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 3p7r_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.091 0.000 1.566 1 I CB 0.000 37.793 38.000 -0.345 0.000 1.214 2 T N 4.286 118.820 114.554 -0.033 0.000 2.780 2 T HA 0.750 5.100 4.350 -0.000 0.000 0.294 2 T C 0.072 174.764 174.700 -0.013 0.000 0.949 2 T CA 0.234 62.330 62.100 -0.007 0.000 1.074 2 T CB 1.174 70.040 68.868 -0.004 0.000 0.910 2 T HN 0.926 nan 8.240 nan 0.000 0.501 3 G N 2.043 110.851 108.800 0.014 0.000 2.341 3 G HA2 0.514 4.474 3.960 -0.000 0.000 0.299 3 G HA3 0.514 4.474 3.960 -0.000 0.000 0.299 3 G C -0.933 174.012 174.900 0.074 0.000 1.274 3 G CA -0.880 44.240 45.100 0.033 0.000 0.853 3 G HN 0.682 nan 8.290 nan 0.000 0.493 4 T N 0.123 114.753 114.554 0.128 0.000 2.909 4 T HA 0.600 4.950 4.350 -0.000 0.000 0.286 4 T C 0.368 175.153 174.700 0.142 0.000 1.002 4 T CA -0.359 61.817 62.100 0.126 0.000 1.074 4 T CB 1.496 70.450 68.868 0.143 0.000 0.984 4 T HN 0.552 nan 8.240 nan 0.000 0.495 5 S N 2.638 118.397 115.700 0.097 0.000 2.510 5 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 5 S C 0.850 175.518 174.600 0.114 0.000 1.284 5 S CA -0.756 57.499 58.200 0.091 0.000 1.059 5 S CB 0.093 63.319 63.200 0.044 0.000 0.901 5 S HN 0.956 nan 8.310 nan 0.000 0.491 6 T N -0.834 113.811 114.554 0.151 0.000 2.831 6 T HA 0.741 5.091 4.350 -0.000 0.000 0.287 6 T C -0.800 173.972 174.700 0.119 0.000 1.070 6 T CA -0.854 61.343 62.100 0.162 0.000 1.010 6 T CB 1.055 70.100 68.868 0.296 0.000 1.264 6 T HN 0.248 nan 8.240 nan 0.000 0.532 7 V N 0.909 120.876 119.914 0.088 0.000 2.443 7 V HA 0.729 4.849 4.120 -0.000 0.000 0.293 7 V C 0.739 176.854 176.094 0.035 0.000 1.021 7 V CA -0.508 61.823 62.300 0.052 0.000 0.848 7 V CB 1.026 32.868 31.823 0.032 0.000 0.998 7 V HN 1.297 nan 8.190 nan 0.000 0.424 8 G N 2.366 111.190 108.800 0.041 0.000 2.531 8 G HA2 0.705 4.665 3.960 -0.000 0.000 0.313 8 G HA3 0.705 4.665 3.960 -0.000 0.000 0.313 8 G C -1.122 173.785 174.900 0.012 0.000 1.238 8 G CA -0.687 44.453 45.100 0.068 0.000 0.994 8 G HN 0.758 nan 8.290 nan 0.000 0.493 9 V N -0.865 119.059 119.914 0.016 0.000 2.971 9 V HA 0.952 5.072 4.120 -0.000 0.000 0.309 9 V C 0.102 175.954 176.094 -0.403 0.000 1.130 9 V CA 0.579 62.814 62.300 -0.108 0.000 0.964 9 V CB 1.765 33.597 31.823 0.015 0.000 1.029 9 V HN 1.619 nan 8.190 nan 0.000 0.427 10 G N 4.686 113.131 108.800 -0.592 0.000 2.554 10 G HA2 0.582 4.542 3.960 -0.000 0.000 0.306 10 G HA3 0.582 4.542 3.960 -0.000 0.000 0.306 10 G C -1.772 172.821 174.900 -0.513 0.000 1.320 10 G CA -0.992 43.530 45.100 -0.963 0.000 0.800 10 G HN 0.765 nan 8.290 nan 0.000 0.481 11 R N -0.662 119.668 120.500 -0.283 0.000 2.514 11 R HA 0.592 4.932 4.340 -0.000 0.000 0.301 11 R C 0.649 176.880 176.300 -0.116 0.000 0.962 11 R CA -0.157 55.910 56.100 -0.055 0.000 0.882 11 R CB 1.836 32.224 30.300 0.146 0.000 1.143 11 R HN 0.737 nan 8.270 nan 0.000 0.452 12 G N 0.417 109.131 108.800 -0.144 0.000 2.563 12 G HA2 0.137 4.097 3.960 -0.000 0.000 0.283 12 G HA3 0.137 4.097 3.960 -0.000 0.000 0.283 12 G C 1.013 175.881 174.900 -0.054 0.000 1.309 12 G CA -0.637 44.375 45.100 -0.148 0.000 1.022 12 G HN 0.381 nan 8.290 nan 0.000 0.501 13 V N -0.036 119.855 119.914 -0.037 0.000 2.380 13 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 13 V C 2.459 178.572 176.094 0.032 0.000 1.063 13 V CA 1.485 63.791 62.300 0.010 0.000 1.055 13 V CB -0.570 31.266 31.823 0.021 0.000 0.657 13 V HN 0.463 nan 8.190 nan 0.000 0.455 14 L N 0.097 121.338 121.223 0.030 0.000 2.627 14 L HA 0.335 4.675 4.340 -0.000 0.000 0.232 14 L C 1.600 178.485 176.870 0.025 0.000 1.150 14 L CA 0.737 55.596 54.840 0.033 0.000 0.917 14 L CB -0.480 41.602 42.059 0.037 0.000 1.104 14 L HN 0.547 nan 8.230 nan 0.000 0.445 15 G N 0.722 109.536 108.800 0.023 0.000 2.141 15 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.242 15 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.242 15 G C -0.131 174.784 174.900 0.024 0.000 0.982 15 G CA 0.198 45.319 45.100 0.035 0.000 0.662 15 G HN 0.537 nan 8.290 nan 0.000 0.527 16 D N 0.088 120.484 120.400 -0.007 0.000 2.210 16 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 16 D C 0.167 176.433 176.300 -0.057 0.000 1.078 16 D CA -0.493 53.489 54.000 -0.030 0.000 0.875 16 D CB 1.286 42.055 40.800 -0.051 0.000 1.175 16 D HN 0.397 nan 8.370 nan 0.000 0.440 17 Q N 1.414 121.201 119.800 -0.022 0.000 2.261 17 Q HA 0.257 4.597 4.340 -0.000 0.000 0.252 17 Q C -0.538 175.393 176.000 -0.116 0.000 0.915 17 Q CA -0.554 55.246 55.803 -0.005 0.000 0.915 17 Q CB 0.734 29.540 28.738 0.113 0.000 1.204 17 Q HN 0.560 nan 8.270 nan 0.000 0.421 18 K N 2.280 122.566 120.400 -0.190 0.000 2.556 18 K HA 0.423 4.743 4.320 -0.000 0.000 0.274 18 K C -1.216 175.282 176.600 -0.170 0.000 0.966 18 K CA -0.983 55.149 56.287 -0.260 0.000 0.865 18 K CB 0.941 33.055 32.500 -0.644 0.000 1.444 18 K HN 0.432 nan 8.250 nan 0.000 0.433 19 N N 1.667 120.330 118.700 -0.062 0.000 2.524 19 N HA 0.402 5.142 4.740 -0.000 0.000 0.283 19 N C -0.152 175.381 175.510 0.038 0.000 1.142 19 N CA -0.404 52.640 53.050 -0.010 0.000 0.984 19 N CB 0.851 39.356 38.487 0.029 0.000 1.155 19 N HN 0.567 nan 8.380 nan 0.000 0.467 20 I N -1.425 119.131 120.570 -0.023 0.000 2.647 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 20 I C -0.706 175.411 176.117 -0.000 0.000 1.078 20 I CA -0.914 60.381 61.300 -0.008 0.000 1.048 20 I CB 1.598 39.514 38.000 -0.140 0.000 1.239 20 I HN 0.219 nan 8.210 nan 0.000 0.421 21 N N 3.485 122.207 118.700 0.037 0.000 2.430 21 N HA 0.467 5.207 4.740 -0.000 0.000 0.265 21 N C 0.002 175.574 175.510 0.103 0.000 1.100 21 N CA 0.002 53.077 53.050 0.042 0.000 0.961 21 N CB 1.192 39.666 38.487 -0.022 0.000 1.075 21 N HN 0.820 nan 8.380 nan 0.000 0.478 22 T N -1.368 113.246 114.554 0.100 0.000 2.858 22 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 22 T C -0.323 174.494 174.700 0.195 0.000 1.052 22 T CA -0.779 61.410 62.100 0.148 0.000 1.009 22 T CB 1.711 70.723 68.868 0.240 0.000 1.241 22 T HN 0.164 nan 8.240 nan 0.000 0.542 23 T N 1.221 115.933 114.554 0.263 0.000 2.881 23 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 23 T C -1.999 172.900 174.700 0.332 0.000 1.000 23 T CA -0.471 61.775 62.100 0.242 0.000 0.978 23 T CB 1.015 69.969 68.868 0.142 0.000 0.997 23 T HN 0.637 nan 8.240 nan 0.000 0.443 24 Y N 2.407 122.778 120.300 0.118 0.000 2.331 24 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 24 Y C -0.088 175.811 175.900 -0.002 0.000 0.976 24 Y CA -0.580 57.490 58.100 -0.050 0.000 1.137 24 Y CB 1.221 39.571 38.460 -0.183 0.000 1.172 24 Y HN 0.562 nan 8.280 nan 0.000 0.478 25 S N 4.826 120.093 115.700 -0.721 0.000 2.397 25 S HA 0.376 4.846 4.470 -0.000 0.000 0.190 25 S C 0.092 174.365 174.600 -0.545 0.000 1.100 25 S CA 0.312 58.154 58.200 -0.596 0.000 1.150 25 S CB -0.188 62.920 63.200 -0.153 0.000 1.302 25 S HN 1.031 nan 8.310 nan 0.000 0.417 26 T N 2.141 116.139 114.554 -0.928 0.000 12.892 26 T HA -0.263 4.086 4.350 -0.000 0.000 0.418 26 T C -0.003 174.359 174.700 -0.563 0.000 1.450 26 T CA 2.082 63.865 62.100 -0.529 0.000 2.382 26 T CB -1.546 67.182 68.868 -0.233 0.000 2.816 26 T HN 0.667 nan 8.240 nan 0.000 0.702 27 Y N -0.290 119.775 120.300 -0.392 0.000 2.568 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.327 27 Y C -0.117 175.516 175.900 -0.445 0.000 1.163 27 Y CA -1.208 56.667 58.100 -0.374 0.000 1.219 27 Y CB 0.868 38.999 38.460 -0.549 0.000 1.308 27 Y HN 0.224 nan 8.280 nan 0.000 0.503 28 Y N 0.888 121.253 120.300 0.108 0.000 2.341 28 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 28 Y C -0.973 174.969 175.900 0.071 0.000 0.997 28 Y CA -0.670 57.551 58.100 0.203 0.000 1.149 28 Y CB 0.239 38.870 38.460 0.284 0.000 1.171 28 Y HN 0.386 nan 8.280 nan 0.000 0.494 29 Y N 2.371 122.875 120.300 0.339 0.000 2.387 29 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 29 Y C 0.037 176.017 175.900 0.133 0.000 1.133 29 Y CA -1.127 57.112 58.100 0.232 0.000 1.152 29 Y CB 1.102 39.630 38.460 0.113 0.000 1.215 29 Y HN 0.411 nan 8.280 nan 0.000 0.466 30 L N 3.590 124.917 121.223 0.175 0.000 2.382 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 30 L C -0.290 176.475 176.870 -0.174 0.000 1.291 30 L CA 0.340 54.983 54.840 -0.328 0.000 1.176 30 L CB -0.418 41.248 42.059 -0.654 0.000 1.373 30 L HN 0.557 nan 8.230 nan 0.000 0.426 31 Q N 1.906 121.681 119.800 -0.042 0.000 2.295 31 Q HA 0.173 4.513 4.340 -0.000 0.000 0.259 31 Q C -1.453 174.490 176.000 -0.095 0.000 0.966 31 Q CA -0.693 55.019 55.803 -0.151 0.000 0.763 31 Q CB 2.100 30.736 28.738 -0.171 0.000 1.283 31 Q HN 0.279 nan 8.270 nan 0.000 0.445 32 D N 3.126 123.435 120.400 -0.151 0.000 2.396 32 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 32 D C -0.224 175.922 176.300 -0.258 0.000 1.121 32 D CA -0.164 53.737 54.000 -0.164 0.000 0.853 32 D CB 0.802 41.427 40.800 -0.291 0.000 1.043 32 D HN 0.671 nan 8.370 nan 0.000 0.500 33 N N 1.154 119.752 118.700 -0.169 0.000 2.398 33 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 33 N C 1.360 176.791 175.510 -0.131 0.000 1.122 33 N CA 0.493 53.456 53.050 -0.144 0.000 0.866 33 N CB 0.445 38.887 38.487 -0.074 0.000 0.970 33 N HN 0.443 nan 8.380 nan 0.000 0.462 34 T N -2.048 112.415 114.554 -0.152 0.000 3.100 34 T HA 0.157 4.507 4.350 -0.000 0.000 0.253 34 T C 0.650 175.228 174.700 -0.203 0.000 1.118 34 T CA 0.043 62.061 62.100 -0.136 0.000 1.058 34 T CB 0.155 68.958 68.868 -0.108 0.000 0.953 34 T HN -0.010 nan 8.240 nan 0.000 0.515 35 R N 0.939 121.237 120.500 -0.338 0.000 2.388 35 R HA 0.563 4.903 4.340 -0.000 0.000 0.314 35 R C 1.111 177.086 176.300 -0.541 0.000 0.959 35 R CA -0.181 55.528 56.100 -0.651 0.000 0.851 35 R CB 1.417 31.058 30.300 -1.100 0.000 1.168 35 R HN 0.330 nan 8.270 nan 0.000 0.472 36 G N 2.722 111.357 108.800 -0.274 0.000 2.614 36 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.303 36 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.303 36 G C 0.030 174.907 174.900 -0.039 0.000 1.270 36 G CA 0.426 45.498 45.100 -0.046 0.000 0.988 36 G HN 0.664 nan 8.290 nan 0.000 0.551 37 D N 3.022 123.432 120.400 0.018 0.000 2.370 37 D HA 0.455 5.095 4.640 -0.000 0.000 0.230 37 D C 1.119 177.517 176.300 0.164 0.000 1.143 37 D CA 1.566 55.612 54.000 0.077 0.000 0.834 37 D CB -0.270 40.586 40.800 0.094 0.000 0.944 37 D HN 1.620 nan 8.370 nan 0.000 0.504 38 G N 0.584 109.389 108.800 0.008 0.000 2.640 38 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 38 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 38 G C -0.969 173.855 174.900 -0.127 0.000 1.229 38 G CA -1.007 43.981 45.100 -0.187 0.000 0.796 38 G HN 0.128 nan 8.290 nan 0.000 0.654 39 I N 0.743 121.100 120.570 -0.355 0.000 2.406 39 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 39 I C -0.696 175.315 176.117 -0.177 0.000 0.999 39 I CA -0.705 60.521 61.300 -0.123 0.000 1.124 39 I CB 1.570 39.427 38.000 -0.237 0.000 1.289 39 I HN 0.324 nan 8.210 nan 0.000 0.441 40 F N 3.183 123.251 119.950 0.196 0.000 2.518 40 F HA 0.491 5.018 4.527 -0.000 0.000 0.323 40 F C 0.183 176.099 175.800 0.193 0.000 1.129 40 F CA -0.644 57.446 58.000 0.150 0.000 0.920 40 F CB 2.199 41.266 39.000 0.111 0.000 1.160 40 F HN 0.214 nan 8.300 nan 0.000 0.440 41 T N 2.695 117.377 114.554 0.214 0.000 2.829 