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 3cxo_1_A DATA FIRST_RESID 4 DATA SEQUENCE IMTLPKIKHV RAWFIGGATA EKGAGGGDYH DQGGNHWIDD HIATPMSKYR DATA SEQUENCE DYEQSRQSFG INVLGTLIVE VEAENRQTGF AVSTAGEMGC FIVEKHLNRF DATA SEQUENCE IEGKCVSDIK LIHDQMLGAT MYYSGSGGLV MNTISCVDLA LWDLFGKVVG DATA SEQUENCE LPVYKLLGGA VRDEIQFYAT GARPDLAKEM GFIGGKMPTH WGPHDGDAGI DATA SEQUENCE RKDAAMVADM REKCGPDFWL MLDCWMSQDV NYATKLAHAC APFNLKWIEE DATA SEQUENCE CLPPQQYEGY RELKRNAPAG MMVTSGEHHG TLQSFRTLAE TGIDIMQPDV DATA SEQUENCE GWCGGLTTLV EIAALAKSRG QLVVPHGSSV YSHHAVITFT NTPFSEFLMT DATA SEQUENCE SPDCSTLRPQ FDPILLDEPV PVNGRIHKSV LDKPGFGVEL NRDCHLKRPY DATA SEQUENCE SH 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.125 176.117 0.013 0.000 1.063 4 I CA 0.000 61.307 61.300 0.012 0.000 1.566 4 I CB 0.000 38.008 38.000 0.014 0.000 1.214 5 M N 5.393 125.003 119.600 0.017 0.000 2.211 5 M HA 0.375 4.855 4.480 -0.000 0.000 0.356 5 M C -0.454 175.862 176.300 0.026 0.000 1.216 5 M CA 0.045 55.356 55.300 0.018 0.000 1.134 5 M CB 0.942 33.552 32.600 0.016 0.000 1.564 5 M HN 0.788 nan 8.290 nan 0.000 0.463 6 T N 5.881 120.449 114.554 0.023 0.000 2.806 6 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 6 T C -0.733 173.988 174.700 0.035 0.000 0.966 6 T CA -0.608 61.507 62.100 0.025 0.000 1.060 6 T CB 0.160 69.039 68.868 0.017 0.000 0.927 6 T HN 0.645 nan 8.240 nan 0.000 0.485 7 L N 7.825 129.073 121.223 0.040 0.000 2.329 7 L HA 0.556 4.895 4.340 -0.000 0.000 0.279 7 L C -1.670 175.220 176.870 0.033 0.000 1.014 7 L CA -2.103 52.770 54.840 0.055 0.000 0.814 7 L CB 2.028 44.136 42.059 0.083 0.000 1.257 7 L HN 0.582 nan 8.230 nan 0.000 0.424 8 P HA 0.292 nan 4.420 nan 0.000 0.276 8 P C -1.167 176.137 177.300 0.006 0.000 1.252 8 P CA -0.668 62.443 63.100 0.018 0.000 0.802 8 P CB 1.214 32.927 31.700 0.023 0.000 1.035 9 K N 0.669 121.064 120.400 -0.009 0.000 2.090 9 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 9 K C 0.395 176.979 176.600 -0.026 0.000 0.995 9 K CA -0.915 55.359 56.287 -0.022 0.000 0.914 9 K CB 0.655 33.137 32.500 -0.029 0.000 1.057 9 K HN 0.455 nan 8.250 nan 0.000 0.462 10 I N 2.003 122.554 120.570 -0.031 0.000 2.416 10 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 10 I C 1.635 177.711 176.117 -0.067 0.000 1.051 10 I CA 0.141 61.425 61.300 -0.027 0.000 1.375 10 I CB 0.874 38.867 38.000 -0.011 0.000 1.407 10 I HN 0.590 nan 8.210 nan 0.000 0.516 11 K N 5.099 125.425 120.400 -0.123 0.000 2.172 11 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 11 K C 0.212 176.566 176.600 -0.410 0.000 1.040 11 K CA 0.571 56.662 56.287 -0.326 0.000 0.974 11 K CB 0.450 32.673 32.500 -0.463 0.000 0.857 11 K HN 0.551 nan 8.250 nan 0.000 0.464 12 H N -0.865 118.235 119.070 0.050 0.000 2.865 12 H HA 0.409 4.965 4.556 -0.000 0.000 0.372 12 H C -1.521 173.854 175.328 0.078 0.000 1.173 12 H CA -0.876 55.208 56.048 0.061 0.000 1.147 12 H CB 1.889 31.669 29.762 0.030 0.000 1.805 12 H HN -0.042 nan 8.280 nan 0.000 0.553 13 V N 2.355 122.416 119.914 0.246 0.000 2.623 13 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 13 V C -1.028 175.134 176.094 0.114 0.000 1.054 13 V CA -0.489 61.901 62.300 0.150 0.000 0.882 13 V CB 1.796 33.675 31.823 0.094 0.000 1.002 13 V HN 0.715 nan 8.190 nan 0.000 0.424 14 R N 4.251 124.736 120.500 -0.025 0.000 2.744 14 R HA 0.893 5.233 4.340 -0.000 0.000 0.279 14 R C -1.078 174.985 176.300 -0.395 0.000 0.977 14 R CA -0.468 55.457 56.100 -0.292 0.000 0.906 14 R CB 2.369 32.314 30.300 -0.591 0.000 1.197 14 R HN 0.861 nan 8.270 nan 0.000 0.463 15 A N 2.120 124.667 122.820 -0.454 0.000 2.371 15 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 15 A C -1.464 175.946 177.584 -0.289 0.000 1.068 15 A CA -0.604 51.308 52.037 -0.209 0.000 0.744 15 A CB 1.261 20.267 19.000 0.010 0.000 1.239 15 A HN 0.575 nan 8.150 nan 0.000 0.435 16 W N 0.530 121.926 121.300 0.160 0.000 3.017 16 W HA 0.690 5.350 4.660 -0.000 0.000 0.341 16 W C -1.063 175.587 176.519 0.219 0.000 1.180 16 W CA -0.510 56.908 57.345 0.122 0.000 1.097 16 W CB 2.017 31.488 29.460 0.019 0.000 1.468 16 W HN 0.804 nan 8.180 nan 0.000 0.584 17 F N 0.839 120.980 119.950 0.319 0.000 2.668 17 F HA 0.796 5.322 4.527 -0.000 0.000 0.309 17 F C -1.258 174.632 175.800 0.150 0.000 1.117 17 F CA -1.582 56.535 58.000 0.195 0.000 0.951 17 F CB 0.896 39.988 39.000 0.153 0.000 1.323 17 F HN 0.233 nan 8.300 nan 0.000 0.451 18 I N 0.027 120.776 120.570 0.298 0.000 2.994 18 I HA 0.981 5.151 4.170 -0.000 0.000 0.306 18 I C 0.173 176.467 176.117 0.295 0.000 1.195 18 I CA -0.765 60.632 61.300 0.161 0.000 1.001 18 I CB 1.814 39.857 38.000 0.071 0.000 1.244 18 I HN 1.492 nan 8.210 nan 0.000 0.437 19 G N 2.197 111.136 108.800 0.233 0.000 2.697 19 G HA2 0.358 4.318 3.960 -0.000 0.000 0.240 19 G HA3 0.358 4.318 3.960 -0.000 0.000 0.240 19 G C 0.317 175.359 174.900 0.237 0.000 1.346 19 G CA 0.082 45.301 45.100 0.198 0.000 0.887 19 G HN 2.883 nan 8.290 nan 0.000 0.569 20 G N -2.769 106.112 108.800 0.134 0.000 2.756 20 G HA2 0.395 4.355 3.960 -0.000 0.000 0.678 20 G HA3 0.395 4.355 3.960 -0.000 0.000 0.678 20 G C 1.181 176.116 174.900 0.059 0.000 1.349 20 G CA 1.161 46.304 45.100 0.072 0.000 0.847 20 G HN 2.487 nan 8.290 nan 0.000 0.548 21 A N -0.885 121.941 122.820 0.009 0.000 2.125 21 A HA 0.271 4.591 4.320 -0.000 0.000 0.219 21 A C 2.262 179.864 177.584 0.029 0.000 1.156 21 A CA 2.904 54.947 52.037 0.010 0.000 0.671 21 A CB -0.549 18.442 19.000 -0.015 0.000 0.794 21 A HN 2.355 nan 8.150 nan 0.000 0.459 22 T N -4.468 110.113 114.554 0.044 0.000 3.174 22 T HA 0.707 5.057 4.350 -0.000 0.000 0.269 22 T C 0.309 175.157 174.700 0.247 0.000 1.017 22 T CA 0.461 62.624 62.100 0.105 0.000 0.899 22 T CB 0.111 69.011 68.868 0.054 0.000 1.077 22 T HN 0.714 nan 8.240 nan 0.000 0.552 23 A N 1.044 124.005 122.820 0.235 0.000 3.613 23 A HA 0.701 5.021 4.320 -0.000 0.000 0.276 23 A C -1.343 176.320 177.584 0.132 0.000 1.115 23 A CA -0.962 51.211 52.037 0.226 0.000 0.652 23 A CB 0.491 19.705 19.000 0.357 0.000 1.498 23 A HN 0.338 nan 8.150 nan 0.000 0.710 24 E N 1.714 121.984 120.200 0.117 0.000 2.180 24 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 24 E C -0.523 176.128 176.600 0.085 0.000 1.061 24 E CA -0.522 55.931 56.400 0.087 0.000 0.861 24 E CB 0.827 30.581 29.700 0.089 0.000 1.056 24 E HN 0.360 nan 8.360 nan 0.000 0.407 25 K N 1.751 122.189 120.400 0.064 0.000 2.448 25 K HA 0.005 4.325 4.320 -0.000 0.000 0.278 25 K C 0.665 177.295 176.600 0.052 0.000 1.009 25 K CA 0.928 57.246 56.287 0.052 0.000 0.995 25 K CB 0.654 33.175 32.500 0.034 0.000 0.917 25 K HN 0.795 nan 8.250 nan 0.000 0.481 26 G N 2.682 111.510 108.800 0.047 0.000 2.137 26 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 26 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 26 G C 0.754 175.693 174.900 0.064 0.000 1.002 26 G CA 0.598 45.727 45.100 0.049 0.000 0.702 26 G HN 0.780 nan 8.290 nan 0.000 0.515 27 A N -0.555 122.309 122.820 0.073 0.000 2.121 27 A HA 0.478 4.797 4.320 -0.000 0.000 0.218 27 A C 2.902 180.533 177.584 0.078 0.000 1.154 27 A CA 2.061 54.146 52.037 0.079 0.000 0.679 27 A CB -0.562 18.495 19.000 0.094 0.000 0.795 27 A HN 2.668 nan 8.150 nan 0.000 0.458 28 G N -1.439 107.406 108.800 0.075 0.000 2.556 28 G HA2 0.119 4.079 3.960 -0.000 0.000 0.283 28 G HA3 0.119 4.079 3.960 -0.000 0.000 0.283 28 G C 1.497 176.453 174.900 0.093 0.000 1.177 28 G CA 1.111 46.261 45.100 0.083 0.000 0.978 28 G HN 2.329 nan 8.290 nan 0.000 0.554 29 G N -1.404 107.470 108.800 0.124 0.000 2.556 29 G HA2 0.132 4.092 3.960 -0.000 0.000 0.283 29 G HA3 0.132 4.092 3.960 -0.000 0.000 0.283 29 G C 2.019 176.999 174.900 0.132 0.000 1.177 29 G CA 2.223 47.403 45.100 0.132 0.000 0.978 29 G HN 2.444 nan 8.290 nan 0.000 0.554 30 G N 0.092 108.858 108.800 -0.057 0.000 2.422 30 G HA2 0.093 4.052 3.960 -0.000 0.000 0.218 30 G HA3 0.093 4.052 3.960 -0.000 0.000 0.218 30 G C 0.749 175.560 174.900 -0.149 0.000 1.146 30 G CA 1.539 46.478 45.100 -0.269 0.000 0.769 30 G HN 0.886 nan 8.290 nan 0.000 0.547 31 D N -0.347 120.044 120.400 -0.015 0.000 2.422 31 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 31 D C 0.933 177.258 176.300 0.042 0.000 1.190 31 D CA -0.847 53.189 54.000 0.060 0.000 0.905 31 D CB 0.151 41.019 40.800 0.114 0.000 1.034 31 D HN 0.293 nan 8.370 nan 0.000 0.507 32 Y N 1.776 122.159 120.300 0.139 0.000 2.181 32 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 32 Y C 1.722 177.442 175.900 -0.300 0.000 1.179 32 Y CA 1.488 59.520 58.100 -0.113 0.000 1.179 32 Y CB -0.562 37.747 38.460 -0.252 0.000 0.973 32 Y HN 0.631 nan 8.280 nan 0.000 0.519 33 H N -1.951 117.226 119.070 0.177 0.000 2.539 33 H HA 0.064 4.620 4.556 -0.000 0.000 0.269 33 H C 0.259 175.540 175.328 -0.078 0.000 0.980 33 H CA 0.227 56.253 56.048 -0.038 0.000 1.152 33 H CB 0.094 29.832 29.762 -0.040 0.000 1.407 33 H HN 0.060 nan 8.280 nan 0.000 0.564 34 D N 1.773 122.207 120.400 0.057 0.000 2.713 34 D HA 0.021 4.661 4.640 -0.000 0.000 0.229 34 D C -0.181 176.122 176.300 0.003 0.000 1.136 34 D CA -0.127 53.894 54.000 0.035 0.000 1.010 34 D CB -0.084 40.755 40.800 0.065 0.000 1.084 34 D HN 0.230 nan 8.370 nan 0.000 0.495 35 Q N -0.185 119.582 119.800 -0.055 0.000 2.286 35 Q HA 0.613 4.953 4.340 -0.000 0.000 0.250 35 Q C 0.751 176.753 176.000 0.005 0.000 1.021 35 Q CA -0.987 54.788 55.803 -0.047 0.000 0.930 35 Q CB 0.775 29.362 28.738 -0.252 0.000 1.266 35 Q HN 0.301 nan 8.270 nan 0.000 0.491 36 G N -0.871 107.971 108.800 0.070 0.000 2.630 36 G HA2 0.516 4.476 3.960 -0.000 0.000 0.223 36 G HA3 0.516 4.476 3.960 -0.000 0.000 0.223 36 G C -0.097 174.842 174.900 0.065 0.000 1.434 36 G CA -0.091 45.048 45.100 0.064 0.000 1.057 36 G HN 0.488 nan 8.290 nan 0.000 0.570 37 G N -1.922 106.914 108.800 0.060 0.000 2.580 37 G HA2 0.362 4.322 3.960 -0.000 0.000 0.278 37 G HA3 0.362 4.322 3.960 -0.000 0.000 0.278 37 G C 0.134 175.080 174.900 0.076 0.000 1.212 37 G CA -0.064 45.068 45.100 0.054 0.000 0.939 37 G HN 0.681 nan 8.290 nan 0.000 0.513 38 N N -0.418 118.322 118.700 0.066 0.000 2.716 38 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 38 N C -0.339 175.226 175.510 0.092 0.000 1.033 38 N CA 0.978 54.070 53.050 0.070 0.000 0.727 38 N CB -1.017 37.500 38.487 0.050 0.000 0.950 38 N HN 0.627 nan 8.380 nan 0.000 0.541 39 H N 0.080 119.155 119.070 0.009 0.000 2.457 39 H HA 0.109 4.665 4.556 -0.000 0.000 0.335 39 H C 1.123 176.426 175.328 -0.042 0.000 1.115 39 H CA -0.682 55.357 56.048 -0.015 0.000 1.219 39 H CB 0.372 30.073 29.762 -0.102 0.000 1.471 39 H HN 0.407 nan 8.280 nan 0.000 0.491 40 W N 5.305 126.734 121.300 0.216 0.000 2.350 40 W HA -0.129 4.531 4.660 -0.000 0.000 0.289 40 W C 0.901 177.564 176.519 0.241 0.000 1.215 40 W CA 0.425 57.888 57.345 0.197 0.000 1.236 40 W CB -0.836 28.699 29.460 0.126 0.000 1.130 40 W HN 0.539 nan 8.180 nan 0.000 0.541 41 I N 1.599 121.521 120.570 -1.081 0.000 3.241 41 I HA -0.178 3.992 4.170 -0.000 0.000 0.280 41 I C 0.762 176.553 176.117 -0.545 0.000 1.320 41 I CA 1.715 62.236 61.300 -1.299 0.000 1.413 41 I CB -0.415 36.739 38.000 -1.410 0.000 1.060 41 I HN -0.126 nan 8.210 nan 0.000 0.500 42 D N -0.432 119.798 120.400 -0.283 0.000 2.582 42 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 42 D C -0.165 176.105 176.300 -0.050 0.000 1.334 42 D CA -0.198 53.692 54.000 -0.183 0.000 0.805 42 D CB 0.162 40.864 40.800 -0.162 0.000 1.087 42 D HN 0.040 nan 8.370 nan 0.000 0.499 43 D N 0.189 120.615 120.400 0.043 0.000 2.494 43 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 43 D C -0.092 176.361 176.300 0.255 0.000 1.153 43 D CA 0.015 54.103 54.000 0.147 0.000 0.954 43 D CB -0.437 40.485 40.800 0.204 0.000 1.034 43 D HN 0.163 nan 8.370 nan 0.000 0.518 44 H N 3.471 122.564 119.070 0.039 0.000 2.692 44 H HA -0.179 4.377 4.556 -0.000 0.000 0.316 44 H C -0.603 174.755 175.328 0.050 0.000 1.176 44 H CA 0.207 56.258 56.048 0.004 0.000 1.142 44 H CB -0.814 28.889 29.762 -0.098 0.000 1.475 44 H HN 0.375 nan 8.280 nan 0.000 0.423 45 I N 1.010 121.610 120.570 0.051 0.000 2.441 45 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 45 I C 1.493 177.593 176.117 -0.028 0.000 1.049 45 I CA 0.047 61.311 61.300 -0.059 0.000 1.381 45 I CB 0.874 38.780 38.000 -0.156 0.000 1.409 45 I HN 0.410 nan 8.210 nan 0.000 0.523 46 A N 5.931 128.754 122.820 0.005 0.000 2.488 46 A HA 0.514 4.834 4.320 -0.000 0.000 0.249 46 A C 0.569 178.264 177.584 0.186 0.000 1.083 46 A CA 0.090 52.184 52.037 0.096 0.000 0.768 46 A CB 0.008 19.082 19.000 0.124 0.000 1.017 46 A HN 0.898 nan 8.150 nan 0.000 0.496 47 T N -0.691 113.984 114.554 0.201 0.000 2.754 47 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 47 T C -2.707 172.062 174.700 0.114 0.000 1.205 47 T CA -1.149 61.128 62.100 0.295 0.000 1.009 47 T CB 1.261 70.340 68.868 0.352 0.000 1.368 47 T HN 0.124 nan 8.240 nan 0.000 0.509 48 P HA 0.149 nan 4.420 nan 0.000 0.230 48 P C 1.106 178.325 177.300 -0.135 0.000 1.158 48 P CA 0.646 63.693 63.100 -0.088 0.000 0.769 48 P CB 0.045 31.651 31.700 -0.156 0.000 0.807 49 M N -1.816 117.686 119.600 -0.165 0.000 2.414 49 M HA 0.095 4.575 4.480 -0.000 0.000 0.251 49 M C 1.567 177.892 176.300 0.042 0.000 1.116 49 M CA 0.750 55.995 55.300 -0.092 0.000 1.056 49 M CB -0.902 31.443 32.600 -0.425 0.000 1.388 49 M HN -0.037 nan 8.290 nan 0.000 0.487 50 S N 1.133 116.834 115.700 0.003 0.000 2.547 50 S HA -0.119 4.350 4.470 -0.000 0.000 0.235 50 S C 1.578 176.037 174.600 -0.235 0.000 0.980 50 S CA 0.652 58.855 58.200 0.004 0.000 0.941 50 S CB -0.653 62.586 63.200 0.065 0.000 0.763 50 S HN 0.637 nan 8.310 nan 0.000 0.532 51 K N -0.361 119.687 120.400 -0.588 0.000 2.365 51 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 51 K C -0.538 175.701 176.600 -0.600 0.000 1.045 51 K CA 0.282 55.905 56.287 -1.106 0.000 0.962 51 K CB -0.345 31.573 32.500 -0.971 0.000 0.759 51 K HN 0.400 nan 8.250 nan 0.000 0.469 52 Y N 2.872 123.090 120.300 -0.136 0.000 2.350 52 Y HA 0.180 4.730 4.550 -0.000 0.000 0.340 52 Y C 1.425 177.308 175.900 -0.028 0.000 1.006 52 Y CA -1.363 56.728 58.100 -0.016 0.000 1.166 52 Y CB 1.364 39.917 38.460 0.156 0.000 1.168 52 Y HN 0.041 nan 8.280 nan 0.000 0.502 53 R N 0.130 120.690 120.500 0.100 0.000 2.117 53 R HA -0.195 4.144 4.340 -0.000 0.000 0.243 53 R C 0.352 176.618 176.300 -0.057 0.000 1.143 53 R CA 2.195 58.313 56.100 0.029 0.000 0.968 53 R CB -0.162 30.156 30.300 0.029 