308 N HA 0.093 4.833 4.740 0.000 0.000 0.273 308 N C 0.907 176.445 175.510 0.047 0.000 1.155 308 N CA -0.233 52.792 53.050 -0.041 0.000 0.967 308 N CB 0.691 39.131 38.487 -0.078 0.000 1.092 308 N HN 0.808 nan 8.380 nan 0.000 0.457 309 I N 3.315 123.932 120.570 0.078 0.000 2.530 309 I HA -0.274 3.896 4.170 0.000 0.000 0.257 309 I C 1.087 177.358 176.117 0.256 0.000 1.179 309 I CA 0.992 62.386 61.300 0.157 0.000 1.440 309 I CB 0.104 38.165 38.000 0.102 0.000 1.087 309 I HN 0.509 nan 8.210 nan 0.000 0.440 310 N N 0.614 119.400 118.700 0.144 0.000 2.333 310 N HA -0.002 4.738 4.740 0.000 0.000 0.178 310 N C -0.244 175.288 175.510 0.035 0.000 1.018 310 N CA 0.717 53.842 53.050 0.126 0.000 0.882 310 N CB 0.060 38.581 38.487 0.057 0.000 0.984 310 N HN 0.377 nan 8.380 nan 0.000 0.434 311 D N 0.193 120.544 120.400 -0.080 0.000 2.308 311 D HA 0.125 4.765 4.640 0.000 0.000 0.242 311 D C -0.651 175.413 176.300 -0.394 0.000 1.059 311 D CA -0.515 53.368 54.000 -0.195 0.000 0.830 311 D CB 1.517 42.259 40.800 -0.096 0.000 1.161 311 D HN -0.062 nan 8.370 nan 0.000 0.494 312 F N 2.085 121.665 119.950 -0.618 0.000 2.429 312 F HA 0.280 4.807 4.527 -0.000 0.000 0.348 312 F C 0.325 176.018 175.800 -0.179 0.000 1.109 312 F CA 0.268 58.009 58.000 -0.432 0.000 1.232 312 F CB 0.683 39.508 39.000 -0.292 0.000 1.157 312 F HN 0.321 nan 8.300 nan 0.000 0.564 313 S N 3.682 119.027 115.700 -0.590 0.000 2.565 313 S HA 0.902 5.372 4.470 0.000 0.000 0.269 313 S C -1.241 173.122 174.600 -0.395 0.000 1.153 313 S CA -0.595 57.445 58.200 -0.266 0.000 0.835 313 S CB 1.277 64.384 63.200 -0.155 0.000 1.122 313 S HN 1.155 nan 8.310 nan 0.000 0.462 314 A N 0.167 122.915 122.820 -0.121 0.000 2.556 314 A HA 1.070 5.390 4.320 0.000 0.000 0.294 314 A C -0.066 177.495 177.584 -0.038 0.000 1.091 314 A CA -0.477 51.512 52.037 -0.080 0.000 0.704 314 A CB 1.389 20.404 19.000 0.025 0.000 1.300 314 A HN 2.263 nan 8.150 nan 0.000 0.406 315 G N -0.908 107.873 108.800 -0.032 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 -1.399 173.490 174.900 -0.018 0.000 1.516 315 G CA -0.346 44.739 45.100 -0.024 0.000 0.824 315 G HN 1.214 nan 8.290 nan 0.000 0.535 316 V N 1.445 121.349 119.914 -0.016 0.000 2.555 316 V HA 0.439 4.559 4.120 0.000 0.000 0.286 316 V C 1.505 177.592 176.094 -0.012 0.000 1.044 316 V CA 0.798 63.089 62.300 -0.015 0.000 1.026 316 V CB 0.702 32.515 31.823 -0.017 0.000 0.981 316 V HN 2.479 nan 8.190 nan 0.000 0.480 317 A N 4.029 126.844 122.820 -0.007 0.000 2.596 317 A HA -0.223 4.097 4.320 0.000 0.000 0.300 317 A C 0.604 178.184 