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 3ndn_1_A DATA FIRST_RESID 6 DATA SEQUENCE SVRTPKALPD GVSQATVGVR GGMLRSGFEE TAEAMYLTSG YVYGSAAVAE DATA SEQUENCE KSFAGELDHY VYSRYGNPTV SVFEERLRLI EGAPAAFATA SGMAAVFTSL DATA SEQUENCE GALLGAGDRL VAARSLFGSC FVVCSEILPR WGVQTVFVDG DDLSQWERAL DATA SEQUENCE SVPTQAVFFE TPSNPMQSLV DIAAVTELAH AAGAKVVLDN VFATPLLQQG DATA SEQUENCE FPLGVDVVVY SGTXHIDGQG RVLGGAILGD REYIDGPVQK LMRHTGPAMS DATA SEQUENCE AFNAWVLLKG LETLAIRVQH SNASAQRIAE FLNGHPSVRW VRYPYLPSHP DATA SEQUENCE QYDLAKRQMS GGGTVVTFAL DCPEDVAKQR AFEVLDKMRL IDISNNLGDA DATA SEQUENCE KSLVTHPATT THRAMGPEGR AAIGLGDGVV RISVGLEDTD DLIADIDRAL DATA SEQUENCE S 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.567 174.600 -0.055 0.000 1.055 6 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 6 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 7 V N 3.584 123.450 119.914 -0.080 0.000 3.590 7 V HA 0.422 4.541 4.120 -0.001 0.000 0.265 7 V C 1.469 177.535 176.094 -0.047 0.000 1.239 7 V CA 0.426 62.685 62.300 -0.069 0.000 1.117 7 V CB -0.361 31.408 31.823 -0.089 0.000 0.818 7 V HN 0.739 nan 8.190 nan 0.000 0.451 8 R N 1.825 122.277 120.500 -0.081 0.000 2.334 8 R HA 0.166 4.506 4.340 -0.001 0.000 0.216 8 R C 0.756 177.034 176.300 -0.036 0.000 0.905 8 R CA 0.630 56.695 56.100 -0.059 0.000 1.064 8 R CB 0.053 30.268 30.300 -0.142 0.000 1.046 8 R HN 0.682 nan 8.270 nan 0.000 0.508 9 T N 1.287 115.820 114.554 -0.035 0.000 2.752 9 T HA 0.253 4.602 4.350 -0.001 0.000 0.295 9 T C -1.834 172.857 174.700 -0.014 0.000 0.923 9 T CA -1.535 60.549 62.100 -0.027 0.000 1.112 9 T CB 1.063 69.915 68.868 -0.028 0.000 0.884 9 T HN -0.032 nan 8.240 nan 0.000 0.525 10 P HA 0.356 nan 4.420 nan 0.000 0.276 10 P C -0.194 177.104 177.300 -0.004 0.000 1.261 10 P CA -0.613 62.486 63.100 -0.003 0.000 0.800 10 P CB 0.334 32.031 31.700 -0.005 0.000 1.066 11 K N 0.338 120.739 120.400 0.002 0.000 2.382 11 K HA 0.461 4.780 4.320 -0.001 0.000 0.286 11 K C 0.592 177.189 176.600 -0.004 0.000 1.062 11 K CA -0.037 56.251 56.287 0.001 0.000 1.000 11 K CB -1.056 31.448 32.500 0.007 0.000 0.954 11 K HN 0.710 nan 8.250 nan 0.000 0.470 12 A N 3.122 125.937 122.820 -0.007 0.000 2.401 12 A HA 0.614 4.933 4.320 -0.001 0.000 0.259 12 A C 0.213 177.792 177.584 -0.009 0.000 1.103 12 A CA -0.470 51.561 52.037 -0.011 0.000 0.789 12 A CB 0.117 19.110 19.000 -0.012 0.000 1.035 12 A HN 0.801 nan 8.150 nan 0.000 0.491 13 L N 2.488 123.704 121.223 -0.011 0.000 2.399 13 L HA 0.364 4.703 4.340 -0.001 0.000 0.265 13 L C -1.711 175.154 176.870 -0.009 0.000 1.089 13 L CA -1.850 52.984 54.840 -0.010 0.000 0.802 13 L CB 0.354 42.407 42.059 -0.011 0.000 1.180 13 L HN 0.528 nan 8.230 nan 0.000 0.454 14 P HA -0.017 nan 4.420 nan 0.000 0.267 14 P C -0.923 176.372 177.300 -0.008 0.000 1.201 14 P CA -0.247 62.849 63.100 -0.007 0.000 0.775 14 P CB 0.282 31.979 31.700 -0.005 0.000 0.854 15 D N 0.284 120.680 120.400 -0.008 0.000 2.458 15 D HA 0.299 4.938 4.640 -0.001 0.000 0.243 15 D C 1.295 177.591 176.300 -0.007 0.000 1.146 15 D CA 1.470 55.465 54.000 -0.008 0.000 0.877 15 D CB -0.175 40.621 40.800 -0.007 0.000 1.176 15 D HN 0.654 nan 8.370 nan 0.000 0.461 16 G N 2.152 110.947 108.800 -0.008 0.000 2.176 16 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 16 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 16 G C 0.455 175.351 174.900 -0.006 0.000 0.979 16 G CA 0.107 45.203 45.100 -0.006 0.000 0.641 16 G HN 1.169 nan 8.290 nan 0.000 0.530 17 V N 0.369 120.278 119.914 -0.008 0.000 2.872 17 V HA 0.644 4.763 4.120 -0.001 0.000 0.307 17 V C 1.055 177.145 176.094 -0.008 0.000 1.072 17 V CA 0.117 62.412 62.300 -0.008 0.000 1.148 17 V CB 1.086 32.904 31.823 -0.009 0.000 0.954 17 V HN 1.543 nan 8.190 nan 0.000 0.490 18 S N 2.335 118.031 115.700 -0.007 0.000 2.655 18 S HA 0.202 4.671 4.470 -0.001 0.000 0.265 18 S C 0.939 175.533 174.600 -0.010 0.000 1.240 18 S CA 0.344 58.540 58.200 -0.007 0.000 0.986 18 S CB 1.086 64.283 63.200 -0.005 0.000 0.985 18 S HN 0.901 nan 8.310 nan 0.000 0.562 19 Q N 0.193 119.987 119.800 -0.010 0.000 2.135 19 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 19 Q C 2.281 178.271 176.000 -0.017 0.000 0.981 19 Q CA 1.633 57.428 55.803 -0.014 0.000 0.856 19 Q CB -0.711 28.021 28.738 -0.011 0.000 0.902 19 Q HN 0.912 nan 8.270 nan 0.000 0.425 20 A N -0.270 122.542 122.820 -0.014 0.000 1.873 20 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 20 A C 2.198 179.772 177.584 -0.016 0.000 1.186 20 A CA 1.873 53.901 52.037 -0.015 0.000 0.616 20 A CB -0.916 18.078 19.000 -0.010 0.000 0.823 20 A HN 0.429 nan 8.150 nan 0.000 0.442 21 T N 0.165 114.711 114.554 -0.013 0.000 2.746 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 21 T C 1.987 176.677 174.700 -0.017 0.000 1.039 21 T CA 2.043 64.135 62.100 -0.013 0.000 1.142 21 T CB -0.772 68.090 68.868 -0.010 0.000 0.866 21 T HN 0.649 nan 8.240 nan 0.000 0.444 22 V N 0.581 120.483 119.914 -0.020 0.000 2.515 22 V HA 0.083 4.203 4.120 -0.001 0.000 0.250 22 V C 2.548 178.624 176.094 -0.030 0.000 1.058 22 V CA 1.815 64.101 62.300 -0.024 0.000 1.064 22 V CB -1.529 30.277 31.823 -0.028 0.000 0.675 22 V HN 0.442 nan 8.190 nan 0.000 0.461 23 G N 0.126 108.908 108.800 -0.031 0.000 2.422 23 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.218 23 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.218 23 G C 1.498 176.379 174.900 -0.031 0.000 1.140 23 G CA 1.241 46.319 45.100 -0.036 0.000 0.775 23 G HN 0.480 nan 8.290 nan 0.000 0.545 24 V N 0.765 120.664 119.914 -0.026 0.000 2.407 24 V HA -0.010 4.109 4.120 -0.001 0.000 0.245 24 V C 2.286 178.369 176.094 -0.018 0.000 1.041 24 V CA 2.064 64.350 62.300 -0.023 0.000 1.040 24 V CB -0.274 31.538 31.823 -0.019 0.000 0.671 24 V HN 0.626 nan 8.190 nan 0.000 0.455 25 R N -0.250 120.242 120.500 -0.014 0.000 2.527 25 R HA 0.355 4.694 4.340 -0.001 0.000 0.402 25 R C 0.768 177.064 176.300 -0.007 0.000 0.933 25 R CA 0.138 56.234 56.100 -0.007 0.000 1.171 25 R CB -0.088 30.211 30.300 -0.003 0.000 1.612 25 R HN 0.272 nan 8.270 nan 0.000 0.546 26 G N 0.320 109.111 108.800 -0.015 0.000 2.442 26 G HA2 0.395 4.354 3.960 -0.001 0.000 0.249 26 G HA3 0.395 4.354 3.960 -0.001 0.000 0.249 26 G C 0.973 175.864 174.900 -0.015 0.000 1.263 26 G CA 0.181 45.270 45.100 -0.019 0.000 0.846 26 G HN 0.442 nan 8.290 nan 0.000 0.555 27 G N 0.709 109.501 108.800 -0.014 0.000 2.143 27 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.248 27 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.248 27 G C 0.556 175.464 174.900 0.013 0.000 0.991 27 G CA 0.582 45.677 45.100 -0.009 0.000 0.689 27 G HN 0.695 nan 8.290 nan 0.000 0.522 28 M N -0.510 119.102 119.600 0.019 0.000 2.241 28 M HA 0.559 5.038 4.480 -0.001 0.000 0.335 28 M C 0.481 176.805 176.300 0.041 0.000 1.122 28 M CA 0.294 55.617 55.300 0.039 0.000 1.164 28 M CB 0.961 33.584 32.600 0.037 0.000 1.459 28 M HN 0.056 nan 8.290 nan 0.000 0.461 29 L N 2.796 124.056 121.223 0.061 0.000 2.481 29 L HA 0.385 4.724 4.340 -0.001 0.000 0.255 29 L C -0.431 176.488 176.870 0.081 0.000 1.192 29 L CA -0.241 54.633 54.840 0.057 0.000 0.924 29 L CB 0.806 42.897 42.059 0.053 0.000 1.179 29 L HN 0.635 nan 8.230 nan 0.000 0.491 30 R N 0.674 121.216 120.500 0.070 0.000 2.590 30 R HA 0.264 4.603 4.340 -0.001 0.000 0.274 30 R C 0.766 177.113 176.300 0.079 0.000 1.061 30 R CA -0.072 56.080 56.100 0.087 0.000 1.081 30 R CB 1.070 31.410 30.300 0.067 0.000 0.984 30 R HN 0.592 nan 8.270 nan 0.000 0.448 31 S N 0.926 116.698 115.700 0.119 0.000 2.617 31 S HA 0.083 4.553 4.470 -0.001 0.000 0.259 31 S C 1.470 176.052 174.600 -0.030 0.000 1.301 31 S CA -0.332 57.907 58.200 0.066 0.000 0.984 31 S CB 1.238 64.537 63.200 0.166 0.000 0.954 31 S HN 0.728 nan 8.310 nan 0.000 0.572 32 G N -0.352 108.339 108.800 -0.181 0.000 2.527 32 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.219 32 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.219 32 G C 0.600 175.340 174.900 -0.266 0.000 1.117 32 G CA 0.286 45.238 45.100 -0.247 0.000 0.759 32 G HN 0.637 nan 8.290 nan 0.000 0.556 33 F N 0.159 120.126 119.950 0.029 0.000 2.661 33 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 33 F C 1.425 177.235 175.800 0.017 0.000 1.137 33 F CA 0.210 58.221 58.000 0.019 0.000 1.454 33 F CB -0.057 38.952 39.000 0.014 0.000 1.103 33 F HN 0.235 nan 8.300 nan 0.000 0.577 34 E N 0.815 121.105 120.200 0.151 0.000 2.476 34 E HA -0.196 4.153 4.350 -0.001 0.000 0.251 34 E C -0.114 176.547 176.600 0.102 0.000 1.130 34 E CA 0.424 56.883 56.400 0.099 0.000 0.736 34 E CB -1.406 28.335 29.700 0.068 0.000 1.298 34 E HN 0.564 nan 8.360 nan 0.000 0.400 35 E N -0.027 120.247 120.200 0.124 0.000 2.442 35 E HA 0.015 4.364 4.350 -0.001 0.000 0.262 35 E C 0.562 177.202 176.600 0.066 0.000 1.004 35 E CA 0.599 57.050 56.400 0.086 0.000 0.928 35 E CB 0.792 30.540 29.700 0.081 0.000 0.937 35 E HN -0.005 nan 8.360 nan 0.000 0.446 36 T N 2.046 116.630 114.554 0.050 0.000 2.732 36 T HA 0.026 4.375 4.350 -0.001 0.000 0.261 36 T C 0.844 175.572 174.700 0.047 0.000 1.040 36 T CA 1.433 63.559 62.100 0.042 0.000 1.145 36 T CB -0.082 68.805 68.868 0.031 0.000 0.866 36 T HN 0.719 nan 8.240 nan 0.000 0.427 37 A N 1.545 124.398 122.820 0.054 0.000 2.322 37 A HA 0.459 4.778 4.320 -0.001 0.000 0.269 37 A C -0.220 177.422 177.584 0.097 0.000 1.094 37 A CA -0.629 51.452 52.037 0.073 0.000 0.807 37 A CB 0.235 19.288 19.000 0.089 0.000 1.047 37 A HN 0.338 nan 8.150 nan 0.000 0.487 38 E N 0.918 121.193 120.200 0.125 0.000 2.417 38 E HA 0.391 4.740 4.350 -0.001 0.000 0.261 38 E C 0.420 177.118 176.600 0.164 0.000 1.000 38 E CA 0.661 57.152 56.400 0.152 0.000 0.919 38 E CB 0.590 30.384 29.700 0.156 0.000 0.955 38 E HN 0.744 nan 8.360 nan 0.000 0.455 39 A N 3.966 126.833 122.820 0.078 0.000 2.351 39 A HA 0.349 4.668 4.320 -0.001 0.000 0.257 39 A C -0.141 177.335 177.584 -0.180 0.000 1.087 39 A CA -0.366 51.602 52.037 -0.114 0.000 0.798 39 A CB 0.418 19.279 19.000 -0.233 0.000 1.033 39 A HN 0.706 nan 8.150 nan 0.000 0.488 40 M N 2.491 121.859 119.600 -0.386 0.000 2.114 40 M HA 0.416 4.895 4.480 -0.001 0.000 0.332 40 M C -1.900 174.162 176.300 -0.395 0.000 1.014 40 M CA -0.324 54.784 55.300 -0.318 0.000 0.956 40 M CB 0.590 32.921 32.600 -0.447 0.000 1.551 40 M HN 0.688 nan 8.290 nan 0.000 0.427 41 Y N 6.015 126.273 120.300 -0.070 0.000 2.880 41 Y HA 0.304 4.854 4.550 -0.001 0.000 0.329 41 Y C -0.260 175.583 175.900 -0.094 0.000 1.156 41 Y CA -0.408 57.645 58.100 -0.079 0.000 1.348 41 Y CB 0.118 38.533 38.460 -0.075 0.000 1.280 41 Y HN 0.538 nan 8.280 nan 0.000 0.516 42 L N 3.174 124.384 121.223 -0.022 0.000 2.415 42 L HA 0.212 4.552 4.340 -0.001 0.000 0.269 42 L C 0.403 177.228 176.870 -0.074 0.000 1.244 42 L CA 0.248 55.062 54.840 -0.043 0.000 1.113 42 L CB -0.199 41.825 42.059 -0.058 0.000 1.352 42 L HN 0.484 nan 8.230 nan 0.000 0.433 43 T N -0.793 113.692 114.554 -0.114 0.000 2.956 43 T HA 0.252 4.602 4.350 -0.001 0.000 0.312 43 T C 0.781 175.301 174.700 -0.299 0.000 1.151 43 T CA -0.193 61.774 62.100 -0.223 0.000 1.024 43 T CB 1.706 70.378 68.868 -0.326 0.000 1.140 43 T HN 0.500 nan 8.240 nan 0.000 0.473 44 S N 2.448 117.967 115.700 -0.302 0.000 2.439 44 S HA 0.377 4.846 4.470 -0.001 0.000 0.224 44 S C 1.080 175.399 174.600 -0.470 0.000 1.029 44 S CA 0.348 58.310 58.200 -0.397 0.000 0.946 44 S CB -0.040 62.984 63.200 -0.294 0.000 0.797 44 S HN 0.920 nan 8.310 nan 0.000 0.504 45 G N -0.621 107.946 108.800 -0.389 0.000 2.735 45 G HA2 0.693 4.652 3.960 -0.001 0.000 0.301 45 G HA3 0.693 4.652 3.960 -0.001 0.000 0.301 45 G C -1.642 172.828 174.900 -0.717 0.000 1.279 45 G CA -1.003 43.947 45.100 -0.250 0.000 1.019 45 G HN 0.288 nan 8.290 nan 0.000 0.497 46 Y N -1.767 118.528 120.300 -0.008 0.000 2.609 46 Y HA 0.579 5.128 4.550 -0.001 0.000 0.342 46 Y C 0.292 176.008 175.900 -0.308 0.000 1.058 46 Y CA -1.027 57.014 58.100 -0.098 0.000 1.055 46 Y CB 2.309 40.768 38.460 -0.002 0.000 1.292 46 Y HN 0.529 nan 8.280 nan 0.000 0.476 47 V N -1.479 118.325 119.914 -0.184 0.000 2.994 47 V HA 0.724 4.843 4.120 -0.001 0.000 0.318 47 V C -1.723 174.081 176.094 -0.484 0.000 1.085 47 V CA -1.163 60.940 62.300 -0.328 0.000 0.998 47 V CB 1.850 33.629 31.823 -0.073 0.000 1.063 47 V HN 0.644 nan 8.190 nan 0.000 0.447 48 Y N 0.487 120.856 120.300 0.114 0.000 2.462 48 Y HA 0.724 5.273 4.550 -0.001 0.000 0.346 48 Y C 1.276 177.217 175.900 0.068 0.000 0.976 48 Y CA -0.249 57.884 58.100 0.055 0.000 1.044 48 Y CB 2.238 40.672 38.460 -0.044 0.000 1.230 48 Y HN 0.761 nan 8.280 nan 0.000 0.455 49 G N 0.685 109.618 108.800 0.222 0.000 2.470 49 G HA2 0.143 4.102 3.960 -0.001 0.000 0.220 49 G HA3 0.143 4.102 3.960 -0.001 0.000 0.220 49 G C 0.149 175.116 174.900 0.111 0.000 1.121 49 G CA 0.995 46.180 45.100 0.141 0.000 0.766 49 G HN 0.638 nan 8.290 nan 0.000 0.553 50 S N -3.061 112.709 115.700 0.117 0.000 2.588 50 S HA 0.637 5.106 4.470 -0.001 0.000 0.269 50 S C 0.765 175.393 174.600 0.047 0.000 1.157 50 S CA 0.273 58.515 58.200 0.070 0.000 0.824 50 S CB 1.214 64.441 63.200 0.045 0.000 1.126 50 S HN 0.623 nan 8.310 nan 0.000 0.464 51 A N 1.191 124.022 122.820 0.018 0.000 1.933 51 A HA 0.284 4.603 4.320 -0.001 0.000 0.218 51 A C 2.306 179.857 177.584 -0.056 0.000 1.175 51 A CA 2.038 54.062 52.037 -0.021 0.000 0.628 51 A CB -1.595 17.393 19.000 -0.020 0.000 0.814 51 A HN 1.636 nan 8.150 nan 0.000 0.444 52 A N -0.496 122.304 122.820 -0.034 0.000 1.902 52 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 52 A C 2.212 179.761 177.584 -0.058 0.000 1.181 52 A CA 1.841 53.854 52.037 -0.039 0.000 0.623 52 A CB -0.926 18.063 19.000 -0.017 0.000 0.818 52 A HN 0.407 nan 8.150 nan 0.000 0.443 53 V N -0.190 119.695 119.914 -0.048 0.000 2.407 53 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 53 V C 3.033 178.975 176.094 -0.254 0.000 1.055 53 V CA 1.862 64.120 62.300 -0.071 0.000 1.049 53 V CB -1.221 30.618 31.823 0.027 0.000 0.662 53 V HN 0.623 nan 8.190 nan 0.000 0.455 54 A N -0.301 122.291 122.820 -0.380 0.000 1.902 54 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 54 A C 2.302 179.680 177.584 -0.343 0.000 1.181 54 A CA 2.028 53.612 52.037 -0.755 0.000 0.623 54 A CB -0.495 18.176 