0.000 0.863 53 R HN 0.477 nan 8.270 nan 0.000 0.444 54 D N -0.287 120.001 120.400 -0.187 0.000 2.348 54 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 54 D C 0.382 176.298 176.300 -0.641 0.000 0.970 54 D CA 1.040 54.754 54.000 -0.476 0.000 0.889 54 D CB 0.110 40.459 40.800 -0.752 0.000 0.912 54 D HN 0.433 nan 8.370 nan 0.000 0.524 55 Y N -0.218 120.137 120.300 0.091 0.000 2.682 55 Y HA 0.216 4.766 4.550 -0.000 0.000 0.251 55 Y C 1.758 177.705 175.900 0.080 0.000 1.172 55 Y CA -0.666 57.509 58.100 0.126 0.000 1.186 55 Y CB 0.220 38.801 38.460 0.201 0.000 1.216 55 Y HN -0.108 nan 8.280 nan 0.000 0.540 56 E N 0.598 120.834 120.200 0.061 0.000 2.076 56 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 56 E C 1.915 178.345 176.600 -0.284 0.000 0.979 56 E CA 1.029 57.375 56.400 -0.089 0.000 0.807 56 E CB 0.322 29.971 29.700 -0.085 0.000 0.761 56 E HN 0.330 nan 8.360 nan 0.000 0.454 57 Q N 0.713 120.409 119.800 -0.172 0.000 2.123 57 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 57 Q C 0.120 176.077 176.000 -0.072 0.000 0.966 57 Q CA 0.823 56.543 55.803 -0.138 0.000 0.845 57 Q CB 0.285 29.015 28.738 -0.013 0.000 0.907 57 Q HN 0.080 nan 8.270 nan 0.000 0.439 58 S N -0.948 114.730 115.700 -0.036 0.000 2.557 58 S HA 0.444 4.914 4.470 -0.000 0.000 0.291 58 S C 0.054 174.602 174.600 -0.088 0.000 1.116 58 S CA -0.782 57.383 58.200 -0.058 0.000 0.992 58 S CB 0.979 64.149 63.200 -0.049 0.000 1.028 58 S HN 0.359 nan 8.310 nan 0.000 0.484 59 R N 2.381 122.731 120.500 -0.250 0.000 2.153 59 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 59 R C 1.922 177.665 176.300 -0.929 0.000 1.072 59 R CA 0.945 56.663 56.100 -0.638 0.000 0.990 59 R CB -0.109 29.811 30.300 -0.634 0.000 0.889 59 R HN 0.717 nan 8.270 nan 0.000 0.452 60 Q N 0.332 119.848 119.800 -0.473 0.000 2.170 60 Q HA -0.146 4.193 4.340 -0.000 0.000 0.203 60 Q C 2.196 178.044 176.000 -0.253 0.000 0.976 60 Q CA 1.952 57.548 55.803 -0.345 0.000 0.858 60 Q CB -0.043 28.584 28.738 -0.185 0.000 0.907 60 Q HN 0.339 nan 8.270 nan 0.000 0.433 61 S N 0.762 116.381 115.700 -0.135 0.000 2.400 61 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 61 S C 1.592 176.324 174.600 0.220 0.000 1.025 61 S CA 1.219 59.462 58.200 0.073 0.000 0.993 61 S CB -0.539 62.750 63.200 0.148 0.000 0.808 61 S HN 0.563 nan 8.310 nan 0.000 0.478 62 F N 0.715 120.729 119.950 0.107 0.000 2.765 62 F HA 0.631 5.157 4.527 -0.000 0.000 0.302 62 F C 1.258 176.981 175.800 -0.128 0.000 1.111 62 F CA -0.661 57.240 58.000 -0.165 0.000 1.359 62 F CB -0.616 38.171 39.000 -0.355 0.000 1.097 62 F HN 0.323 nan 8.300 nan 0.000 0.577 63 G N 1.715 110.385 108.800 -0.217 0.000 2.167 63 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.194 63 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.194 63 G C 0.656 175.451 174.900 -0.175 0.000 1.027 63 G CA 0.150 45.173 45.100 -0.128 0.000 0.717 63 G HN 0.584 nan 8.290 nan 0.000 0.501 64 I N 0.442 120.717 120.570 -0.491 0.000 3.176 64 I HA -0.045 4.125 4.170 -0.000 0.000 0.275 64 I C 1.678 177.732 176.117 -0.105 0.000 1.298 64 I CA 1.521 62.640 61.300 -0.302 0.000 1.445 64 I CB 0.050 37.693 38.000 -0.595 0.000 1.075 64 I HN 0.405 nan 8.210 nan 0.000 0.482 65 N N 0.105 118.743 118.700 -0.104 0.000 2.204 65 N HA -0.045 4.695 4.740 -0.000 0.000 0.219 65 N C 1.257 176.765 175.510 -0.003 0.000 1.151 65 N CA 0.664 53.702 53.050 -0.020 0.000 0.867 65 N CB -0.468 37.997 38.487 -0.037 0.000 1.043 65 N HN 0.290 nan 8.380 nan 0.000 0.516 66 V N -1.583 118.323 119.914 -0.015 0.000 2.667 66 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 66 V C 1.914 177.998 176.094 -0.017 0.000 1.065 66 V CA 0.854 63.145 62.300 -0.014 0.000 1.083 66 V CB -0.716 31.095 31.823 -0.021 0.000 0.692 66 V HN 0.144 nan 8.190 nan 0.000 0.468 67 L N 1.006 122.226 121.223 -0.005 0.000 2.068 67 L HA 0.440 4.780 4.340 -0.000 0.000 0.204 67 L C 1.755 178.630 176.870 0.008 0.000 1.076 67 L CA 1.077 55.908 54.840 -0.016 0.000 0.753 67 L CB -1.258 40.797 42.059 -0.006 0.000 0.910 67 L HN 0.670 nan 8.230 nan 0.000 0.439 68 G N -0.106 108.728 108.800 0.057 0.000 2.693 68 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 68 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 68 G C -0.244 174.725 174.900 0.115 0.000 1.354 68 G CA -0.336 44.825 45.100 0.102 0.000 0.873 68 G HN 0.115 nan 8.290 nan 0.000 0.562 69 T N 0.778 115.425 114.554 0.155 0.000 2.799 69 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 69 T C 0.110 174.930 174.700 0.199 0.000 0.973 69 T CA 0.042 62.224 62.100 0.136 0.000 1.035 69 T CB 1.508 70.437 68.868 0.102 0.000 0.932 69 T HN 1.074 nan 8.240 nan 0.000 0.469 70 L N 4.647 125.962 121.223 0.153 0.000 2.295 70 L HA 0.714 5.054 4.340 -0.000 0.000 0.285 70 L C -1.320 175.660 176.870 0.183 0.000 1.035 70 L CA -0.399 54.556 54.840 0.193 0.000 0.806 70 L CB 0.560 42.704 42.059 0.142 0.000 1.214 70 L HN 0.531 nan 8.230 nan 0.000 0.426 71 I N 5.543 126.276 120.570 0.271 0.000 2.418 71 I HA 0.485 4.654 4.170 -0.000 0.000 0.287 71 I C -0.796 175.539 176.117 0.363 0.000 1.008 71 I CA -0.383 61.110 61.300 0.321 0.000 1.104 71 I CB 2.033 40.256 38.000 0.373 0.000 1.264 71 I HN 0.278 nan 8.210 nan 0.000 0.438 72 V N 5.659 125.762 119.914 0.314 0.000 2.448 72 V HA 0.489 4.608 4.120 -0.000 0.000 0.295 72 V C -0.333 175.975 176.094 0.357 0.000 1.025 72 V CA -0.618 61.839 62.300 0.260 0.000 0.859 72 V CB 1.829 33.747 31.823 0.157 0.000 0.988 72 V HN 0.735 nan 8.190 nan 0.000 0.431 73 E N 3.508 123.915 120.200 0.346 0.000 2.234 73 E HA 0.662 5.012 4.350 -0.000 0.000 0.266 73 E C -1.829 174.927 176.600 0.259 0.000 0.877 73 E CA -0.489 56.149 56.400 0.397 0.000 0.758 73 E CB 2.306 32.345 29.700 0.565 0.000 1.170 73 E HN 0.458 nan 8.360 nan 0.000 0.415 74 V N 3.992 124.051 119.914 0.242 0.000 2.459 74 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 74 V C -0.283 175.919 176.094 0.180 0.000 1.029 74 V CA -0.642 61.766 62.300 0.180 0.000 0.874 74 V CB 1.613 33.521 31.823 0.141 0.000 0.985 74 V HN 0.707 nan 8.190 nan 0.000 0.438 75 E N 2.853 123.150 120.200 0.162 0.000 2.187 75 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 75 E C -0.375 176.268 176.600 0.071 0.000 0.896 75 E CA -0.562 55.923 56.400 0.143 0.000 0.766 75 E CB 1.900 31.716 29.700 0.195 0.000 1.142 75 E HN 0.853 nan 8.360 nan 0.000 0.408 76 A N 3.473 126.331 122.820 0.063 0.000 2.257 76 A HA 0.181 4.501 4.320 -0.000 0.000 0.289 76 A C 0.906 178.491 177.584 0.001 0.000 1.095 76 A CA -0.369 51.684 52.037 0.027 0.000 0.836 76 A CB 0.515 19.543 19.000 0.046 0.000 1.111 76 A HN 0.821 nan 8.150 nan 0.000 0.497 77 E N 0.960 121.148 120.200 -0.020 0.000 2.209 77 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 77 E C 0.868 177.469 176.600 0.002 0.000 0.993 77 E CA 1.456 57.839 56.400 -0.028 0.000 0.819 77 E CB -0.196 29.487 29.700 -0.028 0.000 0.745 77 E HN 0.775 nan 8.360 nan 0.000 0.477 78 N N 0.302 119.012 118.700 0.017 0.000 2.370 78 N HA -0.058 4.681 4.740 -0.000 0.000 0.198 78 N C 0.108 175.640 175.510 0.037 0.000 1.156 78 N CA 0.133 53.198 53.050 0.025 0.000 0.839 78 N CB -0.043 38.461 38.487 0.027 0.000 0.989 78 N HN 0.055 nan 8.380 nan 0.000 0.468 79 R N -2.146 118.380 120.500 0.045 0.000 3.840 79 R HA -0.187 4.153 4.340 -0.000 0.000 0.464 79 R C -0.518 175.827 176.300 0.074 0.000 0.986 79 R CA 0.958 57.096 56.100 0.063 0.000 1.305 79 R CB -1.872 28.462 30.300 0.056 0.000 1.950 79 R HN 0.461 nan 8.270 nan 0.000 0.526 80 Q N 1.302 121.144 119.800 0.070 0.000 2.373 80 Q HA 0.233 4.573 4.340 -0.000 0.000 0.255 80 Q C 0.539 176.605 176.000 0.110 0.000 0.980 80 Q CA 0.893 56.745 55.803 0.083 0.000 0.882 80 Q CB 1.200 29.981 28.738 0.073 0.000 1.249 80 Q HN 0.256 nan 8.270 nan 0.000 0.438 81 T N -1.732 112.902 114.554 0.134 0.000 2.916 81 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 81 T C -0.225 174.611 174.700 0.226 0.000 1.055 81 T CA -0.782 61.426 62.100 0.179 0.000 1.009 81 T CB 2.006 70.989 68.868 0.191 0.000 1.118 81 T HN 0.622 nan 8.240 nan 0.000 0.497 82 G N 0.694 109.657 108.800 0.272 0.000 2.612 82 G HA2 0.773 4.732 3.960 -0.000 0.000 0.298 82 G HA3 0.773 4.732 3.960 -0.000 0.000 0.298 82 G C -1.458 173.697 174.900 0.425 0.000 1.336 82 G CA -1.126 44.164 45.100 0.317 0.000 0.953 82 G HN 1.119 nan 8.290 nan 0.000 0.482 83 F N -0.640 119.450 119.950 0.233 0.000 2.779 83 F HA 0.921 5.448 4.527 -0.000 0.000 0.316 83 F C -0.563 175.370 175.800 0.221 0.000 1.164 83 F CA -0.980 57.151 58.000 0.217 0.000 0.924 83 F CB 1.402 40.526 39.000 0.205 0.000 1.348 83 F HN 1.144 nan 8.300 nan 0.000 0.467 84 A N 0.695 123.502 122.820 -0.023 0.000 2.586 84 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 84 A C -1.613 175.928 177.584 -0.072 0.000 1.086 84 A CA -0.230 51.622 52.037 -0.308 0.000 0.665 84 A CB 1.210 19.937 19.000 -0.455 0.000 1.279 84 A HN 2.193 nan 8.150 nan 0.000 0.423 85 V N -2.037 117.701 119.914 -0.293 0.000 3.040 85 V HA 1.025 5.145 4.120 -0.000 0.000 0.312 85 V C -0.259 175.633 176.094 -0.337 0.000 1.115 85 V CA 0.165 62.350 62.300 -0.192 0.000 0.998 85 V CB 1.295 33.012 31.823 -0.177 0.000 1.042 85 V HN 2.079 nan 8.190 nan 0.000 0.433 86 S N 0.619 116.225 115.700 -0.157 0.000 2.724 86 S HA 0.625 5.095 4.470 -0.000 0.000 0.278 86 S C -0.823 173.826 174.600 0.082 0.000 1.190 86 S CA -0.004 58.181 58.200 -0.025 0.000 0.860 86 S CB 1.739 64.984 63.200 0.074 0.000 1.206 86 S HN 1.143 nan 8.310 nan 0.000 0.507 87 T N 1.838 116.527 114.554 0.225 0.000 2.753 87 T HA 0.747 5.097 4.350 -0.000 0.000 0.297 87 T C 0.455 175.186 174.700 0.052 0.000 0.981 87 T CA 0.321 62.507 62.100 0.142 0.000 0.956 87 T CB 0.911 69.888 68.868 0.181 0.000 0.936 87 T HN 1.064 nan 8.240 nan 0.000 0.463 88 A N 2.436 125.286 122.820 0.052 0.000 2.025 88 A HA 0.605 4.925 4.320 -0.000 0.000 0.162 88 A C 1.255 178.851 177.584 0.019 0.000 1.995 88 A CA 0.632 52.685 52.037 0.028 0.000 1.547 88 A CB -0.715 18.314 19.000 0.050 0.000 1.629 88 A HN 1.506 nan 8.150 nan 0.000 0.309 89 G N 0.454 109.290 108.800 0.060 0.000 2.596 89 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.295 89 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.295 89 G C 0.828 175.671 174.900 -0.094 0.000 1.240 89 G CA 1.373 46.480 45.100 0.010 0.000 0.985 89 G HN 0.917 nan 8.290 nan 0.000 0.555 90 E N -0.298 119.573 120.200 -0.548 0.000 2.058 90 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 90 E C 2.863 179.497 176.600 0.057 0.000 0.997 90 E CA 1.850 57.994 56.400 -0.427 0.000 0.801 90 E CB -0.198 29.085 29.700 -0.694 0.000 0.746 90 E HN 0.562 nan 8.360 nan 0.000 0.450 91 M N -0.348 119.250 119.600 -0.002 0.000 2.213 91 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 91 M C 2.355 178.727 176.300 0.120 0.000 1.062 91 M CA 1.371 56.705 55.300 0.056 0.000 1.105 91 M CB -0.274 32.306 32.600 -0.033 0.000 1.385 91 M HN 0.249 nan 8.290 nan 0.000 0.417 92 G N -0.260 108.599 108.800 0.099 0.000 2.422 92 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G C 1.499 176.493 174.900 0.157 0.000 1.146 92 G CA 0.953 46.125 45.100 0.119 0.000 0.769 92 G HN 0.467 nan 8.290 nan 0.000 0.547 93 C N -0.257 119.176 119.300 0.221 0.000 2.429 93 C HA 0.014 4.473 4.460 -0.000 0.000 0.277 93 C C 2.406 177.490 174.990 0.157 0.000 1.262 93 C CA 0.658 59.836 59.018 0.267 0.000 1.733 93 C CB -1.234 26.779 27.740 0.456 0.000 2.010 93 C HN 0.492 nan 8.230 nan 0.000 0.483 94 F N 1.650 121.527 119.950 -0.122 0.000 2.069 94 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 94 F C 2.173 177.808 175.800 -0.274 0.000 1.113 94 F CA 1.775 59.394 58.000 -0.635 0.000 1.214 94 F CB -0.331 38.323 39.000 -0.576 0.000 0.978 94 F HN 0.138 nan 8.300 nan 0.000 0.474 95 I N -0.475 120.236 120.570 0.235 0.000 2.208 95 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 95 I C 2.210 178.361 176.117 0.058 0.000 1.097 95 I CA 1.243 62.679 61.300 0.226 0.000 1.363 95 I CB -0.621 37.526 38.000 0.246 0.000 1.051 95 I HN 0.068 nan 8.210 nan 0.000 0.413 96 V N 0.483 120.401 119.914 0.008 0.000 2.283 96 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 96 V C 2.399 178.397 176.094 -0.161 0.000 1.039 96 V CA 1.695 63.971 62.300 -0.041 0.000 1.016 96 V CB -0.563 31.259 31.823 -0.001 0.000 0.650 96 V HN 0.391 nan 8.190 nan 0.000 0.449 97 E N 0.032 120.117 120.200 -0.192 0.000 2.208 97 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 97 E C 1.772 178.127 176.600 -0.407 0.000 0.988 97 E CA 0.675 56.907 56.400 -0.281 0.000 0.828 97 E CB -0.039 29.627 29.700 -0.056 0.000 0.763 97 E HN 0.450 nan 8.360 nan 0.000 0.478 98 K N -0.699 119.412 120.400 -0.480 0.000 2.358 98 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 98 K C 1.122 177.565 176.600 -0.262 0.000 1.030 98 K CA 0.257 56.230 56.287 -0.522 0.000 1.097 98 K CB 0.809 32.646 32.500 -1.105 0.000 0.862 98 K HN 0.336 nan 8.250 nan 0.000 0.534 99 H N -0.920 117.993 119.070 -0.260 0.000 1.837 99 H HA 0.221 4.777 4.556 -0.000 0.000 0.168 99 H C 1.546 176.816 175.328 -0.095 0.000 0.966 99 H CA -0.053 55.934 56.048 -0.101 0.000 1.037 99 H CB 0.402 30.216 29.762 0.088 0.000 1.008 99 H HN -0.139 nan 8.280 nan 0.000 0.340 100 L N 2.560 123.759 121.223 -0.039 0.000 2.191 100 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 100 L C 2.246 179.064 176.870 -0.086 0.000 1.103 100 L CA 1.142 55.975 54.840 -0.011 0.000 0.769 100 L CB -0.620 41.444 42.059 0.007 0.000 0.908 100 L HN 0.526 nan 8.230 nan 0.000 0.438 101 N N 2.284 120.861 118.700 -0.206 0.000 2.192 101 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 101 N C 1.793 177.164 175.510 -0.232 0.000 1.013 101 N CA 1.886 54.787 53.050 -0.247 0.000 0.863 101 N CB -0.571 37.584 38.487 -0.552 0.000 0.990 101 N HN 0.551 nan 8.380 nan 0.000 0.430 102 R N -0.435 119.834 120.500 -0.385 0.000 2.189 102 R HA -0.026 4.313 4.340 -0.000 0.000 0.223 102 R C 0.963 176.985 176.300 -0.463 0.000 1.092 102 R CA 1.094 56.918 56.100 -0.461 0.000 0.989 102 R CB -0.540 29.395 30.300 -0.610 0.000 0.876 102 R HN 0.174 nan 8.270 nan 0.000 0.457 103 F N 0.490 120.413 119.950 -0.045 0.000 2.698 103 F HA 0.305 4.832 4.527 -0.000 0.000 0.295 103 F C 1.846 177.618 175.800 -0.046 0.000 1.124 103 F CA -0.188 57.784 58.000 -0.046 0.000 1.426 103 F CB 0.014 38.973 39.000 -0.067 0.000 1.120 103 F HN -0.112 nan 8.300 nan 0.000 0.583 104 I N -0.368 120.251 120.570 0.082 0.000 2.364 104 I HA -0.046 4.124 4.170 -0.000 0.000 0.241 