177.584 -0.006 0.000 1.495 317 A CA 1.117 53.154 52.037 -0.001 0.000 0.769 317 A CB -1.605 17.397 19.000 0.003 0.000 1.047 317 A HN 0.929 nan 8.150 nan 0.000 0.436 318 N N -0.032 118.660 118.700 -0.013 0.000 2.527 318 N HA 0.317 5.057 4.740 0.000 0.000 0.236 318 N C 1.166 176.660 175.510 -0.026 0.000 0.999 318 N CA -0.800 52.237 53.050 -0.022 0.000 0.935 318 N CB 0.432 38.900 38.487 -0.032 0.000 1.132 318 N HN 0.335 nan 8.380 nan 0.000 0.511 319 R N 1.946 122.435 120.500 -0.018 0.000 2.152 319 R HA -0.002 4.338 4.340 0.000 0.000 0.232 319 R C 1.250 177.539 176.300 -0.018 0.000 1.117 319 R CA 0.953 57.045 56.100 -0.012 0.000 0.981 319 R CB -0.350 29.949 30.300 -0.002 0.000 0.870 319 R HN 0.547 nan 8.270 nan 0.000 0.451 320 G N -0.203 108.580 108.800 -0.027 0.000 3.141 320 G HA2 0.301 4.261 3.960 0.000 0.000 0.218 320 G HA3 0.301 4.261 3.960 0.000 0.000 0.218 320 G C 0.231 175.096 174.900 -0.058 0.000 1.170 320 G CA 0.267 45.347 45.100 -0.034 0.000 0.769 320 G HN 0.322 nan 8.290 nan 0.000 0.546 321 A N -0.416 122.361 122.820 -0.073 0.000 2.269 321 A HA 0.688 5.008 4.320 0.000 0.000 0.319 321 A C 1.513 179.012 177.584 -0.142 0.000 1.110 321 A CA 0.032 51.999 52.037 -0.115 0.000 0.847 321 A CB 1.029 19.961 19.000 -0.113 0.000 1.161 321 A HN 0.079 nan 8.150 nan 0.000 0.497 322 S N -0.336 115.218 115.700 -0.244 0.000 2.368 322 S HA 0.010 4.480 4.470 0.000 0.000 0.225 322 S C 0.623 175.116 174.600 -0.179 0.000 1.030 322 S CA 1.070 59.116 58.200 -0.256 0.000 0.999 322 S CB -0.230 62.629 63.200 -0.568 0.000 0.844 322 S HN 0.531 nan 8.310 nan 0.000 0.459 323 I N 0.878 121.322 120.570 -0.210 0.000 2.545 323 I HA 0.447 4.617 4.170 0.000 0.000 0.292 323 I C -0.122 175.993 176.117 -0.004 0.000 1.040 323 I CA -0.490 60.800 61.300 -0.016 0.000 1.068 323 I CB 1.832 39.861 38.000 0.049 0.000 1.251 323 I HN 0.054 nan 8.210 nan 0.000 0.424 324 R N 6.041 126.578 120.500 0.061 0.000 2.494 324 R HA 0.690 5.030 4.340 0.000 0.000 0.305 324 R C -1.362 174.995 176.300 0.094 0.000 0.959 324 R CA -0.588 55.536 56.100 0.040 0.000 0.864 324 R CB 1.584 31.889 30.300 0.009 0.000 1.159 324 R HN 0.568 nan 8.270 nan 0.000 0.446 325 I N 6.744 127.341 120.570 0.044 0.000 2.304 325 I HA 0.301 4.471 4.170 0.000 0.000 0.291 325 I C -1.990 174.111 176.117 -0.028 0.000 1.018 325 I CA -2.544 58.766 61.300 0.016 0.000 1.260 325 I CB 1.689 39.685 38.000 -0.008 0.000 1.390 325 I HN 0.431 nan 8.210 nan 0.000 0.475 326 P HA 0.019 nan 4.420 nan 0.000 0.265 326 P C 0.625 177.893 177.300 -0.054 0.000 1.187 326 P CA -0.075 62.987 63.100 -0.064 0.000 0.766 326 P CB 0.631 32.241 31.700 -0.151 0.000 0.820 327 R N 2.053 122.543 120.500 -0.017 0.000 2.094 327 R HA -0.191 4.149 4.340 0.000 0.000 0.239 327 R C 1.920 178.208 176.300 -0.019 0.000 1.137 327 R CA 2.657 58.750 56.100 -0.012 0.000 0.943 327 R CB -0.958 29.344 30.300 0.003 0.000 0.850 327 R HN 0.632 nan 8.270 nan 0.000 0.433 328 T N -2.008 112.539 114.554 -0.013 0.000 3.035 328 T HA -0.001 4.349 4.350 0.000 0.000 0.268 328 T C 1.834 176.513 174.700 -0.034 0.000 1.109 328 T CA 0.974 63.068 62.100 -0.009 0.000 1.119 328 T CB -0.003 68.875 68.868 0.016 0.000 0.900 328 T HN 0.059 nan 8.240 nan 0.000 0.503 329 V N 1.596 121.459 119.914 -0.085 0.000 2.379 329 V HA 0.077 4.197 4.120 0.000 0.000 0.245 329 V C 3.062 179.116 176.094 -0.067 0.000 1.044 329 V CA 1.766 63.995 62.300 -0.119 0.000 1.036 329 V CB -1.298 30.366 31.823 -0.264 0.000 0.664 329 V HN 0.670 nan 8.190 nan 0.000 0.453 330 G N -0.753 108.015 108.800 -0.054 0.000 2.418 330 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 330 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 330 G C 1.448 176.335 174.900 -0.022 0.000 1.158 330 G CA 0.598 45.678 45.100 -0.033 0.000 0.771 330 G HN 0.472 nan 8.290 nan 0.000 0.545 331 Q N 0.720 120.510 119.800 -0.017 0.000 1.975 331 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 331 Q C 2.170 178.166 176.000 -0.006 0.000 0.990 331 Q CA 1.586 57.384 55.803 -0.008 0.000 0.845 331 Q CB -0.493 28.244 28.738 -0.002 0.000 0.913 331 Q HN 0.637 nan 8.270 nan 0.000 0.420 332 E N 0.554 120.750 120.200 -0.006 0.000 2.489 332 E HA 0.020 4.370 4.350 0.000 0.000 0.193 332 E C -0.200 176.400 176.600 -0.001 0.000 1.057 332 E CA -0.181 56.219 56.400 0.000 0.000 0.866 332 E CB 0.107 29.811 29.700 0.007 0.000 0.916 332 E HN 0.247 nan 8.360 nan 0.000 0.500 333 K N 0.610 121.006 120.400 -0.007 0.000 3.130 333 K HA -0.263 4.057 4.320 0.000 0.000 0.282 333 K C -0.404 176.199 176.600 0.005 0.000 1.145 333 K CA 1.172 57.457 56.287 -0.004 0.000 0.831 333 K CB -1.865 30.635 32.500 -0.001 0.000 1.226 333 K HN 0.288 nan 8.250 nan 0.000 0.478 334 K N -1.997 118.403 120.400 -0.001 0.000 2.556 334 K HA 0.737 5.057 4.320 0.000 0.000 0.274 334 K C 0.303 176.899 176.600 -0.006 0.000 0.966 334 K CA -0.652 55.638 56.287 0.004 0.000 0.865 334 K CB 2.431 34.935 32.500 0.007 0.000 1.444 334 K HN 0.054 nan 8.250 nan 0.000 0.433 335 G N 0.182 108.988 108.800 0.009 0.000 2.013 335 G HA2 0.074 4.034 3.960 0.000 0.000 0.076 335 G HA3 0.074 4.034 3.960 0.000 0.000 0.076 335 G C -1.757 173.212 174.900 0.116 