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 1g1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHASAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSSVQDQ WKELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 E N 1.783 122.023 120.200 0.067 0.000 7.473 2 E HA -0.197 5.193 4.350 1.732 0.000 0.374 2 E C 0.565 177.233 176.600 0.114 0.000 0.644 2 E CA 1.048 57.492 56.400 0.073 0.000 1.131 2 E CB -0.445 29.293 29.700 0.063 0.000 0.938 2 E HN 0.742 nan 8.360 nan 0.000 0.266 3 M N 2.702 122.370 119.600 0.114 0.000 2.108 3 M HA -0.154 5.365 4.480 1.732 0.000 0.261 3 M C 1.829 178.300 176.300 0.286 0.000 1.066 3 M CA 2.278 57.691 55.300 0.189 0.000 1.107 3 M CB -0.255 32.373 32.600 0.046 0.000 1.356 3 M HN 0.476 nan 8.290 nan 0.000 0.406 4 E N 0.848 121.162 120.200 0.190 0.000 2.152 4 E HA -0.191 5.198 4.350 1.732 0.000 0.192 4 E C 1.989 178.733 176.600 0.239 0.000 0.983 4 E CA 1.053 57.579 56.400 0.210 0.000 0.818 4 E CB 0.138 29.909 29.700 0.119 0.000 0.758 4 E HN 0.425 nan 8.360 nan 0.000 0.467 5 K N 1.268 121.770 120.400 0.170 0.000 2.155 5 K HA -0.126 5.233 4.320 1.732 0.000 0.203 5 K C 1.792 178.467 176.600 0.124 0.000 1.052 5 K CA 1.382 57.745 56.287 0.126 0.000 0.948 5 K CB -0.031 32.519 32.500 0.084 0.000 0.728 5 K HN 0.083 nan 8.250 nan 0.000 0.448 6 E N -1.061 119.239 120.200 0.167 0.000 2.107 6 E HA -0.152 5.238 4.350 1.732 0.000 0.191 6 E C 1.707 178.367 176.600 0.101 0.000 0.982 6 E CA 0.711 57.189 56.400 0.131 0.000 0.809 6 E CB -0.195 29.629 29.700 0.206 0.000 0.756 6 E HN 0.337 nan 8.360 nan 0.000 0.459 7 F N 2.135 122.155 119.950 0.115 0.000 2.075 7 F HA -0.163 5.401 4.527 1.728 0.000 0.297 7 F C 1.931 177.775 175.800 0.075 0.000 1.113 7 F CA 1.936 60.010 58.000 0.124 0.000 1.218 7 F CB -0.142 39.014 39.000 0.260 0.000 0.984 7 F HN -0.010 nan 8.300 nan 0.000 0.472 8 E N -0.439 119.800 120.200 0.065 0.000 2.153 8 E HA -0.269 5.121 4.350 1.732 0.000 0.194 8 E C 2.206 178.732 176.600 -0.124 0.000 0.988 8 E CA 1.098 57.473 56.400 -0.042 0.000 0.811 8 E CB -0.348 29.407 29.700 0.091 0.000 0.746 8 E HN 0.521 nan 8.360 nan 0.000 0.466 9 Q N 0.815 120.545 119.800 -0.117 0.000 2.049 9 Q HA -0.142 5.237 4.340 1.732 0.000 0.198 9 Q C 2.153 178.005 176.000 -0.246 0.000 0.971 9 Q CA 1.136 56.854 55.803 -0.141 0.000 0.833 9 Q CB 0.041 28.717 28.738 -0.105 0.000 0.896 9 Q HN 0.357 nan 8.270 nan 0.000 0.434 10 I N 0.847 121.175 120.570 -0.403 0.000 2.439 10 I HA -0.188 5.021 4.170 1.732 0.000 0.251 10 I C 1.718 177.494 176.117 -0.569 0.000 1.139 10 I CA 0.846 61.751 61.300 -0.658 0.000 1.438 10 I CB -0.186 37.062 38.000 -1.255 0.000 1.085 10 I HN 0.067 nan 8.210 nan 0.000 0.427 11 D N 0.846 121.014 120.400 -0.386 0.000 2.277 11 D HA -0.126 5.553 4.640 1.732 0.000 0.208 11 D C 2.101 178.329 176.300 -0.119 0.000 0.962 11 D CA 0.891 54.796 54.000 -0.158 0.000 0.865 11 D CB 0.135 40.755 40.800 -0.300 0.000 0.939 11 D HN 0.190 nan 8.370 nan 0.000 0.510 12 K N -0.346 119.968 120.400 -0.143 0.000 2.211 12 K HA 0.052 5.411 4.320 1.732 0.000 0.201 12 K C 1.696 178.242 176.600 -0.089 0.000 1.052 12 K CA 0.574 56.807 56.287 -0.091 0.000 0.973 12 K CB 0.272 32.725 32.500 -0.079 0.000 0.766 12 K HN -0.116 nan 8.250 nan 0.000 0.466 13 S N -0.345 115.277 115.700 -0.130 0.000 2.470 13 S HA 0.074 5.583 4.470 1.732 0.000 0.225 13 S C 0.881 175.417 174.600 -0.106 0.000 1.006 13 S CA 0.703 58.831 58.200 -0.119 0.000 0.934 13 S CB 0.429 63.538 63.200 -0.152 0.000 0.778 13 S HN 0.613 nan 8.310 nan 0.000 0.517 14 G N 2.189 110.919 108.800 -0.116 0.000 2.246 14 G HA2 -0.265 4.734 3.960 1.732 0.000 0.273 14 G HA3 -0.265 4.734 3.960 1.732 0.000 0.273 14 G C 0.355 175.218 174.900 -0.061 0.000 1.055 14 G CA 0.496 45.569 45.100 -0.045 0.000 0.851 14 G HN 0.778 nan 8.290 nan 0.000 0.500 15 S N -1.963 113.626 115.700 -0.186 0.000 2.537 15 S HA 0.281 5.790 4.470 1.732 0.000 0.246 15 S C 1.218 175.710 174.600 -0.180 0.000 1.036 15 S CA 0.117 58.219 58.200 -0.163 0.000 1.041 15 S CB -0.267 62.822 63.200 -0.185 0.000 0.799 15 S HN 0.490 nan 8.310 nan 0.000 0.456 16 W N 1.408 122.677 121.300 -0.052 0.000 2.374 16 W HA 0.054 5.757 4.660 1.738 0.000 0.288 16 W C 2.500 179.044 176.519 0.042 0.000 1.218 16 W CA 0.809 58.133 57.345 -0.035 0.000 1.245 16 W CB -0.097 29.323 29.460 -0.066 0.000 1.126 16 W HN 0.576 nan 8.180 nan 0.000 0.545 17 A N -0.158 122.809 122.820 0.245 0.000 1.970 17 A HA 0.098 5.457 4.320 1.732 0.000 0.216 17 A C 1.996 179.686 177.584 0.176 0.000 1.170 17 A CA 1.598 53.769 52.037 0.224 0.000 0.645 17 A CB -0.943 18.146 19.000 0.149 0.000 0.816 17 A HN 0.149 nan 8.150 nan 0.000 0.447 18 A N -0.040 122.833 122.820 0.089 0.000 1.930 18 A HA 0.065 5.424 4.320 1.732 0.000 0.215 18 A C 1.938 179.542 177.584 0.033 0.000 1.176 18 A CA 1.269 53.325 52.037 0.032 0.000 0.632 18 A CB -0.357 18.632 19.000 -0.019 0.000 0.819 18 A HN 0.366 nan 8.150 nan 0.000 0.445 19 I N -1.435 119.160 120.570 0.041 0.000 2.252 19 I HA -0.191 5.018 4.170 1.732 0.000 0.245 19 I C 2.379 178.592 176.117 0.161 0.000 1.102 19 I CA 1.450 62.781 61.300 0.052 0.000 1.385 19 I CB -1.371 36.607 38.000 -0.037 0.000 1.064 19 I HN 0.544 nan 8.210 nan 0.000 0.414 20 Y N 1.959 122.333 120.300 0.123 0.000 2.220 20 Y HA -0.220 5.373 4.550 1.738 0.000 0.291 20 Y C 2.620 178.584 175.900 0.106 0.000 1.129 20 Y CA 1.600 59.786 58.100 0.144 0.000 1.161 20 Y CB -0.306 38.254 38.460 0.168 0.000 0.997 20 Y HN 0.102 nan 8.280 nan 0.000 0.522 21 Q N 0.282 120.043 119.800 -0.065 0.000 2.291 21 Q HA -0.146 5.233 4.340 1.732 0.000 0.205 21 Q C 1.860 177.808 176.000 -0.087 0.000 0.970 21 Q CA 1.440 57.165 55.803 -0.129 0.000 0.876 21 Q CB -0.288 28.437 28.738 -0.021 0.000 0.935 21 Q HN 0.534 nan 8.270 nan 0.000 0.455 22 D N -0.748 119.627 120.400 -0.041 0.000 2.194 22 D HA -0.054 5.625 4.640 1.732 0.000 0.204 22 D C 1.468 177.781 176.300 0.022 0.000 0.964 22 D CA 0.596 54.595 54.000 -0.002 0.000 0.846 22 D CB 0.284 41.087 40.800 0.005 0.000 0.962 22 D HN 0.304 nan 8.370 nan 0.000 0.490 23 I N 0.543 121.099 120.570 -0.024 0.000 2.439 23 I HA -0.151 5.058 4.170 1.732 0.000 0.251 23 I C 2.500 178.583 176.117 -0.057 0.000 1.139 23 I CA 0.558 61.850 61.300 -0.013 0.000 1.438 23 I CB -0.013 38.003 38.000 0.028 0.000 1.085 23 I HN -0.133 nan 8.210 nan 0.000 0.427 24 R N -0.584 119.827 120.500 -0.148 0.000 2.115 24 R HA -0.149 5.230 4.340 1.732 0.000 0.226 24 R C 2.321 178.605 176.300 -0.026 0.000 1.100 24 R CA 0.915 56.943 56.100 -0.121 0.000 0.980 24 R CB -0.453 29.729 30.300 -0.197 0.000 0.875 24 R HN 0.482 nan 8.270 nan 0.000 0.445 25 H N 0.794 119.814 119.070 -0.084 0.000 2.395 25 H HA -0.011 5.583 4.556 1.730 0.000 0.299 25 H C 1.100 176.398 175.328 -0.050 0.000 1.070 25 H CA 1.001 57.014 56.048 -0.058 0.000 1.356 25 H CB 0.598 30.330 29.762 -0.051 0.000 1.401 25 H HN 0.086 nan 8.280 nan 0.000 0.524 26 E N 0.695 120.884 120.200 -0.018 0.000 2.478 26 E HA 0.116 5.506 4.350 1.732 0.000 0.194 26 E C 0.671 177.227 176.600 -0.074 0.000 1.045 26 E CA 0.102 56.469 56.400 -0.055 0.000 0.868 26 E CB 0.123 29.835 29.700 0.020 0.000 0.885 26 E HN 0.360 nan 8.360 nan 0.000 0.505 27 A N 1.383 124.166 122.820 -0.062 0.000 2.483 27 A HA 0.166 5.525 4.320 1.732 0.000 0.238 27 A C 0.584 178.104 177.584 -0.105 0.000 1.070 27 A CA -0.115 51.897 52.037 -0.040 0.000 0.770 27 A CB 0.334 19.335 19.000 0.002 0.000 1.008 27 A HN 0.020 nan 8.150 nan 0.000 0.497 28 S N 0.511 116.141 115.700 -0.116 0.000 2.579 28 S HA 0.303 5.813 4.470 1.732 0.000 0.275 28 S C -0.234 174.150 174.600 -0.359 0.000 1.345 28 S CA -0.001 57.996 58.200 -0.338 0.000 1.031 28 S CB 0.541 63.504 63.200 -0.395 0.000 0.892 28 S HN 0.716 nan 8.310 nan 0.000 0.529 29 D N 0.854 120.864 120.400 -0.650 0.000 2.542 29 D HA 0.475 6.155 4.640 1.732 0.000 0.252 29 D C -1.394 174.458 176.300 -0.746 0.000 1.222 29 D CA -0.320 53.405 54.000 -0.458 0.000 0.895 29 D CB 0.337 40.988 40.800 -0.248 0.000 1.207 29 D HN 0.292 nan 8.370 nan 0.000 0.558 30 F N 2.240 121.854 119.950 -0.559 0.000 2.579 30 F HA 0.559 6.124 4.527 1.731 0.000 0.324 30 F C -1.694 174.004 175.800 -0.170 0.000 1.058 30 F CA -2.113 55.572 58.000 -0.525 0.000 0.944 30 F CB 1.775 40.228 39.000 -0.912 0.000 1.245 30 F HN 0.094 nan 8.300 nan 0.000 0.477 31 P HA 0.139 nan 4.420 nan 0.000 0.271 31 P C -0.937 176.526 177.300 0.271 0.000 1.218 31 P CA -0.234 62.977 63.100 0.185 0.000 0.780 31 P CB 0.494 32.270 31.700 0.127 0.000 0.901 32 C N 2.502 121.937 119.300 0.225 0.000 2.955 32 C HA 0.286 5.785 4.460 1.732 0.000 0.229 32 C C 1.988 177.040 174.990 0.103 0.000 1.842 32 C CA -0.392 58.749 59.018 0.205 0.000 1.539 32 C CB -1.295 26.570 27.740 0.209 0.000 2.869 32 C HN 0.746 nan 8.230 nan 0.000 0.503 33 R N 0.986 121.537 120.500 0.084 0.000 2.083 33 R HA -0.116 5.263 4.340 1.732 0.000 0.237 33 R C 1.748 178.040 176.300 -0.014 0.000 1.137 33 R CA 1.808 57.929 56.100 0.035 0.000 0.951 33 R CB -0.077 30.246 30.300 0.039 0.000 0.851 33 R HN 0.488 nan 8.270 nan 0.000 0.434 34 V N 0.720 120.625 119.914 -0.015 0.000 2.427 34 V HA -0.187 4.973 4.120 1.732 0.000 0.248 34 V C 2.457 178.363 176.094 -0.313 0.000 1.051 34 V CA 1.763 64.005 62.300 -0.096 0.000 1.048 34 V CB -0.701 31.119 31.823 -0.004 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.473 122.195 122.820 -0.253 0.000 1.969 35 A HA -0.126 5.233 4.320 1.732 0.000 0.218 35 A C 2.150 179.585 177.584 -0.249 0.000 1.169 35 A CA 1.239 53.047 52.037 -0.381 0.000 0.635 35 A CB -0.260 18.735 19.000 -0.009 0.000 0.810 35 A HN 0.391 nan 8.150 nan 0.000 0.445 36 K N -0.610 119.715 120.400 -0.124 0.000 2.459 36 K HA 0.169 5.528 4.320 1.732 0.000 0.193 36 K C -0.099 176.451 176.600 -0.083 0.000 1.030 36 K CA -0.212 56.033 56.287 -0.070 0.000 1.026 36 K CB -0.443 32.046 32.500 -0.018 0.000 0.809 36 K HN 0.323 nan 8.250 nan 0.000 0.504 37 L N 2.216 123.363 121.223 -0.127 0.000 2.540 37 L HA 0.016 5.395 4.340 1.732 0.000 0.276 37 L C -1.399 175.418 176.870 -0.089 0.000 1.212 37 L CA -1.164 53.615 54.840 -0.102 0.000 0.893 37 L CB 0.285 42.270 42.059 -0.124 0.000 1.138 37 L HN -0.060 nan 8.230 nan 0.000 0.491 38 P HA -0.227 nan 4.420 nan 0.000 0.217 38 P C 1.100 178.380 177.300 -0.033 0.000 1.151 38 P CA 1.724 64.803 63.100 -0.034 0.000 0.849 38 P CB 0.090 31.778 31.700 -0.020 0.000 0.787 39 K N -1.534 118.844 120.400 -0.037 0.000 2.362 39 K HA -0.044 5.315 4.320 1.732 0.000 0.200 39 K C 1.067 177.652 176.600 -0.025 0.000 1.046 39 K CA 1.270 57.543 56.287 -0.023 0.000 0.952 39 K CB -0.527 31.963 32.500 -0.017 0.000 0.753 39 K HN 0.050 nan 8.250 nan 0.000 0.466 40 N N 1.248 119.902 118.700 -0.076 0.000 2.268 40 N HA 0.020 5.799 4.740 1.732 0.000 0.204 40 N C 0.781 176.264 175.510 -0.046 0.000 1.124 40 N CA 0.201 53.193 53.050 -0.096 0.000 0.838 40 N CB 0.618 38.877 38.487 -0.380 0.000 0.994 40 N HN 0.332 nan 8.380 nan 0.000 0.489 41 K N 1.647 122.032 120.400 -0.025 0.000 2.063 41 K HA -0.116 5.243 4.320 1.732 0.000 0.208 41 K C 1.042 177.655 176.600 0.023 0.000 1.048 41 K CA 1.372 57.658 56.287 -0.003 0.000 0.928 41 K CB 0.123 32.622 32.500 -0.002 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.442 42 N N 0.326 119.046 118.700 0.033 0.000 2.449 42 N HA -0.086 5.693 4.740 1.732 0.000 0.191 42 N C 0.690 176.241 175.510 0.068 0.000 1.161 42 N CA 0.519 53.594 53.050 0.041 0.000 0.863 42 N CB 0.024 38.534 38.487 0.038 0.000 0.980 42 N HN 0.192 nan 8.380 nan 0.000 0.458 43 R N -0.748 119.817 120.500 0.109 0.000 2.362 43 R HA 0.233 5.612 4.340 1.732 0.000 0.227 43 R C -0.482 175.914 176.300 0.161 0.000 0.905 43 R CA -0.183 56.019 56.100 0.170 0.000 1.067 43 R CB 0.219 30.697 30.300 0.296 0.000 1.078 43 R HN 0.144 nan 8.270 nan 0.000 0.516 44 N N 0.994 119.762 118.700 0.113 0.000 2.417 44 N HA 0.119 5.898 4.740 1.732 0.000 0.274 44 N C 0.177 175.675 175.510 -0.021 0.000 0.987 44 N CA -0.145 52.953 53.050 0.080 0.000 0.912 44 N CB 2.105 40.653 38.487 0.102 0.000 1.177 44 N HN 0.028 nan 8.380 nan 0.000 0.490 45 R N 2.219 122.656 120.500 -0.104 0.000 2.073 45 R HA 0.014 5.394 4.340 1.732 0.000 0.229 45 R C -0.284 175.737 176.300 -0.465 0.000 1.120 45 R CA 1.338 57.239 56.100 -0.331 0.000 0.967 45 R CB 0.241 30.258 30.300 -0.471 0.000 0.862 45 R HN 0.536 nan 8.270 nan 0.000 0.436 46 Y N -0.305 120.015 120.300 0.033 0.000 2.425 46 Y HA 0.261 5.864 4.550 1.755 0.000 0.344 46 Y C 0.689 176.612 175.900 0.038 0.000 0.969 46 Y CA -1.132 56.990 58.100 0.037 0.000 1.052 46 Y CB 1.674 40.157 38.460 0.039 0.000 1.215 46 Y HN -0.026 nan 8.280 nan 0.000 0.451 47 R N -0.239 120.378 120.500 0.195 0.000 2.276 47 R HA -0.054 5.325 4.340 1.732 0.000 0.203 47 R C -0.216 176.150 176.300 0.111 0.000 1.017 47 R CA 1.444 57.615 56.100 0.120 0.000 1.010 47 R CB -0.080 30.271 30.300 0.086 0.000 0.900 47 R HN 0.660 nan 8.270 nan 0.000 0.469 48 D N 0.325 120.803 120.400 0.130 0.000 2.369 48 D HA 0.044 5.723 4.640 1.732 0.000 0.211 48 D C -0.027 176.322 176.300 0.081 0.000 1.077 48 D CA -0.191 53.862 54.000 0.088 0.000 0.842 48 D CB 0.455 41.292 40.800 0.062 0.000 0.947 48 D HN 0.038 nan 8.370 nan 0.000 0.509 49 V N 0.820 120.802 119.914 0.113 0.000 2.349 49 V HA 0.486 5.645 4.120 1.732 0.000 0.284 49 V C -0.442 175.700 176.094 0.079 0.000 1.014 49 V CA -0.517 61.833 62.300 0.084 0.000 0.826 49 V CB 1.379 33.268 31.823 0.110 0.000 1.009 49 V HN 0.037 nan 8.190 nan 0.000 0.431 50 S N 6.282 122.003 115.700 0.034 0.000 2.549 50 S HA 0.705 6.214 4.470 1.732 0.000 0.280 50 S C -2.881 171.691 174.600 -0.047 0.000 1.109 50 S CA -1.031 57.198 58.200 0.047 0.000 0.905 50 S CB 2.934 66.182 63.200 0.080 0.000 1.081 50 S HN 0.599 nan 8.310 nan 0.000 0.477 51 P HA 0.404 nan 4.420 nan 0.000 0.286 51 P C -0.968 176.343 177.300 0.018 0.000 1.261 51 P CA -0.540 62.505 63.100 -0.092 0.000 0.821 51 P CB 0.416 32.109 31.700 -0.012 0.000 1.013 52 F N 0.828 120.807 119.950 0.049 0.000 2.450 52 F HA 0.022 5.591 4.527 1.736 0.000 0.339 52 F C 1.942 177.737 175.800 -0.007 0.000 1.146 52 F CA -0.398 57.628 58.000 0.043 0.000 1.267 52 F CB 0.310 39.310 39.000 -0.001 0.000 1.178 52 F HN 0.289 nan 8.300 nan 0.000 0.585 53 D N 0.352 120.905 120.400 0.254 0.000 2.144 53 D HA -0.196 5.484 4.640 1.732 0.000 0.199 53 D C 1.855 178.224 176.300 0.115 0.000 0.984 53 D CA 1.877 55.971 54.000 0.156 0.000 0.834 53 D CB -0.412 40.470 40.800 0.137 0.000 0.955 53 D HN 0.722 nan 8.370 nan 0.000 0.465 54 H N 0.067 119.170 119.070 0.055 0.000 2.462 54 H HA 0.059 5.655 4.556 1.732 0.000 0.292 54 H C 1.479 176.845 175.328 0.063 0.000 1.049 54 H CA 1.682 57.724 56.048 -0.011 0.000 1.334 54 H CB -0.090 29.558 29.762 -0.190 0.000 1.404 54 H HN 0.029 nan 8.280 nan 0.000 0.544 55 S N 0.251 115.762 115.700 -0.315 0.000 2.629 55 S HA 0.151 5.660 4.470 1.732 0.000 0.236 55 S C 0.696 175.283 174.600 -0.022 0.000 1.010 55 S CA -0.796 57.343 58.200 -0.103 0.000 0.981 55 S CB -0.056 63.104 63.200 -0.066 0.000 0.919 55 S HN 0.612 nan 8.310 nan 0.000 0.514 56 R N 1.197 121.691 120.500 -0.009 0.000 2.641 56 R HA 0.383 5.762 4.340 1.732 0.000 0.269 56 R C -0.349 175.939 176.300 -0.020 0.000 1.074 56 R CA -0.562 55.534 56.100 -0.006 0.000 1.133 56 R CB 0.195 30.522 30.300 0.045 0.000 1.029 56 R HN 0.105 nan 8.270 nan 0.000 0.488 57 I N 2.384 122.914 120.570 -0.067 0.000 2.395 57 I HA 0.173 5.383 4.170 1.732 0.000 0.289 57 I C 0.274 176.340 176.117 -0.086 0.000 1.023 57 I CA -0.415 60.836 61.300 -0.082 0.000 1.350 57 I CB 1.151 39.073 38.000 -0.131 0.000 1.409 57 I HN 0.657 nan 8.210 nan 0.000 0.507 58 K N 6.649 127.025 120.400 -0.041 0.000 2.206 58 K HA 0.560 5.920 4.320 1.732 0.000 0.264 58 K C -0.623 175.951 176.600 -0.043 0.000 0.967 58 K CA -0.715 55.565 56.287 -0.012 0.000 0.844 58 K CB 1.939 34.474 32.500 0.059 0.000 1.099 58 K HN 0.401 nan 8.250 nan 0.000 0.441 59 L N 2.874 124.057 121.223 -0.066 0.000 2.417 59 L HA 0.162 5.541 4.340 1.732 0.000 0.268 59 L C 0.462 177.362 176.870 0.050 0.000 1.158 59 L CA -0.354 54.427 54.840 -0.098 0.000 0.819 59 L CB 0.266 42.267 42.059 -0.096 0.000 1.112 59 L HN 0.601 nan 8.230 nan 0.000 0.458 60 H N 2.270 121.349 119.070 0.015 0.000 2.799 60 H HA 0.161 5.756 4.556 1.733 0.000 0.225 60 H C -0.496 174.849 175.328 0.028 0.000 1.904 60 H CA -0.481 55.582 56.048 0.026 0.000 1.344 60 H CB -0.009 29.779 29.762 0.043 0.000 1.744 60 H HN 0.475 nan 8.280 nan 0.000 0.542 61 Q N -0.243 119.633 119.800 0.127 0.000 2.377 61 Q HA 0.253 5.632 4.340 1.732 0.000 0.279 61 Q C -0.289 175.745 176.000 0.057 0.000 1.049 61 Q CA -0.919 54.932 55.803 0.080 0.000 0.825 61 Q CB 1.644 30.421 28.738 0.064 0.000 1.401 61 Q HN 0.272 nan 8.270 nan 0.000 0.404 62 E N 1.135 121.363 120.200 0.046 0.000 2.152 62 E HA -0.190 5.199 4.350 1.732 0.000 0.192 62 E C 0.455 177.075 176.600 0.032 0.000 0.983 62 E CA 1.503 57.925 56.400 0.036 0.000 0.818 62 E CB 0.175 29.894 29.700 0.030 0.000 0.758 62 E HN 0.749 nan 8.360 nan 0.000 0.467 63 D N 0.680 121.100 120.400 0.033 0.000 2.106 63 D HA -0.126 5.553 4.640 1.732 0.000 0.194 63 D C 0.415 176.731 176.300 0.027 0.000 0.988 63 D CA 1.073 55.091 54.000 0.031 0.000 0.845 63 D CB 0.245 41.068 40.800 0.037 0.000 0.990 63 D HN -0.094 nan 8.370 nan 0.000 0.448 64 N N -0.792 117.920 118.700 0.020 0.000 2.454 64 N HA 0.093 5.872 4.740 1.732 0.000 0.291 64 N C -1.482 174.026 175.510 -0.003 0.000 1.079 64 N CA -0.410 52.650 53.050 0.016 0.000 0.893 64 N CB 1.645 40.139 38.487 0.011 0.000 1.512 64 N HN 0.108 nan 8.380 nan 0.000 0.497 65 D N 1.889 122.305 120.400 0.027 0.000 2.325 65 D HA -0.015 5.664 4.640 1.732 0.000 0.225 65 D C -0.073 176.232 176.300 0.009 0.000 1.096 65 D CA -0.022 53.987 54.000 0.015 0.000 0.844 65 D CB -0.440 40.388 40.800 0.046 0.000 0.925 65 D HN 0.369 nan 8.370 nan 0.000 0.513 66 Y N 0.872 121.106 120.300 -0.110 0.000 2.299 66 Y HA 0.506 6.094 4.550 1.730 0.000 0.326 66 Y C -0.513 175.294 175.900 -0.155 0.000 1.164 66 Y CA -0.886 57.150 58.100 -0.107 0.000 1.234 66 Y CB 0.671 39.088 38.460 -0.072 0.000 1.219 66 Y HN 0.009 nan 8.280 nan 0.000 0.497 67 I N 5.716 125.625 120.570 -1.101 0.000 2.743 67 I HA 0.197 5.406 4.170 1.732 0.000 0.292 67 I C -1.458 174.036 176.117 -1.039 0.000 1.343 67 I CA -0.783 60.007 61.300 -0.850 0.000 1.038 67 I CB 1.565 39.325 38.000 -0.401 0.000 1.311 67 I HN 0.641 nan 8.210 nan 0.000 0.426 68 N N 6.357 124.664 118.700 -0.655 0.000 2.549 68 N HA 0.496 6.275 4.740 1.732 0.000 0.267 68 N C -1.127 174.255 175.510 -0.214 0.000 1.182 68 N CA 0.325 53.185 53.050 -0.317 0.000 1.019 68 N CB 0.337 38.780 38.487 -0.074 0.000 1.380 68 N HN 0.663 nan 8.380 nan 0.000 0.505 69 A N 1.572 124.262 122.820 -0.217 0.000 2.574 69 A HA 0.692 6.051 4.320 1.732 0.000 0.297 69 A C -1.039 176.477 177.584 -0.113 0.000 1.062 69 A CA -0.624 51.321 52.037 -0.154 0.000 0.686 69 A CB 1.271 20.159 19.000 -0.187 0.000 1.285 69 A HN 0.360 nan 8.150 nan 0.000 0.403 70 S N 0.106 115.759 115.700 -0.079 0.000 2.549 70 S HA 0.633 6.142 4.470 1.732 0.000 0.280 70 S C -1.241 173.344 174.600 -0.024 0.000 1.109 70 S CA -0.490 57.684 58.200 -0.044 0.000 0.905 70 S CB 1.614 64.793 63.200 -0.035 0.000 1.081 70 S HN 1.125 nan 8.310 nan 0.000 0.477 71 L N 3.803 125.018 121.223 -0.013 0.000 2.255 71 L HA 0.535 5.914 4.340 1.732 0.000 0.289 71 L C -1.201 175.592 176.870 -0.128 0.000 1.046 71 L CA -0.356 54.455 54.840 -0.049 0.000 0.816 71 L CB 0.215 42.243 42.059 -0.052 0.000 1.197 71 L HN 0.505 nan 8.230 nan 0.000 0.427 72 I N 5.222 125.701 120.570 -0.153 0.000 2.291 72 I HA 0.282 5.491 4.170 1.732 0.000 0.290 72 I C 0.157 175.986 176.117 -0.480 0.000 1.050 72 I CA -0.196 60.890 61.300 -0.357 0.000 1.245 72 I CB 0.501 38.514 38.000 0.022 0.000 1.405 72 I HN 0.638 nan 8.210 nan 0.000 0.478 73 K N 7.393 127.201 120.400 -0.987 0.000 2.334 73 K HA 0.417 5.776 4.320 1.732 0.000 0.265 73 K C -0.728 175.644 176.600 -0.379 0.000 1.039 73 K CA -0.642 55.317 56.287 -0.546 0.000 0.920 73 K CB 0.778 33.050 32.500 -0.381 0.000 1.160 73 K HN 0.382 nan 8.250 nan 0.000 0.451 74 M N 3.820 123.315 119.600 -0.176 0.000 2.111 74 M HA 0.095 5.614 4.480 1.732 0.000 0.351 74 M C 0.951 177.242 176.300 -0.016 0.000 1.214 74 M CA 0.089 55.372 55.300 -0.028 0.000 1.120 74 M CB 0.612 33.230 32.600 0.029 0.000 1.443 74 M HN 0.701 nan 8.290 nan 0.000 0.429 75 E N 2.598 122.816 120.200 0.031 0.000 2.021 75 E HA -0.243 5.146 4.350 1.732 0.000 0.200 75 E C 1.429 178.040 176.600 0.019 0.000 1.015 75 E CA 1.906 58.324 56.400 0.030 0.000 0.824 75 E CB 0.257 29.996 29.700 0.066 0.000 0.762 75 E HN 0.759 nan 8.360 nan 0.000 0.454 76 E N -0.664 119.556 120.200 0.033 0.000 2.106 76 E HA -0.155 5.235 4.350 1.732 0.000 0.192 76 E C 1.745 178.353 176.600 0.013 0.000 0.984 76 E CA 0.828 57.243 56.400 0.025 0.000 0.806 76 E CB -0.051 29.671 29.700 