104 I C 0.598 176.726 176.117 0.017 0.000 1.082 104 I CA 0.370 61.697 61.300 0.045 0.000 1.401 104 I CB -0.384 37.639 38.000 0.037 0.000 1.126 104 I HN -0.134 nan 8.210 nan 0.000 0.429 105 E N 1.378 121.582 120.200 0.008 0.000 2.415 105 E HA 0.207 4.556 4.350 -0.000 0.000 0.263 105 E C 0.807 177.401 176.600 -0.010 0.000 0.995 105 E CA 0.754 57.158 56.400 0.006 0.000 0.915 105 E CB 0.370 30.093 29.700 0.038 0.000 0.951 105 E HN 0.537 nan 8.360 nan 0.000 0.449 106 G N 2.548 111.335 108.800 -0.022 0.000 2.232 106 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.226 106 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.226 106 G C 0.354 175.241 174.900 -0.022 0.000 0.996 106 G CA 0.035 45.121 45.100 -0.023 0.000 0.626 106 G HN 0.397 nan 8.290 nan 0.000 0.509 107 K N 0.300 120.687 120.400 -0.021 0.000 2.107 107 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 107 K C 0.842 177.414 176.600 -0.047 0.000 1.012 107 K CA -0.010 56.258 56.287 -0.031 0.000 0.920 107 K CB 0.849 33.330 32.500 -0.032 0.000 1.033 107 K HN 0.469 nan 8.250 nan 0.000 0.478 108 C N 2.136 121.396 119.300 -0.066 0.000 2.539 108 C HA 0.167 4.627 4.460 -0.000 0.000 0.392 108 C C 2.060 176.978 174.990 -0.120 0.000 1.269 108 C CA -0.433 58.539 59.018 -0.076 0.000 2.250 108 C CB -0.234 27.456 27.740 -0.084 0.000 2.584 108 C HN 0.684 nan 8.230 nan 0.000 0.589 109 V N 3.267 123.124 119.914 -0.095 0.000 2.867 109 V HA -0.054 4.066 4.120 -0.000 0.000 0.260 109 V C 1.827 177.676 176.094 -0.409 0.000 1.099 109 V CA 2.296 64.523 62.300 -0.122 0.000 1.122 109 V CB -1.383 30.467 31.823 0.044 0.000 0.708 109 V HN 1.020 nan 8.190 nan 0.000 0.490 110 S N -0.912 114.488 115.700 -0.500 0.000 2.548 110 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 110 S C 0.887 175.131 174.600 -0.593 0.000 0.976 110 S CA 0.280 57.936 58.200 -0.907 0.000 0.908 110 S CB -0.380 62.458 63.200 -0.603 0.000 0.781 110 S HN 0.567 nan 8.310 nan 0.000 0.519 111 D N 1.925 122.104 120.400 -0.368 0.000 2.652 111 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 111 D C 1.164 177.309 176.300 -0.259 0.000 1.232 111 D CA -0.019 53.832 54.000 -0.249 0.000 0.863 111 D CB -0.214 40.500 40.800 -0.144 0.000 1.023 111 D HN 0.474 nan 8.370 nan 0.000 0.474 112 I N 0.226 120.549 120.570 -0.411 0.000 2.142 112 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 112 I C 2.306 178.314 176.117 -0.183 0.000 1.078 112 I CA 1.095 62.155 61.300 -0.400 0.000 1.343 112 I CB -0.067 37.434 38.000 -0.832 0.000 1.046 112 I HN -0.041 nan 8.210 nan 0.000 0.405 113 K N 0.261 120.575 120.400 -0.144 0.000 2.148 113 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 113 K C 2.067 178.676 176.600 0.016 0.000 1.050 113 K CA 1.045 57.327 56.287 -0.010 0.000 0.942 113 K CB -0.216 32.287 32.500 0.005 0.000 0.724 113 K HN 0.162 nan 8.250 nan 0.000 0.446 114 L N 1.582 122.783 121.223 -0.037 0.000 2.005 114 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 114 L C 1.916 178.768 176.870 -0.032 0.000 1.072 114 L CA 1.514 56.335 54.840 -0.032 0.000 0.744 114 L CB -0.306 41.726 42.059 -0.045 0.000 0.895 114 L HN 0.077 nan 8.230 nan 0.000 0.433 115 I N -0.835 119.717 120.570 -0.029 0.000 2.286 115 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 115 I C 2.595 178.693 176.117 -0.032 0.000 1.115 115 I CA 1.481 62.770 61.300 -0.018 0.000 1.392 115 I CB -0.648 37.349 38.000 -0.005 0.000 1.065 115 I HN 0.478 nan 8.210 nan 0.000 0.418 116 H N 0.719 119.745 119.070 -0.073 0.000 2.321 116 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 116 H C 1.759 177.035 175.328 -0.087 0.000 1.087 116 H CA 2.321 58.337 56.048 -0.053 0.000 1.319 116 H CB 0.058 29.823 29.762 0.004 0.000 1.379 116 H HN 0.335 nan 8.280 nan 0.000 0.501 117 D N -0.110 120.267 120.400 -0.040 0.000 2.144 117 D HA -0.131 4.508 4.640 -0.000 0.000 0.200 117 D C 2.308 178.473 176.300 -0.225 0.000 0.978 117 D CA 1.120 55.057 54.000 -0.105 0.000 0.833 117 D CB 0.097 40.877 40.800 -0.035 0.000 0.961 117 D HN 0.474 nan 8.370 nan 0.000 0.470 118 Q N -0.723 118.909 119.800 -0.280 0.000 2.123 118 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 118 Q C 2.297 177.835 176.000 -0.769 0.000 0.966 118 Q CA 0.846 56.339 55.803 -0.517 0.000 0.845 118 Q CB -0.061 28.356 28.738 -0.536 0.000 0.907 118 Q HN 0.447 nan 8.270 nan 0.000 0.439 119 M N 0.284 119.541 119.600 -0.571 0.000 2.117 119 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 119 M C 2.136 178.185 176.300 -0.418 0.000 1.065 119 M CA 1.368 56.372 55.300 -0.494 0.000 1.114 119 M CB -0.266 32.151 32.600 -0.306 0.000 1.361 119 M HN 0.223 nan 8.290 nan 0.000 0.408 120 L N -0.578 120.411 121.223 -0.391 0.000 2.056 120 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 120 L C 2.717 179.450 176.870 -0.227 0.000 1.078 120 L CA 1.360 56.021 54.840 -0.298 0.000 0.749 120 L CB -1.222 40.675 42.059 -0.269 0.000 0.901 120 L HN 0.391 nan 8.230 nan 0.000 0.433 121 G N -0.528 108.136 108.800 -0.226 0.000 2.402 121 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.216 121 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.216 121 G C 1.709 176.554 174.900 -0.092 0.000 1.162 121 G CA 0.729 45.743 45.100 -0.144 0.000 0.777 121 G HN 0.458 nan 8.290 nan 0.000 0.539 122 A N 0.407 123.118 122.820 -0.182 0.000 2.066 122 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 122 A C 2.405 180.119 177.584 0.216 0.000 1.157 122 A CA 2.235 54.300 52.037 0.048 0.000 0.670 122 A CB -0.451 18.510 19.000 -0.066 0.000 0.804 122 A HN 0.515 nan 8.150 nan 0.000 0.453 123 T N -4.202 110.288 114.554 -0.106 0.000 3.054 123 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 123 T C 1.555 175.952 174.700 -0.505 0.000 1.035 123 T CA 0.587 62.416 62.100 -0.450 0.000 0.941 123 T CB -0.256 68.218 68.868 -0.656 0.000 1.026 123 T HN 0.282 nan 8.240 nan 0.000 0.533 124 M N 1.592 121.084 119.600 -0.179 0.000 2.195 124 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 124 M C 1.924 178.199 176.300 -0.042 0.000 1.066 124 M CA 1.876 57.113 55.300 -0.105 0.000 1.089 124 M CB -0.318 32.273 32.600 -0.014 0.000 1.377 124 M HN 0.626 nan 8.290 nan 0.000 0.411 125 Y N -0.742 119.564 120.300 0.008 0.000 2.571 125 Y HA -0.131 4.419 4.550 -0.000 0.000 0.294 125 Y C 1.121 177.116 175.900 0.159 0.000 1.141 125 Y CA 0.874 59.025 58.100 0.085 0.000 1.308 125 Y CB -0.991 37.544 38.460 0.126 0.000 1.002 125 Y HN 0.505 nan 8.280 nan 0.000 0.551 126 Y N -1.618 118.406 120.300 -0.459 0.000 2.729 126 Y HA 0.375 4.925 4.550 -0.000 0.000 0.266 126 Y C 1.593 177.368 175.900 -0.208 0.000 1.064 126 Y CA -0.284 57.615 58.100 -0.336 0.000 1.251 126 Y CB -0.566 37.596 38.460 -0.496 0.000 1.379 126 Y HN 0.065 nan 8.280 nan 0.000 0.569 127 S N 0.128 115.556 115.700 -0.453 0.000 2.461 127 S HA 0.212 4.682 4.470 -0.000 0.000 0.228 127 S C 1.950 176.466 174.600 -0.140 0.000 1.005 127 S CA 0.762 58.761 58.200 -0.334 0.000 0.942 127 S CB -0.778 62.213 63.200 -0.349 0.000 0.776 127 S HN 1.299 nan 8.310 nan 0.000 0.514 128 G N 0.904 109.648 108.800 -0.094 0.000 2.168 128 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 128 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 128 G C 0.555 175.430 174.900 -0.042 0.000 0.997 128 G CA 0.434 45.503 45.100 -0.052 0.000 0.708 128 G HN 1.325 nan 8.290 nan 0.000 0.520 129 S N -2.269 113.402 115.700 -0.049 0.000 3.445 129 S HA 0.062 4.532 4.470 -0.000 0.000 0.319 129 S C 1.597 176.204 174.600 0.013 0.000 1.209 129 S CA 1.956 60.148 58.200 -0.012 0.000 0.934 129 S CB -1.333 61.876 63.200 0.015 0.000 0.999 129 S HN 2.645 nan 8.310 nan 0.000 0.582 130 G N -1.654 107.140 108.800 -0.009 0.000 2.313 130 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 130 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 130 G C 0.018 174.903 174.900 -0.026 0.000 1.356 130 G CA 0.677 45.785 45.100 0.012 0.000 0.833 130 G HN 1.654 nan 8.290 nan 0.000 0.552 131 G N -0.988 107.794 108.800 -0.029 0.000 2.598 131 G HA2 0.112 4.072 3.960 -0.000 0.000 0.244 131 G HA3 0.112 4.072 3.960 -0.000 0.000 0.244 131 G C 1.217 176.065 174.900 -0.086 0.000 1.302 131 G CA 0.583 45.629 45.100 -0.091 0.000 0.903 131 G HN 2.207 nan 8.290 nan 0.000 0.575 132 L N 0.223 121.389 121.223 -0.094 0.000 2.040 132 L HA -0.212 4.127 4.340 -0.000 0.000 0.228 132 L C 3.127 179.985 176.870 -0.020 0.000 1.092 132 L CA 3.588 58.391 54.840 -0.062 0.000 0.805 132 L CB -1.041 40.990 42.059 -0.045 0.000 0.905 132 L HN 0.977 nan 8.230 nan 0.000 0.443 133 V N -1.053 118.851 119.914 -0.017 0.000 2.343 133 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 133 V C 2.469 178.543 176.094 -0.033 0.000 1.051 133 V CA 2.030 64.317 62.300 -0.021 0.000 1.036 133 V CB -0.651 31.111 31.823 -0.102 0.000 0.654 133 V HN 0.589 nan 8.190 nan 0.000 0.451 134 M N 0.844 120.431 119.600 -0.023 0.000 2.229 134 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 134 M C 1.774 178.123 176.300 0.082 0.000 1.063 134 M CA 1.481 56.795 55.300 0.023 0.000 1.114 134 M CB -0.907 31.729 32.600 0.059 0.000 1.387 134 M HN 0.316 nan 8.290 nan 0.000 0.420 135 N N -0.713 118.032 118.700 0.076 0.000 2.120 135 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 135 N C 1.560 177.137 175.510 0.111 0.000 1.024 135 N CA 2.006 55.138 53.050 0.136 0.000 0.852 135 N CB -0.841 37.667 38.487 0.036 0.000 1.003 135 N HN 0.398 nan 8.380 nan 0.000 0.424 136 T N 1.489 116.083 114.554 0.066 0.000 2.737 136 T HA 0.044 4.394 4.350 -0.000 0.000 0.265 136 T C 2.076 176.808 174.700 0.054 0.000 1.038 136 T CA 0.626 62.764 62.100 0.063 0.000 1.144 136 T CB -0.183 68.722 68.868 0.062 0.000 0.866 136 T HN 0.169 nan 8.240 nan 0.000 0.434 137 I N 1.244 121.834 120.570 0.034 0.000 2.226 137 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 137 I C 2.674 178.845 176.117 0.091 0.000 1.100 137 I CA 0.983 62.296 61.300 0.021 0.000 1.374 137 I CB -0.385 37.587 38.000 -0.047 0.000 1.057 137 I HN 0.196 nan 8.210 nan 0.000 0.413 138 S N -0.134 115.636 115.700 0.117 0.000 2.368 138 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 138 S C 2.172 176.814 174.600 0.071 0.000 1.030 138 S CA 1.454 59.736 58.200 0.136 0.000 0.999 138 S CB -0.673 62.619 63.200 0.154 0.000 0.844 138 S HN 0.570 nan 8.310 nan 0.000 0.459 139 C N 1.397 120.723 119.300 0.043 0.000 2.429 139 C HA -0.029 4.430 4.460 -0.000 0.000 0.277 139 C C 2.636 177.642 174.990 0.027 0.000 1.262 139 C CA 0.747 59.755 59.018 -0.017 0.000 1.733 139 C CB -1.299 26.450 27.740 0.015 0.000 2.010 139 C HN 0.414 nan 8.230 nan 0.000 0.483 140 V N 0.626 120.581 119.914 0.069 0.000 2.307 140 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 140 V C 2.159 178.324 176.094 0.119 0.000 1.045 140 V CA 2.587 64.939 62.300 0.087 0.000 1.024 140 V CB -0.846 31.020 31.823 0.072 0.000 0.651 140 V HN 0.593 nan 8.190 nan 0.000 0.449 141 D N 0.017 120.515 120.400 0.162 0.000 2.104 141 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 141 D C 2.040 178.539 176.300 0.333 0.000 0.994 141 D CA 1.562 55.710 54.000 0.246 0.000 0.830 141 D CB -0.158 40.838 40.800 0.326 0.000 0.959 141 D HN 0.380 nan 8.370 nan 0.000 0.452 142 L N -0.075 121.289 121.223 0.236 0.000 2.093 142 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 142 L C 2.611 179.678 176.870 0.329 0.000 1.085 142 L CA 1.031 56.026 54.840 0.259 0.000 0.755 142 L CB -0.531 41.379 42.059 -0.249 0.000 0.904 142 L HN 0.096 nan 8.230 nan 0.000 0.435 143 A N 0.154 123.074 122.820 0.167 0.000 1.933 143 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 143 A C 2.256 179.971 177.584 0.217 0.000 1.175 143 A CA 1.372 53.521 52.037 0.186 0.000 0.628 143 A CB -0.623 18.476 19.000 0.165 0.000 0.814 143 A HN 0.354 nan 8.150 nan 0.000 0.444 144 L N -2.774 118.549 121.223 0.168 0.000 2.056 144 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 144 L C 2.603 179.518 176.870 0.074 0.000 1.078 144 L CA 1.314 56.190 54.840 0.060 0.000 0.749 144 L CB -0.523 41.493 42.059 -0.071 0.000 0.901 144 L HN 0.599 nan 8.230 nan 0.000 0.433 145 W N 0.645 122.060 121.300 0.192 0.000 2.358 145 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 145 W C 2.402 178.956 176.519 0.057 0.000 1.208 145 W CA 1.407 58.852 57.345 0.166 0.000 1.274 145 W CB -0.282 29.291 29.460 0.187 0.000 1.138 145 W HN 0.223 nan 8.180 nan 0.000 0.515 146 D N 0.080 120.702 120.400 0.370 0.000 2.104 146 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 146 D C 2.037 178.432 176.300 0.158 0.000 0.994 146 D CA 1.512 55.637 54.000 0.209 0.000 0.830 146 D CB -0.386 40.630 40.800 0.360 0.000 0.959 146 D HN -0.008 nan 8.370 nan 0.000 0.452 147 L N -0.366 120.975 121.223 0.196 0.000 2.017 147 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 147 L C 2.037 179.012 176.870 0.176 0.000 1.073 147 L CA 1.595 56.538 54.840 0.171 0.000 0.745 147 L CB -1.042 41.112 42.059 0.158 0.000 0.894 147 L HN 0.100 nan 8.230 nan 0.000 0.432 148 F N 0.675 120.619 119.950 -0.010 0.000 2.095 148 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 148 F C 2.219 178.010 175.800 -0.015 0.000 1.104 148 F CA 1.552 59.525 58.000 -0.044 0.000 1.232 148 F CB -1.153 37.767 39.000 -0.134 0.000 0.987 148 F HN 0.145 nan 8.300 nan 0.000 0.475 149 G N -0.129 108.622 108.800 -0.083 0.000 2.422 149 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 149 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 149 G C 1.798 176.607 174.900 -0.151 0.000 1.146 149 G CA 0.685 45.651 45.100 -0.225 0.000 0.769 149 G HN 0.357 nan 8.290 nan 0.000 0.547 150 K N -0.154 120.217 120.400 -0.049 0.000 2.148 150 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 150 K C 2.501 179.094 176.600 -0.011 0.000 1.050 150 K CA 0.594 56.877 56.287 -0.007 0.000 0.942 150 K CB -0.043 32.492 32.500 0.059 0.000 0.724 150 K HN 0.213 nan 8.250 nan 0.000 0.446 151 V N 0.588 120.498 119.914 -0.007 0.000 2.379 151 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 151 V C 2.073 178.135 176.094 -0.054 0.000 1.044 151 V CA 1.328 63.631 62.300 0.005 0.000 1.036 151 V CB -0.027 31.838 31.823 0.070 0.000 0.664 151 V HN 0.059 nan 8.190 nan 0.000 0.453 152 V N 0.138 119.956 119.914 -0.160 0.000 2.719 152 V HA 0.169 4.289 4.120 -0.000 0.000 0.252 152 V C 1.752 177.761 176.094 -0.141 0.000 1.065 152 V CA 1.494 63.673 62.300 -0.202 0.000 1.086 152 V CB -0.525 31.045 31.823 -0.422 0.000 0.700 152 V HN 0.782 nan 8.190 nan 0.000 0.467 153 G N 0.211 108.937 108.800 -0.125 