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_A DATA FIRST_RESID 4 DATA SEQUENCE IMTLPKIKHV RAWFIGGATA EKGAGGGDYH DQGGNHWIDD HIATPMSKYR DATA SEQUENCE DYEQSRQSFG INVLGTLIVE VEAENRQTGF AVSTAGEMGC FIVEKHLNRF DATA SEQUENCE IEGKCVSDIK LIHDQMLGAT MYYSGSGGLV MNTISCVDLA LWDLFGKVVG DATA SEQUENCE LPVYKLLGGA VRDEIQFYAT GARPDLAKEM GFIGGKMPTH WGPHDGDAGI DATA SEQUENCE RKDAAMVADM REKCGPDFWL MLDCWMSQDV NYATKLAHAC APFNLKWIEE DATA SEQUENCE CLPPQQYEGY RELKRNAPAG MMVTSGEHHG TLQSFRTLAE TGIDIMQPDV DATA SEQUENCE GWCGGLTTLV EIAALAKSRG QLVVPHGSSV YSHHAVITFT NTPFSEFLMT DATA SEQUENCE SPDCSTLRPQ FDPILLDEPV PVNGRIHKSV LDKPGFGVEL NRDCHLKRPY DATA SEQUENCE SH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.123 176.117 0.010 0.000 1.063 4 I CA 0.000 61.305 61.300 0.009 0.000 1.566 4 I CB 0.000 38.007 38.000 0.011 0.000 1.214 5 M N 6.079 125.685 119.600 0.011 0.000 2.239 5 M HA 0.250 4.731 4.480 0.000 0.000 0.348 5 M C -0.309 176.003 176.300 0.020 0.000 1.239 5 M CA 0.536 55.842 55.300 0.010 0.000 1.114 5 M CB 0.608 33.210 32.600 0.004 0.000 1.641 5 M HN 0.805 nan 8.290 nan 0.000 0.453 6 T N 6.135 120.699 114.554 0.017 0.000 2.799 6 T HA 0.552 4.902 4.350 0.000 0.000 0.286 6 T C -0.714 174.004 174.700 0.030 0.000 0.973 6 T CA -0.696 61.417 62.100 0.021 0.000 1.035 6 T CB 0.222 69.099 68.868 0.015 0.000 0.932 6 T HN 0.650 nan 8.240 nan 0.000 0.469 7 L N 7.692 128.940 121.223 0.040 0.000 2.329 7 L HA 0.577 4.917 4.340 0.000 0.000 0.279 7 L C -1.696 175.197 176.870 0.037 0.000 1.014 7 L CA -2.121 52.752 54.840 0.056 0.000 0.814 7 L CB 1.944 44.060 42.059 0.095 0.000 1.257 7 L HN 0.570 nan 8.230 nan 0.000 0.424 8 P HA 0.296 nan 4.420 nan 0.000 0.278 8 P C -1.155 176.153 177.300 0.014 0.000 1.258 8 P CA -0.687 62.426 63.100 0.022 0.000 0.811 8 P CB 1.263 32.978 31.700 0.025 0.000 1.063 9 K N 0.793 121.192 120.400 -0.002 0.000 2.090 9 K HA 0.432 4.753 4.320 0.000 0.000 0.250 9 K C 0.429 177.019 176.600 -0.017 0.000 1.004 9 K CA -0.873 55.406 56.287 -0.014 0.000 0.919 9 K CB 0.606 33.092 32.500 -0.023 0.000 1.045 9 K HN 0.466 nan 8.250 nan 0.000 0.471 10 I N 2.000 122.558 120.570 -0.021 0.000 2.416 10 I HA 0.020 4.190 4.170 0.000 0.000 0.288 10 I C 1.622 177.704 176.117 -0.059 0.000 1.051 10 I CA 0.200 61.489 61.300 -0.017 0.000 1.375 10 I CB 0.859 38.857 38.000 -0.003 0.000 1.407 10 I HN 0.587 nan 8.210 nan 0.000 0.516 11 K N 4.827 125.165 120.400 -0.103 0.000 2.190 11 K HA 0.153 4.473 4.320 0.000 0.000 0.202 11 K C 0.133 176.471 176.600 -0.436 0.000 1.045 11 K CA 0.599 56.706 56.287 -0.301 0.000 0.976 11 K CB 0.476 32.752 32.500 -0.375 0.000 0.849 11 K HN 0.553 nan 8.250 nan 0.000 0.468 12 H N -0.988 118.112 119.070 0.050 0.000 2.961 12 H HA 0.367 4.924 4.556 0.000 0.000 0.371 12 H C -1.674 173.702 175.328 0.080 0.000 1.190 12 H CA -0.860 55.223 56.048 0.059 0.000 1.138 12 H CB 1.837 31.614 29.762 0.026 0.000 1.816 12 H HN -0.061 nan 8.280 nan 0.000 0.551 13 V N 2.389 122.453 119.914 0.250 0.000 2.638 13 V HA 0.596 4.716 4.120 0.000 0.000 0.306 13 V C -0.974 175.194 176.094 0.123 0.000 1.052 13 V CA -0.466 61.930 62.300 0.161 0.000 0.885 13 V CB 1.934 33.824 31.823 0.111 0.000 0.999 13 V HN 0.713 nan 8.190 nan 0.000 0.424 14 R N 3.997 124.490 120.500 -0.011 0.000 2.771 14 R HA 0.892 5.232 4.340 0.000 0.000 0.274 14 R C -1.168 174.911 176.300 -0.368 0.000 0.987 14 R CA -0.455 55.477 56.100 -0.280 0.000 0.908 14 R CB 2.369 32.316 30.300 -0.588 0.000 1.213 14 R HN 0.875 nan 8.270 nan 0.000 0.468 15 A N 1.973 124.521 122.820 -0.452 0.000 2.371 15 A HA 0.758 5.078 4.320 0.000 0.000 0.311 15 A C -1.517 175.893 177.584 -0.290 0.000 1.068 15 A CA -0.604 51.313 52.037 -0.199 0.000 0.744 15 A CB 1.281 20.291 19.000 0.017 0.000 1.239 15 A HN 0.565 nan 8.150 nan 0.000 0.435 16 W N 0.548 121.951 121.300 0.172 0.000 3.017 16 W HA 0.692 5.352 4.660 0.000 0.000 0.341 16 W C -1.071 175.594 176.519 0.242 0.000 1.180 16 W CA -0.513 56.919 57.345 0.144 0.000 1.097 16 W CB 2.055 31.536 29.460 0.036 0.000 1.468 16 W HN 0.807 nan 8.180 nan 0.000 0.584 17 F N 0.920 121.061 119.950 0.318 0.000 2.654 17 F HA 0.785 5.312 4.527 0.000 0.000 0.308 17 F C -1.260 174.634 175.800 0.156 0.000 1.108 17 F CA -1.503 56.616 58.000 0.199 0.000 0.957 17 F CB 0.879 39.972 39.000 0.155 0.000 1.309 17 F HN 0.230 nan 8.300 nan 0.000 0.446 18 I N 0.218 120.940 120.570 0.254 0.000 2.969 18 I HA 0.991 5.161 4.170 0.000 0.000 0.307 18 I C 0.206 176.483 176.117 0.267 0.000 1.149 18 I CA -0.833 60.543 61.300 0.126 0.000 1.008 18 I CB 1.768 39.805 38.000 0.063 0.000 1.232 18 I HN 1.448 nan 8.210 nan 0.000 0.435 19 G N 2.125 111.051 108.800 0.210 0.000 2.697 19 G HA2 0.357 4.318 3.960 0.000 0.000 0.240 19 G HA3 0.357 4.318 3.960 0.000 0.000 0.240 19 G C 0.291 175.335 174.900 0.239 0.000 1.346 19 G CA 0.077 45.291 45.100 0.190 0.000 0.887 19 G HN 2.837 nan 8.290 nan 0.000 0.569 20 G N -2.688 106.202 108.800 0.149 0.000 2.757 20 G HA2 0.389 4.349 3.960 0.000 0.000 0.638 20 G HA3 0.389 4.349 3.960 0.000 0.000 0.638 20 G C 1.222 176.172 174.900 0.083 0.000 1.344 20 G CA 1.255 46.416 45.100 0.102 0.000 0.855 20 G HN 2.488 nan 8.290 nan 0.000 0.537 21 A N -1.038 121.803 122.820 0.035 0.000 2.070 21 A HA 0.249 4.570 4.320 0.000 0.000 0.220 21 A C 2.314 179.927 177.584 0.048 0.000 1.159 21 A CA 3.006 55.059 52.037 0.028 0.000 0.656 21 A CB -0.586 18.414 19.000 -0.001 0.000 0.800 21 A HN 2.356 nan 8.150 nan 0.000 0.453 22 T N -4.412 110.187 114.554 0.075 0.000 3.176 22 T HA 0.700 5.050 4.350 0.000 0.000 0.263 22 T C 0.350 175.200 174.700 0.250 0.000 1.021 22 T CA 0.479 62.656 62.100 0.129 0.000 0.905 22 T CB 0.117 69.038 68.868 0.088 0.000 1.057 22 T HN 0.701 nan 8.240 nan 0.000 0.558 23 A N 1.035 123.996 122.820 0.235 0.000 3.502 23 A HA 0.701 5.022 4.320 0.000 0.000 0.264 23 A C -1.302 176.353 177.584 0.119 0.000 1.099 23 A CA -0.968 51.190 52.037 0.202 0.000 0.690 23 A CB 0.508 19.682 19.000 0.291 0.000 1.449 23 A HN 0.335 nan 8.150 nan 0.000 0.700 24 E N 1.736 121.996 120.200 0.100 0.000 2.180 24 E HA 0.191 4.541 4.350 0.000 0.000 0.283 24 E C -0.491 176.158 176.600 0.081 0.000 1.061 24 E CA -0.503 55.944 56.400 0.077 0.000 0.861 24 E CB 0.787 30.532 29.700 0.076 0.000 1.056 24 E HN 0.362 nan 8.360 nan 0.000 0.407 25 K N 1.775 122.213 120.400 0.063 0.000 2.448 25 K HA -0.020 4.300 4.320 0.000 0.000 0.278 25 K C 0.656 177.288 176.600 0.053 0.000 1.009 25 K CA 0.989 57.308 56.287 0.053 0.000 0.995 25 K CB 0.592 33.113 32.500 0.036 0.000 0.917 25 K HN 0.798 nan 8.250 nan 0.000 0.481 26 G N 2.664 111.494 108.800 0.050 0.000 2.149 26 G HA2 -0.290 3.671 3.960 0.000 0.000 0.235 26 G HA3 -0.290 3.671 3.960 0.000 0.000 0.235 26 G C 0.723 175.663 174.900 0.066 0.000 1.018 26 G CA 0.584 45.715 45.100 0.051 0.000 0.728 26 G HN 0.784 nan 8.290 nan 0.000 0.508 27 A N -0.624 122.242 122.820 0.076 0.000 2.119 27 A HA 0.495 4.816 4.320 0.000 0.000 0.217 27 A C 2.858 180.491 177.584 0.082 0.000 1.153 27 A CA 1.984 54.070 52.037 0.082 0.000 0.692 27 A CB -0.531 18.526 19.000 0.095 0.000 0.799 27 A HN 2.660 nan 8.150 nan 0.000 0.458 28 G N -1.285 107.563 108.800 0.080 0.000 2.561 28 G HA2 0.120 4.080 3.960 0.000 0.000 0.289 28 G HA3 0.120 4.080 3.960 0.000 0.000 0.289 28 G C 1.498 176.459 174.900 0.102 0.000 1.169 28 G CA 1.079 46.232 45.100 0.088 0.000 0.980 28 G HN 2.342 nan 8.290 nan 0.000 0.550 29 G N -1.446 107.433 108.800 0.131 0.000 2.556 29 G HA2 0.149 4.109 3.960 0.000 0.000 0.283 29 G HA3 0.149 4.109 3.960 0.000 0.000 0.283 29 G C 1.988 176.984 174.900 0.161 0.000 1.177 29 G CA 2.160 47.346 45.100 0.143 0.000 0.978 29 G HN 2.434 nan 8.290 nan 0.000 0.554 30 G N 0.077 108.874 108.800 -0.004 0.000 2.422 30 G HA2 0.077 4.037 3.960 0.000 0.000 0.218 30 G HA3 0.077 4.037 3.960 0.000 0.000 0.218 30 G C 0.737 175.576 174.900 -0.101 0.000 1.146 30 G CA 1.525 46.519 45.100 -0.178 0.000 0.769 30 G HN 0.885 nan 8.290 nan 0.000 0.547 31 D N -0.335 120.073 120.400 0.013 0.000 2.374 31 D HA 0.180 4.820 4.640 0.000 0.000 0.240 31 D C 0.867 177.192 176.300 0.041 0.000 1.229 31 D CA -0.750 53.295 54.000 0.075 0.000 0.895 31 D CB 0.281 41.160 40.800 0.130 0.000 1.046 31 D HN 0.293 nan 8.370 nan 0.000 0.498 32 Y N 1.883 122.250 120.300 0.113 0.000 2.241 32 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 32 Y C 1.676 177.372 175.900 -0.341 0.000 1.166 32 Y CA 1.288 59.298 58.100 -0.149 0.000 1.203 32 Y CB -0.430 37.861 38.460 -0.282 0.000 0.977 32 Y HN 0.623 nan 8.280 nan 0.000 0.529 33 H N -1.990 117.183 119.070 0.171 0.000 2.539 33 H HA 0.083 4.639 4.556 0.000 0.000 0.269 33 H C 0.166 175.447 175.328 -0.079 0.000 0.980 33 H CA 0.154 56.178 56.048 -0.039 0.000 1.152 33 H CB 0.100 29.840 29.762 -0.038 0.000 1.407 33 H HN 0.044 nan 8.280 nan 0.000 0.564 34 D N 1.742 122.174 120.400 0.052 0.000 2.741 34 D HA 0.035 4.675 4.640 0.000 0.000 0.233 34 D C -0.179 176.122 176.300 0.001 0.000 1.160 34 D CA -0.166 53.855 54.000 0.035 0.000 1.003 34 D CB -0.058 40.784 40.800 0.070 0.000 1.064 34 D HN 0.214 nan 8.370 nan 0.000 0.503 35 Q N -0.191 119.572 119.800 -0.061 0.000 2.286 35 Q HA 0.608 4.948 4.340 0.000 0.000 0.250 35 Q C 0.776 176.779 176.000 0.005 0.000 1.021 35 Q CA -0.979 54.791 55.803 -0.054 0.000 0.930 35 Q CB 0.763 29.337 28.738 -0.273 0.000 1.266 35 Q HN 0.304 nan 8.270 nan 0.000 0.491 36 G N -0.844 107.999 108.800 0.071 0.000 2.630 36 G HA2 0.509 4.469 3.960 0.000 0.000 0.223 36 G HA3 0.509 4.469 3.960 0.000 0.000 0.223 36 G C -0.113 174.827 174.900 0.065 0.000 1.434 36 G CA -0.055 45.084 45.100 0.066 0.000 1.057 36 G HN 0.489 nan 8.290 nan 0.000 0.570 37 G N -1.813 107.025 108.800 0.063 0.000 2.547 37 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 37 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 37 G C 0.187 175.134 174.900 0.079 0.000 1.211 37 G CA -0.145 44.989 45.100 0.057 0.000 0.950 37 G HN 0.670 nan 8.290 nan 0.000 0.504 38 N N -0.157 118.585 118.700 0.070 0.000 2.727 38 N HA -0.172 4.568 4.740 0.000 0.000 0.249 38 N C -0.355 175.215 175.510 0.100 0.000 1.048 38 N CA 0.940 54.035 53.050 0.074 0.000 0.714 38 N CB -1.076 37.443 38.487 0.053 0.000 0.959 38 N HN 0.674 nan 8.380 nan 0.000 0.544 39 H N 0.328 119.406 119.070 0.014 0.000 2.457 39 H HA 0.099 4.655 4.556 0.000 0.000 0.335 39 H C 1.420 176.730 175.328 -0.029 0.000 1.115 39 H CA -0.538 55.507 56.048 -0.005 0.000 1.219 39 H CB 0.496 30.202 29.762 -0.093 0.000 1.471 39 H HN 0.361 nan 8.280 nan 0.000 0.491 40 W N 5.263 126.683 121.300 0.199 0.000 2.350 40 W HA -0.126 4.535 4.660 0.001 0.000 0.289 40 W C 0.962 177.621 176.519 0.233 0.000 1.215 40 W CA 0.405 57.861 57.345 0.185 0.000 1.236 40 W CB -0.863 28.668 29.460 0.118 0.000 1.130 40 W HN 0.539 nan 8.180 nan 0.000 0.541 41 I N 1.598 121.515 120.570 -1.088 0.000 3.241 41 I HA -0.202 3.968 4.170 0.000 0.000 0.280 41 I C 0.823 176.615 176.117 -0.542 0.000 1.320 41 I CA 1.823 62.343 61.300 -1.300 0.000 1.413 41 I CB -0.399 36.791 38.000 -1.350 0.000 1.060 41 I HN -0.113 nan 8.210 nan 0.000 0.500 42 D N -0.487 119.747 120.400 -0.276 0.000 2.582 42 D HA 0.017 4.657 4.640 0.000 0.000 0.246 42 D C -0.170 176.102 176.300 -0.047 0.000 1.334 42 D CA -0.199 53.694 54.000 -0.178 0.000 0.805 42 D CB 0.151 40.853 40.800 -0.163 0.000 1.087 42 D HN 0.045 nan 8.370 nan 0.000 0.499 43 D N 0.185 120.611 120.400 0.044 0.000 2.494 43 D HA 0.058 4.699 4.640 0.000 0.000 0.217 43 D C -0.081 176.360 176.300 0.234 0.000 1.153 43 D CA 0.029 54.110 54.000 0.136 0.000 0.954 43 D CB -0.439 40.470 40.800 0.182 0.000 1.034 43 D HN 0.162 nan 8.370 nan 0.000 0.518 44 H N 3.583 122.669 119.070 0.027 0.000 2.692 44 H HA -0.177 4.380 4.556 0.001 0.000 0.316 44 H C -0.631 174.722 175.328 0.040 0.000 1.176 44 H CA 0.192 56.234 56.048 -0.009 0.000 1.142 44 H CB -0.751 28.943 29.762 -0.114 0.000 1.475 44 H HN 0.372 nan 8.280 nan 0.000 0.423 45 I N 1.078 121.672 120.570 0.040 0.000 2.441 45 I HA 0.206 4.376 4.170 0.000 0.000 0.287 45 I C 1.486 177.582 176.117 -0.035 0.000 1.049 45 I CA 0.021 61.295 61.300 -0.043 0.000 1.381 45 I CB 0.883 38.801 38.000 -0.137 0.000 1.409 45 I HN 0.416 nan 8.210 nan 0.000 0.523 46 A N 5.880 128.702 122.820 0.004 0.000 2.477 46 A HA 0.506 4.826 4.320 0.000 0.000 0.246 46 A C 0.563 178.259 177.584 0.186 0.000 1.078 46 A CA 0.116 52.207 52.037 0.091 0.000 0.770 46 A CB -0.023 19.053 19.000 0.128 0.000 1.011 46 A HN 0.897 nan 8.150 nan 0.000 0.494 47 T N -0.702 113.974 114.554 0.203 0.000 2.787 47 T HA 0.614 4.965 4.350 0.000 0.000 0.297 47 T C -2.735 172.040 174.700 0.124 0.000 1.221 47 T CA -1.171 61.112 62.100 0.305 0.000 1.006 47 T CB 1.315 70.409 68.868 0.377 0.000 1.328 47 T HN 0.123 nan 8.240 nan 0.000 0.509 48 P HA 0.139 nan 4.420 nan 0.000 0.234 48 P C 1.078 178.308 177.300 -0.117 0.000 1.167 48 P CA 0.634 63.685 63.100 -0.080 0.000 0.763 48 P CB 0.045 31.651 31.700 -0.157 0.000 0.835 49 M N -1.937 117.583 119.600 -0.132 0.000 2.421 49 M HA 0.086 4.567 4.480 0.000 0.000 0.258 49 M C 1.601 177.945 176.300 0.074 0.000 1.122 49 M CA 0.759 56.025 55.300 -0.057 0.000 1.078 49 M CB -0.952 31.425 32.600 -0.372 0.000 1.380 49 M HN -0.044 nan 8.290 nan 0.000 0.499 50 S N 1.302 117.023 115.700 0.035 0.000 2.537 50 S HA -0.139 4.331 4.470 0.000 0.000 0.240 50 S C 1.556 176.053 174.600 -0.172 0.000 0.981 50 S CA 0.829 59.047 58.200 0.028 0.000 0.948 50 S CB -0.730 62.507 63.200 0.061 0.000 0.759 50 S HN 0.647 nan 8.310 nan 0.000 0.531 51 K N -0.423 119.694 120.400 -0.471 0.000 2.366 51 K HA 0.019 4.339 4.320 0.000 0.000 0.198 51 K C -0.521 175.746 176.600 -0.554 0.000 1.044 51 K CA 0.222 55.926 56.287 -0.971 0.000 0.973 51 K CB -0.310 31.642 32.500 -0.914 0.000 0.767 51 K HN 0.407 nan 8.250 nan 0.000 0.475 52 Y N 2.815 123.046 120.300 -0.115 0.000 2.327 52 Y HA 0.193 4.743 4.550 0.001 0.000 0.336 52 Y C 1.367 177.257 175.900 -0.017 0.000 1.035 52 Y CA -1.264 56.831 58.100 -0.009 0.000 1.165 52 Y CB 1.370 39.919 38.460 0.148 0.000 1.181 52 Y HN 0.020 nan 8.280 nan 0.000 0.494 53 R N 0.019 120.583 120.500 0.108 0.000 2.117 53 R HA -0.188 4.152 4.340 0.000 0.000 0.243 53 R C 0.320 176.596 176.300 -0.040 0.000 1.143 53 R CA 2.098 58.223 56.100 0.042 0.000 0.968 53 R CB -0.164 30.158 30.300 0.037 0.000 0.863 53 R HN 0.481 nan 8.270 nan 0.000 0.444 54 D N -0.220 120.080 120.400 -0.166 0.000 2.348 54 D HA -0.088 4.552 4.640 0.000 0.000 0.216 54 D C 0.389 176.318 176.300 -0.618 0.000 0.970 54 D CA 1.028 54.754 54.000 -0.457 0.000 0.889 54 D CB 0.104 40.463 40.800 -0.735 0.000 0.912 54 D HN 0.421 nan 8.370 nan 0.000 0.524 55 Y N -0.281 120.078 120.300 0.098 0.000 2.682 55 Y HA 0.219 4.769 4.550 0.000 0.000 0.251 55 Y C 1.754 177.708 175.900 0.090 0.000 1.172 55 Y CA -0.663 57.516 58.100 0.131 0.000 1.186 55 Y CB 0.212 38.795 38.460 0.203 0.000 1.216 55 Y HN -0.102 nan 8.280 nan 0.000 0.540 56 E N 0.576 120.826 120.200 0.084 0.000 2.076 56 E HA -0.213 4.137 4.350 0.000 0.000 0.190 56 E C 1.927 178.374 176.600 -0.256 0.000 0.979 56 E CA 1.052 57.412 56.400 -0.068 0.000 0.807 56 E CB 0.322 29.990 29.700 -0.054 0.000 0.761 56 E HN 0.310 nan 8.360 nan 0.000 0.454 57 Q N 0.766 120.489 119.800 -0.129 0.000 2.123 57 Q HA 0.032 4.373 4.340 0.000 0.000 0.199 57 Q C 0.137 176.105 176.000 -0.053 0.000 0.966 57 Q CA 0.836 56.585 55.803 -0.090 0.000 0.845 57 Q CB 0.287 29.040 28.738 0.026 0.000 0.907 57 Q HN 0.093 nan 8.270 nan 0.000 0.439 58 S N -0.947 114.736 115.700 -0.027 0.000 2.557 58 S HA 0.448 4.919 4.470 0.000 0.000 0.291 58 S C 0.087 174.623 174.600 -0.107 0.000 1.116 58 S CA -0.784 57.380 58.200 -0.060 0.000 0.992 58 S CB 1.014 64.183 63.200 -0.050 0.000 1.028 58 S HN 0.350 nan 8.310 nan 0.000 0.484 59 R N 2.329 122.664 120.500 -0.275 0.000 2.153 59 R HA 0.015 4.355 4.340 0.000 0.000 0.218 59 R C 1.926 177.665 176.300 -0.935 0.000 1.072 59 R CA 0.959 56.645 56.100 -0.691 0.000 0.990 59 R CB -0.131 29.773 30.300 -0.660 0.000 0.889 59 R HN 0.721 nan 8.270 nan 0.000 0.452 60 Q N 0.362 119.881 119.800 -0.470 0.000 2.170 60 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 60 Q C 2.188 178.038 176.000 -0.250 0.000 0.976 60 Q CA 1.960 57.562 55.803 -0.335 0.000 0.858 60 Q CB -0.034 28.597 28.738 -0.178 0.000 0.907 60 Q HN 0.347 nan 8.270 nan 0.000 0.433 61 S N 0.692 116.306 115.700 -0.142 0.000 2.399 61 S HA -0.164 4.306 4.470 0.000 0.000 0.231 61 S C 1.613 176.336 174.600 0.206 0.000 1.022 61 S CA 1.174 59.417 58.200 0.073 0.000 0.983 61 S CB -0.535 62.764 63.200 0.165 0.000 0.803 61 S HN 0.566 nan 8.310 nan 0.000 0.480 62 F N 0.718 120.716 119.950 0.079 0.000 2.765 62 F HA 0.628 5.156 4.527 0.000 0.000 0.302 62 F C 1.302 177.017 175.800 -0.141 0.000 1.111 62 F CA -0.595 57.284 58.000 -0.201 0.000 1.359 62 F CB -0.605 38.164 39.000 -0.385 0.000 1.097 62 F HN 0.329 nan 8.300 nan 0.000 0.577 63 G N 1.568 110.248 108.800 -0.199 0.000 2.145 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.176 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.176 63 G C 0.679 175.498 174.900 -0.136 0.000 1.013 63 G CA 0.121 45.160 45.100 -0.102 0.000 0.689 63 G HN 0.563 nan 8.290 nan 0.000 0.506 64 I N 0.634 120.944 120.570 -0.433 0.000 2.916 64 I HA -0.051 4.119 4.170 0.000 0.000 0.267 64 I C 1.690 177.752 176.117 -0.091 0.000 1.263 64 I CA 1.575 62.719 61.300 -0.260 0.000 1.471 64 I CB 0.060 37.725 38.000 -0.557 0.000 1.089 64 I HN 0.397 nan 8.210 nan 0.000 0.468 65 N N 0.194 118.840 118.700 -0.091 0.000 2.234 65 N HA -0.038 4.702 4.740 0.000 0.000 0.227 65 N C 1.207 176.722 175.510 0.008 0.000 1.151 65 N CA 0.654 53.699 53.050 -0.008 0.000 0.865 65 N CB -0.385 38.086 38.487 -0.028 0.000 1.066 65 N HN 0.305 nan 8.380 nan 0.000 0.515 66 V N -1.776 118.137 119.914 -0.002 0.000 2.667 66 V HA 0.031 4.151 4.120 0.000 0.000 0.252 66 V C 1.922 178.017 176.094 0.002 0.000 1.065 66 V CA 0.755 63.055 62.300 -0.000 0.000 1.083 66 V CB -0.683 31.134 31.823 -0.010 0.000 0.692 66 V HN 0.134 nan 8.190 nan 0.000 0.468 67 L N 1.020 122.250 121.223 0.013 0.000 2.068 67 L HA 0.456 4.796 4.340 0.000 0.000 0.204 67 L C 1.759 178.651 176.870 0.037 0.000 1.076 67 L CA 1.077 55.919 54.840 0.005 0.000 0.753 67 L CB -1.260 40.805 42.059 0.011 0.000 0.910 67 L HN 0.659 nan 8.230 nan 0.000 0.439 68 G N -0.065 108.784 108.800 0.082 0.000 2.642 68 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 68 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 68 G C -0.241 174.742 174.900 0.138 0.000 1.338 68 G CA -0.326 44.850 45.100 0.126 0.000 0.883 68 G HN 0.117 nan 8.290 nan 0.000 0.570 69 T N 0.808 115.468 114.554 0.176 0.000 2.799 69 T HA 0.529 4.879 4.350 0.000 0.000 0.286 69 T C 0.109 174.938 174.700 0.216 0.000 0.973 69 T CA 0.072 62.266 62.100 0.157 0.000 1.035 69 T CB 1.487 70.427 68.868 0.121 0.000 0.932 69 T HN 1.072 nan 8.240 nan 0.000 0.469 70 L N 4.634 125.958 121.223 0.169 0.000 2.309 70 L HA 0.735 5.075 4.340 0.000 0.000 0.282 70 L C -1.343 175.643 176.870 0.193 0.000 1.036 70 L CA -0.388 54.575 54.840 0.204 0.000 0.806 70 L CB 0.616 42.766 42.059 0.151 0.000 1.220 70 L HN 0.533 nan 8.230 nan 0.000 0.429 71 I N 5.422 126.158 120.570 0.277 0.000 2.466 71 I HA 0.493 4.663 4.170 0.000 0.000 0.289 71 I C -0.828 175.510 176.117 0.368 0.000 1.026 71 I CA -0.381 61.115 61.300 0.326 0.000 1.078 71 I CB 2.067 40.296 38.000 0.382 0.000 1.249 71 I HN 0.282 nan 8.210 nan 0.000 0.429 72 V N 5.499 125.604 119.914 0.318 0.000 2.495 72 V HA 0.514 4.634 4.120 0.000 0.000 0.298 72 V C -0.348 175.967 176.094 0.368 0.000 1.031 72 V CA -0.640 61.823 62.300 0.271 0.000 0.871 72 V CB 1.875 33.797 31.823 0.165 0.000 0.988 72 V HN 0.748 nan 8.190 nan 0.000 0.432 73 E N 3.492 123.911 120.200 0.365 0.000 2.224 73 E HA 0.626 4.977 4.350 0.000 0.000 0.265 73 E C -1.846 174.918 176.600 0.272 0.000 0.878 73 E CA -0.483 56.161 56.400 0.407 0.000 0.759 73 E CB 2.246 32.288 29.700 0.571 0.000 1.164 73 E HN 0.467 nan 8.360 nan 0.000 0.414 74 V N 4.118 124.179 119.914 0.244 0.000 2.435 74 V HA 0.327 4.447 4.120 0.000 0.000 0.290 74 V C -0.173 176.030 176.094 0.182 0.000 1.030 74 V CA -0.640 61.771 62.300 0.184 0.000 0.881 74 V CB 1.473 33.383 31.823 0.144 0.000 0.983 74 V HN 0.711 nan 8.190 nan 0.000 0.445 75 E N 3.561 123.862 120.200 0.168 0.000 2.158 75 E HA 0.706 5.057 4.350 0.000 0.000 0.271 75 E C -0.313 176.338 176.600 0.086 0.000 0.911 75 E CA -0.600 55.889 56.400 0.148 0.000 0.767 75 E CB 1.784 31.599 29.700 0.191 0.000 1.120 75 E HN 0.842 nan 8.360 nan 0.000 0.405 76 A N 3.779 126.642 122.820 0.073 0.000 2.287 76 A HA 0.169 4.489 4.320 0.000 0.000 0.273 76 A C 0.902 178.495 177.584 0.015 0.000 1.091 76 A CA -0.403 51.656 52.037 0.038 0.000 0.817 76 A CB 0.525 19.556 19.000 0.051 0.000 1.069 76 A HN 0.867 nan 8.150 nan 0.000 0.492 77 E N 0.929 121.124 120.200 -0.008 0.000 2.267 77 E HA -0.177 4.173 4.350 0.000 0.000 0.197 77 E C 0.743 177.347 176.600 0.007 0.000 0.998 77 E CA 1.388 57.777 56.400 -0.017 0.000 0.830 77 E CB -0.152 29.534 29.700 -0.023 0.000 0.751 77 E HN 0.771 nan 8.360 nan 0.000 0.491 78 N N 0.190 118.902 118.700 0.020 0.000 2.314 78 N HA -0.042 4.699 4.740 0.000 0.000 0.200 78 N C 0.144 175.676 175.510 0.036 0.000 1.135 78 N CA 0.082 53.147 53.050 0.026 0.000 0.835 78 N CB 0.007 38.510 38.487 0.026 0.000 0.989 78 N HN 0.047 nan 8.380 nan 0.000 0.478 79 R N -2.130 118.398 120.500 0.045 0.000 3.785 79 R HA -0.188 4.153 4.340 0.000 0.000 0.476 79 R C -0.457 175.886 176.300 0.071 0.000 0.905 79 R CA 0.995 57.132 56.100 0.061 0.000 1.412 79 R CB -1.812 28.520 30.300 0.053 0.000 2.077 79 R HN 0.450 nan 8.270 nan 0.000 0.504 80 Q N 1.261 121.102 119.800 0.067 0.000 2.373 80 Q HA 0.239 4.579 4.340 0.000 0.000 0.255 80 Q C 0.514 176.577 176.000 0.104 0.000 0.980 80 Q CA 0.961 56.810 55.803 0.078 0.000 0.882 80 Q CB 1.158 29.936 28.738 0.067 0.000 1.249 80 Q HN 0.266 nan 8.270 nan 0.000 0.438 81 T N -1.946 112.684 114.554 0.127 0.000 2.906 81 T HA 0.814 5.164 4.350 0.000 0.000 0.295 81 T C -0.295 174.534 174.700 0.216 0.000 1.075 81 T CA -0.784 61.419 62.100 0.171 0.000 1.005 81 T CB 2.003 70.979 68.868 0.180 0.000 1.136 81 T HN 0.630 nan 8.240 nan 0.000 0.498 82 G N 0.731 109.689 108.800 0.262 0.000 2.612 82 G HA2 0.771 4.732 3.960 0.000 0.000 0.298 82 G HA3 0.771 4.732 3.960 0.000 0.000 0.298 82 G C -1.450 173.699 174.900 0.415 0.000 1.336 82 G CA -1.122 44.163 45.100 0.308 0.000 0.953 82 G HN 1.111 nan 8.290 nan 0.000 0.482 83 F N -0.522 119.562 119.950 0.223 0.000 2.745 83 F HA 0.924 5.451 4.527 0.000 0.000 0.316 83 F C -0.555 175.372 175.800 0.212 0.000 1.155 83 F CA -1.035 57.090 58.000 0.208 0.000 0.937 83 F CB 1.498 40.614 39.000 0.192 0.000 1.361 83 F HN 1.111 nan 8.300 nan 0.000 0.472 84 A N 0.797 123.580 122.820 -0.062 0.000 2.601 84 A HA 0.768 5.089 4.320 0.000 0.000 0.291 84 A C -1.594 175.935 177.584 -0.092 0.000 1.075 84 A CA -0.228 51.612 52.037 -0.327 0.000 0.671 84 A CB 1.206 19.942 19.000 -0.440 0.000 1.277 84 A HN 2.149 nan 8.150 nan 0.000 0.417 85 V N -1.780 117.964 119.914 -0.284 0.000 3.001 85 V HA 1.029 5.150 4.120 0.000 0.000 0.314 85 V C -0.193 175.707 176.094 -0.324 0.000 1.099 85 V CA 0.143 62.332 62.300 -0.184 0.000 0.989 85 V CB 1.353 33.076 31.823 -0.168 0.000 1.040 85 V HN 2.038 nan 8.190 nan 0.000 0.434 86 S N 0.547 116.160 115.700 -0.144 0.000 2.714 86 S HA 0.610 5.080 4.470 0.000 0.000 0.280 86 S C -0.830 173.828 174.600 0.097 0.000 1.200 86 S CA -0.016 58.172 58.200 -0.020 0.000 0.900 86 S CB 1.685 64.927 63.200 0.069 0.000 1.235 86 S HN 1.136 nan 8.310 nan 0.000 0.512 87 T N 1.838 116.539 114.554 0.245 0.000 2.770 87 T HA 0.749 5.099 4.350 0.000 0.000 0.297 87 T C 0.436 175.184 174.700 0.080 0.000 0.997 87 T CA 0.308 62.512 62.100 0.174 0.000 0.949 87 T CB 0.930 69.937 68.868 0.231 0.000 0.941 87 T HN 1.064 nan 8.240 nan 0.000 0.457 88 A N 2.398 125.261 122.820 0.072 0.000 2.264 88 A HA 0.608 4.928 4.320 0.000 0.000 0.150 88 A C 1.256 178.858 177.584 0.031 0.000 1.931 88 A CA 0.616 52.679 52.037 0.042 0.000 1.453 88 A CB -0.712 18.324 19.000 0.061 0.000 1.599 88 A HN 1.505 nan 8.150 nan 0.000 0.338 89 G N 0.481 109.324 108.800 0.072 0.000 2.614 89 G HA2 -0.415 3.545 3.960 0.000 0.000 0.303 89 G HA3 -0.415 3.545 3.960 0.000 0.000 0.303 89 G C 0.833 175.662 174.900 -0.119 0.000 1.270 89 G CA 1.391 46.505 45.100 0.024 0.000 0.988 89 G HN 0.924 nan 8.290 nan 0.000 0.551 90 E N -0.333 119.505 120.200 -0.602 0.000 2.070 90 E HA -0.143 4.207 4.350 0.000 0.000 0.197 90 E C 2.865 179.461 176.600 -0.007 0.000 1.004 90 E CA 1.892 57.960 56.400 -0.553 0.000 0.805 90 E CB -0.201 29.020 29.700 -0.798 0.000 0.744 90 E HN 0.562 nan 8.360 nan 0.000 0.451 91 M N -0.277 119.306 119.600 -0.029 0.000 2.159 91 M HA -0.098 4.382 4.480 0.000 0.000 0.263 91 M C 2.369 178.741 176.300 0.120 0.000 1.063 91 M CA 1.438 56.767 55.300 0.049 0.000 1.110 91 M CB -0.344 32.237 32.600 -0.031 0.000 1.374 91 M HN 0.267 nan 8.290 nan 0.000 0.411 92 G N -0.223 108.633 108.800 0.094 0.000 2.440 92 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 92 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 92 G C 1.484 176.478 174.900 0.156 0.000 1.154 92 G CA 1.062 46.234 45.100 0.119 0.000 0.767 92 G HN 0.483 nan 8.290 nan 0.000 0.552 93 C N -0.256 119.169 119.300 0.209 0.000 2.425 93 C HA 0.012 4.472 4.460 0.000 0.000 0.277 93 C C 2.396 177.494 174.990 0.179 0.000 1.280 93 C CA 0.608 59.778 59.018 0.253 0.000 1.744 93 C CB -1.255 26.728 27.740 0.405 0.000 1.989 93 C HN 0.480 nan 8.230 nan 0.000 0.491 94 F N 1.667 121.578 119.950 -0.064 0.000 2.075 94 F HA -0.128 4.399 4.527 0.000 0.000 0.297 94 F C 2.175 177.830 175.800 -0.241 0.000 1.113 94 F CA 1.733 59.409 58.000 -0.540 0.000 1.218 94 F CB -0.357 38.335 39.000 -0.514 0.000 0.984 94 F HN 0.128 nan 8.300 nan 0.000 0.472 95 I N -0.486 120.218 120.570 0.223 0.000 2.163 95 I HA -0.330 3.841 4.170 0.000 0.000 0.243 95 I C 2.252 178.399 176.117 0.050 0.000 1.085 95 I CA 1.336 62.764 61.300 0.213 0.000 1.347 95 I CB -0.675 37.474 38.000 0.249 0.000 1.044 95 I HN 0.052 nan 8.210 nan 0.000 0.408 96 V N 0.568 120.490 119.914 0.012 0.000 2.270 96 V HA -0.219 3.901 4.120 0.000 0.000 0.245 96 V C 2.402 178.404 176.094 -0.154 0.000 1.043 96 V CA 1.806 64.085 62.300 -0.036 0.000 1.014 96 V CB -0.586 31.241 31.823 0.008 0.000 0.645 96 V HN 0.412 nan 8.190 nan 0.000 0.447 97 E N -0.108 119.981 120.200 -0.185 0.000 2.216 97 E HA -0.103 4.247 4.350 0.000 0.000 0.192 97 E C 1.756 178.101 176.600 -0.424 0.000 0.988 97 E CA 0.632 56.865 56.400 -0.279 0.000 0.834 97 E CB -0.027 29.648 29.700 -0.043 0.000 0.772 97 E HN 0.457 nan 8.360 nan 0.000 0.479 98 K N -0.704 119.402 120.400 -0.490 0.000 2.358 98 K HA 0.130 4.451 4.320 0.000 0.000 0.200 98 K C 1.102 177.536 176.600 -0.276 0.000 1.030 98 K CA 0.252 56.218 56.287 -0.535 0.000 1.097 98 K CB 0.831 32.665 32.500 -1.110 0.000 0.862 98 K HN 0.326 nan 8.250 nan 0.000 0.534 99 H N -0.868 118.038 119.070 -0.273 0.000 1.985 99 H HA 0.228 4.784 4.556 0.000 0.000 0.159 99 H C 1.544 176.816 175.328 -0.094 0.000 1.010 99 H CA -0.080 55.904 56.048 -0.108 0.000 1.075 99 H CB 0.402 30.212 29.762 0.079 0.000 0.963 99 H HN -0.149 nan 8.280 nan 0.000 0.330 100 L N 2.609 123.801 121.223 -0.051 0.000 2.191 100 L HA -0.182 4.159 4.340 0.000 0.000 0.212 100 L C 2.228 179.046 176.870 -0.087 0.000 1.103 100 L CA 1.192 56.015 54.840 -0.029 0.000 0.769 100 L CB -0.640 41.417 42.059 -0.002 0.000 0.908 100 L HN 0.538 nan 8.230 nan 0.000 0.438 101 N N 2.200 120.778 118.700 -0.203 0.000 2.192 101 N HA -0.286 4.454 4.740 0.000 0.000 0.188 101 N C 1.797 177.167 175.510 -0.233 0.000 1.013 101 N CA 1.865 54.772 53.050 -0.238 0.000 0.863 101 N CB -0.593 37.576 38.487 -0.529 0.000 0.990 101 N HN 0.545 nan 8.380 nan 0.000 0.430 102 R N -0.292 119.973 120.500 -0.392 0.000 2.152 102 R HA -0.050 4.290 4.340 0.000 0.000 0.232 102 R C 1.079 177.085 176.300 -0.489 0.000 1.117 102 R CA 1.237 57.048 56.100 -0.482 0.000 0.981 102 R CB -0.604 29.311 30.300 -0.641 0.000 0.870 102 R HN 0.181 nan 8.270 nan 0.000 0.451 103 F N 0.615 120.536 119.950 -0.049 0.000 2.619 103 F HA 0.283 4.810 4.527 0.000 0.000 0.293 103 F C 1.937 177.710 175.800 -0.045 0.000 1.119 103 F CA -0.119 57.852 58.000 -0.048 0.000 1.445 103 F CB -0.053 38.905 39.000 -0.070 0.000 1.119 103 F HN -0.114 nan 8.300 nan 0.000 0.573 104 I N -0.253 120.365 120.570 0.081 0.000 2.270 104 I HA -0.077 4.094 4.170 0.000 0.000 0.239 104 I C 0.631 176.759 176.117 0.019 0.000 1.080 104 I CA 0.516 61.844 61.300 0.047 0.000 1.383 104 I CB -0.393 37.631 38.000 0.040 0.000 1.097 104 I HN -0.094 nan 8.210 nan 0.000 0.420 105 E N 1.251 121.456 120.200 0.008 0.000 2.415 105 E HA 0.219 4.569 4.350 0.000 0.000 0.263 105 E C 0.823 177.415 176.600 -0.013 0.000 0.995 105 E CA 0.700 57.102 56.400 0.005 0.000 0.915 105 E CB 0.404 30.125 29.700 0.034 0.000 0.951 105 E HN 0.515 nan 8.360 nan 0.000 0.449 106 G N 2.384 111.170 108.800 -0.024 0.000 2.194 106 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 106 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 106 G C 0.321 175.209 174.900 -0.020 0.000 0.987 106 G CA 0.149 45.234 45.100 -0.025 0.000 0.635 106 G HN 0.393 nan 8.290 nan 0.000 0.520 107 K N 0.084 120.473 120.400 -0.018 0.000 2.090 107 K HA 0.631 4.952 4.320 0.000 0.000 0.250 107 K C 0.813 177.390 176.600 -0.039 0.000 1.004 107 K CA -0.115 56.156 56.287 -0.026 0.000 0.919 107 K CB 0.952 33.436 32.500 -0.027 0.000 1.045 107 K HN 0.417 nan 8.250 nan 0.000 0.471 108 C N 2.177 121.444 119.300 -0.055 0.000 2.605 108 C HA 0.143 4.603 4.460 0.000 0.000 0.404 108 C C 2.094 177.027 174.990 -0.096 0.000 1.284 108 C CA -0.418 58.565 59.018 -0.060 0.000 2.199 108 C CB -0.263 27.437 27.740 -0.066 0.000 2.647 108 C HN 0.686 nan 8.230 nan 0.000 0.604 109 V N 3.346 123.224 119.914 -0.060 0.000 2.720 109 V HA -0.071 4.050 4.120 0.000 0.000 0.256 109 V C 1.938 177.833 176.094 -0.330 0.000 1.082 109 V CA 2.334 64.591 62.300 -0.073 0.000 1.101 109 V CB -1.409 30.470 31.823 0.093 0.000 0.693 109 V HN 1.018 nan 8.190 nan 0.000 0.479 110 S N -0.555 114.896 115.700 -0.414 0.000 2.527 110 S HA -0.011 4.460 4.470 0.000 0.000 0.222 110 S C 0.959 175.205 174.600 -0.590 0.000 0.985 110 S CA 0.473 58.171 58.200 -0.837 0.000 0.921 110 S CB -0.496 62.410 63.200 -0.490 0.000 0.772 110 S HN 0.572 nan 8.310 nan 0.000 0.529 111 D N 1.921 122.108 120.400 -0.355 0.000 2.826 111 D HA 0.252 4.892 4.640 0.000 0.000 0.247 111 D C 1.125 177.265 176.300 -0.267 0.000 1.238 111 D CA 0.013 53.865 54.000 -0.247 0.000 0.894 111 D CB -0.284 40.431 40.800 -0.140 0.000 1.100 111 D HN 0.488 nan 8.370 nan 0.000 0.453 112 I N 0.099 120.412 120.570 -0.428 0.000 2.163 112 I HA -0.262 3.909 4.170 0.000 0.000 0.240 112 I C 2.269 178.263 176.117 -0.205 0.000 1.081 112 I CA 0.992 62.037 61.300 -0.425 0.000 1.353 112 I CB -0.057 37.416 38.000 -0.877 0.000 1.054 112 I HN -0.033 nan 8.210 nan 0.000 0.407 113 K N 0.328 120.629 120.400 -0.166 0.000 2.211 113 K HA -0.165 4.155 4.320 0.000 0.000 0.203 113 K C 2.059 178.663 176.600 0.007 0.000 1.050 113 K CA 1.022 57.292 56.287 -0.028 0.000 0.945 113 K CB -0.192 32.299 32.500 -0.015 0.000 0.732 113 K HN 0.154 nan 8.250 nan 0.000 0.451 114 L N 1.554 122.750 121.223 -0.044 0.000 2.027 114 L HA -0.102 4.238 4.340 0.000 0.000 0.206 114 L C 1.901 178.752 176.870 -0.031 0.000 1.074 114 L CA 1.508 56.327 54.840 -0.035 0.000 0.745 114 L CB -0.281 41.749 42.059 -0.047 0.000 0.898 114 L HN 0.076 nan 8.230 nan 0.000 0.433 115 I N -0.893 119.659 120.570 -0.029 0.000 2.286 115 I HA -0.326 3.844 4.170 0.000 0.000 0.248 115 I C 2.591 178.690 176.117 -0.031 0.000 1.115 115 I CA 1.452 62.743 61.300 -0.015 0.000 1.392 115 I CB -0.655 37.343 38.000 -0.004 0.000 1.065 115 I HN 0.467 nan 8.210 nan 0.000 0.418 116 H N 0.752 119.777 119.070 -0.075 0.000 2.321 116 H HA -0.238 4.319 4.556 0.000 0.000 0.300 116 H C 1.780 177.056 175.328 -0.087 0.000 1.087 116 H CA 2.383 58.399 56.048 -0.054 0.000 1.319 116 H CB 0.044 29.804 29.762 -0.002 0.000 1.379 116 H HN 0.337 nan 8.280 nan 0.000 0.501 117 D N -0.117 120.266 120.400 -0.028 0.000 2.117 117 D HA -0.136 4.505 4.640 0.000 0.000 0.197 117 D C 2.361 178.528 176.300 -0.221 0.000 0.987 117 D CA 1.206 55.148 54.000 -0.096 0.000 0.829 117 D CB 0.067 40.846 40.800 -0.033 0.000 0.961 117 D HN 0.473 nan 8.370 nan 0.000 0.460 118 Q N -0.689 118.946 119.800 -0.275 0.000 2.119 118 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 118 Q C 2.343 177.887 176.000 -0.760 0.000 0.972 118 Q CA 0.988 56.478 55.803 -0.521 0.000 0.847 118 Q CB -0.103 28.311 28.738 -0.539 0.000 0.903 118 Q HN 0.449 nan 8.270 nan 0.000 0.433 119 M N 0.255 119.522 119.600 -0.556 0.000 2.117 119 M HA -0.164 4.316 4.480 0.000 0.000 0.262 119 M C 2.157 178.215 176.300 -0.403 0.000 1.065 119 M CA 1.357 56.373 55.300 -0.473 0.000 1.114 119 M CB -0.282 32.142 32.600 -0.293 0.000 1.361 119 M HN 0.221 nan 8.290 nan 0.000 0.408 120 L N -0.511 120.485 121.223 -0.379 0.000 2.017 120 L HA -0.115 4.225 4.340 0.000 0.000 0.208 120 L C 2.725 179.464 176.870 -0.217 0.000 1.073 120 L CA 1.422 56.089 54.840 -0.289 0.000 0.745 120 L CB -1.248 40.654 42.059 -0.262 0.000 0.894 120 L HN 0.396 nan 8.230 nan 0.000 0.432 121 G N -0.597 108.073 108.800 -0.217 0.000 2.408 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 121 G C 1.692 176.541 174.900 -0.086 0.000 1.150 121 G CA 0.728 45.745 45.100 -0.137 0.000 0.776 121 G HN 0.464 nan 8.290 nan 0.000 0.542 122 A N 0.368 123.084 122.820 -0.174 0.000 2.066 122 A HA 0.137 4.457 4.320 0.000 0.000 0.218 122 A C 2.369 180.103 177.584 0.249 0.000 1.157 122 A CA 2.183 54.251 52.037 0.050 0.000 0.670 122 A CB -0.410 18.544 19.000 -0.075 0.000 0.804 122 A HN 0.519 nan 8.150 nan 0.000 0.453 123 T N -4.291 110.227 114.554 -0.060 0.000 3.054 123 T HA 0.212 4.562 4.350 0.000 0.000 0.255 123 T C 1.500 175.947 174.700 -0.422 0.000 1.035 123 T CA 0.553 62.424 62.100 -0.382 0.000 0.941 123 T CB -0.269 68.209 68.868 -0.651 0.000 1.026 123 T HN 0.277 nan 8.240 nan 0.000 0.533 124 M N 1.540 121.065 119.600 -0.126 0.000 2.195 124 M HA -0.122 4.358 4.480 0.000 0.000 0.260 124 M C 1.911 178.203 176.300 -0.014 0.000 1.066 124 M CA 1.870 57.127 55.300 -0.072 0.000 1.089 124 M CB -0.321 32.283 32.600 0.006 0.000 1.377 124 M HN 0.626 nan 8.290 nan 0.000 0.411 125 Y N -0.730 119.585 120.300 0.025 0.000 2.571 125 Y HA -0.124 4.426 4.550 0.001 0.000 0.294 125 Y C 1.110 177.112 175.900 0.170 0.000 1.141 125 Y CA 0.846 59.003 58.100 0.094 0.000 1.308 125 Y CB -0.950 37.587 38.460 0.127 0.000 1.002 125 Y HN 0.505 nan 8.280 nan 0.000 0.551 126 Y N -1.557 118.452 120.300 -0.485 0.000 2.791 126 Y HA 0.379 4.930 4.550 0.000 0.000 0.263 126 Y C 1.559 177.330 175.900 -0.215 0.000 1.089 126 Y CA -0.226 57.656 58.100 -0.364 0.000 1.253 126 Y CB -0.531 37.600 38.460 -0.548 0.000 1.360 126 Y HN 0.069 nan 8.280 nan 0.000 0.569 127 S N 0.027 115.471 115.700 -0.426 0.000 2.470 127 S HA 0.242 4.712 4.470 0.000 0.000 0.225 127 S C 1.920 176.436 174.600 -0.140 0.000 1.006 127 S CA 0.678 58.682 58.200 -0.327 0.000 0.934 127 S CB -0.680 62.306 63.200 -0.355 0.000 0.778 127 S HN 1.254 nan 8.310 nan 0.000 0.517 128 G N 1.005 109.750 108.800 -0.092 0.000 2.187 128 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 128 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 128 G C 0.593 175.470 174.900 -0.039 0.000 1.000 128 G CA 0.472 45.542 45.100 -0.051 0.000 0.718 128 G HN 1.314 nan 8.290 nan 0.000 0.519 129 S N -2.487 113.186 115.700 -0.045 0.000 3.358 129 S HA -0.010 4.460 4.470 0.000 0.000 0.309 129 S C 1.596 176.207 174.600 0.018 0.000 1.247 129 S CA 2.028 60.223 58.200 -0.008 0.000 0.961 129 S CB -1.323 61.889 63.200 0.019 0.000 1.074 129 S HN 2.591 nan 8.310 nan 0.000 0.625 130 G N -1.578 107.218 108.800 -0.006 0.000 2.349 130 G HA2 0.675 4.635 3.960 0.000 0.000 0.294 130 G HA3 0.675 4.635 3.960 0.000 0.000 0.294 130 G C 0.024 174.912 174.900 -0.019 0.000 1.380 130 G CA 0.653 45.763 45.100 0.017 0.000 0.811 130 G HN 1.569 nan 8.290 nan 0.000 0.519 131 G N -0.942 107.846 108.800 -0.020 0.000 2.569 131 G HA2 0.087 4.048 3.960 0.000 0.000 0.259 131 G HA3 0.087 4.048 3.960 0.000 0.000 0.259 131 G C 1.228 176.080 174.900 -0.079 0.000 1.263 131 G CA 0.598 45.648 45.100 -0.083 0.000 0.928 131 G HN 2.154 nan 8.290 nan 0.000 0.572 132 L N 0.200 121.370 121.223 -0.089 0.000 2.040 132 L HA -0.214 4.126 4.340 0.000 0.000 0.228 132 L C 3.119 179.980 176.870 -0.015 0.000 1.092 132 L CA 3.577 58.384 54.840 -0.055 0.000 0.805 132 L CB -1.042 40.992 42.059 -0.040 0.000 0.905 132 L HN 0.962 nan 8.230 nan 0.000 0.443 133 V N -1.083 118.821 119.914 -0.018 0.000 2.427 133 V HA -0.296 3.824 4.120 0.000 0.000 0.248 133 V C 2.457 178.528 176.094 -0.038 0.000 1.051 133 V CA 1.962 64.244 62.300 -0.029 0.000 1.048 133 V CB -0.632 31.114 31.823 -0.127 0.000 0.666 133 V HN 0.580 nan 8.190 nan 0.000 0.456 134 M N 0.837 120.424 119.600 -0.023 0.000 2.229 134 M HA -0.055 4.425 4.480 0.000 0.000 0.264 134 M C 1.786 178.137 176.300 0.084 0.000 1.063 134 M CA 1.472 56.785 55.300 0.023 0.000 1.114 134 M CB -0.918 31.718 32.600 0.060 0.000 1.387 134 M HN 0.310 nan 8.290 nan 0.000 0.420 135 N N -0.679 118.073 118.700 0.086 0.000 2.120 135 N HA -0.117 4.623 4.740 0.000 0.000 0.188 135 N C 1.568 177.148 175.510 0.117 0.000 1.024 135 N CA 2.031 55.173 53.050 0.153 0.000 0.852 135 N CB -0.849 37.681 38.487 0.071 0.000 1.003 135 N HN 0.396 nan 8.380 nan 0.000 0.424 136 T N 1.481 116.077 114.554 0.071 0.000 2.737 136 T HA 0.038 4.388 4.350 0.000 0.000 0.265 136 T C 2.076 176.808 174.700 0.053 0.000 1.038 136 T CA 0.649 62.788 62.100 0.065 0.000 1.144 136 T CB -0.214 68.693 68.868 0.064 0.000 0.866 136 T HN 0.167 nan 8.240 nan 0.000 0.434 137 I N 1.204 121.792 120.570 0.030 0.000 2.208 137 I HA -0.194 3.976 4.170 0.000 0.000 0.245 137 I C 2.693 178.857 176.117 0.078 0.000 1.097 137 I CA 0.979 62.287 61.300 0.013 0.000 1.363 137 I CB -0.389 37.578 38.000 -0.056 0.000 1.051 137 I HN 0.195 nan 8.210 nan 0.000 0.413 138 S N -0.136 115.627 115.700 0.105 0.000 2.359 138 S HA -0.251 4.219 4.470 0.000 0.000 0.224 138 S C 2.184 176.819 174.600 0.059 0.000 1.035 138 S CA 1.521 59.796 58.200 0.124 0.000 1.018 138 S CB -0.655 62.630 63.200 0.143 0.000 0.876 138 S HN 0.578 nan 8.310 nan 0.000 0.448 139 C N 1.434 120.752 119.300 0.031 0.000 2.413 139 C HA -0.046 4.415 4.460 0.000 0.000 0.276 139 C C 2.635 177.635 174.990 0.017 0.000 1.248 139 C CA 0.841 59.840 59.018 -0.030 0.000 1.742 139 C CB -1.310 26.435 27.740 0.008 0.000 2.017 139 C HN 0.414 nan 8.230 nan 0.000 0.481 140 V N 0.648 120.600 119.914 0.063 0.000 2.343 140 V HA -0.195 3.926 4.120 0.000 0.000 0.247 140 V C 2.162 178.325 176.094 0.114 0.000 1.051 140 V CA 2.589 64.939 62.300 0.083 0.000 1.036 140 V CB -0.858 31.006 31.823 0.069 0.000 0.654 140 V HN 0.604 nan 8.190 nan 0.000 0.451 141 D N 0.042 120.536 120.400 0.155 0.000 2.104 141 D HA -0.184 4.456 4.640 0.000 0.000 0.194 141 D C 2.025 178.523 176.300 0.331 0.000 0.994 141 D CA 1.508 55.654 54.000 0.243 0.000 0.830 141 D CB -0.156 40.845 40.800 0.335 0.000 0.959 141 D HN 0.388 nan 8.370 nan 0.000 0.452 142 L N -0.079 121.284 121.223 0.232 0.000 2.093 142 L HA -0.065 4.275 4.340 0.000 0.000 0.208 142 L C 2.602 179.672 176.870 0.332 0.000 1.085 142 L CA 1.007 56.005 54.840 0.262 0.000 0.755 142 L CB -0.510 41.392 42.059 -0.263 0.000 0.904 142 L HN 0.091 nan 8.230 nan 0.000 0.435 143 A N 0.190 123.110 122.820 0.166 0.000 1.933 143 A HA -0.145 4.175 4.320 0.000 0.000 0.218 143 A C 2.258 179.969 177.584 0.210 0.000 1.175 143 A CA 1.326 53.473 52.037 0.183 0.000 0.628 143 A CB -0.613 18.483 19.000 0.160 0.000 0.814 143 A HN 0.348 nan 8.150 nan 0.000 0.444 144 L N -2.717 118.602 121.223 0.160 0.000 2.046 144 L HA -0.211 4.130 4.340 0.000 0.000 0.208 144 L C 2.613 179.522 176.870 0.064 0.000 1.077 144 L CA 1.380 56.251 54.840 0.052 0.000 0.747 144 L CB -0.555 41.456 42.059 -0.080 0.000 0.896 144 L HN 0.597 nan 8.230 nan 0.000 0.432 145 W N 0.654 122.056 121.300 0.170 0.000 2.358 145 W HA -0.227 4.433 4.660 0.001 0.000 0.303 145 W C 2.405 178.935 176.519 0.018 0.000 1.208 145 W CA 1.396 58.821 57.345 0.134 0.000 1.274 145 W CB -0.285 29.265 29.460 0.151 0.000 1.138 145 W HN 0.230 nan 8.180 nan 0.000 0.515 146 D N 0.087 120.685 120.400 0.329 0.000 2.084 146 D HA -0.219 4.421 4.640 0.000 0.000 0.194 146 D C 2.047 178.431 176.300 0.141 0.000 0.990 146 D CA 1.537 55.642 54.000 0.174 0.000 0.826 146 D CB -0.416 40.586 40.800 0.337 0.000 0.971 146 D HN -0.023 nan 8.370 nan 0.000 0.453 147 L N -0.305 121.029 121.223 0.185 0.000 2.012 147 L HA -0.083 4.257 4.340 0.000 0.000 0.210 147 L C 2.052 179.020 176.870 0.163 0.000 1.073 147 L CA 1.663 56.600 54.840 0.163 0.000 0.748 147 L CB -1.142 41.011 42.059 0.155 0.000 0.891 147 L HN 0.123 nan 8.230 nan 0.000 0.431 148 F N 0.654 120.595 119.950 -0.016 0.000 2.095 148 F HA -0.049 4.478 4.527 0.000 0.000 0.298 148 F C 2.234 178.023 175.800 -0.019 0.000 1.104 148 F CA 1.590 59.561 58.000 -0.048 0.000 1.232 148 F CB -1.136 37.782 39.000 -0.137 0.000 0.987 148 F HN 0.150 nan 8.300 nan 0.000 0.475 149 G N -0.135 108.620 108.800 -0.074 0.000 2.422 149 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 149 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 149 G C 1.783 176.592 174.900 -0.152 0.000 1.146 149 G CA 0.737 45.713 45.100 -0.207 0.000 0.769 149 G HN 0.364 nan 8.290 nan 0.000 0.547 150 K N -0.157 120.210 120.400 -0.056 0.000 2.155 150 K HA 0.087 4.407 4.320 0.000 0.000 0.203 150 K C 2.513 179.098 176.600 -0.025 0.000 1.052 150 K CA 0.552 56.830 56.287 -0.015 0.000 0.948 150 K CB -0.026 32.504 32.500 0.051 0.000 0.728 150 K HN 0.208 nan 8.250 nan 0.000 0.448 151 V N 0.753 120.649 119.914 -0.029 0.000 2.323 151 V HA -0.184 3.936 4.120 0.000 0.000 0.244 151 V C 2.137 178.181 176.094 -0.084 0.000 1.041 151 V CA 1.370 63.658 62.300 -0.021 0.000 1.025 151 V CB -0.130 31.714 31.823 0.036 0.000 0.656 151 V HN 0.056 nan 8.190 nan 0.000 0.451 152 V N 0.211 120.003 119.914 -0.203 0.000 2.548 152 V HA 0.105 4.225 4.120 0.000 0.000 0.249 152 V C 1.757 177.758 176.094 -0.157 0.000 1.055 152 V CA 1.611 63.768 62.300 -0.238 0.000 1.065 152 V CB -0.728 30.815 31.823 -0.467 0.000 0.681 152 V HN 0.813 nan 8.190 nan 0.000 0.462 