0.000 1.053 335 G CA -0.010 45.120 45.100 0.051 0.000 1.230 335 G HN 1.156 nan 8.290 nan 0.000 0.431 336 Y N -0.526 119.812 120.300 0.064 0.000 2.670 336 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 336 Y C -0.722 175.291 175.900 0.188 0.000 1.185 336 Y CA -1.767 56.371 58.100 0.063 0.000 1.053 336 Y CB 0.755 39.223 38.460 0.014 0.000 1.298 336 Y HN 1.266 nan 8.280 nan 0.000 0.459 337 F N -0.664 119.426 119.950 0.234 0.000 2.598 337 F HA 0.763 5.290 4.527 0.000 0.000 0.327 337 F C -0.821 175.205 175.800 0.378 0.000 1.057 337 F CA -1.239 56.872 58.000 0.186 0.000 0.957 337 F CB 2.183 41.255 39.000 0.120 0.000 1.278 337 F HN 0.702 nan 8.300 nan 0.000 0.484 338 E N 1.551 121.965 120.200 0.357 0.000 2.129 338 E HA 0.121 4.471 4.350 0.000 0.000 0.268 338 E C -1.651 175.075 176.600 0.210 0.000 0.900 338 E CA -0.727 55.803 56.400 0.217 0.000 0.755 338 E CB 1.008 30.818 29.700 0.183 0.000 1.117 338 E HN 0.685 nan 8.360 nan 0.000 0.410 339 D N 4.202 124.702 120.400 0.166 0.000 2.365 339 D HA 0.088 4.728 4.640 0.000 0.000 0.237 339 D C 0.283 176.615 176.300 0.054 0.000 1.190 339 D CA -0.077 54.038 54.000 0.191 0.000 0.867 339 D CB 0.580 41.542 40.800 0.270 0.000 1.050 339 D HN 0.474 nan 8.370 nan 0.000 0.491 340 R N 2.862 123.344 120.500 -0.030 0.000 2.356 340 R HA 0.171 4.511 4.340 0.000 0.000 0.234 340 R C 1.477 177.821 176.300 0.073 0.000 0.929 340 R CA -0.002 55.992 56.100 -0.177 0.000 1.084 340 R CB 0.624 30.707 30.300 -0.360 0.000 1.105 340 R HN 0.259 nan 8.270 nan 0.000 0.515 341 R N 0.635 121.230 120.500 0.158 0.000 2.140 341 R HA 0.065 4.405 4.340 0.000 0.000 0.213 341 R C -1.681 174.759 176.300 0.232 0.000 1.059 341 R CA -0.023 56.232 56.100 0.259 0.000 1.000 341 R CB -0.913 29.638 30.300 0.419 0.000 0.910 341 R HN 0.110 nan 8.270 nan 0.000 0.455 342 P HA -0.030 nan 4.420 nan 0.000 0.268 342 P C -0.321 176.952 177.300 -0.046 0.000 1.204 342 P CA 0.416 63.397 63.100 -0.198 0.000 0.768 342 P CB 1.136 32.520 31.700 -0.526 0.000 0.842 343 S N 2.670 118.362 115.700 -0.013 0.000 2.585 343 S HA 0.288 4.758 4.470 0.000 0.000 0.273 343 S C 1.615 176.164 174.600 -0.084 0.000 1.339 343 S CA 0.038 58.231 58.200 -0.011 0.000 1.028 343 S CB 0.098 63.312 63.200 0.023 0.000 0.906 343 S HN 0.445 nan 8.310 nan 0.000 0.528 344 A N 3.281 126.061 122.820 -0.067 0.000 2.131 344 A HA -0.121 4.199 4.320 0.000 0.000 0.220 344 A C 1.576 179.058 177.584 -0.169 0.000 1.158 344 A CA 1.759 53.726 52.037 -0.116 0.000 0.665 344 A CB -0.740 18.252 19.000 -0.013 0.000 0.795 344 A HN 0.953 nan 8.150 nan 0.000 0.460 