0.036 0.000 0.750 76 E HN 0.307 nan 8.360 nan 0.000 0.458 77 A N 0.180 123.007 122.820 0.012 0.000 2.119 77 A HA -0.067 5.292 4.320 1.732 0.000 0.216 77 A C 0.789 178.354 177.584 -0.032 0.000 1.152 77 A CA 0.587 52.624 52.037 -0.001 0.000 0.708 77 A CB -0.073 18.936 19.000 0.015 0.000 0.805 77 A HN 0.379 nan 8.150 nan 0.000 0.460 78 Q N -2.026 117.749 119.800 -0.042 0.000 2.468 78 Q HA -0.216 5.163 4.340 1.732 0.000 0.289 78 Q C -0.102 175.829 176.000 -0.114 0.000 1.299 78 Q CA 1.058 56.822 55.803 -0.066 0.000 0.838 78 Q CB -1.256 27.453 28.738 -0.049 0.000 1.195 78 Q HN 0.700 nan 8.270 nan 0.000 0.456 79 R N -0.454 119.946 120.500 -0.166 0.000 2.651 79 R HA 0.644 6.024 4.340 1.732 0.000 0.278 79 R C -1.466 174.577 176.300 -0.428 0.000 1.010 79 R CA -0.302 55.616 56.100 -0.304 0.000 0.896 79 R CB 2.127 32.213 30.300 -0.356 0.000 1.211 79 R HN 0.038 nan 8.270 nan 0.000 0.456 80 S N 2.143 117.544 115.700 -0.497 0.000 2.536 80 S HA 0.678 6.187 4.470 1.732 0.000 0.298 80 S C -1.707 172.565 174.600 -0.546 0.000 1.083 80 S CA -0.464 57.470 58.200 -0.443 0.000 0.995 80 S CB 0.863 63.919 63.200 -0.240 0.000 1.058 80 S HN 0.443 nan 8.310 nan 0.000 0.488 81 Y N 0.620 120.873 120.300 -0.079 0.000 2.553 81 Y HA 0.604 6.196 4.550 1.738 0.000 0.347 81 Y C -0.416 175.444 175.900 -0.067 0.000 1.019 81 Y CA -0.942 57.132 58.100 -0.044 0.000 1.032 81 Y CB 1.114 39.575 38.460 0.002 0.000 1.284 81 Y HN 0.416 nan 8.280 nan 0.000 0.466 82 I N 3.958 124.593 120.570 0.108 0.000 2.355 82 I HA 0.323 5.532 4.170 1.732 0.000 0.288 82 I C -1.075 175.052 176.117 0.017 0.000 0.999 82 I CA -0.439 60.868 61.300 0.012 0.000 1.163 82 I CB 0.924 38.884 38.000 -0.066 0.000 1.316 82 I HN 0.347 nan 8.210 nan 0.000 0.454 83 L N 5.950 127.176 121.223 0.005 0.000 2.272 83 L HA 0.569 5.948 4.340 1.732 0.000 0.289 83 L C 0.059 176.912 176.870 -0.029 0.000 1.032 83 L CA -0.165 54.671 54.840 -0.006 0.000 0.810 83 L CB 1.580 43.632 42.059 -0.012 0.000 1.205 83 L HN 0.529 nan 8.230 nan 0.000 0.422 84 T N 1.562 116.109 114.554 -0.012 0.000 2.887 84 T HA 0.372 5.761 4.350 1.732 0.000 0.292 84 T C -0.724 173.967 174.700 -0.015 0.000 1.087 84 T CA -0.561 61.518 62.100 -0.035 0.000 1.009 84 T CB 1.972 70.804 68.868 -0.060 0.000 1.203 84 T HN 0.701 nan 8.240 nan 0.000 0.518 85 Q N 0.803 120.571 119.800 -0.052 0.000 2.318 85 Q HA 0.593 5.973 4.340 1.732 0.000 0.222 85 Q C 0.438 176.337 176.000 -0.170 0.000 1.003 85 Q CA -0.921 54.854 55.803 -0.047 0.000 0.936 85 Q CB 0.253 28.969 28.738 -0.036 0.000 1.204 85 Q HN 0.732 nan 8.270 nan 0.000 0.524 86 G N 2.227 110.951 108.800 -0.126 0.000 2.354 86 G HA2 0.286 5.285 3.960 1.732 0.000 0.266 86 G HA3 0.286 5.285 3.960 1.732 0.000 0.266 86 G C -2.204 172.519 174.900 -0.295 0.000 1.242 86 G CA -1.023 43.927 45.100 -0.251 0.000 0.923 86 G HN 0.552 nan 8.290 nan 0.000 0.476 87 P HA 0.036 nan 4.420 nan 0.000 0.267 87 P C 0.108 177.303 177.300 -0.174 0.000 1.200 87 P CA 0.034 62.927 63.100 -0.344 0.000 0.772 87 P CB 1.246 32.612 31.700 -0.556 0.000 0.855 88 L N 4.185 125.338 121.223 -0.116 0.000 2.416 88 L HA 0.260 5.639 4.340 1.732 0.000 0.262 88 L C -1.083 175.764 176.870 -0.037 0.000 1.093 88 L CA -2.116 52.683 54.840 -0.067 0.000 0.801 88 L CB 0.432 42.459 42.059 -0.053 0.000 1.191 88 L HN 0.198 nan 8.230 nan 0.000 0.459 89 P HA -0.148 nan 4.420 nan 0.000 0.218 89 P C 0.572 177.877 177.300 0.008 0.000 1.146 89 P CA 1.150 64.255 63.100 0.008 0.000 0.813 89 P CB 0.035 31.738 31.700 0.005 0.000 0.778 90 N N -2.092 116.602 118.700 -0.010 0.000 2.299 90 N HA -0.010 5.770 4.740 1.732 0.000 0.187 90 N C 0.865 176.309 175.510 -0.109 0.000 1.099 90 N CA 1.004 54.039 53.050 -0.026 0.000 0.867 90 N CB -0.926 37.567 38.487 0.011 0.000 0.974 90 N HN 0.151 nan 8.380 nan 0.000 0.477 91 T N -3.862 110.637 114.554 -0.091 0.000 3.085 91 T HA 0.222 5.612 4.350 1.732 0.000 0.264 91 T C 1.517 176.120 174.700 -0.162 0.000 1.019 91 T CA -0.289 61.738 62.100 -0.122 0.000 0.910 91 T CB -0.875 68.032 68.868 0.065 0.000 1.059 91 T HN 0.103 nan 8.240 nan 0.000 0.542 92 C N 1.494 120.716 119.300 -0.131 0.000 2.422 92 C HA 0.177 5.676 4.460 1.732 0.000 0.279 92 C C 3.014 177.849 174.990 -0.258 0.000 1.305 92 C CA 0.809 59.757 59.018 -0.116 0.000 1.757 92 C CB -1.336 26.479 27.740 0.125 0.000 1.962 92 C HN 0.786 nan 8.230 nan 0.000 0.499 93 G N -0.638 108.015 108.800 -0.244 0.000 2.394 93 G HA2 -0.158 4.841 3.960 1.732 0.000 0.215 93 G HA3 -0.158 4.841 3.960 1.732 0.000 0.215 93 G C 1.117 175.949 174.900 -0.113 0.000 1.165 93 G CA 0.620 45.585 45.100 -0.225 0.000 0.784 93 G HN 0.716 nan 8.290 nan 0.000 0.535 94 H N -1.222 117.822 119.070 -0.043 0.000 2.389 94 H HA 0.001 5.595 4.556 1.731 0.000 0.299 94 H C 2.167 177.423 175.328 -0.121 0.000 1.081 94 H CA 0.955 56.964 56.048 -0.066 0.000 1.345 94 H CB -0.102 29.619 29.762 -0.069 0.000 1.393 94 H HN 0.356 nan 8.280 nan 0.000 0.520 95 F N 0.445 120.265 119.950 -0.216 0.000 2.069 95 F HA -0.249 5.318 4.527 1.733 0.000 0.298 95 F C 1.533 177.080 175.800 -0.421 0.000 1.113 95 F CA 1.490 59.228 58.000 -0.436 0.000 1.214 95 F CB -0.430 38.139 39.000 -0.718 0.000 0.978 95 F HN 0.109 nan 8.300 nan 0.000 0.474 96 W N 0.721 121.964 121.300 -0.095 0.000 2.465 96 W HA -0.057 5.644 4.660 1.735 0.000 0.268 96 W C 2.484 178.959 176.519 -0.074 0.000 1.242 96 W CA 0.971 58.246 57.345 -0.116 0.000 1.248 96 W CB -0.396 28.976 29.460 -0.148 0.000 1.118 96 W HN 0.141 nan 8.180 nan 0.000 0.587 97 E N 0.651 120.907 120.200 0.094 0.000 2.106 97 E HA -0.251 5.138 4.350 1.732 0.000 0.192 97 E C 2.131 178.744 176.600 0.022 0.000 0.984 97 E CA 1.279 57.733 56.400 0.090 0.000 0.806 97 E CB -0.268 29.469 29.700 0.061 0.000 0.750 97 E HN 0.301 nan 8.360 nan 0.000 0.458 98 M N 0.278 119.804 119.600 -0.123 0.000 2.117 98 M HA -0.151 5.368 4.480 1.732 0.000 0.262 98 M C 2.075 178.257 176.300 -0.198 0.000 1.065 98 M CA 1.215 56.383 55.300 -0.220 0.000 1.114 98 M CB 0.071 32.469 32.600 -0.336 0.000 1.361 98 M HN 0.032 nan 8.290 nan 0.000 0.408 99 V N 0.001 119.784 119.914 -0.219 0.000 2.332 99 V HA -0.317 4.842 4.120 1.732 0.000 0.248 99 V C 2.113 178.221 176.094 0.024 0.000 1.055 99 V CA 2.128 64.358 62.300 -0.118 0.000 1.038 99 V CB -1.004 30.801 31.823 -0.030 0.000 0.651 99 V HN 0.751 nan 8.190 nan 0.000 0.450 100 W N 1.114 122.410 121.300 -0.007 0.000 2.378 100 W HA -0.145 5.553 4.660 1.731 0.000 0.313 100 W C 2.366 178.877 176.519 -0.013 0.000 1.197 100 W CA 1.970 59.327 57.345 0.018 0.000 1.304 100 W CB -0.172 29.313 29.460 0.041 0.000 1.148 100 W HN 0.347 nan 8.180 nan 0.000 0.494 101 E N -0.289 119.956 120.200 0.076 0.000 2.153 101 E HA -0.239 5.150 4.350 1.732 0.000 0.194 101 E C 1.931 178.476 176.600 -0.091 0.000 0.988 101 E CA 1.036 57.418 56.400 -0.030 0.000 0.811 101 E CB -0.201 29.357 29.700 -0.237 0.000 0.746 101 E HN 0.188 nan 8.360 nan 0.000 0.466 102 Q N 0.208 119.935 119.800 -0.122 0.000 2.403 102 Q HA 0.053 5.432 4.340 1.732 0.000 0.203 102 Q C -0.099 175.836 176.000 -0.108 0.000 0.932 102 Q CA 0.228 55.967 55.803 -0.106 0.000 0.945 102 Q CB 0.380 29.045 28.738 -0.122 0.000 1.045 102 Q HN 0.197 nan 8.270 nan 0.000 0.511 103 K N 0.291 120.595 120.400 -0.159 0.000 3.071 103 K HA -0.118 5.241 4.320 1.732 0.000 0.265 103 K C -0.472 176.063 176.600 -0.109 0.000 1.060 103 K CA 0.380 56.558 56.287 -0.182 0.000 0.767 103 K CB -1.938 30.476 32.500 -0.143 0.000 1.241 103 K HN 0.061 nan 8.250 nan 0.000 0.486 104 S N 0.328 115.968 115.700 -0.100 0.000 2.576 104 S HA 0.149 5.659 4.470 1.732 0.000 0.276 104 S C 1.206 175.762 174.600 -0.074 0.000 1.339 104 S CA -0.689 57.470 58.200 -0.068 0.000 1.039 104 S CB 1.583 64.742 63.200 -0.069 0.000 0.902 104 S HN 0.329 nan 8.310 nan 0.000 0.516 105 R N 0.576 121.013 120.500 -0.106 0.000 2.419 105 R HA 0.204 5.583 4.340 1.732 0.000 0.235 105 R C 0.433 176.724 176.300 -0.016 0.000 0.899 105 R CA 0.134 56.135 56.100 -0.165 0.000 1.048 105 R CB 0.527 30.495 30.300 -0.553 0.000 1.182 105 R HN 0.741 nan 8.270 nan 0.000 0.544 106 G N 0.321 109.153 108.800 0.054 0.000 2.620 106 G HA2 0.496 5.495 3.960 1.732 0.000 0.301 106 G HA3 0.496 5.495 3.960 1.732 0.000 0.301 106 G C -1.629 173.381 174.900 0.182 0.000 1.347 106 G CA -0.281 44.924 45.100 0.176 0.000 0.971 106 G HN -0.047 nan 8.290 nan 0.000 0.488 107 V N 1.555 121.623 119.914 0.256 0.000 2.443 107 V HA 0.408 5.567 4.120 1.732 0.000 0.293 107 V C -0.286 175.889 176.094 0.136 0.000 1.021 107 V CA -0.706 61.733 62.300 0.231 0.000 0.848 107 V CB 1.640 33.709 31.823 0.409 0.000 0.998 107 V HN 0.584 nan 8.190 nan 0.000 0.424 108 V N 6.229 126.160 119.914 0.028 0.000 2.333 108 V HA 0.441 5.600 4.120 1.732 0.000 0.274 108 V C 0.029 175.956 176.094 -0.278 0.000 1.028 108 V CA -0.235 62.001 62.300 -0.106 0.000 0.851 108 V CB 1.327 32.958 31.823 -0.319 0.000 1.000 108 V HN 0.907 nan 8.190 nan 0.000 0.456 109 M N 5.897 125.289 119.600 -0.346 0.000 2.101 109 M HA 0.483 6.002 4.480 1.732 0.000 0.340 109 M C -0.306 175.819 176.300 -0.292 0.000 1.057 109 M CA -0.400 54.546 55.300 -0.590 0.000 0.984 109 M CB 1.060 33.262 32.600 -0.663 0.000 1.560 109 M HN 0.571 nan 8.290 nan 0.000 0.435 110 L N 4.148 125.143 121.223 -0.381 0.000 2.769 110 L HA 0.292 5.671 4.340 1.732 0.000 0.240 110 L C 0.016 176.763 176.870 -0.206 0.000 1.163 110 L CA -0.253 54.418 54.840 -0.282 0.000 0.962 110 L CB -0.676 41.039 42.059 -0.574 0.000 1.258 110 L HN 0.751 nan 8.230 nan 0.000 0.513 111 N N -1.069 117.571 118.700 -0.100 0.000 3.167 111 N HA 0.584 6.363 4.740 1.732 0.000 0.323 111 N C -0.572 175.079 175.510 0.236 0.000 1.478 111 N CA -1.007 52.053 53.050 0.016 0.000 0.753 111 N CB 1.277 39.743 38.487 -0.035 0.000 1.721 111 N HN -0.136 nan 8.380 nan 0.000 0.618 112 R N -0.642 119.991 120.500 0.221 0.000 2.854 112 R HA 0.433 5.812 4.340 1.732 0.000 0.271 112 R C 0.478 176.916 176.300 0.230 0.000 0.996 112 R CA -0.956 55.323 56.100 0.299 0.000 0.961 112 R CB 1.925 32.354 30.300 0.216 0.000 1.182 112 R HN 0.391 nan 8.270 nan 0.000 0.479 113 V N 1.134 121.195 119.914 0.246 0.000 2.343 113 V HA -0.141 5.019 4.120 1.732 0.000 0.247 113 V C 1.000 177.163 176.094 0.115 0.000 1.051 113 V CA 1.616 64.019 62.300 0.171 0.000 1.036 113 V CB -0.190 31.705 31.823 0.120 0.000 0.654 113 V HN 0.615 nan 8.190 nan 0.000 0.451 114 M N 0.271 119.935 119.600 0.107 0.000 2.142 114 M HA 0.421 5.940 4.480 1.732 