19.000 -0.549 0.000 0.818 54 A HN 0.637 nan 8.150 nan 0.000 0.443 55 E N 0.029 120.109 120.200 -0.199 0.000 2.051 55 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 55 E C 1.948 178.524 176.600 -0.040 0.000 0.991 55 E CA 1.464 57.801 56.400 -0.105 0.000 0.799 55 E CB -0.138 29.510 29.700 -0.087 0.000 0.748 55 E HN 0.608 nan 8.360 nan 0.000 0.449 56 K N 0.115 120.480 120.400 -0.058 0.000 2.097 56 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 56 K C 2.388 178.977 176.600 -0.019 0.000 1.049 56 K CA 1.333 57.603 56.287 -0.029 0.000 0.933 56 K CB -0.040 32.444 32.500 -0.027 0.000 0.717 56 K HN 0.018 nan 8.250 nan 0.000 0.442 57 S N 0.753 116.415 115.700 -0.063 0.000 2.368 57 S HA -0.082 4.388 4.470 -0.001 0.000 0.224 57 S C 1.700 176.290 174.600 -0.017 0.000 1.029 57 S CA 1.113 59.279 58.200 -0.057 0.000 0.988 57 S CB -0.271 62.821 63.200 -0.180 0.000 0.838 57 S HN 0.175 nan 8.310 nan 0.000 0.462 58 F N 1.791 121.673 119.950 -0.113 0.000 2.171 58 F HA -0.007 4.518 4.527 -0.002 0.000 0.300 58 F C 2.398 178.186 175.800 -0.020 0.000 1.090 58 F CA 0.870 58.848 58.000 -0.038 0.000 1.293 58 F CB -0.461 38.504 39.000 -0.058 0.000 1.013 58 F HN 0.183 nan 8.300 nan 0.000 0.486 59 A N -0.439 122.459 122.820 0.131 0.000 2.235 59 A HA 0.315 4.635 4.320 -0.001 0.000 0.208 59 A C 1.960 179.558 177.584 0.024 0.000 1.172 59 A CA 0.851 52.926 52.037 0.064 0.000 0.786 59 A CB -1.364 17.658 19.000 0.038 0.000 0.804 59 A HN 0.634 nan 8.150 nan 0.000 0.479 60 G N -0.590 108.216 108.800 0.009 0.000 2.179 60 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.257 60 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.257 60 G C 0.452 175.344 174.900 -0.013 0.000 1.010 60 G CA 0.735 45.827 45.100 -0.012 0.000 0.736 60 G HN 0.634 nan 8.290 nan 0.000 0.513 61 E N -1.001 119.195 120.200 -0.007 0.000 2.371 61 E HA 0.283 4.633 4.350 -0.001 0.000 0.194 61 E C 1.114 177.709 176.600 -0.008 0.000 1.012 61 E CA 0.290 56.686 56.400 -0.008 0.000 0.860 61 E CB 0.257 29.954 29.700 -0.005 0.000 0.811 61 E HN 0.591 nan 8.360 nan 0.000 0.502 62 L N 0.920 122.140 121.223 -0.005 0.000 2.341 62 L HA 0.202 4.541 4.340 -0.001 0.000 0.267 62 L C 0.252 177.112 176.870 -0.016 0.000 1.009 62 L CA -0.760 54.083 54.840 0.005 0.000 0.819 62 L CB 1.594 43.679 42.059 0.043 0.000 1.323 62 L HN -0.042 nan 8.230 nan 0.000 0.425 63 D N -1.255 119.118 120.400 -0.046 0.000 2.319 63 D HA -0.082 4.557 4.640 -0.001 0.000 0.230 63 D C 0.665 176.841 176.300 -0.206 0.000 1.094 63 D CA -0.167 53.752 54.000 -0.135 0.000 0.856 63 D CB -0.138 40.563 40.800 -0.163 0.000 0.915 63 D HN 0.327 nan 8.370 nan 0.000 0.517 64 H N 0.765 119.736 119.070 -0.164 0.000 3.115 64 H HA -0.105 4.450 4.556 -0.002 0.000 0.324 64 H C -0.440 174.743 175.328 -0.241 0.000 1.007 64 H CA 0.428 56.403 56.048 -0.122 0.000 1.385 64 H CB 0.162 29.961 29.762 0.061 0.000 1.351 64 H HN 0.038 nan 8.280 nan 0.000 0.592 65 Y N 3.007 123.202 120.300 -0.176 0.000 2.379 65 Y HA -0.025 4.524 4.550 -0.001 0.000 0.337 65 Y C 1.436 177.177 175.900 -0.265 0.000 1.238 65 Y CA 0.063 57.872 58.100 -0.484 0.000 1.405 65 Y CB 0.747 38.450 38.460 -1.262 0.000 1.310 65 Y HN 0.347 nan 8.280 nan 0.000 0.569 66 V N 0.550 120.425 119.914 -0.065 0.000 3.103 66 V HA 0.150 4.269 4.120 -0.001 0.000 0.229 66 V C -1.193 175.114 176.094 0.355 0.000 1.304 66 V CA -0.181 62.214 62.300 0.158 0.000 1.298 66 V CB 0.454 32.239 31.823 -0.064 0.000 1.093 66 V HN 0.675 nan 8.190 nan 0.000 0.489 67 Y N -1.266 118.994 120.300 -0.066 0.000 2.424 67 Y HA 0.319 4.868 4.550 -0.002 0.000 0.323 67 Y C 0.880 176.658 175.900 -0.203 0.000 1.174 67 Y CA -0.261 57.799 58.100 -0.067 0.000 1.060 67 Y CB 2.172 40.519 38.460 -0.189 0.000 1.314 67 Y HN -0.133 nan 8.280 nan 0.000 0.439 68 S N 3.409 118.857 115.700 -0.420 0.000 2.474 68 S HA -0.104 4.365 4.470 -0.001 0.000 0.235 68 S C 1.875 176.350 174.600 -0.209 0.000 0.997 68 S CA 1.012 59.056 58.200 -0.259 0.000 0.949 68 S CB -0.144 62.911 63.200 -0.243 0.000 0.766 68 S HN 0.703 nan 8.310 nan 0.000 0.517 69 R N 0.444 120.800 120.500 -0.239 0.000 2.127 69 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 69 R C 1.381 177.828 176.300 0.245 0.000 1.134 69 R CA 1.682 57.843 56.100 0.101 0.000 0.975 69 R CB -0.079 30.439 30.300 0.362 0.000 0.865 69 R HN 0.741 nan 8.270 nan 0.000 0.447 70 Y N -4.000 116.435 120.300 0.224 0.000 2.563 70 Y HA 0.547 5.098 4.550 0.002 0.000 0.250 70 Y C 0.027 176.037 175.900 0.184 0.000 1.126 70 Y CA -0.339 57.923 58.100 0.270 0.000 1.231 70 Y CB 0.662 39.269 38.460 0.246 0.000 1.288 70 Y HN -0.050 nan 8.280 nan 0.000 0.537 71 G N 1.257 110.078 108.800 0.035 0.000 2.750 71 G HA2 0.361 4.320 3.960 -0.001 0.000 0.298 71 G HA3 0.361 4.320 3.960 -0.001 0.000 0.298 71 G C -2.469 172.501 174.900 0.117 0.000 1.412 71 G CA -0.897 44.277 45.100 0.123 0.000 1.078 71 G HN 0.192 nan 8.290 nan 0.000 0.573 72 N N 2.670 121.393 118.700 0.039 0.000 2.367 72 N HA 0.430 5.169 4.740 -0.001 0.000 0.278 72 N C -2.237 173.041 175.510 -0.386 0.000 1.117 72 N CA -1.709 51.207 53.050 -0.224 0.000 0.867 72 N CB 3.565 42.024 38.487 -0.045 0.000 1.649 72 N HN 0.120 nan 8.380 nan 0.000 0.479 73 P HA -0.057 nan 4.420 nan 0.000 0.217 73 P C 1.121 178.392 177.300 -0.047 0.000 1.150 73 P CA 1.525 64.356 63.100 -0.448 0.000 0.832 73 P CB 0.206 31.500 31.700 -0.677 0.000 0.787 74 T N 0.166 114.764 114.554 0.074 0.000 2.737 74 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 74 T C 2.010 176.791 174.700 0.135 0.000 1.038 74 T CA 1.214 63.409 62.100 0.158 0.000 1.144 74 T CB -1.050 67.929 68.868 0.185 0.000 0.866 74 T HN -0.125 nan 8.240 nan 0.000 0.434 75 V N 1.783 121.757 119.914 0.100 0.000 2.332 75 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 75 V C 2.704 178.884 176.094 0.143 0.000 1.055 75 V CA 1.856 64.236 62.300 0.134 0.000 1.038 75 V CB -0.882 30.998 31.823 0.094 0.000 0.651 75 V HN 0.445 nan 8.190 nan 0.000 0.450 76 S N -0.282 115.469 115.700 0.085 0.000 2.382 76 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 76 S C 1.978 176.614 174.600 0.060 0.000 1.027 76 S CA 1.458 59.697 58.200 0.065 0.000 0.991 76 S CB -0.180 63.083 63.200 0.106 0.000 0.823 76 S HN 0.426 nan 8.310 nan 0.000 0.469 77 V N 1.239 121.209 119.914 0.093 0.000 2.358 77 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 77 V C 1.865 178.011 176.094 0.087 0.000 1.047 77 V CA 1.711 64.061 62.300 0.083 0.000 1.035 77 V CB -0.749 31.139 31.823 0.108 0.000 0.658 77 V HN 0.541 nan 8.190 nan 0.000 0.452 78 F N 1.535 121.493 119.950 0.013 0.000 2.102 78 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 78 F C 2.331 178.135 175.800 0.006 0.000 1.105 78 F CA 2.130 60.133 58.000 0.004 0.000 1.239 78 F CB -0.376 38.632 39.000 0.013 0.000 0.991 78 F HN 0.203 nan 8.300 nan 0.000 0.474 79 E N -0.247 119.835 120.200 -0.196 0.000 2.058 79 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 79 E C 2.078 178.537 176.600 -0.234 0.000 0.997 79 E CA 1.634 57.873 56.400 -0.267 0.000 0.801 79 E CB -0.263 29.382 29.700 -0.091 0.000 0.746 79 E HN 0.475 nan 8.360 nan 0.000 0.450 80 E N 0.935 121.051 120.200 -0.139 0.000 2.107 80 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 80 E C 1.994 178.522 176.600 -0.119 0.000 0.982 80 E CA 0.937 57.274 56.400 -0.105 0.000 0.809 80 E CB 0.025 29.690 29.700 -0.058 0.000 0.756 80 E HN 0.044 nan 8.360 nan 0.000 0.459 81 R N -0.282 120.139 120.500 -0.132 0.000 2.073 81 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 81 R C 2.235 178.434 176.300 -0.168 0.000 1.134 81 R CA 1.516 57.543 56.100 -0.122 0.000 0.952 81 R CB -0.428 29.822 30.300 -0.084 0.000 0.850 81 R HN 0.318 nan 8.270 nan 0.000 0.433 82 L N 1.227 122.273 121.223 -0.294 0.000 2.093 82 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 82 L C 2.427 179.208 176.870 -0.148 0.000 1.085 82 L CA 1.713 56.387 54.840 -0.277 0.000 0.755 82 L CB -0.576 41.197 42.059 -0.476 0.000 0.904 82 L HN 0.139 nan 8.230 nan 0.000 0.435 83 R N -0.713 119.703 120.500 -0.140 0.000 2.081 83 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 83 R C 2.283 178.538 176.300 -0.075 0.000 1.131 83 R CA 1.812 57.861 56.100 -0.084 0.000 0.960 83 R CB -0.343 29.904 30.300 -0.089 0.000 0.856 83 R HN 0.432 nan 8.270 nan 0.000 0.436 84 L N 0.401 121.577 121.223 -0.079 0.000 2.017 84 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 84 L C 2.467 179.309 176.870 -0.047 0.000 1.073 84 L CA 1.292 56.096 54.840 -0.061 0.000 0.745 84 L CB -0.332 41.693 42.059 -0.056 0.000 0.894 84 L HN 0.233 nan 8.230 nan 0.000 0.432 85 I N -0.320 120.218 120.570 -0.053 0.000 2.208 85 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 85 I C 2.547 178.662 176.117 -0.002 0.000 1.097 85 I CA 1.382 62.659 61.300 -0.038 0.000 1.363 85 I CB -0.145 37.816 38.000 -0.065 0.000 1.051 85 I HN 0.276 nan 8.210 nan 0.000 0.413 86 E N 0.985 121.197 120.200 0.021 0.000 2.170 86 E HA 0.002 4.351 4.350 -0.001 0.000 0.191 86 E C 1.284 177.937 176.600 0.088 0.000 0.981 86 E CA 0.892 57.360 56.400 0.114 0.000 0.830 86 E CB 0.065 29.898 29.700 0.221 0.000 0.775 86 E HN 0.384 nan 8.360 nan 0.000 0.470 87 G N -0.069 108.722 108.800 -0.014 0.000 2.248 87 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.263 87 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.263 87 G C 0.095 174.837 174.900 -0.264 0.000 1.082 87 G CA 0.245 45.297 45.100 -0.080 0.000 0.863 87 G HN 0.581 nan 8.290 nan 0.000 0.495 88 A N -0.360 122.244 122.820 -0.361 0.000 2.282 88 A HA 0.913 5.233 4.320 -0.001 0.000 0.319 88 A C -0.382 176.982 177.584 -0.367 0.000 1.121 88 A CA -0.977 50.642 52.037 -0.697 0.000 0.836 88 A CB 1.035 19.687 19.000 -0.580 0.000 1.146 88 A HN 0.076 nan 8.150 nan 0.000 0.494 89 P HA 0.164 nan 4.420 nan 0.000 0.219 89 P C 0.168 177.413 177.300 -0.091 0.000 1.150 89 P CA 1.762 64.766 63.100 -0.160 0.000 0.814 89 P CB 0.247 31.878 31.700 -0.115 0.000 0.787 90 A N -1.893 120.888 122.820 -0.066 0.000 2.586 90 A HA 0.770 5.089 4.320 -0.001 0.000 0.290 90 A C -1.787 175.821 177.584 0.039 0.000 1.086 90 A CA -0.127 51.906 52.037 -0.007 0.000 0.665 90 A CB 1.010 20.028 19.000 0.030 0.000 1.279 90 A HN 0.069 nan 8.150 nan 0.000 0.423 91 A N -0.231 122.618 122.820 0.047 0.000 2.572 91 A HA 0.849 5.169 4.320 -0.001 0.000 0.295 91 A C -1.675 175.976 177.584 0.113 0.000 1.072 91 A CA -0.327 51.762 52.037 0.087 0.000 0.691 91 A CB 1.050 20.058 19.000 0.012 0.000 1.291 91 A HN 1.701 nan 8.150 nan 0.000 0.404 92 F N 0.995 120.992 119.950 0.078 0.000 2.573 92 F HA 0.614 5.141 4.527 0.000 0.000 0.316 92 F C 0.383 176.274 175.800 0.152 0.000 1.148 92 F CA -0.213 57.844 58.000 0.095 0.000 0.940 92 F CB 1.818 40.852 39.000 0.057 0.000 1.214 92 F HN 0.926 nan 8.300 nan 0.000 0.448 93 A N 2.990 126.067 122.820 0.427 0.000 2.340 93 A HA 0.708 5.027 4.320 -0.001 0.000 0.268 93 A C -0.110 177.738 177.584 0.439 0.000 1.100 93 A CA 0.226 52.535 52.037 0.454 0.000 0.803 93 A CB 0.597 19.861 19.000 0.441 0.000 1.043 93 A HN 0.769 nan 8.150 nan 0.000 0.488 94 T N -2.559 112.188 114.554 0.322 0.000 2.864 94 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 94 T C 0.806 175.609 174.700 0.172 0.000 1.082 94 T CA 0.009 62.251 62.100 0.238 0.000 1.009 94 T CB 1.355 70.347 68.868 0.208 0.000 1.234 94 T HN 1.277 nan 8.240 nan 0.000 0.526 95 A N 0.691 123.598 122.820 0.145 0.000 2.066 95 A HA 0.461 4.780 4.320 -0.001 0.000 0.218 95 A C 1.219 178.866 177.584 0.105 0.000 1.157 95 A CA 1.035 53.140 52.037 0.112 0.000 0.670 95 A CB -0.953 18.110 19.000 0.105 0.000 0.804 95 A HN 1.720 nan 8.150 nan 0.000 0.453 96 S N -4.724 111.052 115.700 0.126 0.000 2.611 96 S HA 0.507 4.976 4.470 -0.001 0.000 0.268 96 S C 0.926 175.617 174.600 0.152 0.000 1.156 96 S CA 0.088 58.364 58.200 0.127 0.000 0.817 96 S CB 0.718 63.993 63.200 0.124 0.000 1.122 96 S HN 0.707 nan 8.310 nan 0.000 0.466 97 G N 0.658 109.548 108.800 0.149 0.000 2.418 97 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.217 97 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.217 97 G C 1.148 176.153 174.900 0.174 0.000 1.158 97 G CA 1.034 46.228 45.100 0.158 0.000 0.771 97 G HN 0.528 nan 8.290 nan 0.000 0.545 98 M N 1.259 120.973 119.600 0.190 0.000 2.213 98 M HA 0.102 4.581 4.480 -0.001 0.000 0.263 98 M C 2.950 179.376 176.300 0.210 0.000 1.062 98 M CA 0.905 56.334 55.300 0.215 0.000 1.105 98 M CB -1.247 31.488 32.600 0.224 0.000 1.385 98 M HN 0.319 nan 8.290 nan 0.000 0.417 99 A N 0.123 123.057 122.820 0.189 0.000 1.902 99 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 99 A C 2.441 180.143 177.584 0.197 0.000 1.181 99 A CA 2.139 54.298 52.037 0.203 0.000 0.623 99 A CB -0.892 18.209 19.000 0.167 0.000 0.818 99 A HN 0.467 nan 8.150 nan 0.000 0.443 100 A N -0.545 122.381 122.820 0.177 0.000 1.877 100 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 100 A C 2.244 179.903 177.584 0.126 0.000 1.186 100 A CA 1.810 53.941 52.037 0.156 0.000 0.620 100 A CB -0.988 18.120 19.000 0.180 0.000 0.822 100 A HN 0.396 nan 8.150 nan 0.000 0.443 101 V N -1.138 118.857 119.914 0.136 0.000 2.261 101 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 101 V C 2.311 178.417 176.094 0.020 0.000 1.047 101 V CA 2.277 64.615 62.300 0.062 0.000 1.015 101 V CB -0.992 30.879 31.823 0.081 0.000 0.642 101 V HN 0.644 nan 8.190 nan 0.000 0.446 102 F N 1.354 121.304 119.950 -0.001 0.000 2.113 102 F HA -0.179 4.350 4.527 0.003 0.000 0.297 102 F C 2.434 178.240 175.800 0.010 0.000 1.103 102 F CA 2.270 60.274 58.000 0.007 0.000 1.248 102 F CB -0.651 38.382 39.000 0.055 0.000 0.999 102 F HN 0.104 nan 8.300 nan 0.000 0.475 103 T N -0.109 114.395 114.554 -0.082 0.000 2.821 103 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 103 T C 2.270 176.855 174.700 -0.191 0.000 1.046 103 T CA 1.578 63.563 62.100 -0.191 0.000 1.139 103 T CB -0.604 68.242 68.868 -0.037 0.000 0.871 103 T HN 0.491 nan 8.240 nan 0.000 0.454 104 S N 1.892 117.546 115.700 -0.077 0.000 2.355 104 S HA 0.009 4.478 4.470 -0.001 0.000 0.222 104 S C 2.102 176.711 174.600 0.015 0.000 1.031 104 S CA 0.787 59.010 58.200 0.039 0.000 0.993 104 S CB -0.822 62.450 63.200 0.121 0.000 0.859 104 S HN 0.421 nan 8.310 nan 0.000 0.453 105 L N 1.463 