345 N N -0.168 118.486 118.700 -0.077 0.000 2.238 345 N HA 0.051 4.791 4.740 0.000 0.000 0.222 345 N C 0.368 175.820 175.510 -0.097 0.000 1.133 345 N CA 0.328 53.344 53.050 -0.057 0.000 0.854 345 N CB -1.625 36.915 38.487 0.090 0.000 1.041 345 N HN 0.519 nan 8.380 nan 0.000 0.510 346 C N -0.480 118.725 119.300 -0.160 0.000 2.705 346 C HA 0.389 4.849 4.460 0.000 0.000 0.382 346 C C 0.592 175.465 174.990 -0.195 0.000 1.322 346 C CA -1.230 57.711 59.018 -0.129 0.000 2.290 346 C CB 0.221 27.856 27.740 -0.175 0.000 2.650 346 C HN 0.360 nan 8.230 nan 0.000 0.695 347 D N 2.683 123.057 120.400 -0.043 0.000 2.316 347 D HA 0.288 4.928 4.640 0.000 0.000 0.245 347 D C -1.050 175.179 176.300 -0.119 0.000 1.171 347 D CA -2.127 51.895 54.000 0.038 0.000 0.856 347 D CB 1.363 42.371 40.800 0.345 0.000 1.090 347 D HN 0.423 nan 8.370 nan 0.000 0.476 348 P HA -0.138 nan 4.420 nan 0.000 0.218 348 P C 1.592 178.756 177.300 -0.227 0.000 1.149 348 P CA 0.895 63.747 63.100 -0.414 0.000 0.817 348 P CB 0.014 31.345 31.700 -0.615 0.000 0.785 349 F N 0.701 120.705 119.950 0.090 0.000 2.095 349 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 349 F C 2.949 178.773 175.800 0.041 0.000 1.104 349 F CA 1.393 59.450 58.000 0.096 0.000 1.232 349 F CB -1.053 38.070 39.000 0.206 0.000 0.987 349 F HN 0.001 nan 8.300 nan 0.000 0.475 350 S N 0.044 115.889 115.700 0.243 0.000 2.382 350 S HA -0.137 4.333 4.470 0.000 0.000 0.228 350 S C 2.043 176.701 174.600 0.098 0.000 1.027 350 S CA 1.291 59.580 58.200 0.148 0.000 0.991 350 S CB -0.501 62.780 63.200 0.135 0.000 0.823 350 S HN 0.106 nan 8.310 nan 0.000 0.469 351 V N 1.886 121.810 119.914 0.017 0.000 2.323 351 V HA -0.115 4.005 4.120 0.000 0.000 0.244 351 V C 2.934 178.991 176.094 -0.063 0.000 1.041 351 V CA 2.110 64.393 62.300 -0.028 0.000 1.025 351 V CB -1.432 30.210 31.823 -0.300 0.000 0.656 351 V HN 0.827 nan 8.190 nan 0.000 0.451 352 T N -1.660 112.750 114.554 -0.240 0.000 2.777 352 T HA -0.240 4.110 4.350 0.000 0.000 0.266 352 T C 1.755 176.392 174.700 -0.105 0.000 1.040 352 T CA 1.637 63.452 62.100 -0.475 0.000 1.141 352 T CB -0.370 67.954 68.868 -0.907 0.000 0.868 352 T HN 0.561 nan 8.240 nan 0.000 0.444 353 E N 1.756 121.969 120.200 0.022 0.000 2.033 353 E HA -0.199 4.151 4.350 0.000 0.000 0.199 353 E C 2.528 179.215 176.600 0.145 0.000 1.011 353 E CA 1.326 57.789 56.400 0.106 0.000 0.815 353 E CB -0.548 29.226 29.700 0.123 0.000 0.755 353 E HN 0.605 nan 8.360 nan 0.000 0.451 354 A N 0.963 123.872 122.820 0.149 0.000 1.948 354 A HA -0.202 4.118 4.320 0.000 0.000 