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 3c1n_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVMKFGGTS VGSGERIRHV AKIVTKRKKE DDDVVVVVSA MSEVTNALVE DATA SEQUENCE ISQQALDVRD IAKVGDFIKF IREKHYKAIE EAIXSEEIKE EVKKIIDSRI DATA SEQUENCE EELEKVLIGV AYLGELTPKS RDYILSFGER LSSPILSGAI RDLGEKSIAL DATA SEQUENCE EGGEAGIITD NNFGSARVKR LEVKERLLPL LKEGIIPVVT GFIGTTEEGY DATA SEQUENCE ITTLGRGGSD YSAALIGYGL DADIIEIWTD VSGVYTTDPR LVPTARRIPK DATA SEQUENCE LSYIEAMELA YFGAKVLHPR TIEPAMEKGI PILVKNTFEP ESEGTLITND DATA SEQUENCE MXXXDSIVKA ISTIKNVALI NIFGAGMVGV SGTAARIFKA LGEEEVNVIL DATA SEQUENCE ISQGSSETNI SLVVSEEDVD KALKALKREF GDXXXXXXLN NNLIRDVSVD DATA SEQUENCE KDVCVISVVG AGMRGAKGIA GKIFTAVSES GANIKMIAQG SSEVNISFVI DATA SEQUENCE DEKDLLNCVR KLHEKFIE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3 T N 1.761 116.337 114.554 0.036 0.000 2.809 3 T HA 0.656 5.005 4.350 -0.003 0.000 0.284 3 T C -0.406 174.328 174.700 0.056 0.000 0.992 3 T CA -0.633 61.498 62.100 0.050 0.000 0.957 3 T CB 1.385 70.293 68.868 0.066 0.000 0.942 3 T HN 1.063 nan 8.240 nan 0.000 0.439 4 V N 5.730 125.677 119.914 0.055 0.000 2.427 4 V HA 0.697 4.816 4.120 -0.003 0.000 0.286 4 V C -0.813 175.319 176.094 0.063 0.000 1.034 4 V CA -0.731 61.603 62.300 0.057 0.000 0.893 4 V CB 1.069 32.920 31.823 0.046 0.000 0.982 4 V HN 0.914 nan 8.190 nan 0.000 0.452 5 M N 7.686 127.324 119.600 0.065 0.000 2.093 5 M HA 0.492 4.971 4.480 -0.003 0.000 0.297 5 M C -0.676 175.556 176.300 -0.113 0.000 0.938 5 M CA -0.480 54.830 55.300 0.015 0.000 0.920 5 M CB 1.706 34.345 32.600 0.065 0.000 1.517 5 M HN 0.547 nan 8.290 nan 0.000 0.427 6 K N 3.497 123.790 120.400 -0.178 0.000 2.130 6 K HA 0.665 4.983 4.320 -0.003 0.000 0.268 6 K C -1.848 174.508 176.600 -0.406 0.000 0.983 6 K CA -0.064 56.140 56.287 -0.138 0.000 0.893 6 K CB 1.100 33.597 32.500 -0.004 0.000 1.066 6 K HN 0.528 nan 8.250 nan 0.000 0.450 7 F N 0.309 120.339 119.950 0.135 0.000 2.565 7 F HA 0.428 4.953 4.527 -0.003 0.000 0.313 7 F C 0.800 176.661 175.800 0.101 0.000 1.091 7 F CA -0.736 57.337 58.000 0.122 0.000 0.915 7 F CB 2.167 41.188 39.000 0.036 0.000 1.208 7 F HN 0.619 nan 8.300 nan 0.000 0.453 8 G N 0.272 109.237 108.800 0.276 0.000 2.642 8 G HA2 0.446 4.405 3.960 -0.003 0.000 0.291 8 G HA3 0.446 4.405 3.960 -0.003 0.000 0.291 8 G C 0.927 175.929 174.900 0.169 0.000 1.345 8 G CA -0.310 44.902 45.100 0.186 0.000 1.043 8 G HN 0.875 nan 8.290 nan 0.000 0.528 9 G N -0.941 107.932 108.800 0.121 0.000 2.440 9 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.218 9 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.218 9 G C 1.658 176.631 174.900 0.122 0.000 1.154 9 G CA 1.957 47.117 45.100 0.100 0.000 0.767 9 G HN 0.579 nan 8.290 nan 0.000 0.552 10 T N 1.103 115.753 114.554 0.161 0.000 2.737 10 T HA -0.090 4.259 4.350 -0.003 0.000 0.265 10 T C 2.790 177.677 174.700 0.312 0.000 1.038 10 T CA 1.468 63.700 62.100 0.221 0.000 1.144 10 T CB -0.333 68.682 68.868 0.246 0.000 0.866 10 T HN 0.249 nan 8.240 nan 0.000 0.434 11 S N 1.060 116.930 115.700 0.282 0.000 2.419 11 S HA -0.068 4.400 4.470 -0.003 0.000 0.235 11 S C 1.712 176.335 174.600 0.038 0.000 1.019 11 S CA 1.190 59.467 58.200 0.129 0.000 0.982 11 S CB -0.293 63.025 63.200 0.198 0.000 0.789 11 S HN 0.565 nan 8.310 nan 0.000 0.490 12 V N -0.917 119.039 119.914 0.071 0.000 2.933 12 V HA 0.592 4.711 4.120 -0.003 0.000 0.374 12 V C 1.339 177.451 176.094 0.030 0.000 1.321 12 V CA 0.085 62.394 62.300 0.015 0.000 1.290 12 V CB -0.133 31.694 31.823 0.007 0.000 1.346 12 V HN 0.237 nan 8.190 nan 0.000 0.560 13 G N 1.448 110.289 108.800 0.068 0.000 2.443 13 G HA2 0.133 4.091 3.960 -0.003 0.000 0.219 13 G HA3 0.133 4.091 3.960 -0.003 0.000 0.219 13 G C 0.651 175.552 174.900 0.002 0.000 1.131 13 G CA 1.059 46.191 45.100 0.053 0.000 0.775 13 G HN 1.011 nan 8.290 nan 0.000 0.547 14 S N -3.002 112.698 115.700 0.000 0.000 2.625 14 S HA 0.572 5.040 4.470 -0.003 0.000 0.271 14 S C 1.204 175.786 174.600 -0.030 0.000 1.161 14 S CA 0.307 58.490 58.200 -0.028 0.000 0.820 14 S CB 1.173 64.367 63.200 -0.010 0.000 1.137 14 S HN 0.412 nan 8.310 nan 0.000 0.470 15 G N 0.858 109.636 108.800 -0.037 0.000 2.476 15 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 15 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 15 G C 0.898 175.782 174.900 -0.026 0.000 1.164 15 G CA 1.536 46.617 45.100 -0.032 0.000 0.768 15 G HN 0.836 nan 8.290 nan 0.000 0.560 16 E N 0.312 120.504 120.200 -0.014 0.000 2.033 16 E HA -0.141 4.207 4.350 -0.003 0.000 0.199 16 E C 2.663 179.263 176.600 0.000 0.000 1.011 16 E CA 1.328 57.726 56.400 -0.003 0.000 0.815 16 E CB -0.242 29.461 29.700 0.005 0.000 0.755 16 E HN 0.393 nan 8.360 nan 0.000 0.451 17 R N 0.020 120.520 120.500 -0.001 0.000 2.120 17 R HA -0.055 4.284 4.340 -0.003 0.000 0.234 17 R C 2.384 178.646 176.300 -0.063 0.000 1.123 17 R CA 1.092 57.181 56.100 -0.019 0.000 0.975 17 R CB -0.358 29.954 30.300 0.020 0.000 0.866 17 R HN 0.216 nan 8.270 nan 0.000 0.446 18 I N 0.172 120.700 120.570 -0.070 0.000 2.202 18 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 18 I C 2.695 178.730 176.117 -0.136 0.000 1.091 18 I CA 1.209 62.439 61.300 -0.117 0.000 1.368 18 I CB -0.242 37.710 38.000 -0.080 0.000 1.058 18 I HN 0.097 nan 8.210 nan 0.000 0.410 19 R N -0.025 120.425 120.500 -0.083 0.000 2.117 19 R HA -0.261 4.078 4.340 -0.003 0.000 0.243 19 R C 2.599 178.840 176.300 -0.098 0.000 1.143 19 R CA 1.702 57.754 56.100 -0.080 0.000 0.968 19 R CB -0.435 29.840 30.300 -0.041 0.000 0.863 19 R HN 0.467 nan 8.270 nan 0.000 0.444 20 H N -0.251 118.718 119.070 -0.169 0.000 2.357 20 H HA -0.062 4.492 4.556 -0.003 0.000 0.301 20 H C 1.913 177.061 175.328 -0.299 0.000 1.082 20 H CA 1.746 57.678 56.048 -0.194 0.000 1.342 20 H CB 0.181 29.840 29.762 -0.171 0.000 1.389 20 H HN 0.106 nan 8.280 nan 0.000 0.511 21 V N 1.461 121.175 119.914 -0.333 0.000 2.287 21 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 21 V C 3.060 178.784 176.094 -0.617 0.000 1.053 21 V CA 1.711 63.616 62.300 -0.659 0.000 1.027 21 V CB -1.216 30.092 31.823 -0.858 0.000 0.646 21 V HN 0.578 nan 8.190 nan 0.000 0.447 22 A N -0.553 122.020 122.820 -0.412 0.000 1.940 22 A HA -0.287 4.032 4.320 -0.003 0.000 0.219 22 A C 2.276 179.698 177.584 -0.271 0.000 1.176 22 A CA 2.229 54.087 52.037 -0.298 0.000 0.631 22 A CB -0.477 18.403 19.000 -0.200 0.000 0.814 22 A HN 0.552 nan 8.150 nan 0.000 0.446 23 K N -0.428 119.795 120.400 -0.296 0.000 2.032 23 K HA -0.085 4.233 4.320 -0.003 0.000 0.209 23 K C 1.772 178.193 176.600 -0.298 0.000 1.048 23 K CA 1.698 57.821 56.287 -0.273 0.000 0.927 23 K CB -0.398 31.921 32.500 -0.301 0.000 0.712 23 K HN 0.558 nan 8.250 nan 0.000 0.441 24 I N 0.419 120.731 120.570 -0.431 0.000 2.151 24 I HA -0.330 3.839 4.170 -0.003 0.000 0.243 24 I C 2.162 178.110 176.117 -0.282 0.000 1.080 24 I CA 1.182 62.231 61.300 -0.418 0.000 1.339 24 I CB -0.410 37.195 38.000 -0.659 0.000 1.039 24 I HN -0.028 nan 8.210 nan 0.000 0.409 25 V N 0.591 120.343 119.914 -0.269 0.000 2.255 25 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 25 V C 2.541 178.581 176.094 -0.091 0.000 1.051 25 V CA 2.659 64.879 62.300 -0.134 0.000 1.018 25 V CB -1.082 30.660 31.823 -0.135 0.000 0.641 25 V HN 0.492 nan 8.190 nan 0.000 0.445 26 T N -0.482 114.005 114.554 -0.112 0.000 2.720 26 T HA -0.294 4.054 4.350 -0.003 0.000 0.268 26 T C 1.923 176.588 174.700 -0.059 0.000 1.037 26 T CA 1.970 64.023 62.100 -0.078 0.000 1.144 26 T CB -0.250 68.565 68.868 -0.088 0.000 0.864 26 T HN 0.460 nan 8.240 nan 0.000 0.444 27 K N 0.706 121.062 120.400 -0.073 0.000 2.026 27 K HA -0.131 4.188 4.320 -0.003 0.000 0.208 27 K C 2.528 179.121 176.600 -0.011 0.000 1.048 27 K CA 1.241 57.502 56.287 -0.044 0.000 0.929 27 K CB -0.043 32.423 32.500 -0.056 0.000 0.713 27 K HN 0.016 nan 8.250 nan 0.000 0.439 28 R N 1.246 121.745 120.500 -0.001 0.000 2.115 28 R HA -0.038 4.300 4.340 -0.003 0.000 0.230 28 R C 2.018 178.334 176.300 0.025 0.000 1.111 28 R CA 1.429 57.552 56.100 0.037 0.000 0.976 28 R CB -0.194 30.151 30.300 0.075 0.000 0.870 28 R HN -0.000 nan 8.270 nan 0.000 0.445 29 K N 0.842 121.247 120.400 0.008 0.000 2.147 29 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 29 K C 1.300 177.902 176.600 0.003 0.000 1.049 29 K CA 1.348 57.638 56.287 0.005 0.000 0.936 29 K CB 0.061 32.557 32.500 -0.007 0.000 0.722 29 K HN 0.258 nan 8.250 nan 0.000 0.446 30 K N 0.113 120.513 120.400 0.000 0.000 2.432 30 K HA -0.059 4.259 4.320 -0.003 0.000 0.196 30 K C 1.536 178.140 176.600 0.007 0.000 1.038 30 K CA 0.690 56.978 56.287 0.000 0.000 0.986 30 K CB 0.255 32.752 32.500 -0.005 0.000 0.782 30 K HN 0.267 nan 8.250 nan 0.000 0.485 