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 3box_1_B 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 0.000 176.126 176.117 0.014 0.000 1.063 4 I CA 0.000 61.308 61.300 0.013 0.000 1.566 4 I CB 0.000 38.008 38.000 0.014 0.000 1.214 5 M N 6.108 125.719 119.600 0.018 0.000 2.219 5 M HA 0.278 4.758 4.480 -0.000 0.000 0.353 5 M C -0.351 175.966 176.300 0.028 0.000 1.304 5 M CA 0.404 55.715 55.300 0.019 0.000 1.115 5 M CB 0.690 33.300 32.600 0.018 0.000 1.664 5 M HN 0.803 nan 8.290 nan 0.000 0.459 6 T N 6.024 120.593 114.554 0.024 0.000 2.806 6 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 6 T C -0.690 174.032 174.700 0.036 0.000 0.966 6 T CA -0.640 61.475 62.100 0.026 0.000 1.060 6 T CB 0.212 69.091 68.868 0.018 0.000 0.927 6 T HN 0.652 nan 8.240 nan 0.000 0.485 7 L N 7.699 128.947 121.223 0.042 0.000 2.329 7 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 7 L C -1.691 175.199 176.870 0.034 0.000 1.014 7 L CA -2.124 52.749 54.840 0.056 0.000 0.814 7 L CB 1.979 44.087 42.059 0.083 0.000 1.257 7 L HN 0.569 nan 8.230 nan 0.000 0.424 8 P HA 0.269 nan 4.420 nan 0.000 0.276 8 P C -1.115 176.189 177.300 0.007 0.000 1.252 8 P CA -0.631 62.481 63.100 0.019 0.000 0.802 8 P CB 1.193 32.907 31.700 0.024 0.000 1.035 9 K N 0.716 121.111 120.400 -0.008 0.000 2.090 9 K HA 0.449 4.768 4.320 -0.000 0.000 0.249 9 K C 0.389 176.976 176.600 -0.022 0.000 0.995 9 K CA -0.929 55.346 56.287 -0.020 0.000 0.914 9 K CB 0.684 33.168 32.500 -0.027 0.000 1.057 9 K HN 0.453 nan 8.250 nan 0.000 0.462 10 I N 1.993 122.548 120.570 -0.025 0.000 2.416 10 I HA 0.026 4.196 4.170 -0.000 0.000 0.288 10 I C 1.652 177.734 176.117 -0.058 0.000 1.051 10 I CA 0.183 61.472 61.300 -0.019 0.000 1.375 10 I CB 0.861 38.859 38.000 -0.002 0.000 1.407 10 I HN 0.582 nan 8.210 nan 0.000 0.516 11 K N 4.878 125.216 120.400 -0.102 0.000 2.141 11 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 11 K C 0.116 176.456 176.600 -0.434 0.000 1.045 11 K CA 0.682 56.788 56.287 -0.303 0.000 0.971 11 K CB 0.448 32.729 32.500 -0.365 0.000 0.795 11 K HN 0.552 nan 8.250 nan 0.000 0.459 12 H N -0.985 118.118 119.070 0.056 0.000 2.961 12 H HA 0.342 4.898 4.556 -0.000 0.000 0.371 12 H C -1.671 173.712 175.328 0.092 0.000 1.190 12 H CA -0.859 55.229 56.048 0.068 0.000 1.138 12 H CB 1.824 31.606 29.762 0.034 0.000 1.816 12 H HN -0.057 nan 8.280 nan 0.000 0.551 13 V N 2.703 122.775 119.914 0.264 0.000 2.588 13 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 13 V C -0.839 175.336 176.094 0.136 0.000 1.042 13 V CA -0.467 61.936 62.300 0.172 0.000 0.877 13 V CB 1.711 33.602 31.823 0.113 0.000 0.996 13 V HN 0.696 nan 8.190 nan 0.000 0.425 14 R N 4.130 124.638 120.500 0.015 0.000 2.795 14 R HA 0.898 5.238 4.340 -0.000 0.000 0.275 14 R C -1.116 174.973 176.300 -0.351 0.000 0.981 14 R CA -0.507 55.432 56.100 -0.268 0.000 0.917 14 R CB 2.346 32.298 30.300 -0.580 0.000 1.202 14 R HN 0.845 nan 8.270 nan 0.000 0.469 15 A N 2.032 124.568 122.820 -0.473 0.000 2.374 15 A HA 0.713 5.033 4.320 -0.000 0.000 0.305 15 A C -1.494 175.920 177.584 -0.283 0.000 1.053 15 A CA -0.628 51.292 52.037 -0.196 0.000 0.726 15 A CB 1.208 20.216 19.000 0.013 0.000 1.229 15 A HN 0.580 nan 8.150 nan 0.000 0.431 16 W N 0.738 122.126 121.300 0.147 0.000 2.967 16 W HA 0.711 5.371 4.660 -0.000 0.000 0.342 16 W C -0.945 175.696 176.519 0.203 0.000 1.162 16 W CA -0.480 56.928 57.345 0.104 0.000 1.085 16 W CB 2.006 31.468 29.460 0.003 0.000 1.460 16 W HN 0.804 nan 8.180 nan 0.000 0.584 17 F N 0.709 120.843 119.950 0.308 0.000 2.668 17 F HA 0.791 5.317 4.527 -0.000 0.000 0.309 17 F C -1.275 174.611 175.800 0.143 0.000 1.117 17 F CA -1.618 56.492 58.000 0.184 0.000 0.951 17 F CB 0.847 39.931 39.000 0.140 0.000 1.323 17 F HN 0.238 nan 8.300 nan 0.000 0.451 18 I N -0.106 120.651 120.570 0.312 0.000 2.994 18 I HA 0.977 5.147 4.170 -0.000 0.000 0.306 18 I C 0.160 176.457 176.117 0.300 0.000 1.195 18 I CA -0.754 60.650 61.300 0.173 0.000 1.001 18 I CB 1.815 39.856 38.000 0.069 0.000 1.244 18 I HN 1.516 nan 8.210 nan 0.000 0.437 19 G N 2.149 111.090 108.800 0.234 0.000 2.697 19 G HA2 0.360 4.319 3.960 -0.000 0.000 0.240 19 G HA3 0.360 4.319 3.960 -0.000 0.000 0.240 19 G C 0.327 175.363 174.900 0.225 0.000 1.346 19 G CA 0.082 45.297 45.100 0.191 0.000 0.887 19 G HN 2.893 nan 8.290 nan 0.000 0.569 20 G N -2.727 106.145 108.800 0.120 0.000 2.795 20 G HA2 0.389 4.349 3.960 -0.000 0.000 0.664 20 G HA3 0.389 4.349 3.960 -0.000 0.000 0.664 20 G C 1.201 176.129 174.900 0.046 0.000 1.381 20 G CA 1.196 46.330 45.100 0.055 0.000 0.853 20 G HN 2.490 nan 8.290 nan 0.000 0.545 21 A N -0.920 121.897 122.820 -0.004 0.000 2.125 21 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 21 A C 2.300 179.897 177.584 0.021 0.000 1.156 21 A CA 2.971 55.009 52.037 0.000 0.000 0.671 21 A CB -0.565 18.421 19.000 -0.024 0.000 0.794 21 A HN 2.357 nan 8.150 nan 0.000 0.459 22 T N -4.656 109.918 114.554 0.033 0.000 3.129 22 T HA 0.699 5.049 4.350 -0.000 0.000 0.267 22 T C 0.406 175.245 174.700 0.232 0.000 1.018 22 T CA 0.490 62.648 62.100 0.096 0.000 0.903 22 T CB 0.172 69.072 68.868 0.052 0.000 1.067 22 T HN 0.653 nan 8.240 nan 0.000 0.549 23 A N 1.165 124.127 122.820 0.238 0.000 3.434 23 A HA 0.718 5.038 4.320 -0.000 0.000 0.247 23 A C -1.239 176.427 177.584 0.138 0.000 1.075 23 A CA -0.953 51.225 52.037 0.235 0.000 0.737 23 A CB 0.523 19.746 19.000 0.373 0.000 1.412 23 A HN 0.347 nan 8.150 nan 0.000 0.691 24 E N 1.738 122.013 120.200 0.125 0.000 2.129 24 E HA 0.191 4.541 4.350 -0.000 0.000 0.283 24 E C -0.541 176.110 176.600 0.085 0.000 1.080 24 E CA -0.527 55.929 56.400 0.093 0.000 0.867 24 E CB 0.807 30.566 29.700 0.099 0.000 1.056 24 E HN 0.354 nan 8.360 nan 0.000 0.404 25 K N 1.809 122.247 120.400 0.063 0.000 2.448 25 K HA -0.014 4.306 4.320 -0.000 0.000 0.278 25 K C 0.659 177.287 176.600 0.045 0.000 1.009 25 K CA 0.985 57.300 56.287 0.047 0.000 0.995 25 K CB 0.568 33.086 32.500 0.030 0.000 0.917 25 K HN 0.811 nan 8.250 nan 0.000 0.481 26 G N 2.696 111.519 108.800 0.039 0.000 2.132 26 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.228 26 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.228 26 G C 0.730 175.660 174.900 0.051 0.000 1.000 26 G CA 0.531 45.653 45.100 0.037 0.000 0.693 26 G HN 0.776 nan 8.290 nan 0.000 0.515 27 A N -0.521 122.335 122.820 0.061 0.000 2.121 27 A HA 0.489 4.808 4.320 -0.000 0.000 0.218 27 A C 2.876 180.497 177.584 0.062 0.000 1.154 27 A CA 2.066 54.143 52.037 0.065 0.000 0.679 27 A CB -0.551 18.498 19.000 0.082 0.000 0.795 27 A HN 2.666 nan 8.150 nan 0.000 0.458 28 G N -1.419 107.416 108.800 0.059 0.000 2.556 28 G HA2 0.130 4.090 3.960 -0.000 0.000 0.283 28 G HA3 0.130 4.090 3.960 -0.000 0.000 0.283 28 G C 1.478 176.424 174.900 0.078 0.000 1.177 28 G CA 1.062 46.202 45.100 0.066 0.000 0.978 28 G HN 2.344 nan 8.290 nan 0.000 0.554 29 G N -1.462 107.403 108.800 0.108 0.000 2.556 29 G HA2 0.150 4.110 3.960 -0.000 0.000 0.283 29 G HA3 0.150 4.110 3.960 -0.000 0.000 0.283 29 G C 1.983 176.942 174.900 0.097 0.000 1.177 29 G CA 2.166 47.332 45.100 0.110 0.000 0.978 29 G HN 2.444 nan 8.290 nan 0.000 0.554 30 G N 0.013 108.756 108.800 -0.094 0.000 2.432 30 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 30 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 30 G C 0.714 175.509 174.900 -0.175 0.000 1.135 30 G CA 1.498 46.404 45.100 -0.323 0.000 0.767 30 G HN 0.843 nan 8.290 nan 0.000 0.550 31 D N -0.333 120.047 120.400 -0.034 0.000 2.422 31 D HA 0.195 4.835 4.640 -0.000 0.000 0.227 31 D C 0.874 177.183 176.300 0.015 0.000 1.190 31 D CA -0.819 53.203 54.000 0.038 0.000 0.905 31 D CB 0.232 41.086 40.800 0.090 0.000 1.034 31 D HN 0.274 nan 8.370 nan 0.000 0.507 32 Y N 1.764 122.114 120.300 0.082 0.000 2.228 32 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 32 Y C 1.732 177.416 175.900 -0.360 0.000 1.178 32 Y CA 1.454 59.452 58.100 -0.170 0.000 1.202 32 Y CB -0.493 37.776 38.460 -0.319 0.000 0.974 32 Y HN 0.630 nan 8.280 nan 0.000 0.527 33 H N -2.070 117.102 119.070 0.170 0.000 2.539 33 H HA 0.073 4.629 4.556 -0.000 0.000 0.269 33 H C 0.235 175.508 175.328 -0.092 0.000 0.980 33 H CA 0.199 56.219 56.048 -0.046 0.000 1.152 33 H CB 0.128 29.862 29.762 -0.048 0.000 1.407 33 H HN 0.049 nan 8.280 nan 0.000 0.564 34 D N 1.819 122.239 120.400 0.032 0.000 2.713 34 D HA 0.022 4.662 4.640 -0.000 0.000 0.229 34 D C -0.183 176.105 176.300 -0.021 0.000 1.136 34 D CA -0.138 53.870 54.000 0.014 0.000 1.010 34 D CB -0.061 40.767 40.800 0.046 0.000 1.084 34 D HN 0.224 nan 8.370 nan 0.000 0.495 35 Q N -0.063 119.688 119.800 -0.082 0.000 2.427 35 Q HA 0.619 4.959 4.340 -0.000 0.000 0.232 35 Q C 0.729 176.715 176.000 -0.023 0.000 1.018 35 Q CA -0.997 54.753 55.803 -0.089 0.000 0.965 35 Q CB 0.760 29.302 28.738 -0.327 0.000 1.232 35 Q HN 0.314 nan 8.270 nan 0.000 0.510 36 G N -0.915 107.909 108.800 0.040 0.000 2.574 36 G HA2 0.527 4.486 3.960 -0.000 0.000 0.248 36 G HA3 0.527 4.486 3.960 -0.000 0.000 0.248 36 G C -0.123 174.810 174.900 0.055 0.000 1.422 36 G CA -0.101 45.029 45.100 0.050 0.000 1.051 36 G HN 0.484 nan 8.290 nan 0.000 0.560 37 G N -1.827 107.007 108.800 0.057 0.000 2.580 37 G HA2 0.359 4.319 3.960 -0.000 0.000 0.278 37 G HA3 0.359 4.319 3.960 -0.000 0.000 0.278 37 G C 0.281 175.228 174.900 0.079 0.000 1.212 37 G CA -0.061 45.071 45.100 0.054 0.000 0.939 37 G HN 0.694 nan 8.290 nan 0.000 0.513 38 N N -0.368 118.374 118.700 0.070 0.000 2.721 38 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 38 N C -0.297 175.269 175.510 0.094 0.000 1.072 38 N CA 0.974 54.067 53.050 0.072 0.000 0.710 38 N CB -1.098 37.420 38.487 0.053 0.000 0.993 38 N HN 0.679 nan 8.380 nan 0.000 0.547 39 H N 0.365 119.441 119.070 0.010 0.000 2.458 39 H HA 0.088 4.644 4.556 -0.000 0.000 0.330 39 H C 1.439 176.745 175.328 -0.035 0.000 1.111 39 H CA -0.494 55.547 56.048 -0.012 0.000 1.245 39 H CB 0.469 30.172 29.762 -0.098 0.000 1.456 39 H HN 0.346 nan 8.280 nan 0.000 0.488 40 W N 5.332 126.715 121.300 0.138 0.000 2.350 40 W HA -0.129 4.531 4.660 -0.000 0.000 0.289 40 W C 0.912 177.573 176.519 0.237 0.000 1.215 40 W CA 0.403 57.847 57.345 0.164 0.000 1.236 40 W CB -0.825 28.690 29.460 0.091 0.000 1.130 40 W HN 0.537 nan 8.180 nan 0.000 0.541 41 I N 1.526 121.485 120.570 -1.018 0.000 3.083 41 I HA -0.191 3.979 4.170 -0.000 0.000 0.273 41 I C 0.886 176.692 176.117 -0.519 0.000 1.297 41 I CA 1.748 62.301 61.300 -1.244 0.000 1.452 41 I CB -0.388 36.845 38.000 -1.279 0.000 1.078 41 I HN -0.134 nan 8.210 nan 0.000 0.484 42 D N -0.467 119.775 120.400 -0.263 0.000 2.540 42 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 42 D C -0.080 176.194 176.300 -0.044 0.000 1.250 42 D CA -0.154 53.741 54.000 -0.174 0.000 0.817 42 D CB 0.147 40.857 40.800 -0.151 0.000 1.060 42 D HN 0.028 nan 8.370 nan 0.000 0.508 43 D N 0.231 120.659 120.400 0.046 0.000 2.517 43 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 43 D C -0.131 176.321 176.300 0.253 0.000 1.158 43 D CA 0.056 54.145 54.000 0.149 0.000 0.992 43 D CB -0.535 40.389 40.800 0.206 0.000 1.058 43 D HN 0.169 nan 8.370 nan 0.000 0.516 44 H N 3.316 122.408 119.070 0.037 0.000 2.677 44 H HA -0.179 4.377 4.556 -0.000 0.000 0.321 44 H C -0.620 174.735 175.328 0.044 0.000 1.171 44 H CA 0.183 56.232 56.048 0.001 0.000 1.139 44 H CB -0.820 28.883 29.762 -0.099 0.000 1.515 44 H HN 0.353 nan 8.280 nan 0.000 0.423 45 I N 1.060 121.655 120.570 0.042 0.000 2.441 45 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 45 I C 1.497 177.593 176.117 -0.035 0.000 1.049 45 I CA 0.001 61.267 61.300 -0.057 0.000 1.381 45 I CB 0.878 38.787 38.000 -0.152 0.000 1.409 45 I HN 0.417 nan 8.210 nan 0.000 0.523 46 A N 5.867 128.687 122.820 0.001 0.000 2.477 46 A HA 0.530 4.850 4.320 -0.000 0.000 0.246 46 A C 0.560 178.251 177.584 0.177 0.000 1.078 46 A CA 0.086 52.173 52.037 0.083 0.000 0.770 46 A CB 0.041 19.105 19.000 0.107 0.000 1.011 46 A HN 0.901 nan 8.150 nan 0.000 0.494 47 T N -0.792 113.876 114.554 0.190 0.000 2.754 47 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 47 T C -2.705 172.059 174.700 0.106 0.000 1.205 47 T CA -1.145 61.126 62.100 0.285 0.000 1.009 47 T CB 1.259 70.331 68.868 0.340 0.000 1.368 47 T HN 0.125 nan 8.240 nan 0.000 0.509 48 P HA 0.130 nan 4.420 nan 0.000 0.230 48 P C 1.149 178.372 177.300 -0.129 0.000 1.158 48 P CA 0.701 63.748 63.100 -0.089 0.000 0.769 48 P CB 0.044 31.650 31.700 -0.157 0.000 0.807 49 M N -1.812 117.691 119.600 -0.160 0.000 2.414 49 M HA 0.090 4.570 4.480 -0.000 0.000 0.251 49 M C 1.585 177.908 176.300 0.039 0.000 1.116 49 M CA 0.773 56.020 55.300 -0.087 0.000 1.056 49 M CB -0.936 31.414 32.600 -0.416 0.000 1.388 49 M HN -0.036 nan 8.290 nan 0.000 0.487 50 S N 1.137 116.840 115.700 0.004 0.000 2.547 50 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 50 S C 1.582 176.056 174.600 -0.209 0.000 0.980 50 S CA 0.677 58.882 58.200 0.008 0.000 0.941 50 S CB -0.661 62.574 63.200 0.059 0.000 0.763 50 S HN 0.638 nan 8.310 nan 0.000 0.532 51 K N -0.355 119.719 120.400 -0.544 0.000 2.365 51 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 51 K C -0.542 175.695 176.600 -0.606 0.000 1.045 51 K CA 0.288 55.927 56.287 -1.081 0.000 0.962 51 K CB -0.339 31.591 32.500 -0.950 0.000 0.759 51 K HN 0.400 nan 8.250 nan 0.000 0.469 52 Y N 2.795 123.007 120.300 -0.147 0.000 2.327 52 Y HA 0.190 4.740 4.550 -0.000 0.000 0.336 52 Y C 1.424 177.292 175.900 -0.054 0.000 1.035 52 Y CA -1.395 56.680 58.100 -0.040 0.000 1.165 52 Y CB 1.391 39.921 38.460 0.117 0.000 1.181 52 Y HN 0.022 nan 8.280 nan 0.000 0.494 53 R N 0.112 120.661 120.500 0.081 0.000 2.117 53 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 53 R C 0.303 176.559 176.300 -0.074 0.000 1.143 53 R CA 2.140 58.248 56.100 0.014 0.000 0.968 53 R CB -0.167 30.142 30.300 0.016 0.000 0.863 53 R HN 0.483 nan 8.270 nan 0.000 0.444 54 D N -0.233 120.035 120.400 -0.221 0.000 2.348 54 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 54 D C 0.302 176.209 176.300 -0.655 0.000 0.970 54 D CA 1.015 54.712 54.000 -0.505 0.000 0.889 54 D CB 0.120 40.445 40.800 -0.791 0.000 0.912 54 D HN 0.427 nan 8.370 nan 0.000 0.524 55 Y N -0.314 120.040 120.300 0.089 0.000 2.719 55 Y HA 0.225 4.775 4.550 -0.000 0.000 0.251 55 Y C 1.695 177.644 175.900 0.080 0.000 1.159 55 