41 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 41 T C -1.258 173.520 174.700 0.131 0.000 0.999 41 T CA -0.653 61.587 62.100 0.234 0.000 0.983 41 T CB 0.904 69.844 68.868 0.119 0.000 0.968 41 T HN 0.268 nan 8.240 nan 0.000 0.446 42 Y N 0.620 121.110 120.300 0.317 0.000 2.562 42 Y HA 0.505 5.055 4.550 -0.000 0.000 0.343 42 Y C 0.061 176.210 175.900 0.415 0.000 1.025 42 Y CA -1.330 56.970 58.100 0.332 0.000 1.082 42 Y CB 1.314 39.900 38.460 0.211 0.000 1.264 42 Y HN 0.466 nan 8.280 nan 0.000 0.478 43 D N 0.725 121.434 120.400 0.515 0.000 2.329 43 D HA 0.429 5.068 4.640 -0.000 0.000 0.232 43 D C 0.217 176.667 176.300 0.251 0.000 1.088 43 D CA -0.123 54.107 54.000 0.383 0.000 0.835 43 D CB 1.714 42.526 40.800 0.019 0.000 1.078 43 D HN 0.687 nan 8.370 nan 0.000 0.495 44 A N 3.896 126.871 122.820 0.258 0.000 2.208 44 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 44 A C 0.919 178.560 177.584 0.095 0.000 1.161 44 A CA 0.228 52.373 52.037 0.180 0.000 0.782 44 A CB -0.341 18.802 19.000 0.239 0.000 0.816 44 A HN 0.760 nan 8.150 nan 0.000 0.477 45 K N -2.367 118.056 120.400 0.038 0.000 3.071 45 K HA -0.276 4.044 4.320 -0.000 0.000 0.265 45 K C -0.468 176.051 176.600 -0.135 0.000 1.060 45 K CA 0.652 56.852 56.287 -0.145 0.000 0.767 45 K CB -2.299 30.154 32.500 -0.078 0.000 1.241 45 K HN 0.588 nan 8.250 nan 0.000 0.486 46 Y N -3.312 117.076 120.300 0.147 0.000 4.798 46 Y HA -0.362 4.188 4.550 -0.001 0.000 0.237 46 Y C 0.816 176.699 175.900 -0.029 0.000 1.017 46 Y CA 1.188 59.333 58.100 0.075 0.000 2.010 46 Y CB -1.619 36.882 38.460 0.069 0.000 1.582 46 Y HN 0.295 nan 8.280 nan 0.000 0.621 47 R N -0.138 120.394 120.500 0.054 0.000 2.719 47 R HA 0.693 5.033 4.340 -0.000 0.000 0.233 47 R C 1.358 177.528 176.300 -0.217 0.000 1.257 47 R CA 0.256 56.324 56.100 -0.054 0.000 1.109 47 R CB 0.269 30.561 30.300 -0.014 0.000 1.447 47 R HN 0.212 nan 8.270 nan 0.000 0.537 48 T N -3.924 110.491 114.554 -0.231 0.000 3.084 48 T HA 0.051 4.401 4.350 -0.000 0.000 0.270 48 T C 0.419 175.140 174.700 0.035 0.000 1.008 48 T CA -0.427 61.499 62.100 -0.291 0.000 0.900 48 T CB -0.153 68.500 68.868 -0.360 0.000 1.084 48 T HN 0.595 nan 8.240 nan 0.000 0.538 49 T N 1.727 116.289 114.554 0.014 0.000 2.794 49 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 49 T C -0.202 174.524 174.700 0.042 0.000 0.949 49 T CA -0.719 61.398 62.100 0.028 0.000 1.101 49 T CB 0.714 69.585 68.868 0.005 0.000 0.905 49 T HN 0.302 nan 8.240 nan 0.000 0.516 50 L N 4.721 125.953 121.223 0.016 0.000 2.342 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 50 L C -0.877 175.922 176.870 -0.118 0.000 1.008 50 L CA -2.256 52.558 54.840 -0.044 0.000 0.818 50 L CB 2.174 44.193 42.059 -0.067 0.000 1.296 50 L HN 0.535 nan 8.230 nan 0.000 0.427 51 P HA 0.147 nan 4.420 nan 0.000 0.236 51 P C 0.569 177.794 177.300 -0.126 0.000 1.177 51 P CA 0.669 63.566 63.100 -0.339 0.000 0.773 51 P CB 0.687 31.838 31.700 -0.914 0.000 0.878 52 G N 0.119 108.910 108.800 -0.015 0.000 2.545 52 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 52 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 52 G C -0.796 174.240 174.900 0.228 0.000 1.314 52 G CA -0.301 44.864 45.100 0.108 0.000 0.906 52 G HN 0.285 nan 8.290 nan 0.000 0.563 53 S N -0.114 115.740 115.700 0.257 0.000 2.489 53 S HA 0.575 5.045 4.470 -0.000 0.000 0.291 53 S C 0.203 174.986 174.600 0.304 0.000 1.151 53 S CA -0.456 57.887 58.200 0.238 0.000 1.082 53 S CB 1.696 64.936 63.200 0.067 0.000 1.019 53 S HN 1.229 nan 8.310 nan 0.000 0.492 54 L N 4.475 125.812 121.223 0.188 0.000 2.601 54 L HA 0.036 4.376 4.340 -0.000 0.000 0.277 54 L C 0.040 177.013 176.870 0.172 0.000 1.219 54 L CA 0.228 54.993 54.840 -0.125 0.000 0.915 54 L CB -0.056 41.938 42.059 -0.108 0.000 1.160 54 L HN 0.756 nan 8.230 nan 0.000 0.494 55 W N 7.043 128.347 121.300 0.006 0.000 2.397 55 W HA 0.387 5.047 4.660 0.001 0.000 0.327 55 W C -0.560 176.002 176.519 0.072 0.000 1.421 55 W CA -0.186 57.200 57.345 0.068 0.000 1.288 55 W CB 0.516 30.000 29.460 0.039 0.000 1.312 55 W HN 0.744 nan 8.180 nan 0.000 0.559 56 A N 5.997 128.719 122.820 -0.163 0.000 2.343 56 A HA 0.386 4.705 4.320 -0.000 0.000 0.316 56 A C -1.122 176.313 177.584 -0.249 0.000 1.104 56 A CA -0.576 51.204 52.037 -0.428 0.000 0.768 56 A CB 1.394 19.898 19.000 -0.828 0.000 1.213 56 A HN 0.607 nan 8.150 nan 0.000 0.456 57 D N 2.181 122.579 120.400 -0.003 0.000 2.780 57 D HA 0.511 5.151 4.640 -0.000 0.000 0.242 57 D C 0.853 177.304 176.300 0.252 0.000 1.135 57 D CA 0.111 54.142 54.000 0.052 0.000 0.859 57 D CB 2.366 43.043 40.800 -0.205 0.000 1.530 57 D HN 0.436 nan 8.370 nan 0.000 0.493 58 A N 3.151 126.113 122.820 0.236 0.000 1.969 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 58 A C 1.145 178.883 177.584 0.256 0.000 1.169 58 A CA 1.861 54.054 52.037 0.260 0.000 0.635 58 A CB -0.046 19.044 19.000 0.150 0.000 0.810 58 A HN 0.672 nan 8.150 nan 0.000 0.445 59 D N -4.409 116.028 120.400 0.062 0.000 2.520 59 D HA 0.078 4.717 4.640 -0.000 0.000 0.223 59 D C 0.379 176.402 176.300 -0.463 0.000 1.186 59 D CA 0.226 54.174 54.000 -0.087 0.000 0.821 59 D CB -0.598 40.161 40.800 -0.069 0.000 1.072 59 D HN 0.133 nan 8.370 nan 0.000 0.518 60 N N 0.089 118.441 118.700 -0.579 0.000 2.800 60 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 60 N C -1.124 174.204 175.510 -0.303 0.000 1.078 60 N CA 0.792 53.514 53.050 -0.546 0.000 0.804 60 N CB -1.128 36.748 38.487 -1.018 0.000 1.135 60 N HN 0.547 nan 8.380 nan 0.000 0.565 61 Q N -0.622 118.913 119.800 -0.441 0.000 2.316 61 Q HA 0.469 4.809 4.340 -0.000 0.000 0.264 61 Q C -0.642 175.081 176.000 -0.462 0.000 0.987 61 Q CA -0.410 55.251 55.803 -0.237 0.000 0.852 61 Q CB 0.788 29.551 28.738 0.042 0.000 1.287 61 Q HN 0.223 nan 8.270 nan 0.000 0.448 62 F N 1.958 121.675 119.950 -0.387 0.000 2.542 62 F HA 0.316 4.842 4.527 -0.000 0.000 0.323 62 F C -0.180 175.401 175.800 -0.364 0.000 1.411 62 F CA -0.321 57.511 58.000 -0.279 0.000 1.124 62 F CB 0.323 39.145 39.000 -0.297 0.000 1.331 62 F HN 0.552 nan 8.300 nan 0.000 0.560 63 F N 0.426 120.444 119.950 0.114 0.000 2.678 63 F HA 0.433 4.960 4.527 -0.000 0.000 0.305 63 F C 1.496 177.351 175.800 0.092 0.000 1.090 63 F CA -0.497 57.551 58.000 0.081 0.000 1.272 63 F CB -0.197 38.829 39.000 0.042 0.000 1.060 63 F HN 0.142 nan 8.300 nan 0.000 0.576 64 A N 0.354 123.334 122.820 0.266 0.000 2.407 64 A HA 0.317 4.637 4.320 -0.000 0.000 0.248 64 A C 1.614 179.346 177.584 0.246 0.000 1.082 64 A CA 0.421 52.601 52.037 0.238 0.000 0.785 64 A CB 0.167 19.311 19.000 0.240 0.000 1.020 64 A HN 0.361 nan 8.150 nan 0.000 0.489 65 S N 1.211 117.047 115.700 0.227 0.000 2.383 65 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 65 S C 1.686 176.465 174.600 0.299 0.000 1.030 65 S CA 1.886 60.218 58.200 0.221 0.000 1.002 65 S CB -0.841 62.473 63.200 0.190 0.000 0.829 65 S HN 0.833 nan 8.310 nan 0.000 0.467 66 Y N 2.941 123.389 120.300 0.246 0.000 2.315 66 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 66 Y C 1.594 177.805 175.900 0.518 0.000 1.154 66 Y CA 1.830 60.144 58.100 0.357 0.000 1.229 66 Y CB -0.430 38.168 38.460 0.231 0.000 0.980 66 Y HN 0.251 nan 8.280 nan 0.000 0.540 67 D N -0.493 120.169 120.400 0.437 0.000 2.234 67 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 67 D C 2.291 178.548 176.300 -0.072 0.000 0.962 67 D CA 1.040 55.202 54.000 0.269 0.000 0.855 67 D CB -0.505 40.480 40.800 0.308 0.000 0.951 67 D HN 0.435 nan 8.370 nan 0.000 0.500 68 A N 1.807 124.627 122.820 0.001 0.000 1.892 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 68 A C -0.166 177.302 177.584 -0.194 0.000 1.188 68 A CA 1.551 53.540 52.037 -0.080 0.000 0.631 68 A CB -1.555 17.448 19.000 0.006 0.000 0.822 68 A HN 0.205 nan 8.150 nan 0.000 0.447 69 P HA -0.051 nan 4.420 nan 0.000 0.218 69 P C 1.617 178.667 177.300 -0.417 0.000 1.149 69 P CA 1.751 64.662 63.100 -0.316 0.000 0.817 69 P CB -0.056 31.394 31.700 -0.416 0.000 0.785 70 A N -0.702 121.775 122.820 -0.571 0.000 1.929 70 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 70 A C 2.280 179.510 177.584 -0.589 0.000 1.176 70 A CA 1.258 52.866 52.037 -0.716 0.000 0.628 70 A CB -1.616 16.453 19.000 -1.552 0.000 0.816 70 A HN -0.024 nan 8.150 nan 0.000 0.444 71 V N 0.879 120.461 119.914 -0.553 0.000 2.252 71 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 71 V C 2.232 178.116 176.094 -0.351 0.000 1.056 71 V CA 2.530 64.555 62.300 -0.458 0.000 1.022 71 V CB -0.776 30.815 31.823 -0.386 0.000 0.641 71 V HN 0.505 nan 8.190 nan 0.000 0.445 72 D N -0.037 120.157 120.400 -0.344 0.000 2.117 72 D HA -0.078 4.561 4.640 -0.000 0.000 0.198 72 D C 2.232 178.392 176.300 -0.233 0.000 0.982 72 D CA 1.564 55.346 54.000 -0.363 0.000 0.828 72 D CB -0.419 40.269 40.800 -0.187 0.000 0.967 72 D HN 0.425 nan 8.370 nan 0.000 0.464 73 A N 0.294 122.960 122.820 -0.256 0.000 1.908 73 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 73 A C 2.074 179.655 177.584 -0.006 0.000 1.181 73 A CA 2.018 53.927 52.037 -0.214 0.000 0.627 73 A CB -0.867 17.971 19.000 -0.270 0.000 0.818 73 A HN 0.298 nan 8.150 nan 0.000 0.445 74 H N -2.667 116.307 119.070 -0.159 0.000 2.333 74 H HA -0.109 4.447 4.556 -0.000 0.000 0.302 74 H C 1.849 177.115 175.328 -0.103 0.000 1.075 74 H CA 2.067 58.038 56.048 -0.129 0.000 1.348 74 H CB -0.360 29.258 29.762 -0.241 0.000 1.393 74 H HN 0.563 nan 8.280 nan 0.000 0.509 75 Y N -0.493 119.666 120.300 -0.234 0.000 2.163 75 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 75 Y C 1.625 177.412 175.900 -0.189 0.000 1.136 75 Y CA 1.574 59.493 58.100 -0.302 0.000 1.147 75 Y CB -0.377 37.807 38.460 -0.462 0.000 0.987 75 Y HN 0.210 nan 8.280 nan 0.000 0.509 76 Y N -0.312 120.053 120.300 0.110 0.000 2.293 76 Y HA -0.063 4.486 4.550 -0.000 0.000 0.291 76 Y C 2.571 178.494 175.900 0.038 0.000 1.137 76 Y CA 0.477 58.619 58.100 0.069 0.000 1.202 76 Y CB -1.366 37.146 38.460 0.087 0.000 0.990 76 Y HN 0.239 nan 8.280 nan 0.000 0.537 77 A N 0.311 123.227 122.820 0.159 0.000 1.908 77 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 77 A C 2.663 180.298 177.584 0.085 0.000 1.181 77 A CA 1.975 54.093 52.037 0.136 0.000 0.627 77 A CB -1.426 17.642 19.000 0.113 0.000 0.818 77 A HN 0.457 nan 8.150 nan 0.000 0.445 78 G N -0.786 107.969 108.800 -0.076 0.000 2.408 78 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 78 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 78 G C 1.490 176.390 174.900 0.000 0.000 1.150 78 G CA 1.174 46.205 45.100 -0.115 0.000 0.776 78 G HN 0.333 nan 8.290 nan 0.000 0.542 79 V N 1.132 121.033 119.914 -0.020 0.000 2.295 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 79 V C 3.153 179.379 176.094 0.220 0.000 1.049 79 V CA 2.350 64.720 62.300 0.118 0.000 1.024 79 V CB -0.986 30.947 31.823 0.182 0.000 0.648 79 V HN 0.387 nan 8.190 nan 0.000 0.447 80 T N -0.803 113.882 114.554 0.218 0.000 2.746 80 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 80 T C 1.754 176.645 174.700 0.318 0.000 1.039 80 T CA 2.004 64.258 62.100 0.257 0.000 1.142 80 T CB -0.428 68.599 68.868 0.265 0.000 0.866 80 T HN 0.556 nan 8.240 nan 0.000 0.444 81 Y N 2.501 122.900 120.300 0.164 0.000 2.114 81 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 81 Y C 2.012 177.964 175.900 0.087 0.000 