122.617 121.223 -0.115 0.000 2.056 105 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 105 L C 3.047 179.801 176.870 -0.193 0.000 1.078 105 L CA 1.144 55.896 54.840 -0.147 0.000 0.749 105 L CB -1.177 40.752 42.059 -0.216 0.000 0.901 105 L HN 0.540 nan 8.230 nan 0.000 0.433 106 G N -0.412 108.156 108.800 -0.385 0.000 2.432 106 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 106 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 106 G C 1.744 176.510 174.900 -0.223 0.000 1.135 106 G CA 0.737 45.588 45.100 -0.414 0.000 0.767 106 G HN 0.458 nan 8.290 nan 0.000 0.550 107 A N 0.187 122.907 122.820 -0.166 0.000 2.019 107 A HA 0.190 4.509 4.320 -0.001 0.000 0.219 107 A C 2.250 179.854 177.584 0.033 0.000 1.164 107 A CA 0.989 52.977 52.037 -0.082 0.000 0.644 107 A CB -0.192 18.740 19.000 -0.114 0.000 0.805 107 A HN 0.381 nan 8.150 nan 0.000 0.449 108 L N -1.588 119.665 121.223 0.050 0.000 2.513 108 L HA 0.296 4.635 4.340 -0.001 0.000 0.222 108 L C -0.347 176.527 176.870 0.006 0.000 1.096 108 L CA 0.095 54.969 54.840 0.057 0.000 0.857 108 L CB 0.197 42.286 42.059 0.051 0.000 1.026 108 L HN 0.176 nan 8.230 nan 0.000 0.469 109 L N 0.113 121.320 121.223 -0.027 0.000 2.427 109 L HA 0.534 4.873 4.340 -0.001 0.000 0.264 109 L C 0.221 177.075 176.870 -0.026 0.000 0.989 109 L CA -0.430 54.395 54.840 -0.024 0.000 0.865 109 L CB 1.466 43.508 42.059 -0.028 0.000 1.209 109 L HN -0.097 nan 8.230 nan 0.000 0.430 110 G N 1.346 110.137 108.800 -0.015 0.000 2.557 110 G HA2 0.673 4.632 3.960 -0.001 0.000 0.302 110 G HA3 0.673 4.632 3.960 -0.001 0.000 0.302 110 G C -0.210 174.701 174.900 0.018 0.000 1.311 110 G CA -0.568 44.526 45.100 -0.010 0.000 1.030 110 G HN 0.659 nan 8.290 nan 0.000 0.509 111 A N -1.315 121.521 122.820 0.027 0.000 2.566 111 A HA 0.477 4.796 4.320 -0.001 0.000 0.245 111 A C 1.605 179.205 177.584 0.027 0.000 1.056 111 A CA 1.494 53.557 52.037 0.044 0.000 0.757 111 A CB -0.679 18.348 19.000 0.045 0.000 0.979 111 A HN 2.570 nan 8.150 nan 0.000 0.508 112 G N 2.273 111.089 108.800 0.028 0.000 2.234 112 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.235 112 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.235 112 G C 0.065 174.972 174.900 0.012 0.000 0.997 112 G CA 0.301 45.411 45.100 0.018 0.000 0.623 112 G HN 0.795 nan 8.290 nan 0.000 0.514 113 D N 0.143 120.550 120.400 0.011 0.000 2.371 113 D HA 0.514 5.154 4.640 -0.001 0.000 0.242 113 D C 0.681 176.983 176.300 0.003 0.000 1.218 113 D CA 0.074 54.078 54.000 0.007 0.000 0.945 113 D CB 0.843 41.646 40.800 0.005 0.000 1.137 113 D HN 0.450 nan 8.370 nan 0.000 0.464 114 R N 0.618 121.119 120.500 0.002 0.000 2.534 114 R HA 0.485 4.824 4.340 -0.001 0.000 0.301 114 R C -1.569 174.729 176.300 -0.004 0.000 0.961 114 R CA -0.789 55.308 56.100 -0.005 0.000 0.871 114 R CB 0.890 31.191 30.300 0.002 0.000 1.170 114 R HN 0.266 nan 8.270 nan 0.000 0.446 115 L N 4.697 125.903 121.223 -0.028 0.000 2.341 115 L HA 0.539 4.878 4.340 -0.001 0.000 0.278 115 L C -1.594 175.248 176.870 -0.048 0.000 1.005 115 L CA -0.555 54.270 54.840 -0.025 0.000 0.818 115 L CB 2.206 44.231 42.059 -0.056 0.000 1.259 115 L HN 0.397 nan 8.230 nan 0.000 0.418 116 V N 4.951 124.884 119.914 0.033 0.000 2.384 116 V HA 0.903 5.022 4.120 -0.001 0.000 0.287 116 V C 0.109 176.279 176.094 0.127 0.000 1.020 116 V CA -0.101 62.219 62.300 0.034 0.000 0.850 116 V CB 0.933 32.833 31.823 0.129 0.000 0.987 116 V HN 1.021 nan 8.190 nan 0.000 0.436 117 A N 3.965 126.772 122.820 -0.022 0.000 2.401 117 A HA 0.956 5.275 4.320 -0.001 0.000 0.310 117 A C 0.050 177.751 177.584 0.196 0.000 1.075 117 A CA -0.338 51.812 52.037 0.188 0.000 0.746 117 A CB 1.592 20.689 19.000 0.161 0.000 1.277 117 A HN 1.258 nan 8.150 nan 0.000 0.425 118 A N 0.607 123.626 122.820 0.332 0.000 2.425 118 A HA 0.454 4.773 4.320 -0.001 0.000 0.242 118 A C 1.136 178.973 177.584 0.421 0.000 1.077 118 A CA 0.049 52.233 52.037 0.245 0.000 0.781 118 A CB 0.101 19.292 19.000 0.319 0.000 1.020 118 A HN 0.978 nan 8.150 nan 0.000 0.494 119 R N 0.443 121.101 120.500 0.264 0.000 2.161 119 R HA 0.032 4.371 4.340 -0.001 0.000 0.213 119 R C 0.134 176.498 176.300 0.107 0.000 1.055 119 R CA 0.888 57.087 56.100 0.164 0.000 0.996 119 R CB 0.081 30.378 30.300 -0.005 0.000 0.901 119 R HN 0.633 nan 8.270 nan 0.000 0.456 120 S N 1.544 117.317 115.700 0.122 0.000 3.483 120 S HA 0.281 4.750 4.470 -0.001 0.000 0.274 120 S C -0.618 174.094 174.600 0.188 0.000 1.289 120 S CA -0.183 58.082 58.200 0.108 0.000 0.938 120 S CB 0.046 63.294 63.200 0.079 0.000 1.453 120 S HN 0.149 nan 8.310 nan 0.000 0.494 121 L N 1.438 122.796 121.223 0.224 0.000 2.323 121 L HA 0.618 4.957 4.340 -0.001 0.000 0.265 121 L C 0.024 177.086 176.870 0.319 0.000 1.012 121 L CA -1.257 53.780 54.840 0.329 0.000 0.820 121 L CB 0.775 43.124 42.059 0.483 0.000 1.334 121 L HN 0.300 nan 8.230 nan 0.000 0.427 122 F N 1.349 121.429 119.950 0.217 0.000 2.623 122 F HA 0.006 4.531 4.527 -0.002 0.000 0.386 122 F C 1.456 177.342 175.800 0.143 0.000 1.068 122 F CA 0.751 58.859 58.000 0.180 0.000 1.265 122 F CB 0.784 39.914 39.000 0.217 0.000 1.026 122 F HN 0.625 nan 8.300 nan 0.000 0.568 123 G N 3.412 111.971 108.800 -0.402 0.000 2.681 123 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.220 123 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.220 123 G C 1.699 176.501 174.900 -0.163 0.000 1.210 123 G CA 1.242 46.132 45.100 -0.351 0.000 0.783 123 G HN 0.659 nan 8.290 nan 0.000 0.609 124 S N -0.597 114.917 115.700 -0.311 0.000 2.382 124 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 124 S C 2.454 177.152 174.600 0.164 0.000 1.027 124 S CA 1.255 59.439 58.200 -0.027 0.000 0.991 124 S CB -0.458 62.756 63.200 0.024 0.000 0.823 124 S HN 0.581 nan 8.310 nan 0.000 0.469 125 C N 0.676 120.168 119.300 0.320 0.000 2.429 125 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 125 C C 2.214 177.397 174.990 0.322 0.000 1.262 125 C CA 0.302 59.537 59.018 0.361 0.000 1.733 125 C CB -1.501 26.586 27.740 0.578 0.000 2.010 125 C HN 0.661 nan 8.230 nan 0.000 0.483 126 F N 1.575 121.638 119.950 0.187 0.000 2.134 126 F HA -0.130 4.398 4.527 0.001 0.000 0.299 126 F C 2.242 178.118 175.800 0.127 0.000 1.097 126 F CA 1.638 59.733 58.000 0.158 0.000 1.264 126 F CB -0.370 38.641 39.000 0.018 0.000 1.001 126 F HN 0.019 nan 8.300 nan 0.000 0.479 127 V N -0.499 119.501 119.914 0.143 0.000 2.343 127 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 127 V C 2.382 178.466 176.094 -0.017 0.000 1.051 127 V CA 1.621 63.939 62.300 0.030 0.000 1.036 127 V CB -0.802 31.045 31.823 0.041 0.000 0.654 127 V HN 0.267 nan 8.190 nan 0.000 0.451 128 V N -0.975 118.962 119.914 0.038 0.000 2.343 128 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 128 V C 2.457 178.567 176.094 0.025 0.000 1.051 128 V CA 2.428 64.768 62.300 0.066 0.000 1.036 128 V CB -0.610 31.288 31.823 0.124 0.000 0.654 128 V HN 0.658 nan 8.190 nan 0.000 0.451 129 C N 0.068 119.365 119.300 -0.005 0.000 2.467 129 C HA -0.027 4.433 4.460 -0.001 0.000 0.279 129 C C 3.079 178.026 174.990 -0.072 0.000 1.347 129 C CA 1.069 60.067 59.018 -0.033 0.000 1.748 129 C CB -0.779 26.995 27.740 0.056 0.000 1.977 129 C HN 0.749 nan 8.230 nan 0.000 0.501 130 S N 0.114 115.736 115.700 -0.130 0.000 2.470 130 S HA 0.085 4.554 4.470 -0.001 0.000 0.222 130 S C 1.298 175.841 174.600 -0.095 0.000 1.024 130 S CA 0.654 58.777 58.200 -0.129 0.000 0.931 130 S CB -0.195 62.696 63.200 -0.516 0.000 0.791 130 S HN 0.724 nan 8.310 nan 0.000 0.513 131 E N 0.476 120.615 120.200 -0.103 0.000 2.520 131 E HA 0.358 4.708 4.350 -0.001 0.000 0.201 131 E C 1.805 178.327 176.600 -0.131 0.000 0.894 131 E CA 0.184 56.527 56.400 -0.095 0.000 1.161 131 E CB 0.011 29.660 29.700 -0.085 0.000 1.137 131 E HN 0.331 nan 8.360 nan 0.000 0.510 132 I N 1.519 122.015 120.570 -0.123 0.000 2.233 132 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 132 I C 2.338 178.380 176.117 -0.125 0.000 1.093 132 I CA 1.113 62.291 61.300 -0.203 0.000 1.380 132 I CB -0.081 37.837 38.000 -0.137 0.000 1.067 132 I HN 0.066 nan 8.210 nan 0.000 0.413 133 L N 0.401 121.661 121.223 0.062 0.000 2.072 133 L HA -0.091 4.249 4.340 -0.001 0.000 0.205 133 L C -0.362 176.561 176.870 0.088 0.000 1.079 133 L CA 1.323 56.263 54.840 0.165 0.000 0.752 133 L CB -1.669 40.469 42.059 0.132 0.000 0.906 133 L HN 0.159 nan 8.230 nan 0.000 0.436 134 P HA -0.172 nan 4.420 nan 0.000 0.220 134 P C 1.374 178.662 177.300 -0.021 0.000 1.148 134 P CA 1.105 64.202 63.100 -0.005 0.000 0.803 134 P CB -0.083 31.600 31.700 -0.029 0.000 0.782 135 R N -1.103 119.331 120.500 -0.110 0.000 2.152 135 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 135 R C 0.805 177.042 176.300 -0.104 0.000 1.117 135 R CA 1.087 57.071 56.100 -0.193 0.000 0.981 135 R CB -0.254 29.805 30.300 -0.402 0.000 0.870 135 R HN 0.199 nan 8.270 nan 0.000 0.451 136 W N 0.006 121.323 121.300 0.028 0.000 3.194 136 W HA 0.369 5.028 4.660 -0.000 0.000 0.408 136 W C 0.728 177.257 176.519 0.016 0.000 1.072 136 W CA 0.346 57.709 57.345 0.030 0.000 1.953 136 W CB 0.323 29.815 29.460 0.054 0.000 1.091 136 W HN 0.448 nan 8.180 nan 0.000 0.699 137 G N 0.083 108.987 108.800 0.174 0.000 2.175 137 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.244 137 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.244 137 G C 0.017 174.959 174.900 0.070 0.000 0.982 137 G CA -0.061 45.101 45.100 0.103 0.000 0.641 137 G HN -0.028 nan 8.290 nan 0.000 0.527 138 V N 1.662 121.622 119.914 0.076 0.000 2.614 138 V HA 0.320 4.439 4.120 -0.001 0.000 0.291 138 V C 0.787 176.883 176.094 0.004 0.000 1.049 138 V CA 0.128 62.451 62.300 0.037 0.000 1.038 138 V CB 1.450 33.297 31.823 0.040 0.000 0.980 138 V HN 0.454 nan 8.190 nan 0.000 0.481 139 Q N 2.942 122.736 119.800 -0.010 0.000 2.322 139 Q HA 0.398 4.737 4.340 -0.001 0.000 0.256 139 Q C -0.454 175.506 176.000 -0.068 0.000 0.960 139 Q CA -0.175 55.611 55.803 -0.029 0.000 0.934 139 Q CB 1.088 29.815 28.738 -0.018 0.000 1.200 139 Q HN 0.732 nan 8.270 nan 0.000 0.435 140 T N 2.175 116.663 114.554 -0.110 0.000 2.792 140 T HA 0.452 4.802 4.350 -0.001 0.000 0.280 140 T C -0.466 174.078 174.700 -0.261 0.000 0.990 140 T CA -0.535 61.426 62.100 -0.231 0.000 0.960 140 T CB 1.237 69.906 68.868 -0.330 0.000 0.939 140 T HN 0.250 nan 8.240 nan 0.000 0.439 141 V N 4.119 123.859 119.914 -0.289 0.000 2.448 141 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 141 V C -0.825 175.081 176.094 -0.312 0.000 1.025 141 V CA -0.918 61.257 62.300 -0.210 0.000 0.859 141 V CB 1.134 32.899 31.823 -0.096 0.000 0.988 141 V HN 0.757 nan 8.190 nan 0.000 0.431 142 F N 3.894 123.824 119.950 -0.034 0.000 2.425 142 F HA 0.757 5.286 4.527 0.003 0.000 0.331 142 F C 0.316 176.033 175.800 -0.139 0.000 1.085 142 F CA -0.512 57.459 58.000 -0.048 0.000 1.028 142 F CB 2.000 41.022 39.000 0.037 0.000 1.177 142 F HN 0.414 nan 8.300 nan 0.000 0.487 143 V N -1.434 118.446 119.914 -0.055 0.000 3.102 143 V HA 0.573 4.692 4.120 -0.001 0.000 0.312 143 V C -0.995 174.958 176.094 -0.236 0.000 1.135 143 V CA -1.132 61.004 62.300 -0.274 0.000 1.022 143 V CB 2.007 33.410 31.823 -0.699 0.000 1.056 143 V HN 0.528 nan 8.190 nan 0.000 0.436 144 D N 2.432 122.702 120.400 -0.215 0.000 2.339 144 D HA 0.278 4.917 4.640 -0.001 0.000 0.256 144 D C 1.313 177.507 176.300 -0.177 0.000 1.214 144 D CA 0.819 54.735 54.000 -0.140 0.000 0.877 144 D CB 1.641 42.389 40.800 -0.086 0.000 1.111 144 D HN 0.947 nan 8.370 nan 0.000 0.478 145 G N 2.864 111.627 108.800 -0.062 0.000 2.475 145 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 145 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 145 G C 0.976 176.008 174.900 0.219 0.000 1.125 145 G CA 0.665 45.839 45.100 0.123 0.000 0.755 145 G HN 0.501 nan 8.290 nan 0.000 0.565 146 D N -0.365 120.083 120.400 0.080 0.000 2.340 146 D HA 0.028 4.667 4.640 -0.001 0.000 0.220 146 D C 0.032 176.373 176.300 0.069 0.000 1.039 146 D CA -0.133 53.904 54.000 0.062 0.000 0.866 146 D CB 0.117 40.929 40.800 0.019 0.000 0.913 146 D HN 0.126 nan 8.370 nan 0.000 0.523 147 D N 0.710 121.158 120.400 0.080 0.000 2.472 147 D HA 0.153 4.792 4.640 -0.001 0.000 0.234 147 D C 1.270 177.664 176.300 0.158 0.000 1.088 147 D CA -0.476 53.560 54.000 0.060 0.000 0.882 147 D CB 0.834 41.627 40.800 -0.012 0.000 1.037 147 D HN 0.002 nan 8.370 nan 0.000 0.520 148 L N 1.744 123.071 121.223 0.173 0.000 2.191 148 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 148 L C 2.148 179.112 176.870 0.157 0.000 1.103 148 L CA 0.671 55.636 54.840 0.209 0.000 0.769 148 L CB -0.094 42.010 42.059 0.076 0.000 0.908 148 L HN 0.257 nan 8.230 nan 0.000 0.438 149 S N -0.827 114.924 115.700 0.085 0.000 2.428 149 S HA -0.158 4.311 4.470 -0.001 0.000 0.230 149 S C 1.900 176.527 174.600 0.045 0.000 1.014 149 S CA 0.931 59.163 58.200 0.054 0.000 0.957 149 S CB -0.030 63.186 63.200 0.026 0.000 0.784 149 S HN 0.490 nan 8.310 nan 0.000 0.499 150 Q N -0.563 119.247 119.800 0.017 0.000 2.137 150 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 150 Q C 1.792 177.764 176.000 -0.047 0.000 0.960 150 Q CA 1.014 56.784 55.803 -0.056 0.000 0.847 150 Q CB -0.180 28.468 28.738 -0.150 0.000 0.915 150 Q HN 0.617 nan 8.270 nan 0.000 0.448 151 W N 1.490 122.779 121.300 -0.019 0.000 2.338 151 W HA -0.205 4.452 4.660 -0.005 0.000 0.304 151 W C 2.209 178.718 176.519 -0.016 0.000 1.212 151 W CA 1.229 58.560 57.345 -0.024 0.000 1.264 151 W CB -0.015 29.411 29.460 -0.056 0.000 1.142 151 W HN 0.264 nan 8.180 nan 0.000 0.512 152 E N 0.452 120.778 120.200 0.210 0.000 2.051 152 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 152 E C 2.208 178.858 176.600 0.083 0.000 0.991 152 E CA 1.465 57.936 56.400 0.119 0.000 0.799 152 E CB -0.094 29.653 29.700 0.078 0.000 0.748 152 E HN 0.207 nan 8.360 nan 0.000 0.449 153 R N -0.120 120.416 120.500 0.060 0.000 2.081 153 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 153 R C 2.413 178.733 176.300 0.033 0.000 1.131 153 R CA 1.113 57.234 56.100 0.034 0.000 0.960 153 R CB -0.321 29.988 30.300 0.015 0.000 0.856 153 R HN 0.182 nan 8.270 nan 0.000 0.436 154 A N 0.955 123.795 122.820 0.033 0.000 1.969 154 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 