Y CA -0.734 57.441 58.100 0.124 0.000 1.166 55 Y CB 0.164 38.742 38.460 0.197 0.000 1.219 55 Y HN -0.110 nan 8.280 nan 0.000 0.551 56 E N 0.577 120.813 120.200 0.061 0.000 2.086 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 56 E C 1.901 178.340 176.600 -0.268 0.000 0.975 56 E CA 0.970 57.318 56.400 -0.087 0.000 0.813 56 E CB 0.348 29.997 29.700 -0.084 0.000 0.768 56 E HN 0.332 nan 8.360 nan 0.000 0.457 57 Q N 0.736 120.447 119.800 -0.147 0.000 2.172 57 Q HA 0.023 4.362 4.340 -0.000 0.000 0.200 57 Q C 0.093 176.061 176.000 -0.053 0.000 0.964 57 Q CA 0.779 56.519 55.803 -0.105 0.000 0.855 57 Q CB 0.292 29.039 28.738 0.014 0.000 0.918 57 Q HN 0.072 nan 8.270 nan 0.000 0.444 58 S N -0.893 114.794 115.700 -0.021 0.000 2.557 58 S HA 0.438 4.908 4.470 -0.000 0.000 0.291 58 S C 0.039 174.591 174.600 -0.080 0.000 1.116 58 S CA -0.787 57.385 58.200 -0.048 0.000 0.992 58 S CB 0.941 64.118 63.200 -0.039 0.000 1.028 58 S HN 0.363 nan 8.310 nan 0.000 0.484 59 R N 2.459 122.811 120.500 -0.247 0.000 2.148 59 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 59 R C 1.908 177.654 176.300 -0.924 0.000 1.088 59 R CA 1.030 56.742 56.100 -0.647 0.000 0.985 59 R CB -0.095 29.812 30.300 -0.654 0.000 0.880 59 R HN 0.718 nan 8.270 nan 0.000 0.451 60 Q N 0.294 119.816 119.800 -0.464 0.000 2.124 60 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 60 Q C 2.210 178.061 176.000 -0.249 0.000 0.977 60 Q CA 1.943 57.542 55.803 -0.340 0.000 0.850 60 Q CB -0.043 28.585 28.738 -0.183 0.000 0.901 60 Q HN 0.346 nan 8.270 nan 0.000 0.429 61 S N 0.741 116.367 115.700 -0.123 0.000 2.399 61 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 61 S C 1.613 176.327 174.600 0.190 0.000 1.022 61 S CA 1.189 59.440 58.200 0.085 0.000 0.983 61 S CB -0.522 62.792 63.200 0.191 0.000 0.803 61 S HN 0.561 nan 8.310 nan 0.000 0.480 62 F N 0.652 120.626 119.950 0.039 0.000 2.765 62 F HA 0.627 5.154 4.527 -0.000 0.000 0.302 62 F C 1.289 176.990 175.800 -0.166 0.000 1.111 62 F CA -0.548 57.301 58.000 -0.252 0.000 1.359 62 F CB -0.558 38.203 39.000 -0.398 0.000 1.097 62 F HN 0.320 nan 8.300 nan 0.000 0.577 63 G N 1.635 110.283 108.800 -0.253 0.000 2.145 63 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.176 63 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.176 63 G C 0.675 175.459 174.900 -0.194 0.000 1.013 63 G CA 0.126 45.137 45.100 -0.149 0.000 0.689 63 G HN 0.568 nan 8.290 nan 0.000 0.506 64 I N 0.589 120.849 120.570 -0.516 0.000 3.083 64 I HA -0.061 4.109 4.170 -0.000 0.000 0.273 64 I C 1.738 177.793 176.117 -0.104 0.000 1.297 64 I CA 1.622 62.739 61.300 -0.306 0.000 1.452 64 I CB 0.062 37.708 38.000 -0.590 0.000 1.078 64 I HN 0.398 nan 8.210 nan 0.000 0.484 65 N N -0.025 118.607 118.700 -0.113 0.000 2.204 65 N HA -0.048 4.692 4.740 -0.000 0.000 0.219 65 N C 1.282 176.784 175.510 -0.013 0.000 1.151 65 N CA 0.685 53.717 53.050 -0.030 0.000 0.867 65 N CB -0.545 37.913 38.487 -0.048 0.000 1.043 65 N HN 0.288 nan 8.380 nan 0.000 0.516 66 V N -1.607 118.292 119.914 -0.024 0.000 2.626 66 V HA -0.002 4.118 4.120 -0.000 0.000 0.252 66 V C 1.866 177.944 176.094 -0.027 0.000 1.067 66 V CA 0.938 63.224 62.300 -0.023 0.000 1.081 66 V CB -0.738 31.068 31.823 -0.029 0.000 0.686 66 V HN 0.165 nan 8.190 nan 0.000 0.468 67 L N 0.911 122.126 121.223 -0.014 0.000 2.095 67 L HA 0.436 4.776 4.340 -0.000 0.000 0.204 67 L C 1.779 178.645 176.870 -0.005 0.000 1.080 67 L CA 0.952 55.776 54.840 -0.026 0.000 0.759 67 L CB -1.231 40.819 42.059 -0.015 0.000 0.914 67 L HN 0.661 nan 8.230 nan 0.000 0.439 68 G N 0.091 108.917 108.800 0.042 0.000 2.645 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 68 G C -0.200 174.759 174.900 0.098 0.000 1.331 68 G CA -0.268 44.883 45.100 0.085 0.000 0.890 68 G HN 0.129 nan 8.290 nan 0.000 0.572 69 T N 0.793 115.432 114.554 0.141 0.000 2.799 69 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 69 T C 0.103 174.917 174.700 0.188 0.000 0.973 69 T CA -0.012 62.162 62.100 0.123 0.000 1.035 69 T CB 1.543 70.465 68.868 0.089 0.000 0.932 69 T HN 1.006 nan 8.240 nan 0.000 0.469 70 L N 4.535 125.843 121.223 0.141 0.000 2.307 70 L HA 0.717 5.057 4.340 -0.000 0.000 0.282 70 L C -1.351 175.626 176.870 0.178 0.000 1.051 70 L CA -0.418 54.533 54.840 0.186 0.000 0.804 70 L CB 0.577 42.717 42.059 0.135 0.000 1.197 70 L HN 0.509 nan 8.230 nan 0.000 0.431 71 I N 5.442 126.173 120.570 0.268 0.000 2.466 71 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 71 I C -0.813 175.529 176.117 0.374 0.000 1.026 71 I CA -0.362 61.128 61.300 0.317 0.000 1.078 71 I CB 2.057 40.270 38.000 0.354 0.000 1.249 71 I HN 0.259 nan 8.210 nan 0.000 0.429 72 V N 5.549 125.660 119.914 0.329 0.000 2.487 72 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 72 V C -0.347 175.976 176.094 0.381 0.000 1.028 72 V CA -0.636 61.836 62.300 0.286 0.000 0.860 72 V CB 1.838 33.764 31.823 0.173 0.000 0.991 72 V HN 0.745 nan 8.190 nan 0.000 0.427 73 E N 3.717 124.158 120.200 0.402 0.000 2.199 73 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 73 E C -1.790 174.987 176.600 0.294 0.000 0.882 73 E CA -0.489 56.169 56.400 0.429 0.000 0.759 73 E CB 2.250 32.291 29.700 0.569 0.000 1.148 73 E HN 0.461 nan 8.360 nan 0.000 0.412 74 V N 4.185 124.254 119.914 0.258 0.000 2.435 74 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 74 V C -0.222 175.984 176.094 0.187 0.000 1.030 74 V CA -0.629 61.787 62.300 0.193 0.000 0.881 74 V CB 1.518 33.432 31.823 0.151 0.000 0.983 74 V HN 0.712 nan 8.190 nan 0.000 0.445 75 E N 3.544 123.845 120.200 0.168 0.000 2.171 75 E HA 0.720 5.070 4.350 -0.000 0.000 0.271 75 E C -0.300 176.348 176.600 0.081 0.000 0.916 75 E CA -0.579 55.907 56.400 0.143 0.000 0.774 75 E CB 1.854 31.660 29.700 0.178 0.000 1.128 75 E HN 0.832 nan 8.360 nan 0.000 0.403 76 A N 3.636 126.497 122.820 0.068 0.000 2.259 76 A HA 0.176 4.496 4.320 -0.000 0.000 0.278 76 A C 0.899 178.487 177.584 0.007 0.000 1.107 76 A CA -0.376 51.681 52.037 0.033 0.000 0.828 76 A CB 0.469 19.498 19.000 0.047 0.000 1.111 76 A HN 0.859 nan 8.150 nan 0.000 0.498 77 E N 0.857 121.050 120.200 -0.013 0.000 2.204 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 77 E C 0.894 177.495 176.600 0.003 0.000 0.990 77 E CA 1.441 57.827 56.400 -0.024 0.000 0.821 77 E CB -0.227 29.457 29.700 -0.026 0.000 0.750 77 E HN 0.773 nan 8.360 nan 0.000 0.477 78 N N 0.368 119.078 118.700 0.017 0.000 2.370 78 N HA -0.060 4.680 4.740 -0.000 0.000 0.198 78 N C 0.097 175.628 175.510 0.035 0.000 1.156 78 N CA 0.137 53.202 53.050 0.025 0.000 0.839 78 N CB -0.054 38.449 38.487 0.026 0.000 0.989 78 N HN 0.055 nan 8.380 nan 0.000 0.468 79 R N -2.158 118.367 120.500 0.043 0.000 3.840 79 R HA -0.182 4.158 4.340 -0.000 0.000 0.464 79 R C -0.563 175.779 176.300 0.069 0.000 0.986 79 R CA 0.908 57.044 56.100 0.058 0.000 1.305 79 R CB -1.892 28.439 30.300 0.051 0.000 1.950 79 R HN 0.465 nan 8.270 nan 0.000 0.526 80 Q N 1.325 121.166 119.800 0.067 0.000 2.373 80 Q HA 0.232 4.572 4.340 -0.000 0.000 0.255 80 Q C 0.555 176.618 176.000 0.106 0.000 0.980 80 Q CA 0.883 56.734 55.803 0.079 0.000 0.882 80 Q CB 1.204 29.985 28.738 0.071 0.000 1.249 80 Q HN 0.250 nan 8.270 nan 0.000 0.438 81 T N -1.775 112.856 114.554 0.128 0.000 2.916 81 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 81 T C -0.202 174.629 174.700 0.219 0.000 1.055 81 T CA -0.808 61.395 62.100 0.172 0.000 1.009 81 T CB 2.007 70.982 68.868 0.178 0.000 1.118 81 T HN 0.627 nan 8.240 nan 0.000 0.497 82 G N 0.704 109.665 108.800 0.267 0.000 2.659 82 G HA2 0.761 4.720 3.960 -0.000 0.000 0.296 82 G HA3 0.761 4.720 3.960 -0.000 0.000 0.296 82 G C -1.463 173.688 174.900 0.419 0.000 1.369 82 G CA -1.118 44.169 45.100 0.312 0.000 0.937 82 G HN 1.107 nan 8.290 nan 0.000 0.485 83 F N -0.500 119.582 119.950 0.220 0.000 2.779 83 F HA 0.922 5.449 4.527 -0.000 0.000 0.316 83 F C -0.573 175.351 175.800 0.208 0.000 1.164 83 F CA -0.964 57.158 58.000 0.203 0.000 0.924 83 F CB 1.394 40.504 39.000 0.183 0.000 1.348 83 F HN 1.148 nan 8.300 nan 0.000 0.467 84 A N 0.693 123.481 122.820 -0.053 0.000 2.586 84 A HA 0.795 5.115 4.320 -0.000 0.000 0.290 84 A C -1.628 175.895 177.584 -0.102 0.000 1.086 84 A CA -0.235 51.600 52.037 -0.337 0.000 0.665 84 A CB 1.221 19.953 19.000 -0.446 0.000 1.279 84 A HN 2.187 nan 8.150 nan 0.000 0.423 85 V N -2.036 117.681 119.914 -0.327 0.000 3.040 85 V HA 1.020 5.140 4.120 -0.000 0.000 0.312 85 V C -0.261 175.615 176.094 -0.362 0.000 1.115 85 V CA 0.152 62.322 62.300 -0.217 0.000 0.998 85 V CB 1.299 33.005 31.823 -0.194 0.000 1.042 85 V HN 1.974 nan 8.190 nan 0.000 0.433 86 S N 0.758 116.351 115.700 -0.178 0.000 2.755 86 S HA 0.650 5.120 4.470 -0.000 0.000 0.286 86 S C -0.782 173.849 174.600 0.052 0.000 1.207 86 S CA -0.046 58.123 58.200 -0.053 0.000 0.892 86 S CB 1.834 65.065 63.200 0.051 0.000 1.240 86 S HN 1.117 nan 8.310 nan 0.000 0.525 87 T N 1.759 116.423 114.554 0.184 0.000 2.756 87 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 87 T C 0.437 175.159 174.700 0.036 0.000 0.985 87 T CA 0.339 62.508 62.100 0.116 0.000 0.955 87 T CB 0.970 69.934 68.868 0.160 0.000 0.930 87 T HN 1.041 nan 8.240 nan 0.000 0.451 88 A N 2.471 125.313 122.820 0.037 0.000 1.790 88 A HA 0.594 4.914 4.320 -0.000 0.000 0.174 88 A C 1.232 178.819 177.584 0.006 0.000 2.050 88 A CA 0.674 52.721 52.037 0.016 0.000 1.622 88 A CB -0.761 18.263 19.000 0.040 0.000 1.619 88 A HN 1.601 nan 8.150 nan 0.000 0.280 89 G N 0.366 109.194 108.800 0.046 0.000 2.574 89 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.286 89 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.286 89 G C 0.811 175.649 174.900 -0.103 0.000 1.212 89 G CA 1.421 46.516 45.100 -0.008 0.000 0.979 89 G HN 1.005 nan 8.290 nan 0.000 0.557 90 E N -0.272 119.581 120.200 -0.578 0.000 2.070 90 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 90 E C 2.847 179.482 176.600 0.059 0.000 1.004 90 E CA 1.898 58.050 56.400 -0.414 0.000 0.805 90 E CB -0.205 29.076 29.700 -0.698 0.000 0.744 90 E HN 0.562 nan 8.360 nan 0.000 0.451 91 M N -0.332 119.265 119.600 -0.004 0.000 2.159 91 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 91 M C 2.372 178.754 176.300 0.137 0.000 1.063 91 M CA 1.410 56.750 55.300 0.067 0.000 1.110 91 M CB -0.311 32.275 32.600 -0.024 0.000 1.374 91 M HN 0.259 nan 8.290 nan 0.000 0.411 92 G N -0.309 108.556 108.800 0.107 0.000 2.422 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 92 G C 1.498 176.500 174.900 0.170 0.000 1.146 92 G CA 0.923 46.100 45.100 0.127 0.000 0.769 92 G HN 0.468 nan 8.290 nan 0.000 0.547 93 C N -0.233 119.207 119.300 0.234 0.000 2.425 93 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 93 C C 2.396 177.516 174.990 0.217 0.000 1.280 93 C CA 0.641 59.827 59.018 0.280 0.000 1.744 93 C CB -1.236 26.764 27.740 0.433 0.000 1.989 93 C HN 0.486 nan 8.230 nan 0.000 0.491 94 F N 1.695 121.640 119.950 -0.008 0.000 2.069 94 F HA -0.146 4.380 4.527 -0.000 0.000 0.298 94 F C 2.173 177.835 175.800 -0.230 0.000 1.113 94 F CA 1.786 59.480 58.000 -0.510 0.000 1.214 94 F CB -0.362 38.345 39.000 -0.487 0.000 0.978 94 F HN 0.134 nan 8.300 nan 0.000 0.474 95 I N -0.474 120.240 120.570 0.240 0.000 2.208 95 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 95 I C 2.194 178.342 176.117 0.050 0.000 1.097 95 I CA 1.256 62.688 61.300 0.220 0.000 1.363 95 I CB -0.616 37.537 38.000 0.256 0.000 1.051 95 I HN 0.069 nan 8.210 nan 0.000 0.413 96 V N 0.389 120.307 119.914 0.008 0.000 2.323 96 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 96 V C 2.383 178.376 176.094 -0.169 0.000 1.041 96 V CA 1.665 63.940 62.300 -0.043 0.000 1.025 96 V CB -0.552 31.272 31.823 0.002 0.000 0.656 96 V HN 0.386 nan 8.190 nan 0.000 0.451 97 E N 0.020 120.099 120.200 -0.203 0.000 2.216 97 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 97 E C 1.796 178.137 176.600 -0.432 0.000 0.988 97 E CA 0.651 56.863 56.400 -0.313 0.000 0.834 97 E CB -0.020 29.633 29.700 -0.079 0.000 0.772 97 E HN 0.451 nan 8.360 nan 0.000 0.479 98 K N -0.728 119.374 120.400 -0.497 0.000 2.355 98 K HA 0.119 4.438 4.320 -0.000 0.000 0.198 98 K C 1.188 177.619 176.600 -0.282 0.000 1.039 98 K CA 0.277 56.239 56.287 -0.541 0.000 1.075 98 K CB 0.818 32.644 32.500 -1.123 0.000 0.870 98 K HN 0.332 nan 8.250 nan 0.000 0.540 99 H N -0.852 118.052 119.070 -0.277 0.000 1.985 99 H HA 0.225 4.781 4.556 -0.000 0.000 0.159 99 H C 1.556 176.830 175.328 -0.090 0.000 1.010 99 H CA -0.049 55.932 56.048 -0.112 0.000 1.075 99 H CB 0.405 30.209 29.762 0.070 0.000 0.963 99 H HN -0.142 nan 8.280 nan 0.000 0.330 100 L N 2.580 123.775 121.223 -0.047 0.000 2.265 100 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 100 L C 2.248 179.080 176.870 -0.063 0.000 1.117 100 L CA 1.086 55.921 54.840 -0.008 0.000 0.782 100 L CB -0.590 41.471 42.059 0.003 0.000 0.914 100 L HN 0.526 nan 8.230 nan 0.000 0.441 101 N N 2.236 120.825 118.700 -0.185 0.000 2.192 101 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 101 N C 1.809 177.197 175.510 -0.204 0.000 1.013 101 N CA 1.859 54.777 53.050 -0.220 0.000 0.863 101 N CB -0.570 37.614 38.487 -0.504 0.000 0.990 101 N HN 0.542 nan 8.380 nan 0.000 0.430 102 R N -0.300 119.990 120.500 -0.351 0.000 2.193 102 R HA -0.045 4.294 4.340 -0.000 0.000 0.229 102 R C 0.990 177.029 176.300 -0.434 0.000 1.110 102 R CA 1.173 57.015 56.100 -0.430 0.000 0.988 102 R CB -0.574 29.377 30.300 -0.582 0.000 0.871 102 R HN 0.182 nan 8.270 nan 0.000 0.458 103 F N 0.499 120.429 119.950 -0.035 0.000 2.698 103 F HA 0.296 4.823 4.527 -0.000 0.000 0.295 103 F C 1.866 177.644 175.800 -0.037 0.000 1.124 103 F CA -0.144 57.834 58.000 -0.036 0.000 1.426 103 F CB 0.006 38.973 39.000 -0.056 0.000 1.120 103 F HN -0.110 nan 8.300 nan 0.000 0.583 104 I N -0.348 120.279 120.570 0.095 0.000 2.368 104 I HA -0.053 4.117 4.170 -0.000 0.000 0.238 104 I C 0.649 176.783 176.117 0.028 0.000 1.076 104 I CA 0.381 61.715 61.300 0.057 0.000 1.397 104 I CB -0.406 37.624 38.000 0.049 0.000 1.141 104 I HN -0.130 nan 8.210 nan 0.000 0.430 105 E N 1.242 121.455 120.200 0.021 0.000 2.452 105 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 105 E C 0.859 177.457 176.600 -0.003 0.000 0.987 105 E CA 0.781 57.192 56.400 0.018 0.000 0.926 105 E CB 0.329 30.062 29.700 0.054 0.000 0.934 105 E HN 0.537 nan 8.360 nan 