153 G N 0.074 108.793 108.800 -0.135 0.000 2.164 153 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 153 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 153 G C -0.333 174.506 174.900 -0.102 0.000 1.031 153 G CA 0.149 45.196 45.100 -0.088 0.000 0.730 153 G HN 0.406 nan 8.290 nan 0.000 0.501 154 L N -0.683 120.455 121.223 -0.142 0.000 2.393 154 L HA 0.574 4.914 4.340 0.000 0.000 0.260 154 L C -2.417 174.361 176.870 -0.154 0.000 1.002 154 L CA -2.651 52.097 54.840 -0.153 0.000 0.818 154 L CB 2.725 44.672 42.059 -0.188 0.000 1.369 154 L HN -0.126 nan 8.230 nan 0.000 0.412 155 P HA 0.106 nan 4.420 nan 0.000 0.274 155 P C 0.732 177.950 177.300 -0.136 0.000 1.231 155 P CA -0.415 62.648 63.100 -0.062 0.000 0.790 155 P CB 1.024 32.739 31.700 0.025 0.000 0.951 156 V N 2.178 121.989 119.914 -0.171 0.000 2.392 156 V HA -0.278 3.842 4.120 0.000 0.000 0.249 156 V C 2.086 178.174 176.094 -0.010 0.000 1.059 156 V CA 2.159 64.338 62.300 -0.201 0.000 1.051 156 V CB -1.686 29.771 31.823 -0.611 0.000 0.658 156 V HN 0.659 nan 8.190 nan 0.000 0.455 157 Y N 1.140 121.545 120.300 0.175 0.000 2.315 157 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 157 Y C 2.145 178.032 175.900 -0.021 0.000 1.154 157 Y CA 1.478 59.589 58.100 0.019 0.000 1.229 157 Y CB -0.594 37.825 38.460 -0.068 0.000 0.980 157 Y HN 0.150 nan 8.280 nan 0.000 0.540 158 K N 0.506 120.552 120.400 -0.589 0.000 2.186 158 K HA 0.082 4.402 4.320 0.000 0.000 0.202 158 K C 1.980 178.474 176.600 -0.177 0.000 1.052 158 K CA 1.004 57.014 56.287 -0.463 0.000 0.965 158 K CB -0.104 32.060 32.500 -0.560 0.000 0.746 158 K HN 0.368 nan 8.250 nan 0.000 0.457 159 L N 1.038 122.188 121.223 -0.121 0.000 2.131 159 L HA -0.143 4.197 4.340 0.000 0.000 0.210 159 L C 2.024 178.926 176.870 0.054 0.000 1.092 159 L CA 1.002 55.843 54.840 0.003 0.000 0.759 159 L CB -0.340 41.782 42.059 0.106 0.000 0.903 159 L HN 0.170 nan 8.230 nan 0.000 0.435 160 L N -0.545 120.680 121.223 0.003 0.000 2.552 160 L HA 0.046 4.387 4.340 0.000 0.000 0.227 160 L C 1.331 178.226 176.870 0.040 0.000 1.146 160 L CA 0.744 55.590 54.840 0.012 0.000 0.858 160 L CB -0.349 41.682 42.059 -0.046 0.000 0.969 160 L HN 0.519 nan 8.230 nan 0.000 0.451 161 G N -0.963 107.853 108.800 0.027 0.000 2.164 161 G HA2 0.063 4.024 3.960 0.000 0.000 0.154 161 G HA3 0.063 4.024 3.960 0.000 0.000 0.154 161 G C 0.501 175.428 174.900 0.044 0.000 1.014 161 G CA -0.320 44.801 45.100 0.036 0.000 0.683 161 G HN 0.709 nan 8.290 nan 0.000 0.500 162 G N -0.773 108.060 108.800 0.054 0.000 2.758 162 G HA2 0.430 4.391 3.960 0.000 0.000 0.686 162 G HA3 0.430 4.391 3.960 0.000 0.000 0.686 162 G C 0.380 175.389 174.900 0.181 0.000 1.389 162 G CA 0.748 45.929 45.100 0.136 0.000 0.845 162 G HN 2.127 nan 8.290 nan 0.000 0.572 163 A N -0.585 122.368 122.820 0.221 0.000 2.388 163 A HA 0.703 5.023 4.320 0.000 0.000 0.257 163 A C 1.614 179.192 177.584 -0.009 0.000 1.095 163 A CA 0.649 52.690 52.037 0.006 0.000 0.791 163 A CB 0.952 19.846 19.000 -0.177 0.000 1.029 163 A HN 2.342 nan 8.150 nan 0.000 0.489 164 V N -0.478 119.413 119.914 -0.038 0.000 3.483 164 V HA 0.385 4.506 4.120 0.000 0.000 0.301 164 V C 0.341 176.411 176.094 -0.039 0.000 1.389 164 V CA 0.342 62.631 62.300 -0.018 0.000 1.101 164 V CB -1.565 30.263 31.823 0.007 0.000 0.971 164 V HN 0.935 nan 8.190 nan 0.000 0.434 165 R N -1.697 118.754 120.500 -0.082 0.000 2.604 165 R HA 0.487 4.827 4.340 0.000 0.000 0.270 165 R C -0.917 175.287 176.300 -0.159 0.000 1.052 165 R CA -0.588 55.456 56.100 -0.094 0.000 0.902 165 R CB 1.137 31.385 30.300 -0.087 0.000 1.233 165 R HN -0.049 nan 8.270 nan 0.000 0.455 166 D N 1.137 121.452 120.400 -0.143 0.000 2.312 166 D HA -0.090 4.550 4.640 0.000 0.000 0.211 166 D C -0.013 176.069 176.300 -0.364 0.000 0.964 166 D CA 1.435 55.290 54.000 -0.242 0.000 0.877 166 D CB 0.465 41.205 40.800 -0.099 0.000 0.924 166 D HN 0.670 nan 8.370 nan 0.000 0.515 167 E N -0.409 119.665 120.200 -0.209 0.000 2.392 167 E HA 0.389 4.739 4.350 0.000 0.000 0.279 167 E C -1.272 175.241 176.600 -0.145 0.000 0.964 167 E CA -0.747 55.550 56.400 -0.171 0.000 0.777 167 E CB 1.302 30.982 29.700 -0.034 0.000 1.249 167 E HN -0.169 nan 8.360 nan 0.000 0.449 168 I N 2.410 122.888 120.570 -0.153 0.000 2.353 168 I HA 0.172 4.342 4.170 0.000 0.000 0.293 168 I C -0.020 175.985 176.117 -0.187 0.000 0.992 168 I CA -0.702 60.454 61.300 -0.239 0.000 1.268 168 I CB 1.538 39.298 38.000 -0.399 0.000 1.387 168 I HN 0.520 nan 8.210 nan 0.000 0.478 169 Q N 5.627 125.317 119.800 -0.182 0.000 2.245 169 Q HA 0.635 4.975 4.340 0.000 0.000 0.256 169 Q C -1.589 174.357 176.000 -0.090 0.000 0.942 169 Q CA -0.577 55.209 55.803 -0.028 0.000 0.896 169 Q CB 1.912 30.663 28.738 0.021 0.000 1.272 169 Q HN 0.401 nan 8.270 nan 0.000 0.442 170 F N 1.335 121.373 119.950 0.147 0.000 2.538 170 F HA 0.501 5.028 4.527 0.000 0.000 0.325 170 F C -0.579 175.442 175.800 0.368 0.000 1.066 170 F CA -1.104 57.057 58.000 0.268 0.000 0.946 170 F CB 1.485 40.681 39.000 0.326 0.000 1.199 170 F HN 0.625 nan 8.300 nan 0.000 0.473 171 Y N 0.588 121.154 120.300 0.444 0.000 2.549 171 Y HA 0.901 5.451 4.550 0.001 0.000 0.339 171 Y C -1.036 174.860 175.900 -0.008 0.000 1.053 171 Y CA -2.008 56.182 58.100 0.150 0.000 1.105 171 Y CB 0.952 39.454 38.460 0.070 0.000 1.258 171 Y HN 0.682 nan 8.280 nan 0.000 0.478 172 A N 1.658 124.355 122.820 -0.204 0.000 2.330 172 A HA 0.691 5.012 4.320 0.000 0.000 0.327 172 A C -0.776 176.731 177.584 -0.128 0.000 1.155 172 A CA -0.797 50.931 52.037 -0.514 0.000 0.803 172 A CB 0.675 18.978 19.000 -1.162 0.000 1.208 172 A HN 0.801 nan 8.150 nan 0.000 0.477 173 T N 1.407 115.879 114.554 -0.136 0.000 2.749 173 T HA 0.712 5.063 4.350 0.000 0.000 0.287 173 T C 0.348 174.825 174.700 -0.371 0.000 0.970 173 T CA 0.442 62.509 62.100 -0.055 0.000 0.980 173 T CB 1.147 70.078 68.868 0.105 0.000 0.924 173 T HN 1.620 nan 8.240 nan 0.000 0.456 174 G N 0.849 109.286 108.800 -0.604 0.000 2.315 174 G HA2 0.485 4.446 3.960 0.000 0.000 0.294 174 G HA3 0.485 4.446 3.960 0.000 0.000 0.294 174 G C 0.242 174.675 174.900 -0.778 0.000 1.300 174 G CA -0.173 44.066 45.100 -1.434 0.000 0.843 174 G HN 0.624 nan 8.290 nan 0.000 0.527 175 A N -0.757 121.624 122.820 -0.732 0.000 2.206 175 A HA 0.340 4.661 4.320 0.000 0.000 0.211 175 A C 1.120 178.625 177.584 -0.131 0.000 1.158 175 A CA 0.909 52.834 52.037 -0.187 0.000 0.761 175 A CB -0.073 18.949 19.000 0.037 0.000 0.801 175 A HN 0.282 nan 8.150 nan 0.000 0.473 176 R N -0.564 119.818 120.500 -0.196 0.000 2.587 176 R HA 0.261 4.602 4.340 0.000 0.000 0.283 176 R C -2.562 173.695 176.300 -0.071 0.000 1.472 176 R CA -2.001 54.035 56.100 -0.106 0.000 1.578 176 R CB 0.156 30.398 30.300 -0.096 0.000 1.130 176 R HN 0.146 nan 8.270 nan 0.000 0.602 177 P HA -0.175 nan 4.420 nan 0.000 0.216 177 P C 0.950 178.233 177.300 -0.029 0.000 1.150 177 P CA 1.226 64.388 63.100 0.104 0.000 0.837 177 P CB 0.329 32.145 31.700 0.192 0.000 0.786 178 D N -0.124 120.218 120.400 -0.097 0.000 2.149 178 D HA -0.169 4.471 4.640 0.000 0.000 0.198 178 D C 1.865 178.066 176.300 -0.166 0.000 0.990 178 D CA 1.301 55.191 54.000 -0.184 0.000 0.839 178 D CB -1.182 39.546 40.800 -0.119 0.000 0.948 178 D HN 0.215 nan 8.370 nan 0.000 0.460 179 L N 0.257 121.427 121.223 -0.089 0.000 2.156 179 L HA 0.048 4.388 4.340 0.000 0.000 0.208 179 L C 2.830 179.704 176.870 0.006 0.000 1.095 179 L CA 0.862 55.672 54.840 -0.051 0.000 0.770 179 L CB -0.436 41.603 42.059 -0.034 0.000 0.914 179 L HN 0.059 nan 8.230 nan 0.000 0.439 180 A N 0.280 123.136 122.820 0.060 0.000 1.933 180 A HA -0.245 4.076 4.320 0.000 0.000 0.218 180 A C 2.397 180.164 177.584 0.305 0.000 1.175 180 A CA 1.799 54.016 52.037 0.301 0.000 0.628 180 A CB -0.391 18.748 19.000 0.232 0.000 0.814 180 A HN 0.314 nan 8.150 nan 0.000 0.444 181 K N -0.017 120.330 120.400 -0.089 0.000 2.057 181 K HA -0.183 4.137 4.320 0.000 0.000 0.207 181 K C 1.785 178.299 176.600 -0.144 0.000 1.049 181 K CA 1.639 57.730 56.287 -0.327 0.000 0.931 181 K CB -0.194 31.734 32.500 -0.954 0.000 0.714 181 K HN 0.627 nan 8.250 nan 0.000 0.440 182 E N 0.071 120.196 120.200 -0.125 0.000 2.204 182 E HA -0.167 4.183 4.350 0.000 0.000 0.195 182 E C 1.761 178.312 176.600 -0.082 0.000 0.990 182 E CA 1.143 57.485 56.400 -0.096 0.000 0.821 182 E CB -0.041 29.611 29.700 -0.080 0.000 0.750 182 E HN 0.421 nan 8.360 nan 0.000 0.477 183 M N -0.806 118.764 119.600 -0.050 0.000 2.618 183 M HA 0.076 4.556 4.480 0.000 0.000 0.240 183 M C 1.181 177.295 176.300 -0.311 0.000 1.123 183 M CA 0.724 55.940 55.300 -0.141 0.000 1.060 183 M CB 0.703 33.271 32.600 -0.053 0.000 1.535 183 M HN 0.313 nan 8.290 nan 0.000 0.507 184 G N 0.166 108.850 108.800 -0.194 0.000 2.176 184 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 184 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 184 G C 0.031 174.828 174.900 -0.172 0.000 0.986 184 G CA -0.622 44.352 45.100 -0.209 0.000 0.643 184 G HN 0.322 nan 8.290 nan 0.000 0.522 185 F N 0.750 120.739 119.950 0.065 0.000 2.535 185 F HA 0.413 4.940 4.527 0.000 0.000 0.332 185 F C 2.206 178.081 175.800 0.125 0.000 1.208 185 F CA 0.277 58.344 58.000 0.113 0.000 1.330 185 F CB 0.432 39.535 39.000 0.173 0.000 1.167 185 F HN 0.156 nan 8.300 nan 0.000 0.597 186 I N -1.191 119.436 120.570 0.096 0.000 3.728 186 I HA 0.493 4.663 4.170 0.000 0.000 0.307 186 I C 0.645 176.208 176.117 -0.923 0.000 1.276 186 I CA 0.408 61.478 61.300 -0.383 0.000 1.285 186 I CB -0.427 37.174 38.000 -0.665 0.000 1.038 186 I HN 0.484 nan 8.210 nan 0.000 0.445 187 G N 0.036 108.323 108.800 -0.854 0.000 2.451 187 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 187 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 187 G C -1.508 173.002 174.900 -0.650 0.000 1.427 187 G CA -0.230 44.028 45.100 -1.403 0.000 0.792 187 G HN 0.262 nan 8.290 nan 0.000 0.498 188 G N -0.284 108.244 108.800 -0.453 0.000 2.707 188 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 188 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 188 G C -1.068 173.767 174.900 -0.107 0.000 1.442 188 G CA -0.563 44.515 45.100 -0.036 0.000 1.009 188 G HN 0.555 nan 8.290 nan 0.000 0.515 189 K N 2.767 123.139 120.400 -0.047 0.000 2.235 189 K HA 0.620 4.940 4.320 0.000 0.000 0.266 189 K C -0.105 176.485 176.600 -0.016 0.000 0.980 189 K CA -0.570 55.663 56.287 -0.089 0.000 0.849 189 K CB 0.944 33.447 32.500 0.005 0.000 1.098 189 K HN 0.448 nan 8.250 nan 0.000 0.445 190 M N 5.788 125.382 119.600 -0.010 0.000 2.472 190 M HA 0.413 4.893 4.480 0.000 0.000 0.331 190 M C -2.221 174.135 176.300 0.092 0.000 1.170 190 M CA -2.196 53.127 55.300 0.037 0.000 1.009 190 M CB 1.898 34.527 32.600 0.049 0.000 1.672 190 M HN 0.455 nan 8.290 nan 0.000 0.453 191 P HA 0.178 nan 4.420 nan 0.000 0.282 191 P C -0.805 176.413 177.300 -0.136 0.000 1.249 191 P CA -0.360 62.784 63.100 0.074 0.000 0.806 191 P CB 0.736 32.523 31.700 0.145 0.000 0.984 192 T N -0.723 113.800 114.554 -0.052 0.000 2.904 192 T HA 0.226 4.576 4.350 0.000 0.000 0.290 192 T C 0.892 175.438 174.700 -0.256 0.000 1.018 192 T CA -0.270 61.811 62.100 -0.030 0.000 1.075 192 T CB 0.445 69.409 68.868 0.160 0.000 0.986 192 T HN 0.421 nan 8.240 nan 0.000 0.523 193 H N -0.148 118.942 119.070 0.033 0.000 2.885 193 H HA 0.212 4.768 4.556 0.000 0.000 0.260 193 H C -0.481 174.547 175.328 -0.499 0.000 0.985 193 H CA -0.209 55.691 56.048 -0.246 0.000 1.210 193 H CB 0.418 29.895 29.762 -0.475 0.000 1.466 193 H HN 0.622 nan 8.280 nan 0.000 0.493 194 W N 0.450 121.930 121.300 0.301 0.000 2.820 194 W HA 0.576 5.236 4.660 0.001 0.000 0.350 194 W C 0.453 177.015 176.519 0.072 0.000 1.116 194 W CA -0.819 56.639 57.345 0.189 0.000 1.146 194 W CB 1.304 30.858 29.460 0.157 0.000 1.433 194 W HN -0.028 nan 8.180 nan 0.000 0.561 195 G N -0.115 108.669 108.800 -0.027 0.000 3.105 195 G HA2 0.488 4.448 3.960 0.000 0.000 0.277 195 G HA3 0.488 4.448 3.960 0.000 0.000 0.277 195 G C -2.433 171.856 174.900 -1.018 0.000 1.375 195 G CA -1.360 43.487 45.100 -0.421 0.000 0.962 195 G HN 0.138 nan 8.290 nan 0.000 0.541 196 P HA -0.219 nan 4.420 nan 0.000 0.218 196 P C 1.529 178.649 177.300 -0.301 0.000 1.154 196 P CA 1.963 64.591 63.100 -0.788 0.000 0.872 196 P CB -0.090 31.417 31.700 -0.321 0.000 0.790 197 H N -1.904 117.062 119.070 -0.173 0.000 2.521 197 H HA -0.001 4.555 4.556 0.001 0.000 0.286 197 H C 0.733 176.068 175.328 0.012 0.000 1.034 197 H CA 1.026 57.038 56.048 -0.060 0.000 1.278 197 H CB -0.930 28.799 29.762 -0.055 0.000 1.386 197 H HN 0.210 nan 8.280 nan 0.000 0.567 198 D N 0.922 121.113 120.400 -0.349 0.000 2.350 198 D HA 0.116 4.756 4.640 0.000 0.000 0.213 198 D C 1.532 177.829 176.300 -0.003 0.000 1.031 198 D CA 0.811 54.740 54.000 -0.119 0.000 0.861 198 D CB 0.475 41.250 40.800 -0.041 0.000 0.926 198 D HN 0.565 nan 8.370 nan 0.000 0.520 199 G N 2.196 111.034 108.800 0.063 0.000 2.581 199 G HA2 -0.366 3.594 3.960 0.000 0.000 0.291 199 G HA3 -0.366 3.594 3.960 0.000 0.000 0.291 199 G C 0.720 175.724 174.900 0.174 0.000 1.277 199 G CA 0.440 45.635 45.100 0.159 0.000 0.959 199 G HN 0.146 nan 8.290 nan 0.000 0.554 200 D N 0.449 120.898 120.400 0.081 0.000 2.190 200 D HA -0.086 4.554 4.640 0.000 0.000 0.200 200 D C 2.756 179.054 176.300 -0.002 0.000 0.992 200 D CA 2.016 56.035 54.000 0.033 0.000 0.854 200 D CB -0.515 40.292 40.800 0.011 0.000 0.936 200 D HN 0.725 nan 8.370 nan 0.000 0.462 201 A N 1.133 123.929 122.820 -0.039 0.000 1.898 201 A HA -0.027 4.293 4.320 0.000 0.000 0.216 201 A C 2.439 179.908 177.584 -0.191 0.000 1.181 201 A CA 1.979 53.937 52.037 -0.131 0.000 0.620 201 A CB -1.007 17.883 19.000 -0.184 0.000 0.819 201 A HN 0.305 nan 8.150 nan 0.000 0.442 202 G N 0.020 108.762 108.800 -0.096 0.000 2.418 202 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 202 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 202 G C 1.519 176.517 174.900 0.163 0.000 1.158 202 G CA 1.116 46.228 45.100 0.020 0.000 0.771 202 G HN 0.478 nan 8.290 nan 0.000 0.545 203 I N 0.065 120.709 120.570 0.122 0.000 2.179 203 I HA -0.130 4.040 4.170 0.000 0.000 