0.000 0.299 114 M C -1.289 175.063 176.300 0.086 0.000 0.960 114 M CA -0.154 55.196 55.300 0.082 0.000 0.920 114 M CB 1.584 34.221 32.600 0.061 0.000 1.541 114 M HN 0.174 nan 8.290 nan 0.000 0.429 115 E N 4.441 124.692 120.200 0.084 0.000 2.234 115 E HA 0.352 5.741 4.350 1.732 0.000 0.266 115 E C -0.914 175.732 176.600 0.077 0.000 0.877 115 E CA -0.781 55.667 56.400 0.081 0.000 0.758 115 E CB 1.694 31.442 29.700 0.080 0.000 1.170 115 E HN 0.608 nan 8.360 nan 0.000 0.415 116 K N 1.401 121.843 120.400 0.070 0.000 3.148 116 K HA -0.266 5.093 4.320 1.732 0.000 0.267 116 K C 0.588 177.222 176.600 0.057 0.000 0.996 116 K CA 0.595 56.920 56.287 0.063 0.000 0.737 116 K CB -1.613 30.930 32.500 0.072 0.000 1.308 116 K HN 1.138 nan 8.250 nan 0.000 0.470 117 G N -0.471 108.360 108.800 0.051 0.000 2.175 117 G HA2 -0.364 4.635 3.960 1.732 0.000 0.265 117 G HA3 -0.364 4.635 3.960 1.732 0.000 0.265 117 G C -0.052 174.875 174.900 0.046 0.000 0.979 117 G CA 0.752 45.878 45.100 0.044 0.000 0.663 117 G HN 0.608 nan 8.290 nan 0.000 0.533 118 S N -0.958 114.776 115.700 0.056 0.000 2.542 118 S HA 0.728 6.237 4.470 1.732 0.000 0.293 118 S C 0.186 174.823 174.600 0.062 0.000 1.089 118 S CA -0.858 57.377 58.200 0.059 0.000 0.961 118 S CB 0.985 64.229 63.200 0.074 0.000 1.062 118 S HN 0.567 nan 8.310 nan 0.000 0.483 119 L N 4.805 126.058 121.223 0.050 0.000 2.433 119 L HA 0.350 5.729 4.340 1.732 0.000 0.275 119 L C 1.013 177.915 176.870 0.053 0.000 1.128 119 L CA -0.261 54.606 54.840 0.045 0.000 0.875 119 L CB 0.446 42.520 42.059 0.025 0.000 1.171 119 L HN 0.628 nan 8.230 nan 0.000 0.463 120 K N 1.682 122.126 120.400 0.072 0.000 2.367 120 K HA 0.228 5.587 4.320 1.732 0.000 0.195 120 K C -0.205 176.437 176.600 0.070 0.000 1.060 120 K CA 0.242 56.581 56.287 0.087 0.000 1.022 120 K CB 0.691 33.257 32.500 0.111 0.000 0.894 120 K HN 0.592 nan 8.250 nan 0.000 0.540 121 C N 0.450 119.796 119.300 0.078 0.000 3.181 121 C HA 0.685 6.184 4.460 1.732 0.000 0.362 121 C C -0.733 174.315 174.990 0.097 0.000 1.125 121 C CA -0.962 58.111 59.018 0.091 0.000 1.265 121 C CB 0.928 28.785 27.740 0.194 0.000 1.632 121 C HN 0.464 nan 8.230 nan 0.000 0.525 122 A N 3.037 125.905 122.820 0.080 0.000 2.313 122 A HA 0.545 5.904 4.320 1.732 0.000 0.261 122 A C 0.050 177.704 177.584 0.117 0.000 1.090 122 A CA 0.041 52.122 52.037 0.074 0.000 0.807 122 A CB 0.249 19.281 19.000 0.054 0.000 1.055 122 A HN 0.947 nan 8.150 nan 0.000 0.492 123 Q N 0.869 120.657 119.800 -0.021 0.000 2.844 123 Q HA 0.258 5.637 4.340 1.732 0.000 0.235 123 Q C -0.080 175.850 176.000 -0.118 0.000 1.336 123 Q CA 0.143 55.790 55.803 -0.260 0.000 1.026 123 Q CB -0.677 27.865 28.738 -0.327 0.000 1.513 123 Q HN 0.714 nan 8.270 nan 0.000 0.577 124 Y N 0.430 120.779 120.300 0.083 0.000 2.583 124 Y HA 0.217 5.804 4.550 1.728 0.000 0.293 124 Y C -0.346 175.915 175.900 0.601 0.000 1.157 124 Y CA -0.893 57.395 58.100 0.314 0.000 1.315 124 Y CB -0.369 38.153 38.460 0.102 0.000 1.021 124 Y HN 0.390 nan 8.280 nan 0.000 0.536 125 W N 0.769 122.013 121.300 -0.094 0.000 2.864 125 W HA 0.764 6.460 4.660 1.726 0.000 0.343 125 W C -3.158 173.313 176.519 -0.081 0.000 1.109 125 W CA -3.162 54.149 57.345 -0.057 0.000 1.192 125 W CB 0.955 30.245 29.460 -0.283 0.000 1.426 125 W HN -0.339 nan 8.180 nan 0.000 0.529 126 P HA 0.113 nan 4.420 nan 0.000 0.280 126 P C -0.271 176.931 177.300 -0.163 0.000 1.244 126 P CA 0.177 63.179 63.100 -0.163 0.000 0.784 126 P CB 2.027 33.679 31.700 -0.079 0.000 0.913 127 Q N 1.291 120.954 119.800 -0.227 0.000 2.269 127 Q HA 0.024 5.403 4.340 1.732 0.000 0.201 127 Q C 0.280 176.252 176.000 -0.045 0.000 0.946 127 Q CA 1.069 56.791 55.803 -0.134 0.000 0.877 127 Q CB 0.162 28.794 28.738 -0.176 0.000 0.963 127 Q HN 0.486 nan 8.270 nan 0.000 0.472 128 K N 0.770 121.135 120.400 -0.059 0.000 2.270 128 K HA 0.095 5.455 4.320 1.732 0.000 0.255 128 K C 0.393 176.972 176.600 -0.035 0.000 0.936 128 K CA -0.311 55.953 56.287 -0.038 0.000 0.809 128 K CB 1.449 33.921 32.500 -0.047 0.000 1.131 128 K HN 0.009 nan 8.250 nan 0.000 0.427 129 E N 2.028 122.215 120.200 -0.022 0.000 2.268 129 E HA -0.198 5.191 4.350 1.732 0.000 0.195 129 E C 0.103 176.684 176.600 -0.033 0.000 0.995 129 E CA 1.417 57.804 56.400 -0.022 0.000 0.836 129 E CB 0.099 29.791 29.700 -0.013 0.000 0.763 129 E HN 0.572 nan 8.360 nan 0.000 0.491 130 E N 0.886 121.064 120.200 -0.036 0.000 2.442 130 E HA 0.063 5.453 4.350 1.732 0.000 0.195 130 E C 0.329 176.898 176.600 -0.052 0.000 1.030 130 E CA 0.462 56.838 56.400 -0.040 0.000 0.869 130 E CB 0.204 29.883 29.700 -0.035 0.000 0.857 130 E HN -0.024 nan 8.360 nan 0.000 0.505 131 K N 2.277 122.641 120.400 -0.060 0.000 2.432 131 K HA 0.184 5.543 4.320 1.732 0.000 0.226 131 K C -0.790 175.754 176.600 -0.093 0.000 1.057 131 K CA -0.202 56.039 56.287 -0.078 0.000 1.034 131 K CB 0.783 33.234 32.500 -0.082 0.000 1.561 131 K HN 0.090 nan 8.250 nan 0.000 0.492 132 E N 1.321 121.462 120.200 -0.097 0.000 2.371 132 E HA 0.257 5.646 4.350 1.732 0.000 0.257 132 E C 0.101 176.598 176.600 -0.172 0.000 1.134 132 E CA -0.055 56.274 56.400 -0.118 0.000 0.919 132 E CB 0.712 30.347 29.700 -0.108 0.000 1.025 132 E HN 0.244 nan 8.360 nan 0.000 0.438 133 M N 1.385 120.846 119.600 -0.231 0.000 2.364 133 M HA 0.449 5.968 4.480 1.732 0.000 0.334 133 M C -0.752 175.215 176.300 -0.555 0.000 1.107 133 M CA -0.377 54.676 55.300 -0.412 0.000 0.988 133 M CB 1.252 33.570 32.600 -0.471 0.000 1.673 133 M HN 0.333 nan 8.290 nan 0.000 0.441 134 I N 2.805 123.016 120.570 -0.599 0.000 2.418 134 I HA 0.346 5.555 4.170 1.732 0.000 0.287 134 I C -1.312 174.456 176.117 -0.582 0.000 1.008 134 I CA -0.414 60.605 61.300 -0.468 0.000 1.104 134 I CB 1.415 39.277 38.000 -0.230 0.000 1.264 134 I HN 0.565 nan 8.210 nan 0.000 0.438 135 F N 5.314 125.251 119.950 -0.023 0.000 2.303 135 F HA 0.287 5.853 4.527 1.732 0.000 0.368 135 F C 1.522 177.315 175.800 -0.012 0.000 1.105 135 F CA -0.387 57.614 58.000 0.001 0.000 1.153 135 F CB 0.554 39.581 39.000 0.045 0.000 1.362 135 F HN 0.543 nan 8.300 nan 0.000 0.511 136 E N 1.621 121.864 120.200 0.072 0.000 2.118 136 E HA -0.240 5.149 4.350 1.732 0.000 0.195 136 E C 1.711 178.348 176.600 0.061 0.000 0.992 136 E CA 1.674 58.099 56.400 0.040 0.000 0.804 136 E CB 0.139 29.844 29.700 0.009 0.000 0.741 136 E HN 0.747 nan 8.360 nan 0.000 0.458 137 D N -0.503 119.948 120.400 0.084 0.000 2.117 137 D HA -0.149 5.531 4.640 1.732 0.000 0.197 137 D C 1.779 178.129 176.300 0.083 0.000 0.987 137 D CA 1.928 55.974 54.000 0.076 0.000 0.829 137 D CB -0.647 40.194 40.800 0.067 0.000 0.961 137 D HN 0.206 nan 8.370 nan 0.000 0.460 138 T N -3.753 110.862 114.554 0.102 0.000 3.054 138 T HA 0.110 5.499 4.350 1.732 0.000 0.255 138 T C 0.650 175.378 174.700 0.046 0.000 1.035 138 T CA -0.006 62.144 62.100 0.083 0.000 0.941 138 T CB -0.710 68.215 68.868 0.094 0.000 1.026 138 T HN 0.330 nan 8.240 nan 0.000 0.533 139 N N 0.837 119.568 118.700 0.051 0.000 2.738 139 N HA -0.124 5.655 4.740 1.732 0.000 0.249 139 N C -1.084 174.413 175.510 -0.023 0.000 1.047 139 N CA 0.074 53.128 53.050 0.006 0.000 0.707 139 N CB -1.017 37.457 38.487 -0.023 0.000 0.937 139 N HN 0.547 nan 8.380 nan 0.000 0.545 140 L N 0.485 121.743 121.223 0.059 0.000 2.354 140 L HA 0.529 5.908 4.340 1.732 0.000 0.269 140 L C 0.069 176.998 176.870 0.100 0.000 1.005 140 L CA -0.725 54.148 54.840 0.054 0.000 0.819 140 L CB 2.074 44.206 42.059 0.122 0.000 1.311 140 L HN 0.040 nan 8.230 nan 0.000 0.423 141 K N 2.297 122.699 120.400 0.002 0.000 2.324 141 K HA 0.688 6.048 4.320 1.732 0.000 0.253 141 K C -1.909 174.654 176.600 -0.062 0.000 0.932 141 K CA -0.678 55.578 56.287 -0.052 0.000 0.799 141 K CB 2.198 34.649 32.500 -0.081 0.000 1.154 141 K HN 0.404 nan 8.250 nan 0.000 0.425 142 L N 2.693 123.858 121.223 -0.097 0.000 2.409 142 L HA 0.529 5.908 4.340 1.732 0.000 0.272 142 L C -1.480 175.321 176.870 -0.115 0.000 0.980 142 L CA 0.097 54.855 54.840 -0.137 0.000 0.826 142 L CB 2.332 44.286 42.059 -0.175 0.000 1.268 142 L HN 0.694 nan 8.230 nan 0.000 0.407 143 T N 4.794 119.293 114.554 -0.093 0.000 2.886 143 T HA 0.481 5.870 4.350 1.732 0.000 0.292 143 T C -1.060 173.618 174.700 -0.036 0.000 1.012 143 T CA -0.444 61.619 62.100 -0.061 0.000 0.982 143 T CB 1.655 70.493 68.868 -0.050 0.000 1.018 143 T HN 0.510 nan 8.240 nan 0.000 0.451 144 L N 4.390 125.604 121.223 -0.014 0.000 2.281 144 L HA 0.375 5.754 4.340 1.732 0.000 0.285 144 L C 0.535 177.406 176.870 0.001 0.000 1.074 144 L CA -0.099 54.749 54.840 0.013 0.000 0.817 144 L CB -0.080 42.004 42.059 0.042 0.000 1.168 144 L HN 0.606 nan 8.230 nan 0.000 0.434 145 I N 2.244 122.815 120.570 0.002 0.000 2.556 145 I HA 0.166 5.375 4.170 1.732 0.000 0.251 145 I C 0.822 176.939 176.117 0.000 0.000 1.105 145 I CA 1.043 62.342 61.300 -0.002 0.000 1.436 145 I CB -0.892 37.106 38.000 -0.003 0.000 1.139 145 I HN 0.789 nan 8.210 nan 0.000 0.438 146 S N 0.722 116.423 115.700 0.002 0.000 2.611 146 S HA 0.577 6.086 4.470 1.732 0.000 0.268 146 S C -1.115 173.485 174.600 0.001 0.000 1.156 146 S CA -0.873 57.327 58.200 0.000 0.000 0.817 146 S CB 2.544 65.741 63.200 -0.006 0.000 1.122 146 S HN 0.322 nan 8.310 nan 0.000 0.466 147 E N 0.061 120.261 120.200 -0.001 0.000 2.343 147 E HA 0.602 5.991 4.350 1.732 0.000 0.278 147 E C -2.159 174.426 176.600 -0.025 0.000 0.910 147 E CA -0.746 55.651 56.400 -0.005 0.000 0.757 147 E CB 1.939 31.655 29.700 0.028 0.000 1.218 147 E HN 0.449 nan 8.360 nan 0.000 0.435 148 D N 3.128 123.499 120.400 -0.048 0.000 2.454 148 D HA 0.327 6.007 4.640 1.732 0.000 0.247 148 D C -1.027 175.195 176.300 -0.129 0.000 1.129 148 D CA -0.452 53.504 54.000 -0.074 0.000 0.877 148 D CB 0.774 41.533 40.800 -0.067 0.000 1.082 148 D HN 0.483 nan 8.370 nan 0.000 0.537 149 I N 4.017 124.515 120.570 -0.120 0.000 2.325 149 I HA 0.263 5.472 4.170 1.732 0.000 0.291 149 I C 0.839 176.825 176.117 -0.218 0.000 1.019 149 I CA -0.591 60.614 61.300 -0.159 0.000 1.302 149 I CB 0.760 38.709 38.000 -0.086 0.000 1.401 149 I HN 0.041 nan 8.210 nan 0.000 0.485 150 K N 3.106 123.285 120.400 -0.369 0.000 2.380 150 K HA 0.396 5.755 4.320 1.732 0.000 0.243 150 K C 1.132 177.593 176.600 -0.232 0.000 1.071 150 K CA -0.458 55.602 56.287 -0.378 0.000 0.942 150 K CB 1.088 33.127 32.500 -0.768 0.000 1.324 150 K HN 0.575 nan 8.250 nan 0.000 0.517 151 S N -0.507 115.138 115.700 -0.091 0.000 2.387 151 S HA -0.155 5.354 4.470 1.732 0.000 0.226 151 S C 1.701 176.369 174.600 0.112 0.000 1.026 151 S CA 1.381 59.613 58.200 0.053 0.000 0.972 151 S CB -0.452 62.842 63.200 0.157 0.000 0.814 151 S HN 0.685 nan 8.310 nan 0.000 0.477 152 Y N -0.050 120.228 120.300 -0.038 0.000 2.527 152 Y HA 0.567 6.154 4.550 1.728 0.000 0.247 152 Y C 0.212 176.064 175.900 -0.080 0.000 1.138 152 Y CA -1.548 56.521 58.100 -0.051 0.000 1.228 152 Y CB -0.007 38.415 38.460 -0.063 0.000 1.252 152 Y HN 0.400 nan 8.280 nan 0.000 0.531 153 Y N -1.418 118.552 120.300 -0.551 0.000 2.625 153 Y HA 0.849 6.437 4.550 1.730 0.000 0.338 153 Y C -1.376 174.408 175.900 -0.192 0.000 1.123 153 Y CA -1.533 56.320 58.100 -0.413 0.000 1.046 153 Y CB 1.619 39.779 38.460 -0.501 0.000 1.299 153 Y HN -0.145 nan 8.280 nan 0.000 0.464 154 T N 2.216 116.754 114.554 -0.027 0.000 2.921 154 T HA 0.549 5.938 4.350 1.732 0.000 0.297 154 T C -1.514 173.229 174.700 0.072 0.000 1.013 154 T CA -0.716 61.344 62.100 -0.067 0.000 0.990 154 T CB 1.701 70.555 68.868 -0.023 0.000 1.023 154 T HN 0.613 nan 8.240 nan 0.000 0.447 155 V N 4.148 124.047 119.914 -0.024 0.000 2.384 155 V HA 0.530 5.689 4.120 1.732 0.000 0.287 155 V C 0.110 176.126 176.094 -0.129 0.000 1.020 155 V CA -0.794 61.423 62.300 -0.139 0.000 0.850 155 V CB 1.235 32.977 31.823 -0.134 0.000 0.987 155 V HN 0.692 nan 8.190 nan 0.000 0.436 156 R N 3.189 123.607 120.500 -0.137 0.000 2.664 156 R HA 0.576 5.955 4.340 1.732 0.000 0.286 156 R C -0.701 175.549 176.300 -0.083 0.000 0.967 156 R CA -0.729 55.336 56.100 -0.058 0.000 0.933 156 R CB 2.264 32.569 30.300 0.009 0.000 1.146 156 R HN 0.662 nan 8.270 nan 0.000 0.468 157 Q N 3.127 122.901 119.800 -0.044 0.000 2.348 157 Q HA 0.399 5.779 4.340 1.732 0.000 0.265 157 Q C -1.299 174.695 176.000 -0.009 0.000 0.998 157 Q CA -0.401 55.382 55.803 -0.033 0.000 0.831 157 Q CB 1.000 29.722 28.738 -0.027 0.000 1.251 157 Q HN 0.465 nan 8.270 nan 0.000 0.456 158 L N 2.130 123.353 121.223 -0.000 0.000 2.319 158 L HA 0.596 5.975 4.340 1.732 0.000 0.267 158 L C -0.430 176.435 176.870 -0.008 0.000 1.011 158 L CA -0.802 54.033 54.840 -0.008 0.000 0.818 158 L CB 2.127 44.175 42.059 -0.019 0.000 1.316 158 L HN 0.576 nan 8.230 nan 0.000 0.432 159 E N 2.041 122.225 120.200 -0.027 0.000 2.182 159 E HA 0.389 5.778 4.350 1.732 0.000 0.258 159 E C -1.743 174.839 176.600 -0.030 0.000 0.879 159 E CA -0.796 55.600 56.400 -0.006 0.000 0.754 159 E CB 1.964 31.664 29.700 -0.000 0.000 1.162 159 E HN 0.335 nan 8.360 nan 0.000 0.419 160 L N 4.239 125.476 121.223 0.023 0.000 2.282 160 L HA 0.443 5.822 4.340 1.732 0.000 0.288 160 L C -0.848 176.094 176.870 0.119 0.000 1.033 160 L CA -0.112 54.748 54.840 0.035 0.000 0.807 160 L CB 1.477 43.609 42.059 0.121 0.000 1.209 160 L HN 0.587 nan 8.230 nan 0.000 0.423 161 E N 3.746 123.935 120.200 -0.017 0.000 2.210 161 E HA 0.247 5.636 4.350 1.732 0.000 0.266 161 E C -1.188 175.229 176.600 -0.305 0.000 0.883 161 E CA -0.753 55.586 56.400 -0.102 0.000 0.761 161 E CB 1.192 30.855 29.700 -0.062 0.000 1.156 161 E HN 0.612 nan 8.360 nan 0.000 0.412 162 N N 5.290 123.638 118.700 -0.586 0.000 2.437 162 N HA 0.107 5.886 4.740 1.732 0.000 0.243 162 N C 0.701 176.017 175.510 -0.323 0.000 1.041 162 N CA 0.016 52.650 53.050 -0.694 0.000 0.940 162 N CB 0.764 38.521 38.487 -1.217 0.000 1.133 162 N HN 0.649 nan 8.380 nan 0.000 0.506 163 L N 2.147 123.243 121.223 -0.212 0.000 2.291 163 L HA -0.067 5.312 4.340 1.732 0.000 0.214 163 L C 1.808 178.620 176.870 -0.096 0.000 1.120 163 L CA 0.813 55.580 54.840 -0.121 0.000 0.799 163 L CB -0.200 41.807 42.059 -0.086 0.000 0.925 163 L HN 0.467 nan 8.230 nan 0.000 0.446 164 T N -1.497 112.990 114.554 -0.113 0.000 2.851 164 T HA -0.113 5.276 4.350 1.732 0.000 0.262 164 T C 1.897 176.566 174.700 -0.051 0.000 1.043 164 T CA 1.824 63.883 62.100 -0.070 0.000 1.140 164 T CB -0.137 68.694 68.868 -0.063 0.000 0.872 164 T HN 0.501 nan 8.240 nan 0.000 0.446 165 T N -0.876 113.635 114.554 -0.071 0.000 3.044 165 T HA 0.171 5.560 4.350 1.732 0.000 0.250 165 T C 0.919 175.617 174.700 -0.002 0.000 1.081 165 T CA 0.110 62.201 62.100 -0.014 0.000 1.040 165 T CB -0.144 68.746 68.868 0.038 0.000 0.962 165 T HN 0.409 nan 8.240 nan 0.000 0.506 166 Q N 0.252 120.029 119.800 -0.038 0.000 2.416 166 Q HA -0.168 5.212 4.340 1.732 0.000 0.235 166 Q C -0.538 175.475 176.000 0.021 0.000 0.773 166 Q CA 1.019 56.811 55.803 -0.018 0.000 1.286 166 Q CB -1.758 26.979 28.738 -0.002 0.000 1.556 166 Q HN 0.740 nan 8.270 nan 0.000 0.650 167 E N 0.158 120.392 120.200 0.056 0.000 2.349 167 E HA 0.410 5.799 4.350 1.732 0.000 0.262 167 E C -0.193 176.535 176.600 0.213 0.000 1.088 167 E CA 0.047 56.557 56.400 0.185 0.000 0.899 167 E CB 1.153 31.087 29.700 0.389 0.000 1.044 167 E HN -0.062 nan 8.360 nan 0.000 0.420 168 T N 1.573 116.279 114.554 0.255 0.000 2.893 168 T HA 0.502 5.891 4.350 1.732 0.000 0.293 168 T C -0.725 174.118 174.700 0.239 0.000 1.027 168 T CA -0.711 61.523 62.100 0.225 0.000 0.988 168 T CB 1.078 70.012 68.868 0.109 0.000 1.043 168 T HN 0.292 nan 8.240 nan 0.000 0.461 169 R N 1.247 121.892 120.500 0.242 0.000 2.698 169 R HA 0.408 5.787 4.340 1.732 0.000 0.275 169 R C -1.069 175.289 176.300 0.097 0.000 1.001 169 R CA -0.882 55.298 56.100 0.134 0.000 0.896 169 R CB 2.451 32.791 30.300 0.067 0.000 1.218 169 R HN 0.588 nan 8.270 nan 0.000 0.462 170 E N 3.435 123.666 120.200 0.050 0.000 2.174 170 E HA 0.282 5.671 4.350 1.732 0.000 0.282 170 E C -0.730 175.888 176.600 0.031 0.000 0.992 170 E CA -0.528 55.893 56.400 0.035 0.000 0.803 170 E CB 0.825 30.538 29.700 0.021 0.000 1.090 170 E HN 0.276 nan 8.360 nan 0.000 0.396 171 I N 5.643 126.247 120.570 0.055 0.000 2.465 171 I HA 0.288 5.497 4.170 1.732 0.000 0.291 171 I C -0.242 175.921 176.117 0.075 0.000 1.014 171 I CA -0.779 60.580 61.300 0.098 0.000 1.093 171 I CB 1.283 39.419 38.000 0.226 0.000 1.267 171 I HN 0.571 nan 8.210 nan 0.000 0.431 172 L N 5.401 126.657 121.223 0.054 0.000 2.289 172 L HA 0.406 5.785 4.340 1.732 0.000 0.285 172 L C 0.107 176.947 176.870 -0.050 0.000 1.049 172 L CA -0.469 54.327 54.840 -0.073 0.000 0.804 172 L CB 1.078 43.059 42.059 -0.130 0.000 1.195 172 L HN 0.529 nan 8.230 nan 0.000 0.428 173 H N 4.009 122.894 119.070 -0.308 0.000 2.595 173 H HA 0.339 5.934 4.556 1.732 0.000 0.313 173 H C -1.506 173.604 175.328 -0.363 0.000 1.023 173 H CA -0.618 55.302 56.048 -0.212 0.000 1.218 173 H CB 1.024 30.672 29.762 -0.190 0.000 1.403 173 H HN 0.377 nan 8.280 nan 0.000 0.477 174 F N 4.697 124.511 119.950 -0.226 0.000 2.313 174 F HA 0.174 5.739 4.527 1.729 0.000 0.369 174 F C 0.511 176.313 175.800 0.003 0.000 1.109 174 F CA -0.518 57.439 58.000 -0.071 0.000 1.132 174 F CB 0.506 39.404 39.000 -0.171 0.000 1.291 174 F HN 0.539 nan 8.300 nan 0.000 0.496 175 H N 3.770 122.885 119.070 0.075 0.000 2.597 175 H HA 0.217 5.809 4.556 1.727 0.000 0.303 175 H C -1.288 174.157 175.328 0.195 0.000 1.057 175 H CA -0.789 55.272 56.048 0.022 0.000 1.261 175 H CB 0.723 30.435 29.762 -0.083 0.000 1.397 175 H HN 0.673 nan 8.280 nan 0.000 0.461 176 Y N 5.027 125.432 120.300 0.174 0.000 2.425 176 Y HA 0.013 5.608 4.550 1.741 0.000 0.347 176 Y C 1.244 177.164 175.900 0.033 0.000 0.976 176 Y CA -0.175 57.860 58.100 -0.108 0.000 1.190 176 Y CB 0.950 39.166 38.460 -0.406 0.000 1.136 176 Y HN 0.748 nan 8.280 nan 0.000 0.517 177 T N -1.889 112.731 114.554 0.110 0.000 3.065 177 T HA -0.049 5.340 4.350 1.732 0.000 0.252 177 T C 0.962 175.785 174.700 0.205 0.000 1.099 177 T CA 0.755 62.885 62.100 0.051 0.000 1.063 177 T CB -0.171 68.611 68.868 -0.143 0.000 0.948 177 T HN 0.638 nan 8.240 nan 0.000 0.506 178 T N -2.009 112.766 114.554 0.369 0.000 3.269 178 T HA 0.275 5.665 4.350 1.732 0.000 0.269 178 T C -0.701 174.216 174.700 0.362 0.000 0.993 178 T CA -0.860 61.432 62.100 0.321 0.000 0.909 178 T CB -0.473 68.547 68.868 0.254 0.000 1.115 178 T HN 0.378 nan 8.240 nan 0.000 0.543 179 W N 3.715 125.076 121.300 0.100 0.000 2.299 179 W HA 0.519 6.211 4.660 1.720 0.000 0.319 179 W C -3.083 173.377 176.519 -0.099 0.000 1.008 179 W CA -3.428 53.838 57.345 -0.132 0.000 1.384 179 W CB 1.222 30.425 29.460 -0.428 0.000 1.220 179 W HN 0.124 nan 8.180 nan 0.000 0.402 180 P HA 0.022 nan 4.420 nan 0.000 0.272 180 P C -0.136 177.189 177.300 0.041 0.000 1.230 180 P CA 0.230 63.402 63.100 0.121 0.000 0.788 180 P CB 0.788 32.551 31.700 0.105 0.000 0.949 181 D N 2.412 122.808 120.400 -0.005 0.000 2.417 181 D HA -0.042 5.637 4.640 1.732 0.000 0.250 181 D C -0.021 176.291 176.300 0.020 0.000 1.166 181 D CA -0.200 53.723 54.000 -0.129 0.000 0.881 181 D CB -0.201 40.568 40.800 -0.053 0.000 1.164 181 D HN 0.384 nan 8.370 nan 0.000 0.467 182 F N 0.130 120.041 119.950 -0.064 0.000 2.953 182 F HA -0.172 4.334 4.527 -0.035 0.000 0.292 182 F C 1.182 176.970 175.800 -0.020 0.000 0.747 182 F CA 0.987 58.956 58.000 -0.051 0.000 1.222 182 F CB -1.534 37.437 39.000 -0.049 0.000 1.457 182 F HN 0.651 nan 8.300 nan 0.000 0.383 183 G N -0.530 108.337 108.800 0.113 0.000 2.887 183 G HA2 0.769 5.768 3.960 1.732 0.000 0.277 183 G HA3 0.769 5.768 3.960 1.732 0.000 0.277 183 G C -0.527 174.457 174.900 0.140 0.000 1.346 183 G CA -0.120 45.044 45.100 0.105 0.000 1.058 183 G HN 0.668 nan 8.290 nan 0.000 0.535 184 V N -3.179 116.667 119.914 -0.113 0.000 3.074 184 V HA 0.769 5.928 4.120 1.732 0.000 0.314 184 V C -2.751 172.753 176.094 -0.984 0.000 1.117 184 V CA -2.427 59.527 62.300 -0.576 0.000 1.014 184 V CB 1.598 33.085 31.823 -0.559 0.000 1.057 184 V HN 0.526 nan 8.190 nan 0.000 0.438 185 P HA 0.311 nan 4.420 nan 0.000 0.274 185 P C 0.594 177.548 177.300 -0.576 0.000 1.246 185 P CA -0.173 62.230 63.100 -1.161 0.000 0.795 185 P CB 0.619 31.582 31.700 -1.229 0.000 1.006 186 E N -0.307 119.725 120.200 -0.281 0.000 2.085 186 E HA -0.105 5.284 4.350 1.732 0.000 0.194 186 E C 0.413 176.977 176.600 -0.059 0.000 0.994 186 E CA 1.315 57.627 56.400 -0.147 0.000 0.801 186 E CB -0.013 29.609 29.700 -0.131 0.000 0.743 186 E HN 0.546 nan 8.360 nan 0.000 0.453 187 S N -2.152 113.545 115.700 -0.004 0.000 2.565 187 S HA 0.257 5.766 4.470 1.732 0.000 0.269 187 S C -2.661 172.050 174.600 0.185 0.000 1.153 187 S CA -1.344 56.909 58.200 0.087 0.000 0.835 187 S CB 1.897 65.102 63.200 0.010 0.000 1.122 187 S HN -0.307 nan 8.310 nan 0.000 0.462 188 P HA 0.085 nan 4.420 nan 0.000 