0.000 0.452 106 G N 2.396 111.186 108.800 -0.018 0.000 2.234 106 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.235 106 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.235 106 G C 0.384 175.272 174.900 -0.019 0.000 0.997 106 G CA 0.190 45.277 45.100 -0.021 0.000 0.623 106 G HN 0.403 nan 8.290 nan 0.000 0.514 107 K N 0.399 120.789 120.400 -0.017 0.000 2.138 107 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 107 K C 0.908 177.481 176.600 -0.045 0.000 1.015 107 K CA 0.026 56.297 56.287 -0.028 0.000 0.917 107 K CB 0.708 33.191 32.500 -0.028 0.000 1.021 107 K HN 0.494 nan 8.250 nan 0.000 0.485 108 C N 2.273 121.534 119.300 -0.065 0.000 2.605 108 C HA 0.154 4.614 4.460 -0.000 0.000 0.404 108 C C 2.066 176.983 174.990 -0.123 0.000 1.284 108 C CA -0.393 58.579 59.018 -0.077 0.000 2.199 108 C CB -0.271 27.417 27.740 -0.087 0.000 2.647 108 C HN 0.679 nan 8.230 nan 0.000 0.604 109 V N 3.256 123.111 119.914 -0.099 0.000 3.026 109 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 109 V C 1.771 177.614 176.094 -0.418 0.000 1.121 109 V CA 2.265 64.490 62.300 -0.125 0.000 1.142 109 V CB -1.318 30.529 31.823 0.041 0.000 0.730 109 V HN 1.021 nan 8.190 nan 0.000 0.503 110 S N -1.095 114.293 115.700 -0.521 0.000 2.575 110 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 110 S C 0.848 175.081 174.600 -0.610 0.000 0.966 110 S CA 0.195 57.821 58.200 -0.957 0.000 0.911 110 S CB -0.338 62.461 63.200 -0.669 0.000 0.780 110 S HN 0.560 nan 8.310 nan 0.000 0.514 111 D N 1.966 122.140 120.400 -0.378 0.000 2.663 111 D HA 0.281 4.921 4.640 -0.000 0.000 0.243 111 D C 1.177 177.323 176.300 -0.257 0.000 1.218 111 D CA -0.023 53.827 54.000 -0.250 0.000 0.846 111 D CB -0.173 40.540 40.800 -0.145 0.000 1.014 111 D HN 0.477 nan 8.370 nan 0.000 0.476 112 I N 0.257 120.583 120.570 -0.407 0.000 2.142 112 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 112 I C 2.283 178.292 176.117 -0.180 0.000 1.078 112 I CA 1.082 62.146 61.300 -0.393 0.000 1.343 112 I CB -0.090 37.419 38.000 -0.819 0.000 1.046 112 I HN -0.040 nan 8.210 nan 0.000 0.405 113 K N 0.315 120.631 120.400 -0.141 0.000 2.211 113 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 113 K C 2.072 178.685 176.600 0.021 0.000 1.050 113 K CA 1.049 57.332 56.287 -0.007 0.000 0.945 113 K CB -0.244 32.261 32.500 0.008 0.000 0.732 113 K HN 0.177 nan 8.250 nan 0.000 0.451 114 L N 1.607 122.810 121.223 -0.032 0.000 2.027 114 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 114 L C 1.937 178.792 176.870 -0.026 0.000 1.074 114 L CA 1.494 56.318 54.840 -0.027 0.000 0.745 114 L CB -0.311 41.723 42.059 -0.041 0.000 0.898 114 L HN 0.067 nan 8.230 nan 0.000 0.433 115 I N -0.803 119.753 120.570 -0.024 0.000 2.286 115 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 115 I C 2.599 178.701 176.117 -0.025 0.000 1.115 115 I CA 1.466 62.758 61.300 -0.013 0.000 1.392 115 I CB -0.662 37.339 38.000 0.001 0.000 1.065 115 I HN 0.480 nan 8.210 nan 0.000 0.418 116 H N 0.772 119.800 119.070 -0.069 0.000 2.321 116 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 116 H C 1.771 177.048 175.328 -0.084 0.000 1.087 116 H CA 2.377 58.395 56.048 -0.049 0.000 1.319 116 H CB 0.046 29.813 29.762 0.007 0.000 1.379 116 H HN 0.334 nan 8.280 nan 0.000 0.501 117 D N -0.145 120.235 120.400 -0.033 0.000 2.144 117 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 117 D C 2.353 178.523 176.300 -0.217 0.000 0.984 117 D CA 1.161 55.101 54.000 -0.100 0.000 0.834 117 D CB 0.092 40.874 40.800 -0.030 0.000 0.955 117 D HN 0.476 nan 8.370 nan 0.000 0.465 118 Q N -0.677 118.962 119.800 -0.268 0.000 2.119 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 118 Q C 2.335 177.881 176.000 -0.757 0.000 0.972 118 Q CA 0.923 56.425 55.803 -0.501 0.000 0.847 118 Q CB -0.098 28.335 28.738 -0.509 0.000 0.903 118 Q HN 0.452 nan 8.270 nan 0.000 0.433 119 M N 0.317 119.576 119.600 -0.568 0.000 2.117 119 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 119 M C 2.174 178.229 176.300 -0.408 0.000 1.065 119 M CA 1.383 56.389 55.300 -0.491 0.000 1.114 119 M CB -0.315 32.106 32.600 -0.299 0.000 1.361 119 M HN 0.222 nan 8.290 nan 0.000 0.408 120 L N -0.545 120.450 121.223 -0.379 0.000 2.027 120 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 120 L C 2.738 179.479 176.870 -0.215 0.000 1.074 120 L CA 1.410 56.076 54.840 -0.290 0.000 0.745 120 L CB -1.266 40.632 42.059 -0.268 0.000 0.898 120 L HN 0.392 nan 8.230 nan 0.000 0.433 121 G N -0.538 108.135 108.800 -0.211 0.000 2.418 121 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 121 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 121 G C 1.698 176.552 174.900 -0.076 0.000 1.158 121 G CA 0.748 45.771 45.100 -0.129 0.000 0.771 121 G HN 0.464 nan 8.290 nan 0.000 0.545 122 A N 0.369 123.093 122.820 -0.160 0.000 2.066 122 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 122 A C 2.405 180.139 177.584 0.250 0.000 1.157 122 A CA 2.214 54.293 52.037 0.071 0.000 0.670 122 A CB -0.428 18.556 19.000 -0.027 0.000 0.804 122 A HN 0.514 nan 8.150 nan 0.000 0.453 123 T N -4.249 110.268 114.554 -0.060 0.000 3.054 123 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 123 T C 1.572 176.004 174.700 -0.447 0.000 1.035 123 T CA 0.591 62.468 62.100 -0.371 0.000 0.941 123 T CB -0.269 68.237 68.868 -0.603 0.000 1.026 123 T HN 0.275 nan 8.240 nan 0.000 0.533 124 M N 1.597 121.109 119.600 -0.147 0.000 2.195 124 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 124 M C 1.939 178.225 176.300 -0.022 0.000 1.066 124 M CA 1.922 57.172 55.300 -0.084 0.000 1.089 124 M CB -0.328 32.272 32.600 -0.000 0.000 1.377 124 M HN 0.629 nan 8.290 nan 0.000 0.411 125 Y N -0.709 119.608 120.300 0.028 0.000 2.571 125 Y HA -0.136 4.414 4.550 -0.000 0.000 0.294 125 Y C 1.097 177.103 175.900 0.176 0.000 1.141 125 Y CA 0.890 59.050 58.100 0.100 0.000 1.308 125 Y CB -0.973 37.569 38.460 0.136 0.000 1.002 125 Y HN 0.508 nan 8.280 nan 0.000 0.551 126 Y N -1.625 118.395 120.300 -0.467 0.000 2.791 126 Y HA 0.382 4.932 4.550 -0.000 0.000 0.263 126 Y C 1.519 177.295 175.900 -0.208 0.000 1.089 126 Y CA -0.223 57.670 58.100 -0.345 0.000 1.253 126 Y CB -0.524 37.626 38.460 -0.517 0.000 1.360 126 Y HN 0.067 nan 8.280 nan 0.000 0.569 127 S N -0.056 115.365 115.700 -0.464 0.000 2.470 127 S HA 0.244 4.714 4.470 -0.000 0.000 0.225 127 S C 1.925 176.436 174.600 -0.149 0.000 1.006 127 S CA 0.662 58.651 58.200 -0.351 0.000 0.934 127 S CB -0.647 62.335 63.200 -0.363 0.000 0.778 127 S HN 1.262 nan 8.310 nan 0.000 0.517 128 G N 1.040 109.780 108.800 -0.100 0.000 2.187 128 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 128 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 128 G C 0.531 175.405 174.900 -0.042 0.000 1.000 128 G CA 0.420 45.489 45.100 -0.053 0.000 0.718 128 G HN 1.322 nan 8.290 nan 0.000 0.519 129 S N -2.238 113.432 115.700 -0.049 0.000 3.521 129 S HA 0.104 4.574 4.470 -0.000 0.000 0.328 129 S C 1.559 176.167 174.600 0.014 0.000 1.165 129 S CA 1.869 60.062 58.200 -0.011 0.000 0.941 129 S CB -1.343 61.868 63.200 0.018 0.000 0.951 129 S HN 2.664 nan 8.310 nan 0.000 0.539 130 G N -1.653 107.142 108.800 -0.008 0.000 2.320 130 G HA2 0.640 4.600 3.960 -0.000 0.000 0.297 130 G HA3 0.640 4.600 3.960 -0.000 0.000 0.297 130 G C 0.042 174.928 174.900 -0.024 0.000 1.344 130 G CA 0.695 45.804 45.100 0.015 0.000 0.851 130 G HN 1.707 nan 8.290 nan 0.000 0.567 131 G N -1.006 107.778 108.800 -0.026 0.000 2.598 131 G HA2 0.116 4.076 3.960 -0.000 0.000 0.244 131 G HA3 0.116 4.076 3.960 -0.000 0.000 0.244 131 G C 1.214 176.061 174.900 -0.089 0.000 1.302 131 G CA 0.593 45.640 45.100 -0.088 0.000 0.903 131 G HN 2.212 nan 8.290 nan 0.000 0.575 132 L N 0.292 121.458 121.223 -0.094 0.000 2.011 132 L HA -0.197 4.143 4.340 -0.000 0.000 0.225 132 L C 3.144 180.000 176.870 -0.024 0.000 1.084 132 L CA 3.535 58.338 54.840 -0.063 0.000 0.791 132 L CB -1.031 41.002 42.059 -0.044 0.000 0.898 132 L HN 0.958 nan 8.230 nan 0.000 0.440 133 V N -1.017 118.882 119.914 -0.025 0.000 2.343 133 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 133 V C 2.480 178.546 176.094 -0.046 0.000 1.051 133 V CA 2.067 64.344 62.300 -0.038 0.000 1.036 133 V CB -0.655 31.086 31.823 -0.137 0.000 0.654 133 V HN 0.585 nan 8.190 nan 0.000 0.451 134 M N 0.817 120.397 119.600 -0.034 0.000 2.229 134 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 134 M C 1.773 178.116 176.300 0.071 0.000 1.063 134 M CA 1.487 56.795 55.300 0.013 0.000 1.114 134 M CB -0.858 31.773 32.600 0.051 0.000 1.387 134 M HN 0.315 nan 8.290 nan 0.000 0.420 135 N N -0.741 117.998 118.700 0.064 0.000 2.166 135 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 135 N C 1.554 177.123 175.510 0.098 0.000 1.019 135 N CA 1.988 55.110 53.050 0.120 0.000 0.856 135 N CB -0.818 37.684 38.487 0.025 0.000 0.993 135 N HN 0.399 nan 8.380 nan 0.000 0.426 136 T N 1.474 116.063 114.554 0.058 0.000 2.737 136 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 136 T C 2.082 176.812 174.700 0.049 0.000 1.038 136 T CA 0.577 62.711 62.100 0.057 0.000 1.144 136 T CB -0.170 68.733 68.868 0.058 0.000 0.866 136 T HN 0.163 nan 8.240 nan 0.000 0.434 137 I N 1.273 121.859 120.570 0.028 0.000 2.226 137 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 137 I C 2.656 178.824 176.117 0.085 0.000 1.100 137 I CA 0.983 62.293 61.300 0.017 0.000 1.374 137 I CB -0.362 37.609 38.000 -0.049 0.000 1.057 137 I HN 0.196 nan 8.210 nan 0.000 0.413 138 S N -0.199 115.567 115.700 0.109 0.000 2.368 138 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 138 S C 2.166 176.804 174.600 0.064 0.000 1.030 138 S CA 1.410 59.688 58.200 0.129 0.000 0.999 138 S CB -0.643 62.646 63.200 0.147 0.000 0.844 138 S HN 0.576 nan 8.310 nan 0.000 0.459 139 C N 1.432 120.752 119.300 0.035 0.000 2.429 139 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 139 C C 2.629 177.633 174.990 0.024 0.000 1.262 139 C CA 0.741 59.745 59.018 -0.025 0.000 1.733 139 C CB -1.299 26.446 27.740 0.007 0.000 2.010 139 C HN 0.410 nan 8.230 nan 0.000 0.483 140 V N 0.663 120.618 119.914 0.068 0.000 2.295 140 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 140 V C 2.173 178.338 176.094 0.119 0.000 1.049 140 V CA 2.604 64.957 62.300 0.088 0.000 1.024 140 V CB -0.866 31.001 31.823 0.074 0.000 0.648 140 V HN 0.593 nan 8.190 nan 0.000 0.447 141 D N -0.038 120.459 120.400 0.161 0.000 2.123 141 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 141 D C 2.034 178.529 176.300 0.325 0.000 0.992 141 D CA 1.512 55.657 54.000 0.242 0.000 0.833 141 D CB -0.147 40.846 40.800 0.322 0.000 0.954 141 D HN 0.383 nan 8.370 nan 0.000 0.455 142 L N -0.118 121.243 121.223 0.230 0.000 2.093 142 L HA -0.056 4.283 4.340 -0.000 0.000 0.208 142 L C 2.588 179.646 176.870 0.312 0.000 1.085 142 L CA 0.998 55.988 54.840 0.250 0.000 0.755 142 L CB -0.496 41.426 42.059 -0.228 0.000 0.904 142 L HN 0.092 nan 8.230 nan 0.000 0.435 143 A N 0.071 122.988 122.820 0.163 0.000 1.972 143 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 143 A C 2.247 179.961 177.584 0.217 0.000 1.169 143 A CA 1.291 53.439 52.037 0.185 0.000 0.635 143 A CB -0.566 18.536 19.000 0.169 0.000 0.810 143 A HN 0.355 nan 8.150 nan 0.000 0.446 144 L N -2.835 118.491 121.223 0.172 0.000 2.056 144 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 144 L C 2.566 179.483 176.870 0.079 0.000 1.078 144 L CA 1.190 56.069 54.840 0.065 0.000 0.749 144 L CB -0.490 41.529 42.059 -0.065 0.000 0.901 144 L HN 0.594 nan 8.230 nan 0.000 0.433 145 W N 0.623 122.041 121.300 0.196 0.000 2.363 145 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 145 W C 2.383 178.944 176.519 0.070 0.000 1.212 145 W CA 1.320 58.769 57.345 0.173 0.000 1.260 145 W CB -0.219 29.356 29.460 0.191 0.000 1.131 145 W HN 0.221 nan 8.180 nan 0.000 0.530 146 D N 0.055 120.685 120.400 0.384 0.000 2.097 146 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 146 D C 2.041 178.441 176.300 0.166 0.000 0.989 146 D CA 1.407 55.545 54.000 0.230 0.000 0.827 146 D CB -0.384 40.633 40.800 0.362 0.000 0.966 146 D HN -0.016 nan 8.370 nan 0.000 0.456 147 L N -0.287 121.056 121.223 0.200 0.000 2.017 147 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 147 L C 2.061 179.039 176.870 0.180 0.000 1.073 147 L CA 1.619 56.563 54.840 0.173 0.000 0.745 147 L CB -1.134 41.021 42.059 0.159 0.000 0.894 147 L HN 0.098 nan 8.230 nan 0.000 0.432 148 F N 0.677 120.623 119.950 -0.006 0.000 2.095 148 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 148 F C 2.220 178.014 175.800 -0.010 0.000 1.104 148 F CA 1.579 59.555 58.000 -0.040 0.000 1.232 148 F CB -1.168 37.753 39.000 -0.132 0.000 0.987 148 F HN 0.152 nan 8.300 nan 0.000 0.475 149 G N -0.164 108.593 108.800 -0.072 0.000 2.408 149 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 149 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 149 G C 1.801 176.618 174.900 -0.138 0.000 1.150 149 G CA 0.684 45.657 45.100 -0.211 0.000 0.776 149 G HN 0.358 nan 8.290 nan 0.000 0.542 150 K N -0.155 120.221 120.400 -0.040 0.000 2.211 150 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 150 K C 2.494 179.090 176.600 -0.006 0.000 1.050 150 K CA 0.615 56.901 56.287 -0.001 0.000 0.945 150 K CB -0.034 32.502 32.500 0.061 0.000 0.732 150 K HN 0.222 nan 8.250 nan 0.000 0.451 151 V N 0.516 120.429 119.914 -0.002 0.000 2.379 151 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 151 V C 2.081 178.146 176.094 -0.048 0.000 1.044 151 V CA 1.306 63.611 62.300 0.009 0.000 1.036 151 V CB -0.027 31.841 31.823 0.075 0.000 0.664 151 V HN 0.050 nan 8.190 nan 0.000 0.453 152 V N 0.247 120.070 119.914 -0.152 0.000 2.667 152 V HA 0.147 4.267 4.120 -0.000 0.000 0.252 152 V C 1.751 177.763 176.094 -0.137 0.000 1.065 152 V CA 1.513 63.696 62.300 -0.195 0.000 1.083 152 V CB -0.725 30.851 31.823 -0.412 0.000 0.692 152 V HN 0.789 nan 8.190 nan 0.000 0.468 153 G N 0.200 108.926 108.800 -0.122 0.000 2.165 153 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 153 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 153 G C -0.315 174.523 174.900 -0.104 0.000 1.035 153 G CA 0.126 45.176 45.100 -0.084 0.000 0.744 153 G HN 0.403 nan 8.290 nan 0.000 0.501 154 L N -0.542 120.592 121.223 -0.149 0.000 2.388 154 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 154 L C -2.364 