31 E N 0.233 120.442 120.200 0.014 0.000 2.201 31 E HA -0.024 4.325 4.350 -0.003 0.000 0.193 31 E C 0.195 176.806 176.600 0.019 0.000 0.957 31 E CA 0.280 56.691 56.400 0.019 0.000 0.858 31 E CB 0.400 30.117 29.700 0.028 0.000 0.816 31 E HN 0.044 nan 8.360 nan 0.000 0.475 32 D N 0.104 120.517 120.400 0.022 0.000 2.502 32 D HA 0.058 4.697 4.640 -0.003 0.000 0.249 32 D C -0.356 175.954 176.300 0.016 0.000 1.092 32 D CA -0.356 53.657 54.000 0.021 0.000 0.839 32 D CB 1.652 42.470 40.800 0.031 0.000 1.264 32 D HN -0.223 nan 8.370 nan 0.000 0.511 33 D N 1.170 121.577 120.400 0.011 0.000 2.104 33 D HA -0.108 4.530 4.640 -0.003 0.000 0.194 33 D C -0.159 176.146 176.300 0.009 0.000 0.994 33 D CA 1.286 55.291 54.000 0.007 0.000 0.830 33 D CB 0.176 40.979 40.800 0.005 0.000 0.959 33 D HN 0.457 nan 8.370 nan 0.000 0.452 34 D N 0.450 120.857 120.400 0.012 0.000 2.349 34 D HA 0.312 4.950 4.640 -0.003 0.000 0.232 34 D C -0.685 175.627 176.300 0.021 0.000 1.071 34 D CA -0.317 53.691 54.000 0.013 0.000 0.832 34 D CB 2.528 43.334 40.800 0.009 0.000 1.086 34 D HN -0.156 nan 8.370 nan 0.000 0.504 35 V N 2.438 122.365 119.914 0.023 0.000 2.525 35 V HA 0.221 4.339 4.120 -0.003 0.000 0.299 35 V C -0.099 176.018 176.094 0.037 0.000 1.034 35 V CA -0.792 61.529 62.300 0.035 0.000 0.863 35 V CB 2.203 34.047 31.823 0.036 0.000 0.999 35 V HN 0.306 nan 8.190 nan 0.000 0.423 36 V N 5.614 125.555 119.914 0.046 0.000 2.417 36 V HA 0.543 4.662 4.120 -0.003 0.000 0.291 36 V C -0.133 176.006 176.094 0.075 0.000 1.024 36 V CA -0.690 61.639 62.300 0.049 0.000 0.861 36 V CB 1.921 33.767 31.823 0.038 0.000 0.985 36 V HN 0.636 nan 8.190 nan 0.000 0.436 37 V N 6.713 126.681 119.914 0.090 0.000 2.435 37 V HA 0.690 4.809 4.120 -0.003 0.000 0.290 37 V C -0.489 175.686 176.094 0.134 0.000 1.030 37 V CA -0.186 62.203 62.300 0.149 0.000 0.881 37 V CB 1.980 33.922 31.823 0.197 0.000 0.983 37 V HN 0.617 nan 8.190 nan 0.000 0.445 38 V N 6.739 126.743 119.914 0.150 0.000 2.435 38 V HA 0.570 4.688 4.120 -0.003 0.000 0.290 38 V C -0.158 176.047 176.094 0.185 0.000 1.030 38 V CA -0.462 61.916 62.300 0.130 0.000 0.881 38 V CB 1.599 33.478 31.823 0.094 0.000 0.983 38 V HN 0.765 nan 8.190 nan 0.000 0.445 39 V N 4.424 124.433 119.914 0.157 0.000 2.588 39 V HA 0.546 4.664 4.120 -0.003 0.000 0.304 39 V C 0.270 176.451 176.094 0.144 0.000 1.042 39 V CA -0.033 62.370 62.300 0.171 0.000 0.877 39 V CB 2.634 34.537 31.823 0.133 0.000 0.996 39 V HN 0.976 nan 8.190 nan 0.000 0.425 40 S N 3.845 119.633 115.700 0.146 0.000 2.634 40 S HA 0.683 5.151 4.470 -0.003 0.000 0.261 40 S C 0.359 175.022 174.600 0.105 0.000 1.271 40 S CA 0.087 58.356 58.200 0.115 0.000 0.985 40 S CB 1.319 64.574 63.200 0.092 0.000 0.968 40 S HN 1.235 nan 8.310 nan 0.000 0.568 41 A N 1.478 124.349 122.820 0.085 0.000 2.445 41 A HA 0.349 4.667 4.320 -0.003 0.000 0.242 41 A C 0.392 178.032 177.584 0.093 0.000 1.075 41 A CA -0.190 51.908 52.037 0.102 0.000 0.777 41 A CB -0.276 18.779 19.000 0.091 0.000 1.013 41 A HN 0.792 nan 8.150 nan 0.000 0.493 42 M N 2.247 121.914 119.600 0.112 0.000 2.250 42 M HA 0.046 4.524 4.480 -0.003 0.000 0.337 42 M C 1.135 177.467 176.300 0.052 0.000 1.161 42 M CA 0.237 55.570 55.300 0.056 0.000 1.088 42 M CB 0.151 32.734 32.600 -0.028 0.000 1.639 42 M HN 0.904 nan 8.290 nan 0.000 0.447 43 S N 2.708 118.436 115.700 0.047 0.000 2.558 43 S HA -0.028 4.440 4.470 -0.003 0.000 0.291 43 S C 0.510 175.146 174.600 0.061 0.000 1.306 43 S CA -0.362 57.870 58.200 0.053 0.000 1.056 43 S CB 0.468 63.703 63.200 0.058 0.000 0.836 43 S HN 0.811 nan 8.310 nan 0.000 0.504 44 E N -0.009 120.232 120.200 0.069 0.000 2.637 44 E HA -0.160 4.189 4.350 -0.003 0.000 0.265 44 E C 0.372 177.068 176.600 0.158 0.000 1.073 44 E CA 0.849 57.309 56.400 0.100 0.000 0.778 44 E CB -2.319 27.445 29.700 0.107 0.000 1.362 44 E HN 0.586 nan 8.360 nan 0.000 0.413 45 V N -0.902 119.098 119.914 0.145 0.000 2.806 45 V HA -0.087 4.031 4.120 -0.003 0.000 0.239 45 V C 2.271 178.486 176.094 0.201 0.000 1.113 45 V CA 1.636 64.060 62.300 0.207 0.000 1.137 45 V CB -0.029 31.911 31.823 0.196 0.000 0.865 45 V HN 0.251 nan 8.190 nan 0.000 0.482 46 T N 1.347 115.974 114.554 0.122 0.000 2.624 46 T HA -0.242 4.107 4.350 -0.003 0.000 0.268 46 T C 1.729 176.482 174.700 0.089 0.000 1.041 46 T CA 2.153 64.303 62.100 0.084 0.000 1.159 46 T CB -0.452 68.397 68.868 -0.033 0.000 0.863 46 T HN 0.481 nan 8.240 nan 0.000 0.434 47 N N 1.539 120.283 118.700 0.074 0.000 2.120 47 N HA -0.079 4.660 4.740 -0.003 0.000 0.188 47 N C 2.263 177.817 175.510 0.075 0.000 1.024 47 N CA 1.317 54.403 53.050 0.059 0.000 0.852 47 N CB -0.420 38.095 38.487 0.047 0.000 1.003 47 N HN 0.433 nan 8.380 nan 0.000 0.424 48 A N 1.887 124.801 122.820 0.157 0.000 1.908 48 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 48 A C 2.419 180.062 177.584 0.099 0.000 1.181 48 A CA 1.003 53.174 52.037 0.223 0.000 0.627 48 A CB -0.770 18.547 19.000 0.528 0.000 0.818 48 A HN 0.173 nan 8.150 nan 0.000 0.445 49 L N -1.093 120.239 121.223 0.181 0.000 2.093 49 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 49 L C 2.515 179.363 176.870 -0.037 0.000 1.085 49 L CA 1.000 55.887 54.840 0.078 0.000 0.755 49 L CB -0.447 41.739 42.059 0.212 0.000 0.904 49 L HN 0.309 nan 8.230 nan 0.000 0.435 50 V N 0.713 120.631 119.914 0.007 0.000 2.407 50 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 50 V C 2.502 178.564 176.094 -0.054 0.000 1.055 50 V CA 2.316 64.616 62.300 -0.001 0.000 1.049 50 V CB -0.268 31.569 31.823 0.023 0.000 0.662 50 V HN 0.691 nan 8.190 nan 0.000 0.455 51 E N 0.352 120.497 120.200 -0.092 0.000 2.122 51 E HA -0.154 4.195 4.350 -0.003 0.000 0.190 51 E C 2.090 178.581 176.600 -0.182 0.000 0.977 51 E CA 1.403 57.736 56.400 -0.112 0.000 0.820 51 E CB -0.623 29.023 29.700 -0.091 0.000 0.770 51 E HN 0.680 nan 8.360 nan 0.000 0.462 52 I N 1.074 121.444 120.570 -0.333 0.000 2.361 52 I HA -0.152 4.016 4.170 -0.003 0.000 0.251 52 I C 2.212 178.172 176.117 -0.263 0.000 1.133 52 I CA 1.131 62.178 61.300 -0.421 0.000 1.413 52 I CB -0.541 36.902 38.000 -0.928 0.000 1.073 52 I HN -0.120 nan 8.210 nan 0.000 0.424 53 S N 0.571 116.151 115.700 -0.200 0.000 2.370 53 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 53 S C 1.987 176.541 174.600 -0.076 0.000 1.033 53 S CA 1.395 59.533 58.200 -0.103 0.000 1.011 53 S CB -0.372 62.797 63.200 -0.051 0.000 0.852 53 S HN 0.548 nan 8.310 nan 0.000 0.457 54 Q N 0.490 120.245 119.800 -0.075 0.000 2.269 54 Q HA 0.084 4.422 4.340 -0.003 0.000 0.201 54 Q C 2.137 178.099 176.000 -0.062 0.000 0.946 54 Q CA 0.741 56.512 55.803 -0.054 0.000 0.877 54 Q CB -0.247 28.466 28.738 -0.041 0.000 0.963 54 Q HN 0.539 nan 8.270 nan 0.000 0.472 55 Q N 0.338 120.083 119.800 -0.092 0.000 2.079 55 Q HA -0.018 4.321 4.340 -0.003 0.000 0.200 55 Q C 1.907 177.863 176.000 -0.074 0.000 0.974 55 Q CA 1.572 57.323 55.803 -0.088 0.000 0.840 55 Q CB -0.136 28.528 28.738 -0.123 0.000 0.898 55 Q HN 0.376 nan 8.270 nan 0.000 0.430 56 A N -0.105 122.662 122.820 -0.088 0.000 1.969 56 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 56 A C 1.918 179.475 177.584 -0.045 0.000 1.169 56 A CA 1.209 53.203 52.037 -0.071 0.000 0.635 56 A CB -0.561 18.389 19.000 -0.083 0.000 0.810 56 A HN 0.437 nan 8.150 nan 0.000 0.445 57 L N -0.743 120.456 121.223 -0.039 0.000 2.131 57 L HA -0.017 4.322 4.340 -0.003 0.000 0.206 57 L C 1.336 178.196 176.870 -0.016 0.000 1.087 57 L CA 2.171 56.997 54.840 -0.023 0.000 0.767 57 L CB -0.257 41.789 42.059 -0.021 0.000 0.917 57 L HN 0.302 nan 8.230 nan 0.000 0.441 58 D N -0.953 119.434 120.400 -0.022 0.000 2.634 58 D HA 0.013 4.651 4.640 -0.003 0.000 0.262 58 D C 2.101 178.392 176.300 -0.014 0.000 1.354 58 D CA 1.767 55.758 54.000 -0.016 0.000 1.028 58 D CB -0.732 40.058 40.800 -0.018 0.000 1.061 58 D HN 0.159 nan 8.370 nan 0.000 0.387 59 V N -0.887 119.015 119.914 -0.020 0.000 2.594 59 V HA -0.056 4.063 4.120 -0.003 0.000 0.253 59 V C 0.942 177.029 176.094 -0.012 0.000 1.069 59 V CA 1.270 63.561 62.300 -0.016 0.000 1.082 59 V CB -0.949 30.861 31.823 -0.021 0.000 0.680 59 V HN 0.307 nan 8.190 nan 0.000 0.469 60 R N -0.372 120.118 120.500 -0.018 0.000 3.875 60 R HA -0.158 4.181 4.340 -0.003 0.000 0.321 60 R C -0.300 175.995 176.300 -0.008 0.000 1.196 60 R CA 1.003 57.097 56.100 -0.011 0.000 0.868 60 R CB -1.962 28.343 30.300 0.009 0.000 1.333 60 R HN 0.620 nan 8.270 nan 0.000 0.522 61 D N 0.031 120.421 120.400 -0.016 0.000 2.351 61 D HA 0.108 4.746 4.640 -0.003 0.000 0.251 61 D C 1.472 177.759 176.300 -0.022 0.000 1.137 61 D CA -0.054 53.941 54.000 -0.010 0.000 0.879 61 D CB 0.608 41.403 40.800 -0.009 0.000 1.181 61 D HN 0.153 nan 8.370 nan 0.000 