0.220 188 P C 1.464 178.677 177.300 -0.145 0.000 1.148 188 P CA 1.745 64.776 63.100 -0.115 0.000 0.803 188 P CB -0.096 31.412 31.700 -0.321 0.000 0.782 189 A N -0.121 122.605 122.820 -0.156 0.000 1.968 189 A HA -0.132 5.227 4.320 1.732 0.000 0.217 189 A C 2.288 179.801 177.584 -0.118 0.000 1.169 189 A CA 1.933 53.823 52.037 -0.244 0.000 0.638 189 A CB -1.368 17.627 19.000 -0.008 0.000 0.812 189 A HN 0.321 nan 8.150 nan 0.000 0.446 190 S N -1.240 114.438 115.700 -0.037 0.000 2.414 190 S HA -0.078 5.431 4.470 1.732 0.000 0.227 190 S C 1.794 176.508 174.600 0.190 0.000 1.022 190 S CA 1.088 59.264 58.200 -0.039 0.000 0.958 190 S CB -0.649 62.341 63.200 -0.351 0.000 0.797 190 S HN 0.522 nan 8.310 nan 0.000 0.493 191 F N 2.541 122.540 119.950 0.082 0.000 2.098 191 F HA 0.209 5.776 4.527 1.734 0.000 0.294 191 F C 1.870 177.764 175.800 0.156 0.000 1.107 191 F CA 1.016 59.124 58.000 0.179 0.000 1.234 191 F CB -0.497 38.579 39.000 0.127 0.000 1.002 191 F HN 0.119 nan 8.300 nan 0.000 0.472 192 L N 0.521 121.611 121.223 -0.222 0.000 2.083 192 L HA -0.255 5.124 4.340 1.732 0.000 0.209 192 L C 2.483 179.239 176.870 -0.191 0.000 1.083 192 L CA 1.662 56.242 54.840 -0.433 0.000 0.752 192 L CB -0.944 40.483 42.059 -1.055 0.000 0.899 192 L HN 0.363 nan 8.230 nan 0.000 0.433 193 N N 0.016 118.668 118.700 -0.081 0.000 2.166 193 N HA -0.244 5.535 4.740 1.732 0.000 0.186 193 N C 2.024 177.552 175.510 0.030 0.000 1.019 193 N CA 1.190 54.299 53.050 0.098 0.000 0.856 193 N CB 0.042 38.643 38.487 0.190 0.000 0.993 193 N HN 0.253 nan 8.380 nan 0.000 0.426 194 F N 1.462 121.287 119.950 -0.207 0.000 2.128 194 F HA -0.077 5.494 4.527 1.741 0.000 0.295 194 F C 2.219 177.867 175.800 -0.255 0.000 1.100 194 F CA 0.581 58.364 58.000 -0.361 0.000 1.260 194 F CB -0.566 38.290 39.000 -0.239 0.000 1.009 194 F HN -0.009 nan 8.300 nan 0.000 0.476 195 L N -0.172 120.942 121.223 -0.182 0.000 2.012 195 L HA -0.215 5.164 4.340 1.732 0.000 0.210 195 L C 2.012 178.648 176.870 -0.391 0.000 1.073 195 L CA 2.000 56.633 54.840 -0.345 0.000 0.748 195 L CB -1.243 40.490 42.059 -0.544 0.000 0.891 195 L HN 0.141 nan 8.230 nan 0.000 0.431 196 F N -0.302 119.474 119.950 -0.290 0.000 2.365 196 F HA -0.111 5.454 4.527 1.730 0.000 0.300 196 F C 2.406 178.080 175.800 -0.210 0.000 1.090 196 F CA 1.281 59.151 58.000 -0.217 0.000 1.408 196 F CB -0.421 38.488 39.000 -0.151 0.000 1.060 196 F HN 0.104 nan 8.300 nan 0.000 0.534 197 K N 0.341 120.657 120.400 -0.141 0.000 2.103 197 K HA -0.056 5.303 4.320 1.732 0.000 0.204 197 K C 1.868 178.277 176.600 -0.319 0.000 1.052 197 K CA 1.002 57.199 56.287 -0.150 0.000 0.945 197 K CB -0.359 32.039 32.500 -0.170 0.000 0.722 197 K HN 0.081 nan 8.250 nan 0.000 0.443 198 V N 0.862 120.369 119.914 -0.679 0.000 2.453 198 V HA -0.153 5.006 4.120 1.732 0.000 0.247 198 V C 2.228 178.052 176.094 -0.451 0.000 1.048 198 V CA 1.686 63.417 62.300 -0.949 0.000 1.049 198 V CB -0.459 30.774 31.823 -0.983 0.000 0.672 198 V HN 0.266 nan 8.190 nan 0.000 0.457 199 R N 0.167 120.451 120.500 -0.361 0.000 2.075 199 R HA -0.125 5.255 4.340 1.732 0.000 0.232 199 R C 2.224 178.445 176.300 -0.131 0.000 1.126 199 R CA 1.542 57.482 56.100 -0.267 0.000 0.963 199 R CB -0.237 29.817 30.300 -0.410 0.000 0.858 199 R HN 0.592 nan 8.270 nan 0.000 0.435 200 E N 0.287 120.439 120.200 -0.080 0.000 2.418 200 E HA -0.092 5.297 4.350 1.732 0.000 0.197 200 E C 1.837 178.456 176.600 0.031 0.000 1.026 200 E CA 1.055 57.458 56.400 0.005 0.000 0.862 200 E CB 0.169 29.897 29.700 0.046 0.000 0.799 200 E HN 0.323 nan 8.360 nan 0.000 0.518 201 S N -0.672 115.046 115.700 0.030 0.000 2.428 201 S HA 0.030 5.540 4.470 1.732 0.000 0.230 201 S C 1.773 176.427 174.600 0.089 0.000 1.014 201 S CA 0.678 58.941 58.200 0.105 0.000 0.957 201 S CB 0.212 63.562 63.200 0.251 0.000 0.784 201 S HN 0.345 nan 8.310 nan 0.000 0.499 202 G N 0.133 108.967 108.800 0.058 0.000 2.179 202 G HA2 -0.249 4.750 3.960 1.732 0.000 0.220 202 G HA3 -0.249 4.750 3.960 1.732 0.000 0.220 202 G C 0.920 175.890 174.900 0.118 0.000 0.990 202 G CA 0.404 45.559 45.100 0.091 0.000 0.646 202 G HN 0.535 nan 8.290 nan 0.000 0.517 203 S N -0.111 115.622 115.700 0.054 0.000 2.402 203 S HA 0.099 5.608 4.470 1.732 0.000 0.229 203 S C 2.009 176.629 174.600 0.034 0.000 1.021 203 S CA 1.209 59.423 58.200 0.024 0.000 0.974 203 S CB -0.141 63.095 63.200 0.059 0.000 0.800 203 S HN 0.513 nan 8.310 nan 0.000 0.484 204 L N 1.241 122.465 121.223 0.003 0.000 2.592 204 L HA 0.203 5.582 4.340 1.732 0.000 0.227 204 L C 0.258 177.115 176.870 -0.022 0.000 1.127 204 L CA -0.144 54.678 54.840 -0.028 0.000 0.884 204 L CB -0.315 41.700 42.059 -0.073 0.000 1.065 204 L HN 0.050 nan 8.230 nan 0.000 0.457 205 S N 1.893 117.619 115.700 0.042 0.000 2.549 205 S HA 0.114 5.624 4.470 1.732 0.000 0.279 205 S C -1.131 173.457 174.600 -0.020 0.000 1.321 205 S CA -0.884 57.323 58.200 0.013 0.000 1.054 205 S CB 0.899 64.118 63.200 0.032 0.000 0.899 205 S HN 0.114 nan 8.310 nan 0.000 0.497 206 P HA -0.096 nan 4.420 nan 0.000 0.229 206 P C 0.271 177.506 177.300 -0.108 0.000 1.150 206 P CA 0.857 63.910 63.100 -0.080 0.000 0.765 206 P CB 0.152 31.807 31.700 -0.076 0.000 0.783 207 E N -1.312 118.777 120.200 -0.185 0.000 2.358 207 E HA -0.056 5.333 4.350 1.732 0.000 0.195 207 E C 0.440 176.842 176.600 -0.329 0.000 1.010 207 E CA 0.647 56.879 56.400 -0.279 0.000 0.856 207 E CB -0.464 29.003 29.700 -0.388 0.000 0.795 207 E HN 0.579 nan 8.360 nan 0.000 0.504 208 H N -1.281 117.757 119.070 -0.054 0.000 2.693 208 H HA 0.560 6.155 4.556 1.732 0.000 0.348 208 H C 0.646 175.931 175.328 -0.072 0.000 1.222 208 H CA -0.771 55.240 56.048 -0.061 0.000 1.270 208 H CB 1.194 30.928 29.762 -0.047 0.000 1.798 208 H HN 0.106 nan 8.280 nan 0.000 0.592 209 G N 0.158 109.001 108.800 0.072 0.000 2.621 209 G HA2 0.263 5.262 3.960 1.732 0.000 0.271 209 G HA3 0.263 5.262 3.960 1.732 0.000 0.271 209 G C -2.374 172.512 174.900 -0.023 0.000 1.236 209 G CA -1.206 43.888 45.100 -0.011 0.000 0.958 209 G HN 0.361 nan 8.290 nan 0.000 0.512 210 P HA 0.146 nan 4.420 nan 0.000 0.268 210 P C 0.146 177.424 177.300 -0.036 0.000 1.204 210 P CA -0.415 62.644 63.100 -0.068 0.000 0.768 210 P CB 1.085 32.737 31.700 -0.081 0.000 0.842 211 V N 5.088 125.000 119.914 -0.003 0.000 2.655 211 V HA 0.031 5.190 4.120 1.732 0.000 0.300 211 V C -0.163 175.968 176.094 0.061 0.000 1.044 211 V CA -0.010 62.318 62.300 0.047 0.000 1.095 211 V CB 0.665 32.549 31.823 0.101 0.000 0.952 211 V HN 0.173 nan 8.190 nan 0.000 0.485 212 V N 7.589 127.518 119.914 0.026 0.000 2.406 212 V HA 0.349 5.508 4.120 1.732 0.000 0.272 212 V C -0.046 176.080 176.094 0.054 0.000 1.043 212 V CA -0.261 62.040 62.300 0.003 0.000 0.915 212 V CB 1.317 33.075 31.823 -0.108 0.000 0.988 212 V HN 0.673 nan 8.190 nan 0.000 0.466 213 V N 5.935 125.874 119.914 0.042 0.000 2.448 213 V HA 0.630 5.789 4.120 1.732 0.000 0.295 213 V C -0.386 175.710 176.094 0.004 0.000 1.025 213 V CA -0.574 61.702 62.300 -0.041 0.000 0.859 213 V CB 1.438 33.214 31.823 -0.079 0.000 0.988 213 V HN 1.163 nan 8.190 nan 0.000 0.431 214 H N 2.934 121.930 119.070 -0.124 0.000 2.977 214 H HA 0.977 6.570 4.556 1.729 0.000 0.350 214 H C -0.425 174.799 175.328 -0.173 0.000 1.238 214 H CA 0.004 55.978 56.048 -0.124 0.000 1.124 214 H CB 2.000 31.715 29.762 -0.080 0.000 1.866 214 H HN 0.764 nan 8.280 nan 0.000 0.550 215 A N 0.484 123.274 122.820 -0.049 0.000 4.367 215 A HA 0.495 5.854 4.320 1.732 0.000 0.174 215 A C 1.054 178.682 177.584 0.074 0.000 0.690 215 A CA 0.066 52.023 52.037 -0.134 0.000 0.856 215 A CB 0.218 19.043 19.000 -0.292 0.000 1.848 215 A HN 0.659 nan 8.150 nan 0.000 0.887 216 S N -1.496 114.206 115.700 0.004 0.000 2.356 216 S HA 0.179 5.688 4.470 1.732 0.000 0.219 216 S C 1.719 176.426 174.600 0.178 0.000 1.036 216 S CA 1.879 60.144 58.200 0.109 0.000 0.965 216 S CB -0.295 62.987 63.200 0.137 0.000 0.864 216 S HN 1.349 nan 8.310 nan 0.000 0.471 217 A N -0.617 122.283 122.820 0.133 0.000 2.140 217 A HA 0.549 5.908 4.320 1.732 0.000 0.209 217 A C 1.513 179.119 177.584 0.037 0.000 1.181 217 A CA 0.853 52.986 52.037 0.159 0.000 0.824 217 A CB -0.535 18.513 19.000 0.080 0.000 0.879 217 A HN 1.323 nan 8.150 nan 0.000 0.480 218 G N 0.002 108.785 108.800 -0.028 0.000 2.182 218 G HA2 -0.262 4.737 3.960 1.732 0.000 0.248 218 G HA3 -0.262 4.737 3.960 1.732 0.000 0.248 218 G C 0.620 175.477 174.900 -0.072 0.000 1.042 218 G CA 0.821 45.891 45.100 -0.050 0.000 0.775 218 G HN 1.323 nan 8.290 nan 0.000 0.501 219 I N -4.712 115.798 120.570 -0.099 0.000 4.398 219 I HA 0.472 5.681 4.170 1.732 0.000 0.310 219 I C 2.009 178.066 176.117 -0.101 0.000 1.232 219 I CA 0.839 62.093 61.300 -0.077 0.000 1.312 219 I CB -0.373 37.603 38.000 -0.040 0.000 1.347 219 I HN 0.061 nan 8.210 nan 0.000 0.454 220 G N 1.879 110.569 108.800 -0.184 0.000 2.547 220 G HA2 -0.066 4.933 3.960 1.732 0.000 0.214 220 G HA3 -0.066 4.933 3.960 1.732 0.000 0.214 220 G C 1.646 176.381 174.900 -0.274 0.000 1.254 220 G CA 0.576 45.543 45.100 -0.222 0.000 0.817 220 G HN 0.232 nan 8.290 nan 0.000 0.551 221 R N 0.419 120.622 120.500 -0.495 0.000 2.148 221 R HA 0.051 5.430 4.340 1.732 0.000 0.227 221 R C 2.895 178.860 176.300 -0.558 0.000 1.103 221 R CA 1.105 56.712 56.100 -0.821 0.000 0.983 221 R CB -0.136 29.302 30.300 -1.438 0.000 0.874 221 R HN 0.281 nan 8.270 nan 0.000 0.451 222 S N -0.118 115.378 115.700 -0.340 0.000 2.387 222 S HA -0.047 5.462 4.470 1.732 0.000 0.226 222 S C 1.984 176.556 174.600 -0.046 0.000 1.026 222 S CA 1.129 59.225 58.200 -0.173 0.000 0.972 222 S CB -0.101 63.009 63.200 -0.150 0.000 0.814 222 S HN 0.601 nan 8.310 nan 0.000 0.477 223 G N 1.421 110.189 108.800 -0.052 0.000 2.408 223 G HA2 -0.168 4.832 3.960 1.732 0.000 0.217 223 G HA3 -0.168 4.832 3.960 1.732 0.000 0.217 223 G C 1.411 176.342 174.900 0.051 0.000 1.150 223 G CA 1.424 46.528 45.100 0.006 0.000 0.776 223 G HN 0.490 nan 8.290 nan 0.000 0.542 224 T N 0.564 115.165 114.554 0.079 0.000 2.821 224 T HA -0.065 5.324 4.350 1.732 0.000 0.267 224 T C 1.911 176.744 174.700 0.221 0.000 1.046 224 T CA 0.928 63.114 62.100 0.144 0.000 1.139 224 T CB -0.236 68.772 68.868 0.234 0.000 0.871 224 T HN 0.249 nan 8.240 nan 0.000 0.454 225 F N 1.410 121.475 119.950 0.192 0.000 2.084 225 F HA -0.115 5.450 4.527 1.730 0.000 0.296 225 F C 2.374 178.248 175.800 0.123 0.000 1.111 225 F