174.401 176.870 -0.175 0.000 0.998 154 L CA -2.617 52.123 54.840 -0.168 0.000 0.817 154 L CB 2.705 44.642 42.059 -0.203 0.000 1.338 154 L HN -0.133 nan 8.230 nan 0.000 0.414 155 P HA 0.079 nan 4.420 nan 0.000 0.274 155 P C 0.791 177.992 177.300 -0.165 0.000 1.231 155 P CA -0.392 62.651 63.100 -0.096 0.000 0.790 155 P CB 0.947 32.620 31.700 -0.046 0.000 0.951 156 V N 2.121 121.915 119.914 -0.201 0.000 2.392 156 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 156 V C 2.082 178.158 176.094 -0.030 0.000 1.059 156 V CA 2.185 64.340 62.300 -0.242 0.000 1.051 156 V CB -1.715 29.681 31.823 -0.712 0.000 0.658 156 V HN 0.656 nan 8.190 nan 0.000 0.455 157 Y N 1.168 121.569 120.300 0.168 0.000 2.333 157 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 157 Y C 2.172 178.045 175.900 -0.046 0.000 1.144 157 Y CA 1.452 59.544 58.100 -0.013 0.000 1.228 157 Y CB -0.643 37.746 38.460 -0.118 0.000 0.985 157 Y HN 0.140 nan 8.280 nan 0.000 0.542 158 K N 0.577 120.654 120.400 -0.538 0.000 2.167 158 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 158 K C 1.997 178.500 176.600 -0.163 0.000 1.052 158 K CA 1.108 57.156 56.287 -0.399 0.000 0.956 158 K CB -0.149 32.046 32.500 -0.509 0.000 0.735 158 K HN 0.365 nan 8.250 nan 0.000 0.451 159 L N 1.007 122.152 121.223 -0.130 0.000 2.083 159 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 159 L C 2.064 178.955 176.870 0.035 0.000 1.083 159 L CA 1.058 55.887 54.840 -0.019 0.000 0.752 159 L CB -0.357 41.739 42.059 0.062 0.000 0.899 159 L HN 0.175 nan 8.230 nan 0.000 0.433 160 L N -0.666 120.547 121.223 -0.018 0.000 2.465 160 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 160 L C 1.365 178.252 176.870 0.029 0.000 1.145 160 L CA 0.793 55.626 54.840 -0.010 0.000 0.834 160 L CB -0.323 41.689 42.059 -0.078 0.000 0.944 160 L HN 0.525 nan 8.230 nan 0.000 0.451 161 G N -1.111 107.704 108.800 0.024 0.000 2.173 161 G HA2 0.080 4.040 3.960 -0.000 0.000 0.142 161 G HA3 0.080 4.040 3.960 -0.000 0.000 0.142 161 G C 0.501 175.428 174.900 0.046 0.000 1.019 161 G CA -0.342 44.779 45.100 0.036 0.000 0.699 161 G HN 0.691 nan 8.290 nan 0.000 0.495 162 G N -0.696 108.143 108.800 0.065 0.000 2.781 162 G HA2 0.426 4.386 3.960 -0.000 0.000 0.683 162 G HA3 0.426 4.386 3.960 -0.000 0.000 0.683 162 G C 0.402 175.404 174.900 0.170 0.000 1.390 162 G CA 0.743 45.933 45.100 0.150 0.000 0.850 162 G HN 2.106 nan 8.290 nan 0.000 0.557 163 A N -0.705 122.231 122.820 0.192 0.000 2.371 163 A HA 0.722 5.042 4.320 -0.000 0.000 0.257 163 A C 1.594 179.160 177.584 -0.030 0.000 1.089 163 A CA 0.691 52.706 52.037 -0.037 0.000 0.794 163 A CB 0.980 19.846 19.000 -0.224 0.000 1.029 163 A HN 2.355 nan 8.150 nan 0.000 0.488 164 V N -0.882 118.995 119.914 -0.061 0.000 3.427 164 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 164 V C 0.250 176.309 176.094 -0.058 0.000 1.412 164 V CA 0.272 62.551 62.300 -0.035 0.000 1.086 164 V CB -1.565 30.253 31.823 -0.008 0.000 0.964 164 V HN 0.972 nan 8.190 nan 0.000 0.439 165 R N -1.820 118.617 120.500 -0.104 0.000 2.629 165 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 165 R C -1.001 175.186 176.300 -0.188 0.000 1.051 165 R CA -0.567 55.461 56.100 -0.120 0.000 0.895 165 R CB 1.067 31.299 30.300 -0.113 0.000 1.246 165 R HN -0.053 nan 8.270 nan 0.000 0.459 166 D N 0.825 121.109 120.400 -0.194 0.000 2.347 166 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 166 D C -0.212 175.796 176.300 -0.485 0.000 0.985 166 D CA 1.170 54.982 54.000 -0.313 0.000 0.879 166 D CB 0.438 41.102 40.800 -0.226 0.000 0.919 166 D HN 0.632 nan 8.370 nan 0.000 0.526 167 E N -0.472 119.535 120.200 -0.322 0.000 2.390 167 E HA 0.440 4.790 4.350 -0.000 0.000 0.280 167 E C -1.129 175.341 176.600 -0.217 0.000 0.992 167 E CA -0.774 55.454 56.400 -0.286 0.000 0.790 167 E CB 1.366 30.954 29.700 -0.185 0.000 1.248 167 E HN -0.173 nan 8.360 nan 0.000 0.447 168 I N 2.308 122.749 120.570 -0.215 0.000 2.336 168 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 168 I C -0.029 175.924 176.117 -0.272 0.000 0.991 168 I CA -0.667 60.453 61.300 -0.301 0.000 1.227 168 I CB 1.451 39.189 38.000 -0.436 0.000 1.366 168 I HN 0.498 nan 8.210 nan 0.000 0.466 169 Q N 5.822 125.475 119.800 -0.246 0.000 2.230 169 Q HA 0.619 4.959 4.340 -0.000 0.000 0.253 169 Q C -1.574 174.330 176.000 -0.159 0.000 0.919 169 Q CA -0.519 55.228 55.803 -0.094 0.000 0.908 169 Q CB 1.796 30.519 28.738 -0.024 0.000 1.245 169 Q HN 0.398 nan 8.270 nan 0.000 0.437 170 F N 1.354 121.386 119.950 0.136 0.000 2.556 170 F HA 0.485 5.011 4.527 -0.000 0.000 0.327 170 F C -0.564 175.486 175.800 0.417 0.000 1.059 170 F CA -1.071 57.104 58.000 0.291 0.000 0.953 170 F CB 1.472 40.696 39.000 0.373 0.000 1.227 170 F HN 0.624 nan 8.300 nan 0.000 0.478 171 Y N 0.547 121.147 120.300 0.500 0.000 2.528 171 Y HA 0.904 5.454 4.550 -0.000 0.000 0.335 171 Y C -0.988 174.961 175.900 0.081 0.000 1.093 171 Y CA -1.940 56.286 58.100 0.210 0.000 1.134 171 Y CB 0.941 39.456 38.460 0.092 0.000 1.253 171 Y HN 0.676 nan 8.280 nan 0.000 0.478 172 A N 1.503 124.257 122.820 -0.111 0.000 2.342 172 A HA 0.682 5.002 4.320 -0.000 0.000 0.323 172 A C -0.802 176.708 177.584 -0.123 0.000 1.125 172 A CA -0.803 50.958 52.037 -0.460 0.000 0.785 172 A CB 0.731 19.078 19.000 -1.089 0.000 1.221 172 A HN 0.797 nan 8.150 nan 0.000 0.463 173 T N 1.395 115.860 114.554 -0.148 0.000 2.749 173 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 173 T C 0.361 174.838 174.700 -0.371 0.000 0.970 173 T CA 0.469 62.525 62.100 -0.072 0.000 0.980 173 T CB 1.171 70.085 68.868 0.077 0.000 0.924 173 T HN 1.623 nan 8.240 nan 0.000 0.456 174 G N 0.809 109.239 108.800 -0.616 0.000 2.315 174 G HA2 0.486 4.445 3.960 -0.000 0.000 0.294 174 G HA3 0.486 4.445 3.960 -0.000 0.000 0.294 174 G C 0.232 174.635 174.900 -0.829 0.000 1.300 174 G CA -0.168 44.065 45.100 -1.444 0.000 0.843 174 G HN 0.631 nan 8.290 nan 0.000 0.527 175 A N -0.748 121.599 122.820 -0.789 0.000 2.208 175 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 175 A C 1.127 178.624 177.584 -0.146 0.000 1.161 175 A CA 0.887 52.794 52.037 -0.217 0.000 0.782 175 A CB -0.069 18.940 19.000 0.016 0.000 0.816 175 A HN 0.279 nan 8.150 nan 0.000 0.477 176 R N -0.552 119.822 120.500 -0.210 0.000 2.724 176 R HA 0.255 4.595 4.340 -0.000 0.000 0.284 176 R C -2.539 173.718 176.300 -0.072 0.000 1.481 176 R CA -1.968 54.065 56.100 -0.113 0.000 1.652 176 R CB 0.128 30.366 30.300 -0.103 0.000 1.175 176 R HN 0.144 nan 8.270 nan 0.000 0.613 177 P HA -0.183 nan 4.420 nan 0.000 0.218 177 P C 0.902 178.199 177.300 -0.004 0.000 1.148 177 P CA 1.293 64.472 63.100 0.132 0.000 0.822 177 P CB 0.343 32.175 31.700 0.220 0.000 0.784 178 D N -0.229 120.122 120.400 -0.082 0.000 2.117 178 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 178 D C 1.895 178.097 176.300 -0.163 0.000 0.987 178 D CA 1.249 55.144 54.000 -0.175 0.000 0.829 178 D CB -1.261 39.471 40.800 -0.113 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.268 121.437 121.223 -0.090 0.000 2.156 179 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 179 L C 2.772 179.636 176.870 -0.009 0.000 1.095 179 L CA 0.941 55.748 54.840 -0.055 0.000 0.770 179 L CB -0.465 41.571 42.059 -0.038 0.000 0.914 179 L HN 0.068 nan 8.230 nan 0.000 0.439 180 A N 0.217 123.052 122.820 0.026 0.000 1.930 180 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 180 A C 2.409 180.131 177.584 0.230 0.000 1.175 180 A CA 1.694 53.861 52.037 0.217 0.000 0.627 180 A CB -0.359 18.752 19.000 0.186 0.000 0.815 180 A HN 0.310 nan 8.150 nan 0.000 0.443 181 K N 0.067 120.355 120.400 -0.186 0.000 2.057 181 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 181 K C 1.786 178.282 176.600 -0.173 0.000 1.049 181 K CA 1.622 57.642 56.287 -0.446 0.000 0.931 181 K CB -0.187 31.678 32.500 -1.057 0.000 0.714 181 K HN 0.639 nan 8.250 nan 0.000 0.440 182 E N 0.212 120.328 120.200 -0.140 0.000 2.153 182 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 182 E C 1.914 178.476 176.600 -0.062 0.000 0.988 182 E CA 1.253 57.597 56.400 -0.094 0.000 0.811 182 E CB -0.099 29.554 29.700 -0.078 0.000 0.746 182 E HN 0.405 nan 8.360 nan 0.000 0.466 183 M N -0.696 118.898 119.600 -0.011 0.000 2.557 183 M HA 0.027 4.506 4.480 -0.000 0.000 0.259 183 M C 1.272 177.455 176.300 -0.194 0.000 1.086 183 M CA 1.028 56.295 55.300 -0.054 0.000 1.096 183 M CB 0.465 33.113 32.600 0.080 0.000 1.424 183 M HN 0.361 nan 8.290 nan 0.000 0.488 184 G N -0.109 108.620 108.800 -0.118 0.000 2.179 184 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 184 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 184 G C -0.007 174.807 174.900 -0.142 0.000 0.990 184 G CA -0.696 44.307 45.100 -0.161 0.000 0.646 184 G HN 0.306 nan 8.290 nan 0.000 0.517 185 F N 0.700 120.697 119.950 0.078 0.000 2.485 185 F HA 0.450 4.977 4.527 -0.000 0.000 0.327 185 F C 2.195 178.089 175.800 0.156 0.000 1.203 185 F CA 0.178 58.257 58.000 0.131 0.000 1.295 185 F CB 0.493 39.607 39.000 0.189 0.000 1.191 185 F HN 0.134 nan 8.300 nan 0.000 0.588 186 I N -1.111 119.536 120.570 0.128 0.000 3.728 186 I HA 0.466 4.636 4.170 -0.000 0.000 0.307 186 I C 0.629 176.254 176.117 -0.819 0.000 1.276 186 I CA 0.423 61.527 61.300 -0.327 0.000 1.285 186 I CB -0.488 37.120 38.000 -0.653 0.000 1.038 186 I HN 0.477 nan 8.210 nan 0.000 0.445 187 G N 0.010 108.357 108.800 -0.754 0.000 2.506 187 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 187 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 187 G C -1.500 172.996 174.900 -0.674 0.000 1.425 187 G CA -0.244 44.051 45.100 -1.341 0.000 0.788 187 G HN 0.257 nan 8.290 nan 0.000 0.490 188 G N -0.293 108.187 108.800 -0.534 0.000 2.707 188 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 188 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 188 G C -1.104 173.714 174.900 -0.137 0.000 1.442 188 G CA -0.571 44.484 45.100 -0.075 0.000 1.009 188 G HN 0.555 nan 8.290 nan 0.000 0.515 189 K N 2.813 123.174 120.400 -0.066 0.000 2.265 189 K HA 0.622 4.942 4.320 -0.000 0.000 0.267 189 K C -0.095 176.486 176.600 -0.031 0.000 0.994 189 K CA -0.565 55.659 56.287 -0.106 0.000 0.860 189 K CB 0.943 33.439 32.500 -0.006 0.000 1.099 189 K HN 0.455 nan 8.250 nan 0.000 0.448 190 M N 5.567 125.152 119.600 -0.025 0.000 2.537 190 M HA 0.444 4.924 4.480 -0.000 0.000 0.324 190 M C -2.215 174.131 176.300 0.076 0.000 1.187 190 M CA -2.164 53.146 55.300 0.017 0.000 0.993 190 M CB 1.865 34.487 32.600 0.036 0.000 1.666 190 M HN 0.465 nan 8.290 nan 0.000 0.461 191 P HA 0.206 nan 4.420 nan 0.000 0.284 191 P C -0.928 176.304 177.300 -0.114 0.000 1.258 191 P CA -0.413 62.723 63.100 0.060 0.000 0.824 191 P CB 0.843 32.607 31.700 0.107 0.000 1.038 192 T N -1.046 113.489 114.554 -0.031 0.000 2.904 192 T HA 0.235 4.585 4.350 -0.000 0.000 0.290 192 T C 0.872 175.445 174.700 -0.212 0.000 1.018 192 T CA -0.280 61.822 62.100 0.004 0.000 1.075 192 T CB 0.409 69.378 68.868 0.169 0.000 0.986 192 T HN 0.420 nan 8.240 nan 0.000 0.523 193 H N -0.103 118.967 119.070 0.001 0.000 2.874 193 H HA 0.212 4.768 4.556 -0.000 0.000 0.264 193 H C -0.543 174.438 175.328 -0.578 0.000 1.007 193 H CA -0.237 55.633 56.048 -0.297 0.000 1.207 193 H CB 0.428 29.870 29.762 -0.534 0.000 1.487 193 H HN 0.624 nan 8.280 nan 0.000 0.505 194 W N 0.373 121.841 121.300 0.280 0.000 2.799 194 W HA 0.574 5.234 4.660 -0.000 0.000 0.349 194 W C 0.424 176.952 176.519 0.015 0.000 1.100 194 W CA -0.834 56.608 57.345 0.162 0.000 1.174 194 W CB 1.314 30.859 29.460 0.143 0.000 1.427 194 W HN -0.033 nan 8.180 nan 0.000 0.547 195 G N -0.109 108.622 108.800 -0.116 0.000 3.105 195 G HA2 0.492 4.451 3.960 -0.000 0.000 0.277 195 G HA3 0.492 4.451 3.960 -0.000 0.000 0.277 195 G C -2.444 171.805 174.900 -1.085 0.000 1.375 195 G CA -1.353 43.420 45.100 -0.545 0.000 0.962 195 G HN 0.135 nan 8.290 nan 0.000 0.541 196 P HA -0.217 nan 4.420 nan 0.000 0.218 196 P C 1.539 178.679 177.300 -0.266 0.000 1.154 196 P CA 1.966 64.645 63.100 -0.703 0.000 0.872 196 P CB -0.096 31.433 31.700 -0.284 0.000 0.790 197 H N -1.841 117.139 119.070 -0.150 0.000 2.518 197 H HA -0.014 4.542 4.556 -0.000 0.000 0.289 197 H C 0.778 176.122 175.328 0.026 0.000 1.051 197 H CA 1.050 57.070 56.048 -0.046 0.000 1.280 197 H CB -0.976 28.756 29.762 -0.050 0.000 1.380 197 H HN 0.217 nan 8.280 nan 0.000 0.566 198 D N 0.970 121.205 120.400 -0.276 0.000 2.350 198 D HA 0.105 4.745 4.640 -0.000 0.000 0.213 198 D C 1.555 177.871 176.300 0.027 0.000 1.031 198 D CA 0.815 54.778 54.000 -0.063 0.000 0.861 198 D CB 0.430 41.235 40.800 0.008 0.000 0.926 198 D HN 0.567 nan 8.370 nan 0.000 0.520 199 G N 2.207 111.063 108.800 0.093 0.000 2.594 199 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.297 199 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.297 199 G C 0.714 175.716 174.900 0.169 0.000 1.273 199 G CA 0.481 45.681 45.100 0.167 0.000 0.974 199 G HN 0.155 nan 8.290 nan 0.000 0.552 200 D N 0.615 121.057 120.400 0.070 0.000 2.178 200 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 200 D C 2.779 179.071 176.300 -0.014 0.000 0.980 200 D CA 1.880 55.892 54.000 0.020 0.000 0.842 200 D CB -0.512 40.289 40.800 0.002 0.000 0.948 200 D HN 0.699 nan 8.370 nan 0.000 0.472 201 A N 1.190 123.982 122.820 -0.046 0.000 1.902 201 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 201 A C 2.424 179.885 177.584 -0.205 0.000 1.181 201 A CA 1.994 53.948 52.037 -0.138 0.000 0.623 201 A CB -1.023 17.867 19.000 -0.183 0.000 0.818 201 A HN 0.303 nan 8.150 nan 0.000 0.443 202 G N -0.016 108.720 108.800 -0.107 0.000 2.418 202 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 202 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 202 G C 1.529 176.517 174.900 0.147 0.000 1.158 202 G CA 1.091 46.193 45.100 0.002 0.000 0.771 202 G HN 0.472 nan 8.290 nan 0.000 0.545 203 I N 0.190 120.825 120.570 0.109 0.000 2.179 203 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 203 I C 2.839 178.972 176.117 0.027 0.000 1.088 203 I CA 1.273 62.576 61.300 0.006 0.000 1.357 203 I CB -0.251 37.679 38.000 -0.117 0.000 1.051 203 I HN 0.142 nan 8.210 nan 0.000 0.409 204 R N 1.603 122.099 120.500 -0.007 0.000 2.083 204 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 204 R C 2.241 178.540 176.300 -0.002 0.000 1.137 204 R CA 1.706 57.802 56.100 -0.007 