0.000 2.142 153 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 153 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 153 G C -0.290 174.547 174.900 -0.105 0.000 1.015 153 G CA 0.147 45.196 45.100 -0.085 0.000 0.716 153 G HN 0.404 nan 8.290 nan 0.000 0.508 154 L N 0.513 121.646 121.223 -0.151 0.000 2.388 154 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 154 L C -2.069 174.695 176.870 -0.177 0.000 0.998 154 L CA -2.628 52.111 54.840 -0.168 0.000 0.817 154 L CB 2.908 44.845 42.059 -0.203 0.000 1.338 154 L HN -0.090 nan 8.230 nan 0.000 0.414 155 P HA 0.061 nan 4.420 nan 0.000 0.274 155 P C 0.786 177.981 177.300 -0.174 0.000 1.231 155 P CA -0.301 62.739 63.100 -0.101 0.000 0.790 155 P CB 1.502 33.210 31.700 0.013 0.000 0.951 156 V N 2.321 122.092 119.914 -0.237 0.000 2.392 156 V HA -0.285 3.834 4.120 -0.000 0.000 0.249 156 V C 2.413 178.489 176.094 -0.029 0.000 1.059 156 V CA 2.415 64.562 62.300 -0.255 0.000 1.051 156 V CB -1.881 29.518 31.823 -0.707 0.000 0.658 156 V HN 0.641 nan 8.190 nan 0.000 0.455 157 Y N 1.043 121.449 120.300 0.177 0.000 2.333 157 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 157 Y C 2.158 178.040 175.900 -0.031 0.000 1.144 157 Y CA 1.405 59.511 58.100 0.011 0.000 1.228 157 Y CB -0.603 37.810 38.460 -0.079 0.000 0.985 157 Y HN 0.137 nan 8.280 nan 0.000 0.542 158 K N 0.509 120.582 120.400 -0.544 0.000 2.186 158 K HA 0.078 4.397 4.320 -0.000 0.000 0.202 158 K C 1.965 178.466 176.600 -0.165 0.000 1.052 158 K CA 0.981 57.023 56.287 -0.409 0.000 0.965 158 K CB -0.107 32.084 32.500 -0.515 0.000 0.746 158 K HN 0.367 nan 8.250 nan 0.000 0.457 159 L N 1.001 122.146 121.223 -0.129 0.000 2.131 159 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 159 L C 2.064 178.957 176.870 0.038 0.000 1.092 159 L CA 1.015 55.844 54.840 -0.018 0.000 0.759 159 L CB -0.305 41.790 42.059 0.060 0.000 0.903 159 L HN 0.176 nan 8.230 nan 0.000 0.435 160 L N -0.715 120.502 121.223 -0.010 0.000 2.465 160 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 160 L C 1.351 178.243 176.870 0.035 0.000 1.145 160 L CA 0.850 55.689 54.840 -0.001 0.000 0.834 160 L CB -0.322 41.701 42.059 -0.060 0.000 0.944 160 L HN 0.520 nan 8.230 nan 0.000 0.451 161 G N -1.077 107.740 108.800 0.028 0.000 2.173 161 G HA2 0.105 4.065 3.960 -0.000 0.000 0.142 161 G HA3 0.105 4.065 3.960 -0.000 0.000 0.142 161 G C 0.480 175.409 174.900 0.049 0.000 1.019 161 G CA -0.346 44.776 45.100 0.038 0.000 0.699 161 G HN 0.674 nan 8.290 nan 0.000 0.495 162 G N -0.723 108.117 108.800 0.067 0.000 2.787 162 G HA2 0.427 4.387 3.960 -0.000 0.000 0.685 162 G HA3 0.427 4.387 3.960 -0.000 0.000 0.685 162 G C 0.403 175.406 174.900 0.172 0.000 1.437 162 G CA 0.721 45.910 45.100 0.150 0.000 0.872 162 G HN 2.102 nan 8.290 nan 0.000 0.566 163 A N -0.654 122.283 122.820 0.195 0.000 2.371 163 A HA 0.720 5.039 4.320 -0.000 0.000 0.257 163 A C 1.582 179.150 177.584 -0.025 0.000 1.089 163 A CA 0.655 52.675 52.037 -0.028 0.000 0.794 163 A CB 0.977 19.848 19.000 -0.215 0.000 1.029 163 A HN 2.349 nan 8.150 nan 0.000 0.488 164 V N -0.795 119.086 119.914 -0.055 0.000 3.319 164 V HA 0.423 4.542 4.120 -0.000 0.000 0.317 164 V C 0.244 176.307 176.094 -0.052 0.000 1.411 164 V CA 0.240 62.522 62.300 -0.030 0.000 1.112 164 V CB -1.640 30.181 31.823 -0.003 0.000 1.031 164 V HN 0.967 nan 8.190 nan 0.000 0.448 165 R N -1.898 118.544 120.500 -0.098 0.000 2.629 165 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 165 R C -0.991 175.201 176.300 -0.180 0.000 1.051 165 R CA -0.583 55.449 56.100 -0.113 0.000 0.895 165 R CB 1.034 31.271 30.300 -0.106 0.000 1.246 165 R HN -0.052 nan 8.270 nan 0.000 0.459 166 D N 0.816 121.107 120.400 -0.182 0.000 2.317 166 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 166 D C -0.211 175.814 176.300 -0.458 0.000 0.966 166 D CA 1.218 55.041 54.000 -0.294 0.000 0.876 166 D CB 0.457 41.138 40.800 -0.198 0.000 0.927 166 D HN 0.631 nan 8.370 nan 0.000 0.519 167 E N -0.460 119.560 120.200 -0.300 0.000 2.392 167 E HA 0.455 4.804 4.350 -0.000 0.000 0.279 167 E C -1.099 175.378 176.600 -0.205 0.000 0.964 167 E CA -0.774 55.466 56.400 -0.268 0.000 0.777 167 E CB 1.424 31.030 29.700 -0.158 0.000 1.249 167 E HN -0.174 nan 8.360 nan 0.000 0.449 168 I N 2.230 122.677 120.570 -0.206 0.000 2.336 168 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 168 I C -0.063 175.899 176.117 -0.258 0.000 0.991 168 I CA -0.686 60.441 61.300 -0.290 0.000 1.227 168 I CB 1.460 39.202 38.000 -0.431 0.000 1.366 168 I HN 0.503 nan 8.210 nan 0.000 0.466 169 Q N 5.777 125.437 119.800 -0.233 0.000 2.256 169 Q HA 0.623 4.962 4.340 -0.000 0.000 0.257 169 Q C -1.578 174.340 176.000 -0.136 0.000 0.936 169 Q CA -0.545 55.210 55.803 -0.080 0.000 0.903 169 Q CB 1.830 30.559 28.738 -0.015 0.000 1.263 169 Q HN 0.397 nan 8.270 nan 0.000 0.440 170 F N 1.402 121.439 119.950 0.145 0.000 2.538 170 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 170 F C -0.559 175.496 175.800 0.425 0.000 1.066 170 F CA -1.096 57.086 58.000 0.304 0.000 0.946 170 F CB 1.456 40.687 39.000 0.385 0.000 1.199 170 F HN 0.618 nan 8.300 nan 0.000 0.473 171 Y N 0.617 121.211 120.300 0.491 0.000 2.487 171 Y HA 0.897 5.447 4.550 -0.000 0.000 0.337 171 Y C -0.953 174.982 175.900 0.059 0.000 1.076 171 Y CA -1.874 56.344 58.100 0.197 0.000 1.115 171 Y CB 0.942 39.456 38.460 0.090 0.000 1.235 171 Y HN 0.679 nan 8.280 nan 0.000 0.468 172 A N 1.726 124.447 122.820 -0.164 0.000 2.330 172 A HA 0.690 5.010 4.320 -0.000 0.000 0.327 172 A C -0.758 176.740 177.584 -0.143 0.000 1.155 172 A CA -0.797 50.942 52.037 -0.497 0.000 0.803 172 A CB 0.716 19.061 19.000 -1.093 0.000 1.208 172 A HN 0.805 nan 8.150 nan 0.000 0.477 173 T N 1.347 115.801 114.554 -0.168 0.000 2.749 173 T HA 0.717 5.067 4.350 -0.000 0.000 0.287 173 T C 0.321 174.815 174.700 -0.343 0.000 0.970 173 T CA 0.438 62.498 62.100 -0.066 0.000 0.980 173 T CB 1.168 70.082 68.868 0.077 0.000 0.924 173 T HN 1.623 nan 8.240 nan 0.000 0.456 174 G N 0.836 109.286 108.800 -0.583 0.000 2.315 174 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 174 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 174 G C 0.227 174.644 174.900 -0.805 0.000 1.300 174 G CA -0.169 44.057 45.100 -1.457 0.000 0.843 174 G HN 0.628 nan 8.290 nan 0.000 0.527 175 A N -0.725 121.625 122.820 -0.784 0.000 2.206 175 A HA 0.333 4.653 4.320 -0.000 0.000 0.211 175 A C 1.158 178.654 177.584 -0.147 0.000 1.158 175 A CA 0.890 52.803 52.037 -0.208 0.000 0.761 175 A CB -0.077 18.937 19.000 0.023 0.000 0.801 175 A HN 0.280 nan 8.150 nan 0.000 0.473 176 R N -0.616 119.754 120.500 -0.217 0.000 2.868 176 R HA 0.246 4.586 4.340 -0.000 0.000 0.289 176 R C -2.498 173.757 176.300 -0.075 0.000 1.443 176 R CA -2.036 53.994 56.100 -0.118 0.000 1.651 176 R CB -0.047 30.186 30.300 -0.111 0.000 1.242 176 R HN 0.157 nan 8.270 nan 0.000 0.621 177 P HA -0.209 nan 4.420 nan 0.000 0.216 177 P C 0.939 178.228 177.300 -0.019 0.000 1.150 177 P CA 1.429 64.606 63.100 0.128 0.000 0.843 177 P CB 0.319 32.154 31.700 0.225 0.000 0.787 178 D N -0.179 120.163 120.400 -0.098 0.000 2.117 178 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 178 D C 1.909 178.107 176.300 -0.170 0.000 0.987 178 D CA 1.328 55.213 54.000 -0.191 0.000 0.829 178 D CB -1.292 39.434 40.800 -0.123 0.000 0.961 178 D HN 0.208 nan 8.370 nan 0.000 0.460 179 L N 0.249 121.416 121.223 -0.093 0.000 2.141 179 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 179 L C 2.791 179.657 176.870 -0.007 0.000 1.094 179 L CA 0.967 55.773 54.840 -0.057 0.000 0.763 179 L CB -0.487 41.548 42.059 -0.041 0.000 0.908 179 L HN 0.079 nan 8.230 nan 0.000 0.437 180 A N 0.301 123.140 122.820 0.032 0.000 1.930 180 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 180 A C 2.405 180.135 177.584 0.242 0.000 1.175 180 A CA 1.735 53.914 52.037 0.236 0.000 0.627 180 A CB -0.364 18.761 19.000 0.209 0.000 0.815 180 A HN 0.315 nan 8.150 nan 0.000 0.443 181 K N 0.115 120.417 120.400 -0.164 0.000 2.057 181 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 181 K C 1.780 178.283 176.600 -0.161 0.000 1.049 181 K CA 1.707 57.744 56.287 -0.416 0.000 0.931 181 K CB -0.196 31.680 32.500 -1.041 0.000 0.714 181 K HN 0.641 nan 8.250 nan 0.000 0.440 182 E N 0.110 120.229 120.200 -0.134 0.000 2.153 182 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 182 E C 1.866 178.429 176.600 -0.062 0.000 0.988 182 E CA 1.159 57.504 56.400 -0.092 0.000 0.811 182 E CB -0.081 29.572 29.700 -0.078 0.000 0.746 182 E HN 0.414 nan 8.360 nan 0.000 0.466 183 M N -0.668 118.924 119.600 -0.013 0.000 2.619 183 M HA 0.049 4.528 4.480 -0.000 0.000 0.251 183 M C 1.218 177.395 176.300 -0.205 0.000 1.106 183 M CA 0.902 56.166 55.300 -0.060 0.000 1.086 183 M CB 0.585 33.224 32.600 0.066 0.000 1.465 183 M HN 0.359 nan 8.290 nan 0.000 0.506 184 G N -0.092 108.630 108.800 -0.129 0.000 2.184 184 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.206 184 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.206 184 G C -0.004 174.802 174.900 -0.156 0.000 0.995 184 G CA -0.702 44.292 45.100 -0.177 0.000 0.651 184 G HN 0.305 nan 8.290 nan 0.000 0.511 185 F N 0.928 120.923 119.950 0.075 0.000 2.496 185 F HA 0.429 4.955 4.527 -0.000 0.000 0.344 185 F C 2.189 178.078 175.800 0.148 0.000 1.155 185 F CA 0.184 58.259 58.000 0.126 0.000 1.302 185 F CB 0.530 39.639 39.000 0.182 0.000 1.159 185 F HN 0.158 nan 8.300 nan 0.000 0.595 186 I N -0.831 119.804 120.570 0.108 0.000 3.578 186 I HA 0.443 4.612 4.170 -0.000 0.000 0.295 186 I C 0.669 176.274 176.117 -0.853 0.000 1.280 186 I CA 0.457 61.548 61.300 -0.347 0.000 1.347 186 I CB -0.545 37.070 38.000 -0.642 0.000 1.051 186 I HN 0.482 nan 8.210 nan 0.000 0.460 187 G N -0.035 108.295 108.800 -0.783 0.000 2.506 187 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 187 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 187 G C -1.482 173.010 174.900 -0.681 0.000 1.425 187 G CA -0.253 44.041 45.100 -1.344 0.000 0.788 187 G HN 0.256 nan 8.290 nan 0.000 0.490 188 G N -0.240 108.259 108.800 -0.502 0.000 2.739 188 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 188 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 188 G C -1.061 173.783 174.900 -0.094 0.000 1.478 188 G CA -0.562 44.512 45.100 -0.044 0.000 1.062 188 G HN 0.553 nan 8.290 nan 0.000 0.532 189 K N 2.942 123.332 120.400 -0.017 0.000 2.240 189 K HA 0.622 4.942 4.320 -0.000 0.000 0.271 189 K C -0.024 176.581 176.600 0.010 0.000 1.018 189 K CA -0.544 55.714 56.287 -0.050 0.000 0.874 189 K CB 0.889 33.439 32.500 0.083 0.000 1.098 189 K HN 0.450 nan 8.250 nan 0.000 0.458 190 M N 5.580 125.186 119.600 0.010 0.000 2.537 190 M HA 0.438 4.918 4.480 -0.000 0.000 0.324 190 M C -2.229 174.135 176.300 0.107 0.000 1.187 190 M CA -2.185 53.146 55.300 0.053 0.000 0.993 190 M CB 1.911 34.546 32.600 0.059 0.000 1.666 190 M HN 0.463 nan 8.290 nan 0.000 0.461 191 P HA 0.207 nan 4.420 nan 0.000 0.286 191 P C -0.905 176.332 177.300 -0.105 0.000 1.261 191 P CA -0.416 62.725 63.100 0.067 0.000 0.821 191 P CB 0.830 32.586 31.700 0.094 0.000 1.013 192 T N -0.815 113.727 114.554 -0.020 0.000 2.913 192 T HA 0.213 4.563 4.350 -0.000 0.000 0.297 192 T C 0.891 175.463 174.700 -0.213 0.000 1.029 192 T CA -0.233 61.874 62.100 0.012 0.000 1.104 192 T CB 0.388 69.363 68.868 0.179 0.000 0.964 192 T HN 0.413 nan 8.240 nan 0.000 0.532 193 H N 0.040 119.116 119.070 0.010 0.000 2.874 193 H HA 0.209 4.765 4.556 -0.000 0.000 0.264 193 H C -0.506 174.480 175.328 -0.570 0.000 1.007 193 H CA -0.200 55.672 56.048 -0.292 0.000 1.207 193 H CB 0.414 29.853 29.762 -0.538 0.000 1.487 193 H HN 0.629 nan 8.280 nan 0.000 0.505 194 W N 0.368 121.834 121.300 0.278 0.000 2.799 194 W HA 0.572 5.232 4.660 -0.000 0.000 0.349 194 W C 0.444 176.985 176.519 0.038 0.000 1.100 194 W CA -0.831 56.615 57.345 0.167 0.000 1.174 194 W CB 1.305 30.849 29.460 0.139 0.000 1.427 194 W HN -0.040 nan 8.180 nan 0.000 0.547 195 G N -0.016 108.734 108.800 -0.083 0.000 3.105 195 G HA2 0.496 4.456 3.960 -0.000 0.000 0.277 195 G HA3 0.496 4.456 3.960 -0.000 0.000 0.277 195 G C -2.429 171.856 174.900 -1.025 0.000 1.375 195 G CA -1.388 43.427 45.100 -0.475 0.000 0.962 195 G HN 0.139 nan 8.290 nan 0.000 0.541 196 P HA -0.201 nan 4.420 nan 0.000 0.216 196 P C 1.512 178.643 177.300 -0.283 0.000 1.154 196 P CA 1.846 64.499 63.100 -0.744 0.000 0.865 196 P CB -0.085 31.429 31.700 -0.310 0.000 0.789 197 H N -1.881 117.094 119.070 -0.159 0.000 2.518 197 H HA -0.002 4.553 4.556 -0.000 0.000 0.289 197 H C 0.741 176.082 175.328 0.022 0.000 1.051 197 H CA 0.998 57.015 56.048 -0.052 0.000 1.280 197 H CB -0.934 28.796 29.762 -0.053 0.000 1.380 197 H HN 0.210 nan 8.280 nan 0.000 0.566 198 D N 0.895 121.107 120.400 -0.314 0.000 2.350 198 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 198 D C 1.548 177.858 176.300 0.016 0.000 1.031 198 D CA 0.822 54.769 54.000 -0.088 0.000 0.861 198 D CB 0.497 41.294 40.800 -0.006 0.000 0.926 198 D HN 0.565 nan 8.370 nan 0.000 0.520 199 G N 2.167 111.015 108.800 0.080 0.000 2.594 199 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.297 199 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.297 199 G C 0.710 175.719 174.900 0.182 0.000 1.273 199 G CA 0.458 45.658 45.100 0.167 0.000 0.974 199 G HN 0.149 nan 8.290 nan 0.000 0.552 200 D N 0.556 121.004 120.400 0.080 0.000 2.182 200 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 200 D C 2.767 179.064 176.300 -0.005 0.000 0.986 200 D CA 1.925 55.943 54.000 0.030 0.000 0.847 200 D CB -0.514 40.291 40.800 0.008 0.000 0.942 200 D HN 0.709 nan 8.370 nan 0.000 0.467 201 A N 1.149 123.945 122.820 -0.039 0.000 1.898 201 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 201 A C 2.426 179.896 177.584 -0.190 0.000 1.181 201 A CA 1.951 53.910 52.037 -0.130 0.000 0.620 201 A CB -1.014 17.877 19.000 -0.182 0.000 0.819 201 A HN 0.299 nan 8.150 nan 0.000 0.442 202 G N 0.064 108.808 108.800 -0.093 0.000 2.418 202 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 202 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 202 G C 1.529 176.530 174.900 0.168 0.000 1.158 202 G CA 1.132 46.250 45.100 0.030 0.000 0.771 202 G HN 0.473 nan 8.290 nan 0.000 0.545 203 I N 0.147 120.793 120.570 0.126 0.000 2.179 203 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 203 I C 2.838 178.976 176.117 0.036 0.000 1.088 203 I CA 1.274 62.582 