1.165 81 Y CA 1.709 59.882 58.100 0.122 0.000 1.148 81 Y CB -0.464 38.021 38.460 0.043 0.000 0.972 81 Y HN 0.125 nan 8.280 nan 0.000 0.504 82 D N -1.089 119.462 120.400 0.252 0.000 2.144 82 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 82 D C 1.931 178.181 176.300 -0.082 0.000 0.984 82 D CA 1.604 55.696 54.000 0.154 0.000 0.834 82 D CB -0.822 40.128 40.800 0.250 0.000 0.955 82 D HN 0.537 nan 8.370 nan 0.000 0.465 83 Y N 0.314 120.434 120.300 -0.299 0.000 2.097 83 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 83 Y C 2.078 177.621 175.900 -0.595 0.000 1.152 83 Y CA 1.638 59.269 58.100 -0.782 0.000 1.136 83 Y CB -0.597 37.423 38.460 -0.735 0.000 0.975 83 Y HN -0.049 nan 8.280 nan 0.000 0.498 84 Y N 0.632 120.722 120.300 -0.349 0.000 2.242 84 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 84 Y C 2.666 178.271 175.900 -0.493 0.000 1.137 84 Y CA 2.030 59.880 58.100 -0.417 0.000 1.181 84 Y CB -0.473 37.842 38.460 -0.241 0.000 0.989 84 Y HN 0.134 nan 8.280 nan 0.000 0.527 85 K N 0.134 120.326 120.400 -0.348 0.000 2.001 85 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 85 K C 1.647 178.073 176.600 -0.290 0.000 1.048 85 K CA 1.734 57.826 56.287 -0.325 0.000 0.932 85 K CB -0.099 32.198 32.500 -0.338 0.000 0.715 85 K HN 0.198 nan 8.250 nan 0.000 0.437 86 N N 0.136 118.653 118.700 -0.306 0.000 2.270 86 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 86 N C 1.671 176.953 175.510 -0.379 0.000 1.016 86 N CA 1.008 53.911 53.050 -0.245 0.000 0.870 86 N CB 0.176 38.604 38.487 -0.099 0.000 0.979 86 N HN 0.067 nan 8.380 nan 0.000 0.431 87 V N -0.025 119.471 119.914 -0.697 0.000 2.795 87 V HA 0.016 4.136 4.120 -0.000 0.000 0.243 87 V C 1.075 176.580 176.094 -0.981 0.000 1.069 87 V CA 0.942 62.686 62.300 -0.927 0.000 1.089 87 V CB -0.135 30.803 31.823 -1.475 0.000 0.756 87 V HN 0.310 nan 8.190 nan 0.000 0.471 88 H N -0.800 117.897 119.070 -0.620 0.000 2.893 88 H HA 0.274 4.830 4.556 -0.000 0.000 0.270 88 H C 0.882 175.958 175.328 -0.419 0.000 1.095 88 H CA 0.071 55.726 56.048 -0.654 0.000 1.186 88 H CB 0.135 29.182 29.762 -1.193 0.000 1.562 88 H HN 0.411 nan 8.280 nan 0.000 0.536 89 N N 1.561 120.115 118.700 -0.243 0.000 2.721 89 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 89 N C -0.225 175.212 175.510 -0.123 0.000 1.072 89 N CA 0.312 53.270 53.050 -0.154 0.000 0.710 89 N CB -0.817 37.613 38.487 -0.096 0.000 0.993 89 N HN 0.389 nan 8.380 nan 0.000 0.547 90 R N 0.679 121.086 120.500 -0.154 0.000 2.338 90 R HA 0.408 4.748 4.340 -0.000 0.000 0.317 90 R C -0.438 175.732 176.300 -0.218 0.000 0.968 90 R CA -0.676 55.354 56.100 -0.117 0.000 0.849 90 R CB 0.585 30.863 30.300 -0.037 0.000 1.128 90 R HN 0.220 nan 8.270 nan 0.000 0.448 91 L N 4.369 125.476 121.223 -0.194 0.000 2.270 91 L HA 0.246 4.586 4.340 -0.000 0.000 0.286 91 L C 0.512 177.248 176.870 -0.224 0.000 1.059 91 L CA -0.108 54.597 54.840 -0.225 0.000 0.839 91 L CB 0.941 42.947 42.059 -0.089 0.000 1.221 91 L HN 0.953 nan 8.230 nan 0.000 0.431 92 S N 1.892 117.404 115.700 -0.314 0.000 3.585 92 S HA -0.293 4.177 4.470 -0.000 0.000 0.638 92 S C 0.843 175.272 174.600 -0.287 0.000 2.340 92 S CA 1.164 59.264 58.200 -0.166 0.000 2.517 92 S CB -0.406 62.737 63.200 -0.093 0.000 0.329 92 S HN 0.725 nan 8.310 nan 0.000 1.795 93 Y N 0.804 120.953 120.300 -0.251 0.000 2.395 93 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 93 Y C 1.854 177.493 175.900 -0.435 0.000 1.123 93 Y CA 1.172 59.047 58.100 -0.374 0.000 1.227 93 Y CB -0.570 37.669 38.460 -0.369 0.000 1.012 93 Y HN 0.607 nan 8.280 nan 0.000 0.552 94 D N -0.360 119.562 120.400 -0.797 0.000 2.339 94 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 94 D C 1.843 177.892 176.300 -0.419 0.000 1.050 94 D CA 0.535 54.008 54.000 -0.879 0.000 0.856 94 D CB -0.153 39.869 40.800 -1.298 0.000 0.922 94 D HN 0.532 nan 8.370 nan 0.000 0.518 95 G N 1.005 109.613 108.800 -0.320 0.000 2.184 95 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 95 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 95 G C 0.595 175.397 174.900 -0.164 0.000 0.975 95 G CA 0.395 45.381 45.100 -0.189 0.000 0.642 95 G HN 0.537 nan 8.290 nan 0.000 0.536 96 N N 0.481 119.053 118.700 -0.213 0.000 2.433 96 N HA 0.213 4.953 4.740 -0.000 0.000 0.270 96 N C 0.547 175.977 175.510 -0.132 0.000 1.354 96 N CA 0.276 53.239 53.050 -0.144 0.000 0.889 96 N CB -0.587 37.826 38.487 -0.123 0.000 1.285 96 N HN 0.427 nan 8.380 nan 0.000 0.503 97 N N -0.438 118.185 118.700 -0.128 0.000 2.725 97 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 97 N C -0.584 174.869 175.510 -0.095 0.000 1.103 97 N CA 0.358 53.385 53.050 -0.038 0.000 0.707 97 N CB -0.791 37.713 38.487 0.029 0.000 1.043 97 N HN 0.421 nan 8.380 nan 0.000 0.553 98 A N 0.365 123.013 122.820 -0.286 0.000 2.561 98 A HA 0.432 4.752 4.320 -0.000 0.000 0.234 98 A C 1.055 178.592 177.584 -0.079 0.000 1.055 98 A CA 0.546 52.408 52.037 -0.291 0.000 0.756 98 A CB 0.240 18.814 19.000 -0.710 0.000 0.986 98 A HN 0.562 nan 8.150 nan 0.000 0.505 99 A N 2.321 125.202 122.820 0.102 0.000 2.540 99 A HA 0.419 4.738 4.320 -0.000 0.000 0.239 99 A C 0.181 178.015 177.584 0.417 0.000 1.061 99 A CA 0.122 52.337 52.037 0.297 0.000 0.758 99 A CB -0.343 18.846 19.000 0.315 0.000 0.991 99 A HN 0.725 nan 8.150 nan 0.000 0.502 100 I N 3.378 124.220 120.570 0.453 0.000 2.304 100 I HA 0.271 4.440 4.170 -0.000 0.000 0.291 100 I C 0.450 176.868 176.117 0.502 0.000 1.018 100 I CA 0.032 61.638 61.300 0.511 0.000 1.260 100 I CB 0.748 38.993 38.000 0.407 0.000 1.390 100 I HN 0.655 nan 8.210 nan 0.000 0.475 101 R N 4.552 125.330 120.500 0.463 0.000 2.514 101 R HA 0.696 5.036 4.340 -0.000 0.000 0.301 101 R C -0.944 175.560 176.300 0.340 0.000 0.962 101 R CA -0.656 55.714 56.100 0.450 0.000 0.882 101 R CB 2.138 32.629 30.300 0.319 0.000 1.143 101 R HN 0.509 nan 8.270 nan 0.000 0.452 102 S N 0.653 116.599 115.700 0.411 0.000 2.541 102 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 102 S C -0.923 173.896 174.600 0.364 0.000 1.112 102 S CA -0.826 57.574 58.200 0.333 0.000 0.925 102 S CB 2.214 65.672 63.200 0.431 0.000 1.067 102 S HN 0.479 nan 8.310 nan 0.000 0.479 103 S N 1.640 117.469 115.700 0.215 0.000 2.482 103 S HA 0.772 5.242 4.470 -0.000 0.000 0.303 103 S C -0.043 174.714 174.600 0.262 0.000 1.091 103 S CA -0.782 57.566 58.200 0.247 0.000 1.057 103 S CB 1.460 64.727 63.200 0.110 0.000 1.031 103 S HN 0.723 nan 8.310 nan 0.000 0.485 104 V N -0.160 119.914 119.914 0.266 0.000 3.166 104 V HA 0.670 4.790 4.120 -0.000 0.000 0.317 104 V C 0.004 176.210 176.094 0.186 0.000 1.136 104 V CA -0.813 61.579 62.300 0.153 0.000 1.035 104 V CB 0.766 32.526 31.823 -0.106 0.000 1.110 104 V HN 0.994 nan 8.190 nan 0.000 0.450 105 H N -1.543 117.649 119.070 0.204 0.000 2.839 105 H HA -0.208 4.348 4.556 0.000 0.000 0.298 105 H C -0.487 174.993 175.328 0.254 0.000 1.224 105 H CA 1.148 57.305 56.048 0.183 0.000 1.144 105 H CB -1.728 27.993 29.762 -0.068 0.000 1.372 105 H HN 0.929 nan 8.280 nan 0.000 0.408 106 Y N 1.361 121.792 120.300 0.217 0.000 2.436 106 Y HA 0.307 4.858 4.550 0.000 0.000 0.336 106 Y C 1.162 177.147 175.900 0.140 0.000 1.049 106 Y CA 1.317 59.489 58.100 0.120 0.000 1.294 106 Y CB 0.563 39.031 38.460 0.014 0.000 1.179 106 Y HN 0.514 nan 8.280 nan 0.000 0.520 107 S N 3.602 119.095 115.700 -0.344 0.000 3.443 107 S HA -0.263 4.206 4.470 -0.000 0.000 0.635 107 S C -0.938 173.725 174.600 0.105 0.000 2.555 107 S CA 0.842 58.887 58.200 -0.259 0.000 2.778 107 S CB -0.658 62.230 63.200 -0.519 0.000 0.331 107 S HN 0.875 nan 8.310 nan 0.000 1.765 108 Q N 0.252 120.102 119.800 0.084 0.000 2.330 108 Q HA 0.518 4.858 4.340 -0.000 0.000 0.269 108 Q C 0.593 176.673 176.000 0.133 0.000 1.022 108 Q CA -0.099 55.750 55.803 0.076 0.000 0.796 108 Q CB 1.569 30.291 28.738 -0.027 0.000 1.271 108 Q HN 1.749 nan 8.270 nan 0.000 0.450 109 G N 2.037 110.926 108.800 0.148 0.000 2.341 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G C -0.619 174.419 174.900 0.231 0.000 1.021 109 G CA 0.396 45.594 45.100 0.163 0.000 0.905 109 G HN 0.616 nan 8.290 nan 0.000 0.508 110 Y N 1.021 121.412 120.300 0.153 0.000 2.486 110 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 110 Y C 0.619 176.608 175.900 0.148 0.000 1.000 110 Y CA -1.359 56.846 58.100 0.175 0.000 1.253 110 Y CB 0.528 39.149 38.460 0.269 0.000 1.140 110 Y HN 0.148 nan 8.280 nan 0.000 0.526 111 N N 5.737 124.300 118.700 -0.229 0.000 3.091 111 N HA 0.054 4.793 4.740 -0.000 0.000 0.301 111 N C -0.958 174.237 175.510 -0.526 0.000 1.325 111 N CA 0.130 53.071 53.050 -0.182 0.000 1.143 111 N CB -0.572 37.998 38.487 0.137 0.000 1.450 111 N HN 0.670 nan 8.380 nan 0.000 0.542 112 N N -0.445 117.889 118.700 -0.610 0.000 3.348 112 N HA 0.603 5.343 4.740 -0.000 0.000 0.233 112 N C -2.099 173.361 175.510 -0.084 0.000 1.440 112 N CA -0.569 52.199 53.050 -0.470 0.000 0.887 112 N CB 1.188 39.344 38.487 -0.552 0.000 1.410 112 N HN 0.059 nan 8.380 nan 0.000 0.502 113 A N 0.623 123.460 122.820 0.028 0.000 2.574 113 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 113 A C -1.787 175.868 177.584 0.118 0.000 1.062 113 A CA -0.511 51.526 52.037 -0.000 0.000 0.686 113 A CB 0.552 19.526 19.000 -0.043 0.000 1.285 113 A HN 0.976 nan 8.150 nan 0.000 0.403 114 F N -1.203 118.642 119.950 -0.175 0.000 2.744 114 F HA 0.675 5.202 4.527 -0.001 0.000 0.311 114 F C -1.425 174.337 175.800 -0.065 0.000 1.144 114 F CA -1.270 56.691 58.000 -0.066 0.000 0.938 114 F CB 0.964 39.923 39.000 -0.068 0.000 1.292 114 F HN 0.805 nan 8.300 nan 0.000 0.444 115 W N 5.506 126.812 121.300 0.010 0.000 2.335 115 W HA 0.297 4.958 4.660 0.000 0.000 0.307 115 W C -0.433 176.109 176.519 0.039 0.000 1.117 115 W CA -0.548 56.751 57.345 -0.077 0.000 1.228 115 W CB 1.683 31.121 29.460 -0.036 0.000 1.240 115 W HN 0.858 nan 8.180 nan 0.000 0.468 116 N N 4.185 122.536 118.700 -0.580 0.000 2.268 116 N HA 0.120 4.860 4.740 -0.000 0.000 0.204 116 N C 1.064 176.276 175.510 -0.497 0.000 1.124 116 N CA 0.615 53.481 53.050 -0.306 0.000 0.838 116 N CB 0.310 38.705 38.487 -0.154 0.000 0.994 116 N HN 0.780 nan 8.380 nan 0.000 0.489 117 G N -1.000 107.259 108.800 -0.903 0.000 2.279 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.223 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.223 117 G C 0.777 175.380 174.900 -0.494 0.000 1.015 117 G CA 0.339 45.189 45.100 -0.417 0.000 0.621 117 G HN 0.437 nan 8.290 nan 0.000 0.506 118 S N -0.008 115.096 115.700 -0.993 0.000 2.648 118 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 118 S C 0.168 174.223 174.600 -0.908 0.000 1.082 118 S CA 0.848 58.664 58.200 -0.639 0.000 1.116 118 S CB 1.098 64.098 63.200 -0.334 0.000 1.040 118 S HN 1.121 nan 8.310 nan 0.000 0.572 119 E N 0.012 119.371 120.200 -1.401 0.000 2.429 119 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 119 E C -1.403 174.829 176.600 -0.613 0.000 1.068 119 E CA -1.033 54.922 56.400 -0.741 0.000 0.837 119 E CB 0.580 30.058 29.700 -0.370 0.000 1.357 119 E HN -0.159 nan 8.360 nan 0.000 0.455 120 M N 1.386 120.909 119.600 -0.128 0.000 2.274 120 M HA 0.432 4.912 4.480 -0.000 0.000 0.344 120 M C -0.733 175.280 176.300 -0.479 0.000 1.161 120 M CA -0.810 54.369 55.300 -0.201 0.000 1.126 120 M CB 1.153 33.765 32.600 0.020 0.000 1.522 120 M HN 0.521 