0.000 0.951 204 R CB -0.077 30.199 30.300 -0.041 0.000 0.851 204 R HN 0.285 nan 8.270 nan 0.000 0.434 205 K N -0.014 120.357 120.400 -0.049 0.000 2.025 205 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 205 K C 1.817 178.516 176.600 0.165 0.000 1.049 205 K CA 1.616 57.899 56.287 -0.007 0.000 0.933 205 K CB -0.080 32.281 32.500 -0.231 0.000 0.714 205 K HN 0.247 nan 8.250 nan 0.000 0.438 206 D N 0.521 121.081 120.400 0.267 0.000 2.144 206 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 206 D C 1.793 178.186 176.300 0.155 0.000 0.978 206 D CA 0.997 55.168 54.000 0.285 0.000 0.833 206 D CB -0.012 40.990 40.800 0.336 0.000 0.961 206 D HN 0.186 nan 8.370 nan 0.000 0.470 207 A N 1.056 123.947 122.820 0.119 0.000 1.930 207 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 207 A C 2.304 179.885 177.584 -0.005 0.000 1.175 207 A CA 1.857 53.956 52.037 0.104 0.000 0.627 207 A CB -0.484 18.608 19.000 0.154 0.000 0.815 207 A HN 0.222 nan 8.150 nan 0.000 0.443 208 A N -0.523 122.296 122.820 -0.002 0.000 1.930 208 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 208 A C 2.239 179.768 177.584 -0.092 0.000 1.175 208 A CA 1.770 53.766 52.037 -0.068 0.000 0.627 208 A CB -0.530 18.458 19.000 -0.021 0.000 0.815 208 A HN 0.633 nan 8.150 nan 0.000 0.443 209 M N -0.286 119.309 119.600 -0.008 0.000 2.117 209 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 209 M C 1.828 178.097 176.300 -0.051 0.000 1.065 209 M CA 1.946 57.252 55.300 0.010 0.000 1.114 209 M CB -0.193 32.473 32.600 0.110 0.000 1.361 209 M HN 0.197 nan 8.290 nan 0.000 0.408 210 V N 0.882 120.749 119.914 -0.078 0.000 2.307 210 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 210 V C 2.738 178.637 176.094 -0.326 0.000 1.045 210 V CA 1.831 64.058 62.300 -0.123 0.000 1.024 210 V CB -1.426 30.371 31.823 -0.042 0.000 0.651 210 V HN 0.656 nan 8.190 nan 0.000 0.449 211 A N 0.274 122.693 122.820 -0.668 0.000 1.908 211 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 211 A C 2.036 179.370 177.584 -0.415 0.000 1.181 211 A CA 2.362 53.782 52.037 -1.029 0.000 0.627 211 A CB -0.778 17.508 19.000 -1.190 0.000 0.818 211 A HN 0.631 nan 8.150 nan 0.000 0.445 212 D N -1.132 119.117 120.400 -0.252 0.000 2.104 212 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 212 D C 1.918 178.164 176.300 -0.091 0.000 0.994 212 D CA 1.666 55.588 54.000 -0.130 0.000 0.830 212 D CB -0.137 40.613 40.800 -0.083 0.000 0.959 212 D HN 0.255 nan 8.370 nan 0.000 0.452 213 M N -0.085 119.468 119.600 -0.078 0.000 2.229 213 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 213 M C 2.203 178.502 176.300 -0.001 0.000 1.063 213 M CA 0.839 56.124 55.300 -0.026 0.000 1.114 213 M CB -0.789 31.817 32.600 0.010 0.000 1.387 213 M HN 0.051 nan 8.290 nan 0.000 0.420 214 R N 1.020 121.504 120.500 -0.026 0.000 2.092 214 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 214 R C 2.002 178.317 176.300 0.025 0.000 1.119 214 R CA 1.486 57.605 56.100 0.032 0.000 0.970 214 R CB -0.554 29.774 30.300 0.047 0.000 0.864 214 R HN 0.274 nan 8.270 nan 0.000 0.440 215 E N 0.966 121.156 120.200 -0.017 0.000 2.072 215 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 215 E C 1.327 177.919 176.600 -0.014 0.000 0.985 215 E CA 1.459 57.854 56.400 -0.008 0.000 0.801 215 E CB 0.063 29.747 29.700 -0.026 0.000 0.750 215 E HN 0.416 nan 8.360 nan 0.000 0.452 216 K N -0.689 119.693 120.400 -0.030 0.000 2.167 216 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 216 K C 2.183 178.741 176.600 -0.071 0.000 1.052 216 K CA 1.130 57.388 56.287 -0.048 0.000 0.956 216 K CB 0.094 32.560 32.500 -0.058 0.000 0.735 216 K HN 0.168 nan 8.250 nan 0.000 0.451 217 C N 0.249 119.518 119.300 -0.051 0.000 2.780 217 C HA 0.303 4.762 4.460 -0.000 0.000 0.267 217 C C 1.027 176.014 174.990 -0.004 0.000 1.266 217 C CA -0.054 58.906 59.018 -0.095 0.000 1.709 217 C CB -0.752 26.968 27.740 -0.033 0.000 1.975 217 C HN 0.700 nan 8.230 nan 0.000 0.582 218 G N 1.845 110.667 108.800 0.038 0.000 2.756 218 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.678 218 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.678 218 G C -1.725 173.242 174.900 0.113 0.000 1.349 218 G CA -0.056 45.080 45.100 0.061 0.000 0.847 218 G HN 0.040 nan 8.290 nan 0.000 0.548 219 P HA 0.076 nan 4.420 nan 0.000 0.221 219 P C 0.680 178.067 177.300 0.146 0.000 1.155 219 P CA 1.585 64.754 63.100 0.116 0.000 0.812 219 P CB 0.212 31.964 31.700 0.086 0.000 0.801 220 D N -0.951 119.537 120.400 0.147 0.000 2.333 220 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 220 D C 0.475 176.883 176.300 0.179 0.000 0.984 220 D CA 0.071 54.169 54.000 0.164 0.000 0.873 220 D CB -0.463 40.402 40.800 0.108 0.000 0.935 220 D HN 0.152 nan 8.370 nan 0.000 0.521 221 F N 2.279 122.239 119.950 0.016 0.000 2.506 221 F HA 0.118 4.645 4.527 -0.000 0.000 0.371 221 F C 0.020 175.872 175.800 0.086 0.000 1.078 221 F CA -1.163 56.809 58.000 -0.047 0.000 1.195 221 F CB 0.355 39.334 39.000 -0.034 0.000 1.099 221 F HN -0.172 nan 8.300 nan 0.000 0.548 222 W N 7.537 128.490 121.300 -0.577 0.000 2.158 222 W HA 0.394 5.054 4.660 -0.000 0.000 0.339 222 W C -0.742 175.426 176.519 -0.584 0.000 1.294 222 W CA -1.041 55.994 57.345 -0.517 0.000 1.231 222 W CB -0.070 29.053 29.460 -0.562 0.000 1.143 222 W HN 0.330 nan 8.180 nan 0.000 0.571 223 L N 3.715 124.839 121.223 -0.166 0.000 2.385 223 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 223 L C -0.466 176.194 176.870 -0.349 0.000 0.990 223 L CA -0.979 53.741 54.840 -0.199 0.000 0.821 223 L CB 1.543 43.575 42.059 -0.046 0.000 1.279 223 L HN 0.224 nan 8.230 nan 0.000 0.412 224 M N 3.676 123.011 119.600 -0.441 0.000 2.631 224 M HA 0.606 5.086 4.480 -0.000 0.000 0.288 224 M C -1.128 174.992 176.300 -0.300 0.000 1.260 224 M CA -0.131 54.799 55.300 -0.617 0.000 0.842 224 M CB 2.431 34.194 32.600 -1.394 0.000 1.743 224 M HN 0.279 nan 8.290 nan 0.000 0.461 225 L N 0.874 121.989 121.223 -0.180 0.000 2.362 225 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 225 L C -1.072 175.876 176.870 0.129 0.000 0.998 225 L CA -0.664 54.183 54.840 0.012 0.000 0.820 225 L CB 1.818 43.918 42.059 0.069 0.000 1.270 225 L HN 0.632 nan 8.230 nan 0.000 0.415 226 D N 1.868 122.380 120.400 0.187 0.000 2.256 226 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 226 D C -0.073 176.402 176.300 0.292 0.000 1.062 226 D CA -0.410 53.770 54.000 0.300 0.000 0.832 226 D CB 1.937 42.942 40.800 0.343 0.000 1.135 226 D HN 0.567 nan 8.370 nan 0.000 0.484 227 C N 3.093 122.589 119.300 0.326 0.000 3.038 227 C HA 0.143 4.602 4.460 -0.000 0.000 0.279 227 C C 0.560 175.774 174.990 0.374 0.000 1.276 227 C CA -0.894 58.307 59.018 0.305 0.000 1.697 227 C CB -2.009 25.891 27.740 0.266 0.000 2.032 227 C HN 0.881 nan 8.230 nan 0.000 0.636 228 W N 2.121 123.542 121.300 0.201 0.000 7.479 228 W HA -0.309 4.351 4.660 -0.000 0.000 0.423 228 W C 0.921 177.507 176.519 0.112 0.000 1.709 228 W CA 0.942 58.401 57.345 0.190 0.000 1.205 228 W CB -1.423 28.136 29.460 0.166 0.000 2.942 228 W HN 0.612 nan 8.180 nan 0.000 1.617 229 M N -0.538 119.082 119.600 0.034 0.000 2.797 229 M HA -0.400 4.080 4.480 -0.000 0.000 0.171 229 M C 1.518 177.802 176.300 -0.026 0.000 0.647 229 M CA 1.635 56.884 55.300 -0.085 0.000 0.598 229 M CB -2.175 30.209 32.600 -0.361 0.000 2.180 229 M HN 0.426 nan 8.290 nan 0.000 0.429 230 S N -1.565 114.189 115.700 0.089 0.000 2.603 230 S HA 0.143 4.613 4.470 -0.000 0.000 0.220 230 S C 0.621 175.238 174.600 0.029 0.000 0.967 230 S CA 0.125 58.372 58.200 0.080 0.000 0.920 230 S CB 0.280 63.572 63.200 0.154 0.000 0.773 230 S HN 0.716 nan 8.310 nan 0.000 0.529 231 Q N 0.709 120.531 119.800 0.038 0.000 2.852 231 Q HA 0.590 4.930 4.340 -0.000 0.000 0.262 231 Q C -1.411 174.592 176.000 0.006 0.000 1.051 231 Q CA -1.049 54.778 55.803 0.039 0.000 0.894 231 Q CB 0.708 29.567 28.738 0.202 0.000 1.381 231 Q HN 0.505 nan 8.270 nan 0.000 0.501 232 D N -1.944 118.486 120.400 0.050 0.000 2.566 232 D HA 0.284 4.924 4.640 -0.000 0.000 0.254 232 D C 0.343 176.665 176.300 0.037 0.000 1.090 232 D CA -0.775 53.231 54.000 0.011 0.000 1.034 232 D CB 0.638 41.448 40.800 0.016 0.000 1.434 232 D HN 0.160 nan 8.370 nan 0.000 0.509 233 V N 0.156 120.070 119.914 0.000 0.000 2.343 233 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 233 V C 2.165 178.291 176.094 0.052 0.000 1.051 233 V CA 2.335 64.641 62.300 0.010 0.000 1.036 233 V CB -1.139 30.679 31.823 -0.008 0.000 0.654 233 V HN 0.707 nan 8.190 nan 0.000 0.451 234 N N -0.453 118.285 118.700 0.063 0.000 2.084 234 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 234 N C 1.862 177.431 175.510 0.098 0.000 1.030 234 N CA 1.840 54.931 53.050 0.069 0.000 0.849 234 N CB -0.400 38.126 38.487 0.065 0.000 1.012 234 N HN 0.534 nan 8.380 nan 0.000 0.423 235 Y N 0.602 120.917 120.300 0.025 0.000 2.145 235 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 235 Y C 2.285 178.220 175.900 0.058 0.000 1.145 235 Y CA 1.868 59.992 58.100 0.040 0.000 1.148 235 Y CB -0.723 37.760 38.460 0.039 0.000 0.981 235 Y HN 0.199 nan 8.280 nan 0.000 0.507 236 A N -0.978 121.941 122.820 0.165 0.000 1.933 236 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 236 A C 2.224 179.838 177.584 0.050 0.000 1.175 236 A CA 2.256 54.356 52.037 0.105 0.000 0.628 236 A CB -1.292 17.777 19.000 0.116 0.000 0.814 236 A HN 0.503 nan 8.150 nan 0.000 0.444 237 T N -0.020 114.572 114.554 0.063 0.000 2.708 237 T HA -0.128 4.221 4.350 -0.000 0.000 0.266 237 T C 1.933 176.710 174.700 0.130 0.000 1.037 237 T CA 1.764 63.934 62.100 0.117 0.000 1.146 237 T CB -0.191 68.737 68.868 0.100 0.000 0.865 237 T HN 0.563 nan 8.240 nan 0.000 0.435 238 K N 0.458 120.858 120.400 0.001 0.000 2.057 238 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 238 K C 2.177 178.738 176.600 -0.064 0.000 1.049 238 K CA 0.861 57.121 56.287 -0.046 0.000 0.931 238 K CB -0.330 32.090 32.500 -0.134 0.000 0.714 238 K HN 0.122 nan 8.250 nan 0.000 0.440 239 L N 1.041 122.165 121.223 -0.165 0.000 2.056 239 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 239 L C 2.178 179.045 176.870 -0.004 0.000 1.078 239 L CA 1.665 56.435 54.840 -0.118 0.000 0.749 239 L CB -0.653 41.314 42.059 -0.153 0.000 0.901 239 L HN 0.119 nan 8.230 nan 0.000 0.433 240 A N -1.348 121.479 122.820 0.011 0.000 1.883 240 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 240 A C 2.261 179.797 177.584 -0.080 0.000 1.186 240 A CA 1.827 53.852 52.037 -0.020 0.000 0.624 240 A CB -1.019 17.959 19.000 -0.036 0.000 0.822 240 A HN 0.664 nan 8.150 nan 0.000 0.444 241 H N -0.749 118.310 119.070 -0.018 0.000 2.423 241 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 241 H C 2.459 177.766 175.328 -0.036 0.000 1.075 241 H CA 1.285 57.315 56.048 -0.029 0.000 1.342 241 H CB -0.177 29.566 29.762 -0.033 0.000 1.395 241 H HN 0.546 nan 8.280 nan 0.000 0.530 242 A N 0.126 122.994 122.820 0.081 0.000 2.067 242 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 242 A C 2.408 180.048 177.584 0.093 0.000 1.158 242 A CA 1.056 53.132 52.037 0.064 0.000 0.661 242 A CB -0.532 18.502 19.000 0.057 0.000 0.801 242 A HN 0.445 nan 8.150 nan 0.000 0.452 243 C N -1.388 117.964 119.300 0.088 0.000 2.799 243 C HA 0.446 4.906 4.460 -0.000 0.000 0.267 243 C C 2.908 177.914 174.990 0.028 0.000 1.257 243 C CA -0.233 58.892 59.018 0.178 0.000 1.702 243 C CB -0.960 26.874 27.740 0.156 0.000 1.934 243 C HN 0.710 nan 8.230 nan 0.000 0.594 244 A N 2.423 125.190 122.820 -0.089 0.000 1.940 244 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 244 A C 0.046 177.493 177.584 -0.229 0.000 1.176 244 A CA 1.690 53.644 52.037 -0.139 0.000 0.631 244 A CB -1.654 17.259 19.000 -0.145 0.000 0.814 244 A HN 0.440 nan 8.150 nan 0.000 0.446 245 P HA -0.093 nan 4.420 nan 0.000 0.223 245 P C 0.238 177.135 177.300 -0.673 0.000 1.144 245 P CA 0.835 63.557 63.100 -0.630 0.000 0.783 245 P CB -0.101 31.046 31.700 -0.922 0.000 0.771 246 F N -2.428 117.520 119.950 -0.004 0.000 2.639 246 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 246 F C 0.716 176.511 175.800 -0.009 0.000 1.097 246 F CA -0.817 57.183 58.000 0.000 0.000 1.294 246 F CB -1.290 37.713 39.000 0.005 0.000 1.027 246 F HN -0.175 nan 8.300 nan 0.000 0.550 247 N N 1.488 120.213 118.700 0.041 0.000 2.725 247 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 247 N C -0.407 175.107 175.510 0.007 0.000 1.031 247 N CA 0.040 53.098 53.050 0.013 0.000 0.720 247 N CB -1.264 37.237 38.487 0.023 0.000 0.930 247 N HN 0.302 nan 8.380 nan 0.000 0.543 248 L N 0.692 121.924 121.223 0.015 0.000 2.513 248 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 248 L C 1.663 178.480 176.870 -0.089 0.000 1.187 248 L CA 0.790 55.611 54.840 -0.032 0.000 0.895 248 L CB 0.428 42.486 42.059 -0.001 0.000 1.147 248 L HN 0.319 nan 8.230 nan 0.000 0.483 249 K N 4.255 124.542 120.400 -0.189 0.000 2.057 249 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 249 K C -0.519 176.093 176.600 0.020 0.000 1.050 249 K CA 1.570 57.736 56.287 -0.201 0.000 0.935 249 K CB 0.132 32.367 32.500 -0.442 0.000 0.715 249 K HN 0.770 nan 8.250 nan 0.000 0.439 250 W N -0.950 120.274 121.300 -0.126 0.000 3.146 250 W HA 0.448 5.108 4.660 -0.000 0.000 0.319 250 W C -2.015 174.495 176.519 -0.015 0.000 1.258 250 W CA -1.269 56.033 57.345 -0.071 0.000 1.189 250 W CB 0.367 29.782 29.460 -0.074 0.000 1.412 250 W HN -0.199 nan 8.180 nan 0.000 0.567 251 I N 2.620 123.431 120.570 0.403 0.000 2.418 251 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 251 I C -0.685 175.695 176.117 0.439 0.000 1.008 251 I CA -0.677 60.811 61.300 0.313 0.000 1.104 251 I CB 1.419 39.532 38.000 0.188 0.000 1.264 251 I HN 0.686 nan 8.210 nan 0.000 0.438 252 E N 6.614 127.099 120.200 0.475 0.000 2.191 252 E HA 0.174 4.523 4.350 -0.000 0.000 0.274 252 E C -0.227 176.595 176.600 0.369 0.000 0.948 252 E CA -0.496 56.169 56.400 0.442 0.000 0.802 252 E CB 1.152 31.205 29.700 0.588 0.000 1.137 252 E HN 0.670 nan 8.360 nan 0.000 0.397 253 E N 2.863 123.275 120.200 0.353 0.000 2.183 253 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 253 E C -0.039 176.753 176.600 0.321 0.000 1.364 253 E CA 0.190 56.815 56.400 0.375 0.000 0.700 253 E CB -1.289 28.602 29.700 0.319 0.000 1.106 253 E HN 0.681 nan 8.360 nan 0.000 0.347 254 C N 0.391 119.874 119.300 0.305 0.000 