61.300 0.014 0.000 1.357 203 I CB -0.258 37.674 38.000 -0.114 0.000 1.051 203 I HN 0.136 nan 8.210 nan 0.000 0.409 204 R N 1.605 122.107 120.500 0.004 0.000 2.083 204 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 204 R C 2.255 178.562 176.300 0.011 0.000 1.137 204 R CA 1.738 57.840 56.100 0.004 0.000 0.951 204 R CB -0.090 30.191 30.300 -0.032 0.000 0.851 204 R HN 0.288 nan 8.270 nan 0.000 0.434 205 K N 0.015 120.393 120.400 -0.036 0.000 2.026 205 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 205 K C 1.837 178.540 176.600 0.171 0.000 1.048 205 K CA 1.664 57.952 56.287 0.002 0.000 0.929 205 K CB -0.115 32.251 32.500 -0.224 0.000 0.713 205 K HN 0.261 nan 8.250 nan 0.000 0.439 206 D N 0.489 121.053 120.400 0.274 0.000 2.178 206 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 206 D C 1.791 178.191 176.300 0.167 0.000 0.974 206 D CA 0.998 55.172 54.000 0.291 0.000 0.841 206 D CB 0.003 41.005 40.800 0.338 0.000 0.953 206 D HN 0.194 nan 8.370 nan 0.000 0.478 207 A N 1.054 123.955 122.820 0.135 0.000 1.930 207 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 207 A C 2.309 179.909 177.584 0.025 0.000 1.175 207 A CA 1.796 53.914 52.037 0.134 0.000 0.627 207 A CB -0.472 18.640 19.000 0.187 0.000 0.815 207 A HN 0.219 nan 8.150 nan 0.000 0.443 208 A N -0.444 122.387 122.820 0.019 0.000 1.933 208 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 208 A C 2.246 179.779 177.584 -0.086 0.000 1.175 208 A CA 1.808 53.813 52.037 -0.054 0.000 0.628 208 A CB -0.548 18.445 19.000 -0.011 0.000 0.814 208 A HN 0.634 nan 8.150 nan 0.000 0.444 209 M N -0.253 119.347 119.600 -0.001 0.000 2.117 209 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 209 M C 1.806 178.079 176.300 -0.045 0.000 1.065 209 M CA 1.999 57.308 55.300 0.016 0.000 1.114 209 M CB -0.192 32.480 32.600 0.120 0.000 1.361 209 M HN 0.202 nan 8.290 nan 0.000 0.408 210 V N 0.808 120.678 119.914 -0.074 0.000 2.379 210 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 210 V C 2.740 178.631 176.094 -0.338 0.000 1.044 210 V CA 1.734 63.963 62.300 -0.118 0.000 1.036 210 V CB -1.411 30.396 31.823 -0.026 0.000 0.664 210 V HN 0.650 nan 8.190 nan 0.000 0.453 211 A N 0.379 122.784 122.820 -0.692 0.000 1.908 211 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 211 A C 2.034 179.361 177.584 -0.430 0.000 1.181 211 A CA 2.427 53.829 52.037 -1.059 0.000 0.627 211 A CB -0.783 17.536 19.000 -1.134 0.000 0.818 211 A HN 0.632 nan 8.150 nan 0.000 0.445 212 D N -1.200 119.045 120.400 -0.258 0.000 2.097 212 D HA -0.164 4.475 4.640 -0.000 0.000 0.195 212 D C 1.896 178.138 176.300 -0.097 0.000 0.989 212 D CA 1.607 55.526 54.000 -0.135 0.000 0.827 212 D CB -0.137 40.612 40.800 -0.085 0.000 0.966 212 D HN 0.257 nan 8.370 nan 0.000 0.456 213 M N -0.083 119.467 119.600 -0.083 0.000 2.319 213 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 213 M C 2.139 178.432 176.300 -0.011 0.000 1.068 213 M CA 0.750 56.030 55.300 -0.033 0.000 1.118 213 M CB -0.689 31.915 32.600 0.007 0.000 1.395 213 M HN 0.048 nan 8.290 nan 0.000 0.435 214 R N 1.036 121.512 120.500 -0.041 0.000 2.075 214 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 214 R C 1.999 178.306 176.300 0.012 0.000 1.126 214 R CA 1.497 57.608 56.100 0.017 0.000 0.963 214 R CB -0.581 29.733 30.300 0.023 0.000 0.858 214 R HN 0.259 nan 8.270 nan 0.000 0.435 215 E N 0.966 121.148 120.200 -0.029 0.000 2.072 215 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 215 E C 1.350 177.936 176.600 -0.023 0.000 0.985 215 E CA 1.449 57.838 56.400 -0.018 0.000 0.801 215 E CB 0.067 29.747 29.700 -0.034 0.000 0.750 215 E HN 0.411 nan 8.360 nan 0.000 0.452 216 K N -0.702 119.675 120.400 -0.039 0.000 2.167 216 K HA -0.004 4.315 4.320 -0.000 0.000 0.203 216 K C 2.194 178.744 176.600 -0.083 0.000 1.052 216 K CA 1.095 57.347 56.287 -0.058 0.000 0.956 216 K CB 0.107 32.567 32.500 -0.066 0.000 0.735 216 K HN 0.172 nan 8.250 nan 0.000 0.451 217 C N 0.183 119.442 119.300 -0.068 0.000 2.735 217 C HA 0.296 4.756 4.460 -0.000 0.000 0.271 217 C C 1.029 176.003 174.990 -0.027 0.000 1.281 217 C CA -0.016 58.928 59.018 -0.123 0.000 1.719 217 C CB -0.649 27.038 27.740 -0.088 0.000 2.024 217 C HN 0.698 nan 8.230 nan 0.000 0.566 218 G N 1.726 110.542 108.800 0.026 0.000 2.712 218 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.683 218 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.683 218 G C -1.764 173.200 174.900 0.106 0.000 1.320 218 G CA -0.068 45.063 45.100 0.052 0.000 0.847 218 G HN 0.023 nan 8.290 nan 0.000 0.553 219 P HA 0.063 nan 4.420 nan 0.000 0.220 219 P C 0.680 178.064 177.300 0.141 0.000 1.152 219 P CA 1.617 64.784 63.100 0.112 0.000 0.812 219 P CB 0.197 31.947 31.700 0.084 0.000 0.792 220 D N -1.008 119.475 120.400 0.139 0.000 2.333 220 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 220 D C 0.470 176.861 176.300 0.151 0.000 0.984 220 D CA 0.068 54.158 54.000 0.149 0.000 0.873 220 D CB -0.529 40.327 40.800 0.094 0.000 0.935 220 D HN 0.154 nan 8.370 nan 0.000 0.521 221 F N 2.174 122.122 119.950 -0.004 0.000 2.506 221 F HA 0.125 4.652 4.527 -0.000 0.000 0.371 221 F C 0.024 175.862 175.800 0.064 0.000 1.078 221 F CA -1.146 56.813 58.000 -0.068 0.000 1.195 221 F CB 0.359 39.331 39.000 -0.045 0.000 1.099 221 F HN -0.172 nan 8.300 nan 0.000 0.548 222 W N 7.528 128.485 121.300 -0.572 0.000 2.158 222 W HA 0.394 5.053 4.660 -0.000 0.000 0.339 222 W C -0.735 175.447 176.519 -0.561 0.000 1.294 222 W CA -1.024 56.015 57.345 -0.510 0.000 1.231 222 W CB -0.037 29.078 29.460 -0.576 0.000 1.143 222 W HN 0.330 nan 8.180 nan 0.000 0.571 223 L N 3.668 124.802 121.223 -0.148 0.000 2.386 223 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 223 L C -0.468 176.197 176.870 -0.342 0.000 0.993 223 L CA -0.985 53.747 54.840 -0.180 0.000 0.819 223 L CB 1.559 43.600 42.059 -0.030 0.000 1.294 223 L HN 0.222 nan 8.230 nan 0.000 0.414 224 M N 3.663 123.007 119.600 -0.427 0.000 2.593 224 M HA 0.594 5.073 4.480 -0.000 0.000 0.290 224 M C -1.133 175.005 176.300 -0.270 0.000 1.244 224 M CA -0.121 54.815 55.300 -0.608 0.000 0.857 224 M CB 2.469 34.239 32.600 -1.383 0.000 1.738 224 M HN 0.285 nan 8.290 nan 0.000 0.461 225 L N 0.970 122.105 121.223 -0.146 0.000 2.362 225 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 225 L C -1.024 175.944 176.870 0.163 0.000 0.998 225 L CA -0.613 54.252 54.840 0.041 0.000 0.820 225 L CB 1.701 43.813 42.059 0.088 0.000 1.270 225 L HN 0.645 nan 8.230 nan 0.000 0.415 226 D N 2.137 122.665 120.400 0.212 0.000 2.233 226 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 226 D C -0.112 176.372 176.300 0.305 0.000 1.074 226 D CA -0.411 53.781 54.000 0.321 0.000 0.838 226 D CB 1.913 42.930 40.800 0.361 0.000 1.124 226 D HN 0.582 nan 8.370 nan 0.000 0.475 227 C N 3.226 122.730 119.300 0.340 0.000 3.183 227 C HA 0.139 4.599 4.460 -0.000 0.000 0.285 227 C C 0.515 175.738 174.990 0.389 0.000 1.313 227 C CA -0.925 58.284 59.018 0.318 0.000 1.711 227 C CB -2.044 25.863 27.740 0.278 0.000 2.135 227 C HN 0.879 nan 8.230 nan 0.000 0.651 228 W N 2.321 123.750 121.300 0.215 0.000 7.479 228 W HA -0.307 4.353 4.660 -0.000 0.000 0.423 228 W C 0.930 177.532 176.519 0.138 0.000 1.709 228 W CA 0.977 58.450 57.345 0.213 0.000 1.205 228 W CB -1.350 28.226 29.460 0.193 0.000 2.942 228 W HN 0.620 nan 8.180 nan 0.000 1.617 229 M N -0.266 119.371 119.600 0.062 0.000 2.763 229 M HA -0.395 4.085 4.480 -0.000 0.000 0.178 229 M C 1.486 177.781 176.300 -0.008 0.000 0.620 229 M CA 1.614 56.878 55.300 -0.060 0.000 0.594 229 M CB -2.227 30.176 32.600 -0.329 0.000 2.167 229 M HN 0.436 nan 8.290 nan 0.000 0.512 230 S N -1.735 114.028 115.700 0.106 0.000 2.593 230 S HA 0.173 4.643 4.470 -0.000 0.000 0.217 230 S C 0.596 175.224 174.600 0.047 0.000 0.966 230 S CA -0.003 58.254 58.200 0.095 0.000 0.914 230 S CB 0.335 63.639 63.200 0.173 0.000 0.776 230 S HN 0.715 nan 8.310 nan 0.000 0.523 231 Q N 0.732 120.565 119.800 0.055 0.000 2.852 231 Q HA 0.591 4.931 4.340 -0.000 0.000 0.262 231 Q C -1.441 174.569 176.000 0.016 0.000 1.051 231 Q CA -1.063 54.775 55.803 0.058 0.000 0.894 231 Q CB 0.707 29.580 28.738 0.225 0.000 1.381 231 Q HN 0.499 nan 8.270 nan 0.000 0.501 232 D N -1.917 118.517 120.400 0.057 0.000 2.566 232 D HA 0.282 4.922 4.640 -0.000 0.000 0.254 232 D C 0.362 176.685 176.300 0.039 0.000 1.090 232 D CA -0.784 53.224 54.000 0.014 0.000 1.034 232 D CB 0.655 41.466 40.800 0.018 0.000 1.434 232 D HN 0.161 nan 8.370 nan 0.000 0.509 233 V N 0.218 120.132 119.914 -0.000 0.000 2.287 233 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 233 V C 2.175 178.300 176.094 0.051 0.000 1.053 233 V CA 2.415 64.719 62.300 0.007 0.000 1.027 233 V CB -1.125 30.691 31.823 -0.011 0.000 0.646 233 V HN 0.721 nan 8.190 nan 0.000 0.447 234 N N -0.560 118.178 118.700 0.063 0.000 2.084 234 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 234 N C 1.854 177.425 175.510 0.101 0.000 1.030 234 N CA 1.827 54.919 53.050 0.070 0.000 0.849 234 N CB -0.393 38.133 38.487 0.065 0.000 1.012 234 N HN 0.542 nan 8.380 nan 0.000 0.423 235 Y N 0.589 120.905 120.300 0.027 0.000 2.145 235 Y HA -0.045 4.505 4.550 -0.000 0.000 0.286 235 Y C 2.283 178.219 175.900 0.060 0.000 1.145 235 Y CA 1.814 59.940 58.100 0.042 0.000 1.148 235 Y CB -0.730 37.756 38.460 0.043 0.000 0.981 235 Y HN 0.193 nan 8.280 nan 0.000 0.507 236 A N -0.973 121.942 122.820 0.159 0.000 1.933 236 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 236 A C 2.220 179.831 177.584 0.046 0.000 1.175 236 A CA 2.247 54.343 52.037 0.098 0.000 0.628 236 A CB -1.277 17.789 19.000 0.110 0.000 0.814 236 A HN 0.503 nan 8.150 nan 0.000 0.444 237 T N -0.040 114.549 114.554 0.060 0.000 2.737 237 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 237 T C 1.936 176.713 174.700 0.128 0.000 1.038 237 T CA 1.744 63.912 62.100 0.113 0.000 1.144 237 T CB -0.181 68.743 68.868 0.094 0.000 0.866 237 T HN 0.563 nan 8.240 nan 0.000 0.434 238 K N 0.498 120.899 120.400 0.002 0.000 2.057 238 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 238 K C 2.186 178.749 176.600 -0.061 0.000 1.049 238 K CA 0.868 57.131 56.287 -0.041 0.000 0.931 238 K CB -0.354 32.071 32.500 -0.125 0.000 0.714 238 K HN 0.115 nan 8.250 nan 0.000 0.440 239 L N 1.152 122.274 121.223 -0.169 0.000 2.046 239 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 239 L C 2.195 179.058 176.870 -0.012 0.000 1.077 239 L CA 1.761 56.526 54.840 -0.124 0.000 0.747 239 L CB -0.703 41.258 42.059 -0.164 0.000 0.896 239 L HN 0.133 nan 8.230 nan 0.000 0.432 240 A N -1.381 121.442 122.820 0.004 0.000 1.883 240 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 240 A C 2.258 179.781 177.584 -0.102 0.000 1.186 240 A CA 1.860 53.880 52.037 -0.029 0.000 0.624 240 A CB -1.020 17.957 19.000 -0.039 0.000 0.822 240 A HN 0.680 nan 8.150 nan 0.000 0.444 241 H N -0.846 118.208 119.070 -0.026 0.000 2.423 241 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 241 H C 2.416 177.712 175.328 -0.053 0.000 1.075 241 H CA 1.211 57.235 56.048 -0.040 0.000 1.342 241 H CB -0.130 29.608 29.762 -0.040 0.000 1.395 241 H HN 0.549 nan 8.280 nan 0.000 0.530 242 A N 0.041 122.895 122.820 0.058 0.000 2.119 242 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 242 A C 2.330 179.943 177.584 0.049 0.000 1.153 242 A CA 0.877 52.938 52.037 0.039 0.000 0.692 242 A CB -0.451 18.577 19.000 0.047 0.000 0.799 242 A HN 0.429 nan 8.150 nan 0.000 0.458 243 C N -1.573 117.754 119.300 0.045 0.000 2.926 243 C HA 0.451 4.911 4.460 -0.000 0.000 0.272 243 C C 2.891 177.854 174.990 -0.044 0.000 1.249 243 C CA -0.229 58.865 59.018 0.127 0.000 1.691 243 C CB -0.838 26.992 27.740 0.151 0.000 1.983 243 C HN 0.712 nan 8.230 nan 0.000 0.615 244 A N 2.474 125.210 122.820 -0.141 0.000 1.940 244 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 244 A C 0.045 177.476 177.584 -0.254 0.000 1.176 244 A CA 1.770 53.704 52.037 -0.171 0.000 0.631 244 A CB -1.692 17.207 19.000 -0.169 0.000 0.814 244 A HN 0.441 nan 8.150 nan 0.000 0.446 245 P HA -0.106 nan 4.420 nan 0.000 0.221 245 P C 0.279 177.222 177.300 -0.596 0.000 1.145 245 P CA 0.854 63.590 63.100 -0.606 0.000 0.795 245 P CB -0.109 31.064 31.700 -0.879 0.000 0.775 246 F N -2.373 117.575 119.950 -0.004 0.000 2.641 246 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 246 F C 0.727 176.523 175.800 -0.007 0.000 1.098 246 F CA -0.867 57.133 58.000 0.001 0.000 1.318 246 F CB -1.442 37.562 39.000 0.006 0.000 1.035 246 F HN -0.157 nan 8.300 nan 0.000 0.551 247 N N 1.415 120.138 118.700 0.039 0.000 2.725 247 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 247 N C -0.403 175.111 175.510 0.008 0.000 1.031 247 N CA 0.037 53.095 53.050 0.013 0.000 0.720 247 N CB -1.277 37.226 38.487 0.027 0.000 0.930 247 N HN 0.308 nan 8.380 nan 0.000 0.543 248 L N 0.681 121.913 121.223 0.015 0.000 2.513 248 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 248 L C 1.666 178.480 176.870 -0.094 0.000 1.187 248 L CA 0.781 55.603 54.840 -0.030 0.000 0.895 248 L CB 0.408 42.468 42.059 0.002 0.000 1.147 248 L HN 0.329 nan 8.230 nan 0.000 0.483 249 K N 4.298 124.579 120.400 -0.200 0.000 2.025 249 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 249 K C -0.505 176.086 176.600 -0.014 0.000 1.049 249 K CA 1.611 57.761 56.287 -0.229 0.000 0.933 249 K CB 0.123 32.326 32.500 -0.494 0.000 0.714 249 K HN 0.767 nan 8.250 nan 0.000 0.438 250 W N -0.915 120.310 121.300 -0.125 0.000 3.146 250 W HA 0.452 5.112 4.660 -0.000 0.000 0.319 250 W C -1.992 174.520 176.519 -0.012 0.000 1.258 250 W CA -1.309 55.994 57.345 -0.070 0.000 1.189 250 W CB 0.355 29.770 29.460 -0.075 0.000 1.412 250 W HN -0.194 nan 8.180 nan 0.000 0.567 251 I N 2.650 123.467 120.570 0.411 0.000 2.389 251 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 251 I C -0.637 175.742 176.117 0.437 0.000 0.999 251 I CA -0.683 60.812 61.300 0.326 0.000 1.129 251 I CB 1.415 39.530 38.000 0.191 0.000 1.288 251 I HN 0.694 nan 8.210 nan 0.000 0.444 252 E N 6.572 127.061 120.200 0.481 0.000 2.191 252 E HA 0.168 4.518 4.350 -0.000 0.000 0.274 252 E C -0.166 176.653 176.600 0.364 0.000 0.948 252 E CA -0.490 56.167 56.400 0.427 0.000 0.802 252 E CB 1.136 31.168 29.700 0.554 0.000 1.137 252 E HN 0.669 nan 8.360 nan 0.000 0.397 253 E N 2.841 123.248 120.200 0.346 0.000 2.149 253 E HA -0.304 4.046 4.350 -0.000 0.000 0.191 253 E C -0.009 176.787 176.600 0.328 