0.448 62 I N 1.657 122.219 120.570 -0.014 0.000 2.353 62 I HA -0.181 3.988 4.170 -0.003 0.000 0.248 62 I C 2.263 178.366 176.117 -0.022 0.000 1.119 62 I CA 0.743 62.022 61.300 -0.036 0.000 1.417 62 I CB -0.142 37.856 38.000 -0.004 0.000 1.078 62 I HN 0.330 nan 8.210 nan 0.000 0.421 63 A N 0.907 123.724 122.820 -0.004 0.000 1.929 63 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 63 A C 2.286 179.876 177.584 0.009 0.000 1.176 63 A CA 1.395 53.434 52.037 0.003 0.000 0.628 63 A CB -0.415 18.589 19.000 0.007 0.000 0.816 63 A HN 0.228 nan 8.150 nan 0.000 0.444 64 K N -0.395 120.006 120.400 0.003 0.000 2.360 64 K HA -0.058 4.260 4.320 -0.003 0.000 0.201 64 K C 1.533 178.153 176.600 0.033 0.000 1.046 64 K CA 1.226 57.517 56.287 0.007 0.000 0.940 64 K CB -0.246 32.245 32.500 -0.015 0.000 0.748 64 K HN 0.291 nan 8.250 nan 0.000 0.465 65 V N -0.995 118.933 119.914 0.024 0.000 2.379 65 V HA -0.040 4.078 4.120 -0.003 0.000 0.243 65 V C 2.161 178.316 176.094 0.101 0.000 1.035 65 V CA 1.892 64.229 62.300 0.061 0.000 1.035 65 V CB -0.519 31.298 31.823 -0.010 0.000 0.673 65 V HN 0.473 nan 8.190 nan 0.000 0.457 66 G N -0.689 108.135 108.800 0.040 0.000 2.448 66 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.219 66 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.219 66 G C 1.376 176.296 174.900 0.034 0.000 1.127 66 G CA 0.928 46.041 45.100 0.021 0.000 0.766 66 G HN 0.476 nan 8.290 nan 0.000 0.552 67 D N -0.179 120.256 120.400 0.058 0.000 2.144 67 D HA -0.103 4.535 4.640 -0.003 0.000 0.200 67 D C 1.972 178.345 176.300 0.122 0.000 0.978 67 D CA 0.497 54.536 54.000 0.066 0.000 0.833 67 D CB -0.088 40.742 40.800 0.050 0.000 0.961 67 D HN 0.287 nan 8.370 nan 0.000 0.470 68 F N 1.124 121.078 119.950 0.006 0.000 2.206 68 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 68 F C 2.067 177.922 175.800 0.091 0.000 1.090 68 F CA 0.586 58.617 58.000 0.052 0.000 1.323 68 F CB -0.144 38.862 39.000 0.010 0.000 1.028 68 F HN -0.140 nan 8.300 nan 0.000 0.492 69 I N 0.895 121.407 120.570 -0.097 0.000 2.179 69 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 69 I C 2.295 178.276 176.117 -0.226 0.000 1.088 69 I CA 1.332 62.496 61.300 -0.227 0.000 1.357 69 I CB -1.250 36.687 38.000 -0.106 0.000 1.051 69 I HN 0.136 nan 8.210 nan 0.000 0.409 70 K N 0.087 120.415 120.400 -0.120 0.000 2.103 70 K HA -0.215 4.104 4.320 -0.003 0.000 0.207 70 K C 2.122 178.655 176.600 -0.112 0.000 1.048 70 K CA 1.234 57.451 56.287 -0.117 0.000 0.930 70 K CB -0.723 31.750 32.500 -0.046 0.000 0.716 70 K HN 0.245 nan 8.250 nan 0.000 0.444 71 F N 2.018 121.840 119.950 -0.215 0.000 2.051 71 F HA -0.165 4.360 4.527 -0.003 0.000 0.296 71 F C 2.086 177.748 175.800 -0.229 0.000 1.122 71 F CA 1.310 59.194 58.000 -0.193 0.000 1.201 71 F CB -0.401 38.511 39.000 -0.147 0.000 0.978 71 F HN -0.147 nan 8.300 nan 0.000 0.472 72 I N 0.238 120.504 120.570 -0.507 0.000 2.226 72 I HA -0.297 3.872 4.170 -0.003 0.000 0.245 72 I C 2.641 178.571 176.117 -0.313 0.000 1.100 72 I CA 1.591 62.612 61.300 -0.464 0.000 1.374 72 I CB -0.661 37.073 38.000 -0.444 0.000 1.057 72 I HN 0.151 nan 8.210 nan 0.000 0.413 73 R N 1.576 121.841 120.500 -0.391 0.000 2.115 73 R HA -0.248 4.091 4.340 -0.003 0.000 0.239 73 R C 2.150 178.083 176.300 -0.612 0.000 1.133 73 R CA 2.245 58.006 56.100 -0.564 0.000 0.935 73 R CB -0.265 29.666 30.300 -0.614 0.000 0.853 73 R HN 0.371 nan 8.270 nan 0.000 0.433 74 E N -0.026 119.911 120.200 -0.439 0.000 2.051 74 E HA -0.242 4.106 4.350 -0.003 0.000 0.192 74 E C 2.009 178.490 176.600 -0.199 0.000 0.991 74 E CA 1.489 57.733 56.400 -0.259 0.000 0.799 74 E CB -0.081 29.519 29.700 -0.167 0.000 0.748 74 E HN 0.219 nan 8.360 nan 0.000 0.449 75 K N 0.594 120.783 120.400 -0.353 0.000 2.044 75 K HA -0.228 4.091 4.320 -0.003 0.000 0.210 75 K C 1.723 178.132 176.600 -0.319 0.000 1.049 75 K CA 1.861 57.901 56.287 -0.412 0.000 0.927 75 K CB -0.167 31.923 32.500 -0.683 0.000 0.713 75 K HN 0.206 nan 8.250 nan 0.000 0.443 76 H N -1.899 117.079 119.070 -0.153 0.000 2.497 76 H HA 0.110 4.665 4.556 -0.003 0.000 0.282 76 H C 1.464 176.849 175.328 0.096 0.000 1.003 76 H CA 1.292 57.318 56.048 -0.036 0.000 1.307 76 H CB -0.076 29.664 29.762 -0.038 0.000 1.437 76 H HN 0.237 nan 8.280 nan 0.000 0.544 77 Y N 1.416 121.720 120.300 0.005 0.000 2.114 77 Y HA -0.282 4.266 4.550 -0.003 0.000 0.282 77 Y C 2.238 178.118 175.900 -0.034 0.000 1.165 77 Y CA 0.816 58.905 58.100 -0.018 0.000 1.148 77 Y CB 0.096 38.537 38.460 -0.033 0.000 0.972 77 Y HN 0.133 nan 8.280 nan 0.000 0.504 78 K N -0.104 120.363 120.400 0.111 0.000 2.057 78 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 78 K C 2.356 178.954 176.600 -0.003 0.000 1.049 78 K CA 0.986 57.288 56.287 0.026 0.000 0.931 78 K CB -0.327 32.164 32.500 -0.014 0.000 0.714 78 K HN 0.249 nan 8.250 nan 0.000 0.440 79 A N 1.620 124.427 122.820 -0.021 0.000 1.908 79 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 79 A C 2.125 179.705 177.584 -0.008 0.000 1.181 79 A CA 1.423 53.442 52.037 -0.030 0.000 0.627 79 A CB -0.664 18.302 19.000 -0.058 0.000 0.818 79 A HN 0.194 nan 8.150 nan 0.000 0.445 80 I N -0.799 119.780 120.570 0.014 0.000 2.163 80 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 80 I C 2.527 178.629 176.117 -0.025 0.000 1.085 80 I CA 1.896 63.194 61.300 -0.005 0.000 1.347 80 I CB -0.354 37.639 38.000 -0.011 0.000 1.044 80 I HN 0.418 nan 8.210 nan 0.000 0.408 81 E N 1.086 121.271 120.200 -0.025 0.000 2.110 81 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 81 E C 1.866 178.452 176.600 -0.024 0.000 0.988 81 E CA 1.487 57.870 56.400 -0.030 0.000 0.804 81 E CB 0.109 29.795 29.700 -0.024 0.000 0.745 81 E HN 0.355 nan 8.360 nan 0.000 0.458 82 E N -1.376 118.812 120.200 -0.020 0.000 2.415 82 E HA 0.230 4.578 4.350 -0.003 0.000 0.197 82 E C 1.306 177.892 176.600 -0.023 0.000 1.007 82 E CA 0.650 57.038 56.400 -0.019 0.000 0.890 82 E CB 0.418 30.108 29.700 -0.017 0.000 0.891 82 E HN 0.326 nan 8.360 nan 0.000 0.496 83 A N -0.006 122.797 122.820 -0.027 0.000 1.887 83 A HA 0.208 4.526 4.320 -0.003 0.000 0.212 83 A C 1.020 178.582 177.584 -0.037 0.000 1.198 83 A CA 0.522 52.539 52.037 -0.034 0.000 0.628 83 A CB 0.124 19.101 19.000 -0.038 0.000 0.847 83 A HN 0.114 nan 8.150 nan 0.000 0.449 87 E N 2.163 122.344 120.200 -0.032 0.000 2.208 87 E HA -0.123 4.226 4.350 -0.003 0.000 0.193 87 E C 1.629 178.208 176.600 -0.035 0.000 0.988 87 E CA 0.973 57.352 56.400 -0.036 0.000 0.828 87 E CB 0.144 29.824 29.700 -0.033 0.000 0.763 87 E HN 0.802 nan 8.360 nan 0.000 0.478 88 E N 1.395 121.578 120.200 -0.029 0.000 2.023 88 E HA -0.171 4.178 4.350 -0.003 0.000 0.196 88 E C 1.925 178.508 176.600 -0.028 0.000 1.003 88 E CA 1.187 57.571 56.400 -0.026 0.000 0.809 88 E CB -0.203 29.484 29.700 -0.022 0.000 0.755 88 E HN 0.084 nan 8.360 nan 0.000 0.449 89 I N 1.007 121.559 120.570 -0.029 0.000 2.394 89 I HA -0.160 4.008 4.170 -0.003 0.000 0.251 89 I C 2.326 178.423 176.117 -0.034 0.000 1.136 89 I CA 1.059 62.342 61.300 -0.028 0.000 1.425 89 I CB -1.218 36.765 38.000 -0.028 0.000 1.079 89 I HN 0.217 nan 8.210 nan 0.000 0.425 90 K N 1.519 121.894 120.400 -0.041 0.000 2.152 90 K HA -0.213 4.106 4.320 -0.003 0.000 0.206 90 K C 1.858 178.420 176.600 -0.064 0.000 1.048 90 K CA 1.550 57.804 56.287 -0.055 0.000 0.933 90 K CB 0.104 32.566 32.500 -0.063 0.000 0.721 90 K HN 0.424 nan 8.250 nan 0.000 0.447 91 E N 0.267 120.435 120.200 -0.053 0.000 2.028 91 E HA -0.162 4.186 4.350 -0.003 0.000 0.190 91 E C 1.993 178.570 176.600 -0.039 0.000 0.984 91 E CA 1.325 57.693 56.400 -0.052 0.000 0.800 91 E CB -0.022 29.653 29.700 -0.042 0.000 0.758 91 E HN 0.469 nan 8.360 nan 0.000 0.448 92 E N 0.853 121.036 120.200 -0.028 0.000 2.058 92 E HA -0.188 4.161 4.350 -0.003 0.000 0.194 92 E C 2.219 178.811 176.600 -0.013 0.000 0.997 92 E CA 1.430 57.820 56.400 -0.017 0.000 0.801 92 E CB -0.398 29.294 29.700 -0.014 0.000 0.746 92 E HN 0.073 nan 8.360 nan 0.000 0.450 93 V N 2.006 121.910 119.914 -0.017 0.000 2.343 93 V HA -0.227 3.892 4.120 -0.003 0.000 0.247 93 V C 2.600 178.691 176.094 -0.005 0.000 1.051 93 V CA 1.917 64.212 62.300 -0.009 0.000 1.036 93 V CB -0.603 31.213 31.823 -0.011 0.000 0.654 93 V HN 0.264 nan 8.190 nan 0.000 0.451 94 K N 0.323 120.705 120.400 -0.030 0.000 2.152 94 K HA -0.245 4.074 4.320 -0.003 0.000 0.206 94 K C 2.203 178.803 176.600 0.001 0.000 1.048 94 K CA 1.659 57.921 56.287 -0.042 0.000 0.933 94 K CB -0.082 32.342 32.500 -0.127 0.000 0.721 94 K HN 0.335 nan 8.250 nan 0.000 0.447 95 K N 1.261 121.660 120.400 -0.001 0.000 2.031 95 K HA -0.037 4.282 4.320 -0.003 0.000 0.205 95 K C 1.998 178.614 176.600 0.027 0.000 1.049 95 K CA 0.908 57.203 