154 A C 1.748 179.371 177.584 0.064 0.000 1.169 154 A CA 0.975 53.029 52.037 0.029 0.000 0.635 154 A CB -0.175 18.820 19.000 -0.009 0.000 0.810 154 A HN 0.183 nan 8.150 nan 0.000 0.445 155 L N 0.773 122.056 121.223 0.100 0.000 2.783 155 L HA 0.082 4.421 4.340 -0.001 0.000 0.236 155 L C 1.553 178.464 176.870 0.068 0.000 1.225 155 L CA 0.448 55.349 54.840 0.101 0.000 1.026 155 L CB 0.151 42.295 42.059 0.141 0.000 1.314 155 L HN 0.466 nan 8.230 nan 0.000 0.489 156 S N -1.260 114.471 115.700 0.051 0.000 2.575 156 S HA 0.159 4.628 4.470 -0.001 0.000 0.215 156 S C 0.467 175.086 174.600 0.031 0.000 0.966 156 S CA -0.291 57.932 58.200 0.038 0.000 0.911 156 S CB -0.130 63.089 63.200 0.032 0.000 0.780 156 S HN 0.151 nan 8.310 nan 0.000 0.514 157 V N -3.105 116.828 119.914 0.033 0.000 3.001 157 V HA 0.719 4.839 4.120 -0.001 0.000 0.314 157 V C -3.275 172.838 176.094 0.030 0.000 1.099 157 V CA -3.094 59.222 62.300 0.026 0.000 0.989 157 V CB 0.808 32.643 31.823 0.020 0.000 1.040 157 V HN -0.128 nan 8.190 nan 0.000 0.434 158 P HA 0.308 nan 4.420 nan 0.000 0.264 158 P C -0.380 176.937 177.300 0.028 0.000 1.183 158 P CA 0.731 63.847 63.100 0.026 0.000 0.763 158 P CB 0.253 31.965 31.700 0.019 0.000 0.807 159 T N 2.606 117.181 114.554 0.035 0.000 2.909 159 T HA 0.227 4.576 4.350 -0.001 0.000 0.299 159 T C 0.584 175.306 174.700 0.037 0.000 1.073 159 T CA -0.307 61.816 62.100 0.039 0.000 0.999 159 T CB 2.118 71.021 68.868 0.059 0.000 1.098 159 T HN 0.159 nan 8.240 nan 0.000 0.477 160 Q N 0.716 120.534 119.800 0.030 0.000 2.304 160 Q HA 0.560 4.899 4.340 -0.001 0.000 0.204 160 Q C 0.431 176.448 176.000 0.028 0.000 0.936 160 Q CA 0.507 56.324 55.803 0.024 0.000 0.878 160 Q CB 0.540 29.286 28.738 0.014 0.000 0.983 160 Q HN 0.810 nan 8.270 nan 0.000 0.516 161 A N -0.636 122.208 122.820 0.041 0.000 2.539 161 A HA 0.720 5.039 4.320 -0.001 0.000 0.296 161 A C -1.428 176.221 177.584 0.108 0.000 1.073 161 A CA -0.592 51.479 52.037 0.056 0.000 0.700 161 A CB 1.754 20.777 19.000 0.038 0.000 1.296 161 A HN -0.034 nan 8.150 nan 0.000 0.405 162 V N 1.461 121.459 119.914 0.140 0.000 2.588 162 V HA 0.676 4.795 4.120 -0.001 0.000 0.304 162 V C -1.347 174.912 176.094 0.275 0.000 1.042 162 V CA -0.342 62.105 62.300 0.245 0.000 0.877 162 V CB 1.576 33.535 31.823 0.226 0.000 0.996 162 V HN 0.847 nan 8.190 nan 0.000 0.425 163 F N 7.294 127.365 119.950 0.201 0.000 2.547 163 F HA 0.884 5.410 4.527 -0.002 0.000 0.316 163 F C -1.074 174.918 175.800 0.319 0.000 1.121 163 F CA -1.222 56.845 58.000 0.112 0.000 0.911 163 F CB 1.619 40.673 39.000 0.090 0.000 1.179 163 F HN 0.481 nan 8.300 nan 0.000 0.443 164 F N 1.765 121.356 119.950 -0.598 0.000 2.713 164 F HA 0.716 5.241 4.527 -0.002 0.000 0.311 164 F C -1.769 173.695 175.800 -0.560 0.000 1.141 164 F CA -1.176 56.567 58.000 -0.428 0.000 0.939 164 F CB 1.237 40.245 39.000 0.014 0.000 1.325 164 F HN 0.389 nan 8.300 nan 0.000 0.453 165 E N 0.194 120.365 120.200 -0.049 0.000 2.207 165 E HA 0.610 4.960 4.350 -0.001 0.000 0.270 165 E C -1.305 175.382 176.600 0.145 0.000 0.927 165 E CA -1.176 55.214 56.400 -0.018 0.000 0.799 165 E CB 2.283 31.997 29.700 0.022 0.000 1.172 165 E HN 0.733 nan 8.360 nan 0.000 0.404 166 T N 2.488 117.091 114.554 0.081 0.000 3.172 166 T HA 0.358 4.707 4.350 -0.001 0.000 0.320 166 T C -2.791 171.868 174.700 -0.068 0.000 1.085 166 T CA -1.938 60.171 62.100 0.015 0.000 1.052 166 T CB 1.172 70.087 68.868 0.078 0.000 1.107 166 T HN 0.109 nan 8.240 nan 0.000 0.458 167 P HA 0.241 nan 4.420 nan 0.000 0.271 167 P C -0.382 176.651 177.300 -0.445 0.000 1.233 167 P CA -0.340 62.497 63.100 -0.437 0.000 0.789 167 P CB 0.408 31.629 31.700 -0.798 0.000 0.951 168 S N 0.560 116.103 115.700 -0.262 0.000 2.645 168 S HA 0.409 4.878 4.470 -0.001 0.000 0.266 168 S C -0.157 174.386 174.600 -0.095 0.000 1.258 168 S CA -0.451 57.690 58.200 -0.098 0.000 0.990 168 S CB 0.337 63.541 63.200 0.007 0.000 0.967 168 S HN 0.506 nan 8.310 nan 0.000 0.556 169 N N 0.665 119.430 118.700 0.109 0.000 2.410 169 N HA 0.503 5.242 4.740 -0.001 0.000 0.287 169 N C -2.314 173.316 175.510 0.200 0.000 1.044 169 N CA -1.972 51.213 53.050 0.224 0.000 0.881 169 N CB 2.099 40.818 38.487 0.386 0.000 1.405 169 N HN 0.399 nan 8.380 nan 0.000 0.490 170 P HA 0.142 nan 4.420 nan 0.000 0.272 170 P C 0.620 177.987 177.300 0.113 0.000 1.276 170 P CA 0.136 63.300 63.100 0.106 0.000 0.871 170 P CB 0.407 32.121 31.700 0.023 0.000 1.313 171 M N -0.452 119.173 119.600 0.042 0.000 2.562 171 M HA 0.047 4.526 4.480 -0.001 0.000 0.257 171 M C 0.622 176.947 176.300 0.042 0.000 1.099 171 M CA 0.716 56.037 55.300 0.035 0.000 1.099 171 M CB -1.236 31.340 32.600 -0.040 0.000 1.427 171 M HN 0.102 nan 8.290 nan 0.000 0.489 172 Q N 0.648 120.463 119.800 0.025 0.000 2.478 172 Q HA -0.124 4.215 4.340 -0.001 0.000 0.286 172 Q C -0.045 175.998 176.000 0.072 0.000 1.299 172 Q CA 0.557 56.352 55.803 -0.014 0.000 0.826 172 Q CB -2.483 26.329 28.738 0.124 0.000 1.199 172 Q HN 0.633 nan 8.270 nan 0.000 0.451 173 S N -0.357 115.350 115.700 0.012 0.000 2.580 173 S HA 0.670 5.140 4.470 -0.001 0.000 0.274 173 S C 0.387 174.987 174.600 -0.001 0.000 1.329 173 S CA -0.842 57.379 58.200 0.035 0.000 1.036 173 S CB 1.449 64.648 63.200 -0.001 0.000 0.919 173 S HN 0.345 nan 8.310 nan 0.000 0.515 174 L N 1.871 123.102 121.223 0.014 0.000 2.334 174 L HA 0.674 5.013 4.340 -0.001 0.000 0.270 174 L C -0.666 176.173 176.870 -0.053 0.000 1.018 174 L CA -1.287 53.530 54.840 -0.039 0.000 0.811 174 L CB 1.612 43.633 42.059 -0.063 0.000 1.271 174 L HN 0.455 nan 8.230 nan 0.000 0.443 175 V N 0.115 119.962 119.914 -0.111 0.000 2.555 175 V HA 0.182 4.301 4.120 -0.001 0.000 0.302 175 V C -0.334 175.589 176.094 -0.284 0.000 1.038 175 V CA -0.637 61.509 62.300 -0.257 0.000 0.887 175 V CB 1.938 33.403 31.823 -0.598 0.000 0.991 175 V HN 0.651 nan 8.190 nan 0.000 0.434 176 D N 3.722 123.947 120.400 -0.291 0.000 2.359 176 D HA 0.200 4.839 4.640 -0.001 0.000 0.250 176 D C 1.084 177.202 176.300 -0.302 0.000 1.264 176 D CA 0.212 54.069 54.000 -0.237 0.000 0.911 176 D CB 0.808 41.494 40.800 -0.189 0.000 1.056 176 D HN 0.471 nan 8.370 nan 0.000 0.499 177 I N 2.942 123.398 120.570 -0.189 0.000 2.142 177 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 177 I C 2.437 178.467 176.117 -0.145 0.000 1.078 177 I CA 1.193 62.431 61.300 -0.103 0.000 1.343 177 I CB -0.168 37.836 38.000 0.007 0.000 1.046 177 I HN 0.408 nan 8.210 nan 0.000 0.405 178 A N 0.662 123.405 122.820 -0.129 0.000 1.902 178 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 178 A C 2.514 180.002 177.584 -0.160 0.000 1.181 178 A CA 1.978 53.941 52.037 -0.125 0.000 0.623 178 A CB -0.857 18.090 19.000 -0.088 0.000 0.818 178 A HN 0.457 nan 8.150 nan 0.000 0.443 179 A N -0.758 121.953 122.820 -0.182 0.000 1.897 179 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 179 A C 2.204 179.626 177.584 -0.270 0.000 1.181 179 A CA 1.625 53.549 52.037 -0.188 0.000 0.620 179 A CB -0.799 18.102 19.000 -0.164 0.000 0.821 179 A HN 0.368 nan 8.150 nan 0.000 0.443 180 V N -0.278 119.385 119.914 -0.419 0.000 2.427 180 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 180 V C 2.704 178.553 176.094 -0.408 0.000 1.051 180 V CA 2.372 64.305 62.300 -0.611 0.000 1.048 180 V CB -1.145 29.996 31.823 -1.137 0.000 0.666 180 V HN 0.586 nan 8.190 nan 0.000 0.456 181 T N -0.078 114.278 114.554 -0.330 0.000 2.788 181 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 181 T C 2.188 176.626 174.700 -0.436 0.000 1.044 181 T CA 1.876 63.741 62.100 -0.392 0.000 1.139 181 T CB -0.334 68.333 68.868 -0.335 0.000 0.867 181 T HN 0.778 nan 8.240 nan 0.000 0.454 182 E N 1.367 121.411 120.200 -0.260 0.000 2.051 182 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 182 E C 2.126 178.665 176.600 -0.101 0.000 0.991 182 E CA 1.299 57.610 56.400 -0.148 0.000 0.799 182 E CB -1.116 28.527 29.700 -0.095 0.000 0.748 182 E HN 0.584 nan 8.360 nan 0.000 0.449 183 L N -0.183 120.973 121.223 -0.112 0.000 2.083 183 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 183 L C 3.101 179.960 176.870 -0.018 0.000 1.083 183 L CA 1.085 55.897 54.840 -0.047 0.000 0.752 183 L CB -0.308 41.732 42.059 -0.032 0.000 0.899 183 L HN 0.447 nan 8.230 nan 0.000 0.433 184 A N -0.734 122.042 122.820 -0.074 0.000 1.898 184 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 184 A C 2.023 179.662 177.584 0.090 0.000 1.181 184 A CA 1.389 53.420 52.037 -0.009 0.000 0.620 184 A CB -0.854 18.103 19.000 -0.071 0.000 0.819 184 A HN 0.483 nan 8.150 nan 0.000 0.442 185 H N -0.957 118.103 119.070 -0.016 0.000 2.423 185 H HA 0.052 4.608 4.556 -0.001 0.000 0.297 185 H C 2.399 177.724 175.328 -0.005 0.000 1.075 185 H CA 0.479 56.519 56.048 -0.013 0.000 1.342 185 H CB 0.089 29.840 29.762 -0.019 0.000 1.395 185 H HN 0.570 nan 8.280 nan 0.000 0.530 186 A N 0.975 123.864 122.820 0.114 0.000 2.015 186 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 186 A C 2.311 179.928 177.584 0.055 0.000 1.163 186 A CA 1.149 53.225 52.037 0.065 0.000 0.646 186 A CB -0.378 18.648 19.000 0.043 0.000 0.806 186 A HN 0.431 nan 8.150 nan 0.000 0.448 187 A N -1.810 121.048 122.820 0.064 0.000 2.251 187 A HA 0.427 4.746 4.320 -0.001 0.000 0.209 187 A C 1.732 179.348 177.584 0.052 0.000 1.187 187 A CA 1.094 53.164 52.037 0.056 0.000 0.823 187 A CB -0.863 18.176 19.000 0.064 0.000 0.846 187 A HN 1.792 nan 8.150 nan 0.000 0.486 188 G N -1.890 106.944 108.800 0.056 0.000 2.162 188 G HA2 0.053 4.012 3.960 -0.001 0.000 0.260 188 G HA3 0.053 4.012 3.960 -0.001 0.000 0.260 188 G C 0.418 175.343 174.900 0.042 0.000 0.976 188 G CA 0.427 45.548 45.100 0.035 0.000 0.655 188 G HN 1.579 nan 8.290 nan 0.000 0.533 189 A N -0.238 122.629 122.820 0.080 0.000 2.293 189 A HA 0.738 5.057 4.320 -0.001 0.000 0.302 189 A C 0.365 178.012 177.584 0.104 0.000 1.119 189 A CA -0.359 51.724 52.037 0.078 0.000 0.823 189 A CB 0.752 19.804 19.000 0.086 0.000 1.097 189 A HN 0.158 nan 8.150 nan 0.000 0.491 190 K N 1.133 121.560 120.400 0.045 0.000 2.183 190 K HA 0.434 4.753 4.320 -0.001 0.000 0.274 190 K C -0.939 175.667 176.600 0.011 0.000 1.009 190 K CA -0.445 55.852 56.287 0.015 0.000 0.888 190 K CB 1.662 34.102 32.500 -0.100 0.000 1.078 190 K HN 0.358 nan 8.250 nan 0.000 0.459 191 V N 3.466 123.383 119.914 0.005 0.000 2.406 191 V HA 0.169 4.288 4.120 -0.001 0.000 0.272 191 V C 0.014 176.025 176.094 -0.139 0.000 1.043 191 V CA -0.842 61.419 62.300 -0.064 0.000 0.915 191 V CB 1.368 33.123 31.823 -0.112 0.000 0.988 191 V HN 0.361 nan 8.190 nan 0.000 0.466 192 V N 6.799 126.641 119.914 -0.120 0.000 2.328 192 V HA 0.387 4.507 4.120 -0.001 0.000 0.278 192 V C -0.232 175.669 176.094 -0.322 0.000 1.021 192 V CA -0.514 61.725 62.300 -0.102 0.000 0.838 192 V CB 1.414 33.317 31.823 0.133 0.000 0.999 192 V HN 0.670 nan 8.190 nan 0.000 0.447 193 L N 4.583 125.540 121.223 -0.444 0.000 2.282 193 L HA 0.591 4.930 4.340 -0.001 0.000 0.288 193 L C -0.137 176.492 176.870 -0.402 0.000 1.033 193 L CA 0.115 54.576 54.840 -0.632 0.000 0.807 193 L CB 1.397 43.107 42.059 -0.581 0.000 1.209 193 L HN 0.657 nan 8.230 nan 0.000 0.423 194 D N 3.303 123.465 120.400 -0.396 0.000 2.380 194 D HA 0.094 4.733 4.640 -0.001 0.000 0.230 194 D C -0.235 175.957 176.300 -0.181 0.000 1.154 194 D CA 0.047 53.934 54.000 -0.189 0.000 0.859 194 D CB 0.674 41.440 40.800 -0.057 0.000 1.045 194 D HN 0.592 nan 8.370 nan 0.000 0.495 195 N N 3.268 121.836 118.700 -0.220 0.000 2.321 195 N HA 0.049 4.789 4.740 -0.001 0.000 0.242 195 N C 1.141 176.732 175.510 0.134 0.000 1.141 195 N CA -0.172 52.824 53.050 -0.091 0.000 0.864 195 N CB 0.403 38.782 38.487 -0.180 0.000 1.100 195 N HN 0.179 nan 8.380 nan 0.000 0.510 196 V N -0.038 119.965 119.914 0.147 0.000 2.307 196 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 196 V C 1.839 178.071 176.094 0.229 0.000 1.045 196 V CA 1.389 63.826 62.300 0.229 0.000 1.024 196 V CB -0.811 31.100 31.823 0.147 0.000 0.651 196 V HN 0.353 nan 8.190 nan 0.000 0.449 197 F N 1.206 121.206 119.950 0.084 0.000 2.091 197 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 197 F C 2.257 178.064 175.800 0.012 0.000 1.103 197 F CA 1.901 59.952 58.000 0.084 0.000 1.228 197 F CB -0.242 38.804 39.000 0.077 0.000 0.984 197 F HN 0.096 nan 8.300 nan 0.000 0.477 198 A N -0.785 122.181 122.820 0.244 0.000 1.984 198 A HA 0.153 4.472 4.320 -0.001 0.000 0.214 198 A C 0.848 178.405 177.584 -0.045 0.000 1.173 198 A CA 1.076 53.175 52.037 0.102 0.000 0.673 198 A CB -1.083 17.988 19.000 0.117 0.000 0.830 198 A HN 0.661 nan 8.150 nan 0.000 0.453 199 T N -4.511 110.042 114.554 -0.001 0.000 0.541 199 T HA -0.113 4.236 4.350 -0.001 0.000 0.774 199 T C -1.772 172.955 174.700 0.046 0.000 0.992 199 T CA 0.298 62.382 62.100 -0.025 0.000 4.077 199 T CB -1.550 67.182 68.868 -0.226 0.000 2.303 199 T HN 0.173 nan 8.240 nan 0.000 0.398 200 P HA 0.091 nan 4.420 nan 0.000 0.231 200 P C 1.598 178.904 177.300 0.011 0.000 1.158 200 P CA 0.480 63.617 63.100 0.061 0.000 0.763 200 P CB -0.076 31.618 31.700 -0.011 0.000 0.805 201 L N -1.460 119.744 121.223 -0.031 0.000 2.270 201 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 201 L C 2.338 179.188 176.870 -0.033 0.000 1.104 201 L CA 1.472 56.291 54.840 -0.034 0.000 0.804 201 L CB -0.891 41.137 42.059 -0.051 0.000 0.937 201 L HN -0.073 nan 8.230 nan 0.000 0.450 202 L N -2.080 119.120 121.223 -0.038 0.000 2.672 202 L HA 0.254 4.593 4.340 -0.001 0.000 0.236 202 L C 0.435 177.289 176.870 -0.027 0.000 1.092 202 L CA 0.012 54.820 54.840 -0.053 0.000 0.887 202 L CB 0.450 42.455 42.059 -0.090 0.000 1.168 202 L HN 0.184 nan 8.230 nan 0.000 0.502 203 Q N 0.903 120.706 119.800 0.004 0.000 2.280 203 Q HA 0.312 4.651 4.340 -0.001 0.000 0.259 203 Q C -1.493 174.526 176.000 0.031 0.000 0.964 203 Q CA -0.327 55.483 55.803 0.013 0.000 0.844 203 Q CB 1.884 30.632 28.738 0.016 0.000 1.334 203 Q HN 0.107 nan 8.270 nan 0.000 0.423 204 Q N 2.408 122.223 119.800 0.024 0.000 2.363 204 Q HA 0.341 4.680 4.340 -0.001 0.000 0.265 204 Q C 0.488 176.491 176.000 0.004 0.000 1.032 204 Q CA -0.237 55.593 55.803 0.044 0.000 0.746 204 Q CB 1.818 30.598 28.738 0.070 0.000 1.237 204 Q HN 0.958 nan 