0.220 354 A C 2.246 180.003 177.584 0.288 0.000 1.177 354 A CA 1.451 53.586 52.037 0.164 0.000 0.636 354 A CB -0.724 18.259 19.000 -0.028 0.000 0.815 354 A HN 0.347 nan 8.150 nan 0.000 0.449 355 L N -0.564 120.844 121.223 0.309 0.000 2.027 355 L HA -0.178 4.162 4.340 0.000 0.000 0.206 355 L C 2.465 179.471 176.870 0.228 0.000 1.074 355 L CA 0.795 55.819 54.840 0.308 0.000 0.745 355 L CB -0.471 41.594 42.059 0.010 0.000 0.898 355 L HN 0.316 nan 8.230 nan 0.000 0.433 356 I N 0.007 120.681 120.570 0.172 0.000 2.127 356 I HA -0.296 3.874 4.170 0.000 0.000 0.241 356 I C 2.698 178.949 176.117 0.224 0.000 1.075 356 I CA 1.566 63.000 61.300 0.223 0.000 1.334 356 I CB -1.217 36.906 38.000 0.204 0.000 1.040 356 I HN 0.267 nan 8.210 nan 0.000 0.405 357 R N -0.142 120.482 120.500 0.206 0.000 2.103 357 R HA -0.178 4.162 4.340 0.000 0.000 0.242 357 R C 2.280 178.700 176.300 0.199 0.000 1.142 357 R CA 2.197 58.416 56.100 0.198 0.000 0.960 357 R CB -0.561 29.858 30.300 0.197 0.000 0.858 357 R HN 0.382 nan 8.270 nan 0.000 0.439 358 T N -0.518 114.185 114.554 0.249 0.000 2.851 358 T HA -0.072 4.278 4.350 0.000 0.000 0.262 358 T C 1.892 176.730 174.700 0.230 0.000 1.043 358 T CA 1.003 63.248 62.100 0.242 0.000 1.140 358 T CB -0.028 69.081 68.868 0.402 0.000 0.872 358 T HN 0.356 nan 8.240 nan 0.000 0.446 359 C N 0.261 119.741 119.300 0.301 0.000 2.512 359 C HA 0.324 4.784 4.460 0.000 0.000 0.276 359 C C 2.167 177.317 174.990 0.266 0.000 1.368 359 C CA 0.062 59.272 59.018 0.321 0.000 1.755 359 C CB -0.690 27.372 27.740 0.537 0.000 2.008 359 C HN 0.367 nan 8.230 nan 0.000 0.511 360 L N -0.993 120.378 121.223 0.247 0.000 2.653 360 L HA 0.342 4.681 4.340 0.000 0.000 0.230 360 L C 1.445 178.397 176.870 0.136 0.000 1.055 360 L CA 1.263 56.219 54.840 0.194 0.000 0.880 360 L CB -0.232 41.958 42.059 0.218 0.000 1.195 360 L HN 0.151 nan 8.230 nan 0.000 0.492 361 L N -0.540 120.767 121.223 0.140 0.000 2.741 361 L HA 0.237 4.577 4.340 0.000 0.000 0.237 361 L C 0.017 176.954 176.870 0.111 0.000 1.178 361 L CA -0.134 54.778 54.840 0.119 0.000 0.973 361 L CB -0.637 41.505 42.059 0.138 0.000 1.255 361 L HN 0.302 nan 8.230 nan 0.000 0.498 362 N N 0.963 119.729 118.700 0.111 0.000 2.693 362 N HA -0.222 4.518 4.740 0.000 0.000 0.250 362 N C -0.212 175.355 175.510 0.094 0.000 1.033 362 N CA 0.472 53.575 53.050 0.089 0.000 0.747 362 N CB -0.881 37.639 38.487 0.056 0.000 0.964 362 N HN 0.565 nan 8.380 nan 0.000 0.540 363 E N 0.177 120.463 120.200 0.144 0.000 2.392 363 E HA 0.275 4.625 4.350 0.000 0.000 0.259 363 E C 0.736 177.425 