56.287 0.014 0.000 0.939 95 K CB -0.274 32.230 32.500 0.007 0.000 0.717 95 K HN 0.006 nan 8.250 nan 0.000 0.438 96 I N 1.452 122.035 120.570 0.022 0.000 2.151 96 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 96 I C 2.142 178.281 176.117 0.037 0.000 1.080 96 I CA 1.204 62.522 61.300 0.029 0.000 1.339 96 I CB -1.025 36.988 38.000 0.021 0.000 1.039 96 I HN 0.149 nan 8.210 nan 0.000 0.409 97 I N 0.855 121.447 120.570 0.036 0.000 2.179 97 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 97 I C 2.279 178.420 176.117 0.040 0.000 1.088 97 I CA 1.499 62.820 61.300 0.035 0.000 1.357 97 I CB -1.295 36.749 38.000 0.073 0.000 1.051 97 I HN 0.204 nan 8.210 nan 0.000 0.409 98 D N 0.755 121.197 120.400 0.069 0.000 2.123 98 D HA -0.124 4.515 4.640 -0.003 0.000 0.196 98 D C 2.399 178.718 176.300 0.032 0.000 0.992 98 D CA 1.345 55.381 54.000 0.060 0.000 0.833 98 D CB -0.021 40.823 40.800 0.073 0.000 0.954 98 D HN 0.194 nan 8.370 nan 0.000 0.455 99 S N 0.385 116.111 115.700 0.043 0.000 2.368 99 S HA -0.098 4.370 4.470 -0.003 0.000 0.225 99 S C 1.887 176.534 174.600 0.079 0.000 1.030 99 S CA 0.756 58.990 58.200 0.056 0.000 0.999 99 S CB 0.030 63.266 63.200 0.061 0.000 0.844 99 S HN 0.235 nan 8.310 nan 0.000 0.459 100 R N 1.016 121.572 120.500 0.094 0.000 2.115 100 R HA 0.125 4.464 4.340 -0.003 0.000 0.230 100 R C 2.142 178.437 176.300 -0.008 0.000 1.111 100 R CA 0.805 57.018 56.100 0.189 0.000 0.976 100 R CB -0.857 29.579 30.300 0.227 0.000 0.870 100 R HN 0.456 nan 8.270 nan 0.000 0.445 101 I N 0.897 121.418 120.570 -0.083 0.000 2.286 101 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 101 I C 2.345 178.359 176.117 -0.170 0.000 1.104 101 I CA 1.104 62.289 61.300 -0.191 0.000 1.397 101 I CB -0.307 37.595 38.000 -0.162 0.000 1.072 101 I HN 0.182 nan 8.210 nan 0.000 0.417 102 E N 0.943 121.098 120.200 -0.076 0.000 2.049 102 E HA -0.284 4.064 4.350 -0.003 0.000 0.198 102 E C 2.089 178.663 176.600 -0.043 0.000 1.007 102 E CA 1.670 58.045 56.400 -0.042 0.000 0.809 102 E CB -0.108 29.595 29.700 0.005 0.000 0.749 102 E HN 0.498 nan 8.360 nan 0.000 0.450 103 E N 0.675 120.875 120.200 -0.001 0.000 2.070 103 E HA -0.222 4.126 4.350 -0.003 0.000 0.197 103 E C 2.263 178.802 176.600 -0.103 0.000 1.004 103 E CA 0.892 57.345 56.400 0.089 0.000 0.805 103 E CB -0.165 29.738 29.700 0.338 0.000 0.744 103 E HN 0.231 nan 8.360 nan 0.000 0.451 104 L N 0.909 121.770 121.223 -0.604 0.000 2.017 104 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 104 L C 2.544 179.224 176.870 -0.318 0.000 1.073 104 L CA 1.466 55.755 54.840 -0.919 0.000 0.745 104 L CB -0.164 41.208 42.059 -1.145 0.000 0.894 104 L HN 0.189 nan 8.230 nan 0.000 0.432 105 E N 0.029 120.105 120.200 -0.207 0.000 2.023 105 E HA -0.303 4.045 4.350 -0.003 0.000 0.196 105 E C 2.125 178.685 176.600 -0.068 0.000 1.003 105 E CA 1.798 58.139 56.400 -0.099 0.000 0.809 105 E CB 0.040 29.692 29.700 -0.081 0.000 0.755 105 E HN 0.401 nan 8.360 nan 0.000 0.449 106 K N -0.092 120.285 120.400 -0.038 0.000 2.032 106 K HA -0.235 4.083 4.320 -0.003 0.000 0.218 106 K C 2.182 178.787 176.600 0.009 0.000 1.054 106 K CA 2.097 58.385 56.287 0.001 0.000 0.941 106 K CB -0.448 32.083 32.500 0.051 0.000 0.720 106 K HN 0.065 nan 8.250 nan 0.000 0.449 107 V N 1.928 121.876 119.914 0.058 0.000 2.255 107 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 107 V C 2.349 178.456 176.094 0.023 0.000 1.051 107 V CA 1.789 64.146 62.300 0.094 0.000 1.018 107 V CB -0.570 31.398 31.823 0.240 0.000 0.641 107 V HN 0.295 nan 8.190 nan 0.000 0.445 108 L N -0.604 120.611 121.223 -0.013 0.000 2.012 108 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 108 L C 2.528 179.331 176.870 -0.112 0.000 1.073 108 L CA 1.432 56.242 54.840 -0.050 0.000 0.748 108 L CB -0.589 41.445 42.059 -0.041 0.000 0.891 108 L HN 0.273 nan 8.230 nan 0.000 0.431 109 I N 0.180 120.654 120.570 -0.160 0.000 2.208 109 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 109 I C 2.646 178.526 176.117 -0.395 0.000 1.097 109 I CA 1.818 62.904 61.300 -0.356 0.000 1.363 109 I CB -1.936 35.851 38.000 -0.355 0.000 1.051 109 I HN 0.271 nan 8.210 nan 0.000 0.413 110 G N 0.531 109.247 108.800 -0.139 0.000 2.421 110 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.216 110 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.216 110 G C 1.900 176.811 174.900 0.018 0.000 1.171 110 G CA 1.041 46.143 45.100 0.004 0.000 0.775 110 G HN 0.347 nan 8.290 nan 0.000 0.543 111 V N 1.119 121.024 119.914 -0.014 0.000 2.490 111 V HA 0.061 4.180 4.120 -0.003 0.000 0.250 111 V C 2.945 179.034 176.094 -0.009 0.000 1.061 111 V CA 2.337 64.633 62.300 -0.006 0.000 1.064 111 V CB -0.542 31.273 31.823 -0.013 0.000 0.670 111 V HN 0.432 nan 8.190 nan 0.000 0.461 112 A N -0.787 122.001 122.820 -0.053 0.000 1.855 112 A HA -0.135 4.184 4.320 -0.003 0.000 0.215 112 A C 2.106 179.728 177.584 0.064 0.000 1.191 112 A CA 1.927 53.937 52.037 -0.045 0.000 0.613 112 A CB -0.995 17.925 19.000 -0.133 0.000 0.829 112 A HN 0.617 nan 8.150 nan 0.000 0.442 113 Y N -0.075 120.224 120.300 -0.001 0.000 2.128 113 Y HA -0.148 4.401 4.550 -0.003 0.000 0.284 113 Y C 2.231 178.129 175.900 -0.003 0.000 1.154 113 Y CA 1.171 59.270 58.100 -0.001 0.000 1.149 113 Y CB -0.805 37.656 38.460 0.002 0.000 0.976 113 Y HN 0.187 nan 8.280 nan 0.000 0.505 114 L N -1.767 119.556 121.223 0.168 0.000 2.270 114 L HA 0.105 4.444 4.340 -0.003 0.000 0.210 114 L C 1.564 178.465 176.870 0.051 0.000 1.104 114 L CA 0.822 55.713 54.840 0.084 0.000 0.804 114 L CB -0.553 41.541 42.059 0.060 0.000 0.937 114 L HN 0.417 nan 8.230 nan 0.000 0.450 115 G N 1.133 109.961 108.800 0.046 0.000 2.225 115 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.264 115 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.264 115 G C -0.123 174.784 174.900 0.011 0.000 1.060 115 G CA -0.048 45.066 45.100 0.024 0.000 0.833 115 G HN 0.467 nan 8.290 nan 0.000 0.498 116 E N -1.045 119.160 120.200 0.008 0.000 2.260 116 E HA 0.506 4.854 4.350 -0.003 0.000 0.266 116 E C -1.114 175.479 176.600 -0.012 0.000 0.887 116 E CA -0.944 55.454 56.400 -0.003 0.000 0.777 116 E CB 2.115 31.813 29.700 -0.004 0.000 1.205 116 E HN 0.176 nan 8.360 nan 0.000 0.414 117 L N 3.445 124.658 121.223 -0.017 0.000 2.433 117 L HA 0.230 4.569 4.340 -0.003 0.000 0.256 117 L C -0.199 176.650 176.870 -0.035 0.000 1.063 117 L CA -0.220 54.605 54.840 -0.024 0.000 0.922 117 L CB 1.067 43.117 42.059 -0.016 0.000 1.238 117 L HN 0.537 nan 8.230 nan 0.000 0.466 118 T N 1.372 115.889 114.554 -0.062 0.000 2.898 118 T HA 0.297 4.645 4.350 -0.003 0.000 0.301 118 T C -1.608 173.024 174.700 -0.113 0.000 1.049 118 T CA -1.145 60.903 62.100 -0.087 0.000 1.095 118 T CB 0.603 69.393 68.868 -0.130 0.000 0.976 118 T HN 0.424 nan 8.240 nan 0.000 0.539 119 P HA -0.170 nan 4.420 nan 0.000 0.217 119 P C 1.372 178.495 177.300 -0.295 0.000 1.148 119 P CA 1.259 64.316 63.100 -0.071 0.000 0.828 119 P CB 0.126 31.864 31.700 0.062 0.000 0.783 120 K N 0.097 120.069 120.400 -0.712 0.000 2.026 120 K HA -0.099 4.219 4.320 -0.003 0.000 0.208 120 K C 2.226 178.513 176.600 -0.522 0.000 1.048 120 K CA 1.836 57.352 56.287 -1.285 0.000 0.929 120 K CB -0.336 31.389 32.500 -1.291 0.000 0.713 120 K HN -0.036 nan 8.250 nan 0.000 0.439 121 S N 0.524 116.052 115.700 -0.286 0.000 2.368 121 S HA -0.120 4.348 4.470 -0.003 0.000 0.225 121 S C 1.878 176.491 174.600 0.022 0.000 1.030 121 S CA 1.174 59.328 58.200 -0.077 0.000 0.999 121 S CB -0.270 62.898 63.200 -0.054 0.000 0.844 121 S HN 0.349 nan 8.310 nan 0.000 0.459 122 R N 0.961 121.450 120.500 -0.019 0.000 2.091 122 R HA -0.140 4.198 4.340 -0.003 0.000 0.238 122 R C 1.525 177.877 176.300 0.087 0.000 1.136 122 R CA 1.776 57.899 56.100 0.038 0.000 0.959 122 R CB -0.241 30.076 30.300 0.028 0.000 0.856 122 R HN 0.233 nan 8.270 nan 0.000 0.437 123 D N -1.079 119.363 120.400 0.070 0.000 2.183 123 D HA -0.147 4.492 4.640 -0.003 0.000 0.203 123 D C 1.378 177.769 176.300 0.151 0.000 0.969 123 D CA 0.757 54.830 54.000 0.121 0.000 0.842 123 D CB -0.124 40.787 40.800 0.185 0.000 0.957 123 D HN 0.225 nan 8.370 nan 0.000 0.484 124 Y N 1.338 121.643 120.300 0.010 0.000 2.200 124 Y HA -0.161 4.387 4.550 -0.003 0.000 0.290 124 Y C 1.991 177.990 175.900 0.166 0.000 1.137 124 Y CA 0.937 59.056 58.100 0.032 0.000 1.163 124 Y CB -0.200 38.285 38.460 0.042 0.000 0.988 124 Y HN -0.101 nan 8.280 nan 0.000 0.518 125 I N 0.036 120.735 120.570 0.214 0.000 2.076 125 I HA -0.348 3.820 4.170 -0.003 0.000 0.237 125 I C 2.475 178.753 176.117 0.268 0.000 1.059 125 I CA 1.566 63.026 61.300 0.266 0.000 1.317 125 I CB -1.736 36.362 38.000 0.164 0.000 1.037 125 I HN 0.251 nan 8.210 nan 0.000 0.398 