CA 0.800 59.012 58.000 0.354 0.000 1.224 225 F CB -0.613 38.544 39.000 0.261 0.000 0.991 225 F HN 0.137 nan 8.300 nan 0.000 0.471 226 C N 0.085 119.395 119.300 0.016 0.000 2.440 226 C HA -0.082 5.418 4.460 1.732 0.000 0.278 226 C C 2.637 177.521 174.990 -0.177 0.000 1.295 226 C CA 0.674 59.482 59.018 -0.350 0.000 1.738 226 C CB -1.394 26.001 27.740 -0.575 0.000 1.987 226 C HN 0.623 nan 8.230 nan 0.000 0.492 227 L N 1.913 123.108 121.223 -0.047 0.000 2.056 227 L HA 0.009 5.388 4.340 1.732 0.000 0.207 227 L C 2.563 179.429 176.870 -0.007 0.000 1.078 227 L CA 2.289 57.129 54.840 0.001 0.000 0.749 227 L CB -0.888 41.194 42.059 0.037 0.000 0.901 227 L HN 0.248 nan 8.230 nan 0.000 0.433 228 A N -0.877 121.942 122.820 -0.002 0.000 1.898 228 A HA -0.255 5.104 4.320 1.732 0.000 0.216 228 A C 2.089 179.665 177.584 -0.012 0.000 1.181 228 A CA 1.800 53.848 52.037 0.018 0.000 0.620 228 A CB -0.960 18.121 19.000 0.134 0.000 0.819 228 A HN 0.557 nan 8.150 nan 0.000 0.442 229 D N -1.082 119.259 120.400 -0.098 0.000 2.117 229 D HA -0.103 5.577 4.640 1.732 0.000 0.197 229 D C 1.946 178.236 176.300 -0.017 0.000 0.987 229 D CA 1.941 55.859 54.000 -0.137 0.000 0.829 229 D CB -0.145 40.500 40.800 -0.258 0.000 0.961 229 D HN 0.340 nan 8.370 nan 0.000 0.460 230 T N -1.001 113.581 114.554 0.046 0.000 2.777 230 T HA -0.140 5.249 4.350 1.732 0.000 0.266 230 T C 2.196 176.922 174.700 0.042 0.000 1.040 230 T CA 1.141 63.292 62.100 0.085 0.000 1.141 230 T CB -0.621 68.328 68.868 0.135 0.000 0.868 230 T HN 0.284 nan 8.240 nan 0.000 0.444 231 C N 1.002 120.315 119.300 0.022 0.000 2.425 231 C HA 0.052 5.551 4.460 1.732 0.000 0.277 231 C C 2.659 177.661 174.990 0.019 0.000 1.280 231 C CA 0.451 59.475 59.018 0.010 0.000 1.744 231 C CB -1.351 26.376 27.740 -0.022 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N -0.203 121.035 121.223 0.026 0.000 2.156 232 L HA -0.083 5.296 4.340 1.732 0.000 0.208 232 L C 2.466 179.369 176.870 0.055 0.000 1.095 232 L CA 1.036 55.910 54.840 0.057 0.000 0.770 232 L CB -0.455 41.651 42.059 0.079 0.000 0.914 232 L HN 0.378 nan 8.230 nan 0.000 0.439 233 L N -0.694 120.545 121.223 0.027 0.000 2.109 233 L HA -0.179 5.201 4.340 1.732 0.000 0.207 233 L C 2.436 179.322 176.870 0.026 0.000 1.086 233 L CA 0.975 55.827 54.840 0.020 0.000 0.760 233 L CB -0.227 41.833 42.059 0.001 0.000 0.910 233 L HN 0.264 nan 8.230 nan 0.000 0.437 234 L N -0.273 120.967 121.223 0.028 0.000 2.083 234 L HA -0.218 5.162 4.340 1.732 0.000 0.209 234 L C 2.592 179.479 176.870 0.029 0.000 1.083 234 L CA 1.382 56.238 54.840 0.027 0.000 0.752 234 L CB -0.314 41.762 42.059 0.029 0.000 0.899 234 L HN 0.420 nan 8.230 nan 0.000 0.433 235 M N -2.736 116.885 119.600 0.035 0.000 2.595 235 M HA -0.004 5.516 4.480 1.732 0.000 0.248 235 M C 1.210 177.534 176.300 0.040 0.000 1.119 235 M CA 1.268 56.590 55.300 0.036 0.000 1.079 235 M CB -0.304 32.319 32.600 0.039 0.000 1.472 235 M HN -0.041 nan 8.290 nan 0.000 0.501 236 D N 2.254 122.681 120.400 0.045 0.000 2.216 236 D HA -0.059 5.620 4.640 1.732 0.000 0.208 236 D C 1.710 178.027 176.300 0.028 0.000 0.960 236 D CA 1.191 55.218 54.000 0.044 0.000 0.861 236 D CB 0.237 41.073 40.800 0.061 0.000 0.985 236 D HN 0.656 nan 8.370 nan 0.000 0.493 237 K N -0.844 119.570 120.400 0.023 0.000 2.358 237 K HA 0.246 5.605 4.320 1.732 0.000 0.197 237 K C 1.818 178.426 176.600 0.014 0.000 1.025 237 K CA -0.237 56.059 56.287 0.015 0.000 1.104 237 K CB 0.604 33.111 32.500 0.011 0.000 0.855 237 K HN -0.121 nan 8.250 nan 0.000 0.531 238 R N 1.416 121.927 120.500 0.017 0.000 2.189 238 R HA 0.097 5.476 4.340 1.732 0.000 0.203 238 R C -0.078 176.231 176.300 0.014 0.000 1.012 238 R CA 0.166 56.276 56.100 0.016 0.000 1.015 238 R CB 0.349 30.661 30.300 0.019 0.000 0.938 238 R HN -0.045 nan 8.270 nan 0.000 0.472 239 K N 1.570 121.978 120.400 0.014 0.000 3.071 239 K HA -0.189 5.171 4.320 1.732 0.000 0.265 239 K C -1.129 175.478 176.600 0.011 0.000 1.060 239 K CA 1.154 57.447 56.287 0.011 0.000 0.767 239 K CB -1.481 31.023 32.500 0.007 0.000 1.241 239 K HN 0.417 nan 8.250 nan 0.000 0.486 240 D N -1.085 119.323 120.400 0.014 0.000 2.914 240 D HA 0.147 5.827 4.640 1.732 0.000 0.236 240 D C -2.236 174.075 176.300 0.019 0.000 1.405 240 D CA -0.941 53.069 54.000 0.015 0.000 0.900 240 D CB 0.893 41.702 40.800 0.015 0.000 1.518 240 D HN -0.156 nan 8.370 nan 0.000 0.548 241 P HA -0.102 nan 4.420 nan 0.000 0.220 241 P C 1.387 178.700 177.300 0.023 0.000 1.148 241 P CA 0.925 64.039 63.100 0.023 0.000 0.803 241 P CB 0.258 31.973 31.700 0.026 0.000 0.782 242 S N -1.243 114.472 115.700 0.024 0.000 2.515 242 S HA -0.061 5.448 4.470 1.732 0.000 0.231 242 S C 1.727 176.343 174.600 0.027 0.000 0.987 242 S CA 0.910 59.126 58.200 0.027 0.000 0.936 242 S CB -1.214 62.003 63.200 0.028 0.000 0.766 242 S HN 0.226 nan 8.310 nan 0.000 0.528 243 S N 0.482 116.197 115.700 0.024 0.000 2.593 243 S HA 0.234 5.743 4.470 1.732 0.000 0.217 243 S C 0.373 174.988 174.600 0.024 0.000 0.966 243 S CA -0.439 57.776 58.200 0.025 0.000 0.914 243 S CB -0.431 62.783 63.200 0.023 0.000 0.776 243 S HN 0.274 nan 8.310 nan 0.000 0.523 244 V N 3.208 123.134 119.914 0.020 0.000 2.427 244 V HA 0.295 5.454 4.120 1.732 0.000 0.268 244 V C -0.195 175.902 176.094 0.006 0.000 1.046 244 V CA -0.428 61.880 62.300 0.013 0.000 0.970 244 V CB 0.715 32.541 31.823 0.006 0.000 1.001 244 V HN 0.315 nan 8.190 nan 0.000 0.476 245 D N 4.279 124.689 120.400 0.015 0.000 2.373 245 D HA 0.369 6.048 4.640 1.732 0.000 0.227 245 D C 0.958 177.262 176.300 0.007 0.000 1.091 245 D CA -0.326 53.686 54.000 0.020 0.000 0.840 245 D CB 1.327 42.153 40.800 0.043 0.000 1.060 245 D HN 0.387 nan 8.370 nan 0.000 0.502 246 I N 3.083 123.625 120.570 -0.047 0.000 2.179 246 I HA -0.261 4.948 4.170 1.732 0.000 0.242 246 I C 2.114 178.256 176.117 0.041 0.000 1.088 246 I CA 0.911 62.164 61.300 -0.079 0.000 1.357 246 I CB -0.027 37.759 38.000 -0.358 0.000 1.051 246 I HN 0.342 nan 8.210 nan 0.000 0.409 247 K N 0.762 121.226 120.400 0.107 0.000 2.097 247 K HA -0.204 5.156 4.320 1.732 0.000 0.206 247 K C 2.190 178.859 176.600 0.116 0.000 1.049 247 K CA 1.164 57.543 56.287 0.154 0.000 0.933 247 K CB -0.160 32.445 32.500 0.176 0.000 0.717 247 K HN 0.227 nan 8.250 nan 0.000 0.442 248 K N 1.067 121.522 120.400 0.090 0.000 2.155 248 K HA -0.073 5.286 4.320 1.732 0.000 0.203 248 K C 1.914 178.568 176.600 0.090 0.000 1.052 248 K CA 0.765 57.101 56.287 0.081 0.000 0.948 248 K CB 0.209 32.749 32.500 0.067 0.000 0.728 248 K HN -0.065 nan 8.250 nan 0.000 0.448 249 V N 1.581 121.547 119.914 0.085 0.000 2.453 249 V HA -0.214 4.945 4.120 1.732 0.000 0.247 249 V C 2.171 178.338 176.094 0.122 0.000 1.048 249 V CA 1.097 63.455 62.300 0.097 0.000 1.049 249 V CB -0.286 31.580 31.823 0.071 0.000 0.672 249 V HN 0.315 nan 8.190 nan 0.000 0.457 250 L N -0.368 120.927 121.223 0.120 0.000 2.093 250 L HA -0.057 5.322 4.340 1.732 0.000 0.208 250 L C 2.099 179.059 176.870 0.150 0.000 1.085 250 L CA 1.779 56.703 54.840 0.140 0.000 0.755 250 L CB -0.479 41.673 42.059 0.155 0.000 0.904 250 L HN 0.198 nan 8.230 nan 0.000 0.435 251 L N -0.689 120.613 121.223 0.131 0.000 2.141 251 L HA -0.142 5.237 4.340 1.732 0.000 0.209 251 L C 2.469 179.420 176.870 0.135 0.000 1.094 251 L CA 1.093 56.003 54.840 0.117 0.000 0.763 251 L CB -0.398 41.713 42.059 0.086 0.000 0.908 251 L HN 0.325 nan 8.230 nan 0.000 0.437 252 E N 0.344 120.639 120.200 0.158 0.000 2.107 252 E HA -0.193 5.196 4.350 1.732 0.000 0.191 252 E C 2.227 179.024 176.600 0.328 0.000 0.982 252 E CA 1.276 57.798 56.400 0.204 0.000 0.809 252 E CB -0.060 29.762 29.700 0.202 0.000 0.756 252 E HN 0.299 nan 8.360 nan 0.000 0.459 253 M N -0.333 119.454 119.600 0.312 0.000 2.175 253 M HA -0.033 5.486 4.480 1.732 0.000 0.264 253 M C 1.788 178.324 176.300 0.394 0.000 1.063 253 M CA 1.229 56.758 55.300 0.382 0.000 1.119 253 M CB 0.071 32.812 32.600 0.234 0.000 1.377 253 M HN -0.044 nan 8.290 nan 0.000 0.415 254 R N -0.214 120.454 120.500 0.280 0.000 2.328 254 R HA -0.033 5.346 4.340 1.732 0.000 0.200 254 R C 1.400 177.917 176.300 0.361 0.000 0.983 254 R CA 0.478 56.745 56.100 0.278 0.000 1.062 254 R CB -0.033 30.387 30.300 0.201 0.000 0.956 254 R HN 0.330 nan 8.270 nan 0.000 0.479 255 K N -0.745 119.816 120.400 0.268 0.000 2.361 255 K HA 0.042 5.401 4.320 1.732 0.000 0.196 255 K C 0.622 177.334 176.600 0.187 0.000 1.039 255 K CA 0.760 57.155 56.287 0.181 0.000 1.001 255 K CB 0.359 32.745 32.500 -0.189 0.000 0.795 255 K HN 0.137 nan 8.250 nan 0.000 0.495 256 F N 0.023 120.262 119.950 0.483 0.000 2.622 256 F HA 0.232 5.796 4.527 1.729 0.000 0.288 256 F C 0.732 176.629 175.800 0.163 0.000 1.120 256 F CA -0.352 57.842 58.000 0.323 0.000 1.423 256 F CB 0.661 39.767 39.000 0.176 0.000 1.127 256 F HN -0.239 nan 8.300 nan 0.000 0.588 257 R N 1.125 121.763 120.500 0.230 0.000 2.561 257 R HA 0.390 5.769 4.340 1.732 0.000 0.266 257 R C -0.862 175.350 176.300 -0.146 0.000 1.091 257 R CA -0.736 55.245 56.100 -0.198 0.000 0.927 257 R CB 1.440 31.698 30.300 -0.070 0.000 1.240 257 R HN 0.103 nan 8.270 nan 0.000 0.449 258 M N 1.980 121.344 119.600 -0.394 0.000 2.248 258 M HA 0.354 5.874 4.480 1.732 0.000 0.337 258 M C 0.946 177.245 176.300 -0.000 0.000 1.121 258 M CA 1.168 56.419 55.300 -0.082 0.000 1.155 258 M CB 0.657 33.206 32.600 -0.085 0.000 1.514 258 M HN 0.794 nan 8.290 nan 0.000 0.452 259 G N 2.549 111.390 108.800 0.068 0.000 2.258 259 G HA2 -0.225 4.774 3.960 1.732 0.000 0.274 259 G HA3 -0.225 4.774 3.960 1.732 0.000 0.274 259 G C -0.110 174.846 174.900 0.095 0.000 1.021 259 G CA 0.158 45.308 45.100 0.085 0.000 0.798 259 G HN 0.792 nan 8.290 nan 0.000 0.507 260 L N 0.018 121.298 121.223 0.096 0.000 2.562 260 L HA 0.403 5.782 4.340 1.732 0.000 0.271 260 L C 1.235 178.189 176.870 0.139 0.000 1.167 260 L CA 0.082 54.976 54.840 0.090 0.000 0.917 260 L CB 0.066 42.181 42.059 0.094 0.000 1.187 260 L HN 0.357 nan 8.230 nan 0.000 0.482 261 I N 2.985 123.620 120.570 0.107 0.000 7.624 261 I HA -0.227 4.982 4.170 1.732 0.000 0.126 261 I C 0.624 176.855 176.117 0.190 0.000 1.843 261 I CA 0.039 61.413 61.300 0.122 0.000 2.037 261 I CB -0.090 38.011 38.000 0.169 0.000 3.685 261 I HN 0.766 nan 8.210 nan 0.000 0.169 262 Q N 2.603 122.463 119.800 0.101 0.000 2.376 262 Q HA 0.111 5.490 4.340 1.732 0.000 0.206 262 Q C 0.940 176.996 176.000 0.093 0.000 