nan 8.290 nan 0.000 0.461 121 V N 4.171 123.555 119.914 -0.883 0.000 2.623 121 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 121 V C -1.518 174.040 176.094 -0.893 0.000 1.054 121 V CA -0.796 60.941 62.300 -0.938 0.000 0.882 121 V CB 1.863 32.709 31.823 -1.628 0.000 1.002 121 V HN 0.708 nan 8.190 nan 0.000 0.424 122 Y N 1.947 122.141 120.300 -0.178 0.000 2.350 122 Y HA 0.723 5.273 4.550 -0.000 0.000 0.338 122 Y C 0.890 176.880 175.900 0.150 0.000 0.961 122 Y CA -0.500 57.590 58.100 -0.017 0.000 1.100 122 Y CB 2.141 40.592 38.460 -0.015 0.000 1.179 122 Y HN 0.769 nan 8.280 nan 0.000 0.454 123 G N 1.043 110.101 108.800 0.430 0.000 2.634 123 G HA2 0.084 4.044 3.960 -0.000 0.000 0.255 123 G HA3 0.084 4.044 3.960 -0.000 0.000 0.255 123 G C 0.129 175.210 174.900 0.303 0.000 1.205 123 G CA -0.446 44.956 45.100 0.503 0.000 0.884 123 G HN 0.705 nan 8.290 nan 0.000 0.549 124 D N -0.180 120.406 120.400 0.311 0.000 2.350 124 D HA 0.213 4.853 4.640 -0.000 0.000 0.213 124 D C 1.641 178.070 176.300 0.214 0.000 1.031 124 D CA 1.176 55.324 54.000 0.246 0.000 0.861 124 D CB 0.183 41.183 40.800 0.333 0.000 0.926 124 D HN 0.887 nan 8.370 nan 0.000 0.520 125 G N 2.315 111.241 108.800 0.209 0.000 2.846 125 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G C 0.149 175.161 174.900 0.187 0.000 1.464 125 G CA 0.068 45.300 45.100 0.219 0.000 0.891 125 G HN 0.216 nan 8.290 nan 0.000 0.552 126 D N -0.694 119.805 120.400 0.164 0.000 2.340 126 D HA 0.398 5.038 4.640 -0.000 0.000 0.217 126 D C 1.856 178.205 176.300 0.082 0.000 1.081 126 D CA 1.042 55.108 54.000 0.110 0.000 0.842 126 D CB -0.142 40.710 40.800 0.088 0.000 0.934 126 D HN 2.170 nan 8.370 nan 0.000 0.511 127 G N 0.098 108.955 108.800 0.095 0.000 2.212 127 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.266 127 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.266 127 G C 0.888 175.796 174.900 0.013 0.000 0.978 127 G CA 0.679 45.816 45.100 0.061 0.000 0.632 127 G HN 0.489 nan 8.290 nan 0.000 0.537 128 Q N -1.326 118.469 119.800 -0.008 0.000 2.606 128 Q HA 0.106 4.446 4.340 -0.000 0.000 0.215 128 Q C 2.598 178.501 176.000 -0.162 0.000 0.908 128 Q CA 1.026 56.790 55.803 -0.066 0.000 0.908 128 Q CB 0.205 28.916 28.738 -0.045 0.000 1.120 128 Q HN 0.434 nan 8.270 nan 0.000 0.628 129 T N 0.218 114.683 114.554 -0.149 0.000 2.851 129 T HA 0.064 4.414 4.350 -0.000 0.000 0.262 129 T C -0.138 174.272 174.700 -0.483 0.000 1.043 129 T CA 0.990 62.889 62.100 -0.335 0.000 1.140 129 T CB 0.060 68.849 68.868 -0.132 0.000 0.872 129 T HN 0.003 nan 8.240 nan 0.000 0.446 130 F N -0.034 119.890 119.950 -0.044 0.000 2.588 130 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 130 F C -0.118 175.700 175.800 0.030 0.000 1.082 130 F CA -1.914 56.097 58.000 0.019 0.000 0.929 130 F CB 1.491 40.532 39.000 0.068 0.000 1.254 130 F HN -0.036 nan 8.300 nan 0.000 0.455 131 I N -0.390 120.341 120.570 0.268 0.000 3.210 131 I HA 0.658 4.828 4.170 -0.000 0.000 0.316 131 I C -2.603 173.639 176.117 0.209 0.000 1.067 131 I CA -2.872 58.544 61.300 0.194 0.000 1.047 131 I CB 0.850 38.926 38.000 0.127 0.000 1.352 131 I HN 0.240 nan 8.210 nan 0.000 0.565 132 P HA 0.027 nan 4.420 nan 0.000 0.258 132 P C 0.215 177.564 177.300 0.081 0.000 1.172 132 P CA 0.297 63.456 63.100 0.099 0.000 0.762 132 P CB 0.391 32.113 31.700 0.036 0.000 0.764 133 L N 3.215 124.488 121.223 0.082 0.000 2.275 133 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 133 L C 2.200 179.115 176.870 0.075 0.000 1.119 133 L CA 1.784 56.673 54.840 0.082 0.000 0.790 133 L CB -0.904 41.167 42.059 0.021 0.000 0.919 133 L HN 0.374 nan 8.230 nan 0.000 0.443 134 S N -1.121 114.507 115.700 -0.119 0.000 2.507 134 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 134 S C 2.055 176.637 174.600 -0.030 0.000 0.988 134 S CA 0.613 58.589 58.200 -0.374 0.000 0.944 134 S CB -0.827 61.864 63.200 -0.848 0.000 0.762 134 S HN 0.398 nan 8.310 nan 0.000 0.526 135 G N 1.206 110.025 108.800 0.031 0.000 2.535 135 G HA2 0.277 4.237 3.960 -0.000 0.000 0.218 135 G HA3 0.277 4.237 3.960 -0.000 0.000 0.218 135 G C 0.553 175.513 174.900 0.100 0.000 1.122 135 G CA 0.263 45.437 45.100 0.123 0.000 0.769 135 G HN 0.719 nan 8.290 nan 0.000 0.549 136 G N -0.147 108.666 108.800 0.022 0.000 2.377 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.316 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.316 136 G C 0.715 175.470 174.900 -0.242 0.000 1.115 136 G CA -0.685 44.367 45.100 -0.080 0.000 0.952 136 G HN 0.142 nan 8.290 nan 0.000 0.441 137 I N 2.012 122.247 120.570 -0.558 0.000 2.286 137 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 137 I C 2.359 178.334 176.117 -0.237 0.000 1.115 137 I CA 1.874 62.777 61.300 -0.662 0.000 1.392 137 I CB 0.202 37.716 38.000 -0.811 0.000 1.065 137 I HN 0.610 nan 8.210 nan 0.000 0.418 138 D N 0.282 120.580 120.400 -0.169 0.000 2.178 138 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 138 D C 2.022 178.342 176.300 0.034 0.000 0.980 138 D CA 1.369 55.330 54.000 -0.065 0.000 0.842 138 D CB -0.962 39.792 40.800 -0.076 0.000 0.948 138 D HN 0.304 nan 8.370 nan 0.000 0.472 139 V N 0.591 120.523 119.914 0.031 0.000 2.307 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 139 V C 2.825 179.043 176.094 0.208 0.000 1.045 139 V CA 1.305 63.664 62.300 0.098 0.000 1.024 139 V CB -0.464 31.417 31.823 0.096 0.000 0.651 139 V HN 0.140 nan 8.190 nan 0.000 0.449 140 V N 0.499 120.538 119.914 0.207 0.000 2.261 140 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 140 V C 2.749 178.984 176.094 0.235 0.000 1.047 140 V CA 2.236 64.719 62.300 0.305 0.000 1.015 140 V CB -1.222 30.756 31.823 0.258 0.000 0.642 140 V HN 0.552 nan 8.190 nan 0.000 0.446 141 A N -0.796 122.117 122.820 0.155 0.000 1.933 141 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 141 A C 2.064 179.741 177.584 0.155 0.000 1.175 141 A CA 2.224 54.348 52.037 0.145 0.000 0.628 141 A CB -0.915 18.122 19.000 0.062 0.000 0.814 141 A HN 0.802 nan 8.150 nan 0.000 0.444 142 H N -0.269 118.835 119.070 0.057 0.000 2.289 142 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 142 H C 1.985 177.306 175.328 -0.012 0.000 1.091 142 H CA 2.134 58.197 56.048 0.025 0.000 1.274 142 H CB 0.109 29.905 29.762 0.056 0.000 1.364 142 H HN 0.385 nan 8.280 nan 0.000 0.490 143 E N 0.405 120.797 120.200 0.320 0.000 2.106 143 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 143 E C 2.598 179.255 176.600 0.095 0.000 0.984 143 E CA 0.750 57.342 56.400 0.320 0.000 0.806 143 E CB -0.221 29.647 29.700 0.279 0.000 0.750 143 E HN 0.554 nan 8.360 nan 0.000 0.458 144 L N 0.801 122.049 121.223 0.043 0.000 2.141 144 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 144 L C 2.379 179.088 176.870 -0.269 0.000 1.094 144 L CA 1.173 55.934 54.840 -0.131 0.000 0.763 144 L CB -0.487 41.590 42.059 0.031 0.000 0.908 144 L HN 0.100 nan 8.230 nan 0.000 0.437 145 T N -2.105 112.362 114.554 -0.146 0.000 2.833 145 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 145 T C 1.763 176.291 174.700 -0.286 0.000 1.054 145 T CA 1.001 62.995 62.100 -0.177 0.000 1.135 145 T CB -0.322 68.535 68.868 -0.017 0.000 0.869 145 T HN 0.346 nan 8.240 nan 0.000 0.466 146 H N 1.103 120.027 119.070 -0.244 0.000 2.387 146 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 146 H C 2.600 177.619 175.328 -0.515 0.000 1.099 146 H CA 1.402 57.286 56.048 -0.273 0.000 1.315 146 H CB -0.612 29.053 29.762 -0.162 0.000 1.380 146 H HN 0.426 nan 8.280 nan 0.000 0.513 147 A N 0.622 122.906 122.820 -0.893 0.000 1.877 147 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 147 A C 2.886 180.254 177.584 -0.360 0.000 1.186 147 A CA 1.626 52.947 52.037 -1.193 0.000 0.620 147 A CB -0.890 16.800 19.000 -2.183 0.000 0.822 147 A HN 0.210 nan 8.150 nan 0.000 0.443 148 V N -0.116 119.602 119.914 -0.327 0.000 2.252 148 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 148 V C 2.760 178.801 176.094 -0.089 0.000 1.056 148 V CA 2.632 64.810 62.300 -0.203 0.000 1.022 148 V CB -1.439 30.146 31.823 -0.396 0.000 0.641 148 V HN 0.616 nan 8.190 nan 0.000 0.445 149 T N -0.452 114.047 114.554 -0.091 0.000 2.684 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.643 176.346 174.700 0.005 0.000 1.036 149 T CA 1.749 63.838 62.100 -0.018 0.000 1.148 149 T CB -0.471 68.419 68.868 0.038 0.000 0.863 149 T HN 0.483 nan 8.240 nan 0.000 0.436 150 D N 0.174 120.568 120.400 -0.010 0.000 2.149 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 150 D C 1.394 177.636 176.300 -0.097 0.000 0.990 150 D CA 1.159 55.138 54.000 -0.035 0.000 0.839 150 D CB -0.283 40.501 40.800 -0.026 0.000 0.948 150 D HN 0.498 nan 8.370 nan 0.000 0.460 151 Y N -0.189 120.106 120.300 -0.008 0.000 2.511 151 Y HA 0.047 4.597 4.550 -0.000 0.000 0.279 151 Y C 2.005 177.884 175.900 -0.034 0.000 1.157 151 Y CA 0.677 58.780 58.100 0.005 0.000 1.300 151 Y CB 0.318 38.795 38.460 0.029 0.000 1.052 151 Y HN 0.040 nan 8.280 nan 0.000 0.529 152 T N -4.648 109.943 114.554 0.061 0.000 3.066 152 T HA 0.341 4.691 4.350 -0.000 0.000 0.176 152 T C 2.115 176.800 174.700 -0.024 0.000 0.826 152 T CA 0.383 62.476 62.100 -0.012 0.000 1.280 152 T CB -0.725 68.090 68.868 -0.088 0.000 2.214 152 T HN -0.099 nan 8.240 nan 0.000 0.399 153 A N 1.088 123.891 122.820 -0.028 0.000 1.933 153 A HA 0.395 4.715 4.320 -0.000 0.000 0.218 153 A C 2.187 179.777 177.584 0.009 0.000 1.175 153 A CA 1.853 53.885 52.037 -0.008 0.000 0.628 153 A CB -1.725 17.281 19.000 0.011 0.000 0.814 153 A HN 2.085 nan 8.150 nan 0.000 0.444 154 G N -1.337 107.473 108.800 0.016 0.000 2.198 154 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.257 154 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.257 154 G C 0.022 174.953 174.900 0.052 0.000 1.042 154 G CA 0.184 45.296 45.100 0.020 0.000 0.791 154 G HN 0.546 nan 8.290 nan 0.000 0.502 155 L N 0.096 121.367 121.223 0.079 0.000 2.700 155 L HA 0.089 4.429 4.340 -0.000 0.000 0.276 155 L C 1.504 178.456 176.870 0.136 0.000 1.200 155 L CA 0.020 54.926 54.840 0.110 0.000 0.951 155 L CB 0.197 42.341 42.059 0.142 0.000 1.226 155 L HN 0.230 nan 8.230 nan 0.000 0.489 156 I N 3.807 124.444 120.570 0.112 0.000 2.710 156 I HA -0.182 3.988 4.170 -0.000 0.000 0.286 156 I C 0.286 176.507 176.117 0.174 0.000 1.181 156 I CA 0.319 61.693 61.300 0.123 0.000 1.430 156 I CB 0.082 38.130 38.000 0.079 0.000 1.367 156 I HN 0.414 nan 8.210 nan 0.000 0.577 157 Y N 6.452 126.773 120.300 0.035 0.000 2.851 157 Y HA 0.280 4.830 4.550 -0.000 0.000 0.369 157 Y C 0.156 176.075 175.900 0.031 0.000 1.226 157 Y CA 0.095 58.214 58.100 0.031 0.000 1.949 157 Y CB -0.311 38.154 38.460 0.008 0.000 2.059 157 Y HN 0.550 nan 8.280 nan 0.000 0.420 158 Q N 1.979 121.741 119.800 -0.064 0.000 2.479 158 Q HA 0.313 4.653 4.340 -0.000 0.000 0.276 158 Q C -0.320 175.646 176.000 -0.056 0.000 0.989 158 Q CA -0.594 55.165 55.803 -0.073 0.000 0.864 158 Q CB 0.928 29.665 28.738 -0.001 0.000 1.444 158 Q HN 0.474 nan 8.270 nan 0.000 0.388 159 N N 0.972 119.637 118.700 -0.059 0.000 1.202 159 N HA -0.298 4.442 4.740 -0.000 0.000 0.108 159 N C 0.334 175.812 175.510 -0.054 0.000 0.816 159 N CA 1.611 54.627 53.050 -0.058 0.000 0.848 159 N CB -0.708 37.746 38.487 -0.055 0.000 0.972 159 N HN 0.835 nan 8.380 nan 0.000 0.645 160 E N 0.441 120.588 120.200 -0.088 0.000 