0.242 203 I C 2.814 178.958 176.117 0.045 0.000 1.088 203 I CA 1.164 62.480 61.300 0.027 0.000 1.357 203 I CB -0.240 37.704 38.000 -0.093 0.000 1.051 203 I HN 0.110 nan 8.210 nan 0.000 0.409 204 R N 1.535 122.043 120.500 0.013 0.000 2.091 204 R HA -0.200 4.140 4.340 0.000 0.000 0.238 204 R C 2.248 178.562 176.300 0.022 0.000 1.136 204 R CA 1.626 57.735 56.100 0.015 0.000 0.959 204 R CB -0.043 30.245 30.300 -0.020 0.000 0.856 204 R HN 0.294 nan 8.270 nan 0.000 0.437 205 K N 0.040 120.430 120.400 -0.017 0.000 2.002 205 K HA -0.121 4.199 4.320 0.000 0.000 0.209 205 K C 1.794 178.503 176.600 0.182 0.000 1.048 205 K CA 1.660 57.963 56.287 0.027 0.000 0.930 205 K CB -0.107 32.296 32.500 -0.162 0.000 0.714 205 K HN 0.237 nan 8.250 nan 0.000 0.438 206 D N 0.480 121.047 120.400 0.278 0.000 2.178 206 D HA -0.089 4.552 4.640 0.000 0.000 0.202 206 D C 1.780 178.179 176.300 0.165 0.000 0.974 206 D CA 0.972 55.144 54.000 0.287 0.000 0.841 206 D CB 0.004 41.000 40.800 0.327 0.000 0.953 206 D HN 0.197 nan 8.370 nan 0.000 0.478 207 A N 1.075 123.977 122.820 0.136 0.000 1.930 207 A HA 0.001 4.321 4.320 0.000 0.000 0.217 207 A C 2.314 179.913 177.584 0.026 0.000 1.175 207 A CA 1.818 53.938 52.037 0.137 0.000 0.627 207 A CB -0.476 18.638 19.000 0.191 0.000 0.815 207 A HN 0.221 nan 8.150 nan 0.000 0.443 208 A N -0.484 122.348 122.820 0.020 0.000 1.930 208 A HA -0.120 4.201 4.320 0.000 0.000 0.217 208 A C 2.249 179.782 177.584 -0.085 0.000 1.175 208 A CA 1.794 53.799 52.037 -0.055 0.000 0.627 208 A CB -0.547 18.449 19.000 -0.007 0.000 0.815 208 A HN 0.630 nan 8.150 nan 0.000 0.443 209 M N -0.254 119.346 119.600 0.001 0.000 2.108 209 M HA -0.139 4.341 4.480 0.000 0.000 0.261 209 M C 1.833 178.107 176.300 -0.043 0.000 1.066 209 M CA 2.050 57.362 55.300 0.020 0.000 1.107 209 M CB -0.201 32.473 32.600 0.124 0.000 1.356 209 M HN 0.200 nan 8.290 nan 0.000 0.406 210 V N 0.794 120.666 119.914 -0.071 0.000 2.379 210 V HA -0.193 3.927 4.120 0.000 0.000 0.245 210 V C 2.729 178.626 176.094 -0.329 0.000 1.044 210 V CA 1.766 63.996 62.300 -0.117 0.000 1.036 210 V CB -1.402 30.404 31.823 -0.030 0.000 0.664 210 V HN 0.656 nan 8.190 nan 0.000 0.453 211 A N 0.268 122.686 122.820 -0.670 0.000 1.908 211 A HA -0.335 3.986 4.320 0.000 0.000 0.218 211 A C 2.029 179.358 177.584 -0.425 0.000 1.181 211 A CA 2.388 53.803 52.037 -1.037 0.000 0.627 211 A CB -0.738 17.575 19.000 -1.144 0.000 0.818 211 A HN 0.628 nan 8.150 nan 0.000 0.445 212 D N -1.217 119.032 120.400 -0.253 0.000 2.097 212 D HA -0.152 4.488 4.640 0.000 0.000 0.195 212 D C 1.896 178.138 176.300 -0.098 0.000 0.989 212 D CA 1.487 55.407 54.000 -0.134 0.000 0.827 212 D CB -0.141 40.609 40.800 -0.083 0.000 0.966 212 D HN 0.240 nan 8.370 nan 0.000 0.456 213 M N -0.012 119.537 119.600 -0.085 0.000 2.296 213 M HA -0.015 4.466 4.480 0.000 0.000 0.265 213 M C 2.120 178.411 176.300 -0.015 0.000 1.064 213 M CA 0.774 56.052 55.300 -0.036 0.000 1.109 213 M CB -0.712 31.889 32.600 0.000 0.000 1.396 213 M HN 0.042 nan 8.290 nan 0.000 0.430 214 R N 1.022 121.495 120.500 -0.045 0.000 2.075 214 R HA -0.105 4.235 4.340 0.000 0.000 0.232 214 R C 2.010 178.315 176.300 0.009 0.000 1.126 214 R CA 1.560 57.667 56.100 0.012 0.000 0.963 214 R CB -0.670 29.636 30.300 0.012 0.000 0.858 214 R HN 0.271 nan 8.270 nan 0.000 0.435 215 E N 1.009 121.190 120.200 -0.031 0.000 2.077 215 E HA -0.187 4.163 4.350 0.000 0.000 0.193 215 E C 1.370 177.955 176.600 -0.025 0.000 0.989 215 E CA 1.524 57.912 56.400 -0.020 0.000 0.800 215 E CB 0.047 29.726 29.700 -0.036 0.000 0.746 215 E HN 0.418 nan 8.360 nan 0.000 0.452 216 K N -0.749 119.626 120.400 -0.041 0.000 2.228 216 K HA -0.004 4.316 4.320 0.000 0.000 0.202 216 K C 2.140 178.688 176.600 -0.087 0.000 1.051 216 K CA 1.058 57.310 56.287 -0.059 0.000 0.960 216 K CB 0.132 32.592 32.500 -0.066 0.000 0.743 216 K HN 0.178 nan 8.250 nan 0.000 0.458 217 C N 0.181 119.437 119.300 -0.072 0.000 2.912 217 C HA 0.311 4.771 4.460 0.000 0.000 0.274 217 C C 0.993 175.963 174.990 -0.033 0.000 1.248 217 C CA -0.099 58.839 59.018 -0.134 0.000 1.694 217 C CB -0.582 27.081 27.740 -0.127 0.000 2.024 217 C HN 0.689 nan 8.230 nan 0.000 0.605 218 G N 1.931 110.744 108.800 0.021 0.000 2.712 218 G HA2 -0.108 3.853 3.960 0.000 0.000 0.683 218 G HA3 -0.108 3.853 3.960 0.000 0.000 0.683 218 G C -1.724 173.239 174.900 0.104 0.000 1.320 218 G CA -0.069 45.061 45.100 0.050 0.000 0.847 218 G HN 0.024 nan 8.290 nan 0.000 0.553 219 P HA 0.058 nan 4.420 nan 0.000 0.220 219 P C 0.715 178.099 177.300 0.141 0.000 1.152 219 P CA 1.611 64.778 63.100 0.111 0.000 0.812 219 P CB 0.189 31.939 31.700 0.084 0.000 0.792 220 D N -1.018 119.465 120.400 0.139 0.000 2.333 220 D HA 0.008 4.648 4.640 0.000 0.000 0.208 220 D C 0.402 176.796 176.300 0.158 0.000 0.984 220 D CA 0.107 54.198 54.000 0.151 0.000 0.873 220 D CB -0.470 40.390 40.800 0.100 0.000 0.935 220 D HN 0.162 nan 8.370 nan 0.000 0.521 221 F N 2.222 122.176 119.950 0.007 0.000 2.471 221 F HA 0.130 4.658 4.527 0.000 0.000 0.365 221 F C 0.009 175.850 175.800 0.070 0.000 1.095 221 F CA -1.219 56.748 58.000 -0.055 0.000 1.174 221 F CB 0.337 39.312 39.000 -0.042 0.000 1.105 221 F HN -0.173 nan 8.300 nan 0.000 0.535 222 W N 7.566 128.533 121.300 -0.556 0.000 2.193 222 W HA 0.331 4.991 4.660 -0.000 0.000 0.338 222 W C -0.692 175.499 176.519 -0.546 0.000 1.310 222 W CA -0.962 56.082 57.345 -0.502 0.000 1.243 222 W CB -0.159 28.962 29.460 -0.564 0.000 1.165 222 W HN 0.336 nan 8.180 nan 0.000 0.566 223 L N 3.904 125.042 121.223 -0.142 0.000 2.408 223 L HA 0.498 4.839 4.340 0.000 0.000 0.268 223 L C -0.451 176.213 176.870 -0.344 0.000 0.986 223 L CA -0.990 53.744 54.840 -0.177 0.000 0.820 223 L CB 1.561 43.602 42.059 -0.030 0.000 1.303 223 L HN 0.228 nan 8.230 nan 0.000 0.411 224 M N 3.699 123.040 119.600 -0.432 0.000 2.575 224 M HA 0.590 5.070 4.480 0.000 0.000 0.284 224 M C -1.146 174.978 176.300 -0.294 0.000 1.253 224 M CA -0.120 54.812 55.300 -0.613 0.000 0.861 224 M CB 2.410 34.171 32.600 -1.399 0.000 1.733 224 M HN 0.271 nan 8.290 nan 0.000 0.462 225 L N 0.927 122.042 121.223 -0.180 0.000 2.341 225 L HA 0.556 4.896 4.340 0.000 0.000 0.278 225 L C -1.015 175.937 176.870 0.136 0.000 1.005 225 L CA -0.632 54.217 54.840 0.015 0.000 0.818 225 L CB 1.739 43.839 42.059 0.067 0.000 1.259 225 L HN 0.635 nan 8.230 nan 0.000 0.418 226 D N 1.939 122.455 120.400 0.193 0.000 2.256 226 D HA 0.235 4.875 4.640 0.000 0.000 0.240 226 D C -0.128 176.348 176.300 0.293 0.000 1.062 226 D CA -0.423 53.758 54.000 0.303 0.000 0.832 226 D CB 1.951 42.960 40.800 0.347 0.000 1.135 226 D HN 0.576 nan 8.370 nan 0.000 0.484 227 C N 3.083 122.581 119.300 0.329 0.000 3.038 227 C HA 0.148 4.608 4.460 0.000 0.000 0.279 227 C C 0.590 175.811 174.990 0.386 0.000 1.276 227 C CA -0.930 58.275 59.018 0.312 0.000 1.697 227 C CB -2.054 25.851 27.740 0.274 0.000 2.032 227 C HN 0.879 nan 8.230 nan 0.000 0.636 228 W N 2.346 123.772 121.300 0.209 0.000 7.479 228 W HA -0.308 4.353 4.660 0.000 0.000 0.423 228 W C 0.903 177.497 176.519 0.125 0.000 1.709 228 W CA 0.979 58.445 57.345 0.202 0.000 1.205 228 W CB -1.389 28.182 29.460 0.184 0.000 2.942 228 W HN 0.623 nan 8.180 nan 0.000 1.617 229 M N -0.422 119.215 119.600 0.062 0.000 2.811 229 M HA -0.388 4.092 4.480 0.000 0.000 0.183 229 M C 1.469 177.765 176.300 -0.007 0.000 0.618 229 M CA 1.565 56.827 55.300 -0.063 0.000 0.633 229 M CB -2.266 30.133 32.600 -0.337 0.000 2.305 229 M HN 0.425 nan 8.290 nan 0.000 0.472 230 S N -1.815 113.951 115.700 0.110 0.000 2.593 230 S HA 0.158 4.628 4.470 0.000 0.000 0.217 230 S C 0.632 175.267 174.600 0.057 0.000 0.966 230 S CA 0.047 58.308 58.200 0.102 0.000 0.914 230 S CB 0.350 63.657 63.200 0.179 0.000 0.776 230 S HN 0.722 nan 8.310 nan 0.000 0.523 231 Q N 0.767 120.608 119.800 0.069 0.000 2.990 231 Q HA 0.603 4.943 4.340 0.000 0.000 0.255 231 Q C -1.494 174.522 176.000 0.027 0.000 1.040 231 Q CA -1.066 54.784 55.803 0.077 0.000 0.897 231 Q CB 0.671 29.560 28.738 0.252 0.000 1.429 231 Q HN 0.494 nan 8.270 nan 0.000 0.497 232 D N -1.971 118.469 120.400 0.067 0.000 2.531 232 D HA 0.270 4.910 4.640 0.000 0.000 0.244 232 D C 0.377 176.704 176.300 0.045 0.000 1.090 232 D CA -0.802 53.209 54.000 0.018 0.000 0.989 232 D CB 0.722 41.532 40.800 0.018 0.000 1.433 232 D HN 0.167 nan 8.370 nan 0.000 0.492 233 V N 0.360 120.275 119.914 0.001 0.000 2.282 233 V HA -0.288 3.832 4.120 0.000 0.000 0.249 233 V C 2.183 178.308 176.094 0.053 0.000 1.057 233 V CA 2.531 64.836 62.300 0.009 0.000 1.032 233 V CB -1.119 30.698 31.823 -0.009 0.000 0.645 233 V HN 0.736 nan 8.190 nan 0.000 0.447 234 N N -0.665 118.074 118.700 0.065 0.000 2.058 234 N HA -0.236 4.504 4.740 0.000 0.000 0.191 234 N C 1.856 177.429 175.510 0.106 0.000 1.037 234 N CA 1.912 55.006 53.050 0.073 0.000 0.848 234 N CB -0.415 38.114 38.487 0.070 0.000 1.021 234 N HN 0.539 nan 8.380 nan 0.000 0.422 235 Y N 0.684 121.002 120.300 0.029 0.000 2.145 235 Y HA -0.092 4.458 4.550 0.001 0.000 0.286 235 Y C 2.283 178.220 175.900 0.062 0.000 1.145 235 Y CA 1.902 60.029 58.100 0.045 0.000 1.148 235 Y CB -0.787 37.701 38.460 0.046 0.000 0.981 235 Y HN 0.198 nan 8.280 nan 0.000 0.507 236 A N -0.992 121.919 122.820 0.151 0.000 1.940 236 A HA -0.204 4.116 4.320 0.000 0.000 0.219 236 A C 2.225 179.832 177.584 0.039 0.000 1.176 236 A CA 2.311 54.401 52.037 0.088 0.000 0.631 236 A CB -1.287 17.777 19.000 0.107 0.000 0.814 236 A HN 0.511 nan 8.150 nan 0.000 0.446 237 T N -0.145 114.444 114.554 0.058 0.000 2.777 237 T HA -0.106 4.245 4.350 0.000 0.000 0.266 237 T C 1.925 176.702 174.700 0.128 0.000 1.040 237 T CA 1.667 63.835 62.100 0.114 0.000 1.141 237 T CB -0.166 68.763 68.868 0.102 0.000 0.868 237 T HN 0.557 nan 8.240 nan 0.000 0.444 238 K N 0.510 120.912 120.400 0.003 0.000 2.057 238 K HA -0.011 4.310 4.320 0.000 0.000 0.207 238 K C 2.179 178.745 176.600 -0.058 0.000 1.049 238 K CA 0.888 57.151 56.287 -0.040 0.000 0.931 238 K CB -0.345 32.084 32.500 -0.118 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.100 122.226 121.223 -0.162 0.000 2.056 239 L HA -0.105 4.236 4.340 0.000 0.000 0.207 239 L C 2.190 179.052 176.870 -0.014 0.000 1.078 239 L CA 1.735 56.503 54.840 -0.120 0.000 0.749 239 L CB -0.689 41.270 42.059 -0.167 0.000 0.901 239 L HN 0.126 nan 8.230 nan 0.000 0.433 240 A N -1.341 121.478 122.820 -0.001 0.000 1.883 240 A HA -0.261 4.059 4.320 0.000 0.000 0.217 240 A C 2.258 179.780 177.584 -0.103 0.000 1.186 240 A CA 1.874 53.889 52.037 -0.037 0.000 0.624 240 A CB -1.030 17.937 19.000 -0.056 0.000 0.822 240 A HN 0.676 nan 8.150 nan 0.000 0.444 241 H N -0.845 118.208 119.070 -0.028 0.000 2.457 241 H HA 0.037 4.593 4.556 0.000 0.000 0.294 241 H C 2.415 177.709 175.328 -0.057 0.000 1.064 241 H CA 1.207 57.230 56.048 -0.042 0.000 1.330 241 H CB -0.132 29.606 29.762 -0.040 0.000 1.395 241 H HN 0.551 nan 8.280 nan 0.000 0.541 242 A N 0.027 122.882 122.820 0.058 0.000 2.066 242 A HA -0.081 4.239 4.320 0.000 0.000 0.218 242 A C 2.366 179.973 177.584 0.040 0.000 1.157 242 A CA 0.885 52.943 52.037 0.035 0.000 0.670 242 A CB -0.449 18.578 19.000 0.045 0.000 0.804 242 A HN 0.428 nan 8.150 nan 0.000 0.453 243 C N -1.553 117.773 119.300 0.044 0.000 2.799 243 C HA 0.442 4.902 4.460 0.000 0.000 0.267 243 C C 2.935 177.901 174.990 -0.040 0.000 1.257 243 C CA -0.230 58.866 59.018 0.130 0.000 1.702 243 C CB -0.845 26.986 27.740 0.150 0.000 1.934 243 C HN 0.711 nan 8.230 nan 0.000 0.594 244 A N 2.531 125.271 122.820 -0.133 0.000 1.917 244 A HA -0.143 4.178 4.320 0.000 0.000 0.219 244 A C 0.046 177.488 177.584 -0.237 0.000 1.182 244 A CA 1.899 53.840 52.037 -0.161 0.000 0.633 244 A CB -1.773 17.132 19.000 -0.158 0.000 0.819 244 A HN 0.443 nan 8.150 nan 0.000 0.448 245 P HA -0.106 nan 4.420 nan 0.000 0.223 245 P C 0.298 177.280 177.300 -0.530 0.000 1.144 245 P CA 0.853 63.614 63.100 -0.563 0.000 0.783 245 P CB -0.113 31.095 31.700 -0.820 0.000 0.771 246 F N -2.388 117.560 119.950 -0.002 0.000 2.641 246 F HA 0.292 4.819 4.527 -0.000 0.000 0.302 246 F C 0.703 176.500 175.800 -0.006 0.000 1.098 246 F CA -0.908 57.093 58.000 0.002 0.000 1.318 246 F CB -1.454 37.550 39.000 0.005 0.000 1.035 246 F HN -0.158 nan 8.300 nan 0.000 0.551 247 N N 1.487 120.219 118.700 0.054 0.000 2.714 247 N HA -0.248 4.492 4.740 0.000 0.000 0.253 247 N C -0.481 175.037 175.510 0.014 0.000 1.024 247 N CA 0.022 53.084 53.050 0.020 0.000 0.726 247 N CB -1.223 37.284 38.487 0.033 0.000 0.908 247 N HN 0.286 nan 8.380 nan 0.000 0.542 248 L N 0.767 121.998 121.223 0.014 0.000 2.462 248 L HA 0.121 4.462 4.340 0.000 0.000 0.272 248 L C 1.657 178.471 176.870 -0.092 0.000 1.166 248 L CA 0.695 55.515 54.840 -0.033 0.000 0.880 248 L CB 0.473 42.529 42.059 -0.006 0.000 1.142 248 L HN 0.344 nan 8.230 nan 0.000 0.473 249 K N 4.215 124.499 120.400 -0.194 0.000 2.057 249 K HA -0.049 4.271 4.320 0.000 0.000 0.206 249 K C -0.541 176.063 176.600 0.007 0.000 1.050 249 K CA 1.575 57.737 56.287 -0.208 0.000 0.935 249 K CB 0.137 32.365 32.500 -0.454 0.000 0.715 249 K HN 0.765 nan 8.250 nan 0.000 0.439 250 W N -0.958 120.265 121.300 -0.128 0.000 3.066 250 W HA 0.442 5.102 4.660 0.001 0.000 0.330 250 W C -2.025 174.484 176.519 -0.017 0.000 1.253 250 W CA -1.294 56.007 57.345 -0.073 0.000 1.187 250 W CB 0.342 29.756 29.460 -0.078 0.000 1.434 250 W HN -0.195 nan 8.180 nan 0.000 0.572 251 I N 2.545 123.359 120.570 0.407 0.000 2.389 251 I HA 0.394 4.564 4.170 0.000 0.000 0.288 251 I C -0.605 175.782 176.117 0.451 0.000 0.999 251 I CA -0.674 60.818 61.300 0.319 0.000 1.129 251 I CB 1.445 39.559 38.000 0.189 0.000 1.288 251 I HN 0.686 nan 8.210 nan 0.000 0.444 252 E N 6.308 126.794 120.200 0.477 0.000 2.204 252 E HA 0.156 4.506 4.350 0.000 0.000 0.276 252 E C -0.178 176.643 176.600 0.368 0.000 0.974 252 E CA -0.513 56.152 56.400 0.441 0.000 0.815 252 E CB 1.085 31.124 29.700 0.566 0.000 1.119 252 E HN 0.657 nan 8.360 nan 0.000 0.393 253 E N 2.889 123.299 120.200 0.349 0.000 2.103 253 E HA -0.316 4.035 4.350 0.000 0.000 0.186 253 E C -0.017 176.782 176.600 0.332 0.000 1.392 253 E CA 