0.000 1.384 253 E CA 0.214 56.840 56.400 0.376 0.000 0.698 253 E CB -1.295 28.596 29.700 0.317 0.000 1.086 253 E HN 0.685 nan 8.360 nan 0.000 0.338 254 C N 0.306 119.788 119.300 0.303 0.000 2.432 254 C HA 0.013 4.473 4.460 -0.000 0.000 0.280 254 C C 1.194 176.198 174.990 0.024 0.000 1.353 254 C CA 0.361 59.474 59.018 0.158 0.000 1.766 254 C CB -0.693 27.113 27.740 0.111 0.000 1.924 254 C HN 0.370 nan 8.230 nan 0.000 0.509 255 L N -0.781 120.387 121.223 -0.091 0.000 2.323 255 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 255 L C -2.620 174.215 176.870 -0.058 0.000 1.012 255 L CA -2.179 52.533 54.840 -0.214 0.000 0.820 255 L CB 0.699 42.389 42.059 -0.615 0.000 1.334 255 L HN -0.371 nan 8.230 nan 0.000 0.427 256 P HA 0.012 nan 4.420 nan 0.000 0.267 256 P C -1.905 175.330 177.300 -0.108 0.000 1.200 256 P CA -0.796 62.208 63.100 -0.160 0.000 0.772 256 P CB 0.134 31.725 31.700 -0.183 0.000 0.855 257 P HA -0.216 nan 4.420 nan 0.000 0.217 257 P C 0.738 177.780 177.300 -0.431 0.000 1.148 257 P CA 1.839 64.708 63.100 -0.385 0.000 0.828 257 P CB -0.001 31.236 31.700 -0.773 0.000 0.783 258 Q N -0.363 119.215 119.800 -0.371 0.000 2.435 258 Q HA -0.027 4.313 4.340 -0.000 0.000 0.207 258 Q C 1.304 177.064 176.000 -0.400 0.000 0.956 258 Q CA 0.638 56.197 55.803 -0.406 0.000 0.917 258 Q CB -0.630 28.003 28.738 -0.175 0.000 0.997 258 Q HN 0.470 nan 8.270 nan 0.000 0.497 259 Q N 0.221 119.865 119.800 -0.260 0.000 3.179 259 Q HA 0.019 4.359 4.340 -0.000 0.000 0.328 259 Q C -0.128 175.879 176.000 0.012 0.000 1.336 259 Q CA -0.185 55.542 55.803 -0.127 0.000 0.939 259 Q CB -0.041 28.603 28.738 -0.156 0.000 1.658 259 Q HN 0.449 nan 8.270 nan 0.000 0.486 260 Y N 0.357 120.766 120.300 0.181 0.000 2.165 260 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 260 Y C 1.818 177.800 175.900 0.137 0.000 1.155 260 Y CA 1.290 59.500 58.100 0.184 0.000 1.164 260 Y CB 0.041 38.550 38.460 0.082 0.000 0.978 260 Y HN 0.357 nan 8.280 nan 0.000 0.513 261 E N -0.448 119.890 120.200 0.230 0.000 2.110 261 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 261 E C 2.541 179.194 176.600 0.088 0.000 0.988 261 E CA 1.211 57.690 56.400 0.132 0.000 0.804 261 E CB -0.738 29.015 29.700 0.088 0.000 0.745 261 E HN 0.488 nan 8.360 nan 0.000 0.458 262 G N -0.453 108.370 108.800 0.038 0.000 2.408 262 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 262 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 262 G C 1.209 176.083 174.900 -0.044 0.000 1.150 262 G CA 0.523 45.596 45.100 -0.046 0.000 0.776 262 G HN 0.257 nan 8.290 nan 0.000 0.542 263 Y N 0.343 120.667 120.300 0.041 0.000 2.224 263 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 263 Y C 2.985 178.912 175.900 0.046 0.000 1.146 263 Y CA 1.542 59.669 58.100 0.045 0.000 1.182 263 Y CB -0.017 38.471 38.460 0.047 0.000 0.983 263 Y HN 0.109 nan 8.280 nan 0.000 0.524 264 R N 0.762 121.384 120.500 0.203 0.000 2.081 264 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 264 R C 2.185 178.539 176.300 0.089 0.000 1.131 264 R CA 1.925 58.101 56.100 0.126 0.000 0.960 264 R CB -0.284 30.075 30.300 0.099 0.000 0.856 264 R HN 0.421 nan 8.270 nan 0.000 0.436 265 E N 0.152 120.395 120.200 0.072 0.000 2.072 265 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 265 E C 1.992 178.625 176.600 0.055 0.000 0.985 265 E CA 1.037 57.467 56.400 0.050 0.000 0.801 265 E CB -0.062 29.657 29.700 0.031 0.000 0.750 265 E HN 0.291 nan 8.360 nan 0.000 0.452 266 L N 1.725 122.981 121.223 0.056 0.000 2.012 266 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 266 L C 2.302 179.226 176.870 0.089 0.000 1.073 266 L CA 2.051 56.930 54.840 0.065 0.000 0.748 266 L CB -0.617 41.471 42.059 0.048 0.000 0.891 266 L HN -0.007 nan 8.230 nan 0.000 0.431 267 K N -0.015 120.449 120.400 0.106 0.000 2.063 267 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 267 K C 2.197 178.835 176.600 0.064 0.000 1.048 267 K CA 1.681 58.021 56.287 0.088 0.000 0.928 267 K CB -0.263 32.288 32.500 0.086 0.000 0.713 267 K HN 0.353 nan 8.250 nan 0.000 0.442 268 R N -0.058 120.479 120.500 0.062 0.000 2.092 268 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 268 R C 1.939 178.277 176.300 0.063 0.000 1.119 268 R CA 1.722 57.853 56.100 0.052 0.000 0.970 268 R CB -0.376 29.950 30.300 0.044 0.000 0.864 268 R HN 0.430 nan 8.270 nan 0.000 0.440 269 N N 0.405 119.152 118.700 0.078 0.000 2.494 269 N HA 0.033 4.773 4.740 -0.000 0.000 0.182 269 N C 0.090 175.707 175.510 0.178 0.000 1.076 269 N CA -0.254 52.866 53.050 0.117 0.000 0.908 269 N CB 0.233 38.784 38.487 0.106 0.000 0.967 269 N HN 0.138 nan 8.380 nan 0.000 0.449 270 A N 2.306 125.181 122.820 0.092 0.000 2.520 270 A HA 0.187 4.507 4.320 -0.000 0.000 0.235 270 A C -2.116 175.432 177.584 -0.061 0.000 1.065 270 A CA -0.803 51.239 52.037 0.009 0.000 0.764 270 A CB -0.095 18.912 19.000 0.011 0.000 1.002 270 A HN 0.004 nan 8.150 nan 0.000 0.502 271 P HA 0.250 nan 4.420 nan 0.000 0.269 271 P C -0.114 177.126 177.300 -0.100 0.000 1.209 271 P CA 0.403 63.337 63.100 -0.278 0.000 0.776 271 P CB 0.521 31.965 31.700 -0.428 0.000 0.876 272 A N 3.039 125.832 122.820 -0.046 0.000 2.566 272 A HA 0.368 4.688 4.320 -0.000 0.000 0.245 272 A C 1.634 179.196 177.584 -0.036 0.000 1.056 272 A CA 0.906 52.928 52.037 -0.025 0.000 0.757 272 A CB -1.471 17.523 19.000 -0.010 0.000 0.979 272 A HN 0.890 nan 8.150 nan 0.000 0.508 273 G N 1.416 110.200 108.800 -0.027 0.000 2.253 273 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 273 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 273 G C 0.424 175.304 174.900 -0.033 0.000 0.998 273 G CA 0.540 45.622 45.100 -0.030 0.000 0.621 273 G HN 1.142 nan 8.290 nan 0.000 0.524 274 M N 1.928 121.506 119.600 -0.038 0.000 2.180 274 M HA 0.671 5.151 4.480 -0.000 0.000 0.358 274 M C 0.672 176.981 176.300 0.014 0.000 1.233 274 M CA -0.237 55.049 55.300 -0.023 0.000 1.114 274 M CB 0.385 32.953 32.600 -0.054 0.000 1.594 274 M HN 0.253 nan 8.290 nan 0.000 0.467 275 M N 3.973 123.610 119.600 0.062 0.000 2.288 275 M HA 0.437 4.917 4.480 -0.000 0.000 0.334 275 M C -0.933 175.440 176.300 0.121 0.000 1.150 275 M CA -0.791 54.555 55.300 0.076 0.000 1.118 275 M CB 1.551 34.194 32.600 0.071 0.000 1.501 275 M HN 0.393 nan 8.290 nan 0.000 0.462 276 V N 1.293 121.249 119.914 0.069 0.000 2.448 276 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 276 V C 0.042 176.142 176.094 0.010 0.000 1.025 276 V CA -0.544 61.817 62.300 0.102 0.000 0.859 276 V CB 1.744 33.644 31.823 0.129 0.000 0.988 276 V HN 1.023 nan 8.190 nan 0.000 0.431 277 T N 1.113 115.665 114.554 -0.003 0.000 2.887 277 T HA 0.904 5.253 4.350 -0.000 0.000 0.292 277 T C -0.485 174.180 174.700 -0.059 0.000 1.087 277 T CA -0.512 61.502 62.100 -0.143 0.000 1.009 277 T CB 2.218 70.834 68.868 -0.420 0.000 1.203 277 T HN 0.895 nan 8.240 nan 0.000 0.518 278 S N -1.783 113.841 115.700 -0.128 0.000 2.660 278 S HA 0.635 5.105 4.470 -0.000 0.000 0.264 278 S C 0.382 174.958 174.600 -0.040 0.000 1.131 278 S CA 0.489 58.639 58.200 -0.084 0.000 0.846 278 S CB 0.692 63.647 63.200 -0.408 0.000 1.151 278 S HN 2.484 nan 8.310 nan 0.000 0.486 279 G N 1.232 110.089 108.800 0.095 0.000 2.336 279 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 279 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 279 G C 0.700 175.820 174.900 0.367 0.000 0.999 279 G CA 1.064 46.303 45.100 0.231 0.000 0.669 279 G HN 1.060 nan 8.290 nan 0.000 0.482 280 E N 0.181 120.511 120.200 0.217 0.000 2.209 280 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 280 E C 1.585 178.225 176.600 0.067 0.000 0.993 280 E CA 1.492 57.938 56.400 0.076 0.000 0.819 280 E CB -0.354 29.272 29.700 -0.124 0.000 0.745 280 E HN 0.696 nan 8.360 nan 0.000 0.477 281 H N -1.041 118.154 119.070 0.210 0.000 2.586 281 H HA 0.227 4.783 4.556 -0.000 0.000 0.273 281 H C -0.319 174.971 175.328 -0.063 0.000 0.997 281 H CA -0.196 55.885 56.048 0.054 0.000 1.177 281 H CB 0.262 29.926 29.762 -0.164 0.000 1.471 281 H HN 0.180 nan 8.280 nan 0.000 0.538 282 H N -0.480 118.646 119.070 0.093 0.000 2.505 282 H HA 0.502 5.058 4.556 -0.000 0.000 0.355 282 H C 0.665 176.093 175.328 0.167 0.000 1.179 282 H CA 0.410 56.408 56.048 -0.083 0.000 1.343 282 H CB 1.350 30.720 29.762 -0.654 0.000 1.501 282 H HN 0.381 nan 8.280 nan 0.000 0.569 283 G N -0.259 108.693 108.800 0.253 0.000 2.696 283 G HA2 0.531 4.490 3.960 -0.000 0.000 0.295 283 G HA3 0.531 4.490 3.960 -0.000 0.000 0.295 283 G C -1.039 174.045 174.900 0.306 0.000 1.398 283 G CA -0.388 44.923 45.100 0.352 0.000 0.920 283 G HN 1.083 nan 8.290 nan 0.000 0.492 284 T N -1.440 113.308 114.554 0.323 0.000 0.541 284 T HA -0.186 4.164 4.350 -0.000 0.000 0.774 284 T C 0.705 175.599 174.700 0.324 0.000 0.992 284 T CA 0.412 62.657 62.100 0.241 0.000 4.077 284 T CB -0.882 68.067 68.868 0.135 0.000 2.303 284 T HN 1.791 nan 8.240 nan 0.000 0.398 285 L N 2.007 123.361 121.223 0.218 0.000 2.042 285 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 285 L C 2.744 179.717 176.870 0.172 0.000 1.076 285 L CA 2.372 57.324 54.840 0.188 0.000 0.749 285 L CB -0.904 41.212 42.059 0.094 0.000 0.893 285 L HN 0.864 nan 8.230 nan 0.000 0.432 286 Q N -0.844 119.021 119.800 0.109 0.000 2.124 286 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 286 Q C 2.388 178.398 176.000 0.017 0.000 0.977 286 Q CA 1.872 57.703 55.803 0.047 0.000 0.850 286 Q CB -0.533 28.218 28.738 0.023 0.000 0.901 286 Q HN 0.494 nan 8.270 nan 0.000 0.429 287 S N -0.210 115.522 115.700 0.054 0.000 2.382 287 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 287 S C 1.420 175.923 174.600 -0.162 0.000 1.027 287 S CA 0.902 59.091 58.200 -0.019 0.000 0.991 287 S CB -0.287 62.949 63.200 0.060 0.000 0.823 287 S HN 0.322 nan 8.310 nan 0.000 0.469 288 F N 1.767 121.709 119.950 -0.014 0.000 2.365 288 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 288 F C 2.525 178.259 175.800 -0.111 0.000 1.090 288 F CA 0.596 58.550 58.000 -0.077 0.000 1.408 288 F CB -0.165 38.804 39.000 -0.052 0.000 1.060 288 F HN 0.057 nan 8.300 nan 0.000 0.534 289 R N 0.499 121.019 120.500 0.034 0.000 2.066 289 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 289 R C 1.826 178.052 176.300 -0.123 0.000 1.131 289 R CA 2.098 58.179 56.100 -0.033 0.000 0.955 289 R CB -1.013 29.267 30.300 -0.033 0.000 0.851 289 R HN 0.160 nan 8.270 nan 0.000 0.432 290 T N 2.315 116.730 114.554 -0.231 0.000 2.746 290 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 290 T C 1.778 176.249 174.700 -0.381 0.000 1.039 290 T CA 1.210 63.063 62.100 -0.411 0.000 1.142 290 T CB -0.272 68.127 68.868 -0.782 0.000 0.866 290 T HN 0.130 nan 8.240 nan 0.000 0.444 291 L N 1.577 122.610 121.223 -0.316 0.000 2.017 291 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 291 L C 2.638 179.428 176.870 -0.134 0.000 1.073 291 L CA 1.888 56.616 54.840 -0.186 0.000 0.745 291 L CB -1.129 40.672 42.059 -0.429 0.000 0.894 291 L HN 0.230 nan 8.230 nan 0.000 0.432 292 A N -0.908 121.851 122.820 -0.101 0.000 1.940 292 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 292 A C 2.117 179.664 177.584 -0.060 0.000 1.176 292 A CA 1.837 53.835 52.037 -0.065 0.000 0.631 292 A CB -0.674 18.303 19.000 -0.039 0.000 0.814 292 A HN 0.626 nan 8.150 nan 0.000 0.446 293 E N -0.440 119.718 120.200 -0.070 0.000 2.472 293 E HA -0.093 4.257 4.350 -0.000 0.000 0.200 293 E C 1.795 178.379 176.600 -0.027 0.000 1.046 293 E CA 1.056 57.424 56.400 -0.053 0.000 0.871 293 E CB -0.252 29.407 29.700 -0.068 0.000 0.806 293 E HN 0.881 nan 8.360 nan 0.000 0.533 294 T N -3.241 111.306 114.554 -0.013 0.000 3.085 294 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 294 T C 1.635 176.354 174.700 0.032 0.000 1.127 294 T CA 0.603 62.727 62.100 0.041 0.000 1.103 294 T CB 0.296 69.228 68.868 0.105 0.000 0.921 294 T HN 0.250 nan 8.240 nan 0.000 0.510 295 G N 2.056 110.856 108.800 -0.000 0.000 2.175 295 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 295 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 295 G C 0.164 175.060 174.900 -0.007 0.000 0.982 295 G CA -0.101 44.998 45.100 -0.002 0.000 0.641 295 G HN 1.094 nan 8.290 nan 0.000 0.527 296 I N -1.755 118.803 120.570 -0.020 0.000 2.892 296 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 296 I C 1.140 177.219 176.117 -0.062 0.000 1.205 296 I CA 0.183 61.461 61.300 -0.036 0.000 1.409 296 I CB 0.433 38.377 38.000 -0.094 0.000 1.367 296 I HN -0.011 nan 8.210 nan 0.000 0.597 297 D N 4.764 125.123 120.400 -0.067 0.000 2.149 297 D HA 0.098 4.738 4.640 -0.000 0.000 0.201 297 D C 0.524 176.745 176.300 -0.131 0.000 0.972 297 D CA 1.653 55.602 54.000 -0.085 0.000 0.835 297 D CB 0.309 41.067 40.800 -0.072 0.000 0.966 297 D HN 0.482 nan 8.370 nan 0.000 0.476 298 I N 0.783 121.243 120.570 -0.183 0.000 2.534 298 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 298 I C -0.524 175.479 176.117 -0.189 0.000 1.077 298 I CA -0.507 60.658 61.300 -0.224 0.000 1.051 298 I CB 2.401 40.179 38.000 -0.371 0.000 1.234 298 I HN -0.306 nan 8.210 nan 0.000 0.425 299 M N 5.378 124.905 119.600 -0.120 0.000 2.264 299 M HA 0.372 4.851 4.480 -0.000 0.000 0.352 299 M C -0.497 175.800 176.300 -0.005 0.000 1.173 299 M CA -0.280 55.008 55.300 -0.020 0.000 1.075 299 M CB 1.389 34.045 32.600 0.093 0.000 1.621 299 M HN 0.490 nan 8.290 nan 0.000 0.457 300 Q N 3.441 123.288 119.800 0.079 0.000 2.773 300 Q HA 0.296 4.636 4.340 -0.000 0.000 0.373 300 Q C -2.389 173.713 176.000 0.169 0.000 0.940 300 Q CA -1.750 54.109 55.803 0.093 0.000 1.015 300 Q CB 0.423 29.219 28.738 0.098 0.000 1.349 300 Q HN 0.355 nan 8.270 nan 0.000 0.413 301 P HA -0.085 nan 4.420 nan 0.000 0.269 301 P C -0.593 176.750 177.300 0.072 0.000 1.215 301 P CA 0.126 63.317 63.100 0.152 0.000 0.780 301 P CB 1.085 32.662 31.700 -0.206 0.000 0.898 302 D N 1.603 122.028 120.400 0.042 0.000 2.232 302 D HA 0.075 4.714 4.640 -0.000 0.000 0.242 302 D C 1.299 177.571 176.300 -0.047 0.000 1.093 302 D CA -0.569 53.349 54.000 -0.137 0.000 0.845 302 D CB 1.568 41.930 40.800 -0.729 0.000 1.124 302 D HN -0.039 nan 8.370 nan 0.000 0.467 303 V N 3.890 123.790 119.914 -0.023 0.000 2.469 303 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 303 V C 2.232 178.334 176.094 0.013 0.000 1.064 303 V CA 2.071 64.378 62.300 0.012 0.000 1.066 303 V CB -0.502 31.340 31.823 0.031 0.000 0.667 303 V HN 0.752 nan 8.190 nan 0.000 0.461 304 G N -2.357 106.422 