2.072 160 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 160 E C 1.958 178.667 176.600 0.182 0.000 0.985 160 E CA 1.792 58.135 56.400 -0.096 0.000 0.801 160 E CB -0.169 29.367 29.700 -0.274 0.000 0.750 160 E HN 0.622 nan 8.360 nan 0.000 0.452 161 S N 0.226 115.999 115.700 0.121 0.000 2.382 161 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 161 S C 2.192 176.882 174.600 0.151 0.000 1.027 161 S CA 1.042 59.335 58.200 0.154 0.000 0.991 161 S CB -0.642 62.622 63.200 0.106 0.000 0.823 161 S HN 0.306 nan 8.310 nan 0.000 0.469 162 G N 1.350 110.191 108.800 0.068 0.000 2.408 162 G HA2 0.114 4.074 3.960 -0.000 0.000 0.217 162 G HA3 0.114 4.074 3.960 -0.000 0.000 0.217 162 G C 1.619 176.506 174.900 -0.022 0.000 1.150 162 G CA 0.708 45.775 45.100 -0.055 0.000 0.776 162 G HN 0.779 nan 8.290 nan 0.000 0.542 163 A N 0.556 123.442 122.820 0.111 0.000 1.968 163 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 163 A C 2.347 180.087 177.584 0.260 0.000 1.169 163 A CA 0.911 53.078 52.037 0.216 0.000 0.638 163 A CB -0.245 19.004 19.000 0.415 0.000 0.812 163 A HN 0.365 nan 8.150 nan 0.000 0.446 164 I N 0.093 120.853 120.570 0.316 0.000 2.179 164 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 164 I C 2.496 178.733 176.117 0.200 0.000 1.088 164 I CA 1.381 62.813 61.300 0.220 0.000 1.357 164 I CB -0.450 37.688 38.000 0.230 0.000 1.051 164 I HN 0.373 nan 8.210 nan 0.000 0.409 165 N N 1.019 119.850 118.700 0.219 0.000 2.069 165 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 165 N C 1.783 177.451 175.510 0.264 0.000 1.031 165 N CA 1.664 54.871 53.050 0.263 0.000 0.852 165 N CB -0.095 38.614 38.487 0.371 0.000 1.018 165 N HN 0.258 nan 8.380 nan 0.000 0.423 166 E N 0.685 121.049 120.200 0.273 0.000 2.058 166 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 166 E C 1.917 178.602 176.600 0.142 0.000 0.997 166 E CA 1.122 57.667 56.400 0.241 0.000 0.801 166 E CB -0.577 29.215 29.700 0.154 0.000 0.746 166 E HN 0.466 nan 8.360 nan 0.000 0.450 167 A N 1.697 124.596 122.820 0.131 0.000 1.883 167 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 167 A C 2.247 179.864 177.584 0.054 0.000 1.186 167 A CA 1.299 53.390 52.037 0.090 0.000 0.624 167 A CB -0.583 18.459 19.000 0.070 0.000 0.822 167 A HN 0.166 nan 8.150 nan 0.000 0.444 168 I N 0.124 120.760 120.570 0.110 0.000 2.194 168 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 168 I C 2.601 178.782 176.117 0.106 0.000 1.093 168 I CA 1.898 63.303 61.300 0.175 0.000 1.355 168 I CB -1.407 36.752 38.000 0.265 0.000 1.046 168 I HN 0.248 nan 8.210 nan 0.000 0.413 169 S N 0.404 116.027 115.700 -0.128 0.000 2.382 169 S HA -0.162 4.307 4.470 -0.000 0.000 0.228 169 S C 1.557 176.033 174.600 -0.207 0.000 1.027 169 S CA 1.190 59.133 58.200 -0.430 0.000 0.991 169 S CB -0.159 62.230 63.200 -1.352 0.000 0.823 169 S HN 0.426 nan 8.310 nan 0.000 0.469 170 D N 1.231 121.623 120.400 -0.013 0.000 2.144 170 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 170 D C 1.803 178.113 176.300 0.017 0.000 0.978 170 D CA 0.712 54.799 54.000 0.145 0.000 0.833 170 D CB -0.254 40.646 40.800 0.167 0.000 0.961 170 D HN 0.358 nan 8.370 nan 0.000 0.470 171 I N -0.114 120.403 120.570 -0.087 0.000 2.163 171 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 171 I C 1.970 177.877 176.117 -0.350 0.000 1.081 171 I CA 0.909 62.047 61.300 -0.270 0.000 1.353 171 I CB -0.200 37.490 38.000 -0.516 0.000 1.054 171 I HN -0.110 nan 8.210 nan 0.000 0.407 172 F N 0.809 120.733 119.950 -0.042 0.000 2.325 172 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 172 F C 2.474 178.172 175.800 -0.169 0.000 1.090 172 F CA 1.088 59.036 58.000 -0.086 0.000 1.392 172 F CB -1.261 37.774 39.000 0.059 0.000 1.053 172 F HN 0.003 nan 8.300 nan 0.000 0.521 173 G N -0.719 108.112 108.800 0.051 0.000 2.418 173 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 173 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 173 G C 1.766 176.615 174.900 -0.085 0.000 1.158 173 G CA 1.557 46.665 45.100 0.013 0.000 0.771 173 G HN 0.287 nan 8.290 nan 0.000 0.545 174 T N 1.280 115.768 114.554 -0.110 0.000 2.777 174 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 174 T C 2.442 177.053 174.700 -0.148 0.000 1.040 174 T CA 0.800 62.792 62.100 -0.179 0.000 1.141 174 T CB -0.187 68.542 68.868 -0.230 0.000 0.868 174 T HN 0.152 nan 8.240 nan 0.000 0.444 175 L N 0.805 121.909 121.223 -0.199 0.000 2.131 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 175 L C 2.600 179.287 176.870 -0.306 0.000 1.092 175 L CA 0.703 55.434 54.840 -0.181 0.000 0.759 175 L CB -0.704 41.257 42.059 -0.165 0.000 0.903 175 L HN 0.146 nan 8.230 nan 0.000 0.435 176 V N -0.102 119.524 119.914 -0.480 0.000 2.307 176 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 176 V C 2.485 178.505 176.094 -0.123 0.000 1.045 176 V CA 1.954 64.003 62.300 -0.418 0.000 1.024 176 V CB -0.444 31.171 31.823 -0.348 0.000 0.651 176 V HN 0.490 nan 8.190 nan 0.000 0.449 177 E N -0.307 119.793 120.200 -0.167 0.000 2.097 177 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 177 E C 2.069 178.536 176.600 -0.222 0.000 1.000 177 E CA 1.835 58.102 56.400 -0.221 0.000 0.804 177 E CB -0.189 29.316 29.700 -0.325 0.000 0.740 177 E HN 0.585 nan 8.360 nan 0.000 0.454 178 F N -0.591 119.261 119.950 -0.164 0.000 2.146 178 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 178 F C 2.236 178.030 175.800 -0.009 0.000 1.096 178 F CA 1.366 59.298 58.000 -0.113 0.000 1.275 178 F CB -0.636 38.268 39.000 -0.159 0.000 1.008 178 F HN 0.165 nan 8.300 nan 0.000 0.480 179 Y N 0.643 120.987 120.300 0.074 0.000 2.128 179 Y HA -0.268 4.281 4.550 -0.000 0.000 0.284 179 Y C 2.344 178.276 175.900 0.052 0.000 1.154 179 Y CA 1.452 59.601 58.100 0.081 0.000 1.149 179 Y CB -0.726 37.805 38.460 0.118 0.000 0.976 179 Y HN -0.014 nan 8.280 nan 0.000 0.505 180 A N -0.087 122.763 122.820 0.051 0.000 2.014 180 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 180 A C 1.335 178.889 177.584 -0.049 0.000 1.163 180 A CA 1.163 53.191 52.037 -0.016 0.000 0.652 180 A CB -0.625 18.415 19.000 0.066 0.000 0.808 180 A HN 0.687 nan 8.150 nan 0.000 0.449 181 N N -1.587 117.078 118.700 -0.059 0.000 2.776 181 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 181 N C -0.838 174.629 175.510 -0.072 0.000 1.111 181 N CA 1.112 54.124 53.050 -0.063 0.000 0.711 181 N CB -1.489 36.977 38.487 -0.034 0.000 1.065 181 N HN 0.606 nan 8.380 nan 0.000 0.556 182 K N 0.983 121.329 120.400 -0.090 0.000 2.316 182 K HA 0.251 4.571 4.320 -0.000 0.000 0.267 182 K C 0.007 176.530 176.600 -0.128 0.000 1.025 182 K CA -0.759 55.483 56.287 -0.075 0.000 0.896 182 K CB 0.650 33.132 32.500 -0.030 0.000 1.124 182 K HN 0.208 nan 8.250 nan 0.000 0.451 183 N N 2.189 120.821 118.700 -0.113 0.000 2.689 183 N HA -0.139 4.600 4.740 -0.000 0.000 0.263 183 N C -2.433 172.930 175.510 -0.245 0.000 0.987 183 N CA 0.534 53.505 53.050 -0.131 0.000 0.782 183 N CB -1.179 37.256 38.487 -0.086 0.000 0.903 183 N HN 0.485 nan 8.380 nan 0.000 0.547 184 P HA 0.292 nan 4.420 nan 0.000 0.274 184 P C -0.032 176.850 177.300 -0.697 0.000 1.237 184 P CA 0.250 62.865 63.100 -0.808 0.000 0.793 184 P CB 0.890 31.695 31.700 -1.491 0.000 0.977 185 D N -1.265 118.699 120.400 -0.727 0.000 2.779 185 D HA 0.224 4.864 4.640 -0.000 0.000 0.331 185 D C -1.160 175.006 176.300 -0.223 0.000 1.331 185 D CA -0.582 53.275 54.000 -0.238 0.000 0.866 185 D CB -0.237 40.525 40.800 -0.063 0.000 1.409 185 D HN 0.257 nan 8.370 nan 0.000 0.486 186 W N 0.241 121.624 121.300 0.139 0.000 3.102 186 W HA 0.321 4.981 4.660 -0.000 0.000 0.401 186 W C -0.083 176.470 176.519 0.056 0.000 1.070 186 W CA -0.379 57.059 57.345 0.154 0.000 1.921 186 W CB 0.615 30.192 29.460 0.195 0.000 1.118 186 W HN 0.093 nan 8.180 nan 0.000 0.647 187 E N 0.784 121.076 120.200 0.154 0.000 2.232 187 E HA 0.395 4.745 4.350 -0.000 0.000 0.264 187 E C -0.239 176.374 176.600 0.022 0.000 0.973 187 E CA -0.852 55.608 56.400 0.101 0.000 0.849 187 E CB 2.249 32.006 29.700 0.096 0.000 1.198 187 E HN -0.225 nan 8.360 nan 0.000 0.407 188 I N 0.684 121.247 120.570 -0.011 0.000 2.355 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 188 I C 1.023 177.084 176.117 -0.094 0.000 0.999 188 I CA -0.195 61.080 61.300 -0.042 0.000 1.163 188 I CB 0.217 38.203 38.000 -0.022 0.000 1.316 188 I HN 0.872 nan 8.210 nan 0.000 0.454 189 G N 5.362 114.135 108.800 -0.046 0.000 2.141 189 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 189 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 189 G C 0.926 175.854 174.900 0.046 0.000 0.984 189 G CA 0.381 45.492 45.100 0.017 0.000 0.660 189 G HN 0.695 nan 8.290 nan 0.000 0.525 190 E N 1.018 121.221 120.200 0.004 0.000 2.204 190 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 190 E C 1.298 177.937 176.600 0.064 0.000 0.990 190 E CA 1.576 58.001 56.400 0.042 0.000 0.821 190 E CB -0.394 29.320 29.700 0.023 0.000 0.750 190 E HN 0.416 nan 8.360 nan 0.000 0.477 191 D N 0.901 121.326 120.400 0.042 0.000 2.269 191 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 191 D C 1.871 178.222 176.300 0.084 0.000 0.963 191 D CA 1.622 55.647 54.000 0.041 0.000 0.864 191 D CB 0.427 41.231 40.800 0.006 0.000 0.936 191 D HN 0.357 nan 8.370 nan 0.000 0.505 192 V N -2.927 117.076 119.914 0.149 0.000 3.477 192 V HA 0.231 4.350 4.120 -0.000 0.000 0.297 192 V C 0.176 176.423 176.094 0.254 0.000 1.433 192 V CA -0.662 61.773 62.300 0.226 0.000 1.052 192 V CB -0.690 31.312 31.823 0.299 0.000 0.895 192 V HN -0.125 nan 8.190 nan 0.000 0.438 193 Y N 3.662 123.927 120.300 -0.057 0.000 2.316 193 Y HA 0.469 5.018 4.550 -0.000 0.000 0.331 193 Y C 1.186 176.928 175.900 -0.264 0.000 1.083 193 Y CA 0.213 58.084 58.100 -0.383 0.000 1.206 193 Y CB 0.729 38.970 38.460 -0.365 0.000 1.195 193 Y HN 0.599 nan 8.280 nan 0.000 0.497 194 T N 5.073 119.147 114.554 -0.800 0.000 2.898 194 T HA -0.127 4.223 4.350 -0.000 0.000 0.464 194 T C -1.947 172.600 174.700 -0.255 0.000 0.778 194 T CA 0.063 61.813 62.100 -0.584 0.000 2.398 194 T CB -1.106 67.331 68.868 -0.718 0.000 1.647 194 T HN 0.651 nan 8.240 nan 0.000 0.549 195 P HA -0.008 nan 4.420 nan 0.000 0.223 195 P C 1.685 178.946 177.300 -0.065 0.000 1.144 195 P CA 1.459 64.515 63.100 -0.073 0.000 0.783 195 P CB -0.462 31.217 31.700 -0.034 0.000 0.771 196 G N -0.995 107.752 108.800 -0.088 0.000 2.880 196 G HA2 0.137 4.096 3.960 -0.000 0.000 0.209 196 G HA3 0.137 4.096 3.960 -0.000 0.000 0.209 196 G C 0.571 175.437 174.900 -0.056 0.000 1.157 196 G CA -0.024 45.038 45.100 -0.063 0.000 0.779 196 G HN 0.249 nan 8.290 nan 0.000 0.539 197 I N 0.899 121.426 120.570 -0.072 0.000 2.418 197 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 197 I C -0.236 175.872 176.117 -0.016 0.000 1.008 197 I CA -0.562 60.711 61.300 -0.045 0.000 1.104 197 I CB 2.192 40.155 38.000 -0.061 0.000 1.264 197 I HN -0.200 nan 8.210 nan 0.000 0.438 198 S N 3.644 119.345 115.700 0.002 0.000 2.564 198 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 198 S C 1.075 175.699 174.600 0.041 0.000 1.333 198 S CA 0.829 59.040 58.200 0.018 0.000 1.048 198 S CB 0.971 64.179 63.200 0.014 0.000 0.900 198 S HN 1.096 nan 8.310 nan 0.000 0.505 199 G N 2.814 111.645 108.800 0.052 0.000 2.162 199 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G