2.432 254 C HA 0.032 4.492 4.460 -0.000 0.000 0.280 254 C C 1.179 176.180 174.990 0.018 0.000 1.353 254 C CA 0.326 59.439 59.018 0.158 0.000 1.766 254 C CB -0.657 27.154 27.740 0.118 0.000 1.924 254 C HN 0.371 nan 8.230 nan 0.000 0.509 255 L N -0.686 120.477 121.223 -0.100 0.000 2.323 255 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 255 L C -2.635 174.186 176.870 -0.082 0.000 1.012 255 L CA -2.166 52.534 54.840 -0.233 0.000 0.820 255 L CB 0.675 42.347 42.059 -0.644 0.000 1.334 255 L HN -0.367 nan 8.230 nan 0.000 0.427 256 P HA 0.018 nan 4.420 nan 0.000 0.267 256 P C -1.905 175.320 177.300 -0.125 0.000 1.200 256 P CA -0.825 62.169 63.100 -0.178 0.000 0.772 256 P CB 0.141 31.723 31.700 -0.196 0.000 0.855 257 P HA -0.221 nan 4.420 nan 0.000 0.217 257 P C 0.760 177.772 177.300 -0.479 0.000 1.148 257 P CA 1.846 64.695 63.100 -0.418 0.000 0.828 257 P CB 0.001 31.233 31.700 -0.781 0.000 0.783 258 Q N -0.302 119.263 119.800 -0.392 0.000 2.436 258 Q HA -0.039 4.301 4.340 -0.000 0.000 0.209 258 Q C 1.344 177.110 176.000 -0.390 0.000 0.965 258 Q CA 0.676 56.233 55.803 -0.411 0.000 0.910 258 Q CB -0.679 27.948 28.738 -0.185 0.000 0.980 258 Q HN 0.471 nan 8.270 nan 0.000 0.491 259 Q N 0.267 119.913 119.800 -0.255 0.000 3.141 259 Q HA 0.010 4.350 4.340 -0.000 0.000 0.304 259 Q C -0.128 175.882 176.000 0.016 0.000 1.305 259 Q CA -0.181 55.546 55.803 -0.125 0.000 0.929 259 Q CB -0.057 28.582 28.738 -0.165 0.000 1.701 259 Q HN 0.446 nan 8.270 nan 0.000 0.483 260 Y N 0.401 120.808 120.300 0.178 0.000 2.181 260 Y HA -0.258 4.291 4.550 -0.000 0.000 0.288 260 Y C 1.822 177.807 175.900 0.141 0.000 1.146 260 Y CA 1.330 59.545 58.100 0.191 0.000 1.164 260 Y CB 0.045 38.559 38.460 0.092 0.000 0.982 260 Y HN 0.365 nan 8.280 nan 0.000 0.515 261 E N -0.475 119.868 120.200 0.237 0.000 2.110 261 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 261 E C 2.533 179.188 176.600 0.091 0.000 0.988 261 E CA 1.215 57.697 56.400 0.136 0.000 0.804 261 E CB -0.726 29.028 29.700 0.091 0.000 0.745 261 E HN 0.494 nan 8.360 nan 0.000 0.458 262 G N -0.449 108.375 108.800 0.041 0.000 2.408 262 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 262 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 262 G C 1.212 176.090 174.900 -0.038 0.000 1.150 262 G CA 0.530 45.603 45.100 -0.045 0.000 0.776 262 G HN 0.260 nan 8.290 nan 0.000 0.542 263 Y N 0.329 120.657 120.300 0.046 0.000 2.224 263 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 263 Y C 3.000 178.929 175.900 0.049 0.000 1.146 263 Y CA 1.522 59.651 58.100 0.049 0.000 1.182 263 Y CB -0.034 38.458 38.460 0.054 0.000 0.983 263 Y HN 0.100 nan 8.280 nan 0.000 0.524 264 R N 0.782 121.408 120.500 0.209 0.000 2.083 264 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 264 R C 2.204 178.559 176.300 0.093 0.000 1.137 264 R CA 2.041 58.218 56.100 0.128 0.000 0.951 264 R CB -0.318 30.042 30.300 0.101 0.000 0.851 264 R HN 0.424 nan 8.270 nan 0.000 0.434 265 E N 0.103 120.348 120.200 0.075 0.000 2.072 265 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 265 E C 2.014 178.649 176.600 0.059 0.000 0.985 265 E CA 1.147 57.579 56.400 0.053 0.000 0.801 265 E CB -0.086 29.634 29.700 0.034 0.000 0.750 265 E HN 0.305 nan 8.360 nan 0.000 0.452 266 L N 1.603 122.863 121.223 0.062 0.000 2.046 266 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 266 L C 2.284 179.210 176.870 0.092 0.000 1.077 266 L CA 2.005 56.888 54.840 0.071 0.000 0.747 266 L CB -0.538 41.556 42.059 0.059 0.000 0.896 266 L HN -0.010 nan 8.230 nan 0.000 0.432 267 K N 0.037 120.501 120.400 0.107 0.000 2.057 267 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 267 K C 2.201 178.839 176.600 0.063 0.000 1.049 267 K CA 1.700 58.040 56.287 0.087 0.000 0.931 267 K CB -0.270 32.280 32.500 0.084 0.000 0.714 267 K HN 0.333 nan 8.250 nan 0.000 0.440 268 R N -0.020 120.517 120.500 0.061 0.000 2.120 268 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 268 R C 1.873 178.210 176.300 0.062 0.000 1.123 268 R CA 1.752 57.883 56.100 0.051 0.000 0.975 268 R CB -0.361 29.966 30.300 0.045 0.000 0.866 268 R HN 0.425 nan 8.270 nan 0.000 0.446 269 N N 0.267 119.013 118.700 0.077 0.000 2.463 269 N HA 0.053 4.793 4.740 -0.000 0.000 0.181 269 N C -0.024 175.585 175.510 0.164 0.000 1.078 269 N CA -0.298 52.822 53.050 0.116 0.000 0.902 269 N CB 0.300 38.852 38.487 0.108 0.000 0.970 269 N HN 0.139 nan 8.380 nan 0.000 0.451 270 A N 2.261 125.130 122.820 0.080 0.000 2.483 270 A HA 0.211 4.531 4.320 -0.000 0.000 0.238 270 A C -2.110 175.427 177.584 -0.078 0.000 1.070 270 A CA -0.814 51.221 52.037 -0.003 0.000 0.770 270 A CB -0.067 18.937 19.000 0.006 0.000 1.008 270 A HN 0.000 nan 8.150 nan 0.000 0.497 271 P HA 0.249 nan 4.420 nan 0.000 0.269 271 P C -0.128 177.110 177.300 -0.104 0.000 1.209 271 P CA 0.385 63.315 63.100 -0.284 0.000 0.776 271 P CB 0.518 31.969 31.700 -0.416 0.000 0.876 272 A N 2.844 125.634 122.820 -0.051 0.000 2.566 272 A HA 0.374 4.694 4.320 -0.000 0.000 0.245 272 A C 1.616 179.177 177.584 -0.038 0.000 1.056 272 A CA 0.880 52.900 52.037 -0.028 0.000 0.757 272 A CB -1.476 17.516 19.000 -0.013 0.000 0.979 272 A HN 0.887 nan 8.150 nan 0.000 0.508 273 G N 1.385 110.167 108.800 -0.030 0.000 2.234 273 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 273 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 273 G C 0.405 175.283 174.900 -0.035 0.000 0.987 273 G CA 0.568 45.648 45.100 -0.032 0.000 0.625 273 G HN 1.114 nan 8.290 nan 0.000 0.532 274 M N 1.737 121.314 119.600 -0.038 0.000 2.180 274 M HA 0.684 5.164 4.480 -0.000 0.000 0.358 274 M C 0.664 176.971 176.300 0.013 0.000 1.233 274 M CA -0.291 54.996 55.300 -0.022 0.000 1.114 274 M CB 0.446 33.016 32.600 -0.050 0.000 1.594 274 M HN 0.245 nan 8.290 nan 0.000 0.467 275 M N 3.776 123.412 119.600 0.060 0.000 2.342 275 M HA 0.455 4.935 4.480 -0.000 0.000 0.332 275 M C -0.945 175.423 176.300 0.113 0.000 1.166 275 M CA -0.822 54.518 55.300 0.067 0.000 1.086 275 M CB 1.627 34.256 32.600 0.049 0.000 1.541 275 M HN 0.391 nan 8.290 nan 0.000 0.462 276 V N 1.137 121.089 119.914 0.063 0.000 2.487 276 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 276 V C 0.002 176.100 176.094 0.008 0.000 1.028 276 V CA -0.546 61.815 62.300 0.101 0.000 0.860 276 V CB 1.781 33.681 31.823 0.128 0.000 0.991 276 V HN 1.019 nan 8.190 nan 0.000 0.427 277 T N 1.113 115.671 114.554 0.007 0.000 2.887 277 T HA 0.900 5.250 4.350 -0.000 0.000 0.292 277 T C -0.507 174.163 174.700 -0.050 0.000 1.087 277 T CA -0.549 61.474 62.100 -0.130 0.000 1.009 277 T CB 2.211 70.845 68.868 -0.389 0.000 1.203 277 T HN 0.868 nan 8.240 nan 0.000 0.518 278 S N -1.648 113.978 115.700 -0.123 0.000 2.660 278 S HA 0.653 5.122 4.470 -0.000 0.000 0.264 278 S C 0.375 174.947 174.600 -0.047 0.000 1.131 278 S CA 0.483 58.630 58.200 -0.089 0.000 0.846 278 S CB 0.732 63.664 63.200 -0.446 0.000 1.151 278 S HN 2.459 nan 8.310 nan 0.000 0.486 279 G N 1.217 110.066 108.800 0.082 0.000 2.336 279 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.194 279 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.194 279 G C 0.652 175.768 174.900 0.360 0.000 0.999 279 G CA 0.992 46.215 45.100 0.205 0.000 0.669 279 G HN 1.023 nan 8.290 nan 0.000 0.482 280 E N 0.102 120.437 120.200 0.225 0.000 2.265 280 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 280 E C 1.567 178.206 176.600 0.065 0.000 0.996 280 E CA 1.420 57.871 56.400 0.084 0.000 0.832 280 E CB -0.318 29.299 29.700 -0.139 0.000 0.756 280 E HN 0.679 nan 8.360 nan 0.000 0.491 281 H N -1.052 118.151 119.070 0.223 0.000 2.586 281 H HA 0.233 4.789 4.556 -0.000 0.000 0.273 281 H C -0.345 174.962 175.328 -0.036 0.000 0.997 281 H CA -0.198 55.897 56.048 0.078 0.000 1.177 281 H CB 0.291 29.970 29.762 -0.138 0.000 1.471 281 H HN 0.172 nan 8.280 nan 0.000 0.538 282 H N -0.498 118.627 119.070 0.092 0.000 2.547 282 H HA 0.506 5.061 4.556 -0.000 0.000 0.362 282 H C 0.691 176.124 175.328 0.175 0.000 1.181 282 H CA 0.459 56.465 56.048 -0.069 0.000 1.376 282 H CB 1.300 30.693 29.762 -0.614 0.000 1.488 282 H HN 0.385 nan 8.280 nan 0.000 0.583 283 G N -0.345 108.618 108.800 0.271 0.000 2.696 283 G HA2 0.528 4.488 3.960 -0.000 0.000 0.295 283 G HA3 0.528 4.488 3.960 -0.000 0.000 0.295 283 G C -1.029 174.061 174.900 0.316 0.000 1.398 283 G CA -0.394 44.919 45.100 0.355 0.000 0.920 283 G HN 1.088 nan 8.290 nan 0.000 0.492 284 T N -1.445 113.302 114.554 0.322 0.000 0.541 284 T HA -0.185 4.165 4.350 -0.000 0.000 0.774 284 T C 0.717 175.612 174.700 0.326 0.000 0.992 284 T CA 0.416 62.661 62.100 0.242 0.000 4.077 284 T CB -0.871 68.081 68.868 0.140 0.000 2.303 284 T HN 1.794 nan 8.240 nan 0.000 0.398 285 L N 2.095 123.450 121.223 0.220 0.000 2.042 285 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 285 L C 2.757 179.733 176.870 0.178 0.000 1.076 285 L CA 2.427 57.381 54.840 0.190 0.000 0.749 285 L CB -0.981 41.137 42.059 0.098 0.000 0.893 285 L HN 0.874 nan 8.230 nan 0.000 0.432 286 Q N -0.878 118.991 119.800 0.116 0.000 2.124 286 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 286 Q C 2.400 178.419 176.000 0.032 0.000 0.977 286 Q CA 1.861 57.698 55.803 0.056 0.000 0.850 286 Q CB -0.534 28.223 28.738 0.031 0.000 0.901 286 Q HN 0.490 nan 8.270 nan 0.000 0.429 287 S N -0.272 115.474 115.700 0.076 0.000 2.368 287 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 287 S C 1.411 175.937 174.600 -0.123 0.000 1.030 287 S CA 0.913 59.125 58.200 0.019 0.000 0.999 287 S CB -0.281 62.975 63.200 0.093 0.000 0.844 287 S HN 0.328 nan 8.310 nan 0.000 0.459 288 F N 1.739 121.691 119.950 0.002 0.000 2.365 288 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 288 F C 2.522 178.262 175.800 -0.101 0.000 1.090 288 F CA 0.610 58.571 58.000 -0.066 0.000 1.408 288 F CB -0.159 38.813 39.000 -0.047 0.000 1.060 288 F HN 0.057 nan 8.300 nan 0.000 0.534 289 R N 0.476 121.001 120.500 0.043 0.000 2.066 289 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 289 R C 1.827 178.056 176.300 -0.117 0.000 1.131 289 R CA 2.092 58.176 56.100 -0.027 0.000 0.955 289 R CB -0.995 29.289 30.300 -0.028 0.000 0.851 289 R HN 0.160 nan 8.270 nan 0.000 0.432 290 T N 2.307 116.728 114.554 -0.222 0.000 2.777 290 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 290 T C 1.769 176.239 174.700 -0.383 0.000 1.040 290 T CA 1.214 63.068 62.100 -0.411 0.000 1.141 290 T CB -0.273 68.130 68.868 -0.775 0.000 0.868 290 T HN 0.144 nan 8.240 nan 0.000 0.444 291 L N 1.611 122.653 121.223 -0.302 0.000 2.046 291 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 291 L C 2.614 179.404 176.870 -0.134 0.000 1.077 291 L CA 1.879 56.615 54.840 -0.174 0.000 0.747 291 L CB -1.125 40.672 42.059 -0.437 0.000 0.896 291 L HN 0.223 nan 8.230 nan 0.000 0.432 292 A N -0.852 121.907 122.820 -0.102 0.000 1.940 292 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 292 A C 2.121 179.668 177.584 -0.061 0.000 1.176 292 A CA 1.820 53.818 52.037 -0.065 0.000 0.631 292 A CB -0.670 18.308 19.000 -0.037 0.000 0.814 292 A HN 0.631 nan 8.150 nan 0.000 0.446 293 E N -0.437 119.721 120.200 -0.071 0.000 2.472 293 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 293 E C 1.820 178.403 176.600 -0.028 0.000 1.046 293 E CA 1.075 57.443 56.400 -0.054 0.000 0.871 293 E CB -0.258 29.401 29.700 -0.069 0.000 0.806 293 E HN 0.878 nan 8.360 nan 0.000 0.533 294 T N -3.126 111.419 114.554 -0.014 0.000 3.085 294 T HA 0.082 4.431 4.350 -0.000 0.000 0.263 294 T C 1.633 176.351 174.700 0.030 0.000 1.127 294 T CA 0.621 62.744 62.100 0.040 0.000 1.103 294 T CB 0.255 69.185 68.868 0.104 0.000 0.921 294 T HN 0.252 nan 8.240 nan 0.000 0.510 295 G N 2.006 110.804 108.800 -0.002 0.000 2.175 295 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 295 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 295 G C 0.149 175.043 174.900 -0.010 0.000 0.982 295 G CA -0.092 45.005 45.100 -0.004 0.000 0.641 295 G HN 1.091 nan 8.290 nan 0.000 0.527 296 I N -1.910 118.646 120.570 -0.024 0.000 2.892 296 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 296 I C 1.173 177.250 176.117 -0.067 0.000 1.205 296 I CA 0.108 61.382 61.300 -0.042 0.000 1.409 296 I CB 0.432 38.370 38.000 -0.103 0.000 1.367 296 I HN -0.013 nan 8.210 nan 0.000 0.597 297 D N 4.482 124.837 120.400 -0.074 0.000 2.123 297 D HA 0.083 4.723 4.640 -0.000 0.000 0.200 297 D C 0.529 176.747 176.300 -0.137 0.000 0.976 297 D CA 1.712 55.657 54.000 -0.093 0.000 0.831 297 D CB 0.258 41.007 40.800 -0.085 0.000 0.974 297 D HN 0.473 nan 8.370 nan 0.000 0.469 298 I N 0.806 121.261 120.570 -0.191 0.000 2.533 298 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 298 I C -0.446 175.560 176.117 -0.185 0.000 1.056 298 I CA -0.503 60.662 61.300 -0.226 0.000 1.057 298 I CB 2.426 40.203 38.000 -0.373 0.000 1.240 298 I HN -0.288 nan 8.210 nan 0.000 0.423 299 M N 5.410 124.940 119.600 -0.116 0.000 2.264 299 M HA 0.364 4.844 4.480 -0.000 0.000 0.352 299 M C -0.548 175.755 176.300 0.005 0.000 1.173 299 M CA -0.283 55.008 55.300 -0.015 0.000 1.075 299 M CB 1.342 34.000 32.600 0.097 0.000 1.621 299 M HN 0.493 nan 8.290 nan 0.000 0.457 300 Q N 3.677 123.530 119.800 0.088 0.000 2.773 300 Q HA 0.304 4.644 4.340 -0.000 0.000 0.373 300 Q C -2.398 173.710 176.000 0.180 0.000 0.940 300 Q CA -1.752 54.114 55.803 0.106 0.000 1.015 300 Q CB 0.496 29.303 28.738 0.116 0.000 1.349 300 Q HN 0.351 nan 8.270 nan 0.000 0.413 301 P HA -0.065 nan 4.420 nan 0.000 0.272 301 P C -0.610 176.740 177.300 0.084 0.000 1.223 301 P CA 0.044 63.244 63.100 0.168 0.000 0.784 301 P CB 1.126 32.724 31.700 -0.170 0.000 0.923 302 D N 1.695 122.128 120.400 0.054 0.000 2.232 302 D HA 0.070 4.710 4.640 -0.000 0.000 0.242 302 D C 1.304 177.585 176.300 -0.032 0.000 1.093 302 D CA -0.535 53.394 54.000 -0.119 0.000 0.845 302 D CB 1.525 41.914 40.800 -0.686 0.000 1.124 302 D HN -0.037 nan 8.370 nan 0.000 0.467 303 V N 3.873 123.780 119.914 -0.010 0.000 2.469 303 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 303 V C 2.209 178.317 176.094 0.025 0.000 1.064 303 V CA 2.033 64.347 62.300 0.024 0.000 1.066 303 V CB -0.501 31.347 31.823 0.042 0.000 0.667 303 V HN 0.745 nan 8.190 nan 0.000 0.461 304 G N -2.406 106.383 108.800 -0.018 0.000 2.985 304 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.209 304 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.209 