0.154 56.778 56.400 0.373 0.000 0.691 253 E CB -1.200 28.689 29.700 0.316 0.000 1.068 253 E HN 0.665 nan 8.360 nan 0.000 0.328 254 C N 0.597 120.088 119.300 0.318 0.000 2.432 254 C HA 0.019 4.480 4.460 0.000 0.000 0.280 254 C C 1.201 176.216 174.990 0.042 0.000 1.353 254 C CA 0.308 59.429 59.018 0.172 0.000 1.766 254 C CB -0.661 27.155 27.740 0.127 0.000 1.924 254 C HN 0.387 nan 8.230 nan 0.000 0.509 255 L N -0.691 120.492 121.223 -0.067 0.000 2.323 255 L HA 0.462 4.803 4.340 0.000 0.000 0.265 255 L C -2.608 174.224 176.870 -0.063 0.000 1.012 255 L CA -2.165 52.556 54.840 -0.199 0.000 0.820 255 L CB 0.583 42.291 42.059 -0.585 0.000 1.334 255 L HN -0.363 nan 8.230 nan 0.000 0.427 256 P HA 0.016 nan 4.420 nan 0.000 0.268 256 P C -1.918 175.303 177.300 -0.132 0.000 1.208 256 P CA -0.818 62.175 63.100 -0.178 0.000 0.777 256 P CB 0.129 31.710 31.700 -0.197 0.000 0.875 257 P HA -0.211 nan 4.420 nan 0.000 0.217 257 P C 0.732 177.747 177.300 -0.474 0.000 1.148 257 P CA 1.826 64.657 63.100 -0.448 0.000 0.828 257 P CB 0.005 31.236 31.700 -0.781 0.000 0.783 258 Q N -0.329 119.236 119.800 -0.392 0.000 2.435 258 Q HA -0.027 4.313 4.340 0.000 0.000 0.207 258 Q C 1.340 177.088 176.000 -0.420 0.000 0.956 258 Q CA 0.645 56.192 55.803 -0.425 0.000 0.917 258 Q CB -0.639 27.984 28.738 -0.192 0.000 0.997 258 Q HN 0.461 nan 8.270 nan 0.000 0.497 259 Q N 0.228 119.862 119.800 -0.277 0.000 3.179 259 Q HA 0.013 4.353 4.340 0.000 0.000 0.328 259 Q C -0.105 175.889 176.000 -0.011 0.000 1.336 259 Q CA -0.198 55.518 55.803 -0.145 0.000 0.939 259 Q CB -0.068 28.567 28.738 -0.171 0.000 1.658 259 Q HN 0.439 nan 8.270 nan 0.000 0.486 260 Y N 0.453 120.858 120.300 0.175 0.000 2.114 260 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 260 Y C 1.834 177.815 175.900 0.136 0.000 1.165 260 Y CA 1.473 59.684 58.100 0.184 0.000 1.148 260 Y CB -0.051 38.461 38.460 0.088 0.000 0.972 260 Y HN 0.357 nan 8.280 nan 0.000 0.504 261 E N -0.552 119.783 120.200 0.225 0.000 2.110 261 E HA -0.123 4.227 4.350 0.000 0.000 0.193 261 E C 2.540 179.188 176.600 0.080 0.000 0.988 261 E CA 1.188 57.665 56.400 0.128 0.000 0.804 261 E CB -0.738 29.013 29.700 0.085 0.000 0.745 261 E HN 0.498 nan 8.360 nan 0.000 0.458 262 G N -0.453 108.363 108.800 0.026 0.000 2.408 262 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 262 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 262 G C 1.213 176.073 174.900 -0.066 0.000 1.150 262 G CA 0.523 45.586 45.100 -0.062 0.000 0.776 262 G HN 0.258 nan 8.290 nan 0.000 0.542 263 Y N 0.340 120.666 120.300 0.044 0.000 2.224 263 Y HA -0.081 4.469 4.550 0.000 0.000 0.289 263 Y C 2.998 178.927 175.900 0.049 0.000 1.146 263 Y CA 1.553 59.683 58.100 0.049 0.000 1.182 263 Y CB -0.033 38.461 38.460 0.056 0.000 0.983 263 Y HN 0.104 nan 8.280 nan 0.000 0.524 264 R N 0.776 121.399 120.500 0.204 0.000 2.073 264 R HA -0.230 4.110 4.340 0.000 0.000 0.234 264 R C 2.191 178.545 176.300 0.090 0.000 1.134 264 R CA 2.023 58.199 56.100 0.127 0.000 0.952 264 R CB -0.317 30.044 30.300 0.101 0.000 0.850 264 R HN 0.421 nan 8.270 nan 0.000 0.433 265 E N 0.084 120.326 120.200 0.070 0.000 2.072 265 E HA -0.201 4.149 4.350 0.000 0.000 0.191 265 E C 1.996 178.629 176.600 0.055 0.000 0.985 265 E CA 1.043 57.472 56.400 0.049 0.000 0.801 265 E CB -0.056 29.662 29.700 0.030 0.000 0.750 265 E HN 0.296 nan 8.360 nan 0.000 0.452 266 L N 1.688 122.944 121.223 0.056 0.000 2.017 266 L HA -0.174 4.166 4.340 0.000 0.000 0.208 266 L C 2.295 179.218 176.870 0.089 0.000 1.073 266 L CA 2.020 56.899 54.840 0.066 0.000 0.745 266 L CB -0.590 41.499 42.059 0.050 0.000 0.894 266 L HN -0.015 nan 8.230 nan 0.000 0.432 267 K N -0.033 120.431 120.400 0.107 0.000 2.103 267 K HA -0.159 4.162 4.320 0.000 0.000 0.207 267 K C 2.172 178.811 176.600 0.064 0.000 1.048 267 K CA 1.636 57.977 56.287 0.089 0.000 0.930 267 K CB -0.248 32.305 32.500 0.088 0.000 0.716 267 K HN 0.355 nan 8.250 nan 0.000 0.444 268 R N -0.187 120.351 120.500 0.062 0.000 2.148 268 R HA 0.046 4.386 4.340 0.000 0.000 0.223 268 R C 1.723 178.061 176.300 0.062 0.000 1.088 268 R CA 1.458 57.589 56.100 0.052 0.000 0.985 268 R CB -0.260 30.066 30.300 0.045 0.000 0.880 268 R HN 0.428 nan 8.270 nan 0.000 0.451 269 N N 0.443 119.189 118.700 0.077 0.000 2.424 269 N HA 0.055 4.795 4.740 0.000 0.000 0.178 269 N C 0.114 175.724 175.510 0.167 0.000 1.060 269 N CA -0.306 52.814 53.050 0.116 0.000 0.901 269 N CB 0.318 38.870 38.487 0.108 0.000 0.979 269 N HN 0.098 nan 8.380 nan 0.000 0.451 270 A N 2.403 125.272 122.820 0.081 0.000 2.520 270 A HA 0.174 4.495 4.320 0.000 0.000 0.235 270 A C -2.114 175.423 177.584 -0.078 0.000 1.065 270 A CA -0.736 51.298 52.037 -0.005 0.000 0.764 270 A CB -0.143 18.861 19.000 0.007 0.000 1.002 270 A HN 0.011 nan 8.150 nan 0.000 0.502 271 P HA 0.246 nan 4.420 nan 0.000 0.267 271 P C -0.115 177.126 177.300 -0.099 0.000 1.200 271 P CA 0.407 63.342 63.100 -0.276 0.000 0.772 271 P CB 0.475 31.931 31.700 -0.407 0.000 0.855 272 A N 2.728 125.521 122.820 -0.045 0.000 2.566 272 A HA 0.375 4.695 4.320 0.000 0.000 0.245 272 A C 1.624 179.188 177.584 -0.034 0.000 1.056 272 A CA 0.891 52.914 52.037 -0.023 0.000 0.757 272 A CB -1.508 17.487 19.000 -0.009 0.000 0.979 272 A HN 0.884 nan 8.150 nan 0.000 0.508 273 G N 1.471 110.256 108.800 -0.025 0.000 2.253 273 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 273 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 273 G C 0.446 175.328 174.900 -0.030 0.000 0.998 273 G CA 0.544 45.628 45.100 -0.027 0.000 0.621 273 G HN 1.132 nan 8.290 nan 0.000 0.524 274 M N 1.888 121.467 119.600 -0.035 0.000 2.185 274 M HA 0.671 5.151 4.480 0.000 0.000 0.357 274 M C 0.668 176.979 176.300 0.018 0.000 1.260 274 M CA -0.185 55.103 55.300 -0.019 0.000 1.124 274 M CB 0.378 32.949 32.600 -0.049 0.000 1.600 274 M HN 0.266 nan 8.290 nan 0.000 0.467 275 M N 3.926 123.566 119.600 0.067 0.000 2.342 275 M HA 0.441 4.921 4.480 0.000 0.000 0.332 275 M C -0.929 175.446 176.300 0.124 0.000 1.166 275 M CA -0.803 54.543 55.300 0.077 0.000 1.086 275 M CB 1.592 34.228 32.600 0.061 0.000 1.541 275 M HN 0.393 nan 8.290 nan 0.000 0.462 276 V N 1.235 121.192 119.914 0.073 0.000 2.495 276 V HA 0.642 4.762 4.120 0.000 0.000 0.298 276 V C 0.044 176.148 176.094 0.017 0.000 1.031 276 V CA -0.524 61.842 62.300 0.109 0.000 0.871 276 V CB 1.786 33.691 31.823 0.137 0.000 0.988 276 V HN 1.024 nan 8.190 nan 0.000 0.432 277 T N 0.962 115.526 114.554 0.017 0.000 2.887 277 T HA 0.898 5.249 4.350 0.000 0.000 0.292 277 T C -0.519 174.153 174.700 -0.047 0.000 1.087 277 T CA -0.548 61.480 62.100 -0.119 0.000 1.009 277 T CB 2.162 70.813 68.868 -0.363 0.000 1.203 277 T HN 0.942 nan 8.240 nan 0.000 0.518 278 S N -1.819 113.813 115.700 -0.114 0.000 2.683 278 S HA 0.627 5.097 4.470 0.000 0.000 0.264 278 S C 0.290 174.874 174.600 -0.027 0.000 1.066 278 S CA 0.476 58.630 58.200 -0.077 0.000 0.846 278 S CB 0.718 63.666 63.200 -0.421 0.000 1.114 278 S HN 2.464 nan 8.310 nan 0.000 0.476 279 G N 1.375 110.249 108.800 0.123 0.000 2.624 279 G HA2 -0.159 3.801 3.960 0.000 0.000 0.190 279 G HA3 -0.159 3.801 3.960 0.000 0.000 0.190 279 G C 0.722 175.849 174.900 0.379 0.000 1.008 279 G CA 1.027 46.283 45.100 0.260 0.000 0.731 279 G HN 1.050 nan 8.290 nan 0.000 0.478 280 E N 0.272 120.610 120.200 0.230 0.000 2.209 280 E HA -0.157 4.194 4.350 0.000 0.000 0.196 280 E C 1.603 178.261 176.600 0.096 0.000 0.993 280 E CA 1.527 57.987 56.400 0.101 0.000 0.819 280 E CB -0.361 29.250 29.700 -0.148 0.000 0.745 280 E HN 0.684 nan 8.360 nan 0.000 0.477 281 H N -1.004 118.188 119.070 0.204 0.000 2.551 281 H HA 0.217 4.773 4.556 0.000 0.000 0.271 281 H C -0.283 175.011 175.328 -0.057 0.000 0.984 281 H CA -0.121 55.955 56.048 0.047 0.000 1.164 281 H CB 0.239 29.894 29.762 -0.178 0.000 1.437 281 H HN 0.191 nan 8.280 nan 0.000 0.550 282 H N -0.499 118.624 119.070 0.089 0.000 2.551 282 H HA 0.483 5.039 4.556 0.000 0.000 0.358 282 H C 0.673 176.087 175.328 0.143 0.000 1.151 282 H CA 0.454 56.451 56.048 -0.085 0.000 1.374 282 H CB 1.313 30.702 29.762 -0.622 0.000 1.473 282 H HN 0.377 nan 8.280 nan 0.000 0.574 283 G N -0.149 108.792 108.800 0.235 0.000 2.659 283 G HA2 0.531 4.492 3.960 0.000 0.000 0.296 283 G HA3 0.531 4.492 3.960 0.000 0.000 0.296 283 G C -0.995 174.078 174.900 0.289 0.000 1.369 283 G CA -0.398 44.899 45.100 0.328 0.000 0.937 283 G HN 1.074 nan 8.290 nan 0.000 0.485 284 T N -1.441 113.300 114.554 0.313 0.000 0.541 284 T HA -0.191 4.159 4.350 0.000 0.000 0.774 284 T C 0.733 175.627 174.700 0.323 0.000 0.992 284 T CA 0.441 62.684 62.100 0.238 0.000 4.077 284 T CB -0.874 68.073 68.868 0.133 0.000 2.303 284 T HN 1.812 nan 8.240 nan 0.000 0.398 285 L N 2.015 123.373 121.223 0.226 0.000 2.079 285 L HA 0.000 4.340 4.340 0.000 0.000 0.210 285 L C 2.713 179.687 176.870 0.174 0.000 1.081 285 L CA 2.344 57.303 54.840 0.197 0.000 0.752 285 L CB -0.884 41.235 42.059 0.099 0.000 0.896 285 L HN 0.859 nan 8.230 nan 0.000 0.433 286 Q N -0.863 119.003 119.800 0.109 0.000 2.170 286 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 286 Q C 2.374 178.383 176.000 0.014 0.000 0.976 286 Q CA 1.764 57.595 55.803 0.046 0.000 0.858 286 Q CB -0.453 28.299 28.738 0.023 0.000 0.907 286 Q HN 0.500 nan 8.270 nan 0.000 0.433 287 S N -0.271 115.460 115.700 0.052 0.000 2.383 287 S HA -0.050 4.420 4.470 0.000 0.000 0.227 287 S C 1.384 175.885 174.600 -0.165 0.000 1.026 287 S CA 0.787 58.975 58.200 -0.019 0.000 0.981 287 S CB -0.252 62.986 63.200 0.063 0.000 0.818 287 S HN 0.317 nan 8.310 nan 0.000 0.472 288 F N 1.892 121.835 119.950 -0.012 0.000 2.293 288 F HA 0.033 4.561 4.527 0.000 0.000 0.300 288 F C 2.541 178.275 175.800 -0.111 0.000 1.086 288 F CA 0.663 58.618 58.000 -0.076 0.000 1.375 288 F CB -0.190 38.778 39.000 -0.053 0.000 1.045 288 F HN 0.060 nan 8.300 nan 0.000 0.516 289 R N 0.534 121.055 120.500 0.036 0.000 2.073 289 R HA -0.127 4.214 4.340 0.000 0.000 0.234 289 R C 1.849 178.076 176.300 -0.122 0.000 1.134 289 R CA 2.182 58.263 56.100 -0.032 0.000 0.952 289 R CB -1.033 29.247 30.300 -0.033 0.000 0.850 289 R HN 0.174 nan 8.270 nan 0.000 0.433 290 T N 2.359 116.775 114.554 -0.231 0.000 2.746 290 T HA -0.153 4.197 4.350 0.000 0.000 0.267 290 T C 1.793 176.264 174.700 -0.383 0.000 1.039 290 T CA 1.284 63.138 62.100 -0.409 0.000 1.142 290 T CB -0.300 68.103 68.868 -0.774 0.000 0.866 290 T HN 0.164 nan 8.240 nan 0.000 0.444 291 L N 1.555 122.585 121.223 -0.321 0.000 2.046 291 L HA 0.079 4.419 4.340 0.000 0.000 0.208 291 L C 2.614 179.408 176.870 -0.128 0.000 1.077 291 L CA 1.866 56.599 54.840 -0.177 0.000 0.747 291 L CB -1.067 40.737 42.059 -0.425 0.000 0.896 291 L HN 0.227 nan 8.230 nan 0.000 0.432 292 A N -0.924 121.838 122.820 -0.098 0.000 1.933 292 A HA -0.223 4.097 4.320 0.000 0.000 0.218 292 A C 2.126 179.676 177.584 -0.057 0.000 1.175 292 A CA 1.763 53.764 52.037 -0.060 0.000 0.628 292 A CB -0.649 18.330 19.000 -0.034 0.000 0.814 292 A HN 0.626 nan 8.150 nan 0.000 0.444 293 E N -0.428 119.731 120.200 -0.069 0.000 2.478 293 E HA -0.093 4.258 4.350 0.000 0.000 0.198 293 E C 1.801 178.387 176.600 -0.023 0.000 1.046 293 E CA 1.057 57.427 56.400 -0.051 0.000 0.870 293 E CB -0.228 29.432 29.700 -0.067 0.000 0.818 293 E HN 0.876 nan 8.360 nan 0.000 0.527 294 T N -3.207 111.343 114.554 -0.007 0.000 3.085 294 T HA 0.084 4.434 4.350 0.000 0.000 0.263 294 T C 1.628 176.350 174.700 0.036 0.000 1.127 294 T CA 0.597 62.725 62.100 0.047 0.000 1.103 294 T CB 0.271 69.208 68.868 0.116 0.000 0.921 294 T HN 0.244 nan 8.240 nan 0.000 0.510 295 G N 2.061 110.864 108.800 0.004 0.000 2.157 295 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 295 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 295 G C 0.159 175.056 174.900 -0.005 0.000 0.982 295 G CA -0.072 45.028 45.100 0.000 0.000 0.650 295 G HN 1.082 nan 8.290 nan 0.000 0.527 296 I N -2.062 118.498 120.570 -0.016 0.000 2.993 296 I HA 0.308 4.478 4.170 0.000 0.000 0.286 296 I C 1.122 177.203 176.117 -0.059 0.000 1.215 296 I CA 0.080 61.361 61.300 -0.031 0.000 1.393 296 I CB 0.436 38.385 38.000 -0.084 0.000 1.371 296 I HN -0.041 nan 8.210 nan 0.000 0.602 297 D N 4.115 124.474 120.400 -0.068 0.000 2.123 297 D HA 0.132 4.772 4.640 0.000 0.000 0.200 297 D C 0.532 176.750 176.300 -0.136 0.000 0.976 297 D CA 1.641 55.587 54.000 -0.089 0.000 0.831 297 D CB 0.338 41.091 40.800 -0.079 0.000 0.974 297 D HN 0.469 nan 8.370 nan 0.000 0.469 298 I N 0.783 121.241 120.570 -0.187 0.000 2.569 298 I HA 0.229 4.400 4.170 0.000 0.000 0.290 298 I C -0.499 175.513 176.117 -0.175 0.000 1.088 298 I CA -0.507 60.660 61.300 -0.222 0.000 1.047 298 I CB 2.459 40.237 38.000 -0.371 0.000 1.237 298 I HN -0.315 nan 8.210 nan 0.000 0.421 299 M N 5.426 124.960 119.600 -0.109 0.000 2.238 299 M HA 0.379 4.859 4.480 0.000 0.000 0.350 299 M C -0.648 175.659 176.300 0.012 0.000 1.138 299 M CA -0.337 54.960 55.300 -0.005 0.000 1.040 299 M CB 1.430 34.091 32.600 0.101 0.000 1.639 299 M HN 0.490 nan 8.290 nan 0.000 0.451 300 Q N 3.716 123.574 119.800 0.097 0.000 2.851 300 Q HA 0.308 4.648 4.340 0.000 0.000 0.331 300 Q C -2.424 173.687 176.000 0.185 0.000 0.979 300 Q CA -1.747 54.123 55.803 0.111 0.000 0.955 300 Q CB 0.526 29.337 28.738 0.122 0.000 1.298 300 Q HN 0.351 nan 8.270 nan 0.000 0.432 301 P HA -0.063 nan 4.420 nan 0.000 0.272 301 P C -0.621 176.735 177.300 0.094 0.000 1.223 301 P CA 0.020 63.232 63.100 0.186 0.000 0.784 301 P CB 1.142 32.772 31.700 -0.116 0.000 0.923 302 D N 1.602 122.040 120.400 0.063 0.000 2.232 302 D HA 0.068 4.708 4.640 0.000 0.000 0.242 302 D C 1.317 177.589 176.300 -0.047 0.000 1.093 302 D CA -0.536 53.393 54.000 -0.119 0.000 0.845 302 D CB 1.502 41.882 40.800 -0.701 0.000 1.124 302 D HN -0.037 nan 8.370 nan 0.000 0.467 303 V N 3.944 123.844 119.914 -0.023 0.000 2.469 303 V HA -0.152 3.968 4.120 0.000 0.000 0.251 303 V C 2.237 178.332 176.094 0.002 0.000 1.064 303 V CA 2.083 64.387 62.300 0.008 0.000 1.066 303 V CB -0.520 31.318 31.823 0.025 0.000 0.667 303 V HN 0.750 nan 8.190 nan 0.000 0.461 304 G N -2.348 106.420 108.800 -0.053 0.000 2.985 304 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 304 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 304 G C 0.901 176.002 174.900 0.336 0.000 1.165 304 G CA 0.032 45.142 45.100 0.017 0.000 0.776 304 G HN 0.566 nan 8.290 nan 0.000 0.541 305 W N -0.911 120.454 121.300 0.108 0.000 2.942 305 W HA 0.180 4.840 4.660 0.000 0.000 0.260 305 W C 2.241 178.835 176.519 0.125 0.000 1.101 305 W CA -0.450 56.960 57.345 0.108 0.000 1.436 305 W CB -1.219 28.307 29.460 0.110 0.000 0.883 305 W HN 0.245 nan 8.180 nan 0.000 0.646 306 C N 0.017 119.528 119.300 0.352 0.000 2.456 306 C HA 0.539 4.999 4.460 0.000 0.000 0.279 306 C C 1.933 177.076 174.990 0.255 0.000 1.427 306 C CA 1.137 60.347 59.018 0.320 0.000 1.778 306 C CB -0.859 27.010 27.740 0.215 0.000 1.842 306 C HN 0.517 nan 8.230 nan 0.000 0.531 307 G N -1.043 107.892 108.800 0.225 0.000 2.613 307 G HA2 0.457 4.417 3.960 0.000 0.000 0.199 307 G HA3 0.457 4.417 3.960 0.000 0.000 0.199 307 G C 0.669 175.748 174.900 0.298 0.000 0.991 307 G CA 0.428 45.681 45.100 0.256 0.000 0.756 307 G HN 2.240 nan 8.290 nan 0.000 0.515 308 G N -1.060 107.848 108.800 0.180 0.000 2.498 308 G HA2 0.226 4.187 3.960 0.000 0.000 0.651 308 G HA3 0.226 4.187 3.960 0.000 0.000 0.651 308 G C 0.524 175.470 174.900 0.077 0.000 1.284 308 G CA 0.038 45.221 45.100 0.137 0.000 0.950 308 G HN 1.466 nan 8.290 nan 0.000 0.511 309 L N 0.143 121.412 121.223 0.076 0.000 2.083 309 L HA 0.111 4.451 4.340 0.000 0.000 0.209 309 L C 2.938 179.780 176.870 -0.048 0.000 1.083 309 L CA 3.529 58.354 54.840 -0.026 0.000 0.752 309 L CB -1.037 40.907 42.059 -0.192 0.000 0.899 309 L HN 0.828 nan 8.230 nan 0.000 0.433 310 T N -0.848 113.732 114.554 0.043 0.000 2.720 310 T HA -0.189 4.161 4.350 0.000 0.000 0.268 310 T C 1.704 176.330 174.700 -0.122 0.000 1.037 310 T CA 2.107 64.193 62.100 -0.024 0.000 1.144 310 T CB -0.502 68.189 68.868 -0.294 0.000 0.864 310 T HN 0.471 nan 8.240 nan 0.000 0.444 311 T N 2.144 116.623 114.554 -0.125 0.000 2.812 311 T HA 0.026 4.376 4.350 0.000 0.000 0.264 311 T C 1.903 176.557 174.700 -0.076 0.000 1.042 311 T CA 0.685 62.764 62.100 -0.036 0.000 1.140 311 T CB -0.480 68.436 68.868 0.081 0.000 0.870 311 T HN 0.122 nan 8.240 nan 0.000 0.445 312 L N 1.714 122.902 121.223 -0.058 0.000 2.013 312 L HA -0.101 4.239 4.340 0.000 0.000 0.212 312 L C 2.390 179.216 176.870 -0.073 0.000 1.073 312 L CA 1.626 56.424 54.840 -0.069 0.000 0.753 312 L CB -0.839 41.243 42.059 0.039 0.000 0.890 312 L HN 0.086 nan 8.230 nan 0.000 0.432 313 V N -0.264 119.653 119.914 0.005 0.000 2.407 313 V HA -0.286 3.834 4.120 0.000 0.000 0.248 313 V C 2.479 178.473 176.094 -0.168 0.000 1.055 313 V CA 2.061 64.346 62.300 -0.025 0.000 1.049 313 V CB -0.717 31.138 31.823 0.053 0.000 0.662 313 V HN 0.544 nan 8.190 nan 0.000 0.455 314 E N -0.078 120.050 120.200 -0.121 0.000 2.072 314 E HA -0.124 4.227 4.350 0.000 0.000 0.190 314 E C 2.189 178.687 176.600 -0.171 0.000 0.982 314 E CA 1.226 57.557 56.400 -0.115 0.000 0.803 314 E CB -0.162 29.504 29.700 -0.057 0.000 0.755 314 E HN 0.550 nan 8.360 nan 0.000 0.453 315 I N 1.361 121.793 120.570 -0.230 0.000 2.286 315 I HA -0.252 3.918 4.170 0.000 0.000 0.248 315 I C 2.553 178.477 176.117 -0.322 0.000 1.115 315 I CA 0.830 61.951 61.300 -0.299 0.000 1.392 315 I CB -0.303 37.378 38.000 -0.532 0.000 1.065 315 I HN 0.075 nan 8.210 nan 0.000 0.418 316 A N 0.838 123.390 122.820 -0.446 0.000 1.902 316 A HA -0.156 4.165 4.320 0.000 0.000 0.217 316 A C 2.558 179.886 177.584 -0.426 0.000 1.181 316 A CA 1.859 53.522 52.037 -0.624 0.000 0.623 316 A CB -0.767 17.370 19.000 -1.439 0.000 0.818 316 A HN 0.425 nan 8.150 nan 0.000 0.443 317 A N -0.391 122.231 122.820 -0.330 0.000 1.898 317 A HA 0.007 4.328 4.320 0.000 0.000 0.216 317 A C 2.125 179.618 177.584 -0.152 0.000 1.181 317 A CA 1.690 53.604 52.037 -0.205 0.000 0.620 317 A CB -0.659 18.254 19.000 -0.144 0.000 0.819 317 A HN 0.786 nan 8.150 nan 0.000 0.442 318 L N 0.057 121.195 121.223 -0.142 0.000 1.989 318 L HA -0.130 4.211 4.340 0.000 0.000 0.211 318 L C 2.600 179.409 176.870 -0.101 0.000 1.071 318 L CA 2.564 57.346 54.840 -0.098 0.000 0.749 318 L CB -1.020 40.995 42.059 -0.074 0.000 0.890 318 L HN 0.332 nan 8.230 nan 0.000 0.431 319 A N -0.586 122.155 122.820 -0.132 0.000 1.902 319 A HA -0.266 4.054 4.320 0.000 0.000 0.217 319 A C 2.484 179.998 177.584 -0.117 0.000 1.181 319 A CA 2.014 53.978 52.037 -0.122 0.000 0.623 319 A CB -0.717 18.192 19.000 -0.152 0.000 0.818 319 A HN 0.555 nan 8.150 nan 0.000 0.443 320 K N 0.391 120.707 120.400 -0.141 0.000 2.063 320 K HA -0.172 4.149 4.320 0.000 0.000 0.208 320 K C 2.253 178.804 176.600 -0.082 0.000 1.048 320 K CA 1.828 58.046 56.287 -0.114 0.000 0.928 320 K CB -0.219 32.202 32.500 -0.132 0.000 0.713 320 K HN 0.615 nan 8.250 nan 0.000 0.442 321 S N 0.264 115.917 115.700 -0.079 0.000 2.419 321 S HA -0.125 4.346 4.470 0.000 0.000 0.233 321 S C 1.679 176.250 174.600 -0.049 0.000 1.016 321 S CA 0.839 59.005 58.200 -0.058 0.000 0.974 321 S CB -0.197 62.971 63.200 -0.054 0.000 0.786 321 S HN 0.369 nan 8.310 nan 0.000 0.492 322 R N 0.265 120.732 120.500 -0.055 0.000 2.334 322 R HA 0.334 4.674 4.340 0.000 0.000 0.212 322 R C 1.443 177.715 176.300 -0.047 0.000 0.897 322 R CA 0.392 56.464 56.100 -0.047 0.000 1.056 322 R CB 0.151 30.422 30.300 -0.048 0.000 1.046 322 R HN 0.545 nan 8.270 nan 0.000 0.513 323 G N 1.376 110.144 108.800 -0.054 0.000 2.143 323 G HA2 -0.302 3.659 3.960 0.000 0.000 0.249 323 G HA3 -0.302 3.659 3.960 0.000 0.000 0.249 323 G C -0.067 174.797 174.900 -0.060 0.000 0.981 323 G CA -0.066 45.004 45.100 -0.050 0.000 0.665 323 G HN 0.321 nan 8.290 nan 0.000 0.528 324 Q N -0.828 118.928 119.800 -0.074 0.000 2.212 324 Q HA 0.763 5.104 4.340 0.000 0.000 0.238 324 Q C 0.591 176.524 176.000 -0.111 0.000 0.955 324 Q CA -0.587 55.164 55.803 -0.087 0.000 0.906 324 Q CB 1.272 29.960 28.738 -0.084 0.000 1.215 324 Q HN 0.381 nan 8.270 nan 0.000 0.478 325 L N 0.569 121.712 121.223 -0.132 0.000 2.344 325 L HA 0.628 4.969 4.340 0.000 0.000 0.272 325 L C -0.707 176.055 176.870 -0.181 0.000 1.035 325 L CA -1.008 53.730 54.840 -0.169 0.000 0.807 325 L CB 1.628 43.560 42.059 -0.210 0.000 1.237 325 L HN 0.293 nan 8.230 nan 0.000 0.442 326 V N 3.409 123.212 119.914 -0.185 0.000 2.376 326 V HA 0.471 4.591 4.120 0.000 0.000 0.287 326 V C -0.797 175.216 176.094 -0.135 0.000 1.015 326 V CA -0.259 61.948 62.300 -0.155 0.000 0.834 326 V CB 1.782 33.498 31.823 -0.178 0.000 1.001 326 V HN 0.434 nan 8.190 nan 0.000 0.428 327 V N 9.191 129.029 119.914 -0.127 0.000 2.327 327 V HA 0.402 4.522 4.120 0.000 0.000 0.272 327 V C -2.301 173.814 176.094 0.036 0.000 1.019 327 V CA -1.718 60.533 62.300 -0.081 0.000 0.814 327 V CB 1.371 33.122 31.823 -0.120 0.000 1.040 327 V HN 0.759 nan 8.190 nan 0.000 0.440 328 P HA -0.031 nan 4.420 nan 0.000 0.267 328 P C -0.246 177.118 177.300 0.107 0.000 1.201 328 P CA 0.187 63.330 63.100 0.071 0.000 0.775 328 P CB 0.292 32.024 31.700 0.053 0.000 0.854 329 H N 2.393 121.452 119.070 -0.019 0.000 2.668 329 H HA 0.212 4.768 4.556 0.000 0.000 0.303 329 H C 1.356 176.580 175.328 -0.173 0.000 1.074 329 H CA 0.780 56.784 56.048 -0.073 0.000 1.406 329 H CB -0.104 29.580 29.762 -0.129 0.000 1.442 329 H HN 0.701 nan 8.280 nan 0.000 0.482 330 G N 4.131 112.607 108.800 -0.540 0.000 2.702 330 G HA2 -0.445 3.515 3.960 0.000 0.000 0.342 330 G HA3 -0.445 3.515 3.960 0.000 0.000 0.342 330 G C 0.778 175.579 174.900 -0.165 0.000 1.258 330 G CA 1.829 46.647 45.100 -0.470 0.000 0.990 330 G HN 1.144 nan 8.290 nan 0.000 0.548 331 S N -1.801 113.890 115.700 -0.016 0.000 2.691 331 S HA -0.246 4.224 4.470 0.000 0.000 0.262 331 S C 1.718 176.357 174.600 0.066 0.000 1.284 331 S CA 2.020 60.334 58.200 0.190 0.000 1.372 331 S CB -1.738 61.528 63.200 0.110 0.000 1.693 331 S HN 2.700 nan 8.310 nan 0.000 0.647 332 S N -0.275 115.263 115.700 -0.270 0.000 3.927 332 S HA -0.380 4.090 4.470 0.000 0.000 0.618 332 S C 1.505 175.558 174.600 -0.913 0.000 2.201 332 S CA 3.561 61.509 58.200 -0.420 0.000 4.160 332 S CB -1.311 61.794 63.200 -0.158 0.000 0.266 332 S HN 1.811 nan 8.310 nan 0.000 0.760 333 V N -0.012 119.592 119.914 -0.516 0.000 2.568 333 V HA -0.084 4.037 4.120 0.000 0.000 0.253 333 V C 1.970 177.875 176.094 -0.314 0.000 1.072 333 V CA 2.617 64.746 62.300 -0.286 0.000 1.084 333 V CB -1.619 30.133 31.823 -0.118 0.000 0.676 333 V HN 0.739 nan 8.190 nan 0.000 0.469 334 Y N 1.200 121.332 120.300 -0.279 0.000 2.352 334 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 334 Y C 3.064 178.865 175.900 -0.165 0.000 1.136 334 Y CA 1.336 59.147 58.100 -0.482 0.000 1.227 334 Y CB -0.867 37.304 38.460 -0.482 0.000 0.991 334 Y HN 0.402 nan 8.280 nan 0.000 0.545 335 S N -1.369 114.288 115.700 -0.072 0.000 2.398 335 S HA -0.104 4.366 4.470 0.000 0.000 0.220 335 S C 1.866 176.469 174.600 0.005 0.000 1.046 335 S CA 0.509 58.687 58.200 -0.038 0.000 0.953 335 S CB -0.329 62.842 63.200 -0.049 0.000 0.856 335 S HN 0.426 nan 8.310 nan 0.000 0.506 336 H N 1.662 120.767 119.070 0.059 0.000 2.292 336 H HA -0.117 4.439 4.556 0.000 0.000 0.292 336 H C 2.090 177.363 175.328 -0.092 0.000 1.100 336 H CA 2.120 58.162 56.048 -0.010 0.000 1.238 336 H CB -1.318 28.465 29.762 0.036 0.000 1.355 336 H HN 0.586 nan 8.280 nan 0.000 0.484 337 H N -0.104 119.049 119.070 0.139 0.000 2.489 337 H HA 0.031 4.587 4.556 0.000 0.000 0.293 337 H C 2.098 177.387 175.328 -0.064 0.000 1.066 337 H CA 0.944 57.060 56.048 0.113 0.000 1.305 337 H CB 0.196 30.116 29.762 0.263 0.000 1.386 337 H HN 0.414 nan 8.280 nan 0.000 0.551 338 A N 0.722 123.490 122.820 -0.086 0.000 1.862 338 A HA -0.050 4.270 4.320 0.000 0.000 0.211 338 A C 2.648 179.551 177.584 -1.134 0.000 1.220 338 A CA 1.097 52.831 52.037 -0.506 0.000 0.616 338 A CB -0.863 17.934 19.000 -0.338 0.000 0.878 338 A HN 0.248 nan 8.150 nan 0.000 0.453 339 V N -1.224 118.234 119.914 -0.760 0.000 2.568 339 V HA -0.182 3.938 4.120 0.000 0.000 0.253 339 V C 2.135 177.978 176.094 -0.418 0.000 1.072 339 V CA 1.963 63.894 62.300 -0.615 0.000 1.084 339 V CB -0.873 30.835 31.823 -0.192 0.000 0.676 339 V HN 0.472 nan 8.190 nan 0.000 0.469 340 I N 1.953 122.312 120.570 -0.352 0.000 2.916 340 I HA -0.151 4.020 4.170 0.000 0.000 0.267 340 I C 2.195 178.172 176.117 -0.234 0.000 1.263 340 I CA 1.739 62.864 61.300 -0.292 0.000 1.471 340 I CB -0.033 37.735 38.000 -0.386 0.000 1.089 340 I HN 0.676 nan 8.210 nan 0.000 0.468 341 T N -2.691 111.689 114.554 -0.290 0.000 3.069 341 T HA 0.160 4.510 4.350 0.000 0.000 0.252 341 T C 0.263 175.008 174.700 0.074 0.000 1.053 341 T CA -0.351 61.680 62.100 -0.115 0.000 0.964 341 T CB -0.240 68.581 68.868 -0.078 0.000 1.005 341 T HN -0.049 nan 8.240 nan 0.000 0.532 342 F N 3.423 123.340 119.950 -0.055 0.000 2.405 342 F HA 0.416 4.943 4.527 0.000 0.000 0.355 342 F C 1.924 177.682 175.800 -0.070 0.000 1.121 342 F CA -1.791 56.169 58.000 -0.066 0.000 1.112 342 F CB 1.180 40.129 39.000 -0.086 0.000 1.126 342 F HN 0.144 nan 8.300 nan 0.000 0.481 343 T N -1.786 112.846 114.554 0.130 0.000 2.915 343 T HA -0.184 4.166 4.350 0.000 0.000 0.269 343 T C 1.026 175.737 174.700 0.018 0.000 1.071 343 T CA 1.210 63.339 62.100 0.048 0.000 1.132 343 T CB -0.323 68.559 68.868 0.022 0.000 0.878 343 T HN 0.509 nan 8.240 nan 0.000 0.479 344 N N 0.897 119.598 118.700 0.002 0.000 2.327 344 N HA 0.062 4.802 4.740 0.000 0.000 0.231 344 N C -0.555 174.905 175.510 -0.083 0.000 1.130 344 N CA -0.245 52.772 53.050 -0.056 0.000 0.845 344 N CB 0.033 38.459 38.487 -0.102 0.000 1.073 344 N HN 0.253 nan 8.380 nan 0.000 0.496 345 T N 2.222 116.752 114.554 -0.040 0.000 3.466 345 T HA 0.244 4.594 4.350 0.000 0.000 0.297 345 T C -1.815 172.788 174.700 -0.162 0.000 1.640 345 T CA -0.944 61.083 62.100 -0.121 0.000 1.631 345 T CB 1.793 70.679 68.868 0.030 0.000 0.928 345 T HN 0.102 nan 8.240 nan 0.000 0.688 346 P HA -0.038 nan 4.420 nan 0.000 0.221 346 P C 0.068 177.435 177.300 0.112 0.000 1.145 346 P CA 0.918 64.011 63.100 -0.013 0.000 0.795 346 P CB -0.095 31.670 31.700 0.108 0.000 0.775 347 F N -3.429 116.580 119.950 0.099 0.000 2.686 347 F HA 0.740 5.267 4.527 0.001 0.000 0.311 347 F C -0.694 175.130 175.800 0.040 0.000 1.128 347 F CA -1.368 56.685 58.000 0.088 0.000 0.946 347 F CB 0.538 39.739 39.000 0.334 0.000 1.336 347 F HN -0.441 nan 8.300 nan 0.000 0.457 348 S N -0.641 115.136 115.700 0.129 0.000 2.704 348 S HA 0.517 4.988 4.470 0.000 0.000 0.296 348 S C -1.612 173.031 174.600 0.071 0.000 1.138 348 S CA -0.910 57.285 58.200 -0.008 0.000 0.875 348 S CB 2.164 65.128 63.200 -0.393 0.000 1.151 348 S HN 0.816 nan 8.310 nan 0.000 0.500 349 E N 0.313 120.525 120.200 0.021 0.000 2.191 349 E HA 0.506 4.856 4.350 0.000 0.000 0.274 349 E C -1.852 174.813 176.600 0.108 0.000 0.948 349 E CA -0.523 55.670 56.400 -0.346 0.000 0.802 349 E CB 0.975 30.475 29.700 -0.332 0.000 1.137 349 E HN 0.452 nan 8.360 nan 0.000 0.397 350 F N 5.874 125.705 119.950 -0.198 0.000 2.500 350 F HA 0.314 4.841 4.527 0.000 0.000 0.349 350 F C -1.576 174.071 175.800 -0.254 0.000 1.127 350 F CA -1.086 56.812 58.000 -0.169 0.000 0.998 350 F CB 1.007 39.895 39.000 -0.187 0.000 1.237 350 F HN 0.406 nan 8.300 nan 0.000 0.439 351 L N 7.433 128.254 121.223 -0.670 0.000 2.295 351 L HA 0.359 4.699 4.340 0.000 0.000 0.288 351 L C -0.266 176.325 176.870 -0.465 0.000 1.079 351 L CA -0.297 54.269 54.840 -0.458 0.000 0.830 351 L CB 0.297 42.050 42.059 -0.509 0.000 1.200 351 L HN 0.520 nan 8.230 nan 0.000 0.438 352 M N 4.443 123.939 119.600 -0.174 0.000 2.408 352 M HA -0.025 4.455 4.480 0.000 0.000 0.363 352 M C 1.252 177.772 176.300 0.367 0.000 1.636 352 M CA 0.681 56.005 55.300 0.040 0.000 1.029 352 M CB 0.006 32.576 32.600 -0.050 0.000 2.068 352 M HN 0.794 nan 8.290 nan 0.000 0.466 353 T N -1.281 113.397 114.554 0.207 0.000 3.040 353 T HA 0.063 4.414 4.350 0.000 0.000 0.250 353 T C 0.908 175.827 174.700 0.365 0.000 1.058 353 T CA -0.153 62.140 62.100 0.322 0.000 0.988 353 T CB 0.153 69.117 68.868 0.161 0.000 0.993 353 T HN 0.577 nan 8.240 nan 0.000 0.519 354 S