C -0.208 174.765 174.900 0.120 0.000 0.976 199 G CA 0.361 45.503 45.100 0.070 0.000 0.655 199 G HN 0.798 nan 8.290 nan 0.000 0.533 200 D N 0.121 120.615 120.400 0.156 0.000 2.440 200 D HA 0.798 5.438 4.640 -0.000 0.000 0.258 200 D C 0.487 176.902 176.300 0.192 0.000 1.092 200 D CA 0.112 54.269 54.000 0.262 0.000 1.016 200 D CB 1.504 42.485 40.800 0.302 0.000 1.141 200 D HN 0.971 nan 8.370 nan 0.000 0.552 201 S N -1.066 114.617 115.700 -0.028 0.000 2.757 201 S HA 0.279 4.748 4.470 -0.000 0.000 0.285 201 S C 0.246 174.121 174.600 -1.208 0.000 1.196 201 S CA -0.768 57.165 58.200 -0.444 0.000 0.856 201 S CB 0.650 63.725 63.200 -0.208 0.000 1.212 201 S HN 0.237 nan 8.310 nan 0.000 0.516 202 L N 0.627 121.199 121.223 -1.086 0.000 2.131 202 L HA 0.464 4.804 4.340 -0.000 0.000 0.206 202 L C 0.965 177.383 176.870 -0.754 0.000 1.087 202 L CA 1.592 55.850 54.840 -0.970 0.000 0.767 202 L CB -0.781 40.956 42.059 -0.536 0.000 0.917 202 L HN 0.685 nan 8.230 nan 0.000 0.441 203 R N -2.149 118.057 120.500 -0.489 0.000 2.680 203 R HA 0.417 4.757 4.340 -0.000 0.000 0.269 203 R C -1.171 175.209 176.300 0.134 0.000 1.026 203 R CA -0.428 55.617 56.100 -0.092 0.000 0.889 203 R CB 2.031 32.333 30.300 0.003 0.000 1.241 203 R HN -0.086 nan 8.270 nan 0.000 0.463 204 S N 1.538 117.413 115.700 0.292 0.000 2.502 204 S HA 0.353 4.823 4.470 -0.000 0.000 0.304 204 S C 0.613 175.272 174.600 0.099 0.000 1.097 204 S CA -0.614 57.706 58.200 0.200 0.000 1.045 204 S CB 1.365 64.659 63.200 0.158 0.000 1.019 204 S HN 0.662 nan 8.310 nan 0.000 0.481 205 M N 2.894 122.556 119.600 0.102 0.000 2.357 205 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 205 M C 2.244 178.425 176.300 -0.198 0.000 1.095 205 M CA 1.010 56.350 55.300 0.066 0.000 1.156 205 M CB -0.331 32.441 32.600 0.286 0.000 1.365 205 M HN 0.812 nan 8.290 nan 0.000 0.447 206 S N -0.713 114.736 115.700 -0.417 0.000 2.428 206 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 206 S C 0.659 174.879 174.600 -0.633 0.000 1.014 206 S CA 1.034 58.551 58.200 -1.139 0.000 0.957 206 S CB -0.086 62.411 63.200 -1.172 0.000 0.784 206 S HN 0.405 nan 8.310 nan 0.000 0.499 207 D N 0.855 121.068 120.400 -0.312 0.000 2.714 207 D HA 0.394 5.034 4.640 -0.000 0.000 0.264 207 D C -2.513 173.725 176.300 -0.102 0.000 1.231 207 D CA -2.055 51.827 54.000 -0.198 0.000 0.802 207 D CB 1.228 41.915 40.800 -0.189 0.000 1.319 207 D HN -0.082 nan 8.370 nan 0.000 0.528 208 P HA -0.122 nan 4.420 nan 0.000 0.217 208 P C 1.227 178.552 177.300 0.041 0.000 1.148 208 P CA 1.311 64.435 63.100 0.039 0.000 0.828 208 P CB 0.302 32.041 31.700 0.064 0.000 0.783 209 A N -0.280 122.549 122.820 0.014 0.000 2.070 209 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 209 A C 2.220 179.762 177.584 -0.070 0.000 1.159 209 A CA 1.459 53.502 52.037 0.011 0.000 0.656 209 A CB -1.161 17.859 19.000 0.033 0.000 0.800 209 A HN 0.126 nan 8.150 nan 0.000 0.453 210 K N -1.366 118.924 120.400 -0.183 0.000 2.107 210 K HA -0.220 4.100 4.320 -0.000 0.000 0.211 210 K C 0.387 176.678 176.600 -0.515 0.000 1.049 210 K CA 1.994 58.030 56.287 -0.419 0.000 0.927 210 K CB -0.265 31.841 32.500 -0.658 0.000 0.714 210 K HN 0.596 nan 8.250 nan 0.000 0.452 211 Y N -0.950 119.350 120.300 0.000 0.000 2.681 211 Y HA 0.292 4.842 4.550 -0.000 0.000 0.267 211 Y C 0.976 176.881 175.900 0.008 0.000 1.166 211 Y CA -0.040 58.060 58.100 0.000 0.000 1.209 211 Y CB 1.079 39.529 38.460 -0.017 0.000 1.161 211 Y HN 0.286 nan 8.280 nan 0.000 0.534 212 G N -0.273 108.581 108.800 0.091 0.000 2.157 212 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.248 212 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.248 212 G C -0.320 174.631 174.900 0.084 0.000 0.979 212 G CA -0.076 45.070 45.100 0.076 0.000 0.650 212 G HN 0.273 nan 8.290 nan 0.000 0.529 213 D N 1.540 122.003 120.400 0.104 0.000 2.225 213 D HA 0.457 5.097 4.640 -0.000 0.000 0.249 213 D C -2.043 174.332 176.300 0.124 0.000 1.052 213 D CA -1.167 52.900 54.000 0.112 0.000 0.909 213 D CB 1.680 42.556 40.800 0.127 0.000 1.186 213 D HN 0.146 nan 8.370 nan 0.000 0.431 214 P HA 0.067 nan 4.420 nan 0.000 0.271 214 P C -0.171 177.252 177.300 0.205 0.000 1.216 214 P CA -0.147 63.059 63.100 0.177 0.000 0.776 214 P CB 0.759 32.565 31.700 0.176 0.000 0.881 215 D N -0.474 120.092 120.400 0.277 0.000 2.535 215 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 215 D C 0.056 176.675 176.300 0.532 0.000 1.238 215 D CA 0.052 54.253 54.000 0.335 0.000 0.824 215 D CB -0.248 40.758 40.800 0.343 0.000 1.045 215 D HN 0.423 nan 8.370 nan 0.000 0.500 216 H N -0.826 118.419 119.070 0.290 0.000 3.085 216 H HA 0.049 4.605 4.556 -0.000 0.000 0.356 216 H C -0.775 174.679 175.328 0.210 0.000 1.178 216 H CA -0.569 55.610 56.048 0.218 0.000 1.214 216 H CB 1.206 30.938 29.762 -0.050 0.000 1.881 216 H HN -0.172 nan 8.280 nan 0.000 0.538 217 Y N 3.113 123.293 120.300 -0.200 0.000 2.256 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 217 Y C 2.486 178.443 175.900 0.096 0.000 1.155 217 Y CA 2.579 60.682 58.100 0.005 0.000 1.203 217 Y CB 0.103 38.537 38.460 -0.043 0.000 0.980 217 Y HN 0.585 nan 8.280 nan 0.000 0.530 218 S N -0.803 115.084 115.700 0.311 0.000 2.474 218 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 218 S C 1.408 176.042 174.600 0.057 0.000 0.997 218 S CA 1.029 59.331 58.200 0.171 0.000 0.949 218 S CB -0.367 62.950 63.200 0.195 0.000 0.766 218 S HN 0.515 nan 8.310 nan 0.000 0.517 219 K N 1.522 121.976 120.400 0.091 0.000 2.372 219 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 219 K C 0.444 177.067 176.600 0.038 0.000 1.022 219 K CA -0.366 55.962 56.287 0.067 0.000 1.125 219 K CB 0.218 32.793 32.500 0.124 0.000 0.855 219 K HN 0.568 nan 8.250 nan 0.000 0.524 220 R N 0.745 121.203 120.500 -0.070 0.000 2.698 220 R HA -0.056 4.283 4.340 -0.000 0.000 0.266 220 R C -0.613 175.673 176.300 -0.023 0.000 1.026 220 R CA -0.186 55.857 56.100 -0.095 0.000 1.102 220 R CB 0.051 30.125 30.300 -0.377 0.000 0.978 220 R HN -0.028 nan 8.270 nan 0.000 0.436 221 Y N 2.518 122.777 120.300 -0.069 0.000 2.359 221 Y HA 0.102 4.652 4.550 -0.000 0.000 0.334 221 Y C 0.570 176.420 175.900 -0.082 0.000 1.058 221 Y CA 0.345 58.416 58.100 -0.050 0.000 1.244 221 Y CB 1.291 39.745 38.460 -0.009 0.000 1.187 221 Y HN 0.840 nan 8.280 nan 0.000 0.510 222 T N 1.486 115.619 114.554 -0.702 0.000 3.084 222 T HA 0.397 4.747 4.350 -0.000 0.000 0.270 222 T C 0.782 175.097 174.700 -0.641 0.000 1.008 222 T CA 0.089 61.873 62.100 -0.527 0.000 0.900 222 T CB -0.293 68.389 68.868 -0.310 0.000 1.084 222 T HN 0.745 nan 8.240 nan 0.000 0.538 223 G N 1.497 109.539 108.800 -1.263 0.000 2.508 223 G HA2 0.399 4.359 3.960 -0.000 0.000 0.278 223 G HA3 0.399 4.359 3.960 -0.000 0.000 0.278 223 G C 1.020 175.764 174.900 -0.260 0.000 1.389 223 G CA 0.282 44.955 45.100 -0.712 0.000 1.050 223 G HN 0.352 nan 8.290 nan 0.000 0.522 224 T N -2.981 111.597 114.554 0.038 0.000 3.014 224 T HA 0.182 4.531 4.350 -0.000 0.000 0.250 224 T C 1.000 175.808 174.700 0.180 0.000 1.060 224 T CA 0.119 62.275 62.100 0.094 0.000 1.040 224 T CB -0.074 68.823 68.868 0.047 0.000 0.971 224 T HN 0.471 nan 8.240 nan 0.000 0.497 225 Q N 1.629 121.594 119.800 0.276 0.000 2.479 225 Q HA 0.183 4.523 4.340 -0.000 0.000 0.267 225 Q C 0.030 176.110 176.000 0.133 0.000 1.071 225 Q CA 0.538 56.438 55.803 0.162 0.000 0.935 225 Q CB 0.085 28.873 28.738 0.083 0.000 1.295 225 Q HN 0.377 nan 8.270 nan 0.000 0.476 226 D N 1.252 121.700 120.400 0.079 0.000 2.708 226 D HA -0.246 4.394 4.640 -0.000 0.000 0.236 226 D C -1.123 175.221 176.300 0.074 0.000 1.146 226 D CA 1.139 55.195 54.000 0.093 0.000 0.662 226 D CB -1.722 39.118 40.800 0.067 0.000 1.059 226 D HN 0.883 nan 8.370 nan 0.000 0.428 227 N N -1.025 117.715 118.700 0.066 0.000 2.725 227 N HA -0.165 4.574 4.740 -0.000 0.000 0.251 227 N C 0.845 176.365 175.510 0.016 0.000 1.031 227 N CA 1.391 54.455 53.050 0.023 0.000 0.720 227 N CB -1.187 37.278 38.487 -0.037 0.000 0.930 227 N HN 0.874 nan 8.380 nan 0.000 0.543 228 G N -1.506 107.351 108.800 0.096 0.000 2.176 228 G HA2 0.058 4.018 3.960 -0.000 0.000 0.252 228 G HA3 0.058 4.018 3.960 -0.000 0.000 0.252 228 G C 0.833 175.855 174.900 0.204 0.000 1.024 228 G CA 0.601 45.773 45.100 0.120 0.000 0.755 228 G HN 1.624 nan 8.290 nan 0.000 0.507 229 G N -2.355 106.581 108.800 0.226 0.000 2.171 229 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.238 229 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.238 229 G C 1.673 176.618 174.900 0.074 0.000 1.039 229 G CA 1.393 46.603 45.100 0.184 0.000 0.759 229 G HN 2.145 nan 8.290 nan 0.000 0.501 230 V N -3.186 116.698 119.914 -0.049 0.000 2.490 230 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 230 V C 1.987 177.985 176.094 -0.160 0.000 1.061 230 V CA 2.608 64.790 62.300 -0.197 0.000 1.064 230 V CB -0.693 30.777 31.823 -0.588 0.000 0.670 230 V HN 0.533 nan 8.190 nan 0.000 0.461 231 H N -0.925 118.171 119.070 0.042 0.000 2.539 231 H HA 0.430 4.986 4.556 -0.000 0.000 0.269 231 H C 1.730 177.099 175.328 0.069 0.000 0.980 231 H CA 0.964 57.063 56.048 0.084 0.000 1.152 231 H CB 0.237 30.042 29.762 0.071 0.000 1.407 231 H HN 0.440 nan 8.280 nan 0.000 0.564 232 I N -0.359 120.297 120.570 0.142 0.000 2.900 232 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 232 I C 1.435 177.646 176.117 0.157 0.000 1.102 232 I CA 0.188 61.552 61.300 0.106 0.000 1.457 232 I CB 0.139 38.139 38.000 -0.000 0.000 1.285 232 I HN 0.112 nan 8.210 nan 0.000 0.459 233 N N 1.125 119.939 118.700 0.190 0.000 2.453 233 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 233 N C 1.889 177.610 175.510 0.351 0.000 1.041 233 N CA 1.412 54.628 53.050 0.277 0.000 0.900 233 N CB -0.344 38.298 38.487 0.258 0.000 0.961 233 N HN 0.372 nan 8.380 nan 0.000 0.443 234 S N -0.261 115.588 115.700 0.249 0.000 2.419 234 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 234 S C 2.151 176.832 174.600 0.136 0.000 1.019 234 S CA 1.139 59.452 58.200 0.187 0.000 0.982 234 S CB -0.983 62.313 63.200 0.160 0.000 0.789 234 S HN 0.347 nan 8.310 nan 0.000 0.490 235 G N 1.996 110.887 108.800 0.151 0.000 2.469 235 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.220 235 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.220 235 G C 1.320 176.275 174.900 0.092 0.000 1.136 235 G CA 1.063 46.233 45.100 0.117 0.000 0.759 235 G HN 0.601 nan 8.290 nan 0.000 0.562 236 I N 0.624 121.278 120.570 0.140 0.000 2.179 236 I HA -0.131 4.038 4.170 -0.000 0.000 0.242 236 I C 2.427 178.518 176.117 -0.043 0.000 1.088 236 I CA 0.668 62.043 61.300 0.124 0.000 1.357 236 I CB -0.071 38.123 38.000 0.324 0.000 1.051 236 I HN 0.080 nan 8.210 nan 0.000 0.409 237 I N 0.390 120.884 120.570 -0.127 0.000 2.406 237 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 237 I C 2.123 178.167 176.117 -0.121 0.000 1.122 237 I CA 1.188 62.378 61.300 -0.183 0.000 1.431 237 I CB -1.647 36.230 38.000 -0.205 0.000 1.087 237 I HN 0.263 nan 8.210 nan 0.000 0.424 238 N N 1.567 120.235 118.700 -0.053 0.000 2.104 238 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 238 N C 1.832 177.304 175.510 -0.064 0.000 1.024 238 N CA 1.321 54.351 53.050 -0.032 0.000 0.853 238 N CB -0.314 38.197 38.487 0.040 0.000 1.008 238 N HN 0.268 nan 8.380 nan 0.000 0.424 239 K N 1.092 121.439 