8.270 nan 0.000 0.475 205 G N 1.540 110.296 108.800 -0.073 0.000 2.430 205 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 205 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 205 G C 0.799 175.589 174.900 -0.183 0.000 1.146 205 G CA 0.254 45.240 45.100 -0.189 0.000 0.793 205 G HN 0.476 nan 8.290 nan 0.000 0.537 206 F N 1.823 121.771 119.950 -0.003 0.000 2.102 206 F HA 0.048 4.573 4.527 -0.004 0.000 0.298 206 F C 0.284 176.086 175.800 0.003 0.000 1.105 206 F CA 1.092 59.093 58.000 0.001 0.000 1.239 206 F CB -1.363 37.643 39.000 0.010 0.000 0.991 206 F HN 0.133 nan 8.300 nan 0.000 0.474 207 P HA -0.129 nan 4.420 nan 0.000 0.223 207 P C 1.278 178.608 177.300 0.051 0.000 1.144 207 P CA 1.346 64.500 63.100 0.091 0.000 0.783 207 P CB -0.088 31.652 31.700 0.065 0.000 0.771 208 L N -2.800 118.438 121.223 0.025 0.000 2.607 208 L HA 0.319 4.659 4.340 -0.001 0.000 0.228 208 L C 1.338 178.199 176.870 -0.014 0.000 1.123 208 L CA 0.491 55.325 54.840 -0.010 0.000 0.890 208 L CB -0.564 41.473 42.059 -0.037 0.000 1.103 208 L HN 0.087 nan 8.230 nan 0.000 0.468 209 G N 0.017 108.834 108.800 0.029 0.000 2.141 209 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.231 209 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.231 209 G C 0.205 175.136 174.900 0.052 0.000 0.984 209 G CA -0.100 45.047 45.100 0.079 0.000 0.660 209 G HN 0.059 nan 8.290 nan 0.000 0.525 210 V N 1.108 120.979 119.914 -0.072 0.000 2.740 210 V HA 0.166 4.285 4.120 -0.001 0.000 0.303 210 V C 1.379 177.409 176.094 -0.107 0.000 1.054 210 V CA 0.803 62.995 62.300 -0.179 0.000 1.106 210 V CB 1.220 32.821 31.823 -0.371 0.000 0.957 210 V HN 0.367 nan 8.190 nan 0.000 0.486 211 D N 2.147 122.512 120.400 -0.059 0.000 2.240 211 D HA 0.079 4.718 4.640 -0.001 0.000 0.206 211 D C 0.025 176.344 176.300 0.033 0.000 0.963 211 D CA 1.090 55.104 54.000 0.022 0.000 0.863 211 D CB 0.912 41.696 40.800 -0.028 0.000 0.973 211 D HN 0.348 nan 8.370 nan 0.000 0.501 212 V N 1.375 121.213 119.914 -0.127 0.000 2.808 212 V HA 0.313 4.432 4.120 -0.001 0.000 0.308 212 V C -0.379 175.592 176.094 -0.204 0.000 1.099 212 V CA -0.817 61.449 62.300 -0.056 0.000 0.920 212 V CB 2.912 34.691 31.823 -0.073 0.000 1.014 212 V HN -0.243 nan 8.190 nan 0.000 0.425 213 V N 4.454 124.295 119.914 -0.121 0.000 2.604 213 V HA 0.706 4.826 4.120 -0.001 0.000 0.305 213 V C -0.398 175.607 176.094 -0.148 0.000 1.043 213 V CA -0.689 61.456 62.300 -0.258 0.000 0.888 213 V CB 2.193 33.795 31.823 -0.369 0.000 0.995 213 V HN 0.801 nan 8.190 nan 0.000 0.429 214 V N 2.027 121.798 119.914 -0.239 0.000 2.628 214 V HA 0.768 4.887 4.120 -0.001 0.000 0.306 214 V C -1.531 174.380 176.094 -0.305 0.000 1.045 214 V CA -0.695 61.533 62.300 -0.120 0.000 0.905 214 V CB 1.761 33.619 31.823 0.058 0.000 0.997 214 V HN 0.664 nan 8.190 nan 0.000 0.436 215 Y N 1.493 121.875 120.300 0.137 0.000 2.477 215 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 215 Y C 0.498 176.481 175.900 0.139 0.000 0.981 215 Y CA -0.611 57.566 58.100 0.129 0.000 1.033 215 Y CB 2.372 40.914 38.460 0.138 0.000 1.245 215 Y HN 0.863 nan 8.280 nan 0.000 0.455 216 S N 1.117 116.993 115.700 0.293 0.000 2.465 216 S HA 0.335 4.804 4.470 -0.001 0.000 0.279 216 S C 1.146 175.871 174.600 0.208 0.000 1.201 216 S CA 0.056 58.379 58.200 0.204 0.000 1.053 216 S CB 0.412 63.679 63.200 0.111 0.000 0.953 216 S HN 0.990 nan 8.310 nan 0.000 0.488 217 G N 4.069 112.979 108.800 0.183 0.000 2.598 217 G HA2 0.042 4.001 3.960 -0.001 0.000 0.215 217 G HA3 0.042 4.001 3.960 -0.001 0.000 0.215 217 G C 0.701 175.640 174.900 0.063 0.000 1.131 217 G CA 0.288 45.466 45.100 0.129 0.000 0.785 217 G HN 0.680 nan 8.290 nan 0.000 0.539 221 I N 1.453 122.083 120.570 0.100 0.000 2.091 221 I HA -0.290 3.879 4.170 -0.001 0.000 0.239 221 I C 2.501 178.627 176.117 0.014 0.000 1.061 221 I CA 2.210 63.539 61.300 0.048 0.000 1.317 221 I CB -0.072 37.973 38.000 0.074 0.000 1.031 221 I HN 0.362 nan 8.210 nan 0.000 0.401 222 D N 0.424 120.822 120.400 -0.004 0.000 2.087 222 D HA -0.190 4.449 4.640 -0.001 0.000 0.192 222 D C 1.859 178.131 176.300 -0.046 0.000 0.993 222 D CA 2.087 56.061 54.000 -0.042 0.000 0.828 222 D CB -0.209 40.569 40.800 -0.037 0.000 0.968 222 D HN 0.470 nan 8.370 nan 0.000 0.448 223 G N 0.080 108.855 108.800 -0.041 0.000 2.245 223 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.264 223 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.264 223 G C 0.814 175.678 174.900 -0.061 0.000 0.985 223 G CA 0.731 45.799 45.100 -0.053 0.000 0.625 223 G HN 0.537 nan 8.290 nan 0.000 0.536 224 Q N -0.871 118.898 119.800 -0.053 0.000 2.084 224 Q HA 0.463 4.802 4.340 -0.001 0.000 0.230 224 Q C 1.354 177.337 176.000 -0.029 0.000 0.806 224 Q CA 0.198 55.974 55.803 -0.044 0.000 1.083 224 Q CB 1.184 29.896 28.738 -0.043 0.000 1.208 224 Q HN 1.462 nan 8.270 nan 0.000 0.462 225 G N 1.733 110.516 108.800 -0.029 0.000 2.198 225 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 225 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 225 G C 0.736 175.641 174.900 0.008 0.000 1.025 225 G CA 0.805 45.898 45.100 -0.011 0.000 0.769 225 G HN 0.348 nan 8.290 nan 0.000 0.507 226 R N -1.013 119.493 120.500 0.010 0.000 2.074 226 R HA 0.457 4.796 4.340 -0.001 0.000 0.218 226 R C 1.418 177.753 176.300 0.059 0.000 1.137 226 R CA 1.494 57.617 56.100 0.037 0.000 0.998 226 R CB 0.210 30.533 30.300 0.038 0.000 0.895 226 R HN 0.933 nan 8.270 nan 0.000 0.442 227 V N -1.692 118.250 119.914 0.046 0.000 3.160 227 V HA 0.526 4.645 4.120 -0.001 0.000 0.310 227 V C -1.022 175.096 176.094 0.039 0.000 1.181 227 V CA -1.356 60.981 62.300 0.062 0.000 1.047 227 V CB 1.919 33.797 31.823 0.091 0.000 1.068 227 V HN -0.105 nan 8.190 nan 0.000 0.441 228 L N 1.706 122.958 121.223 0.049 0.000 2.344 228 L HA 1.045 5.385 4.340 -0.001 0.000 0.272 228 L C 0.704 177.591 176.870 0.028 0.000 1.035 228 L CA 0.817 55.686 54.840 0.048 0.000 0.807 228 L CB 1.593 43.692 42.059 0.067 0.000 1.237 228 L HN 1.309 nan 8.230 nan 0.000 0.442 229 G N -0.394 108.429 108.800 0.037 0.000 2.451 229 G HA2 0.626 4.585 3.960 -0.001 0.000 0.292 229 G HA3 0.626 4.585 3.960 -0.001 0.000 0.292 229 G C -1.411 173.551 174.900 0.104 0.000 1.427 229 G CA 0.019 45.137 45.100 0.029 0.000 0.792 229 G HN 0.874 nan 8.290 nan 0.000 0.498 230 G N -1.764 107.134 108.800 0.163 0.000 2.606 230 G HA2 1.025 4.984 3.960 -0.001 0.000 0.300 230 G HA3 1.025 4.984 3.960 -0.001 0.000 0.300 230 G C -1.167 173.946 174.900 0.355 0.000 1.360 230 G CA 0.337 45.591 45.100 0.256 0.000 0.783 230 G HN 2.126 nan 8.290 nan 0.000 0.484 231 A N -0.887 122.148 122.820 0.358 0.000 2.604 231 A HA 0.758 5.077 4.320 -0.001 0.000 0.295 231 A C -1.527 176.231 177.584 0.290 0.000 1.067 231 A CA -0.536 51.716 52.037 0.358 0.000 0.683 231 A CB 1.147 20.369 19.000 0.371 0.000 1.281 231 A HN 0.875 nan 8.150 nan 0.000 0.407 232 I N 1.330 122.064 120.570 0.272 0.000 2.389 232 I HA 0.479 4.648 4.170 -0.001 0.000 0.288 232 I C -1.218 175.058 176.117 0.265 0.000 0.999 232 I CA -0.507 60.938 61.300 0.241 0.000 1.129 232 I CB 1.590 39.710 38.000 0.200 0.000 1.288 232 I HN 0.450 nan 8.210 nan 0.000 0.444 233 L N 5.976 127.370 121.223 0.284 0.000 2.346 233 L HA 0.973 5.312 4.340 -0.001 0.000 0.276 233 L C 0.408 177.537 176.870 0.431 0.000 1.006 233 L CA 0.007 55.041 54.840 0.323 0.000 0.817 233 L CB 1.810 44.085 42.059 0.359 0.000 1.272 233 L HN 0.788 nan 8.230 nan 0.000 0.421 234 G N 0.550 109.552 108.800 0.337 0.000 2.428 234 G HA2 0.262 4.222 3.960 -0.001 0.000 0.305 234 G HA3 0.262 4.222 3.960 -0.001 0.000 0.305 234 G C -1.778 173.237 174.900 0.191 0.000 1.260 234 G CA -0.727 44.577 45.100 0.339 0.000 0.853 234 G HN 0.336 nan 8.290 nan 0.000 0.480 235 D N 0.041 120.552 120.400 0.185 0.000 2.382 235 D HA 0.178 4.817 4.640 -0.001 0.000 0.240 235 D C 1.533 177.915 176.300 0.137 0.000 1.146 235 D CA -0.335 53.731 54.000 0.111 0.000 0.897 235 D CB 1.714 42.565 40.800 0.085 0.000 1.197 235 D HN 0.510 nan 8.370 nan 0.000 0.432 236 R N 1.409 121.951 120.500 0.070 0.000 2.096 236 R HA -0.246 4.093 4.340 -0.001 0.000 0.240 236 R C 1.588 177.933 176.300 0.075 0.000 1.139 236 R CA 1.984 58.120 56.100 0.059 0.000 0.952 236 R CB 0.043 30.357 30.300 0.023 0.000 0.854 236 R HN 0.500 nan 8.270 nan 0.000 0.436 237 E N -0.872 119.376 120.200 0.080 0.000 2.150 237 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 237 E C 1.786 178.453 176.600 0.112 0.000 0.985 237 E CA 1.336 57.781 56.400 0.075 0.000 0.814 237 E CB -0.871 28.864 29.700 0.059 0.000 0.752 237 E HN 0.548 nan 8.360 nan 0.000 0.466 238 Y N 1.220 121.531 120.300 0.018 0.000 2.184 238 Y HA 0.001 4.546 4.550 -0.007 0.000 0.290 238 Y C 1.843 177.761 175.900 0.030 0.000 1.129 238 Y CA 1.264 59.375 58.100 0.019 0.000 1.144 238 Y CB -0.004 38.472 38.460 0.028 0.000 0.995 238 Y HN -0.040 nan 8.280 nan 0.000 0.513 239 I N 0.457 121.025 120.570 -0.005 0.000 2.252 239 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 239 I C 1.377 177.496 176.117 0.004 0.000 1.102 239 I CA 1.501 62.774 61.300 -0.046 0.000 1.385 239 I CB -1.152 36.925 38.000 0.128 0.000 1.064 239 I HN 0.246 nan 8.210 nan 0.000 0.414 240 D N 0.490 120.910 120.400 0.034 0.000 2.347 240 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 240 D C 1.782 178.075 176.300 -0.012 0.000 0.985 240 D CA 0.697 54.719 54.000 0.037 0.000 0.879 240 D CB 0.156 40.975 40.800 0.033 0.000 0.919 240 D HN 0.345 nan 8.370 nan 0.000 0.526 241 G N 1.195 109.968 108.800 -0.045 0.000 2.766 241 G HA2 0.029 3.989 3.960 -0.001 0.000 0.206 241 G HA3 0.029 3.989 3.960 -0.001 0.000 0.206 241 G C -1.169 173.670 174.900 -0.101 0.000 2.072 241 G CA -0.080 44.990 45.100 -0.051 0.000 0.798 241 G HN 0.049 nan 8.290 nan 0.000 0.703 242 P HA -0.006 nan 4.420 nan 0.000 0.219 242 P C 2.048 179.198 177.300 -0.250 0.000 1.150 242 P CA 0.848 63.861 63.100 -0.146 0.000 0.814 242 P CB -0.041 31.605 31.700 -0.088 0.000 0.787 243 V N 0.926 120.598 119.914 -0.403 0.000 2.261 243 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 243 V C 3.044 178.874 176.094 -0.439 0.000 1.047 243 V CA 2.064 64.086 62.300 -0.463 0.000 1.015 243 V CB -1.454 30.018 31.823 -0.585 0.000 0.642 243 V HN 0.150 nan 8.190 nan 0.000 0.446 244 Q N 0.156 119.754 119.800 -0.336 0.000 2.112 244 Q HA -0.313 4.026 4.340 -0.001 0.000 0.206 244 Q C 2.389 178.228 176.000 -0.268 0.000 0.987 244 Q CA 2.339 57.974 55.803 -0.280 0.000 0.858 244 Q CB -0.163 28.551 28.738 -0.040 0.000 0.905 244 Q HN 0.626 nan 8.270 nan 0.000 0.420 245 K N 0.096 120.384 120.400 -0.186 0.000 2.032 245 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 245 K C 2.140 178.685 176.600 -0.092 0.000 1.048 245 K CA 1.369 57.599 56.287 -0.096 0.000 0.927 245 K CB -0.151 32.332 32.500 -0.028 0.000 0.712 245 K HN 0.268 nan 8.250 nan 0.000 0.441 246 L N 0.415 121.551 121.223 -0.144 0.000 2.083 246 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 246 L C 2.640 179.429 176.870 -0.135 0.000 1.083 246 L CA 0.740 55.511 54.840 -0.115 0.000 0.752 246 L CB -0.307 41.666 42.059 -0.142 0.000 0.899 246 L HN 0.314 nan 8.230 nan 0.000 0.433 247 M N -0.679 118.760 119.600 -0.270 0.000 2.099 247 M HA -0.194 4.285 4.480 -0.001 0.000 0.262 247 M C 2.367 178.606 176.300 -0.102 0.000 1.067 247 M CA 1.593 56.739 55.300 -0.256 0.000 1.124 247 M CB -1.175 31.019 32.600 -0.678 0.000 1.353 247 M HN 0.207 nan 8.290 nan 0.000 0.410 248 R N -0.602 119.767 120.500 -0.218 0.000 2.073 248 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 248 R C 2.010 178.156 176.300 -0.257 0.000 1.134 248 R CA 1.577 57.499 56.100 -0.297 0.000 0.952 248 R CB -0.080 29.714 30.300 -0.843 0.000 0.850 248 R HN 0.443 nan 8.270 nan 0.000 0.433 249 H N -1.452 117.621 119.070 0.004 0.000 2.553 249 H HA 0.067 4.621 4.556 -0.003 0.000 0.276 249 H C 1.894 177.240 175.328 0.029 0.000 0.979 249 H CA 1.545 57.601 56.048 0.014 0.000 1.268 249 H CB 0.416 30.162 29.762 -0.027 0.000 1.450 249 H HN 0.413 nan 8.280 nan 0.000 0.527 250 T N -2.689 111.932 114.554 0.112 0.000 3.037 250 T HA 0.185 4.534 4.350 -0.001 0.000 0.251 250 T C 1.652 176.413 174.700 0.102 0.000 1.079 250 T CA 0.591 62.748 62.100 0.097 0.000 1.067 250 T CB -0.081 68.842 68.868 0.092 0.000 0.948 250 T HN 0.415 nan 8.240 nan 0.000 0.496 251 G N 3.642 112.502 108.800 0.101 0.000 2.323 251 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.292 251 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.292 251 G C -1.682 173.290 174.900 0.120 0.000 1.040 251 G CA -0.117 45.059 45.100 0.127 0.000 0.942 251 G HN 0.649 nan 8.290 nan 0.000 0.506 252 P HA 0.537 nan 4.420 nan 0.000 0.225 252 P C 0.368 177.748 177.300 0.134 0.000 1.813 252 P CA 0.440 63.611 63.100 0.117 0.000 1.013 252 P CB 0.307 32.081 31.700 0.125 0.000 1.961 253 A N 3.140 126.042 122.820 0.137 0.000 2.354 253 A HA 0.476 4.795 4.320 -0.001 0.000 0.269 253 A C 0.360 178.023 177.584 0.131 0.000 1.109 253 A CA -0.733 51.397 52.037 0.156 0.000 0.800 253 A CB 0.222 19.308 19.000 0.144 0.000 1.045 253 A HN 0.464 nan 8.150 nan 0.000 0.489 254 M N 3.001 122.688 119.600 0.144 0.000 2.219 254 M HA 0.213 4.693 4.480 -0.001 0.000 0.353 254 M C 0.571 176.916 176.300 0.076 0.000 1.304 254 M CA 0.112 55.471 55.300 0.098 0.000 1.115 254 M CB 0.529 33.182 32.600 0.089 0.000 1.664 254 M HN 0.796 nan 8.290 nan 0.000 0.459 255 S N 3.689 119.430 115.700 0.068 0.000 2.549 255 S HA 0.351 4.820 4.470 -0.001 0.000 0.279 255 S C 1.100 175.750 174.600 0.083 0.000 1.321 255 S CA 0.080 58.326 58.200 0.077 0.000 1.054 255 S CB 1.127 64.391 63.200 0.106 0.000 0.899 255 S HN 0.853 nan 8.310 nan 0.000 0.497 256 A N 4.897 127.765 122.820 0.079 0.000 2.024 256 A HA -0.016 4.303 4.320 -0.001 0.000 0.220 256 A C 1.718 179.376 177.584 0.123 0.000 1.164 256 A CA 1.531 53.619 52.037 0.085 0.000 0.643 256 A CB -0.885 18.152 19.000 0.063 0.000 0.806 256 A HN 0.993 nan 8.150 nan 0.000 0.451 257 F N 1.442 121.406 119.950 0.023 0.000 2.113 257 F HA -0.181 4.344 4.527 -0.002 0.000 0.297 257 F C 1.895 177.776 175.800 0.135 0.000 1.103 257 F CA 2.100 60.135 58.000 0.058 0.000 1.248 257 F CB -0.309 38.697 39.000 0.011 0.000 0.999 257 F HN 0.236 nan 8.300 nan 0.000 0.475 258 N N 0.847 