126 L N 1.264 122.610 121.223 0.205 0.000 2.137 126 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 126 L C 2.769 179.788 176.870 0.247 0.000 1.085 126 L CA 1.821 56.813 54.840 0.253 0.000 0.760 126 L CB -0.900 41.359 42.059 0.333 0.000 0.893 126 L HN 0.415 nan 8.230 nan 0.000 0.434 127 S N -0.563 115.191 115.700 0.090 0.000 2.442 127 S HA -0.145 4.323 4.470 -0.003 0.000 0.236 127 S C 1.734 176.256 174.600 -0.129 0.000 1.007 127 S CA 0.798 58.970 58.200 -0.046 0.000 0.965 127 S CB -0.689 62.382 63.200 -0.214 0.000 0.773 127 S HN 0.313 nan 8.310 nan 0.000 0.504 128 F N 2.816 122.734 119.950 -0.053 0.000 2.234 128 F HA 0.170 4.695 4.527 -0.003 0.000 0.299 128 F C 2.734 178.521 175.800 -0.021 0.000 1.087 128 F CA 0.477 58.432 58.000 -0.075 0.000 1.340 128 F CB -1.154 37.782 39.000 -0.107 0.000 1.031 128 F HN 0.341 nan 8.300 nan 0.000 0.500 129 G N 0.109 109.037 108.800 0.214 0.000 2.586 129 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 129 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 129 G C 1.488 176.469 174.900 0.135 0.000 1.216 129 G CA 1.335 46.537 45.100 0.170 0.000 0.786 129 G HN 0.292 nan 8.290 nan 0.000 0.583 130 E N -0.069 120.212 120.200 0.135 0.000 2.208 130 E HA 0.061 4.409 4.350 -0.003 0.000 0.193 130 E C 2.661 179.302 176.600 0.068 0.000 0.988 130 E CA 0.362 56.832 56.400 0.116 0.000 0.828 130 E CB -0.058 29.733 29.700 0.152 0.000 0.763 130 E HN 0.382 nan 8.360 nan 0.000 0.478 131 R N -0.242 120.278 120.500 0.032 0.000 2.189 131 R HA 0.032 4.370 4.340 -0.003 0.000 0.218 131 R C 1.525 177.833 176.300 0.013 0.000 1.074 131 R CA 0.686 56.784 56.100 -0.003 0.000 0.991 131 R CB 0.003 30.248 30.300 -0.091 0.000 0.883 131 R HN 0.186 nan 8.270 nan 0.000 0.457 132 L N -0.930 120.292 121.223 -0.002 0.000 2.513 132 L HA 0.118 4.456 4.340 -0.003 0.000 0.222 132 L C 1.905 178.777 176.870 0.003 0.000 1.096 132 L CA 0.298 55.079 54.840 -0.098 0.000 0.857 132 L CB 0.254 42.070 42.059 -0.406 0.000 1.026 132 L HN 0.008 nan 8.230 nan 0.000 0.469 133 S N -0.208 115.540 115.700 0.081 0.000 2.356 133 S HA -0.114 4.354 4.470 -0.003 0.000 0.219 133 S C 2.212 176.854 174.600 0.070 0.000 1.036 133 S CA 1.358 59.630 58.200 0.121 0.000 0.965 133 S CB -0.011 63.261 63.200 0.121 0.000 0.864 133 S HN 0.533 nan 8.310 nan 0.000 0.471 134 S N 2.515 118.248 115.700 0.054 0.000 2.370 134 S HA -0.045 4.424 4.470 -0.003 0.000 0.226 134 S C -0.960 173.653 174.600 0.022 0.000 1.033 134 S CA 1.179 59.401 58.200 0.037 0.000 1.011 134 S CB -2.043 61.180 63.200 0.039 0.000 0.852 134 S HN 0.371 nan 8.310 nan 0.000 0.457 135 P HA 0.064 nan 4.420 nan 0.000 0.217 135 P C 1.416 178.722 177.300 0.010 0.000 1.150 135 P CA 0.800 63.908 63.100 0.014 0.000 0.832 135 P CB -0.204 31.506 31.700 0.016 0.000 0.787 136 I N -1.444 119.140 120.570 0.023 0.000 2.226 136 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 136 I C 2.216 178.324 176.117 -0.015 0.000 1.100 136 I CA 1.045 62.354 61.300 0.016 0.000 1.374 136 I CB -0.727 37.302 38.000 0.048 0.000 1.057 136 I HN -0.048 nan 8.210 nan 0.000 0.413 137 L N 0.356 121.566 121.223 -0.023 0.000 2.027 137 L HA -0.162 4.177 4.340 -0.003 0.000 0.206 137 L C 2.655 179.490 176.870 -0.058 0.000 1.074 137 L CA 1.846 56.648 54.840 -0.063 0.000 0.745 137 L CB -0.852 41.162 42.059 -0.075 0.000 0.898 137 L HN 0.099 nan 8.230 nan 0.000 0.433 138 S N -0.441 115.240 115.700 -0.033 0.000 2.365 138 S HA -0.198 4.271 4.470 -0.003 0.000 0.225 138 S C 2.043 176.623 174.600 -0.032 0.000 1.039 138 S CA 1.503 59.687 58.200 -0.027 0.000 1.033 138 S CB -1.005 62.188 63.200 -0.011 0.000 0.887 138 S HN 0.714 nan 8.310 nan 0.000 0.447 139 G N 0.771 109.554 108.800 -0.028 0.000 2.476 139 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.218 139 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.218 139 G C 1.660 176.535 174.900 -0.041 0.000 1.164 139 G CA 1.184 46.266 45.100 -0.030 0.000 0.768 139 G HN 0.701 nan 8.290 nan 0.000 0.560 140 A N 1.039 123.828 122.820 -0.052 0.000 1.902 140 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 140 A C 2.377 179.916 177.584 -0.075 0.000 1.181 140 A CA 1.524 53.521 52.037 -0.067 0.000 0.623 140 A CB -0.312 18.636 19.000 -0.086 0.000 0.818 140 A HN 0.333 nan 8.150 nan 0.000 0.443 141 I N -0.783 119.739 120.570 -0.079 0.000 2.151 141 I HA -0.254 3.914 4.170 -0.003 0.000 0.243 141 I C 2.581 178.665 176.117 -0.055 0.000 1.080 141 I CA 2.030 63.284 61.300 -0.075 0.000 1.339 141 I CB -1.166 36.795 38.000 -0.065 0.000 1.039 141 I HN 0.313 nan 8.210 nan 0.000 0.409 142 R N 1.011 121.485 120.500 -0.044 0.000 2.120 142 R HA -0.188 4.151 4.340 -0.003 0.000 0.234 142 R C 1.876 178.155 176.300 -0.036 0.000 1.123 142 R CA 1.403 57.482 56.100 -0.035 0.000 0.975 142 R CB -0.311 29.972 30.300 -0.029 0.000 0.866 142 R HN 0.258 nan 8.270 nan 0.000 0.446 143 D N -0.945 119.431 120.400 -0.041 0.000 2.310 143 D HA -0.051 4.587 4.640 -0.003 0.000 0.212 143 D C 0.182 176.458 176.300 -0.041 0.000 0.965 143 D CA 0.654 54.631 54.000 -0.039 0.000 0.879 143 D CB 0.285 41.060 40.800 -0.042 0.000 0.921 143 D HN 0.019 nan 8.370 nan 0.000 0.510 144 L N -1.479 119.716 121.223 -0.047 0.000 2.926 144 L HA 0.433 4.771 4.340 -0.003 0.000 0.183 144 L C 2.238 179.085 176.870 -0.038 0.000 1.766 144 L CA 0.251 55.063 54.840 -0.046 0.000 2.062 144 L CB -0.559 41.464 42.059 -0.060 0.000 2.755 144 L HN -0.065 nan 8.230 nan 0.000 0.584 145 G N -1.198 107.579 108.800 -0.038 0.000 2.422 145 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.218 145 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.218 145 G C 0.336 175.220 174.900 -0.027 0.000 1.140 145 G CA 0.356 45.438 45.100 -0.030 0.000 0.775 145 G HN 0.418 nan 8.290 nan 0.000 0.545 146 E N 0.592 120.774 120.200 -0.031 0.000 2.214 146 E HA 0.306 4.654 4.350 -0.003 0.000 0.274 146 E C -0.176 176.410 176.600 -0.024 0.000 0.977 146 E CA -0.602 55.783 56.400 -0.025 0.000 0.827 146 E CB 1.482 31.166 29.700 -0.026 0.000 1.130 146 E HN 0.504 nan 8.360 nan 0.000 0.394 147 K N -0.336 120.053 120.400 -0.018 0.000 2.218 147 K HA 0.522 4.840 4.320 -0.003 0.000 0.276 147 K C -0.168 176.423 176.600 -0.015 0.000 1.022 147 K CA -0.542 55.736 56.287 -0.016 0.000 0.946 147 K CB 1.074 33.567 32.500 -0.012 0.000 1.000 147 K HN 0.274 nan 8.250 nan 0.000 0.468 148 S N 3.101 118.793 115.700 -0.014 0.000 2.543 148 S HA 0.469 4.937 4.470 -0.003 0.000 0.273 148 S C -1.308 173.287 174.600 -0.009 0.000 1.152 148 S CA -0.951 57.242 58.200 -0.012 0.000 0.910 148 S CB 0.791 63.981 63.200 -0.018 0.000 1.105 148 S HN 0.559 nan 8.310 nan 0.000 0.465 149 I N 2.793 123.361 120.570 -0.004 0.000 2.740 149 I HA 0.711 4.879 4.170 -0.003 0.000 0.303 149 I C 0.419 176.539 176.117 0.004 0.000 1.044 149 I CA -0.945 60.355 61.300 -0.001 0.000 1.064 149 I CB 1.457 39.457 38.000 0.000 0.000 1.249 149 I HN 0.817 nan 8.210 nan 0.000 0.433 150 A N 6.184 129.007 122.820 0.006 0.000 2.312 150 A HA 0.902 5.220 4.320 -0.003 0.000 0.326 150 A C -0.694 176.896 177.584 0.011 0.000 1.172 150 A CA -0.417 51.626 52.037 0.011 0.000 0.821 150 A CB 0.973 19.980 19.000 0.012 0.000 1.166 150 A HN 0.657 nan 8.150 nan 0.000 0.493 151 L N 0.999 122.230 121.223 0.013 0.000 2.393 151 L HA 0.506 4.844 4.340 -0.003 0.000 0.260 151 L C -0.111 176.765 176.870 0.010 0.000 1.002 151 L CA -0.727 54.119 54.840 0.010 0.000 0.818 151 L CB 2.078 44.142 42.059 0.008 0.000 1.369 151 L HN 0.760 nan 8.230 nan 0.000 0.412 152 E N 0.111 120.313 120.200 0.003 0.000 2.349 152 E HA 0.200 4.548 4.350 -0.003 0.000 0.262 152 E C 0.895 177.494 176.600 -0.002 0.000 1.088 152 E CA 0.369 56.768 56.400 -0.002 0.000 0.899 152 E CB 1.331 31.025 29.700 -0.010 0.000 1.044 152 E HN 0.768 nan 8.360 nan 0.000 0.420 153 G N 1.575 110.371 108.800 -0.006 0.000 2.469 153 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.220 153 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.220 153 G C 1.269 176.157 174.900 -0.019 0.000 1.136 153 G CA 0.903 45.995 45.100 -0.014 0.000 0.759 153 G HN 0.647 nan 8.290 nan 0.000 0.562 154 G N 0.874 109.665 108.800 -0.015 0.000 2.511 154 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.216 154 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.216 154 G C 1.532 176.424 174.900 -0.013 0.000 1.218 154 G CA 1.134 46.225 45.100 -0.014 0.000 0.788 154 G HN 0.519 nan 8.290 nan 0.000 0.560 155 E N 0.690 120.885 120.200 -0.008 0.000 2.169 155 E HA -0.218 4.131 4.350 -0.003 0.000 0.202 155 E C 2.736 179.331 176.600 -0.008 0.000 1.016 155 E CA 1.025 57.421 56.400 -0.007 0.000 0.817 155 E CB -0.265 29.434 29.700 -0.002 0.000 0.736 155 E HN 0.436 nan 8.360 nan 0.000 0.462 156 A N 0.074 122.889 122.820 -0.008 