120.400 -0.089 0.000 2.057 239 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 239 K C 1.800 178.288 176.600 -0.187 0.000 1.049 239 K CA 1.302 57.499 56.287 -0.150 0.000 0.931 239 K CB -0.583 31.797 32.500 -0.201 0.000 0.714 239 K HN 0.109 nan 8.250 nan 0.000 0.440 240 A N 0.534 123.204 122.820 -0.249 0.000 1.908 240 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 240 A C 2.375 179.761 177.584 -0.330 0.000 1.181 240 A CA 2.126 53.929 52.037 -0.390 0.000 0.627 240 A CB -1.083 17.457 19.000 -0.767 0.000 0.818 240 A HN 0.441 nan 8.150 nan 0.000 0.445 241 A N -1.561 121.084 122.820 -0.293 0.000 1.898 241 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 241 A C 2.124 179.532 177.584 -0.293 0.000 1.181 241 A CA 1.576 53.404 52.037 -0.348 0.000 0.620 241 A CB -0.870 17.818 19.000 -0.519 0.000 0.819 241 A HN 0.743 nan 8.150 nan 0.000 0.442 242 Y N 0.696 120.758 120.300 -0.397 0.000 2.114 242 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 242 Y C 1.935 177.503 175.900 -0.554 0.000 1.165 242 Y CA 2.087 59.775 58.100 -0.687 0.000 1.148 242 Y CB -0.322 37.767 38.460 -0.618 0.000 0.972 242 Y HN 0.229 nan 8.280 nan 0.000 0.504 243 L N -0.481 120.515 121.223 -0.379 0.000 2.046 243 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 243 L C 2.450 179.116 176.870 -0.341 0.000 1.077 243 L CA 1.523 56.153 54.840 -0.350 0.000 0.747 243 L CB -0.575 41.374 42.059 -0.183 0.000 0.896 243 L HN 0.267 nan 8.230 nan 0.000 0.432 244 I N -0.988 119.423 120.570 -0.265 0.000 2.208 244 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 244 I C 2.826 178.816 176.117 -0.212 0.000 1.097 244 I CA 1.467 62.668 61.300 -0.165 0.000 1.363 244 I CB -0.294 37.684 38.000 -0.037 0.000 1.051 244 I HN 0.215 nan 8.210 nan 0.000 0.413 245 S N -0.161 115.351 115.700 -0.313 0.000 2.357 245 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 245 S C 1.958 176.327 174.600 -0.385 0.000 1.031 245 S CA 1.140 59.167 58.200 -0.289 0.000 0.982 245 S CB 0.056 63.128 63.200 -0.213 0.000 0.853 245 S HN 0.366 nan 8.310 nan 0.000 0.458 246 Q N 0.102 119.499 119.800 -0.672 0.000 2.392 246 Q HA 0.328 4.668 4.340 -0.000 0.000 0.219 246 Q C 1.221 176.951 176.000 -0.449 0.000 0.895 246 Q CA 0.646 56.056 55.803 -0.656 0.000 0.929 246 Q CB 0.135 28.179 28.738 -1.157 0.000 1.077 246 Q HN 0.610 nan 8.270 nan 0.000 0.532 247 G N -0.002 108.552 108.800 -0.409 0.000 2.795 247 G HA2 0.169 4.129 3.960 -0.000 0.000 0.664 247 G HA3 0.169 4.129 3.960 -0.000 0.000 0.664 247 G C 0.021 174.806 174.900 -0.192 0.000 1.381 247 G CA -0.056 44.901 45.100 -0.239 0.000 0.853 247 G HN 0.739 nan 8.290 nan 0.000 0.545 248 G N -2.253 106.492 108.800 -0.091 0.000 2.359 248 G HA2 0.627 4.587 3.960 -0.000 0.000 0.314 248 G HA3 0.627 4.587 3.960 -0.000 0.000 0.314 248 G C -0.692 174.214 174.900 0.010 0.000 1.364 248 G CA 0.500 45.583 45.100 -0.028 0.000 0.978 248 G HN 1.808 nan 8.290 nan 0.000 0.615 249 T N 0.307 114.881 114.554 0.033 0.000 2.770 249 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 249 T C -0.818 173.942 174.700 0.099 0.000 0.988 249 T CA -0.206 61.927 62.100 0.055 0.000 0.957 249 T CB 1.309 70.190 68.868 0.022 0.000 0.930 249 T HN 0.852 nan 8.240 nan 0.000 0.443 250 H N 1.812 120.890 119.070 0.013 0.000 2.744 250 H HA 0.331 4.887 4.556 -0.000 0.000 0.339 250 H C -0.775 174.628 175.328 0.126 0.000 1.004 250 H CA -0.989 55.064 56.048 0.007 0.000 1.257 250 H CB 0.200 30.000 29.762 0.063 0.000 1.552 250 H HN 0.678 nan 8.280 nan 0.000 0.522 251 Y N 3.419 123.522 120.300 -0.329 0.000 3.152 251 Y HA -0.272 4.278 4.550 -0.000 0.000 0.212 251 Y C 1.684 177.528 175.900 -0.094 0.000 1.198 251 Y CA 1.749 59.707 58.100 -0.236 0.000 1.220 251 Y CB -1.506 36.765 38.460 -0.316 0.000 1.326 251 Y HN 1.121 nan 8.280 nan 0.000 0.562 252 G N -2.377 106.446 108.800 0.038 0.000 2.199 252 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 252 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 252 G C -0.103 174.832 174.900 0.057 0.000 0.982 252 G CA -0.074 45.052 45.100 0.042 0.000 0.632 252 G HN 0.619 nan 8.290 nan 0.000 0.529 253 V N 1.766 121.732 119.914 0.088 0.000 2.370 253 V HA 0.636 4.756 4.120 -0.000 0.000 0.279 253 V C 0.533 176.674 176.094 0.078 0.000 1.029 253 V CA -0.230 62.123 62.300 0.089 0.000 0.870 253 V CB 1.643 33.539 31.823 0.121 0.000 0.984 253 V HN 0.301 nan 8.190 nan 0.000 0.451 254 S N 3.850 119.579 115.700 0.048 0.000 2.525 254 S HA 0.645 5.115 4.470 -0.000 0.000 0.278 254 S C -0.279 174.332 174.600 0.018 0.000 1.234 254 S CA -0.471 57.746 58.200 0.028 0.000 1.058 254 S CB 1.498 64.707 63.200 0.013 0.000 0.983 254 S HN 0.497 nan 8.310 nan 0.000 0.495 255 V N 3.530 123.443 119.914 -0.002 0.000 2.588 255 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 255 V C -0.324 175.738 176.094 -0.053 0.000 1.042 255 V CA -0.867 61.418 62.300 -0.026 0.000 0.877 255 V CB 1.855 33.651 31.823 -0.045 0.000 0.996 255 V HN 0.641 nan 8.190 nan 0.000 0.425 256 V N 3.824 123.707 119.914 -0.051 0.000 2.432 256 V HA 0.475 4.595 4.120 -0.000 0.000 0.271 256 V C 1.105 177.142 176.094 -0.095 0.000 1.046 256 V CA -0.012 62.248 62.300 -0.066 0.000 0.945 256 V CB 1.159 32.953 31.823 -0.049 0.000 0.992 256 V HN 1.012 nan 8.190 nan 0.000 0.471 257 G N 4.058 112.782 108.800 -0.126 0.000 2.432 257 G HA2 0.444 4.404 3.960 -0.000 0.000 0.257 257 G HA3 0.444 4.404 3.960 -0.000 0.000 0.257 257 G C 0.604 175.425 174.900 -0.131 0.000 1.238 257 G CA -0.365 44.638 45.100 -0.163 0.000 0.838 257 G HN 0.972 nan 8.290 nan 0.000 0.547 258 I N -0.228 120.263 120.570 -0.132 0.000 4.082 258 I HA 0.545 4.714 4.170 -0.000 0.000 0.337 258 I C 0.806 176.858 176.117 -0.109 0.000 1.352 258 I CA 0.070 61.296 61.300 -0.123 0.000 1.097 258 I CB -0.040 37.876 38.000 -0.140 0.000 1.048 258 I HN 0.911 nan 8.210 nan 0.000 0.393 259 G N 1.962 110.696 108.800 -0.110 0.000 2.662 259 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G C 0.094 174.960 174.900 -0.057 0.000 1.271 259 G CA -0.228 44.819 45.100 -0.088 0.000 0.816 259 G HN 0.301 nan 8.290 nan 0.000 0.608 260 R N -0.044 120.421 120.500 -0.059 0.000 2.081 260 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 260 R C 2.073 178.386 176.300 0.022 0.000 1.131 260 R CA 1.944 58.017 56.100 -0.045 0.000 0.960 260 R CB -0.240 29.953 30.300 -0.179 0.000 0.856 260 R HN 0.618 nan 8.270 nan 0.000 0.436 261 D N 0.581 121.001 120.400 0.034 0.000 2.097 261 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 261 D C 1.713 178.095 176.300 0.137 0.000 0.989 261 D CA 1.348 55.398 54.000 0.084 0.000 0.827 261 D CB -0.068 40.768 40.800 0.060 0.000 0.966 261 D HN 0.201 nan 8.370 nan 0.000 0.456 262 K N 0.041 120.503 120.400 0.104 0.000 2.097 262 K HA -0.083 4.236 4.320 -0.000 0.000 0.205 262 K C 2.103 178.833 176.600 0.216 0.000 1.050 262 K CA 0.277 56.660 56.287 0.160 0.000 0.938 262 K CB -0.199 32.284 32.500 -0.029 0.000 0.718 262 K HN 0.042 nan 8.250 nan 0.000 0.442 263 L N 1.153 122.461 121.223 0.143 0.000 2.012 263 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 263 L C 2.146 179.164 176.870 0.246 0.000 1.073 263 L CA 2.223 57.162 54.840 0.164 0.000 0.748 263 L CB -1.052 41.020 42.059 0.021 0.000 0.891 263 L HN 0.187 nan 8.230 nan 0.000 0.431 264 G N -0.833 108.104 108.800 0.229 0.000 2.446 264 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 264 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 264 G C 1.686 176.950 174.900 0.606 0.000 1.168 264 G CA 1.033 46.385 45.100 0.420 0.000 0.771 264 G HN 0.444 nan 8.290 nan 0.000 0.551 265 K N -0.121 120.566 120.400 0.477 0.000 2.026 265 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 265 K C 2.460 179.303 176.600 0.405 0.000 1.048 265 K CA 1.132 57.679 56.287 0.434 0.000 0.929 265 K CB -0.255 32.447 32.500 0.336 0.000 0.713 265 K HN 0.339 nan 8.250 nan 0.000 0.439 266 I N -0.226 120.587 120.570 0.404 0.000 2.179 266 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 266 I C 1.925 178.221 176.117 0.298 0.000 1.088 266 I CA 1.289 62.785 61.300 0.327 0.000 1.357 266 I CB -0.188 38.016 38.000 0.341 0.000 1.051 266 I HN 0.043 nan 8.210 nan 0.000 0.409 267 F N -0.430 119.678 119.950 0.263 0.000 2.259 267 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 267 F C 2.408 178.447 175.800 0.398 0.000 1.088 267 F CA 1.187 59.355 58.000 0.280 0.000 1.358 267 F CB -0.688 38.411 39.000 0.165 0.000 1.040 267 F HN 0.008 nan 8.300 nan 0.000 0.505 268 Y N 0.837 121.449 120.300 0.520 0.000 2.181 268 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 268 Y C 2.731 178.681 175.900 0.082 0.000 1.146 268 Y CA 1.856 60.048 58.100 0.154 0.000 1.164 268 Y CB -0.388 37.918 38.460 -0.256 0.000 0.982 268 Y HN -0.077 nan 8.280 nan 0.000 0.515 269 R N 0.069 120.667 120.500 0.163 0.000 2.073 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 269 R C 2.414 178.747 176.300 0.055 0.000 1.134 269 R CA 1.336 57.481 56.100 0.074 0.000 0.952 269 R CB -0.606 29.793 30.300 0.164 0.000 0.850 269 R HN 0.410 nan 8.270 nan 0.000 0.433 270 A N 1.302 124.178 122.820 0.094 0.000 1.873 270 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 270 A C 2.061 179.656 177.584 0.018 0.000 1.193 270 A CA 1.574 53.658 52.037 0.079 0.000 0.629 270 A CB -0.827 18.092 19.000 -0.135 0.000 0.826 270 A HN 0.403 nan 8.150 nan 0.000 0.447 271 L N 0.348 121.556 121.223 -0.024 0.000 2.013 271 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 271 L C 2.598 179.364 176.870 -0.174 0.000 1.073 271 L CA 3.101 57.900 54.840 -0.068 0.000 0.753 271 L CB -0.794 41.228 42.059 -0.061 0.000 0.890 271 L HN 0.596 nan 8.230 nan 0.000 0.432 272 T N -5.284 109.081 114.554 -0.314 0.000 3.037 272 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 272 T C 1.538 176.081 174.700 -0.262 0.000 1.079 272 T CA 0.226 62.121 62.100 -0.341 0.000 1.067 272 T CB 0.125 68.655 68.868 -0.564 0.000 0.948 272 T HN 0.357 nan 8.240 nan 0.000 0.496 273 Q N -0.983 118.646 119.800 -0.285 0.000 2.369 273 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 273 Q C 0.617 176.242 176.000 -0.624 0.000 0.858 273 Q CA 0.543 56.050 55.803 -0.493 0.000 0.961 273 Q CB 0.498 28.806 28.738 -0.717 0.000 1.119 273 Q HN 0.631 nan 8.270 nan 0.000 0.538 274 Y N -0.354 119.897 120.300 -0.083 0.000 2.585 274 Y HA 0.284 4.834 4.550 -0.000 0.000 0.272 274 Y C 0.857 176.719 175.900 -0.064 0.000 1.119 274 Y CA -0.307 57.748 58.100 -0.073 0.000 1.255 274 Y CB 0.801 39.208 38.460 -0.087 0.000 1.284 274 Y HN -0.137 nan 8.280 nan 0.000 0.499 275 L N 1.433 122.702 121.223 0.076 0.000 2.417 275 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 275 L C 0.600 177.484 176.870 0.022 0.000 1.158 275 L CA -0.123 54.743 54.840 0.043 0.000 0.819 275 L CB 0.868 42.949 42.059 0.037 0.000 1.112 275 L HN 0.161 nan 8.230 nan 0.000 0.458 276 T N -1.759 112.813 114.554 0.029 0.000 2.888 276 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 276 T C -2.275 172.446 174.700 0.034 0.000 1.063 276 T CA -1.880 60.233 62.100 0.021 0.000 1.010 276 T CB 1.902 70.781 68.868 0.018 0.000 1.214 276 T HN 0.217 nan 8.240 nan 0.000 0.533 277 P HA -0.033 nan 4.420 nan 0.000 0.219 277 P C 1.235 178.565 177.300 0.050 0.000 1.146 277 P CA 1.369 64.493 63.100 0.041 0.000 0.808 277 P CB -0.100 31.617 31.700 0.028 0.000 0.779 278 T N -6.077 108.502 