119.651 118.700 0.174 0.000 2.149 258 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 258 N C 1.940 177.366 175.510 -0.141 0.000 1.019 258 N CA 1.518 54.580 53.050 0.021 0.000 0.857 258 N CB -0.824 37.692 38.487 0.049 0.000 0.997 258 N HN 0.433 nan 8.380 nan 0.000 0.426 259 A N -0.280 122.476 122.820 -0.106 0.000 1.902 259 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 259 A C 2.134 179.679 177.584 -0.064 0.000 1.181 259 A CA 1.347 53.285 52.037 -0.165 0.000 0.623 259 A CB -1.149 17.846 19.000 -0.008 0.000 0.818 259 A HN 0.578 nan 8.150 nan 0.000 0.443 260 W N 0.720 121.895 121.300 -0.210 0.000 2.355 260 W HA -0.171 4.487 4.660 -0.002 0.000 0.309 260 W C 1.937 178.306 176.519 -0.249 0.000 1.206 260 W CA 2.242 59.459 57.345 -0.213 0.000 1.284 260 W CB -0.488 28.808 29.460 -0.273 0.000 1.145 260 W HN 0.093 nan 8.180 nan 0.000 0.502 261 V N 1.581 121.286 119.914 -0.349 0.000 2.282 261 V HA -0.364 3.755 4.120 -0.001 0.000 0.249 261 V C 2.365 178.233 176.094 -0.377 0.000 1.057 261 V CA 2.265 64.267 62.300 -0.496 0.000 1.032 261 V CB -1.157 30.484 31.823 -0.304 0.000 0.645 261 V HN 0.286 nan 8.190 nan 0.000 0.447 262 L N -0.288 120.761 121.223 -0.290 0.000 2.072 262 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 262 L C 2.464 179.313 176.870 -0.036 0.000 1.079 262 L CA 1.389 56.102 54.840 -0.211 0.000 0.752 262 L CB -0.721 41.065 42.059 -0.456 0.000 0.906 262 L HN 0.436 nan 8.230 nan 0.000 0.436 263 L N -2.057 119.169 121.223 0.006 0.000 2.141 263 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 263 L C 2.303 179.127 176.870 -0.077 0.000 1.094 263 L CA 1.617 56.513 54.840 0.092 0.000 0.763 263 L CB -0.781 41.354 42.059 0.126 0.000 0.908 263 L HN -0.042 nan 8.230 nan 0.000 0.437 264 K N 0.993 121.243 120.400 -0.250 0.000 2.167 264 K HA 0.161 4.480 4.320 -0.001 0.000 0.203 264 K C 2.192 178.670 176.600 -0.204 0.000 1.052 264 K CA 1.114 57.224 56.287 -0.294 0.000 0.956 264 K CB -0.877 31.291 32.500 -0.554 0.000 0.735 264 K HN 0.519 nan 8.250 nan 0.000 0.451 265 G N 1.415 110.105 108.800 -0.184 0.000 2.432 265 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 265 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 265 G C 1.571 176.435 174.900 -0.061 0.000 1.135 265 G CA 0.310 45.342 45.100 -0.113 0.000 0.767 265 G HN 0.170 nan 8.290 nan 0.000 0.550 266 L N 0.102 121.304 121.223 -0.035 0.000 2.275 266 L HA -0.013 4.326 4.340 -0.001 0.000 0.215 266 L C 2.745 179.591 176.870 -0.041 0.000 1.119 266 L CA 0.723 55.550 54.840 -0.023 0.000 0.790 266 L CB -0.260 41.799 42.059 -0.001 0.000 0.919 266 L HN 0.327 nan 8.230 nan 0.000 0.443 267 E N -0.399 119.769 120.200 -0.053 0.000 2.153 267 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 267 E C 1.755 178.328 176.600 -0.044 0.000 0.988 267 E CA 1.769 58.139 56.400 -0.050 0.000 0.811 267 E CB -0.019 29.644 29.700 -0.061 0.000 0.746 267 E HN 0.535 nan 8.360 nan 0.000 0.466 268 T N -1.297 113.228 114.554 -0.048 0.000 3.069 268 T HA 0.114 4.463 4.350 -0.001 0.000 0.252 268 T C 1.591 176.275 174.700 -0.027 0.000 1.053 268 T CA -0.303 61.774 62.100 -0.039 0.000 0.964 268 T CB 0.149 68.988 68.868 -0.048 0.000 1.005 268 T HN -0.050 nan 8.240 nan 0.000 0.532 269 L N 2.159 123.366 121.223 -0.026 0.000 2.012 269 L HA 0.124 4.463 4.340 -0.001 0.000 0.210 269 L C 2.757 179.619 176.870 -0.012 0.000 1.073 269 L CA 2.077 56.907 54.840 -0.017 0.000 0.748 269 L CB -1.196 40.845 42.059 -0.030 0.000 0.891 269 L HN 0.355 nan 8.230 nan 0.000 0.431 270 A N 0.246 123.056 122.820 -0.018 0.000 1.873 270 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 270 A C 2.262 179.848 177.584 0.003 0.000 1.193 270 A CA 2.535 54.566 52.037 -0.012 0.000 0.629 270 A CB -1.207 17.785 19.000 -0.013 0.000 0.826 270 A HN 0.697 nan 8.150 nan 0.000 0.447 271 I N -3.075 117.498 120.570 0.005 0.000 2.315 271 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 271 I C 2.371 178.512 176.117 0.040 0.000 1.117 271 I CA 1.569 62.882 61.300 0.021 0.000 1.404 271 I CB -0.448 37.558 38.000 0.010 0.000 1.071 271 I HN 0.150 nan 8.210 nan 0.000 0.419 272 R N 1.325 121.838 120.500 0.022 0.000 2.073 272 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 272 R C 2.476 178.822 176.300 0.077 0.000 1.134 272 R CA 1.797 57.918 56.100 0.036 0.000 0.952 272 R CB -0.636 29.673 30.300 0.016 0.000 0.850 272 R HN 0.307 nan 8.270 nan 0.000 0.433 273 V N 1.276 121.223 119.914 0.055 0.000 2.295 273 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 273 V C 2.555 178.675 176.094 0.043 0.000 1.049 273 V CA 1.948 64.273 62.300 0.042 0.000 1.024 273 V CB -0.667 31.143 31.823 -0.021 0.000 0.648 273 V HN 0.417 nan 8.190 nan 0.000 0.447 274 Q N -0.514 119.309 119.800 0.038 0.000 2.096 274 Q HA -0.331 4.008 4.340 -0.001 0.000 0.208 274 Q C 2.421 178.457 176.000 0.061 0.000 0.993 274 Q CA 2.469 58.295 55.803 0.038 0.000 0.862 274 Q CB -0.351 28.410 28.738 0.037 0.000 0.915 274 Q HN 0.790 nan 8.270 nan 0.000 0.416 275 H N -0.645 118.429 119.070 0.006 0.000 2.326 275 H HA -0.012 4.543 4.556 -0.002 0.000 0.301 275 H C 2.096 177.431 175.328 0.012 0.000 1.081 275 H CA 1.804 57.856 56.048 0.007 0.000 1.334 275 H CB 0.098 29.861 29.762 0.002 0.000 1.385 275 H HN 0.268 nan 8.280 nan 0.000 0.504 276 S N 0.473 116.291 115.700 0.197 0.000 2.383 276 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 276 S C 1.970 176.610 174.600 0.068 0.000 1.026 276 S CA 1.199 59.483 58.200 0.139 0.000 0.981 276 S CB -0.255 63.029 63.200 0.141 0.000 0.818 276 S HN 0.539 nan 8.310 nan 0.000 0.472 277 N N 1.817 120.552 118.700 0.058 0.000 2.084 277 N HA -0.079 4.660 4.740 -0.001 0.000 0.190 277 N C 1.647 177.186 175.510 0.048 0.000 1.030 277 N CA 1.481 54.569 53.050 0.064 0.000 0.849 277 N CB -0.402 38.098 38.487 0.022 0.000 1.012 277 N HN 0.320 nan 8.380 nan 0.000 0.423 278 A N -0.577 122.236 122.820 -0.012 0.000 1.933 278 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 278 A C 2.349 179.888 177.584 -0.075 0.000 1.175 278 A CA 1.871 53.883 52.037 -0.041 0.000 0.628 278 A CB -1.205 17.741 19.000 -0.090 0.000 0.814 278 A HN 0.418 nan 8.150 nan 0.000 0.444 279 S N -0.425 115.203 115.700 -0.120 0.000 2.368 279 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 279 S C 2.186 176.736 174.600 -0.084 0.000 1.029 279 S CA 1.518 59.651 58.200 -0.111 0.000 0.988 279 S CB -0.462 62.683 63.200 -0.091 0.000 0.838 279 S HN 0.802 nan 8.310 nan 0.000 0.462 280 A N 0.717 123.495 122.820 -0.069 0.000 1.933 280 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 280 A C 2.089 179.451 177.584 -0.370 0.000 1.175 280 A CA 1.996 53.936 52.037 -0.161 0.000 0.628 280 A CB -0.987 17.974 19.000 -0.064 0.000 0.814 280 A HN 0.635 nan 8.150 nan 0.000 0.444 281 Q N 0.003 119.679 119.800 -0.207 0.000 2.061 281 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 281 Q C 2.188 178.136 176.000 -0.087 0.000 0.984 281 Q CA 2.074 57.807 55.803 -0.117 0.000 0.846 281 Q CB -0.248 28.566 28.738 0.126 0.000 0.902 281 Q HN 0.659 nan 8.270 nan 0.000 0.421 282 R N -0.459 120.005 120.500 -0.059 0.000 2.081 282 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 282 R C 2.347 178.637 176.300 -0.017 0.000 1.131 282 R CA 1.544 57.627 56.100 -0.027 0.000 0.960 282 R CB -0.341 29.934 30.300 -0.040 0.000 0.856 282 R HN 0.361 nan 8.270 nan 0.000 0.436 283 I N 0.438 120.968 120.570 -0.067 0.000 2.315 283 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 283 I C 2.567 178.671 176.117 -0.022 0.000 1.117 283 I CA 1.076 62.356 61.300 -0.035 0.000 1.404 283 I CB -0.314 37.642 38.000 -0.073 0.000 1.071 283 I HN 0.178 nan 8.210 nan 0.000 0.419 284 A N 0.544 123.283 122.820 -0.136 0.000 1.902 284 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 284 A C 2.193 179.775 177.584 -0.004 0.000 1.181 284 A CA 1.746 53.718 52.037 -0.108 0.000 0.623 284 A CB -0.570 18.262 19.000 -0.280 0.000 0.818 284 A HN 0.441 nan 8.150 nan 0.000 0.443 285 E N -1.464 118.747 120.200 0.019 0.000 2.106 285 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 285 E C 1.726 178.362 176.600 0.060 0.000 0.984 285 E CA 1.232 57.662 56.400 0.050 0.000 0.806 285 E CB -0.259 29.478 29.700 0.061 0.000 0.750 285 E HN 0.726 nan 8.360 nan 0.000 0.458 286 F N 1.298 121.219 119.950 -0.049 0.000 2.113 286 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 286 F C 1.842 177.612 175.800 -0.050 0.000 1.103 286 F CA 1.198 59.173 58.000 -0.042 0.000 1.248 286 F CB -0.111 38.855 39.000 -0.056 0.000 0.999 286 F HN -0.098 nan 8.300 nan 0.000 0.475 287 L N 0.400 121.529 121.223 -0.157 0.000 2.046 287 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 287 L C 2.289 179.031 176.870 -0.213 0.000 1.077 287 L CA 1.735 56.380 54.840 -0.324 0.000 0.747 287 L CB -0.959 40.881 42.059 -0.365 0.000 0.896 287 L HN 0.229 nan 8.230 nan 0.000 0.432 288 N N 0.350 118.993 118.700 -0.096 0.000 2.205 288 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 288 N C 1.588 177.062 175.510 -0.059 0.000 1.015 288 N CA 1.516 54.549 53.050 -0.029 0.000 0.862 288 N CB -0.174 38.326 38.487 0.021 0.000 0.986 288 N HN 0.269 nan 8.380 nan 0.000 0.429 289 G N -1.716 107.013 108.800 -0.118 0.000 3.042 289 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.212 289 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.212 289 G C 0.078 174.865 174.900 -0.189 0.000 1.166 289 G CA -0.239 44.783 45.100 -0.130 0.000 0.767 289 G HN 0.377 nan 8.290 nan 0.000 0.546 290 H N 1.029 119.896 119.070 -0.339 0.000 2.548 290 H HA 0.211 4.766 4.556 -0.001 0.000 0.331 290 H C -1.564 173.648 175.328 -0.193 0.000 1.093 290 H CA -1.477 54.359 56.048 -0.353 0.000 1.367 290 H CB 2.478 31.933 29.762 -0.513 0.000 1.455 290 H HN -0.065 nan 8.280 nan 0.000 0.519 291 P HA -0.036 nan 4.420 nan 0.000 0.223 291 P C 1.059 178.365 177.300 0.011 0.000 1.151 291 P CA 0.755 63.772 63.100 -0.139 0.000 0.787 291 P CB 0.426 32.009 31.700 -0.196 0.000 0.788 292 S N -1.090 114.730 115.700 0.199 0.000 2.561 292 S HA 0.057 4.526 4.470 -0.001 0.000 0.225 292 S C 0.781 175.444 174.600 0.104 0.000 0.977 292 S CA 0.231 58.535 58.200 0.172 0.000 0.926 292 S CB -0.259 63.074 63.200 0.222 0.000 0.769 292 S HN -0.061 nan 8.310 nan 0.000 0.533 293 V N 2.150 122.114 119.914 0.082 0.000 2.370 293 V HA 0.344 4.463 4.120 -0.001 0.000 0.283 293 V C 1.124 177.229 176.094 0.017 0.000 1.023 293 V CA -0.657 61.663 62.300 0.034 0.000 0.857 293 V CB 1.568 33.366 31.823 -0.041 0.000 0.985 293 V HN 0.194 nan 8.190 nan 0.000 0.443 294 R N 4.653 125.138 120.500 -0.025 0.000 2.057 294 R HA 0.044 4.384 4.340 -0.001 0.000 0.229 294 R C 0.173 176.552 176.300 0.132 0.000 1.136 294 R CA 1.298 57.403 56.100 0.009 0.000 0.952 294 R CB 0.350 30.628 30.300 -0.037 0.000 0.848 294 R HN 0.799 nan 8.270 nan 0.000 0.430 295 W N -1.267 120.087 121.300 0.091 0.000 3.137 295 W HA 0.538 5.197 4.660 -0.001 0.000 0.324 295 W C -1.929 174.670 176.519 0.134 0.000 1.253 295 W CA -1.081 56.312 57.345 0.079 0.000 1.183 295 W CB 0.871 30.359 29.460 0.047 0.000 1.424 295 W HN -0.349 nan 8.180 nan 0.000 0.566 296 V N 2.815 123.071 119.914 0.569 0.000 2.769 296 V HA 0.603 4.722 4.120 -0.001 0.000 0.312 296 V C -0.264 176.169 176.094 0.565 0.000 1.061 296 V CA -0.989 61.624 62.300 0.522 0.000 0.931 296 V CB 1.902 33.898 31.823 0.289 0.000 1.010 296 V HN 0.461 nan 8.190 nan 0.000 0.433 297 R N 2.890 123.737 120.500 0.579 0.000 2.409 297 R HA 0.549 4.888 4.340 -0.001 0.000 0.313 297 R C -1.834 174.785 176.300 0.531 0.000 0.953 297 R CA -0.567 55.789 56.100 0.428 0.000 0.849 297 R CB 1.677 32.160 30.300 0.304 0.000 1.171 297 R HN 0.778 nan 8.270 nan 0.000 0.458 298 Y N 3.798 124.333 120.300 0.392 0.000 2.390 298 Y HA 0.291 4.841 4.550 -0.001 0.000 0.324 298 Y C -2.175 173.958 175.900 0.388 0.000 1.151 298 Y CA -1.970 56.350 58.100 0.367 0.000 1.053 298 Y CB 2.386 41.021 38.460 0.291 0.000 1.277 298 Y HN 0.335 nan 8.280 nan 0.000 0.432 299 P HA -0.075 nan 4.420 nan 0.000 0.222 299 P C 0.420 177.774 177.300 0.089 0.000 1.147 299 P CA 1.687 64.665 63.100 -0.203 0.000 0.790 299 P CB 0.072 31.635 31.700 -0.230 0.000 0.780 300 Y N -1.856 118.344 120.300 -0.166 0.000 2.524 300 Y HA 0.202 4.751 4.550 -0.002 0.000 0.266 300 Y C 0.594 176.718 175.900 0.374 0.000 1.180 300 Y CA -0.992 57.220 58.100 0.186 0.000 1.244 300 Y CB 0.358 38.886 38.460 0.114 0.000 1.125 300 Y HN -0.141 nan 8.280 nan 0.000 0.524 301 L N 1.703 123.185 121.223 0.431 0.000 2.281 301 L HA 0.269 4.609 4.340 -0.001 0.000 0.285 301 L C -1.792 175.013 176.870 -0.108 0.000 1.074 301 L CA -2.184 52.793 54.840 0.229 0.000 0.817 301 L CB 1.043 43.291 42.059 0.315 0.000 1.168 301 L HN -0.107 nan 8.230 nan 0.000 0.434 302 P HA -0.144 nan 4.420 nan 0.000 0.221 302 P C 1.236 178.254 177.300 -0.469 0.000 1.145 302 P CA 1.349 63.830 63.100 -1.031 0.000 0.795 302 P CB 0.175 31.485 31.700 -0.651 0.000 0.775 303 S N -2.716 112.882 115.700 -0.170 0.000 2.555 303 S HA -0.113 4.356 4.470 -0.001 0.000 0.230 303 S C 1.049 175.666 174.600 0.029 0.000 0.978 303 S CA -0.016 58.156 58.200 -0.047 0.000 0.934 303 S CB -1.251 61.947 63.200 -0.004 0.000 0.766 303 S HN 0.220 nan 8.310 nan 0.000 0.533 304 H N 3.932 123.006 119.070 0.007 0.000 2.964 304 H HA 0.124 4.679 4.556 -0.002 0.000 0.328 304 H C -1.673 173.685 175.328 0.051 0.000 1.030 304 H CA -1.060 55.026 56.048 0.062 0.000 1.445 304 H CB 1.154 30.997 29.762 0.136 0.000 1.449 304 H HN 0.086 nan 8.280 nan 0.000 0.581 305 P HA -0.107 nan 4.420 nan 0.000 0.221 305 P C 0.197 177.608 177.300 0.185 0.000 1.145 305 P CA 1.293 64.416 63.100 0.039 0.000 0.795 305 P CB 0.311 31.953 31.700 -0.097 0.000 0.775 306 Q N -2.269 117.802 119.800 0.452 0.000 2.182 306 Q HA 0.105 4.444 4.340 -0.001 0.000 0.270 306 Q C 0.851 176.923 176.000 0.120 0.000 0.861 306 Q CA -0.486 55.455 55.803 0.231 0.000 1.098 306 Q CB -0.088 28.748 28.738 0.163 0.000 1.188 306 Q HN 0.122 nan 8.270 nan 0.000 0.464 307 Y N 1.631 121.962 120.300 0.053 0.000 2.165 307 Y HA -0.301 4.248 4.550 -0.001 0.000 0.286 307 Y C 1.391 177.234 175.900 -0.095 0.000 1.155 307 Y CA 2.025 60.092 58.100 -0.056 0.000 1.164 307 Y CB 0.299 38.751 38.460 -0.014 0.000 0.978 307 Y HN 0.215 nan 8.280 nan 0.000 0.513 308 D N -0.094 