0.000 2.119 156 A HA 0.162 4.480 4.320 -0.003 0.000 0.217 156 A C 1.763 179.340 177.584 -0.013 0.000 1.153 156 A CA 1.067 53.099 52.037 -0.007 0.000 0.692 156 A CB -0.136 18.862 19.000 -0.005 0.000 0.799 156 A HN 0.384 nan 8.150 nan 0.000 0.458 157 G N -1.248 107.541 108.800 -0.017 0.000 2.151 157 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.156 157 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.156 157 G C -0.085 174.799 174.900 -0.027 0.000 1.017 157 G CA -0.066 45.023 45.100 -0.019 0.000 0.686 157 G HN 0.408 nan 8.290 nan 0.000 0.503 158 I N 2.244 122.793 120.570 -0.036 0.000 2.313 158 I HA 0.333 4.501 4.170 -0.003 0.000 0.286 158 I C 0.000 176.089 176.117 -0.046 0.000 1.091 158 I CA -0.837 60.431 61.300 -0.053 0.000 1.216 158 I CB 0.578 38.533 38.000 -0.075 0.000 1.434 158 I HN -0.073 nan 8.210 nan 0.000 0.487 159 I N 5.356 125.902 120.570 -0.041 0.000 2.331 159 I HA 0.357 4.525 4.170 -0.003 0.000 0.292 159 I C 0.757 176.849 176.117 -0.041 0.000 0.998 159 I CA -0.115 61.162 61.300 -0.038 0.000 1.267 159 I CB 1.317 39.297 38.000 -0.032 0.000 1.386 159 I HN 0.488 nan 8.210 nan 0.000 0.476 160 T N 1.434 115.958 114.554 -0.049 0.000 2.883 160 T HA 0.455 4.804 4.350 -0.003 0.000 0.284 160 T C 0.083 174.737 174.700 -0.077 0.000 1.041 160 T CA -0.831 61.234 62.100 -0.058 0.000 1.007 160 T CB 1.769 70.597 68.868 -0.068 0.000 1.220 160 T HN 0.366 nan 8.240 nan 0.000 0.552 161 D N 0.632 120.978 120.400 -0.088 0.000 2.278 161 D HA 0.001 4.640 4.640 -0.003 0.000 0.234 161 D C 0.977 177.152 176.300 -0.209 0.000 1.344 161 D CA 0.103 54.032 54.000 -0.119 0.000 0.892 161 D CB 0.266 40.996 40.800 -0.115 0.000 1.204 161 D HN 0.603 nan 8.370 nan 0.000 0.489 162 N N 0.691 119.254 118.700 -0.229 0.000 2.268 162 N HA -0.071 4.667 4.740 -0.003 0.000 0.204 162 N C -0.106 175.061 175.510 -0.572 0.000 1.124 162 N CA -0.101 52.718 53.050 -0.386 0.000 0.838 162 N CB 0.053 38.447 38.487 -0.155 0.000 0.994 162 N HN 0.203 nan 8.380 nan 0.000 0.489 163 N N 1.230 119.694 118.700 -0.395 0.000 2.868 163 N HA 0.090 4.828 4.740 -0.003 0.000 0.252 163 N C -0.865 174.530 175.510 -0.192 0.000 1.130 163 N CA -0.388 52.529 53.050 -0.222 0.000 1.026 163 N CB -0.353 38.075 38.487 -0.099 0.000 1.335 163 N HN -0.070 nan 8.380 nan 0.000 0.516 164 F N 1.274 121.228 119.950 0.007 0.000 2.563 164 F HA 0.232 4.757 4.527 -0.003 0.000 0.363 164 F C 2.007 177.813 175.800 0.010 0.000 1.123 164 F CA 1.254 59.257 58.000 0.003 0.000 1.307 164 F CB 0.679 39.679 39.000 0.001 0.000 1.115 164 F HN 0.572 nan 8.300 nan 0.000 0.592 165 G N 1.233 110.149 108.800 0.194 0.000 2.317 165 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.227 165 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.227 165 G C 0.547 175.500 174.900 0.087 0.000 1.042 165 G CA 0.212 45.392 45.100 0.133 0.000 0.623 165 G HN 0.805 nan 8.290 nan 0.000 0.509 166 S N 0.350 116.083 115.700 0.055 0.000 2.593 166 S HA 0.668 5.136 4.470 -0.003 0.000 0.178 166 S C 0.267 174.867 174.600 0.000 0.000 1.114 166 S CA 0.903 59.124 58.200 0.035 0.000 1.199 166 S CB -0.376 62.852 63.200 0.047 0.000 1.564 166 S HN 1.708 nan 8.310 nan 0.000 0.407 167 A N 1.654 124.460 122.820 -0.024 0.000 2.462 167 A HA 0.721 5.039 4.320 -0.003 0.000 0.243 167 A C 0.738 178.316 177.584 -0.009 0.000 1.076 167 A CA -0.048 51.956 52.037 -0.054 0.000 0.773 167 A CB 0.151 19.094 19.000 -0.094 0.000 1.010 167 A HN 0.859 nan 8.150 nan 0.000 0.493 168 R N 1.456 121.944 120.500 -0.019 0.000 2.368 168 R HA 0.575 4.913 4.340 -0.003 0.000 0.302 168 R C -0.410 175.897 176.300 0.011 0.000 1.002 168 R CA -0.289 55.818 56.100 0.012 0.000 0.929 168 R CB 0.233 30.530 30.300 -0.005 0.000 1.073 168 R HN 1.092 nan 8.270 nan 0.000 0.464 169 V N 3.275 123.217 119.914 0.047 0.000 2.470 169 V HA 0.122 4.240 4.120 -0.003 0.000 0.276 169 V C 0.927 177.019 176.094 -0.003 0.000 1.040 169 V CA -0.272 62.034 62.300 0.010 0.000 1.008 169 V CB 0.852 32.674 31.823 -0.003 0.000 0.990 169 V HN 1.015 nan 8.190 nan 0.000 0.477 170 K N 3.469 123.859 120.400 -0.017 0.000 2.044 170 K HA 0.224 4.542 4.320 -0.003 0.000 0.204 170 K C 0.488 177.083 176.600 -0.008 0.000 1.045 170 K CA 0.849 57.128 56.287 -0.015 0.000 0.951 170 K CB 0.178 32.666 32.500 -0.021 0.000 0.738 170 K HN 0.564 nan 8.250 nan 0.000 0.443 171 R N 0.317 120.810 120.500 -0.011 0.000 2.626 171 R HA 0.381 4.720 4.340 -0.003 0.000 0.274 171 R C -1.375 174.922 176.300 -0.004 0.000 1.031 171 R CA -0.530 55.569 56.100 -0.002 0.000 0.898 171 R CB 1.737 32.034 30.300 -0.005 0.000 1.222 171 R HN -0.043 nan 8.270 nan 0.000 0.455 172 L N 2.369 123.600 121.223 0.013 0.000 2.272 172 L HA 0.360 4.698 4.340 -0.003 0.000 0.289 172 L C 0.289 177.163 176.870 0.007 0.000 1.032 172 L CA -0.079 54.769 54.840 0.012 0.000 0.810 172 L CB 1.512 43.602 42.059 0.052 0.000 1.205 172 L HN 0.677 nan 8.230 nan 0.000 0.422 173 E N 2.352 122.548 120.200 -0.005 0.000 2.609 173 E HA 0.058 4.406 4.350 -0.003 0.000 0.208 173 E C 1.115 177.710 176.600 -0.010 0.000 1.013 173 E CA -0.178 56.217 56.400 -0.008 0.000 1.093 173 E CB 0.928 30.620 29.700 -0.012 0.000 1.129 173 E HN 0.501 nan 8.360 nan 0.000 0.450 174 V N 1.113 121.023 119.914 -0.007 0.000 2.295 174 V HA -0.306 3.813 4.120 -0.003 0.000 0.246 174 V C 2.166 178.254 176.094 -0.010 0.000 1.049 174 V CA 1.801 64.097 62.300 -0.007 0.000 1.024 174 V CB -0.219 31.603 31.823 -0.001 0.000 0.648 174 V HN 0.314 nan 8.190 nan 0.000 0.447 175 K N -0.126 120.265 120.400 -0.015 0.000 2.032 175 K HA -0.250 4.069 4.320 -0.003 0.000 0.209 175 K C 2.144 178.735 176.600 -0.014 0.000 1.048 175 K CA 2.015 58.291 56.287 -0.019 0.000 0.927 175 K CB -0.244 32.240 32.500 -0.026 0.000 0.712 175 K HN 0.493 nan 8.250 nan 0.000 0.441 176 E N 0.112 120.304 120.200 -0.013 0.000 2.110 176 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 176 E C 2.010 178.604 176.600 -0.010 0.000 0.988 176 E CA 1.116 57.509 56.400 -0.012 0.000 0.804 176 E CB 0.128 29.821 29.700 -0.012 0.000 0.745 176 E HN 0.173 nan 8.360 nan 0.000 0.458 177 R N -0.304 120.190 120.500 -0.009 0.000 2.105 177 R HA 0.154 4.493 4.340 -0.003 0.000 0.214 177 R C 2.352 178.649 176.300 -0.005 0.000 1.091 177 R CA 0.636 56.731 56.100 -0.007 0.000 1.007 177 R CB -0.340 29.955 30.300 -0.007 0.000 0.912 177 R HN 0.235 nan 8.270 nan 0.000 0.450 178 L N 0.317 121.537 121.223 -0.005 0.000 2.168 178 L HA 0.008 4.347 4.340 -0.003 0.000 0.203 178 L C 2.287 179.155 176.870 -0.003 0.000 1.078 178 L CA 0.210 55.049 54.840 -0.002 0.000 0.780 178 L CB -0.411 41.648 42.059 0.000 0.000 0.939 178 L HN 0.004 nan 8.230 nan 0.000 0.451 179 L N 0.814 122.033 121.223 -0.006 0.000 2.079 179 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 179 L C -0.409 176.458 176.870 -0.006 0.000 1.081 179 L CA 2.215 57.050 54.840 -0.007 0.000 0.752 179 L CB -1.371 40.681 42.059 -0.011 0.000 0.896 179 L HN 0.107 nan 8.230 nan 0.000 0.433 180 P HA -0.128 nan 4.420 nan 0.000 0.217 180 P C 1.811 179.108 177.300 -0.004 0.000 1.150 180 P CA 1.025 64.122 63.100 -0.005 0.000 0.832 180 P CB 0.058 31.755 31.700 -0.006 0.000 0.787 181 L N -1.644 119.577 121.223 -0.003 0.000 2.141 181 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 181 L C 2.366 179.235 176.870 -0.001 0.000 1.094 181 L CA 1.545 56.385 54.840 -0.002 0.000 0.763 181 L CB -1.528 40.530 42.059 -0.000 0.000 0.908 181 L HN -0.060 nan 8.230 nan 0.000 0.437 182 L N -1.260 119.963 121.223 -0.001 0.000 2.095 182 L HA -0.144 4.194 4.340 -0.003 0.000 0.204 182 L C 2.214 179.083 176.870 -0.001 0.000 1.080 182 L CA 0.674 55.514 54.840 0.000 0.000 0.759 182 L CB -0.318 41.742 42.059 0.001 0.000 0.914 182 L HN 0.056 nan 8.230 nan 0.000 0.439 183 K N 0.260 120.658 120.400 -0.003 0.000 2.520 183 K HA -0.142 4.177 4.320 -0.003 0.000 0.197 183 K C 1.329 177.927 176.600 -0.004 0.000 1.043 183 K CA 0.917 57.202 56.287 -0.004 0.000 0.944 183 K CB -0.000 32.497 32.500 -0.005 0.000 0.770 183 K HN 0.330 nan 8.250 nan 0.000 0.480 184 E N -2.069 118.129 120.200 -0.003 0.000 2.526 184 E HA 0.160 4.508 4.350 -0.003 0.000 0.208 184 E C 0.739 177.337 176.600 -0.004 0.000 0.997 184 E CA 0.346 56.744 56.400 -0.004 0.000 0.961 184 E CB 0.954 30.652 29.700 -0.004 0.000 1.030 184 E HN 0.344 nan 8.360 nan 0.000 0.483 185 G N 1.491 110.289 108.800 -0.003 0.000 2.232 185 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.226 185 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.226 185 G C 0.258 175.156 174.900 -0.003 0.000 0.996 185 G CA -0.262 44.836 45.100 -0.003 0.000 0.626 185 G HN 0.141 nan 8.290 nan 0.000 0.509 186 I N 2.170 122.739 120.570 -0.003 0.000 2.618 186 I HA 0.257 4.426 4.170 -0.003 0.000 0.284 186 I C 0.987 