176.600 0.148 0.000 1.108 363 E CA 0.435 56.982 56.400 0.245 0.000 0.916 363 E CB 0.734 30.637 29.700 0.339 0.000 0.989 363 E HN 0.375 nan 8.360 nan 0.000 0.432 364 T N -1.806 112.868 114.554 0.200 0.000 2.778 364 T HA 0.753 5.103 4.350 0.000 0.000 0.293 364 T C 0.285 174.961 174.700 -0.040 0.000 1.144 364 T CA -0.431 61.691 62.100 0.037 0.000 1.010 364 T CB 1.789 70.686 68.868 0.048 0.000 1.325 364 T HN 0.835 nan 8.240 nan 0.000 0.515 365 G N 0.099 108.853 108.800 -0.078 0.000 2.549 365 G HA2 0.040 4.000 3.960 0.000 0.000 0.404 365 G HA3 0.040 4.000 3.960 0.000 0.000 0.404 365 G C -0.798 174.037 174.900 -0.108 0.000 1.292 365 G CA 0.021 45.051 45.100 -0.116 0.000 0.935 365 G HN 0.744 nan 8.290 nan 0.000 0.512 366 D N 0.677 121.039 120.400 -0.063 0.000 2.395 366 D HA 0.317 4.957 4.640 0.000 0.000 0.213 366 D C 0.650 177.021 176.300 0.117 0.000 1.110 366 D CA 0.784 54.819 54.000 0.058 0.000 0.835 366 D CB 0.965 41.789 40.800 0.040 0.000 0.965 366 D HN 0.525 nan 8.370 nan 0.000 0.505 367 E N 0.566 120.765 120.200 -0.001 0.000 2.352 367 E HA 0.270 4.620 4.350 0.000 0.000 0.280 367 E C -2.577 173.994 176.600 -0.048 0.000 0.930 367 E CA -1.908 54.521 56.400 0.049 0.000 0.765 367 E CB 2.560 32.244 29.700 -0.028 0.000 1.219 367 E HN -0.209 nan 8.360 nan 0.000 0.434 368 P HA 0.051 nan 4.420 nan 0.000 0.267 368 P C -0.664 176.670 177.300 0.057 0.000 1.209 368 P CA 0.147 63.324 63.100 0.128 0.000 0.763 368 P CB 0.097 31.933 31.700 0.226 0.000 0.816 369 F N 1.764 121.761 119.950 0.079 0.000 2.602 369 F HA 0.024 4.551 4.527 0.000 0.000 0.367 369 F C 1.680 177.486 175.800 0.010 0.000 1.126 369 F CA 0.813 58.789 58.000 -0.040 0.000 1.321 369 F CB 0.274 39.152 39.000 -0.202 0.000 1.094 369 F HN 0.305 nan 8.300 nan 0.000 0.594 370 Q N 1.797 121.674 119.800 0.127 0.000 2.205 370 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 370 Q C -1.134 174.856 176.000 -0.017 0.000 0.948 370 Q CA -0.487 55.406 55.803 0.150 0.000 0.895 370 Q CB 1.731 30.536 28.738 0.111 0.000 1.249 370 Q HN 0.596 nan 8.270 nan 0.000 0.458 371 Y N -0.881 119.473 120.300 0.091 0.000 3.323 371 Y HA 0.465 5.015 4.550 0.000 0.000 0.285 371 Y C -0.267 175.659 175.900 0.043 0.000 1.897 371 Y CA -0.939 57.197 58.100 0.061 0.000 0.959 371 Y CB 0.829 39.319 38.460 0.051 0.000 1.453 371 Y HN 0.290 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.549 120.400 0.248 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.364 56.287 0.129 0.000 0.838 372 K CB 0.000 32.556 32.500 0.094 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543