120.248 120.400 -0.097 0.000 2.144 308 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 308 D C 2.178 178.360 176.300 -0.197 0.000 0.984 308 D CA 1.370 55.256 54.000 -0.191 0.000 0.834 308 D CB -0.539 40.226 40.800 -0.058 0.000 0.955 308 D HN 0.417 nan 8.370 nan 0.000 0.465 309 L N 0.885 122.029 121.223 -0.132 0.000 2.056 309 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 309 L C 2.099 178.883 176.870 -0.145 0.000 1.078 309 L CA 1.657 56.426 54.840 -0.118 0.000 0.749 309 L CB -0.801 41.208 42.059 -0.082 0.000 0.901 309 L HN -0.036 nan 8.230 nan 0.000 0.433 310 A N -0.467 122.239 122.820 -0.190 0.000 1.908 310 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 310 A C 2.231 179.742 177.584 -0.123 0.000 1.181 310 A CA 1.838 53.780 52.037 -0.159 0.000 0.627 310 A CB -0.536 18.347 19.000 -0.195 0.000 0.818 310 A HN 0.424 nan 8.150 nan 0.000 0.445 311 K N -0.453 119.741 120.400 -0.344 0.000 2.211 311 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 311 K C 2.083 178.598 176.600 -0.142 0.000 1.050 311 K CA 0.830 56.921 56.287 -0.327 0.000 0.945 311 K CB -0.273 31.882 32.500 -0.575 0.000 0.732 311 K HN 0.476 nan 8.250 nan 0.000 0.451 312 R N 0.896 121.316 120.500 -0.133 0.000 2.073 312 R HA -0.111 4.228 4.340 -0.001 0.000 0.229 312 R C 2.182 178.452 176.300 -0.049 0.000 1.120 312 R CA 1.518 57.568 56.100 -0.083 0.000 0.967 312 R CB 0.111 30.360 30.300 -0.085 0.000 0.862 312 R HN 0.420 nan 8.270 nan 0.000 0.436 313 Q N -1.100 118.674 119.800 -0.043 0.000 2.214 313 Q HA 0.212 4.551 4.340 -0.001 0.000 0.229 313 Q C 0.132 176.127 176.000 -0.008 0.000 0.835 313 Q CA 0.019 55.805 55.803 -0.028 0.000 0.953 313 Q CB 0.754 29.468 28.738 -0.040 0.000 1.131 313 Q HN 0.085 nan 8.270 nan 0.000 0.501 314 M N 1.076 120.686 119.600 0.017 0.000 2.535 314 M HA 0.339 4.819 4.480 -0.001 0.000 0.314 314 M C 0.110 176.439 176.300 0.048 0.000 1.153 314 M CA -0.656 54.654 55.300 0.017 0.000 0.924 314 M CB 2.272 34.874 32.600 0.003 0.000 1.710 314 M HN 0.127 nan 8.290 nan 0.000 0.451 315 S N -0.614 115.057 115.700 -0.048 0.000 2.540 315 S HA 0.488 4.957 4.470 -0.001 0.000 0.218 315 S C 0.390 174.807 174.600 -0.304 0.000 0.977 315 S CA 0.049 58.218 58.200 -0.053 0.000 0.918 315 S CB 0.114 63.297 63.200 -0.028 0.000 0.806 315 S HN 0.970 nan 8.310 nan 0.000 0.496 316 G N -0.824 107.589 108.800 -0.645 0.000 2.601 316 G HA2 0.502 4.461 3.960 -0.001 0.000 0.291 316 G HA3 0.502 4.461 3.960 -0.001 0.000 0.291 316 G C 0.390 174.746 174.900 -0.906 0.000 1.456 316 G CA -0.171 44.314 45.100 -1.025 0.000 0.804 316 G HN 0.204 nan 8.290 nan 0.000 0.499 317 G N -1.116 107.227 108.800 -0.761 0.000 2.448 317 G HA2 0.493 4.452 3.960 -0.001 0.000 0.218 317 G HA3 0.493 4.452 3.960 -0.001 0.000 0.218 317 G C 1.155 175.888 174.900 -0.277 0.000 1.135 317 G CA 1.514 46.253 45.100 -0.601 0.000 0.784 317 G HN 2.250 nan 8.290 nan 0.000 0.543 318 G N -1.285 107.488 108.800 -0.046 0.000 2.396 318 G HA2 0.187 4.146 3.960 -0.001 0.000 0.254 318 G HA3 0.187 4.146 3.960 -0.001 0.000 0.254 318 G C 0.494 175.496 174.900 0.169 0.000 1.248 318 G CA 0.571 45.690 45.100 0.032 0.000 1.033 318 G HN 1.009 nan 8.290 nan 0.000 0.502 319 T N -2.649 111.939 114.554 0.056 0.000 3.145 319 T HA 0.572 4.921 4.350 -0.001 0.000 0.281 319 T C 0.168 174.916 174.700 0.080 0.000 1.003 319 T CA 0.790 62.954 62.100 0.107 0.000 0.901 319 T CB 0.385 69.346 68.868 0.156 0.000 1.112 319 T HN 1.333 nan 8.240 nan 0.000 0.535 320 V N 1.638 121.602 119.914 0.082 0.000 2.540 320 V HA 0.678 4.797 4.120 -0.001 0.000 0.302 320 V C -0.573 175.725 176.094 0.340 0.000 1.035 320 V CA -0.927 61.452 62.300 0.131 0.000 0.873 320 V CB 1.973 33.802 31.823 0.010 0.000 0.992 320 V HN 0.249 nan 8.190 nan 0.000 0.428 321 V N 3.130 123.210 119.914 0.276 0.000 2.487 321 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 321 V C 0.058 176.368 176.094 0.360 0.000 1.028 321 V CA -0.319 62.172 62.300 0.318 0.000 0.860 321 V CB 2.026 33.940 31.823 0.151 0.000 0.991 321 V HN 0.937 nan 8.190 nan 0.000 0.427 322 T N 6.143 120.944 114.554 0.412 0.000 2.823 322 T HA 0.812 5.161 4.350 -0.001 0.000 0.279 322 T C -0.633 174.323 174.700 0.426 0.000 0.998 322 T CA -0.213 62.105 62.100 0.363 0.000 0.994 322 T CB 1.000 70.084 68.868 0.359 0.000 0.960 322 T HN 0.620 nan 8.240 nan 0.000 0.448 323 F N -0.043 119.895 119.950 -0.020 0.000 2.685 323 F HA 0.902 5.428 4.527 -0.001 0.000 0.315 323 F C -1.220 174.165 175.800 -0.692 0.000 1.126 323 F CA -1.697 56.115 58.000 -0.314 0.000 0.950 323 F CB 1.014 39.918 39.000 -0.160 0.000 1.360 323 F HN 0.643 nan 8.300 nan 0.000 0.469 324 A N 2.387 124.608 122.820 -0.998 0.000 2.371 324 A HA 0.741 5.061 4.320 -0.001 0.000 0.311 324 A C -1.188 176.161 177.584 -0.390 0.000 1.068 324 A CA -0.872 50.609 52.037 -0.927 0.000 0.744 324 A CB 1.158 19.287 19.000 -1.453 0.000 1.239 324 A HN 0.877 nan 8.150 nan 0.000 0.435 325 L N 1.260 122.348 121.223 -0.225 0.000 2.426 325 L HA 0.191 4.531 4.340 -0.001 0.000 0.271 325 L C 0.009 176.839 176.870 -0.065 0.000 1.169 325 L CA -0.315 54.490 54.840 -0.057 0.000 0.836 325 L CB 0.637 42.682 42.059 -0.023 0.000 1.112 325 L HN 0.718 nan 8.230 nan 0.000 0.465 326 D N 2.764 123.155 120.400 -0.015 0.000 2.441 326 D HA 0.389 5.028 4.640 -0.001 0.000 0.221 326 D C -0.879 175.423 176.300 0.004 0.000 1.156 326 D CA -0.187 53.811 54.000 -0.003 0.000 0.896 326 D CB 0.337 41.145 40.800 0.013 0.000 1.028 326 D HN 0.606 nan 8.370 nan 0.000 0.509 327 C N 1.976 121.275 119.300 -0.001 0.000 3.303 327 C HA 0.676 5.135 4.460 -0.001 0.000 0.340 327 C C -2.700 172.290 174.990 0.000 0.000 1.274 327 C CA -1.635 57.383 59.018 0.001 0.000 1.234 327 C CB 0.318 28.057 27.740 -0.002 0.000 1.532 327 C HN 0.338 nan 8.230 nan 0.000 0.483 328 P HA 0.224 nan 4.420 nan 0.000 0.266 328 P C 0.599 177.896 177.300 -0.005 0.000 1.195 328 P CA 0.432 63.531 63.100 -0.001 0.000 0.768 328 P CB 0.636 32.334 31.700 -0.003 0.000 0.838 329 E N 2.068 122.268 120.200 -0.001 0.000 2.204 329 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 329 E C 0.936 177.526 176.600 -0.015 0.000 0.989 329 E CA 1.529 57.926 56.400 -0.004 0.000 0.824 329 E CB -0.422 29.281 29.700 0.005 0.000 0.756 329 E HN 0.505 nan 8.360 nan 0.000 0.477 330 D N -0.898 119.492 120.400 -0.016 0.000 2.371 330 D HA -0.106 4.534 4.640 -0.001 0.000 0.221 330 D C 1.417 177.696 176.300 -0.036 0.000 0.986 330 D CA 0.419 54.404 54.000 -0.025 0.000 0.899 330 D CB 0.212 41.001 40.800 -0.019 0.000 0.902 330 D HN 0.180 nan 8.370 nan 0.000 0.530 331 V N -0.963 118.930 119.914 -0.036 0.000 3.398 331 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 331 V C 1.812 177.872 176.094 -0.057 0.000 1.496 331 V CA 0.550 62.822 62.300 -0.047 0.000 1.044 331 V CB 0.302 32.106 31.823 -0.032 0.000 0.880 331 V HN 0.226 nan 8.190 nan 0.000 0.443 332 A N 0.300 123.091 122.820 -0.049 0.000 1.933 332 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 332 A C 2.122 179.662 177.584 -0.074 0.000 1.175 332 A CA 2.248 54.259 52.037 -0.043 0.000 0.628 332 A CB -0.395 18.592 19.000 -0.023 0.000 0.814 332 A HN 0.545 nan 8.150 nan 0.000 0.444 333 K N -0.470 119.854 120.400 -0.127 0.000 2.032 333 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 333 K C 2.233 178.594 176.600 -0.398 0.000 1.048 333 K CA 1.809 57.921 56.287 -0.293 0.000 0.927 333 K CB -0.236 32.049 32.500 -0.359 0.000 0.712 333 K HN 0.621 nan 8.250 nan 0.000 0.441 334 Q N -0.234 119.408 119.800 -0.263 0.000 2.124 334 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 334 Q C 2.193 178.155 176.000 -0.063 0.000 0.977 334 Q CA 1.607 57.306 55.803 -0.173 0.000 0.850 334 Q CB -0.045 28.631 28.738 -0.104 0.000 0.901 334 Q HN 0.169 nan 8.270 nan 0.000 0.429 335 R N 0.548 121.017 120.500 -0.052 0.000 2.073 335 R HA -0.053 4.287 4.340 -0.001 0.000 0.229 335 R C 1.994 178.306 176.300 0.020 0.000 1.120 335 R CA 1.460 57.556 56.100 -0.006 0.000 0.967 335 R CB -0.567 29.728 30.300 -0.009 0.000 0.862 335 R HN 0.215 nan 8.270 nan 0.000 0.436 336 A N -0.010 122.811 122.820 0.003 0.000 1.883 336 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 336 A C 2.002 179.662 177.584 0.127 0.000 1.186 336 A CA 1.490 53.551 52.037 0.040 0.000 0.624 336 A CB -0.845 18.170 19.000 0.024 0.000 0.822 336 A HN 0.373 nan 8.150 nan 0.000 0.444 337 F N 0.090 119.929 119.950 -0.185 0.000 2.161 337 F HA -0.121 4.405 4.527 -0.002 0.000 0.300 337 F C 2.331 178.087 175.800 -0.074 0.000 1.089 337 F CA 1.224 59.136 58.000 -0.147 0.000 1.282 337 F CB -0.798 38.117 39.000 -0.143 0.000 1.010 337 F HN 0.463 nan 8.300 nan 0.000 0.485 338 E N 0.150 120.434 120.200 0.139 0.000 2.077 338 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 338 E C 2.257 178.888 176.600 0.051 0.000 0.989 338 E CA 1.411 57.855 56.400 0.074 0.000 0.800 338 E CB -0.022 29.710 29.700 0.054 0.000 0.746 338 E HN 0.191 nan 8.360 nan 0.000 0.452 339 V N 0.814 120.763 119.914 0.057 0.000 2.307 339 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 339 V C 2.359 178.479 176.094 0.042 0.000 1.045 339 V CA 1.177 63.512 62.300 0.058 0.000 1.024 339 V CB -0.398 31.477 31.823 0.085 0.000 0.651 339 V HN 0.257 nan 8.190 nan 0.000 0.449 340 L N 0.162 121.399 121.223 0.022 0.000 2.046 340 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 340 L C 2.049 178.902 176.870 -0.028 0.000 1.077 340 L CA 1.885 56.717 54.840 -0.013 0.000 0.747 340 L CB -0.876 41.140 42.059 -0.072 0.000 0.896 340 L HN 0.325 nan 8.230 nan 0.000 0.432 341 D N -0.825 119.556 120.400 -0.031 0.000 2.348 341 D HA -0.103 4.536 4.640 -0.001 0.000 0.216 341 D C 1.972 178.267 176.300 -0.007 0.000 0.970 341 D CA 0.719 54.702 54.000 -0.029 0.000 0.889 341 D CB 0.082 40.868 40.800 -0.024 0.000 0.912 341 D HN 0.328 nan 8.370 nan 0.000 0.524 342 K N -0.423 119.981 120.400 0.006 0.000 2.356 342 K HA 0.118 4.438 4.320 -0.001 0.000 0.195 342 K C 0.636 177.242 176.600 0.010 0.000 1.037 342 K CA -0.125 56.169 56.287 0.012 0.000 1.014 342 K CB 0.380 32.894 32.500 0.022 0.000 0.815 342 K HN 0.029 nan 8.250 nan 0.000 0.507 343 M N 1.201 120.807 119.600 0.009 0.000 2.260 343 M HA -0.030 4.449 4.480 -0.001 0.000 0.348 343 M C 0.800 177.100 176.300 0.001 0.000 1.342 343 M CA 1.031 56.335 55.300 0.008 0.000 1.040 343 M CB 0.294 32.900 32.600 0.010 0.000 1.810 343 M HN 0.001 nan 8.290 nan 0.000 0.453 344 R N 1.949 122.448 120.500 -0.001 0.000 2.487 344 R HA 0.199 4.539 4.340 -0.001 0.000 0.272 344 R C 0.990 177.287 176.300 -0.006 0.000 0.928 344 R CA 0.108 56.206 56.100 -0.004 0.000 1.077 344 R CB 0.228 30.526 30.300 -0.003 0.000 1.265 344 R HN 0.575 nan 8.270 nan 0.000 0.537 345 L N -0.091 121.128 121.223 -0.006 0.000 2.588 345 L HA 0.427 4.766 4.340 -0.001 0.000 0.194 345 L C 0.369 177.235 176.870 -0.006 0.000 1.070 345 L CA 0.705 55.540 54.840 -0.008 0.000 0.852 345 L CB 0.347 42.398 42.059 -0.013 0.000 1.199 345 L HN -0.142 nan 8.230 nan 0.000 0.486 346 I N 1.926 122.494 120.570 -0.002 0.000 2.556 346 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 346 I C -0.308 175.811 176.117 0.003 0.000 1.114 346 I CA -0.064 61.239 61.300 0.004 0.000 1.418 346 I CB 0.246 38.254 38.000 0.014 0.000 1.394 346 I HN 0.176 nan 8.210 nan 0.000 0.552 347 D N 6.877 127.278 120.400 0.002 0.000 2.304 347 D HA 0.324 4.963 4.640 -0.001 0.000 0.247 347 D C 0.059 176.360 176.300 0.001 0.000 1.089 347 D CA -0.134 53.865 54.000 -0.001 0.000 0.910 347 D CB 1.655 42.455 40.800 -0.001 0.000 1.199 347 D HN 0.281 nan 8.370 nan 0.000 0.426 348 I N 1.468 122.033 120.570 -0.008 0.000 2.379 348 I HA 0.123 4.292 4.170 -0.001 0.000 0.290 348 I C 0.627 176.742 176.117 -0.004 0.000 1.063 348 I CA 0.449 61.741 61.300 -0.013 0.000 1.351 348 I CB 0.512 38.486 38.000 -0.044 0.000 1.410 348 I HN 0.059 nan 8.210 nan 0.000 0.505 349 S N 4.313 120.020 115.700 0.012 0.000 2.558 349 S HA 0.216 4.686 4.470 -0.001 0.000 0.277 349 S C -0.049 174.577 174.600 0.043 0.000 1.143 349 S CA -0.761 57.453 58.200 0.023 0.000 0.865 349 S CB 1.387 64.599 63.200 0.020 0.000 1.102 349 S HN 0.652 nan 8.310 nan 0.000 0.454 350 N N 2.175 120.908 118.700 0.056 0.000 2.336 350 N HA 0.206 4.945 4.740 -0.001 0.000 0.189 350 N C 0.248 175.819 175.510 0.102 0.000 1.113 350 N CA 0.161 53.262 53.050 0.085 0.000 0.858 350 N CB 0.084 38.627 38.487 0.093 0.000 0.970 350 N HN 0.465 nan 8.380 nan 0.000 0.471 351 N N -0.003 118.742 118.700 0.075 0.000 2.413 351 N HA 0.400 5.139 4.740 -0.001 0.000 0.266 351 N C -0.957 174.577 175.510 0.040 0.000 1.238 351 N CA -0.031 53.059 53.050 0.066 0.000 0.972 351 N CB 0.657 39.169 38.487 0.041 0.000 1.210 351 N HN 0.025 nan 8.380 nan 0.000 0.547 352 L N -1.321 119.905 121.223 0.004 0.000 2.376 352 L HA 0.459 4.799 4.340 -0.001 0.000 0.258 352 L C 0.765 177.522 176.870 -0.188 0.000 1.013 352 L CA -0.901 53.903 54.840 -0.059 0.000 0.822 352 L CB 2.063 44.110 42.059 -0.020 0.000 1.388 352 L HN 0.724 nan 8.230 nan 0.000 0.413 353 G N 0.572 109.145 108.800 -0.378 0.000 2.198 353 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.257 353 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.257 353 G C -0.468 174.206 174.900 -0.377 0.000 1.042 353 G CA 0.189 44.818 45.100 -0.785 0.000 0.791 353 G HN 0.632 nan 8.290 nan 0.000 0.502 354 D N -0.859 119.419 120.400 -0.203 0.000 2.228 354 D HA 0.715 5.354 4.640 -0.001 0.000 0.247 354 D C 1.409 177.663 176.300 -0.078 0.000 0.995 354 D CA 0.165 54.099 54.000 -0.110 0.000 0.903 354 D CB 1.361 42.120 40.800 -0.067 0.000 1.205 354 D HN 0.322 nan 8.370 nan 0.000 0.459 355 A N 3.198 125.984 122.820 -0.058 0.000 2.019 355 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 355 A C 0.904 178.468 177.584 -0.033 0.000 1.164 355 A CA 1.067 53.078 52.037 -0.044 0.000 0.644 355 A CB -0.178 18.793 19.000 -0.050 0.000 0.805 355 A HN 0.478 nan 8.150 nan 0.000 0.449 356 K N 1.417 121.799 120.400 -0.030 0.000 2.297 356 K HA 0.351 4.670 4.320 -0.001 0.000 0.286 356 K C -0.388 176.203 176.600 -0.015 0.000 1.053 356 K CA -0.215 56.060 56.287 -0.020 0.000 0.940 356 K CB 0.973 33.462 32.500 -0.017 0.000 1.019 356 K HN 0.186 nan 8.250 nan 0.000 0.475 357 S N 3.000 118.696 115.700 -0.006 0.000 2.564 357 S HA 0.302 4.771 4.470 -0.001 0.000 0.278 