108.800 -0.035 0.000 2.985 304 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.209 304 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.209 304 G C 0.894 176.019 174.900 0.375 0.000 1.165 304 G CA 0.035 45.163 45.100 0.048 0.000 0.776 304 G HN 0.566 nan 8.290 nan 0.000 0.541 305 W N -0.964 120.395 121.300 0.098 0.000 2.942 305 W HA 0.187 4.847 4.660 -0.000 0.000 0.260 305 W C 2.210 178.802 176.519 0.121 0.000 1.101 305 W CA -0.483 56.922 57.345 0.099 0.000 1.436 305 W CB -1.186 28.331 29.460 0.094 0.000 0.883 305 W HN 0.242 nan 8.180 nan 0.000 0.646 306 C N -0.057 119.452 119.300 0.347 0.000 2.500 306 C HA 0.576 5.036 4.460 -0.000 0.000 0.273 306 C C 1.892 177.033 174.990 0.252 0.000 1.428 306 C CA 1.061 60.269 59.018 0.316 0.000 1.766 306 C CB -0.819 27.036 27.740 0.192 0.000 1.817 306 C HN 0.511 nan 8.230 nan 0.000 0.543 307 G N -1.037 107.898 108.800 0.225 0.000 2.613 307 G HA2 0.457 4.417 3.960 -0.000 0.000 0.199 307 G HA3 0.457 4.417 3.960 -0.000 0.000 0.199 307 G C 0.657 175.735 174.900 0.297 0.000 0.991 307 G CA 0.410 45.668 45.100 0.263 0.000 0.756 307 G HN 2.230 nan 8.290 nan 0.000 0.515 308 G N -1.068 107.837 108.800 0.175 0.000 2.498 308 G HA2 0.218 4.178 3.960 -0.000 0.000 0.651 308 G HA3 0.218 4.178 3.960 -0.000 0.000 0.651 308 G C 0.542 175.484 174.900 0.071 0.000 1.284 308 G CA 0.036 45.215 45.100 0.132 0.000 0.950 308 G HN 1.465 nan 8.290 nan 0.000 0.511 309 L N 0.131 121.401 121.223 0.078 0.000 2.046 309 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 309 L C 2.954 179.793 176.870 -0.051 0.000 1.077 309 L CA 3.551 58.377 54.840 -0.024 0.000 0.747 309 L CB -1.018 40.924 42.059 -0.196 0.000 0.896 309 L HN 0.837 nan 8.230 nan 0.000 0.432 310 T N -0.906 113.668 114.554 0.034 0.000 2.699 310 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 310 T C 1.687 176.316 174.700 -0.118 0.000 1.036 310 T CA 2.088 64.174 62.100 -0.023 0.000 1.147 310 T CB -0.486 68.226 68.868 -0.259 0.000 0.862 310 T HN 0.480 nan 8.240 nan 0.000 0.446 311 T N 2.011 116.486 114.554 -0.132 0.000 2.851 311 T HA 0.060 4.410 4.350 -0.000 0.000 0.262 311 T C 1.886 176.535 174.700 -0.085 0.000 1.043 311 T CA 0.544 62.616 62.100 -0.046 0.000 1.140 311 T CB -0.405 68.501 68.868 0.063 0.000 0.872 311 T HN 0.130 nan 8.240 nan 0.000 0.446 312 L N 1.730 122.913 121.223 -0.067 0.000 2.042 312 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 312 L C 2.361 179.187 176.870 -0.074 0.000 1.076 312 L CA 1.581 56.375 54.840 -0.077 0.000 0.749 312 L CB -0.804 41.274 42.059 0.033 0.000 0.893 312 L HN 0.071 nan 8.230 nan 0.000 0.432 313 V N -0.172 119.746 119.914 0.007 0.000 2.490 313 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 313 V C 2.479 178.483 176.094 -0.149 0.000 1.061 313 V CA 2.040 64.336 62.300 -0.007 0.000 1.064 313 V CB -0.709 31.153 31.823 0.065 0.000 0.670 313 V HN 0.541 nan 8.190 nan 0.000 0.461 314 E N -0.045 120.088 120.200 -0.112 0.000 2.072 314 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 314 E C 2.191 178.690 176.600 -0.167 0.000 0.982 314 E CA 1.242 57.577 56.400 -0.108 0.000 0.803 314 E CB -0.171 29.497 29.700 -0.054 0.000 0.755 314 E HN 0.545 nan 8.360 nan 0.000 0.453 315 I N 1.404 121.837 120.570 -0.227 0.000 2.286 315 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 315 I C 2.560 178.487 176.117 -0.317 0.000 1.115 315 I CA 0.878 62.001 61.300 -0.295 0.000 1.392 315 I CB -0.318 37.370 38.000 -0.520 0.000 1.065 315 I HN 0.082 nan 8.210 nan 0.000 0.418 316 A N 0.810 123.365 122.820 -0.442 0.000 1.902 316 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 316 A C 2.555 179.889 177.584 -0.416 0.000 1.181 316 A CA 1.864 53.530 52.037 -0.618 0.000 0.623 316 A CB -0.773 17.383 19.000 -1.406 0.000 0.818 316 A HN 0.429 nan 8.150 nan 0.000 0.443 317 A N -0.482 122.148 122.820 -0.317 0.000 1.898 317 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 317 A C 2.111 179.608 177.584 -0.146 0.000 1.181 317 A CA 1.690 53.610 52.037 -0.196 0.000 0.620 317 A CB -0.607 18.312 19.000 -0.135 0.000 0.819 317 A HN 0.725 nan 8.150 nan 0.000 0.442 318 L N 0.049 121.188 121.223 -0.139 0.000 1.989 318 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 318 L C 2.618 179.428 176.870 -0.100 0.000 1.071 318 L CA 2.473 57.255 54.840 -0.096 0.000 0.749 318 L CB -1.151 40.864 42.059 -0.074 0.000 0.890 318 L HN 0.334 nan 8.230 nan 0.000 0.431 319 A N -0.492 122.248 122.820 -0.132 0.000 1.877 319 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 319 A C 2.485 179.999 177.584 -0.117 0.000 1.186 319 A CA 2.088 54.051 52.037 -0.124 0.000 0.620 319 A CB -0.725 18.181 19.000 -0.156 0.000 0.822 319 A HN 0.553 nan 8.150 nan 0.000 0.443 320 K N 0.389 120.705 120.400 -0.140 0.000 2.097 320 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 320 K C 2.183 178.735 176.600 -0.080 0.000 1.049 320 K CA 1.783 58.003 56.287 -0.112 0.000 0.933 320 K CB -0.213 32.210 32.500 -0.128 0.000 0.717 320 K HN 0.613 nan 8.250 nan 0.000 0.442 321 S N 0.113 115.767 115.700 -0.077 0.000 2.442 321 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 321 S C 1.615 176.186 174.600 -0.048 0.000 1.007 321 S CA 0.703 58.869 58.200 -0.056 0.000 0.965 321 S CB -0.145 63.024 63.200 -0.052 0.000 0.773 321 S HN 0.363 nan 8.310 nan 0.000 0.504 322 R N 0.122 120.590 120.500 -0.055 0.000 2.397 322 R HA 0.343 4.683 4.340 -0.000 0.000 0.241 322 R C 1.398 177.671 176.300 -0.046 0.000 0.914 322 R CA 0.376 56.448 56.100 -0.047 0.000 1.071 322 R CB 0.282 30.553 30.300 -0.048 0.000 1.116 322 R HN 0.518 nan 8.270 nan 0.000 0.524 323 G N 1.389 110.158 108.800 -0.052 0.000 2.143 323 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 323 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 323 G C -0.032 174.834 174.900 -0.057 0.000 0.981 323 G CA -0.014 45.058 45.100 -0.048 0.000 0.665 323 G HN 0.323 nan 8.290 nan 0.000 0.528 324 Q N -0.818 118.939 119.800 -0.071 0.000 2.256 324 Q HA 0.756 5.096 4.340 -0.000 0.000 0.232 324 Q C 0.574 176.510 176.000 -0.108 0.000 0.965 324 Q CA -0.490 55.262 55.803 -0.084 0.000 0.908 324 Q CB 1.215 29.902 28.738 -0.085 0.000 1.209 324 Q HN 0.393 nan 8.270 nan 0.000 0.489 325 L N 0.508 121.654 121.223 -0.127 0.000 2.334 325 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 325 L C -0.750 176.010 176.870 -0.182 0.000 1.020 325 L CA -1.030 53.713 54.840 -0.162 0.000 0.812 325 L CB 1.713 43.659 42.059 -0.189 0.000 1.264 325 L HN 0.293 nan 8.230 nan 0.000 0.439 326 V N 3.090 122.889 119.914 -0.192 0.000 2.443 326 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 326 V C -0.852 175.153 176.094 -0.149 0.000 1.021 326 V CA -0.284 61.915 62.300 -0.169 0.000 0.848 326 V CB 1.878 33.583 31.823 -0.197 0.000 0.998 326 V HN 0.428 nan 8.190 nan 0.000 0.424 327 V N 9.090 128.920 119.914 -0.140 0.000 2.327 327 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 327 V C -2.308 173.804 176.094 0.030 0.000 1.019 327 V CA -1.716 60.530 62.300 -0.090 0.000 0.814 327 V CB 1.328 33.069 31.823 -0.136 0.000 1.040 327 V HN 0.771 nan 8.190 nan 0.000 0.440 328 P HA -0.030 nan 4.420 nan 0.000 0.267 328 P C -0.264 177.102 177.300 0.110 0.000 1.201 328 P CA 0.168 63.313 63.100 0.074 0.000 0.775 328 P CB 0.287 32.026 31.700 0.066 0.000 0.854 329 H N 2.454 121.509 119.070 -0.025 0.000 2.723 329 H HA 0.230 4.786 4.556 -0.000 0.000 0.294 329 H C 1.314 176.531 175.328 -0.184 0.000 1.079 329 H CA 0.789 56.787 56.048 -0.084 0.000 1.411 329 H CB -0.263 29.410 29.762 -0.148 0.000 1.439 329 H HN 0.703 nan 8.280 nan 0.000 0.474 330 G N 4.230 112.739 108.800 -0.485 0.000 2.698 330 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.337 330 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.337 330 G C 0.774 175.593 174.900 -0.135 0.000 1.286 330 G CA 1.787 46.635 45.100 -0.420 0.000 1.000 330 G HN 1.195 nan 8.290 nan 0.000 0.547 331 S N -1.701 113.999 115.700 -0.001 0.000 2.857 331 S HA -0.236 4.234 4.470 -0.000 0.000 0.268 331 S C 1.680 176.308 174.600 0.047 0.000 1.297 331 S CA 2.021 60.333 58.200 0.186 0.000 1.280 331 S CB -1.731 61.547 63.200 0.130 0.000 1.562 331 S HN 2.702 nan 8.310 nan 0.000 0.661 332 S N -0.347 115.175 115.700 -0.296 0.000 3.711 332 S HA -0.373 4.097 4.470 -0.000 0.000 0.625 332 S C 1.516 175.586 174.600 -0.883 0.000 2.458 332 S CA 3.426 61.357 58.200 -0.449 0.000 4.059 332 S CB -1.288 61.787 63.200 -0.208 0.000 0.257 332 S HN 1.808 nan 8.310 nan 0.000 0.974 333 V N 0.075 119.687 119.914 -0.503 0.000 2.546 333 V HA -0.125 3.995 4.120 -0.000 0.000 0.254 333 V C 1.948 177.878 176.094 -0.274 0.000 1.076 333 V CA 2.710 64.856 62.300 -0.257 0.000 1.087 333 V CB -1.662 30.098 31.823 -0.105 0.000 0.674 333 V HN 0.743 nan 8.190 nan 0.000 0.470 334 Y N 1.170 121.317 120.300 -0.254 0.000 2.352 334 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 334 Y C 3.101 178.922 175.900 -0.133 0.000 1.136 334 Y CA 1.443 59.257 58.100 -0.476 0.000 1.227 334 Y CB -0.904 37.261 38.460 -0.492 0.000 0.991 334 Y HN 0.388 nan 8.280 nan 0.000 0.545 335 S N -1.405 114.272 115.700 -0.038 0.000 2.387 335 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 335 S C 1.851 176.476 174.600 0.041 0.000 1.041 335 S CA 0.502 58.701 58.200 -0.003 0.000 0.959 335 S CB -0.292 62.900 63.200 -0.013 0.000 0.843 335 S HN 0.429 nan 8.310 nan 0.000 0.488 336 H N 1.564 120.684 119.070 0.084 0.000 2.289 336 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 336 H C 2.076 177.356 175.328 -0.081 0.000 1.095 336 H CA 2.065 58.119 56.048 0.011 0.000 1.256 336 H CB -1.217 28.578 29.762 0.055 0.000 1.359 336 H HN 0.583 nan 8.280 nan 0.000 0.487 337 H N -0.180 118.985 119.070 0.158 0.000 2.456 337 H HA 0.042 4.598 4.556 -0.000 0.000 0.296 337 H C 2.104 177.388 175.328 -0.073 0.000 1.079 337 H CA 0.910 57.025 56.048 0.113 0.000 1.322 337 H CB 0.205 30.107 29.762 0.233 0.000 1.388 337 H HN 0.398 nan 8.280 nan 0.000 0.538 338 A N 0.781 123.552 122.820 -0.081 0.000 1.871 338 A HA -0.060 4.260 4.320 -0.000 0.000 0.211 338 A C 2.650 179.547 177.584 -1.145 0.000 1.207 338 A CA 1.169 52.900 52.037 -0.510 0.000 0.620 338 A CB -0.856 17.947 19.000 -0.329 0.000 0.860 338 A HN 0.256 nan 8.150 nan 0.000 0.450 339 V N -1.367 118.110 119.914 -0.729 0.000 2.594 339 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 339 V C 2.136 177.990 176.094 -0.399 0.000 1.069 339 V CA 1.914 63.869 62.300 -0.576 0.000 1.082 339 V CB -0.840 30.890 31.823 -0.155 0.000 0.680 339 V HN 0.464 nan 8.190 nan 0.000 0.469 340 I N 1.980 122.340 120.570 -0.350 0.000 2.916 340 I HA -0.151 4.019 4.170 -0.000 0.000 0.267 340 I C 2.219 178.187 176.117 -0.248 0.000 1.263 340 I CA 1.735 62.854 61.300 -0.302 0.000 1.471 340 I CB -0.018 37.738 38.000 -0.407 0.000 1.089 340 I HN 0.666 nan 8.210 nan 0.000 0.468 341 T N -2.608 111.766 114.554 -0.301 0.000 3.069 341 T HA 0.152 4.502 4.350 -0.000 0.000 0.252 341 T C 0.272 174.996 174.700 0.040 0.000 1.053 341 T CA -0.334 61.685 62.100 -0.136 0.000 0.964 341 T CB -0.245 68.559 68.868 -0.106 0.000 1.005 341 T HN -0.046 nan 8.240 nan 0.000 0.532 342 F N 3.490 123.405 119.950 -0.058 0.000 2.391 342 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 342 F C 1.928 177.686 175.800 -0.071 0.000 1.122 342 F CA -1.750 56.210 58.000 -0.067 0.000 1.120 342 F CB 1.158 40.107 39.000 -0.085 0.000 1.142 342 F HN 0.158 nan 8.300 nan 0.000 0.483 343 T N -1.720 112.913 114.554 0.132 0.000 2.915 343 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 343 T C 1.037 175.749 174.700 0.020 0.000 1.071 343 T CA 1.236 63.365 62.100 0.048 0.000 1.132 343 T CB -0.315 68.567 68.868 0.024 0.000 0.878 343 T HN 0.498 nan 8.240 nan 0.000 0.479 344 N N 0.824 119.526 118.700 0.004 0.000 2.327 344 N HA 0.067 4.807 4.740 -0.000 0.000 0.231 344 N C -0.590 174.873 175.510 -0.080 0.000 1.130 344 N CA -0.275 52.742 53.050 -0.055 0.000 0.845 344 N CB 0.060 38.486 38.487 -0.102 0.000 1.073 344 N HN 0.252 nan 8.380 nan 0.000 0.496 345 T N 2.205 116.740 114.554 -0.030 0.000 3.410 345 T HA 0.251 4.601 4.350 -0.000 0.000 0.328 345 T C -1.896 172.719 174.700 -0.142 0.000 1.567 345 T CA -0.925 61.111 62.100 -0.107 0.000 1.626 345 T CB 1.883 70.784 68.868 0.054 0.000 0.939 345 T HN 0.096 nan 8.240 nan 0.000 0.656 346 P HA -0.001 nan 4.420 nan 0.000 0.225 346 P C 0.043 177.425 177.300 0.136 0.000 1.148 346 P CA 0.774 63.877 63.100 0.005 0.000 0.779 346 P CB -0.080 31.698 31.700 0.130 0.000 0.780 347 F N -3.180 116.830 119.950 0.101 0.000 2.711 347 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 347 F C -0.729 175.109 175.800 0.063 0.000 1.141 347 F CA -1.508 56.546 58.000 0.090 0.000 0.941 347 F CB 0.730 39.919 39.000 0.315 0.000 1.349 347 F HN -0.318 nan 8.300 nan 0.000 0.464 348 S N -0.690 115.122 115.700 0.187 0.000 2.697 348 S HA 0.519 4.988 4.470 -0.000 0.000 0.289 348 S C -1.771 172.941 174.600 0.187 0.000 1.149 348 S CA -0.626 57.611 58.200 0.063 0.000 0.850 348 S CB 1.808 64.814 63.200 -0.324 0.000 1.151 348 S HN 0.946 nan 8.310 nan 0.000 0.491 349 E N 0.705 120.972 120.200 0.113 0.000 2.191 349 E HA 0.499 4.849 4.350 -0.000 0.000 0.274 349 E C -1.828 174.856 176.600 0.140 0.000 0.948 349 E CA -0.586 55.644 56.400 -0.283 0.000 0.802 349 E CB 1.045 30.535 29.700 -0.349 0.000 1.137 349 E HN 0.458 nan 8.360 nan 0.000 0.397 350 F N 5.746 125.577 119.950 -0.199 0.000 2.496 350 F HA 0.324 4.851 4.527 -0.000 0.000 0.341 350 F C -1.652 173.979 175.800 -0.281 0.000 1.134 350 F CA -1.076 56.805 58.000 -0.198 0.000 0.968 350 F CB 1.054 39.919 39.000 -0.224 0.000 1.205 350 F HN 0.401 nan 8.300 nan 0.000 0.436 351 L N 7.382 128.165 121.223 -0.735 0.000 2.261 351 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 351 L C -0.346 176.214 176.870 -0.517 0.000 1.059 351 L CA -0.343 54.203 54.840 -0.489 0.000 0.816 351 L CB 0.485 42.254 42.059 -0.483 0.000 1.191 351 L HN 0.520 nan 8.230 nan 0.000 0.431 352 M N 4.581 124.062 119.600 -0.199 0.000 2.474 352 M HA 0.002 4.482 4.480 -0.000 0.000 0.352 352 M C 1.244 177.753 176.300 0.347 0.000 1.690 352 M CA 0.550 55.863 55.300 0.022 0.000 1.112 352 M CB 0.064 32.643 32.600 -0.035 0.000 2.062 352 M HN 0.794 nan 8.290 nan 0.000 0.461 353 T N -1.238 113.431 114.554 0.192 0.000 3.060 353 T HA 0.048 4.397 4.350 -0.000 0.000 0.249 353 T C 0.943 175.870 174.700 0.378 0.000 1.079 353 T CA -0.135 62.151 62.100 0.310 0.000 1.013 353 T CB 0.120 69.084 68.868 0.161 0.000 0.975 353 T HN 0.576 nan 