177.104 176.117 0.000 0.000 1.146 186 I CA 0.119 61.417 61.300 -0.003 0.000 1.425 186 I CB 0.791 38.789 38.000 -0.002 0.000 1.383 186 I HN 0.119 nan 8.210 nan 0.000 0.562 187 I N 9.026 129.595 120.570 -0.001 0.000 2.291 187 I HA 0.225 4.393 4.170 -0.003 0.000 0.292 187 I C -2.163 173.959 176.117 0.008 0.000 1.064 187 I CA -1.778 59.525 61.300 0.005 0.000 1.269 187 I CB 0.251 38.251 38.000 0.000 0.000 1.418 187 I HN 0.296 nan 8.210 nan 0.000 0.485 188 P HA 0.055 nan 4.420 nan 0.000 0.282 188 P C -0.425 176.891 177.300 0.026 0.000 1.262 188 P CA -0.195 62.914 63.100 0.015 0.000 0.773 188 P CB 1.229 32.938 31.700 0.015 0.000 0.879 189 V N 5.526 125.454 119.914 0.024 0.000 2.318 189 V HA 0.323 4.442 4.120 -0.003 0.000 0.271 189 V C -0.621 175.497 176.094 0.040 0.000 1.030 189 V CA -0.605 61.718 62.300 0.038 0.000 0.844 189 V CB 0.771 32.611 31.823 0.028 0.000 1.015 189 V HN 0.141 nan 8.190 nan 0.000 0.460 190 V N 6.225 126.170 119.914 0.051 0.000 2.481 190 V HA 0.401 4.519 4.120 -0.003 0.000 0.286 190 V C 0.894 177.024 176.094 0.060 0.000 1.042 190 V CA 0.064 62.391 62.300 0.044 0.000 0.928 190 V CB 1.940 33.785 31.823 0.037 0.000 0.986 190 V HN 1.046 nan 8.190 nan 0.000 0.462 191 T N 2.361 116.947 114.554 0.053 0.000 2.853 191 T HA 0.415 4.764 4.350 -0.003 0.000 0.298 191 T C 0.552 175.306 174.700 0.090 0.000 0.978 191 T CA -0.079 62.065 62.100 0.074 0.000 1.152 191 T CB 0.810 69.712 68.868 0.057 0.000 0.914 191 T HN 0.919 nan 8.240 nan 0.000 0.539 192 G N 1.532 110.411 108.800 0.131 0.000 2.580 192 G HA2 0.457 4.415 3.960 -0.003 0.000 0.278 192 G HA3 0.457 4.415 3.960 -0.003 0.000 0.278 192 G C 0.024 175.081 174.900 0.260 0.000 1.212 192 G CA -0.600 44.595 45.100 0.159 0.000 0.939 192 G HN 1.323 nan 8.290 nan 0.000 0.513 193 F N -1.654 118.323 119.950 0.044 0.000 2.590 193 F HA -0.225 4.301 4.527 -0.003 0.000 0.471 193 F C 0.113 175.945 175.800 0.053 0.000 0.551 193 F CA 1.301 59.333 58.000 0.054 0.000 1.228 193 F CB -1.786 37.245 39.000 0.051 0.000 1.862 193 F HN 0.702 nan 8.300 nan 0.000 0.271 194 I N -0.536 119.960 120.570 -0.123 0.000 2.689 194 I HA 0.908 5.076 4.170 -0.003 0.000 0.299 194 I C 0.293 176.351 176.117 -0.098 0.000 1.059 194 I CA -0.252 60.928 61.300 -0.201 0.000 1.055 194 I CB 1.863 39.783 38.000 -0.134 0.000 1.243 194 I HN 0.250 nan 8.210 nan 0.000 0.425 195 G N 2.188 110.933 108.800 -0.092 0.000 2.949 195 G HA2 0.682 4.641 3.960 -0.003 0.000 0.285 195 G HA3 0.682 4.641 3.960 -0.003 0.000 0.285 195 G C -1.513 173.373 174.900 -0.023 0.000 1.395 195 G CA -0.613 44.455 45.100 -0.054 0.000 0.901 195 G HN 0.690 nan 8.290 nan 0.000 0.519 196 T N -0.883 113.660 114.554 -0.017 0.000 2.916 196 T HA 0.690 5.038 4.350 -0.003 0.000 0.292 196 T C -0.316 174.376 174.700 -0.012 0.000 1.064 196 T CA -0.250 61.855 62.100 0.008 0.000 1.011 196 T CB 1.620 70.493 68.868 0.007 0.000 1.152 196 T HN 0.517 nan 8.240 nan 0.000 0.510 197 T N 2.177 116.734 114.554 0.005 0.000 2.934 197 T HA 0.284 4.633 4.350 -0.003 0.000 0.283 197 T C 1.395 176.061 174.700 -0.056 0.000 1.005 197 T CA -0.727 61.357 62.100 -0.025 0.000 1.041 197 T CB 1.273 70.148 68.868 0.012 0.000 1.042 197 T HN 0.661 nan 8.240 nan 0.000 0.505 198 E N 1.526 121.690 120.200 -0.060 0.000 2.095 198 E HA -0.247 4.101 4.350 -0.003 0.000 0.212 198 E C 1.589 178.116 176.600 -0.123 0.000 1.044 198 E CA 1.632 57.988 56.400 -0.073 0.000 0.857 198 E CB -0.051 29.615 29.700 -0.056 0.000 0.764 198 E HN 0.731 nan 8.360 nan 0.000 0.462 199 E N 0.523 120.612 120.200 -0.185 0.000 2.357 199 E HA -0.018 4.331 4.350 -0.003 0.000 0.194 199 E C 1.044 177.323 176.600 -0.535 0.000 1.177 199 E CA 0.728 56.923 56.400 -0.341 0.000 0.998 199 E CB 0.128 29.595 29.700 -0.388 0.000 1.106 199 E HN 0.461 nan 8.360 nan 0.000 0.470 200 G N 0.689 109.309 108.800 -0.301 0.000 2.225 200 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.254 200 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.254 200 G C -0.129 174.720 174.900 -0.084 0.000 0.988 200 G CA 0.217 45.196 45.100 -0.202 0.000 0.625 200 G HN 0.318 nan 8.290 nan 0.000 0.527 201 Y N 0.244 120.573 120.300 0.048 0.000 2.511 201 Y HA 0.547 5.095 4.550 -0.003 0.000 0.332 201 Y C 1.143 177.126 175.900 0.139 0.000 1.177 201 Y CA -1.329 56.833 58.100 0.104 0.000 1.422 201 Y CB 0.321 38.915 38.460 0.223 0.000 1.271 201 Y HN 0.179 nan 8.280 nan 0.000 0.550 202 I N 3.375 124.142 120.570 0.329 0.000 2.441 202 I HA 0.207 4.376 4.170 -0.003 0.000 0.287 202 I C 0.340 176.630 176.117 0.288 0.000 1.049 202 I CA 0.386 61.831 61.300 0.241 0.000 1.381 202 I CB 0.591 38.740 38.000 0.248 0.000 1.409 202 I HN 0.785 nan 8.210 nan 0.000 0.523 203 T N 1.595 116.237 114.554 0.146 0.000 2.906 203 T HA 0.735 5.084 4.350 -0.003 0.000 0.295 203 T C -0.269 174.382 174.700 -0.081 0.000 1.061 203 T CA -0.744 61.419 62.100 0.105 0.000 1.000 203 T CB 1.577 70.435 68.868 -0.017 0.000 1.103 203 T HN 0.586 nan 8.240 nan 0.000 0.486 204 T N 0.047 114.510 114.554 -0.152 0.000 2.945 204 T HA 0.601 4.949 4.350 -0.003 0.000 0.286 204 T C 0.652 175.156 174.700 -0.327 0.000 1.025 204 T CA -1.142 60.653 62.100 -0.507 0.000 1.039 204 T CB 0.986 69.436 68.868 -0.696 0.000 1.068 204 T HN 0.598 nan 8.240 nan 0.000 0.497 205 L N 1.198 122.185 121.223 -0.392 0.000 2.818 205 L HA 0.432 4.770 4.340 -0.003 0.000 0.243 205 L C 1.473 178.398 176.870 0.092 0.000 1.185 205 L CA -0.182 54.635 54.840 -0.037 0.000 0.988 205 L CB -0.898 41.224 42.059 0.106 0.000 1.292 205 L HN 1.246 nan 8.230 nan 0.000 0.519 206 G N 1.281 110.176 108.800 0.158 0.000 2.698 206 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.233 206 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.233 206 G C -0.201 174.857 174.900 0.262 0.000 1.352 206 G CA -0.480 44.759 45.100 0.231 0.000 0.879 206 G HN 0.337 nan 8.290 nan 0.000 0.567 207 R N 0.723 121.287 120.500 0.107 0.000 2.491 207 R HA 0.444 4.782 4.340 -0.003 0.000 0.283 207 R C 1.601 177.822 176.300 -0.130 0.000 1.072 207 R CA 1.419 57.513 56.100 -0.010 0.000 1.048 207 R CB -0.109 30.156 30.300 -0.059 0.000 0.983 207 R HN 2.464 nan 8.270 nan 0.000 0.450 208 G N 2.408 111.064 108.800 -0.240 0.000 2.159 208 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.256 208 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.256 208 G C 0.827 175.642 174.900 -0.142 0.000 0.977 208 G CA 0.390 45.184 45.100 -0.510 0.000 0.652 208 G HN 0.873 nan 8.290 nan 0.000 0.531 209 G N 0.402 109.261 108.800 0.098 0.000 2.476 209 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.218 209 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.218 209 G C 1.929 176.995 174.900 0.276 0.000 1.164 209 G CA 2.084 47.374 45.100 0.317 0.000 0.768 209 G HN 0.790 nan 8.290 nan 0.000 0.560 210 S N 0.616 116.444 115.700 0.214 0.000 2.368 210 S HA -0.094 4.374 4.470 -0.003 0.000 0.225 210 S C 2.067 176.747 174.600 0.132 0.000 1.030 210 S CA 1.454 59.754 58.200 0.168 0.000 0.999 210 S CB -0.288 62.990 63.200 0.130 0.000 0.844 210 S HN 0.377 nan 8.310 nan 0.000 0.459 211 D N -0.136 120.333 120.400 0.115 0.000 2.178 211 D HA -0.080 4.558 4.640 -0.003 0.000 0.201 211 D C 1.529 177.935 176.300 0.177 0.000 0.980 211 D CA 0.776 54.855 54.000 0.132 0.000 0.842 211 D CB -0.286 40.612 40.800 0.164 0.000 0.948 211 D HN 0.394 nan 8.370 nan 0.000 0.472 212 Y N 1.751 122.062 120.300 0.018 0.000 2.200 212 Y HA -0.172 4.377 4.550 -0.003 0.000 0.290 212 Y C 2.321 178.236 175.900 0.026 0.000 1.137 212 Y CA 1.112 59.220 58.100 0.013 0.000 1.163 212 Y CB -0.460 37.997 38.460 -0.004 0.000 0.988 212 Y HN -0.115 nan 8.280 nan 0.000 0.518 213 S N 0.536 116.236 115.700 0.001 0.000 2.368 213 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 213 S C 2.347 176.920 174.600 -0.044 0.000 1.030 213 S CA 1.119 59.268 58.200 -0.085 0.000 0.999 213 S CB -0.949 62.255 63.200 0.007 0.000 0.844 213 S HN 0.579 nan 8.310 nan 0.000 0.459 214 A N 1.882 124.717 122.820 0.024 0.000 1.908 214 A HA 0.060 4.378 4.320 -0.003 0.000 0.218 214 A C 2.410 180.014 177.584 0.034 0.000 1.181 214 A CA 1.821 53.881 52.037 0.037 0.000 0.627 214 A CB -1.202 17.831 19.000 0.056 0.000 0.818 214 A HN 0.552 nan 8.150 nan 0.000 0.445 215 A N -0.358 122.487 122.820 0.042 0.000 1.898 215 A HA -0.006 4.313 4.320 -0.003 0.000 0.216 215 A C 2.183 179.780 177.584 0.021 0.000 1.181 215 A CA 1.478 53.550 52.037 0.058 0.000 0.620 215 A CB -0.610 18.461 19.000 0.119 0.000 0.819 215 A HN 0.470 nan 8.150 nan 0.000 0.442 216 L N -0.647 120.510 121.223 -0.111 0.000 2.017 216 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 216 L C 2.505 179.385 176.870 0.017 0.000 1.073 216 L CA 1.324 56.094 54.840 -0.115 0.000 0.745 216 L CB -0.543 41.324 