357 S C -0.066 174.539 174.600 0.008 0.000 1.333 357 S CA -0.456 57.745 58.200 0.003 0.000 1.048 357 S CB 0.268 63.473 63.200 0.008 0.000 0.900 357 S HN 0.336 nan 8.310 nan 0.000 0.505 358 L N 2.234 123.468 121.223 0.017 0.000 2.393 358 L HA 0.795 5.134 4.340 -0.001 0.000 0.260 358 L C -0.776 176.120 176.870 0.043 0.000 1.002 358 L CA -0.939 53.916 54.840 0.024 0.000 0.818 358 L CB 1.870 43.941 42.059 0.020 0.000 1.369 358 L HN 0.382 nan 8.230 nan 0.000 0.412 359 V N 0.463 120.403 119.914 0.043 0.000 2.709 359 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 359 V C -0.854 175.269 176.094 0.050 0.000 1.062 359 V CA 0.086 62.421 62.300 0.058 0.000 0.901 359 V CB 2.362 34.223 31.823 0.064 0.000 1.003 359 V HN 0.876 nan 8.190 nan 0.000 0.425 360 T N 3.801 118.393 114.554 0.062 0.000 2.883 360 T HA 0.432 4.781 4.350 -0.001 0.000 0.301 360 T C -1.584 173.173 174.700 0.095 0.000 1.158 360 T CA -0.421 61.721 62.100 0.069 0.000 1.007 360 T CB 1.265 70.178 68.868 0.076 0.000 1.186 360 T HN 0.877 nan 8.240 nan 0.000 0.499 361 H N 4.113 123.187 119.070 0.007 0.000 2.661 361 H HA 0.321 4.876 4.556 -0.001 0.000 0.290 361 H C -2.188 173.171 175.328 0.051 0.000 1.082 361 H CA -2.214 53.851 56.048 0.027 0.000 1.234 361 H CB 1.811 31.627 29.762 0.091 0.000 1.387 361 H HN 0.336 nan 8.280 nan 0.000 0.476 362 P HA -0.108 nan 4.420 nan 0.000 0.217 362 P C 1.320 178.529 177.300 -0.152 0.000 1.150 362 P CA 1.537 64.561 63.100 -0.126 0.000 0.832 362 P CB 0.182 31.795 31.700 -0.145 0.000 0.787 363 A N -0.581 122.008 122.820 -0.385 0.000 2.070 363 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 363 A C 1.947 179.529 177.584 -0.004 0.000 1.159 363 A CA 2.262 54.181 52.037 -0.196 0.000 0.656 363 A CB -1.592 17.272 19.000 -0.226 0.000 0.800 363 A HN 0.366 nan 8.150 nan 0.000 0.453 364 T N -5.068 109.546 114.554 0.100 0.000 3.044 364 T HA 0.216 4.565 4.350 -0.001 0.000 0.260 364 T C 1.039 175.828 174.700 0.149 0.000 1.019 364 T CA 1.049 63.279 62.100 0.218 0.000 0.921 364 T CB 0.100 69.224 68.868 0.426 0.000 1.053 364 T HN 0.539 nan 8.240 nan 0.000 0.533 365 T N -1.178 113.441 114.554 0.108 0.000 3.212 365 T HA 0.137 4.486 4.350 -0.001 0.000 0.157 365 T C 1.808 176.556 174.700 0.079 0.000 0.908 365 T CA 0.801 62.952 62.100 0.085 0.000 0.954 365 T CB -0.530 68.392 68.868 0.089 0.000 1.709 365 T HN -0.005 nan 8.240 nan 0.000 0.335 366 T N 1.855 116.476 114.554 0.113 0.000 2.635 366 T HA -0.201 4.148 4.350 -0.001 0.000 0.265 366 T C 0.840 175.660 174.700 0.200 0.000 1.058 366 T CA 2.413 64.627 62.100 0.191 0.000 1.162 366 T CB -0.647 68.387 68.868 0.277 0.000 0.859 366 T HN 0.627 nan 8.240 nan 0.000 0.449 367 H N -0.114 118.938 119.070 -0.030 0.000 2.534 367 H HA 0.424 4.979 4.556 -0.001 0.000 0.250 367 H C 1.345 176.642 175.328 -0.051 0.000 1.256 367 H CA -0.511 55.505 56.048 -0.053 0.000 1.000 367 H CB 0.156 29.883 29.762 -0.057 0.000 1.801 367 H HN 0.172 nan 8.280 nan 0.000 0.569 368 R N 0.470 120.987 120.500 0.029 0.000 2.073 368 R HA -0.058 4.282 4.340 -0.001 0.000 0.229 368 R C 1.955 178.247 176.300 -0.013 0.000 1.120 368 R CA 1.251 57.362 56.100 0.019 0.000 0.967 368 R CB 0.060 30.374 30.300 0.024 0.000 0.862 368 R HN 0.375 nan 8.270 nan 0.000 0.436 369 A N 2.144 124.934 122.820 -0.050 0.000 1.883 369 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 369 A C 2.243 179.789 177.584 -0.064 0.000 1.186 369 A CA 1.886 53.888 52.037 -0.058 0.000 0.624 369 A CB -0.676 18.277 19.000 -0.078 0.000 0.822 369 A HN 0.636 nan 8.150 nan 0.000 0.444 370 M N -1.391 118.151 119.600 -0.097 0.000 2.706 370 M HA 0.306 4.785 4.480 -0.001 0.000 0.251 370 M C 0.994 177.257 176.300 -0.061 0.000 1.070 370 M CA 0.753 55.988 55.300 -0.108 0.000 1.073 370 M CB -1.146 31.356 32.600 -0.163 0.000 1.449 370 M HN 0.887 nan 8.290 nan 0.000 0.531 371 G N 1.291 110.071 108.800 -0.034 0.000 2.880 371 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.617 371 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.617 371 G C -2.030 172.860 174.900 -0.017 0.000 1.493 371 G CA -0.427 44.661 45.100 -0.020 0.000 0.916 371 G HN 0.291 nan 8.290 nan 0.000 0.553 372 P HA 0.055 nan 4.420 nan 0.000 0.221 372 P C 1.633 178.925 177.300 -0.014 0.000 1.150 372 P CA 2.489 65.584 63.100 -0.009 0.000 0.800 372 P CB -0.142 31.555 31.700 -0.006 0.000 0.787 373 E N 0.761 120.950 120.200 -0.018 0.000 2.046 373 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 373 E C 2.402 178.984 176.600 -0.029 0.000 0.982 373 E CA 1.399 57.786 56.400 -0.021 0.000 0.800 373 E CB -2.004 27.684 29.700 -0.020 0.000 0.756 373 E HN 0.326 nan 8.360 nan 0.000 0.449 374 G N 0.299 109.076 108.800 -0.039 0.000 2.432 374 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 374 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 374 G C 1.969 176.844 174.900 -0.043 0.000 1.135 374 G CA 0.850 45.916 45.100 -0.057 0.000 0.767 374 G HN 0.439 nan 8.290 nan 0.000 0.550 375 R N 0.390 120.875 120.500 -0.025 0.000 2.075 375 R HA 0.075 4.415 4.340 -0.001 0.000 0.232 375 R C 3.026 179.314 176.300 -0.019 0.000 1.126 375 R CA 1.017 57.107 56.100 -0.015 0.000 0.963 375 R CB -0.367 29.927 30.300 -0.010 0.000 0.858 375 R HN 0.332 nan 8.270 nan 0.000 0.435 376 A N 1.506 124.316 122.820 -0.017 0.000 1.933 376 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 376 A C 2.393 179.964 177.584 -0.021 0.000 1.175 376 A CA 1.645 53.675 52.037 -0.013 0.000 0.628 376 A CB -0.575 18.419 19.000 -0.011 0.000 0.814 376 A HN 0.392 nan 8.150 nan 0.000 0.444 377 A N 0.625 123.427 122.820 -0.029 0.000 1.917 377 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 377 A C 1.962 179.520 177.584 -0.043 0.000 1.182 377 A CA 1.721 53.736 52.037 -0.037 0.000 0.633 377 A CB -0.762 18.211 19.000 -0.045 0.000 0.819 377 A HN 1.054 nan 8.150 nan 0.000 0.448 378 I N -4.942 115.602 120.570 -0.043 0.000 3.883 378 I HA 0.515 4.684 4.170 -0.001 0.000 0.326 378 I C 1.151 177.234 176.117 -0.057 0.000 1.283 378 I CA 0.515 61.784 61.300 -0.052 0.000 1.161 378 I CB -0.035 37.936 38.000 -0.048 0.000 1.012 378 I HN 0.371 nan 8.210 nan 0.000 0.421 379 G N 2.451 111.229 108.800 -0.037 0.000 2.136 379 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 379 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 379 G C -0.107 174.824 174.900 0.053 0.000 0.989 379 G CA 0.176 45.269 45.100 -0.013 0.000 0.682 379 G HN 0.389 nan 8.290 nan 0.000 0.522 380 L N 2.498 123.733 121.223 0.019 0.000 2.389 380 L HA 0.681 5.020 4.340 -0.001 0.000 0.265 380 L C 1.140 178.016 176.870 0.009 0.000 1.167 380 L CA 0.045 54.895 54.840 0.016 0.000 1.045 380 L CB -0.244 41.772 42.059 -0.072 0.000 1.351 380 L HN 0.342 nan 8.230 nan 0.000 0.419 381 G N 1.524 110.356 108.800 0.053 0.000 2.616 381 G HA2 0.060 4.020 3.960 -0.001 0.000 0.268 381 G HA3 0.060 4.020 3.960 -0.001 0.000 0.268 381 G C 0.379 175.277 174.900 -0.003 0.000 1.213 381 G CA -0.398 44.719 45.100 0.029 0.000 0.926 381 G HN 0.548 nan 8.290 nan 0.000 0.523 382 D N -0.037 120.376 120.400 0.022 0.000 2.378 382 D HA -0.039 4.600 4.640 -0.001 0.000 0.222 382 D C 2.188 178.574 176.300 0.144 0.000 0.980 382 D CA 0.957 55.013 54.000 0.093 0.000 0.907 382 D CB 0.061 40.896 40.800 0.059 0.000 0.899 382 D HN 0.425 nan 8.370 nan 0.000 0.527 383 G N -0.076 108.739 108.800 0.024 0.000 3.141 383 G HA2 0.136 4.095 3.960 -0.001 0.000 0.218 383 G HA3 0.136 4.095 3.960 -0.001 0.000 0.218 383 G C 0.536 175.341 174.900 -0.158 0.000 1.170 383 G CA -0.143 44.933 45.100 -0.040 0.000 0.769 383 G HN 0.047 nan 8.290 nan 0.000 0.546 384 V N 1.108 120.930 119.914 -0.154 0.000 2.465 384 V HA 0.439 4.558 4.120 -0.001 0.000 0.279 384 V C -0.181 175.736 176.094 -0.294 0.000 1.045 384 V CA -0.490 61.633 62.300 -0.294 0.000 0.938 384 V CB 1.621 33.347 31.823 -0.160 0.000 0.986 384 V HN -0.045 nan 8.190 nan 0.000 0.467 385 V N 5.577 125.159 119.914 -0.553 0.000 2.735 385 V HA 0.584 4.703 4.120 -0.001 0.000 0.310 385 V C -0.134 175.758 176.094 -0.336 0.000 1.061 385 V CA -0.876 61.134 62.300 -0.483 0.000 0.913 385 V CB 2.114 33.487 31.823 -0.750 0.000 1.005 385 V HN 0.848 nan 8.190 nan 0.000 0.428 386 R N 3.715 124.174 120.500 -0.069 0.000 2.480 386 R HA 0.711 5.050 4.340 -0.001 0.000 0.306 386 R C -1.576 174.802 176.300 0.131 0.000 0.958 386 R CA -0.565 55.581 56.100 0.077 0.000 0.861 386 R CB 1.404 31.762 30.300 0.097 0.000 1.171 386 R HN 0.716 nan 8.270 nan 0.000 0.445 387 I N 2.223 122.907 120.570 0.189 0.000 2.406 387 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 387 I C -0.063 176.124 176.117 0.117 0.000 0.999 387 I CA -0.542 60.850 61.300 0.154 0.000 1.124 387 I CB 2.116 40.221 38.000 0.175 0.000 1.289 387 I HN 0.459 nan 8.210 nan 0.000 0.441 388 S N 5.885 121.632 115.700 0.078 0.000 2.422 388 S HA 0.449 4.918 4.470 -0.001 0.000 0.298 388 S C -0.461 174.158 174.600 0.031 0.000 1.118 388 S CA -0.544 57.683 58.200 0.046 0.000 1.083 388 S CB 0.583 63.797 63.200 0.022 0.000 0.971 388 S HN 0.326 nan 8.310 nan 0.000 0.478 389 V N 6.044 125.978 119.914 0.033 0.000 2.406 389 V HA 0.545 4.664 4.120 -0.001 0.000 0.272 389 V C 1.237 177.351 176.094 0.033 0.000 1.043 389 V CA 0.035 62.353 62.300 0.031 0.000 0.915 389 V CB 0.823 32.664 31.823 0.029 0.000 0.988 389 V HN 0.984 nan 8.190 nan 0.000 0.466 390 G N 3.313 112.129 108.800 0.027 0.000 3.075 390 G HA2 0.471 4.430 3.960 -0.001 0.000 0.156 390 G HA3 0.471 4.430 3.960 -0.001 0.000 0.156 390 G C 0.342 175.275 174.900 0.056 0.000 1.403 390 G CA -0.493 44.620 45.100 0.022 0.000 1.033 390 G HN 0.554 nan 8.290 nan 0.000 0.589 391 L N 0.119 121.348 121.223 0.010 0.000 2.858 391 L HA 0.291 4.630 4.340 -0.001 0.000 0.251 391 L C 0.155 177.004 176.870 -0.035 0.000 1.149 391 L CA -0.082 54.730 54.840 -0.048 0.000 0.955 391 L CB 0.301 42.271 42.059 -0.148 0.000 1.289 391 L HN 0.313 nan 8.230 nan 0.000 0.542 392 E N 0.635 120.839 120.200 0.007 0.000 2.422 392 E HA -0.036 4.313 4.350 -0.001 0.000 0.260 392 E C -0.216 176.416 176.600 0.052 0.000 1.108 392 E CA -0.095 56.311 56.400 0.009 0.000 0.943 392 E CB 0.299 29.998 29.700 -0.002 0.000 0.961 392 E HN -0.006 nan 8.360 nan 0.000 0.443 393 D N 0.291 120.710 120.400 0.032 0.000 2.583 393 D HA -0.076 4.563 4.640 -0.001 0.000 0.232 393 D C 0.357 176.664 176.300 0.012 0.000 1.128 393 D CA 0.574 54.597 54.000 0.038 0.000 0.859 393 D CB 0.640 41.445 40.800 0.009 0.000 1.169 393 D HN 0.341 nan 8.370 nan 0.000 0.481 394 T N 2.545 117.102 114.554 0.005 0.000 2.788 394 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 394 T C 1.077 175.723 174.700 -0.089 0.000 1.044 394 T CA 1.093 63.165 62.100 -0.047 0.000 1.139 394 T CB -0.116 68.710 68.868 -0.070 0.000 0.867 394 T HN 0.482 nan 8.240 nan 0.000 0.454 395 D N 1.283 121.637 120.400 -0.076 0.000 2.144 395 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 395 D C 1.876 178.116 176.300 -0.100 0.000 0.978 395 D CA 0.887 54.828 54.000 -0.099 0.000 0.833 395 D CB -0.305 40.455 40.800 -0.066 0.000 0.961 395 D HN 0.329 nan 8.370 nan 0.000 0.470 396 D N 0.206 120.566 120.400 -0.067 0.000 2.149 396 D HA -0.044 4.596 4.640 -0.001 0.000 0.201 396 D C 2.378 178.634 176.300 -0.072 0.000 0.972 396 D CA 0.289 54.254 54.000 -0.058 0.000 0.835 396 D CB -0.107 40.673 40.800 -0.034 0.000 0.966 396 D HN 0.238 nan 8.370 nan 0.000 0.476 397 L N 0.346 121.521 121.223 -0.079 0.000 2.056 397 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 397 L C 2.520 179.302 176.870 -0.145 0.000 1.078 397 L CA 0.608 55.397 54.840 -0.084 0.000 0.749 397 L CB -0.243 41.778 42.059 -0.063 0.000 0.901 397 L HN -0.028 nan 8.230 nan 0.000 0.433 398 I N -0.012 120.415 120.570 -0.238 0.000 2.163 398 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 398 I C 2.823 178.722 176.117 -0.364 0.000 1.085 398 I CA 1.218 62.239 61.300 -0.465 0.000 1.347 398 I CB -0.455 37.129 38.000 -0.695 0.000 1.044 398 I HN 0.214 nan 8.210 nan 0.000 0.408 399 A N 0.335 123.023 122.820 -0.220 0.000 1.892 399 A HA -0.335 3.985 4.320 -0.001 0.000 0.218 399 A C 2.018 179.562 177.584 -0.067 0.000 1.188 399 A CA 2.521 54.487 52.037 -0.117 0.000 0.631 399 A CB -0.792 18.162 19.000 -0.078 0.000 0.822 399 A HN 0.446 nan 8.150 nan 0.000 0.447 400 D N -0.377 119.984 120.400 -0.065 0.000 2.117 400 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 400 D C 1.746 178.035 176.300 -0.018 0.000 0.982 400 D CA 1.285 55.266 54.000 -0.032 0.000 0.828 400 D CB -0.214 40.570 40.800 -0.027 0.000 0.967 400 D HN 0.505 nan 8.370 nan 0.000 0.464 401 I N 0.022 120.570 120.570 -0.037 0.000 2.252 401 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 401 I C 2.002 178.132 176.117 0.021 0.000 1.102 401 I CA 1.164 62.458 61.300 -0.009 0.000 1.385 401 I CB -0.237 37.749 38.000 -0.022 0.000 1.064 401 I HN -0.006 nan 8.210 nan 0.000 0.414 402 D N 0.844 121.282 120.400 0.063 0.000 2.144 402 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 402 D C 2.371 178.738 176.300 0.111 0.000 0.984 402 D CA 1.326 55.430 54.000 0.172 0.000 0.834 402 D CB 0.098 41.057 40.800 0.266 0.000 0.955 402 D HN 0.119 nan 8.370 nan 0.000 0.465 403 R N -0.085 120.451 120.500 0.060 0.000 2.075 403 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 403 R C 2.324 178.650 176.300 0.044 0.000 1.126 403 R CA 1.136 57.265 56.100 0.048 0.000 0.963 403 R CB -0.331 29.985 30.300 0.027 0.000 0.858 403 R HN 0.151 nan 8.270 nan 0.000 0.435 404 A N 1.081 123.921 122.820 0.034 0.000 1.972 404 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 404 A C 2.115 179.724 177.584 0.042 0.000 1.169 404 A CA 1.101 53.159 52.037 0.036 0.000 0.635 404 A CB -0.344 18.678 19.000 0.037 0.000 0.810 404 A HN 0.174 nan 8.150 nan 0.000 0.446 405 L N -0.614 120.626 121.223 0.028 0.000 2.270 405 L HA 0.029 4.368 4.340 -0.001 0.000 0.210 405 L C 0.845 177.766 176.870 0.086 0.000 1.104 405 L CA 0.262 55.116 54.840 0.024 0.000 0.804 405 L CB -0.073 41.899 42.059 -0.145 0.000 0.937 405 L HN 0.248 nan 8.230 nan 0.000 0.450 406 S N 0.000 115.759 115.700 0.099 0.000 2.498 406 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 406 S CA 0.000 58.263 58.200 0.104 0.000 1.107 406 S CB 0.000 63.280 63.200 0.133 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517