0.921 262 Q CA 1.575 57.494 55.803 0.193 0.000 0.911 262 Q CB 0.766 29.654 28.738 0.251 0.000 1.032 262 Q HN 0.860 nan 8.270 nan 0.000 0.510 263 T N -4.858 109.581 114.554 -0.192 0.000 2.887 263 T HA 0.668 6.057 4.350 1.732 0.000 0.292 263 T C 0.802 175.024 174.700 -0.796 0.000 1.087 263 T CA -0.215 61.654 62.100 -0.386 0.000 1.009 263 T CB 1.669 70.473 68.868 -0.106 0.000 1.203 263 T HN -0.084 nan 8.240 nan 0.000 0.518 264 A N 0.174 122.632 122.820 -0.603 0.000 1.968 264 A HA 0.049 5.408 4.320 1.732 0.000 0.217 264 A C 1.861 179.300 177.584 -0.241 0.000 1.169 264 A CA 1.754 53.572 52.037 -0.364 0.000 0.638 264 A CB -1.118 17.872 19.000 -0.017 0.000 0.812 264 A HN 0.914 nan 8.150 nan 0.000 0.446 265 D N -0.759 119.514 120.400 -0.212 0.000 2.269 265 D HA -0.077 5.602 4.640 1.732 0.000 0.208 265 D C 2.088 178.301 176.300 -0.145 0.000 0.963 265 D CA 0.921 54.802 54.000 -0.200 0.000 0.864 265 D CB -0.079 40.644 40.800 -0.128 0.000 0.936 265 D HN 0.565 nan 8.370 nan 0.000 0.505 266 Q N -0.671 119.054 119.800 -0.125 0.000 2.172 266 Q HA -0.051 5.328 4.340 1.732 0.000 0.200 266 Q C 1.874 177.877 176.000 0.004 0.000 0.964 266 Q CA 0.437 56.217 55.803 -0.038 0.000 0.855 266 Q CB 0.123 28.843 28.738 -0.031 0.000 0.918 266 Q HN 0.267 nan 8.270 nan 0.000 0.444 267 L N 0.707 121.901 121.223 -0.047 0.000 2.109 267 L HA -0.098 5.281 4.340 1.732 0.000 0.207 267 L C 2.301 179.198 176.870 0.045 0.000 1.086 267 L CA 1.607 56.508 54.840 0.102 0.000 0.760 267 L CB -0.278 41.914 42.059 0.223 0.000 0.910 267 L HN 0.000 nan 8.230 nan 0.000 0.437 268 R N -1.522 118.768 120.500 -0.350 0.000 2.092 268 R HA -0.221 5.158 4.340 1.732 0.000 0.231 268 R C 2.305 178.471 176.300 -0.225 0.000 1.119 268 R CA 1.742 57.399 56.100 -0.738 0.000 0.970 268 R CB -0.493 29.123 30.300 -1.139 0.000 0.864 268 R HN 0.406 nan 8.270 nan 0.000 0.440 269 F N 0.948 120.754 119.950 -0.242 0.000 2.186 269 F HA -0.116 5.460 4.527 1.747 0.000 0.299 269 F C 2.164 177.843 175.800 -0.202 0.000 1.090 269 F CA 1.575 59.437 58.000 -0.231 0.000 1.307 269 F CB -0.055 38.771 39.000 -0.289 0.000 1.019 269 F HN -0.030 nan 8.300 nan 0.000 0.489 270 S N -0.708 114.977 115.700 -0.025 0.000 2.399 270 S HA -0.202 5.307 4.470 1.732 0.000 0.231 270 S C 1.697 176.235 174.600 -0.104 0.000 1.022 270 S CA 1.203 59.364 58.200 -0.064 0.000 0.983 270 S CB -0.604 62.625 63.200 0.049 0.000 0.803 270 S HN 0.440 nan 8.310 nan 0.000 0.480 271 Y N 1.655 121.859 120.300 -0.160 0.000 2.133 271 Y HA 0.018 5.606 4.550 1.729 0.000 0.287 271 Y C 2.142 177.818 175.900 -0.374 0.000 1.134 271 Y CA 0.799 58.815 58.100 -0.140 0.000 1.133 271 Y CB -0.570 37.938 38.460 0.080 0.000 0.987 271 Y HN 0.136 nan 8.280 nan 0.000 0.502 272 L N -0.993 120.003 121.223 -0.378 0.000 2.079 272 L HA -0.278 5.101 4.340 1.732 0.000 0.210 272 L C 2.595 179.160 176.870 -0.508 0.000 1.081 272 L CA 1.238 55.742 54.840 -0.560 0.000 0.752 272 L CB -0.788 40.893 42.059 -0.631 0.000 0.896 272 L HN 0.236 nan 8.230 nan 0.000 0.433 273 A N -0.673 121.792 122.820 -0.593 0.000 1.898 273 A HA -0.105 5.254 4.320 1.732 0.000 0.216 273 A C 2.274 179.744 177.584 -0.190 0.000 1.181 273 A CA 1.507 53.291 52.037 -0.420 0.000 0.620 273 A CB -0.622 18.118 19.000 -0.435 0.000 0.819 273 A HN 0.198 nan 8.150 nan 0.000 0.442 274 V N 0.116 119.930 119.914 -0.167 0.000 2.453 274 V HA -0.195 4.964 4.120 1.732 0.000 0.247 274 V C 2.362 178.419 176.094 -0.061 0.000 1.048 274 V CA 1.712 63.961 62.300 -0.085 0.000 1.049 274 V CB -0.647 31.110 31.823 -0.110 0.000 0.672 274 V HN 0.549 nan 8.190 nan 0.000 0.457 275 I N 0.209 120.710 120.570 -0.114 0.000 2.252 275 I HA -0.207 5.002 4.170 1.732 0.000 0.245 275 I C 2.605 178.706 176.117 -0.026 0.000 1.102 275 I CA 1.622 62.873 61.300 -0.082 0.000 1.385 275 I CB -0.259 37.644 38.000 -0.160 0.000 1.064 275 I HN 0.320 nan 8.210 nan 0.000 0.414 276 E N 1.359 121.530 120.200 -0.049 0.000 2.107 276 E HA -0.120 5.269 4.350 1.732 0.000 0.191 276 E C 2.136 178.865 176.600 0.215 0.000 0.982 276 E CA 1.455 57.886 56.400 0.051 0.000 0.809 276 E CB -0.436 29.238 29.700 -0.043 0.000 0.756 276 E HN 0.362 nan 8.360 nan 0.000 0.459 277 G N -0.246 108.634 108.800 0.133 0.000 2.534 277 G HA2 -0.085 4.914 3.960 1.732 0.000 0.217 277 G HA3 -0.085 4.914 3.960 1.732 0.000 0.217 277 G C 1.527 176.619 174.900 0.321 0.000 1.128 277 G CA 0.570 45.839 45.100 0.281 0.000 0.784 277 G HN 0.387 nan 8.290 nan 0.000 0.542 278 A N 0.783 123.720 122.820 0.194 0.000 2.067 278 A HA 0.096 5.455 4.320 1.732 0.000 0.219 278 A C 2.223 179.897 177.584 0.149 0.000 1.158 278 A CA 1.430 53.558 52.037 0.151 0.000 0.661 278 A CB -0.207 18.842 19.000 0.081 0.000 0.801 278 A HN 0.377 nan 8.150 nan 0.000 0.452 279 K N -1.542 118.961 120.400 0.173 0.000 2.097 279 K HA -0.082 5.277 4.320 1.732 0.000 0.205 279 K C 1.646 178.300 176.600 0.090 0.000 1.050 279 K CA 1.425 57.778 56.287 0.110 0.000 0.938 279 K CB -0.260 32.301 32.500 0.103 0.000 0.718 279 K HN 0.522 nan 8.250 nan 0.000 0.442 280 F N 1.650 121.602 119.950 0.004 0.000 2.206 280 F HA -0.116 5.451 4.527 1.733 0.000 0.298 280 F C 1.778 177.587 175.800 0.015 0.000 1.090 280 F CA 0.924 58.887 58.000 -0.062 0.000 1.323 280 F CB 0.105 39.049 39.000 -0.093 0.000 1.028 280 F HN -0.136 nan 8.300 nan 0.000 0.492 281 I N -0.181 120.497 120.570 0.179 0.000 2.394 281 I HA -0.240 4.969 4.170 1.732 0.000 0.251 281 I C 1.974 178.079 176.117 -0.020 0.000 1.136 281 I CA 1.135 62.491 61.300 0.093 0.000 1.425 281 I CB -1.276 36.820 38.000 0.159 0.000 1.079 281 I HN 0.227 nan 8.210 nan 0.000 0.425 282 M N 0.156 119.744 119.600 -0.019 0.000 2.686 282 M HA 0.090 5.609 4.480 1.732 0.000 0.246 282 M C 1.522 177.768 176.300 -0.091 0.000 1.096 282 M CA 0.722 55.999 55.300 -0.039 0.000 1.076 282 M CB -0.596 31.996 32.600 -0.013 0.000 1.504 282 M HN 0.417 nan 8.290 nan 0.000 0.524 283 G N -1.037 107.659 108.800 -0.173 0.000 2.201 283 G HA2 -0.199 4.800 3.960 1.732 0.000 0.212 283 G HA3 -0.199 4.800 3.960 1.732 0.000 0.212 283 G C 0.088 174.848 174.900 -0.233 0.000 0.994 283 G CA 0.035 45.010 45.100 -0.209 0.000 0.644 283 G HN 0.428 nan 8.290 nan 0.000 0.508 284 D N 1.283 121.556 120.400 -0.212 0.000 2.453 284 D HA 0.613 6.292 4.640 1.732 0.000 0.223 284 D C 1.580 177.738 176.300 -0.237 0.000 1.183 284 D CA 0.438 54.331 54.000 -0.179 0.000 0.933 284 D CB 0.532 41.263 40.800 -0.115 0.000 1.038 284 D HN 0.060 nan 8.370 nan 0.000 0.513 285 S N 1.141 116.696 115.700 -0.242 0.000 2.423 285 S HA -0.161 5.348 4.470 1.732 0.000 0.231 285 S C 2.038 176.593 174.600 -0.075 0.000 1.014 285 S CA 1.000 59.092 58.200 -0.181 0.000 0.965 285 S CB -0.065 63.050 63.200 -0.140 0.000 0.785 285 S HN 0.654 nan 8.310 nan 0.000 0.495 286 S N 1.989 117.617 115.700 -0.120 0.000 2.442 286 S HA -0.081 5.428 4.470 1.732 0.000 0.236 286 S C 1.925 176.385 174.600 -0.234 0.000 1.007 286 S CA 0.964 59.082 58.200 -0.137 0.000 0.965 286 S CB -0.884 62.251 63.200 -0.109 0.000 0.773 286 S HN 0.504 nan 8.310 nan 0.000 0.504 287 V N -0.751 118.965 119.914 -0.331 0.000 2.970 287 V HA -0.068 5.091 4.120 1.732 0.000 0.260 287 V C 2.504 177.884 176.094 -1.189 0.000 1.100 287 V CA 1.607 63.523 62.300 -0.639 0.000 1.122 287 V CB -1.256 30.206 31.823 -0.602 0.000 0.721 287 V HN 0.522 nan 8.190 nan 0.000 0.483 288 Q N 0.365 119.641 119.800 -0.874 0.000 2.119 288 Q HA -0.191 5.188 4.340 1.732 0.000 0.201 288 Q C 1.938 177.713 176.000 -0.375 0.000 0.972 288 Q CA 1.932 57.246 55.803 -0.815 0.000 0.847 288 Q CB -0.062 28.372 28.738 -0.507 0.000 0.903 288 Q HN 0.730 nan 8.270 nan 0.000 0.433 289 D N -0.061 120.182 120.400 -0.261 0.000 2.224 289 D HA -0.120 5.559 4.640 1.732 0.000 0.205 289 D C 1.605 177.840 176.300 -0.109 0.000 0.965 289 D CA 0.793 54.717 54.000 -0.126 0.000 0.852 289 D CB 0.123 40.869 40.800 -0.089 0.000 0.947 289 D HN 0.412 nan 8.370 nan 0.000 0.494 290 Q N -0.518 119.166 119.800 -0.193 0.000 2.245 290 Q HA -0.088 5.291 4.340 1.732 0.000 0.201 290 Q C 1.844 177.852 176.000 0.014 0.000 0.955 290 Q CA 0.547 56.280 55.803 -0.116 0.000 0.870 290 Q CB 0.145 28.787 28.738 -0.160 0.000 0.945 290 Q HN 0.366 nan 8.270 nan 0.000 0.461 291 W N 1.104 122.359 121.300 -0.075 0.000 2.453 291 W HA 0.023 5.726 4.660 1.738 0.000 0.289 291 W C 1.971 178.459 176.519 -0.051 0.000 1.215 291 W CA 0.362 57.663 57.345 -0.073 0.000 1.297 291 W CB -0.424 28.972 29.460 -0.107 0.000 1.113 291 W HN 0.098 nan 8.180 nan 0.000 0.551 292 K N 0.779 121.281 120.400 0.171 0.000 2.148 292 K HA -0.159 5.200 4.320 1.732 0.000 0.204 292 K C 1.641 178.266 176.600 0.042 0.000 1.050 292 K CA 1.441 57.800 56.287 0.120 0.000 0.942 292 K CB -0.004 32.549 32.500 0.089 0.000 0.724 292 K HN 0.097 nan 8.250 nan 0.000 0.446 293 E N 0.198 120.389 120.200 -0.015 0.000 2.158 293 E HA -0.080 5.309 4.350 1.732 0.000 0.191 293 E C 1.822 178.221 176.600 -0.334 0.000 0.982 293 E CA 0.536 56.871 56.400 -0.109 0.000 0.823 293 E CB 0.165 29.831 29.700 -0.057 0.000 0.766 293 E HN 0.261 nan 8.360 nan 0.000 0.468 294 L N 0.913 122.014 121.223 -0.204 0.000 2.492 294 L HA -0.050 5.329 4.340 1.732 0.000 0.223 294 L C 2.379 179.100 176.870 -0.248 0.000 1.132 294 L CA 0.595 55.292 54.840 -0.237 0.000 0.850 294 L CB -0.038 42.014 42.059 -0.012 0.000 0.966 294 L HN 0.157 nan 8.230 nan 0.000 0.454 295 S N -2.315 113.292 115.700 -0.156 0.000 2.458 295 S HA -0.111 5.398 4.470 1.732 0.000 0.223 295 S C 0.515 175.146 174.600 0.053 0.000 1.019 295 S CA -0.009 58.162 58.200 -0.048 0.000 0.937 295 S CB -0.281 63.002 63.200 0.139 0.000 0.788 295 S HN 0.538 nan 8.310 nan 0.000 0.511 296 H N 2.259 121.399 119.070 0.117 0.000 2.750 296 H HA -0.113 5.481 4.556 1.731 0.000 0.327 296 H C 0.104 175.536 175.328 0.174 0.000 1.199 296 H CA 0.755 56.870 56.048 0.112 0.000 1.149 296 H CB -1.944 27.854 29.762 0.060 0.000 1.543 296 H HN 0.843 nan 8.280 nan 0.000 0.427 297 E N 0.258 120.633 120.200 0.291 0.000 2.379 297 E HA 0.048 5.438 4.350 1.732 0.000 0.209 297 E C -0.135 176.539 176.600 0.122 0.000 1.284 297 E CA 0.028 56.581 56.400 0.255 0.000 1.333 297 E CB 0.477 30.337 29.700 0.266 0.000 1.307 297 E HN 0.476 nan 8.360 nan 0.000 0.441 298 D N 0.000 120.479 120.400 0.131 0.000 6.856 298 D HA 0.000 5.679 4.640 1.732 0.000 0.175 298 D CA 0.000 54.047 54.000 0.078 0.000 0.868 298 D CB 0.000 40.851 40.800 0.085 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683