N 2.762 118.612 115.700 0.249 0.000 2.516 354 S HA 0.224 4.694 4.470 0.000 0.000 0.282 354 S C -1.482 173.098 174.600 -0.032 0.000 1.286 354 S CA -1.296 56.974 58.200 0.115 0.000 1.066 354 S CB 0.904 64.168 63.200 0.107 0.000 0.884 354 S HN 0.022 nan 8.310 nan 0.000 0.491 355 P HA -0.156 nan 4.420 nan 0.000 0.216 355 P C 0.300 177.545 177.300 -0.092 0.000 1.154 355 P CA 1.515 64.305 63.100 -0.516 0.000 0.865 355 P CB 0.010 31.581 31.700 -0.215 0.000 0.789 356 D N -3.583 116.813 120.400 -0.007 0.000 2.462 356 D HA 0.075 4.715 4.640 0.000 0.000 0.221 356 D C -0.248 176.040 176.300 -0.019 0.000 1.173 356 D CA -0.601 53.416 54.000 0.029 0.000 0.831 356 D CB -1.382 39.427 40.800 0.015 0.000 1.001 356 D HN 0.050 nan 8.370 nan 0.000 0.499 357 C N 0.910 120.189 119.300 -0.035 0.000 4.268 357 C HA -0.147 4.313 4.460 0.000 0.000 0.299 357 C C 1.881 176.850 174.990 -0.034 0.000 1.429 357 C CA 0.864 59.823 59.018 -0.099 0.000 2.018 357 C CB -3.208 24.348 27.740 -0.306 0.000 1.277 357 C HN 0.630 nan 8.230 nan 0.000 0.767 358 S N -1.569 114.134 115.700 0.004 0.000 2.505 358 S HA 0.283 4.753 4.470 0.000 0.000 0.216 358 S C 0.477 175.095 174.600 0.031 0.000 1.018 358 S CA 0.793 58.999 58.200 0.010 0.000 0.911 358 S CB 0.382 63.584 63.200 0.004 0.000 0.818 358 S HN 1.101 nan 8.310 nan 0.000 0.497 359 T N -0.793 113.795 114.554 0.055 0.000 2.887 359 T HA 0.643 4.994 4.350 0.000 0.000 0.292 359 T C -0.294 174.476 174.700 0.118 0.000 1.087 359 T CA -0.997 61.142 62.100 0.064 0.000 1.009 359 T CB 1.123 70.022 68.868 0.053 0.000 1.203 359 T HN 0.122 nan 8.240 nan 0.000 0.518 360 L N 1.344 122.620 121.223 0.088 0.000 2.934 360 L HA 0.333 4.674 4.340 0.000 0.000 0.233 360 L C 1.260 178.246 176.870 0.192 0.000 1.358 360 L CA -0.594 54.315 54.840 0.115 0.000 1.233 360 L CB -0.465 41.554 42.059 -0.067 0.000 1.594 360 L HN 0.579 nan 8.230 nan 0.000 0.439 361 R N 2.086 122.720 120.500 0.222 0.000 2.522 361 R HA 0.124 4.464 4.340 0.000 0.000 0.284 361 R C -2.172 174.283 176.300 0.260 0.000 1.032 361 R CA -1.298 54.917 56.100 0.191 0.000 1.049 361 R CB 0.491 30.889 30.300 0.162 0.000 0.956 361 R HN 0.021 nan 8.270 nan 0.000 0.422 362 P HA -0.115 nan 4.420 nan 0.000 0.263 362 P C -0.161 177.202 177.300 0.106 0.000 1.175 362 P CA 0.202 63.422 63.100 0.201 0.000 0.761 362 P CB 0.629 32.424 31.700 0.158 0.000 0.794 363 Q N 2.838 122.638 119.800 0.000 0.000 2.133 363 Q HA -0.186 4.155 4.340 0.000 0.000 0.208 363 Q C 0.533 176.361 176.000 -0.285 0.000 0.991 363 Q CA 2.140 57.748 55.803 -0.325 0.000 0.867 363 Q CB -0.450 27.986 28.738 -0.505 0.000 0.911 363 Q HN 0.455 nan 8.270 nan 0.000 0.417 364 F N 0.178 120.173 119.950 0.075 0.000 2.772 364 F HA 0.270 4.797 4.527 0.001 0.000 0.302 364 F C -0.328 175.513 175.800 0.068 0.000 1.136 364 F CA -1.211 56.821 58.000 0.053 0.000 1.322 364 F CB -0.223 38.813 39.000 0.060 0.000 0.967 364 F HN -0.025 nan 8.300 nan 0.000 0.513 365 D N 2.804 123.330 120.400 0.210 0.000 2.533 365 D HA -0.017 4.623 4.640 0.000 0.000 0.236 365 D C -1.801 174.585 176.300 0.144 0.000 1.137 365 D CA -0.612 53.485 54.000 0.161 0.000 0.867 365 D CB 0.986 41.867 40.800 0.134 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.140 nan 4.420 nan 0.000 0.289 366 P C 0.806 178.155 177.300 0.081 0.000 1.599 366 P CA -0.271 62.884 63.100 0.092 0.000 1.239 366 P CB 0.216 31.949 31.700 0.055 0.000 1.581 367 I N -0.049 120.585 120.570 0.107 0.000 2.614 367 I HA -0.043 4.127 4.170 0.000 0.000 0.258 367 I C 0.253 176.447 176.117 0.128 0.000 1.189 367 I CA 1.020 62.372 61.300 0.087 0.000 1.462 367 I CB -0.194 37.862 38.000 0.093 0.000 1.092 367 I HN -0.139 nan 8.210 nan 0.000 0.442 368 L N 1.336 122.672 121.223 0.187 0.000 2.265 368 L HA 0.333 4.674 4.340 0.000 0.000 0.289 368 L C -0.444 176.524 176.870 0.163 0.000 1.033 368 L CA -0.242 54.737 54.840 0.232 0.000 0.814 368 L CB 0.933 43.157 42.059 0.274 0.000 1.203 368 L HN -0.057 nan 8.230 nan 0.000 0.423 369 L N 4.449 125.754 121.223 0.136 0.000 2.410 369 L HA 0.139 4.479 4.340 0.000 0.000 0.273 369 L C 0.275 177.210 176.870 0.109 0.000 1.152 369 L CA -0.247 54.648 54.840 0.092 0.000 0.855 369 L CB 0.110 42.202 42.059 0.055 0.000 1.129 369 L HN 0.660 nan 8.230 nan 0.000 0.463 370 D N 1.896 122.348 120.400 0.087 0.000 2.697 370 D HA -0.198 4.442 4.640 0.000 0.000 0.238 370 D C 0.291 176.653 176.300 0.104 0.000 1.152 370 D CA 0.851 54.902 54.000 0.084 0.000 0.666 370 D CB -0.462 40.383 40.800 0.075 0.000 1.037 370 D HN 0.663 nan 8.370 nan 0.000 0.423 371 E N 1.325 121.596 120.200 0.117 0.000 2.290 371 E HA 0.174 4.525 4.350 0.000 0.000 0.277 371 E C -1.878 174.791 176.600 0.114 0.000 1.035 371 E CA -1.368 55.114 56.400 0.136 0.000 0.873 371 E CB 0.849 30.647 29.700 0.164 0.000 1.029 371 E HN 0.036 nan 8.360 nan 0.000 0.419 372 P HA -0.007 nan 4.420 nan 0.000 0.269 372 P C -0.735 176.593 177.300 0.047 0.000 1.215 372 P CA -0.151 62.991 63.100 0.069 0.000 0.780 372 P CB 0.875 32.622 31.700 0.079 0.000 0.898 373 V N -2.017 117.864 119.914 -0.056 0.000 3.007 373 V HA 0.590 4.710 4.120 0.000 0.000 0.311 373 V C -2.769 173.116 176.094 -0.349 0.000 1.120 373 V CA -2.909 59.284 62.300 -0.177 0.000 0.980 373 V CB 1.554 33.294 31.823 -0.138 0.000 1.033 373 V HN 0.385 nan 8.190 nan 0.000 0.429 374 P HA 0.170 nan 4.420 nan 0.000 0.267 374 P C -0.378 176.656 177.300 -0.444 0.000 1.205 374 P CA 0.218 62.952 63.100 -0.609 0.000 0.765 374 P CB 1.026 32.180 31.700 -0.910 0.000 0.828 375 V N 2.552 122.287 119.914 -0.299 0.000 2.304 375 V HA 0.229 4.350 4.120 0.000 0.000 0.269 375 V C 0.873 176.819 176.094 -0.247 0.000 1.036 375 V CA -0.549 61.610 62.300 -0.236 0.000 0.840 375 V CB -0.376 31.357 31.823 -0.151 0.000 1.036 375 V HN 0.743 nan 8.190 nan 0.000 0.466 376 N N 3.871 122.384 118.700 -0.310 0.000 2.756 376 N HA -0.166 4.574 4.740 0.000 0.000 0.248 376 N C 1.028 176.318 175.510 -0.365 0.000 1.062 376 N CA 1.607 54.475 53.050 -0.303 0.000 0.696 376 N CB -1.136 37.238 38.487 -0.189 0.000 0.946 376 N HN 1.742 nan 8.380 nan 0.000 0.548 377 G N -1.016 107.414 108.800 -0.617 0.000 2.148 377 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 377 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 377 G C 0.128 174.954 174.900 -0.124 0.000 0.981 377 G CA 0.753 45.486 45.100 -0.611 0.000 0.670 377 G HN 0.748 nan 8.290 nan 0.000 0.528 378 R N -1.222 119.211 120.500 -0.112 0.000 2.707 378 R HA 0.730 5.071 4.340 0.000 0.000 0.272 378 R C -0.822 175.493 176.300 0.025 0.000 1.011 378 R CA -0.937 55.209 56.100 0.076 0.000 0.893 378 R CB 1.645 31.955 30.300 0.017 0.000 1.233 378 R HN 0.140 nan 8.270 nan 0.000 0.464 379 I N 1.851 122.491 120.570 0.118 0.000 2.439 379 I HA 0.223 4.394 4.170 0.000 0.000 0.283 379 I C -0.226 175.879 176.117 -0.021 0.000 1.023 379 I CA -0.683 60.623 61.300 0.011 0.000 1.100 379 I CB 1.427 39.403 38.000 -0.040 0.000 1.238 379 I HN 0.492 nan 8.210 nan 0.000 0.445 380 H N 6.947 125.960 119.070 -0.095 0.000 2.707 380 H HA 0.093 4.649 4.556 0.000 0.000 0.359 380 H C 0.814 176.053 175.328 -0.147 0.000 1.113 380 H CA 0.303 56.287 56.048 -0.106 0.000 1.422 380 H CB 1.564 31.279 29.762 -0.079 0.000 1.443 380 H HN 0.688 nan 8.280 nan 0.000 0.591 381 K N 1.449 121.434 120.400 -0.693 0.000 2.211 381 K HA -0.160 4.160 4.320 0.000 0.000 0.204 381 K C 1.769 178.234 176.600 -0.225 0.000 1.047 381 K CA 1.648 57.600 56.287 -0.557 0.000 0.935 381 K CB -0.082 32.027 32.500 -0.652 0.000 0.728 381 K HN 0.477 nan 8.250 nan 0.000 0.452 382 S N 1.170 116.905 115.700 0.057 0.000 2.399 382 S HA -0.104 4.366 4.470 0.000 0.000 0.231 382 S C 2.064 176.734 174.600 0.117 0.000 1.022 382 S CA 1.125 59.442 58.200 0.195 0.000 0.983 382 S CB -0.709 62.681 63.200 0.318 0.000 0.803 382 S HN 0.176 nan 8.310 nan 0.000 0.480 383 V N 1.993 121.955 119.914 0.081 0.000 2.594 383 V HA -0.025 4.095 4.120 0.000 0.000 0.253 383 V C 2.143 178.275 176.094 0.064 0.000 1.069 383 V CA 1.390 63.722 62.300 0.053 0.000 1.082 383 V CB -0.931 30.903 31.823 0.020 0.000 0.680 383 V HN 0.527 nan 8.190 nan 0.000 0.469 384 L N -0.687 120.545 121.223 0.014 0.000 2.591 384 L HA 0.154 4.494 4.340 0.000 0.000 0.228 384 L C 0.566 177.592 176.870 0.259 0.000 1.133 384 L CA 0.189 55.058 54.840 0.047 0.000 0.880 384 L CB -0.320 41.535 42.059 -0.340 0.000 1.033 384 L HN 0.210 nan 8.230 nan 0.000 0.450 385 D N 2.574 123.108 120.400 0.223 0.000 2.885 385 D HA 0.129 4.770 4.640 0.000 0.000 0.234 385 D C 0.154 176.543 176.300 0.149 0.000 1.129 385 D CA 0.581 54.712 54.000 0.218 0.000 0.991 385 D CB 0.110 41.007 40.800 0.162 0.000 1.137 385 D HN 0.316 nan 8.370 nan 0.000 0.459 386 K N 0.446 120.952 120.400 0.177 0.000 2.477 386 K HA 0.431 4.751 4.320 0.000 0.000 0.255 386 K C -2.746 173.909 176.600 0.091 0.000 0.952 386 K CA -2.052 54.308 56.287 0.122 0.000 0.826 386 K CB 2.384 34.966 32.500 0.137 0.000 1.331 386 K HN -0.189 nan 8.250 nan 0.000 0.437 387 P HA -0.070 nan 4.420 nan 0.000 0.265 387 P C 0.498 177.772 177.300 -0.043 0.000 1.187 387 P CA 1.014 64.106 63.100 -0.014 0.000 0.766 387 P CB 0.525 32.224 31.700 -0.003 0.000 0.820 388 G N 2.298 111.015 108.800 -0.139 0.000 2.591 388 G HA2 -0.334 3.627 3.960 0.000 0.000 0.298 388 G HA3 -0.334 3.627 3.960 0.000 0.000 0.298 388 G C 0.286 174.870 174.900 -0.526 0.000 1.195 388 G CA 0.085 45.022 45.100 -0.271 0.000 0.989 388 G HN 0.430 nan 8.290 nan 0.000 0.551 389 F N 3.226 123.047 119.950 -0.214 0.000 2.645 389 F HA 0.445 4.972 4.527 0.000 0.000 0.300 389 F C 2.129 177.846 175.800 -0.138 0.000 1.115 389 F CA 0.919 58.661 58.000 -0.430 0.000 1.355 389 F CB 0.293 39.130 39.000 -0.272 0.000 1.026 389 F HN 1.484 nan 8.300 nan 0.000 0.536 390 G N 0.836 109.697 108.800 0.101 0.000 2.180 390 G HA2 -0.259 3.702 3.960 0.000 0.000 0.263 390 G HA3 -0.259 3.702 3.960 0.000 0.000 0.263 390 G C 0.203 175.212 174.900 0.183 0.000 0.989 390 G CA 0.612 45.818 45.100 0.177 0.000 0.692 390 G HN 0.529 nan 8.290 nan 0.000 0.526 391 V N -4.864 115.170 119.914 0.201 0.000 3.126 391 V HA 0.990 5.110 4.120 0.000 0.000 0.314 391 V C -0.384 175.946 176.094 0.394 0.000 1.138 391 V CA -1.511 60.936 62.300 0.246 0.000 1.034 391 V CB 2.254 34.213 31.823 0.227 0.000 1.075 391 V HN 0.100 nan 8.190 nan 0.000 0.442 392 E N 0.992 121.403 120.200 0.352 0.000 2.263 392 E HA 0.572 4.922 4.350 0.000 0.000 0.264 392 E C -1.177 175.475 176.600 0.086 0.000 0.923 392 E CA -0.865 55.699 56.400 0.274 0.000 0.802 392 E CB 2.546 32.306 29.700 0.101 0.000 1.228 392 E HN 0.775 nan 8.360 nan 0.000 0.417 393 L N 2.282 123.201 121.223 -0.506 0.000 2.380 393 L HA 0.218 4.558 4.340 0.000 0.000 0.273 393 L C 0.052 176.737 176.870 -0.309 0.000 1.138 393 L CA -0.132 54.283 54.840 -0.708 0.000 0.832 393 L CB 0.353 41.695 42.059 -1.195 0.000 1.124 393 L HN 0.297 nan 8.230 nan 0.000 0.454 394 N N 2.943 121.529 118.700 -0.191 0.000 2.555 394 N HA 0.069 4.809 4.740 0.000 0.000 0.244 394 N C 0.783 176.172 175.510 -0.202 0.000 1.114 394 N CA -0.022 52.944 53.050 -0.140 0.000 0.963 394 N CB 0.204 38.650 38.487 -0.069 0.000 1.276 394 N HN 0.579 nan 8.380 nan 0.000 0.510 395 R N 1.803 122.166 120.500 -0.229 0.000 2.285 395 R HA 0.003 4.343 4.340 0.000 0.000 0.213 395 R C 0.399 176.565 176.300 -0.223 0.000 1.068 395 R CA 0.971 56.913 56.100 -0.265 0.000 1.004 395 R CB 0.075 30.228 30.300 -0.245 0.000 0.873 395 R HN 0.472 nan 8.270 nan 0.000 0.467 396 D N -0.741 119.547 120.400 -0.187 0.000 2.264 396 D HA -0.058 4.582 4.640 0.000 0.000 0.208 396 D C 0.194 176.314 176.300 -0.301 0.000 0.966 396 D CA 0.507 54.390 54.000 -0.196 0.000 0.864 396 D CB -0.213 40.499 40.800 -0.146 0.000 0.933 396 D HN 0.182 nan 8.370 nan 0.000 0.499 397 C N 1.412 120.550 119.300 -0.270 0.000 2.703 397 C HA 0.001 4.461 4.460 0.000 0.000 0.411 397 C C 1.052 175.837 174.990 -0.341 0.000 1.290 397 C CA -0.500 58.335 59.018 -0.306 0.000 2.054 397 C CB -0.150 27.489 27.740 -0.168 0.000 2.732 397 C HN 0.376 nan 8.230 nan 0.000 0.650 398 H N 2.348 121.363 119.070 -0.091 0.000 2.970 398 H HA 0.183 4.739 4.556 0.000 0.000 0.226 398 H C -0.103 175.132 175.328 -0.154 0.000 1.909 398 H CA -0.215 55.768 56.048 -0.109 0.000 1.388 398 H CB -0.511 29.203 29.762 -0.079 0.000 1.773 398 H HN 0.339 nan 8.280 nan 0.000 0.559 399 L N 1.707 122.856 121.223 -0.124 0.000 2.490 399 L HA 0.019 4.359 4.340 0.000 0.000 0.274 399 L C 0.844 177.647 176.870 -0.111 0.000 1.201 399 L CA 0.814 55.553 54.840 -0.168 0.000 0.869 399 L CB 0.293 42.124 42.059 -0.379 0.000 1.123 399 L HN 0.194 nan 8.230 nan 0.000 0.484 400 K N 2.573 122.854 120.400 -0.198 0.000 2.270 400 K HA 0.531 4.851 4.320 0.000 0.000 0.255 400 K C -0.473 176.164 176.600 0.062 0.000 0.936 400 K CA -1.026 55.125 56.287 -0.227 0.000 0.809 400 K CB 1.963 34.006 32.500 -0.763 0.000 1.131 400 K HN 0.215 nan 8.250 nan 0.000 0.427 401 R N 3.720 124.305 120.500 0.141 0.000 2.575 401 R HA 0.184 4.525 4.340 0.000 0.000 0.281 401 R C -1.706 174.605 176.300 0.018 0.000 1.272 401 R CA -1.616 54.522 56.100 0.064 0.000 1.417 401 R CB 0.349 30.670 30.300 0.034 0.000 1.121 401 R HN 0.401 nan 8.270 nan 0.000 0.583 402 P HA -0.093 nan 4.420 nan 0.000 0.221 402 P C -0.670 176.320 177.300 -0.517 0.000 1.150 402 P CA 1.121 64.085 63.100 -0.226 0.000 0.800 402 P CB 0.279 31.839 31.700 -0.233 0.000 0.787 403 Y N -1.252 119.088 120.300 0.066 0.000 2.570 403 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 403 Y C 0.547 176.434 175.900 -0.022 0.000 1.014 403 Y CA -0.744 57.367 58.100 0.018 0.000 1.063 403 Y CB 1.979 40.438 38.460 -0.002 0.000 1.272 403 Y HN -0.275 nan 8.280 nan 0.000 0.477 404 S N 0.740 116.535 115.700 0.158 0.000 2.651 404 S HA 0.631 5.101 4.470 0.000 0.000 0.279 404 S C -1.503 173.162 174.600 0.109 0.000 1.148 404 S CA -0.933 57.301 58.200 0.056 0.000 0.837 404 S CB 2.224 65.408 63.200 -0.026 0.000 1.138 404 S HN 0.839 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.036 119.070 -0.056 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 0.000 0.296 405 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 405 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496