304 G C 0.861 175.992 174.900 0.386 0.000 1.165 304 G CA -0.011 45.125 45.100 0.060 0.000 0.776 304 G HN 0.561 nan 8.290 nan 0.000 0.541 305 W N -0.937 120.421 121.300 0.097 0.000 2.942 305 W HA 0.194 4.854 4.660 -0.000 0.000 0.260 305 W C 2.150 178.739 176.519 0.117 0.000 1.101 305 W CA -0.530 56.873 57.345 0.097 0.000 1.436 305 W CB -1.139 28.376 29.460 0.091 0.000 0.883 305 W HN 0.246 nan 8.180 nan 0.000 0.646 306 C N -0.212 119.295 119.300 0.344 0.000 2.539 306 C HA 0.614 5.074 4.460 -0.000 0.000 0.268 306 C C 1.872 177.009 174.990 0.244 0.000 1.395 306 C CA 0.949 60.152 59.018 0.307 0.000 1.757 306 C CB -0.771 27.091 27.740 0.204 0.000 1.851 306 C HN 0.507 nan 8.230 nan 0.000 0.545 307 G N -0.944 107.990 108.800 0.224 0.000 2.425 307 G HA2 0.450 4.410 3.960 -0.000 0.000 0.177 307 G HA3 0.450 4.410 3.960 -0.000 0.000 0.177 307 G C 0.673 175.754 174.900 0.303 0.000 0.999 307 G CA 0.394 45.652 45.100 0.264 0.000 0.723 307 G HN 2.239 nan 8.290 nan 0.000 0.491 308 G N -1.054 107.855 108.800 0.182 0.000 2.483 308 G HA2 0.214 4.174 3.960 -0.000 0.000 0.521 308 G HA3 0.214 4.174 3.960 -0.000 0.000 0.521 308 G C 0.556 175.504 174.900 0.080 0.000 1.278 308 G CA 0.083 45.265 45.100 0.137 0.000 0.965 308 G HN 1.494 nan 8.290 nan 0.000 0.504 309 L N 0.121 121.396 121.223 0.087 0.000 2.083 309 L HA 0.106 4.446 4.340 -0.000 0.000 0.209 309 L C 2.938 179.785 176.870 -0.039 0.000 1.083 309 L CA 3.540 58.375 54.840 -0.008 0.000 0.752 309 L CB -1.031 40.934 42.059 -0.157 0.000 0.899 309 L HN 0.828 nan 8.230 nan 0.000 0.433 310 T N -0.938 113.637 114.554 0.035 0.000 2.720 310 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 310 T C 1.698 176.329 174.700 -0.115 0.000 1.037 310 T CA 2.044 64.127 62.100 -0.028 0.000 1.144 310 T CB -0.466 68.238 68.868 -0.273 0.000 0.864 310 T HN 0.465 nan 8.240 nan 0.000 0.444 311 T N 1.972 116.454 114.554 -0.120 0.000 2.896 311 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 311 T C 1.882 176.537 174.700 -0.075 0.000 1.050 311 T CA 0.527 62.608 62.100 -0.031 0.000 1.140 311 T CB -0.380 68.539 68.868 0.085 0.000 0.877 311 T HN 0.133 nan 8.240 nan 0.000 0.457 312 L N 1.685 122.874 121.223 -0.057 0.000 2.012 312 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 312 L C 2.364 179.199 176.870 -0.059 0.000 1.073 312 L CA 1.612 56.413 54.840 -0.066 0.000 0.748 312 L CB -0.821 41.264 42.059 0.043 0.000 0.891 312 L HN 0.067 nan 8.230 nan 0.000 0.431 313 V N -0.105 119.824 119.914 0.025 0.000 2.490 313 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 313 V C 2.491 178.503 176.094 -0.136 0.000 1.061 313 V CA 2.053 64.365 62.300 0.018 0.000 1.064 313 V CB -0.725 31.146 31.823 0.081 0.000 0.670 313 V HN 0.544 nan 8.190 nan 0.000 0.461 314 E N -0.059 120.079 120.200 -0.103 0.000 2.072 314 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 314 E C 2.193 178.695 176.600 -0.164 0.000 0.982 314 E CA 1.264 57.602 56.400 -0.103 0.000 0.803 314 E CB -0.175 29.496 29.700 -0.048 0.000 0.755 314 E HN 0.548 nan 8.360 nan 0.000 0.453 315 I N 1.448 121.883 120.570 -0.225 0.000 2.286 315 I HA -0.265 3.904 4.170 -0.000 0.000 0.248 315 I C 2.576 178.503 176.117 -0.316 0.000 1.115 315 I CA 0.907 62.030 61.300 -0.295 0.000 1.392 315 I CB -0.321 37.364 38.000 -0.525 0.000 1.065 315 I HN 0.074 nan 8.210 nan 0.000 0.418 316 A N 0.816 123.369 122.820 -0.444 0.000 1.902 316 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 316 A C 2.556 179.886 177.584 -0.423 0.000 1.181 316 A CA 1.905 53.567 52.037 -0.626 0.000 0.623 316 A CB -0.813 17.319 19.000 -1.447 0.000 0.818 316 A HN 0.431 nan 8.150 nan 0.000 0.443 317 A N -0.535 122.091 122.820 -0.324 0.000 1.933 317 A HA -0.000 4.319 4.320 -0.000 0.000 0.218 317 A C 2.111 179.607 177.584 -0.147 0.000 1.175 317 A CA 1.711 53.629 52.037 -0.198 0.000 0.628 317 A CB -0.592 18.327 19.000 -0.135 0.000 0.814 317 A HN 0.708 nan 8.150 nan 0.000 0.444 318 L N -0.009 121.131 121.223 -0.138 0.000 1.994 318 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 318 L C 2.627 179.438 176.870 -0.099 0.000 1.071 318 L CA 2.392 57.175 54.840 -0.094 0.000 0.745 318 L CB -1.144 40.873 42.059 -0.069 0.000 0.892 318 L HN 0.337 nan 8.230 nan 0.000 0.431 319 A N -0.522 122.220 122.820 -0.131 0.000 1.877 319 A HA -0.279 4.041 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 2.062 54.025 52.037 -0.123 0.000 0.620 319 A CB -0.699 18.207 19.000 -0.157 0.000 0.822 319 A HN 0.535 nan 8.150 nan 0.000 0.443 320 K N 0.351 120.667 120.400 -0.140 0.000 2.097 320 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 320 K C 2.213 178.765 176.600 -0.080 0.000 1.049 320 K CA 1.732 57.952 56.287 -0.113 0.000 0.933 320 K CB -0.202 32.221 32.500 -0.128 0.000 0.717 320 K HN 0.618 nan 8.250 nan 0.000 0.442 321 S N 0.162 115.816 115.700 -0.077 0.000 2.442 321 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 321 S C 1.627 176.199 174.600 -0.048 0.000 1.007 321 S CA 0.722 58.888 58.200 -0.056 0.000 0.965 321 S CB -0.146 63.023 63.200 -0.052 0.000 0.773 321 S HN 0.356 nan 8.310 nan 0.000 0.504 322 R N 0.155 120.623 120.500 -0.054 0.000 2.397 322 R HA 0.344 4.684 4.340 -0.000 0.000 0.241 322 R C 1.398 177.670 176.300 -0.046 0.000 0.914 322 R CA 0.379 56.452 56.100 -0.047 0.000 1.071 322 R CB 0.270 30.541 30.300 -0.048 0.000 1.116 322 R HN 0.524 nan 8.270 nan 0.000 0.524 323 G N 1.358 110.127 108.800 -0.052 0.000 2.143 323 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 323 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 323 G C -0.049 174.816 174.900 -0.058 0.000 0.981 323 G CA -0.047 45.024 45.100 -0.048 0.000 0.665 323 G HN 0.324 nan 8.290 nan 0.000 0.528 324 Q N -0.760 118.997 119.800 -0.072 0.000 2.256 324 Q HA 0.744 5.084 4.340 -0.000 0.000 0.232 324 Q C 0.567 176.503 176.000 -0.108 0.000 0.965 324 Q CA -0.483 55.269 55.803 -0.085 0.000 0.908 324 Q CB 1.274 29.961 28.738 -0.085 0.000 1.209 324 Q HN 0.394 nan 8.270 nan 0.000 0.489 325 L N 0.632 121.779 121.223 -0.126 0.000 2.344 325 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 325 L C -0.684 176.078 176.870 -0.181 0.000 1.035 325 L CA -1.010 53.734 54.840 -0.159 0.000 0.807 325 L CB 1.655 43.605 42.059 -0.182 0.000 1.237 325 L HN 0.297 nan 8.230 nan 0.000 0.442 326 V N 3.079 122.878 119.914 -0.191 0.000 2.483 326 V HA 0.524 4.643 4.120 -0.000 0.000 0.297 326 V C -0.869 175.135 176.094 -0.151 0.000 1.027 326 V CA -0.285 61.914 62.300 -0.168 0.000 0.855 326 V CB 1.919 33.624 31.823 -0.197 0.000 0.995 326 V HN 0.426 nan 8.190 nan 0.000 0.424 327 V N 8.910 128.743 119.914 -0.135 0.000 2.380 327 V HA 0.401 4.521 4.120 -0.000 0.000 0.272 327 V C -2.360 173.755 176.094 0.035 0.000 1.011 327 V CA -1.640 60.607 62.300 -0.090 0.000 0.826 327 V CB 1.425 33.163 31.823 -0.141 0.000 1.040 327 V HN 0.775 nan 8.190 nan 0.000 0.441 328 P HA -0.011 nan 4.420 nan 0.000 0.267 328 P C -0.285 177.085 177.300 0.117 0.000 1.201 328 P CA 0.123 63.272 63.100 0.083 0.000 0.775 328 P CB 0.293 32.037 31.700 0.072 0.000 0.854 329 H N 2.491 121.552 119.070 -0.015 0.000 2.782 329 H HA 0.224 4.780 4.556 -0.000 0.000 0.285 329 H C 1.308 176.534 175.328 -0.171 0.000 1.093 329 H CA 0.806 56.808 56.048 -0.076 0.000 1.410 329 H CB -0.356 29.319 29.762 -0.146 0.000 1.439 329 H HN 0.705 nan 8.280 nan 0.000 0.469 330 G N 4.224 112.731 108.800 -0.487 0.000 2.690 330 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.334 330 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.334 330 G C 0.762 175.577 174.900 -0.141 0.000 1.250 330 G CA 1.697 46.539 45.100 -0.429 0.000 0.994 330 G HN 1.165 nan 8.290 nan 0.000 0.549 331 S N -1.515 114.184 115.700 -0.001 0.000 2.929 331 S HA -0.232 4.238 4.470 -0.000 0.000 0.271 331 S C 1.682 176.306 174.600 0.040 0.000 1.295 331 S CA 2.015 60.327 58.200 0.186 0.000 1.277 331 S CB -1.746 61.538 63.200 0.140 0.000 1.557 331 S HN 2.692 nan 8.310 nan 0.000 0.666 332 S N -0.321 115.200 115.700 -0.299 0.000 3.687 332 S HA -0.373 4.097 4.470 -0.000 0.000 0.619 332 S C 1.542 175.612 174.600 -0.883 0.000 2.483 332 S CA 3.431 61.355 58.200 -0.460 0.000 4.088 332 S CB -1.269 61.795 63.200 -0.228 0.000 0.326 332 S HN 1.801 nan 8.310 nan 0.000 0.982 333 V N 0.019 119.608 119.914 -0.542 0.000 2.546 333 V HA -0.128 3.992 4.120 -0.000 0.000 0.254 333 V C 1.927 177.846 176.094 -0.292 0.000 1.076 333 V CA 2.702 64.826 62.300 -0.293 0.000 1.087 333 V CB -1.640 30.104 31.823 -0.133 0.000 0.674 333 V HN 0.739 nan 8.190 nan 0.000 0.470 334 Y N 1.159 121.295 120.300 -0.274 0.000 2.352 334 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 334 Y C 3.085 178.909 175.900 -0.127 0.000 1.136 334 Y CA 1.417 59.231 58.100 -0.477 0.000 1.227 334 Y CB -0.850 37.321 38.460 -0.481 0.000 0.991 334 Y HN 0.392 nan 8.280 nan 0.000 0.545 335 S N -1.407 114.277 115.700 -0.026 0.000 2.412 335 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 335 S C 1.843 176.479 174.600 0.060 0.000 1.048 335 S CA 0.479 58.687 58.200 0.013 0.000 0.954 335 S CB -0.292 62.912 63.200 0.006 0.000 0.840 335 S HN 0.422 nan 8.310 nan 0.000 0.503 336 H N 1.659 120.783 119.070 0.091 0.000 2.289 336 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 336 H C 2.083 177.372 175.328 -0.065 0.000 1.095 336 H CA 2.093 58.154 56.048 0.023 0.000 1.256 336 H CB -1.288 28.515 29.762 0.068 0.000 1.359 336 H HN 0.585 nan 8.280 nan 0.000 0.487 337 H N -0.122 119.046 119.070 0.164 0.000 2.456 337 H HA 0.013 4.569 4.556 -0.000 0.000 0.296 337 H C 2.091 177.374 175.328 -0.075 0.000 1.079 337 H CA 0.918 57.032 56.048 0.110 0.000 1.322 337 H CB 0.192 30.081 29.762 0.212 0.000 1.388 337 H HN 0.402 nan 8.280 nan 0.000 0.538 338 A N 0.744 123.517 122.820 -0.078 0.000 1.862 338 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 338 A C 2.651 179.564 177.584 -1.118 0.000 1.220 338 A CA 1.144 52.881 52.037 -0.500 0.000 0.616 338 A CB -0.849 17.961 19.000 -0.317 0.000 0.878 338 A HN 0.258 nan 8.150 nan 0.000 0.453 339 V N -1.358 118.133 119.914 -0.705 0.000 2.594 339 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 339 V C 2.118 177.974 176.094 -0.397 0.000 1.069 339 V CA 1.898 63.860 62.300 -0.564 0.000 1.082 339 V CB -0.825 30.907 31.823 -0.152 0.000 0.680 339 V HN 0.465 nan 8.190 nan 0.000 0.469 340 I N 1.989 122.349 120.570 -0.350 0.000 2.916 340 I HA -0.142 4.028 4.170 -0.000 0.000 0.267 340 I C 2.171 178.136 176.117 -0.253 0.000 1.263 340 I CA 1.685 62.801 61.300 -0.306 0.000 1.471 340 I CB -0.024 37.730 38.000 -0.410 0.000 1.089 340 I HN 0.667 nan 8.210 nan 0.000 0.468 341 T N -2.685 111.689 114.554 -0.301 0.000 3.054 341 T HA 0.162 4.512 4.350 -0.000 0.000 0.255 341 T C 0.287 175.012 174.700 0.043 0.000 1.035 341 T CA -0.334 61.683 62.100 -0.137 0.000 0.941 341 T CB -0.230 68.569 68.868 -0.115 0.000 1.026 341 T HN -0.041 nan 8.240 nan 0.000 0.533 342 F N 3.547 123.460 119.950 -0.062 0.000 2.411 342 F HA 0.409 4.935 4.527 -0.000 0.000 0.355 342 F C 1.921 177.676 175.800 -0.074 0.000 1.117 342 F CA -1.704 56.254 58.000 -0.069 0.000 1.139 342 F CB 1.155 40.103 39.000 -0.087 0.000 1.120 342 F HN 0.156 nan 8.300 nan 0.000 0.493 343 T N -1.855 112.775 114.554 0.127 0.000 2.962 343 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 343 T C 0.989 175.699 174.700 0.016 0.000 1.088 343 T CA 1.119 63.246 62.100 0.045 0.000 1.127 343 T CB -0.328 68.554 68.868 0.022 0.000 0.883 343 T HN 0.496 nan 8.240 nan 0.000 0.493 344 N N 0.748 119.449 118.700 0.001 0.000 2.327 344 N HA 0.076 4.816 4.740 -0.000 0.000 0.231 344 N C -0.633 174.828 175.510 -0.082 0.000 1.130 344 N CA -0.339 52.677 53.050 -0.056 0.000 0.845 344 N CB 0.109 38.535 38.487 -0.102 0.000 1.073 344 N HN 0.230 nan 8.380 nan 0.000 0.496 345 T N 2.171 116.704 114.554 -0.036 0.000 3.410 345 T HA 0.254 4.604 4.350 -0.000 0.000 0.328 345 T C -1.942 172.668 174.700 -0.150 0.000 1.567 345 T CA -0.908 61.123 62.100 -0.116 0.000 1.626 345 T CB 1.937 70.828 68.868 0.040 0.000 0.939 345 T HN 0.092 nan 8.240 nan 0.000 0.656 346 P HA 0.021 nan 4.420 nan 0.000 0.226 346 P C 0.004 177.384 177.300 0.134 0.000 1.153 346 P CA 0.672 63.776 63.100 0.007 0.000 0.777 346 P CB -0.095 31.691 31.700 0.144 0.000 0.794 347 F N -3.383 116.623 119.950 0.093 0.000 2.713 347 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 347 F C -0.798 175.032 175.800 0.049 0.000 1.141 347 F CA -1.309 56.738 58.000 0.078 0.000 0.939 347 F CB 0.519 39.703 39.000 0.307 0.000 1.325 347 F HN -0.442 nan 8.300 nan 0.000 0.453 348 S N -0.589 115.184 115.700 0.122 0.000 2.704 348 S HA 0.503 4.972 4.470 -0.000 0.000 0.296 348 S C -1.633 173.044 174.600 0.129 0.000 1.138 348 S CA -0.929 57.280 58.200 0.016 0.000 0.875 348 S CB 2.179 65.177 63.200 -0.337 0.000 1.151 348 S HN 0.821 nan 8.310 nan 0.000 0.500 349 E N 0.397 120.641 120.200 0.072 0.000 2.191 349 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 349 E C -1.823 174.853 176.600 0.126 0.000 0.948 349 E CA -0.501 55.711 56.400 -0.313 0.000 0.802 349 E CB 0.895 30.384 29.700 -0.352 0.000 1.137 349 E HN 0.454 nan 8.360 nan 0.000 0.397 350 F N 5.947 125.790 119.950 -0.178 0.000 2.445 350 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 350 F C -1.612 174.029 175.800 -0.265 0.000 1.125 350 F CA -1.093 56.792 58.000 -0.192 0.000 0.983 350 F CB 1.005 39.870 39.000 -0.223 0.000 1.198 350 F HN 0.403 nan 8.300 nan 0.000 0.436 351 L N 7.519 128.303 121.223 -0.733 0.000 2.268 351 L HA 0.381 4.720 4.340 -0.000 0.000 0.289 351 L C -0.329 176.237 176.870 -0.507 0.000 1.064 351 L CA -0.371 54.176 54.840 -0.488 0.000 0.824 351 L CB 0.374 42.144 42.059 -0.482 0.000 1.202 351 L HN 0.521 nan 8.230 nan 0.000 0.433 352 M N 4.335 123.804 119.600 -0.219 0.000 2.409 352 M HA -0.024 4.456 4.480 -0.000 0.000 0.376 352 M C 1.269 177.774 176.300 0.341 0.000 1.631 352 M CA 0.684 55.996 55.300 0.020 0.000 0.987 352 M CB -0.033 32.556 32.600 -0.018 0.000 2.090 352 M HN 0.790 nan 8.290 nan 0.000 0.474 353 T N -1.287 113.388 114.554 0.202 0.000 3.044 353 T HA 0.053 4.402 4.350 -0.000 0.000 0.250 353 T C 0.939 175.868 174.700 0.382 0.000 1.081 353 T CA -0.087 62.203 62.100 0.316 0.000 1.040 353 T CB 0.146 69.111 68.868 0.162 0.000 0.962 353 T HN 0.593 nan 8.240 nan 0.000 0.506 354 S N 2.792 118.647 115.700 0.258 0.000 2.516 354 S HA 0.195 4.664 4.470 -0.000 0.000 0.282 354 S