114.554 0.041 0.000 3.134 278 T HA 0.226 4.575 4.350 -0.000 0.000 0.260 278 T C 0.599 175.328 174.700 0.049 0.000 1.027 278 T CA -0.355 61.769 62.100 0.041 0.000 0.913 278 T CB -0.705 68.179 68.868 0.027 0.000 1.046 278 T HN -0.197 nan 8.240 nan 0.000 0.553 279 S N 4.105 119.841 115.700 0.060 0.000 2.575 279 S HA 0.196 4.666 4.470 -0.000 0.000 0.295 279 S C 0.683 175.347 174.600 0.106 0.000 1.267 279 S CA -0.444 57.797 58.200 0.069 0.000 1.074 279 S CB -0.051 63.191 63.200 0.070 0.000 0.829 279 S HN 0.873 nan 8.310 nan 0.000 0.497 280 N N 1.743 120.503 118.700 0.100 0.000 2.538 280 N HA 0.341 5.081 4.740 -0.000 0.000 0.292 280 N C 0.491 176.173 175.510 0.287 0.000 1.262 280 N CA -0.770 52.372 53.050 0.153 0.000 0.976 280 N CB -0.192 38.334 38.487 0.066 0.000 1.161 280 N HN 0.274 nan 8.380 nan 0.000 0.598 281 F N -0.559 119.419 119.950 0.047 0.000 2.134 281 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 281 F C 2.751 178.500 175.800 -0.084 0.000 1.097 281 F CA 1.179 59.203 58.000 0.040 0.000 1.264 281 F CB -1.222 37.836 39.000 0.096 0.000 1.001 281 F HN 0.619 nan 8.300 nan 0.000 0.479 282 S N -0.423 115.320 115.700 0.071 0.000 2.368 282 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 282 S C 1.931 176.461 174.600 -0.117 0.000 1.030 282 S CA 1.463 59.617 58.200 -0.076 0.000 0.999 282 S CB -0.257 62.893 63.200 -0.084 0.000 0.844 282 S HN 0.512 nan 8.310 nan 0.000 0.459 283 Q N -0.018 119.748 119.800 -0.056 0.000 2.167 283 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 283 Q C 2.155 178.079 176.000 -0.127 0.000 0.970 283 Q CA 1.249 57.006 55.803 -0.076 0.000 0.855 283 Q CB -0.291 28.434 28.738 -0.020 0.000 0.911 283 Q HN 0.515 nan 8.270 nan 0.000 0.438 284 L N 1.111 122.268 121.223 -0.111 0.000 2.017 284 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 284 L C 2.361 178.938 176.870 -0.488 0.000 1.073 284 L CA 1.825 56.548 54.840 -0.195 0.000 0.745 284 L CB -0.444 41.574 42.059 -0.069 0.000 0.894 284 L HN 0.066 nan 8.230 nan 0.000 0.432 285 R N -0.370 119.692 120.500 -0.731 0.000 2.083 285 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 285 R C 2.120 178.046 176.300 -0.623 0.000 1.137 285 R CA 1.702 57.095 56.100 -1.178 0.000 0.951 285 R CB -0.518 29.213 30.300 -0.948 0.000 0.851 285 R HN 0.517 nan 8.270 nan 0.000 0.434 286 A N 0.637 123.219 122.820 -0.397 0.000 1.933 286 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 286 A C 2.369 179.745 177.584 -0.346 0.000 1.175 286 A CA 1.677 53.534 52.037 -0.300 0.000 0.628 286 A CB -0.714 18.159 19.000 -0.211 0.000 0.814 286 A HN 0.581 nan 8.150 nan 0.000 0.444 287 A N -0.166 122.452 122.820 -0.337 0.000 1.898 287 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 287 A C 2.505 179.853 177.584 -0.392 0.000 1.181 287 A CA 2.023 53.839 52.037 -0.369 0.000 0.620 287 A CB -0.991 17.911 19.000 -0.164 0.000 0.819 287 A HN 1.025 nan 8.150 nan 0.000 0.442 288 A N -0.592 121.998 122.820 -0.384 0.000 1.898 288 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 288 A C 2.232 179.693 177.584 -0.204 0.000 1.181 288 A CA 1.705 53.545 52.037 -0.330 0.000 0.620 288 A CB -0.943 17.834 19.000 -0.372 0.000 0.819 288 A HN 0.362 nan 8.150 nan 0.000 0.442 289 V N -0.116 119.658 119.914 -0.233 0.000 2.287 289 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 289 V C 2.784 178.772 176.094 -0.177 0.000 1.053 289 V CA 2.458 64.664 62.300 -0.157 0.000 1.027 289 V CB -0.720 31.005 31.823 -0.164 0.000 0.646 289 V HN 0.696 nan 8.190 nan 0.000 0.447 290 Q N 0.180 119.792 119.800 -0.314 0.000 2.124 290 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 290 Q C 2.334 178.146 176.000 -0.314 0.000 0.977 290 Q CA 2.187 57.749 55.803 -0.402 0.000 0.850 290 Q CB -0.478 27.826 28.738 -0.723 0.000 0.901 290 Q HN 0.630 nan 8.270 nan 0.000 0.429 291 S N 0.024 115.555 115.700 -0.281 0.000 2.356 291 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 291 S C 1.909 176.518 174.600 0.015 0.000 1.032 291 S CA 1.124 59.309 58.200 -0.024 0.000 1.005 291 S CB -0.632 62.585 63.200 0.028 0.000 0.867 291 S HN 0.607 nan 8.310 nan 0.000 0.449 292 A N 1.072 123.913 122.820 0.035 0.000 1.972 292 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 292 A C 2.291 179.946 177.584 0.117 0.000 1.169 292 A CA 1.910 54.044 52.037 0.162 0.000 0.635 292 A CB -1.154 17.951 19.000 0.174 0.000 0.810 292 A HN 0.479 nan 8.150 nan 0.000 0.446 293 T N 0.282 114.852 114.554 0.027 0.000 2.777 293 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 293 T C 1.472 176.166 174.700 -0.009 0.000 1.040 293 T CA 1.501 63.608 62.100 0.011 0.000 1.141 293 T CB -0.388 68.464 68.868 -0.027 0.000 0.868 293 T HN 0.471 nan 8.240 nan 0.000 0.444 294 D N 1.181 121.569 120.400 -0.021 0.000 2.097 294 D HA -0.016 4.624 4.640 -0.000 0.000 0.195 294 D C 2.069 178.308 176.300 -0.103 0.000 0.989 294 D CA 0.881 54.868 54.000 -0.022 0.000 0.827 294 D CB -0.367 40.456 40.800 0.038 0.000 0.966 294 D HN 0.308 nan 8.370 nan 0.000 0.456 295 L N -1.230 119.864 121.223 -0.216 0.000 2.131 295 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 295 L C 1.412 177.833 176.870 -0.747 0.000 1.087 295 L CA 0.912 55.416 54.840 -0.561 0.000 0.767 295 L CB -0.042 41.496 42.059 -0.868 0.000 0.917 295 L HN 0.072 nan 8.230 nan 0.000 0.441 296 Y N -1.193 119.128 120.300 0.034 0.000 2.448 296 Y HA 0.515 5.065 4.550 -0.000 0.000 0.257 296 Y C 0.961 176.872 175.900 0.017 0.000 1.089 296 Y CA -0.141 57.974 58.100 0.026 0.000 1.245 296 Y CB 0.532 39.008 38.460 0.027 0.000 1.282 296 Y HN 0.023 nan 8.280 nan 0.000 0.529 297 G N 0.301 109.163 108.800 0.103 0.000 2.650 297 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 297 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 297 G C 0.563 175.502 174.900 0.064 0.000 1.205 297 G CA -0.265 44.875 45.100 0.067 0.000 0.781 297 G HN 0.296 nan 8.290 nan 0.000 0.648 298 S N -1.018 114.703 115.700 0.034 0.000 2.453 298 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 298 S C 2.152 176.766 174.600 0.024 0.000 1.005 298 S CA 2.183 60.396 58.200 0.022 0.000 0.949 298 S CB -0.171 63.032 63.200 0.006 0.000 0.774 298 S HN 2.111 nan 8.310 nan 0.000 0.510 299 T N 0.351 114.922 114.554 0.029 0.000 3.086 299 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 299 T C 0.805 175.522 174.700 0.029 0.000 1.074 299 T CA 0.086 62.200 62.100 0.023 0.000 0.988 299 T CB -0.466 68.413 68.868 0.019 0.000 0.988 299 T HN 0.486 nan 8.240 nan 0.000 0.530 300 S N 0.909 116.637 115.700 0.047 0.000 2.576 300 S HA 0.124 4.594 4.470 -0.000 0.000 0.272 300 S C 1.309 175.921 174.600 0.019 0.000 1.352 300 S CA -0.413 57.816 58.200 0.048 0.000 1.021 300 S CB 1.155 64.419 63.200 0.107 0.000 0.887 300 S HN 0.240 nan 8.310 nan 0.000 0.542 301 Q N 0.984 120.779 119.800 -0.008 0.000 2.135 301 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 301 Q C 1.690 177.668 176.000 -0.037 0.000 0.981 301 Q CA 2.266 58.052 55.803 -0.029 0.000 0.856 301 Q CB -0.623 28.084 28.738 -0.052 0.000 0.902 301 Q HN 0.893 nan 8.270 nan 0.000 0.425 302 E N -0.897 119.264 120.200 -0.065 0.000 2.058 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 302 E C 1.993 178.614 176.600 0.035 0.000 0.997 302 E CA 1.497 57.854 56.400 -0.072 0.000 0.801 302 E CB -0.372 29.208 29.700 -0.200 0.000 0.746 302 E HN 0.189 nan 8.360 nan 0.000 0.450 303 V N 0.778 120.731 119.914 0.066 0.000 2.343 303 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 303 V C 2.175 178.294 176.094 0.042 0.000 1.051 303 V CA 1.846 64.182 62.300 0.060 0.000 1.036 303 V CB -0.787 31.066 31.823 0.051 0.000 0.654 303 V HN 0.378 nan 8.190 nan 0.000 0.451 304 A N -0.662 122.175 122.820 0.027 0.000 1.902 304 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 304 A C 2.482 180.083 177.584 0.029 0.000 1.181 304 A CA 2.260 54.311 52.037 0.023 0.000 0.623 304 A CB -0.678 18.329 19.000 0.011 0.000 0.818 304 A HN 0.511 nan 8.150 nan 0.000 0.443 305 S N -0.451 115.260 115.700 0.018 0.000 2.368 305 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 305 S C 1.906 176.538 174.600 0.054 0.000 1.030 305 S CA 1.362 59.570 58.200 0.013 0.000 0.999 305 S CB -0.472 62.716 63.200 -0.020 0.000 0.844 305 S HN 0.353 nan 8.310 nan 0.000 0.459 306 V N 2.380 122.353 119.914 0.098 0.000 2.287 306 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 306 V C 2.295 178.546 176.094 0.261 0.000 1.053 306 V CA 1.705 64.126 62.300 0.203 0.000 1.027 306 V CB -0.608 31.330 31.823 0.192 0.000 0.646 306 V HN 0.469 nan 8.190 nan 0.000 0.447 307 K N -0.549 119.939 120.400 0.148 0.000 2.063 307 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 307 K C 2.297 178.976 176.600 0.131 0.000 1.048 307 K CA 1.389 57.752 56.287 0.126 0.000 0.928 307 K CB -0.292 32.242 32.500 0.057 0.000 0.713 307 K HN 0.426 nan 8.250 nan 0.000 0.442 308 Q N 0.341 120.194 119.800 0.089 0.000 2.050 308 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 308 Q C 2.294 178.334 176.000 0.065 0.000 0.980 308 Q CA 1.583 57.426 55.803 0.068 0.000 0.840 308 Q CB -0.365 28.395 28.738 0.038 0.000 0.898 308 Q HN 0.345 nan 8.270 nan 0.000 0.424 309 A N 0.257 123.096 122.820 0.033 0.000 1.883 309 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 309 A C 1.943 179.455 177.584 -0.120 0.000 1.186 309 A CA 1.401 53.393 52.037 -0.074 0.000 0.624 309 A CB -0.920 17.982 19.000 -0.163 0.000 0.822 309 A HN 0.292 nan 8.150 nan 0.000 0.444 310 F N 0.506 120.471 119.950 0.026 0.000 2.234 310 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 310 F C 2.102 177.905 175.800 0.006 0.000 1.087 310 F CA 1.499 59.502 58.000 0.005 0.000 1.340 310 F CB -0.296 38.690 39.000 -0.022 0.000 1.031 310 F HN 0.198 nan 8.300 nan 0.000 0.500 311 D N 0.215 120.716 120.400 0.168 0.000 2.117 311 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 311 D C 2.380 178.760 176.300 0.134 0.000 0.987 311 D CA 1.478 55.548 54.000 0.118 0.000 0.829 311 D CB -0.661 40.198 40.800 0.099 0.000 0.961 311 D HN 0.229 nan 8.370 nan 0.000 0.460 312 A N 0.618 123.531 122.820 0.154 0.000 1.940 312 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 312 A C 2.201 180.012 177.584 0.379 0.000 1.176 312 A CA 1.858 54.055 52.037 0.266 0.000 0.631 312 A CB -0.521 18.641 19.000 0.270 0.000 0.814 312 A HN 0.262 nan 8.150 nan 0.000 0.446 313 V N -4.017 116.009 119.914 0.185 0.000 3.596 313 V HA 0.551 4.671 4.120 -0.000 0.000 0.289 313 V C 1.192 177.068 176.094 -0.363 0.000 1.336 313 V CA 0.572 62.919 62.300 0.078 0.000 1.137 313 V CB -0.851 31.003 31.823 0.052 0.000 0.966 313 V HN 1.511 nan 8.190 nan 0.000 0.428 314 G N -0.005 108.612 108.800 -0.306 0.000 2.136 314 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G C -0.040 174.766 174.900 -0.156 0.000 0.989 314 G CA 0.061 44.960 45.100 -0.335 0.000 0.682 314 G HN 0.881 nan 8.290 nan 0.000 0.522 315 V N 0.563 120.440 119.914 -0.061 0.000 2.347 315 V HA 0.630 4.750 4.120 -0.000 0.000 0.280 315 V C 0.418 176.489 176.094 -0.038 0.000 1.021 315 V CA -0.582 61.664 62.300 -0.089 0.000 0.847 315 V CB 1.551 33.452 31.823 0.131 0.000 0.990 315 V HN 0.255 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.329 120.400 -0.118 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 316 K CB 0.000 32.462 32.500 -0.062 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543