8.240 nan 0.000 0.518 354 S N 2.776 118.636 115.700 0.267 0.000 2.516 354 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 354 S C -1.482 173.125 174.600 0.012 0.000 1.286 354 S CA -1.274 57.008 58.200 0.137 0.000 1.066 354 S CB 0.894 64.165 63.200 0.119 0.000 0.884 354 S HN 0.036 nan 8.310 nan 0.000 0.491 355 P HA -0.136 nan 4.420 nan 0.000 0.217 355 P C 0.497 177.750 177.300 -0.078 0.000 1.151 355 P CA 1.355 64.118 63.100 -0.563 0.000 0.849 355 P CB 0.032 31.570 31.700 -0.270 0.000 0.787 356 D N -3.017 117.386 120.400 0.006 0.000 2.462 356 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 356 D C -0.174 176.115 176.300 -0.019 0.000 1.173 356 D CA -0.588 53.434 54.000 0.037 0.000 0.831 356 D CB -1.222 39.588 40.800 0.017 0.000 1.001 356 D HN 0.059 nan 8.370 nan 0.000 0.499 357 C N 1.036 120.313 119.300 -0.038 0.000 4.274 357 C HA -0.159 4.301 4.460 -0.000 0.000 0.297 357 C C 1.919 176.883 174.990 -0.044 0.000 1.446 357 C CA 0.976 59.925 59.018 -0.115 0.000 2.016 357 C CB -3.338 24.200 27.740 -0.337 0.000 1.273 357 C HN 0.628 nan 8.230 nan 0.000 0.782 358 S N -1.465 114.234 115.700 -0.001 0.000 2.511 358 S HA 0.285 4.755 4.470 -0.000 0.000 0.214 358 S C 0.457 175.076 174.600 0.031 0.000 0.997 358 S CA 0.805 59.010 58.200 0.008 0.000 0.908 358 S CB 0.365 63.567 63.200 0.003 0.000 0.803 358 S HN 1.103 nan 8.310 nan 0.000 0.504 359 T N -0.832 113.756 114.554 0.056 0.000 2.901 359 T HA 0.642 4.992 4.350 -0.000 0.000 0.293 359 T C -0.297 174.477 174.700 0.123 0.000 1.084 359 T CA -0.976 61.166 62.100 0.069 0.000 1.008 359 T CB 1.160 70.062 68.868 0.057 0.000 1.170 359 T HN 0.118 nan 8.240 nan 0.000 0.509 360 L N 1.403 122.685 121.223 0.099 0.000 2.934 360 L HA 0.334 4.674 4.340 -0.000 0.000 0.233 360 L C 1.316 178.301 176.870 0.192 0.000 1.358 360 L CA -0.609 54.307 54.840 0.128 0.000 1.233 360 L CB -0.459 41.573 42.059 -0.045 0.000 1.594 360 L HN 0.581 nan 8.230 nan 0.000 0.439 361 R N 1.929 122.561 120.500 0.219 0.000 2.538 361 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 361 R C -2.162 174.297 176.300 0.265 0.000 1.009 361 R CA -1.242 54.973 56.100 0.192 0.000 1.063 361 R CB 0.462 30.861 30.300 0.165 0.000 0.945 361 R HN 0.014 nan 8.270 nan 0.000 0.414 362 P HA -0.100 nan 4.420 nan 0.000 0.264 362 P C -0.196 177.186 177.300 0.137 0.000 1.179 362 P CA 0.118 63.347 63.100 0.215 0.000 0.763 362 P CB 0.641 32.439 31.700 0.163 0.000 0.806 363 Q N 2.447 122.277 119.800 0.050 0.000 2.112 363 Q HA -0.169 4.170 4.340 -0.000 0.000 0.206 363 Q C 0.533 176.391 176.000 -0.238 0.000 0.987 363 Q CA 2.121 57.759 55.803 -0.275 0.000 0.858 363 Q CB -0.449 28.014 28.738 -0.459 0.000 0.905 363 Q HN 0.437 nan 8.270 nan 0.000 0.420 364 F N 0.307 120.306 119.950 0.081 0.000 2.772 364 F HA 0.270 4.796 4.527 -0.000 0.000 0.302 364 F C -0.342 175.499 175.800 0.068 0.000 1.136 364 F CA -1.283 56.748 58.000 0.053 0.000 1.322 364 F CB -0.280 38.760 39.000 0.067 0.000 0.967 364 F HN -0.012 nan 8.300 nan 0.000 0.513 365 D N 2.680 123.210 120.400 0.217 0.000 2.525 365 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 365 D C -1.767 174.619 176.300 0.143 0.000 1.137 365 D CA -0.656 53.442 54.000 0.163 0.000 0.868 365 D CB 1.023 41.904 40.800 0.136 0.000 1.180 365 D HN 0.046 nan 8.370 nan 0.000 0.465 366 P HA 0.132 nan 4.420 nan 0.000 0.290 366 P C 0.915 178.261 177.300 0.076 0.000 1.519 366 P CA -0.260 62.892 63.100 0.087 0.000 1.189 366 P CB 0.220 31.950 31.700 0.050 0.000 1.569 367 I N -0.129 120.501 120.570 0.099 0.000 2.614 367 I HA -0.054 4.116 4.170 -0.000 0.000 0.258 367 I C 0.315 176.505 176.117 0.123 0.000 1.189 367 I CA 1.015 62.362 61.300 0.079 0.000 1.462 367 I CB -0.231 37.817 38.000 0.079 0.000 1.092 367 I HN -0.138 nan 8.210 nan 0.000 0.442 368 L N 0.982 122.317 121.223 0.187 0.000 2.287 368 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 368 L C -0.489 176.480 176.870 0.166 0.000 1.022 368 L CA -0.219 54.762 54.840 0.236 0.000 0.814 368 L CB 1.208 43.440 42.059 0.289 0.000 1.217 368 L HN -0.080 nan 8.230 nan 0.000 0.420 369 L N 4.067 125.377 121.223 0.145 0.000 2.349 369 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 369 L C 0.231 177.173 176.870 0.120 0.000 1.115 369 L CA -0.500 54.400 54.840 0.099 0.000 0.820 369 L CB 0.402 42.498 42.059 0.061 0.000 1.135 369 L HN 0.666 nan 8.230 nan 0.000 0.445 370 D N 0.984 121.441 120.400 0.095 0.000 2.772 370 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 370 D C 0.282 176.650 176.300 0.113 0.000 1.143 370 D CA 0.842 54.898 54.000 0.093 0.000 0.700 370 D CB -0.677 40.178 40.800 0.092 0.000 1.076 370 D HN 0.679 nan 8.370 nan 0.000 0.430 371 E N 0.966 121.240 120.200 0.124 0.000 2.299 371 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 371 E C -2.255 174.417 176.600 0.118 0.000 1.043 371 E CA -1.455 55.030 56.400 0.141 0.000 0.895 371 E CB 0.756 30.556 29.700 0.168 0.000 1.011 371 E HN -0.057 nan 8.360 nan 0.000 0.432 372 P HA 0.003 nan 4.420 nan 0.000 0.271 372 P C -1.145 176.187 177.300 0.054 0.000 1.218 372 P CA -0.251 62.895 63.100 0.077 0.000 0.780 372 P CB 0.777 32.532 31.700 0.093 0.000 0.901 373 V N -0.630 119.254 119.914 -0.048 0.000 2.876 373 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 373 V C -2.721 173.168 176.094 -0.343 0.000 1.085 373 V CA -2.891 59.307 62.300 -0.170 0.000 0.945 373 V CB 1.856 33.603 31.823 -0.127 0.000 1.017 373 V HN 0.356 nan 8.190 nan 0.000 0.428 374 P HA 0.254 nan 4.420 nan 0.000 0.271 374 P C -0.379 176.644 177.300 -0.462 0.000 1.216 374 P CA 0.145 62.886 63.100 -0.600 0.000 0.771 374 P CB 1.278 32.425 31.700 -0.921 0.000 0.864 375 V N -0.346 119.377 119.914 -0.319 0.000 2.357 375 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 375 V C 0.506 176.442 176.094 -0.263 0.000 1.018 375 V CA -0.865 61.283 62.300 -0.254 0.000 0.841 375 V CB 0.466 32.192 31.823 -0.161 0.000 0.991 375 V HN 0.679 nan 8.190 nan 0.000 0.437 376 N N 3.689 122.205 118.700 -0.305 0.000 2.754 376 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 376 N C 1.107 176.395 175.510 -0.370 0.000 1.093 376 N CA 1.789 54.669 53.050 -0.285 0.000 0.699 376 N CB -1.179 37.202 38.487 -0.176 0.000 1.016 376 N HN 2.445 nan 8.380 nan 0.000 0.552 377 G N -1.185 107.217 108.800 -0.663 0.000 2.155 377 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 377 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 377 G C 0.135 174.904 174.900 -0.219 0.000 0.983 377 G CA 0.850 45.485 45.100 -0.775 0.000 0.676 377 G HN 0.750 nan 8.290 nan 0.000 0.528 378 R N -1.274 119.128 120.500 -0.165 0.000 2.774 378 R HA 0.758 5.098 4.340 -0.000 0.000 0.272 378 R C -0.701 175.602 176.300 0.006 0.000 1.000 378 R CA -0.937 55.185 56.100 0.036 0.000 0.906 378 R CB 1.684 31.972 30.300 -0.019 0.000 1.227 378 R HN 0.138 nan 8.270 nan 0.000 0.468 379 I N 1.715 122.342 120.570 0.094 0.000 2.439 379 I HA 0.223 4.393 4.170 -0.000 0.000 0.283 379 I C -0.254 175.837 176.117 -0.042 0.000 1.023 379 I CA -0.700 60.597 61.300 -0.004 0.000 1.100 379 I CB 1.424 39.392 38.000 -0.053 0.000 1.238 379 I HN 0.492 nan 8.210 nan 0.000 0.445 380 H N 6.914 125.925 119.070 -0.097 0.000 2.707 380 H HA 0.070 4.626 4.556 -0.000 0.000 0.359 380 H C 0.829 176.074 175.328 -0.139 0.000 1.113 380 H CA 0.470 56.456 56.048 -0.104 0.000 1.422 380 H CB 1.511 31.226 29.762 -0.078 0.000 1.443 380 H HN 0.680 nan 8.280 nan 0.000 0.591 381 K N 1.491 121.565 120.400 -0.543 0.000 2.211 381 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 381 K C 1.778 178.309 176.600 -0.115 0.000 1.047 381 K CA 1.615 57.653 56.287 -0.416 0.000 0.935 381 K CB -0.066 32.120 32.500 -0.524 0.000 0.728 381 K HN 0.466 nan 8.250 nan 0.000 0.452 382 S N 1.063 116.875 115.700 0.186 0.000 2.419 382 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 382 S C 2.044 176.722 174.600 0.130 0.000 1.016 382 S CA 1.075 59.404 58.200 0.214 0.000 0.974 382 S CB -0.655 62.695 63.200 0.250 0.000 0.786 382 S HN 0.167 nan 8.310 nan 0.000 0.492 383 V N 1.836 121.811 119.914 0.101 0.000 2.594 383 V HA -0.018 4.102 4.120 -0.000 0.000 0.253 383 V C 2.052 178.191 176.094 0.075 0.000 1.069 383 V CA 1.422 63.760 62.300 0.063 0.000 1.082 383 V CB -0.818 31.024 31.823 0.031 0.000 0.680 383 V HN 0.546 nan 8.190 nan 0.000 0.469 384 L N -0.779 120.467 121.223 0.040 0.000 2.611 384 L HA 0.207 4.546 4.340 -0.000 0.000 0.229 384 L C 0.790 177.826 176.870 0.276 0.000 1.137 384 L CA 0.150 55.034 54.840 0.073 0.000 0.901 384 L CB -0.160 41.723 42.059 -0.293 0.000 1.098 384 L HN 0.167 nan 8.230 nan 0.000 0.456 385 D N 2.509 123.052 120.400 0.238 0.000 2.801 385 D HA 0.139 4.778 4.640 -0.000 0.000 0.232 385 D C 0.001 176.390 176.300 0.148 0.000 1.128 385 D CA 0.421 54.558 54.000 0.227 0.000 1.003 385 D CB 0.183 41.087 40.800 0.173 0.000 1.110 385 D HN 0.249 nan 8.370 nan 0.000 0.477 386 K N 0.738 121.241 120.400 0.173 0.000 2.512 386 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 386 K C -2.766 173.879 176.600 0.075 0.000 0.966 386 K CA -1.987 54.368 56.287 0.113 0.000 0.851 386 K CB 2.399 34.976 32.500 0.128 0.000 1.395 386 K HN -0.123 nan 8.250 nan 0.000 0.440 387 P HA -0.070 nan 4.420 nan 0.000 0.265 387 P C 0.475 177.741 177.300 -0.057 0.000 1.187 387 P CA 1.028 64.112 63.100 -0.027 0.000 0.766 387 P CB 0.472 32.167 31.700 -0.008 0.000 0.820 388 G N 2.242 110.948 108.800 -0.158 0.000 2.583 388 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.292 388 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.292 388 G C 0.342 174.911 174.900 -0.552 0.000 1.203 388 G CA 0.088 45.013 45.100 -0.292 0.000 0.987 388 G HN 0.422 nan 8.290 nan 0.000 0.554 389 F N 3.033 122.838 119.950 -0.243 0.000 2.692 389 F HA 0.422 4.949 4.527 -0.000 0.000 0.303 389 F C 2.197 177.917 175.800 -0.134 0.000 1.114 389 F CA 1.121 58.858 58.000 -0.437 0.000 1.361 389 F CB 0.213 39.031 39.000 -0.304 0.000 1.063 389 F HN 1.532 nan 8.300 nan 0.000 0.550 390 G N 0.857 109.714 108.800 0.094 0.000 2.166 390 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 390 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 390 G C 0.131 175.138 174.900 0.179 0.000 0.986 390 G CA 0.477 45.677 45.100 0.167 0.000 0.683 390 G HN 0.548 nan 8.290 nan 0.000 0.527 391 V N -4.926 115.109 119.914 0.202 0.000 3.126 391 V HA 1.000 5.120 4.120 -0.000 0.000 0.314 391 V C -0.460 175.885 176.094 0.418 0.000 1.138 391 V CA -1.480 60.974 62.300 0.256 0.000 1.034 391 V CB 2.273 34.240 31.823 0.240 0.000 1.075 391 V HN 0.110 nan 8.190 nan 0.000 0.442 392 E N 0.987 121.407 120.200 0.366 0.000 2.299 392 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 392 E C -1.234 175.389 176.600 0.039 0.000 0.911 392 E CA -0.891 55.670 56.400 0.267 0.000 0.789 392 E CB 2.503 32.262 29.700 0.098 0.000 1.246 392 E HN 0.778 nan 8.360 nan 0.000 0.427 393 L N 2.571 123.457 121.223 -0.561 0.000 2.360 393 L HA 0.182 4.522 4.340 -0.000 0.000 0.276 393 L C 0.114 176.794 176.870 -0.316 0.000 1.121 393 L CA -0.102 54.307 54.840 -0.718 0.000 0.845 393 L CB 0.167 41.554 42.059 -1.121 0.000 1.143 393 L HN 0.291 nan 8.230 nan 0.000 0.452 394 N N 3.317 121.903 118.700 -0.189 0.000 2.549 394 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 394 N C 0.866 176.253 175.510 -0.206 0.000 1.182 394 N CA 0.102 53.068 53.050 -0.140 0.000 1.019 394 N CB 0.100 38.544 38.487 -0.073 0.000 1.380 394 N HN 0.568 nan 8.380 nan 0.000 0.505 395 R N 1.753 122.114 120.500 -0.231 0.000 2.328 395 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 395 R C 0.443 176.608 176.300 -0.225 0.000 1.056 395 R CA 0.835 56.773 56.100 -0.270 0.000 1.016 395 R CB 0.112 30.262 30.300 -0.249 0.000 0.872 395 R HN 0.451 nan 8.270 nan 0.000 0.471 396 D N -0.783 119.505 120.400 -0.187 0.000 2.269 396 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 396 D C 0.193 176.315 176.300 -0.296 0.000 0.963 396 D CA 0.479 54.364 54.000 -0.191 0.000 0.864 396 D CB -0.176 40.539 40.800 -0.142 0.000 0.936 396 D HN 0.177 nan 8.370 nan 0.000 0.505 397 C N 1.335 120.469 119.300 -0.276 0.000 2.727 397 C HA 0.017 4.476 4.460 -0.000 0.000 0.401 397 C C 0.985 175.762 174.990 -0.356 0.000 1.294 397 C CA -0.514 58.309 59.018 -0.325 0.000 2.134 397 C CB -0.095 27.535 27.740 -0.182 0.000 2.724 397 C HN 0.371 nan 8.230 nan 0.000 0.677 398 H N 2.311 121.324 119.070 -0.095 0.000 2.998 398 H HA 0.202 4.758 4.556 -0.000 0.000 0.241 398 H C -0.181 175.050 175.328 -0.161 0.000 1.852 398 H CA -0.237 55.743 56.048 -0.114 0.000 1.419 398 H CB -0.501 29.213 29.762 -0.080 0.000 1.793 398 H HN 0.320 nan 8.280 nan 0.000 0.553 399 L N 2.069 123.209 121.223 -0.140 0.000 2.453 399 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 399 L C 0.798 177.583 176.870 -0.142 0.000 1.182 399 L CA 0.673 55.391 54.840 -0.203 0.000 0.858 399 L CB 0.316 42.103 42.059 -0.454 0.000 1.120 399 L HN 0.222 nan 8.230 nan 0.000 0.474 400 K N 2.885 123.150 120.400 -0.225 0.000 2.270 400 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 400 K C -0.447 176.162 176.600 0.014 0.000 0.936 400 K CA -1.005 55.129 56.287 -0.256 0.000 0.809 400 K CB 1.992 34.042 32.500 -0.751 0.000 1.131 400 K HN 0.195 nan 8.250 nan 0.000 0.427 401 R N 3.664 124.240 120.500 0.126 0.000 2.575 401 R HA 0.178 4.518 4.340 -0.000 0.000 0.281 401 R C -1.689 174.616 176.300 0.009 0.000 1.272 401 R CA -1.646 54.498 56.100 0.074 0.000 1.417 401 R CB 0.297 30.637 30.300 0.066 0.000 1.121 401 R HN 0.414 nan 8.270 nan 0.000 0.583 402 P HA -0.098 nan 4.420 nan 0.000 0.220 402 P C -0.717 176.267 177.300 -0.527 0.000 1.148 402 P CA 1.140 64.104 63.100 -0.227 0.000 0.803 402 P CB 0.265 31.846 31.700 -0.198 0.000 0.782 403 Y N -0.700 119.639 120.300 0.064 0.000 2.581 403 Y HA 0.484 5.034 4.550 -0.000 0.000 0.345 403 Y C 0.663 176.549 175.900 -0.023 0.000 1.036 403 Y CA -0.734 57.376 58.100 0.015 0.000 1.042 403 Y CB 1.926 40.382 38.460 -0.006 0.000 1.289 403 Y HN -0.133 nan 8.280 nan 0.000 0.471 404 S N 0.288 116.084 115.700 0.161 0.000 2.671 404 S HA 0.796 5.266 4.470 -0.000 0.000 0.277 404 S C -1.513 173.157 174.600 0.117 0.000 1.165 404 S CA -0.783 57.457 58.200 0.067 0.000 0.822 404 S CB 2.765 65.945 63.200 -0.034 0.000 1.150 404 S HN 0.959 nan 8.310 nan 0.000 0.479 405 H N 0.000 119.036 119.070 -0.056 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 405 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 405 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496