C -1.493 173.106 174.600 -0.001 0.000 1.286 354 S CA -1.213 57.070 58.200 0.137 0.000 1.066 354 S CB 0.900 64.172 63.200 0.120 0.000 0.884 354 S HN 0.026 nan 8.310 nan 0.000 0.491 355 P HA -0.132 nan 4.420 nan 0.000 0.216 355 P C 0.405 177.637 177.300 -0.114 0.000 1.154 355 P CA 1.381 64.170 63.100 -0.519 0.000 0.865 355 P CB 0.019 31.594 31.700 -0.208 0.000 0.789 356 D N -3.222 117.172 120.400 -0.010 0.000 2.462 356 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 356 D C -0.164 176.125 176.300 -0.018 0.000 1.173 356 D CA -0.674 53.342 54.000 0.026 0.000 0.831 356 D CB -1.359 39.449 40.800 0.013 0.000 1.001 356 D HN 0.050 nan 8.370 nan 0.000 0.499 357 C N 0.871 120.151 119.300 -0.033 0.000 4.274 357 C HA -0.157 4.303 4.460 -0.000 0.000 0.297 357 C C 1.873 176.840 174.990 -0.039 0.000 1.446 357 C CA 0.965 59.921 59.018 -0.103 0.000 2.016 357 C CB -3.249 24.305 27.740 -0.310 0.000 1.273 357 C HN 0.628 nan 8.230 nan 0.000 0.782 358 S N -1.529 114.172 115.700 0.002 0.000 2.512 358 S HA 0.298 4.768 4.470 -0.000 0.000 0.216 358 S C 0.445 175.064 174.600 0.032 0.000 1.006 358 S CA 0.784 58.990 58.200 0.010 0.000 0.915 358 S CB 0.388 63.590 63.200 0.004 0.000 0.824 358 S HN 1.098 nan 8.310 nan 0.000 0.497 359 T N -0.834 113.754 114.554 0.057 0.000 2.887 359 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 359 T C -0.377 174.394 174.700 0.118 0.000 1.087 359 T CA -0.987 61.154 62.100 0.068 0.000 1.009 359 T CB 1.129 70.031 68.868 0.058 0.000 1.203 359 T HN 0.113 nan 8.240 nan 0.000 0.518 360 L N 1.329 122.606 121.223 0.091 0.000 2.934 360 L HA 0.370 4.710 4.340 -0.000 0.000 0.233 360 L C 1.232 178.209 176.870 0.179 0.000 1.358 360 L CA -0.655 54.251 54.840 0.110 0.000 1.233 360 L CB -0.375 41.648 42.059 -0.061 0.000 1.594 360 L HN 0.576 nan 8.230 nan 0.000 0.439 361 R N 1.895 122.525 120.500 0.217 0.000 2.538 361 R HA 0.116 4.456 4.340 -0.000 0.000 0.282 361 R C -2.173 174.287 176.300 0.266 0.000 1.009 361 R CA -1.254 54.961 56.100 0.192 0.000 1.063 361 R CB 0.488 30.889 30.300 0.169 0.000 0.945 361 R HN 0.016 nan 8.270 nan 0.000 0.414 362 P HA -0.098 nan 4.420 nan 0.000 0.266 362 P C -0.223 177.155 177.300 0.130 0.000 1.193 362 P CA 0.104 63.329 63.100 0.208 0.000 0.770 362 P CB 0.636 32.429 31.700 0.156 0.000 0.836 363 Q N 2.247 122.068 119.800 0.036 0.000 2.112 363 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 363 Q C 0.467 176.303 176.000 -0.273 0.000 0.987 363 Q CA 2.090 57.718 55.803 -0.292 0.000 0.858 363 Q CB -0.407 28.039 28.738 -0.487 0.000 0.905 363 Q HN 0.437 nan 8.270 nan 0.000 0.420 364 F N 0.219 120.209 119.950 0.067 0.000 2.791 364 F HA 0.275 4.802 4.527 -0.000 0.000 0.308 364 F C -0.399 175.434 175.800 0.056 0.000 1.138 364 F CA -1.352 56.671 58.000 0.037 0.000 1.294 364 F CB -0.217 38.812 39.000 0.048 0.000 0.975 364 F HN -0.028 nan 8.300 nan 0.000 0.512 365 D N 2.756 123.281 120.400 0.208 0.000 2.533 365 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 365 D C -1.759 174.622 176.300 0.134 0.000 1.137 365 D CA -0.620 53.473 54.000 0.154 0.000 0.867 365 D CB 1.044 41.922 40.800 0.130 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.131 nan 4.420 nan 0.000 0.290 366 P C 0.907 178.248 177.300 0.069 0.000 1.519 366 P CA -0.257 62.890 63.100 0.079 0.000 1.189 366 P CB 0.231 31.956 31.700 0.042 0.000 1.569 367 I N -0.134 120.491 120.570 0.090 0.000 2.614 367 I HA -0.047 4.123 4.170 -0.000 0.000 0.258 367 I C 0.313 176.504 176.117 0.122 0.000 1.189 367 I CA 0.970 62.313 61.300 0.072 0.000 1.462 367 I CB -0.255 37.788 38.000 0.071 0.000 1.092 367 I HN -0.141 nan 8.210 nan 0.000 0.442 368 L N 1.016 122.349 121.223 0.184 0.000 2.272 368 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 368 L C -0.509 176.460 176.870 0.165 0.000 1.032 368 L CA -0.203 54.779 54.840 0.236 0.000 0.810 368 L CB 1.200 43.426 42.059 0.278 0.000 1.205 368 L HN -0.079 nan 8.230 nan 0.000 0.422 369 L N 4.110 125.422 121.223 0.148 0.000 2.349 369 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 369 L C 0.250 177.189 176.870 0.116 0.000 1.115 369 L CA -0.501 54.399 54.840 0.100 0.000 0.820 369 L CB 0.430 42.527 42.059 0.063 0.000 1.135 369 L HN 0.653 nan 8.230 nan 0.000 0.445 370 D N 1.105 121.560 120.400 0.091 0.000 2.772 370 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 370 D C 0.309 176.672 176.300 0.106 0.000 1.143 370 D CA 0.878 54.931 54.000 0.088 0.000 0.700 370 D CB -0.557 40.294 40.800 0.086 0.000 1.076 370 D HN 0.677 nan 8.370 nan 0.000 0.430 371 E N 1.321 121.591 120.200 0.117 0.000 2.299 371 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 371 E C -1.921 174.746 176.600 0.112 0.000 1.043 371 E CA -1.242 55.237 56.400 0.131 0.000 0.895 371 E CB 0.865 30.658 29.700 0.155 0.000 1.011 371 E HN 0.044 nan 8.360 nan 0.000 0.432 372 P HA 0.067 nan 4.420 nan 0.000 0.274 372 P C -0.768 176.568 177.300 0.061 0.000 1.237 372 P CA -0.339 62.806 63.100 0.076 0.000 0.793 372 P CB 1.090 32.838 31.700 0.080 0.000 0.977 373 V N -2.655 117.236 119.914 -0.038 0.000 3.040 373 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 373 V C -2.757 173.141 176.094 -0.327 0.000 1.115 373 V CA -2.865 59.339 62.300 -0.161 0.000 0.998 373 V CB 1.525 33.264 31.823 -0.139 0.000 1.042 373 V HN 0.401 nan 8.190 nan 0.000 0.433 374 P HA 0.286 nan 4.420 nan 0.000 0.271 374 P C -0.763 176.271 177.300 -0.443 0.000 1.216 374 P CA 0.053 62.811 63.100 -0.570 0.000 0.776 374 P CB 1.343 32.521 31.700 -0.870 0.000 0.881 375 V N 4.161 123.889 119.914 -0.310 0.000 2.409 375 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 375 V C 0.562 176.502 176.094 -0.256 0.000 1.020 375 V CA -0.602 61.550 62.300 -0.248 0.000 0.848 375 V CB 0.614 32.344 31.823 -0.156 0.000 0.990 375 V HN 0.654 nan 8.190 nan 0.000 0.430 376 N N 3.751 122.278 118.700 -0.287 0.000 2.725 376 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 376 N C 1.128 176.428 175.510 -0.350 0.000 1.103 376 N CA 1.385 54.276 53.050 -0.265 0.000 0.707 376 N CB -1.135 37.254 38.487 -0.164 0.000 1.043 376 N HN 1.594 nan 8.380 nan 0.000 0.553 377 G N -1.056 107.375 108.800 -0.615 0.000 2.153 377 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 377 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 377 G C 0.131 174.903 174.900 -0.213 0.000 0.994 377 G CA 0.947 45.595 45.100 -0.753 0.000 0.698 377 G HN 0.653 nan 8.290 nan 0.000 0.521 378 R N -1.300 119.111 120.500 -0.148 0.000 2.774 378 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 378 R C -0.650 175.660 176.300 0.016 0.000 1.000 378 R CA -0.918 55.208 56.100 0.043 0.000 0.906 378 R CB 1.662 31.950 30.300 -0.020 0.000 1.227 378 R HN 0.136 nan 8.270 nan 0.000 0.468 379 I N 1.608 122.231 120.570 0.088 0.000 2.439 379 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 379 I C -0.338 175.752 176.117 -0.045 0.000 1.023 379 I CA -0.690 60.608 61.300 -0.003 0.000 1.100 379 I CB 1.406 39.379 38.000 -0.046 0.000 1.238 379 I HN 0.496 nan 8.210 nan 0.000 0.445 380 H N 6.881 125.894 119.070 -0.096 0.000 2.815 380 H HA 0.055 4.611 4.556 -0.000 0.000 0.350 380 H C 0.859 176.104 175.328 -0.139 0.000 1.080 380 H CA 0.581 56.567 56.048 -0.104 0.000 1.433 380 H CB 1.465 31.180 29.762 -0.078 0.000 1.432 380 H HN 0.675 nan 8.280 nan 0.000 0.592 381 K N 1.522 121.640 120.400 -0.472 0.000 2.152 381 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 381 K C 1.795 178.342 176.600 -0.089 0.000 1.048 381 K CA 1.702 57.763 56.287 -0.376 0.000 0.933 381 K CB -0.102 32.109 32.500 -0.483 0.000 0.721 381 K HN 0.466 nan 8.250 nan 0.000 0.447 382 S N 1.014 116.843 115.700 0.216 0.000 2.419 382 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 382 S C 2.033 176.708 174.600 0.125 0.000 1.016 382 S CA 1.044 59.369 58.200 0.208 0.000 0.974 382 S CB -0.611 62.719 63.200 0.216 0.000 0.786 382 S HN 0.168 nan 8.310 nan 0.000 0.492 383 V N 1.784 121.757 119.914 0.098 0.000 2.594 383 V HA -0.010 4.110 4.120 -0.000 0.000 0.253 383 V C 2.070 178.211 176.094 0.078 0.000 1.069 383 V CA 1.398 63.736 62.300 0.063 0.000 1.082 383 V CB -0.782 31.061 31.823 0.033 0.000 0.680 383 V HN 0.548 nan 8.190 nan 0.000 0.469 384 L N -0.903 120.348 121.223 0.047 0.000 2.592 384 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 384 L C 0.559 177.593 176.870 0.272 0.000 1.127 384 L CA 0.125 55.015 54.840 0.083 0.000 0.884 384 L CB -0.236 41.657 42.059 -0.278 0.000 1.065 384 L HN 0.190 nan 8.230 nan 0.000 0.457 385 D N 2.751 123.292 120.400 0.234 0.000 2.745 385 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 385 D C 0.113 176.496 176.300 0.137 0.000 1.088 385 D CA 0.628 54.753 54.000 0.208 0.000 1.054 385 D CB 0.108 41.000 40.800 0.153 0.000 1.132 385 D HN 0.308 nan 8.370 nan 0.000 0.464 386 K N 0.540 121.039 120.400 0.165 0.000 2.477 386 K HA 0.418 4.738 4.320 -0.000 0.000 0.255 386 K C -2.766 173.877 176.600 0.073 0.000 0.952 386 K CA -2.009 54.344 56.287 0.110 0.000 0.826 386 K CB 2.486 35.063 32.500 0.129 0.000 1.331 386 K HN -0.179 nan 8.250 nan 0.000 0.437 387 P HA -0.049 nan 4.420 nan 0.000 0.266 387 P C 0.461 177.727 177.300 -0.056 0.000 1.195 387 P CA 0.993 64.077 63.100 -0.027 0.000 0.768 387 P CB 0.574 32.267 31.700 -0.012 0.000 0.838 388 G N 2.317 111.025 108.800 -0.155 0.000 2.583 388 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 388 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 388 G C 0.318 174.880 174.900 -0.562 0.000 1.203 388 G CA 0.061 44.989 45.100 -0.285 0.000 0.987 388 G HN 0.419 nan 8.290 nan 0.000 0.554 389 F N 3.048 122.848 119.950 -0.250 0.000 2.660 389 F HA 0.435 4.962 4.527 -0.000 0.000 0.302 389 F C 2.173 177.881 175.800 -0.152 0.000 1.103 389 F CA 1.086 58.812 58.000 -0.457 0.000 1.340 389 F CB 0.344 39.142 39.000 -0.337 0.000 1.048 389 F HN 1.558 nan 8.300 nan 0.000 0.551 390 G N 0.913 109.764 108.800 0.085 0.000 2.166 390 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 390 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 390 G C 0.140 175.137 174.900 0.163 0.000 0.986 390 G CA 0.497 45.689 45.100 0.152 0.000 0.683 390 G HN 0.524 nan 8.290 nan 0.000 0.527 391 V N -4.856 115.166 119.914 0.180 0.000 3.126 391 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 391 V C -0.397 175.922 176.094 0.376 0.000 1.138 391 V CA -1.500 60.937 62.300 0.227 0.000 1.034 391 V CB 2.245 34.193 31.823 0.208 0.000 1.075 391 V HN 0.107 nan 8.190 nan 0.000 0.442 392 E N 0.937 121.344 120.200 0.345 0.000 2.263 392 E HA 0.566 4.916 4.350 -0.000 0.000 0.264 392 E C -1.213 175.448 176.600 0.102 0.000 0.923 392 E CA -0.902 55.670 56.400 0.286 0.000 0.802 392 E CB 2.496 32.258 29.700 0.104 0.000 1.228 392 E HN 0.772 nan 8.360 nan 0.000 0.417 393 L N 2.458 123.387 121.223 -0.490 0.000 2.367 393 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 393 L C 0.038 176.719 176.870 -0.316 0.000 1.129 393 L CA -0.120 54.292 54.840 -0.714 0.000 0.839 393 L CB 0.189 41.517 42.059 -1.218 0.000 1.133 393 L HN 0.287 nan 8.230 nan 0.000 0.453 394 N N 4.222 122.809 118.700 -0.189 0.000 2.508 394 N HA 0.102 4.842 4.740 -0.000 0.000 0.253 394 N C 0.605 175.994 175.510 -0.202 0.000 1.145 394 N CA 0.238 53.204 53.050 -0.140 0.000 0.973 394 N CB 0.123 38.567 38.487 -0.071 0.000 1.305 394 N HN 0.610 nan 8.380 nan 0.000 0.506 395 R N 1.252 121.615 120.500 -0.228 0.000 2.339 395 R HA -0.023 4.316 4.340 -0.000 0.000 0.199 395 R C 0.071 176.248 176.300 -0.205 0.000 1.018 395 R CA 0.402 56.346 56.100 -0.261 0.000 1.036 395 R CB 0.321 30.463 30.300 -0.264 0.000 0.899 395 R HN 0.451 nan 8.270 nan 0.000 0.473 396 D N 0.173 120.469 120.400 -0.173 0.000 2.269 396 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 396 D C 0.494 176.628 176.300 -0.276 0.000 0.963 396 D CA 0.496 54.395 54.000 -0.168 0.000 0.864 396 D CB -0.009 40.715 40.800 -0.126 0.000 0.936 396 D HN 0.122 nan 8.370 nan 0.000 0.505 397 C N 1.419 120.558 119.300 -0.268 0.000 2.700 397 C HA 0.036 4.496 4.460 -0.000 0.000 0.397 397 C C 0.885 175.670 174.990 -0.341 0.000 1.301 397 C CA -0.542 58.275 59.018 -0.334 0.000 2.219 397 C CB -0.079 27.547 27.740 -0.190 0.000 2.699 397 C HN 0.368 nan 8.230 nan 0.000 0.669 398 H N 2.466 121.484 119.070 -0.087 0.000 2.998 398 H HA 0.210 4.766 4.556 -0.000 0.000 0.241 398 H C -0.210 175.029 175.328 -0.149 0.000 1.852 398 H CA -0.282 55.703 56.048 -0.105 0.000 1.419 398 H CB -0.508 29.210 29.762 -0.074 0.000 1.793 398 H HN 0.322 nan 8.280 nan 0.000 0.553 399 L N 2.191 123.347 121.223 -0.112 0.000 2.455 399 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 399 L C 0.818 177.632 176.870 -0.094 0.000 1.174 399 L CA 0.640 55.380 54.840 -0.167 0.000 0.869 399 L CB 0.293 42.108 42.059 -0.407 0.000 1.130 399 L HN 0.226 nan 8.230 nan 0.000 0.474 400 K N 2.929 123.210 120.400 -0.198 0.000 2.207 400 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 400 K C -0.404 176.192 176.600 -0.006 0.000 0.941 400 K CA -1.000 55.140 56.287 -0.245 0.000 0.825 400 K CB 1.899 33.947 32.500 -0.754 0.000 1.119 400 K HN 0.205 nan 8.250 nan 0.000 0.430 401 R N 3.598 124.138 120.500 0.067 0.000 2.423 401 R HA 0.183 4.523 4.340 -0.000 0.000 0.293 401 R C -1.734 174.537 176.300 -0.047 0.000 1.196 401 R CA -1.592 54.496 56.100 -0.020 0.000 1.262 401 R CB 0.391 30.668 30.300 -0.039 0.000 1.116 401 R HN 0.411 nan 8.270 nan 0.000 0.566 402 P HA -0.066 nan 4.420 nan 0.000 0.223 402 P C -0.744 176.222 177.300 -0.556 0.000 1.151 402 P CA 1.010 63.942 63.100 -0.279 0.000 0.787 402 P CB 0.314 31.849 31.700 -0.275 0.000 0.788 403 Y N -1.384 118.944 120.300 0.047 0.000 2.553 403 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 403 Y C 0.440 176.319 175.900 -0.035 0.000 1.019 403 Y CA -0.770 57.334 58.100 0.006 0.000 1.032 403 Y CB 1.947 40.403 38.460 -0.006 0.000 1.284 403 Y HN -0.293 nan 8.280 nan 0.000 0.466 404 S N 0.880 116.674 115.700 0.155 0.000 2.651 404 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 404 S C -1.520 173.150 174.600 0.117 0.000 1.148 404 S CA -0.907 57.332 58.200 0.064 0.000 0.837 404 S CB 2.192 65.374 63.200 -0.029 0.000 1.138 404 S HN 0.838 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.028 119.070 -0.070 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 405 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 405 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496