42.059 -0.320 0.000 0.894 216 L HN 0.358 nan 8.230 nan 0.000 0.432 217 I N -0.149 120.415 120.570 -0.010 0.000 2.179 217 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 217 I C 2.659 178.798 176.117 0.037 0.000 1.088 217 I CA 1.530 62.838 61.300 0.013 0.000 1.357 217 I CB -0.883 37.121 38.000 0.007 0.000 1.051 217 I HN 0.287 nan 8.210 nan 0.000 0.409 218 G N -0.158 108.673 108.800 0.051 0.000 2.440 218 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.218 218 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.218 218 G C 1.650 176.595 174.900 0.076 0.000 1.154 218 G CA 0.978 46.114 45.100 0.060 0.000 0.767 218 G HN 0.397 nan 8.290 nan 0.000 0.552 219 Y N 1.815 122.102 120.300 -0.022 0.000 2.163 219 Y HA 0.034 4.583 4.550 -0.003 0.000 0.288 219 Y C 2.769 178.654 175.900 -0.025 0.000 1.136 219 Y CA 1.649 59.735 58.100 -0.024 0.000 1.147 219 Y CB -0.508 37.933 38.460 -0.031 0.000 0.987 219 Y HN 0.121 nan 8.280 nan 0.000 0.509 220 G N 0.397 109.217 108.800 0.034 0.000 2.433 220 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 220 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 220 G C 1.492 176.336 174.900 -0.092 0.000 1.186 220 G CA 1.201 46.274 45.100 -0.045 0.000 0.779 220 G HN 0.431 nan 8.290 nan 0.000 0.543 221 L N 0.330 121.522 121.223 -0.051 0.000 2.622 221 L HA 0.091 4.429 4.340 -0.003 0.000 0.233 221 L C 0.684 177.514 176.870 -0.066 0.000 1.156 221 L CA 0.166 54.978 54.840 -0.047 0.000 0.866 221 L CB -0.363 41.685 42.059 -0.019 0.000 0.980 221 L HN 0.146 nan 8.230 nan 0.000 0.448 222 D N 1.258 121.594 120.400 -0.108 0.000 2.803 222 D HA -0.163 4.475 4.640 -0.003 0.000 0.233 222 D C 0.394 176.665 176.300 -0.049 0.000 1.182 222 D CA 0.686 54.619 54.000 -0.112 0.000 0.726 222 D CB -0.216 40.507 40.800 -0.128 0.000 0.987 222 D HN 0.357 nan 8.370 nan 0.000 0.412 223 A N 1.230 124.037 122.820 -0.021 0.000 2.327 223 A HA 0.262 4.581 4.320 -0.003 0.000 0.255 223 A C 1.273 178.863 177.584 0.011 0.000 1.099 223 A CA 0.054 52.093 52.037 0.003 0.000 0.801 223 A CB 0.479 19.491 19.000 0.019 0.000 1.062 223 A HN 0.244 nan 8.150 nan 0.000 0.496 224 D N -0.871 119.539 120.400 0.017 0.000 2.249 224 D HA 0.198 4.837 4.640 -0.003 0.000 0.205 224 D C 0.205 176.523 176.300 0.030 0.000 0.962 224 D CA 1.266 55.278 54.000 0.020 0.000 0.860 224 D CB 0.178 40.989 40.800 0.017 0.000 0.955 224 D HN 0.426 nan 8.370 nan 0.000 0.505 225 I N -0.291 120.299 120.570 0.034 0.000 2.828 225 I HA 0.233 4.401 4.170 -0.003 0.000 0.295 225 I C -1.817 174.323 176.117 0.039 0.000 1.459 225 I CA -0.683 60.638 61.300 0.035 0.000 1.015 225 I CB 2.135 40.150 38.000 0.024 0.000 1.345 225 I HN -0.345 nan 8.210 nan 0.000 0.449 226 I N 5.738 126.330 120.570 0.036 0.000 2.382 226 I HA 0.362 4.530 4.170 -0.003 0.000 0.286 226 I C -0.727 175.387 176.117 -0.006 0.000 1.002 226 I CA -0.383 60.936 61.300 0.032 0.000 1.135 226 I CB 1.687 39.718 38.000 0.050 0.000 1.288 226 I HN 0.415 nan 8.210 nan 0.000 0.448 227 E N 6.779 126.974 120.200 -0.009 0.000 2.109 227 E HA 0.375 4.724 4.350 -0.003 0.000 0.278 227 E C -0.702 175.825 176.600 -0.121 0.000 0.954 227 E CA -0.660 55.679 56.400 -0.102 0.000 0.779 227 E CB 1.797 31.491 29.700 -0.009 0.000 1.093 227 E HN 0.376 nan 8.360 nan 0.000 0.401 228 I N 3.677 124.136 120.570 -0.186 0.000 2.269 228 I HA 0.111 4.280 4.170 -0.003 0.000 0.293 228 I C -0.482 175.504 176.117 -0.219 0.000 1.106 228 I CA -0.371 60.850 61.300 -0.132 0.000 1.248 228 I CB -0.474 37.488 38.000 -0.062 0.000 1.444 228 I HN 0.469 nan 8.210 nan 0.000 0.497 229 W N 5.937 127.072 121.300 -0.275 0.000 2.387 229 W HA 0.350 5.009 4.660 -0.003 0.000 0.310 229 W C 1.047 177.546 176.519 -0.033 0.000 1.181 229 W CA 0.108 57.330 57.345 -0.204 0.000 1.333 229 W CB 1.048 30.242 29.460 -0.443 0.000 1.286 229 W HN 0.411 nan 8.180 nan 0.000 0.455 230 T N 0.870 115.544 114.554 0.200 0.000 2.633 230 T HA 0.153 4.502 4.350 -0.003 0.000 0.262 230 T C 0.583 175.470 174.700 0.311 0.000 0.920 230 T CA -0.419 61.810 62.100 0.215 0.000 1.062 230 T CB 1.042 69.980 68.868 0.117 0.000 1.390 230 T HN 0.447 nan 8.240 nan 0.000 0.549 231 D N 0.452 121.039 120.400 0.311 0.000 2.369 231 D HA 0.146 4.784 4.640 -0.003 0.000 0.211 231 D C 0.641 177.093 176.300 0.254 0.000 1.077 231 D CA 0.017 54.264 54.000 0.413 0.000 0.842 231 D CB -0.401 40.588 40.800 0.315 0.000 0.947 231 D HN 0.395 nan 8.370 nan 0.000 0.509 232 V N -3.059 116.967 119.914 0.186 0.000 2.919 232 V HA 0.570 4.688 4.120 -0.003 0.000 0.316 232 V C 0.384 176.526 176.094 0.080 0.000 1.077 232 V CA -0.965 61.435 62.300 0.166 0.000 0.977 232 V CB 1.739 33.682 31.823 0.200 0.000 1.039 232 V HN -0.107 nan 8.190 nan 0.000 0.441 233 S N 2.658 118.378 115.700 0.034 0.000 3.864 233 S HA 0.541 5.009 4.470 -0.003 0.000 0.202 233 S C 0.817 175.258 174.600 -0.264 0.000 1.402 233 S CA 0.642 58.784 58.200 -0.097 0.000 1.072 233 S CB -1.273 61.887 63.200 -0.066 0.000 1.383 233 S HN 1.971 nan 8.310 nan 0.000 0.458 234 G N 0.523 109.198 108.800 -0.208 0.000 2.632 234 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.224 234 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.224 234 G C -0.507 174.240 174.900 -0.254 0.000 1.341 234 G CA -0.625 44.336 45.100 -0.232 0.000 0.880 234 G HN 0.497 nan 8.290 nan 0.000 0.566 235 V N 1.062 120.846 119.914 -0.217 0.000 2.498 235 V HA 0.513 4.632 4.120 -0.003 0.000 0.279 235 V C 0.173 176.151 176.094 -0.194 0.000 1.048 235 V CA -0.322 61.893 62.300 -0.140 0.000 0.967 235 V CB 0.798 32.572 31.823 -0.083 0.000 0.988 235 V HN 0.561 nan 8.190 nan 0.000 0.473 236 Y N 2.147 122.451 120.300 0.007 0.000 2.316 236 Y HA 0.217 4.766 4.550 -0.003 0.000 0.324 236 Y C 2.025 177.955 175.900 0.050 0.000 1.267 236 Y CA 0.064 58.181 58.100 0.029 0.000 1.311 236 Y CB 1.147 39.624 38.460 0.029 0.000 1.267 236 Y HN 0.798 nan 8.280 nan 0.000 0.516 237 T N -2.907 111.805 114.554 0.263 0.000 2.977 237 T HA -0.016 4.332 4.350 -0.003 0.000 0.271 237 T C 0.566 175.405 174.700 0.232 0.000 1.105 237 T CA 1.347 63.573 62.100 0.211 0.000 1.116 237 T CB -0.207 68.803 68.868 0.237 0.000 0.878 237 T HN 0.636 nan 8.240 nan 0.000 0.509 238 T N 0.081 114.772 114.554 0.228 0.000 2.770 238 T HA 0.270 4.618 4.350 -0.003 0.000 0.323 238 T C -2.301 172.443 174.700 0.073 0.000 1.683 238 T CA -0.844 61.346 62.100 0.151 0.000 1.024 238 T CB 1.512 70.484 68.868 0.173 0.000 1.557 238 T HN 0.102 nan 8.240 nan 0.000 0.494 239 D N 2.904 123.324 120.400 0.032 0.000 2.412 239 D HA 0.191 4.829 4.640 -0.003 0.000 0.257 239 D C -1.031 175.205 176.300 -0.107 0.000 1.217 239 D CA -1.580 52.407 54.000 -0.022 0.000 0.897 239 D CB 1.383 42.181 40.800 -0.004 0.000 1.132 239 D HN 0.203 nan 8.370 nan 0.000 0.493 240 P HA -0.146 nan 4.420 nan 0.000 0.226 240 P C 1.184 178.383 177.300 -0.168 0.000 1.153 240 P CA 0.910 63.853 63.100 -0.262 0.000 0.777 240 P CB 0.004 31.434 31.700 -0.451 0.000 0.794 241 R N 0.241 120.667 120.500 -0.123 0.000 2.285 241 R HA 0.025 4.364 4.340 -0.003 0.000 0.213 241 R C 2.196 178.454 176.300 -0.070 0.000 1.068 241 R CA 1.144 57.194 56.100 -0.083 0.000 1.004 241 R CB -1.735 28.531 30.300 -0.058 0.000 0.873 241 R HN 0.296 nan 8.270 nan 0.000 0.467 242 L N -1.544 119.633 121.223 -0.078 0.000 2.445 242 L HA 0.297 4.635 4.340 -0.003 0.000 0.207 242 L C -0.112 176.705 176.870 -0.089 0.000 1.053 242 L CA 0.216 55.017 54.840 -0.064 0.000 0.841 242 L CB 0.868 42.900 42.059 -0.045 0.000 1.074 242 L HN 0.059 nan 8.230 nan 0.000 0.479 243 V N 1.263 121.094 119.914 -0.139 0.000 2.349 243 V HA 0.229 4.348 4.120 -0.003 0.000 0.284 243 V C -1.797 174.177 176.094 -0.201 0.000 1.014 243 V CA -0.918 61.260 62.300 -0.204 0.000 0.826 243 V CB 1.509 33.099 31.823 -0.389 0.000 1.009 243 V HN -0.031 nan 8.190 nan 0.000 0.431 244 P HA -0.074 nan 4.420 nan 0.000 0.221 244 P C 1.369 178.602 177.300 -0.111 0.000 1.150 244 P CA 1.070 64.097 63.100 -0.122 0.000 0.800 244 P CB 0.088 31.740 31.700 -0.081 0.000 0.787 245 T N -3.671 110.818 114.554 -0.108 0.000 3.272 245 T HA 0.465 4.814 4.350 -0.003 0.000 0.250 245 T C 0.767 175.453 174.700 -0.023 0.000 1.082 245 T CA -0.458 61.613 62.100 -0.048 0.000 0.968 245 T CB -0.857 68.003 68.868 -0.013 0.000 1.015 245 T HN 0.013 nan 8.240 nan 0.000 0.563 246 A N 0.990 123.754 122.820 -0.093 0.000 2.445 246 A HA 0.701 5.020 4.320 -0.003 0.000 0.242 246 A C 0.734 178.452 177.584 0.223 0.000 1.075 246 A CA -0.326 51.736 52.037 0.040 0.000 0.777 246 A CB 0.005 18.977 19.000 -0.047 0.000 1.013 246 A HN 0.989 nan 8.150 nan 0.000 0.493 247 R N 0.182 120.885 120.500 0.339 0.000 2.854 247 R HA 0.822 5.160 4.340 -0.003 0.000 0.271 247 R C 0.337 176.765 176.300 0.213 0.000 0.994 247 R CA -0.009 56.271 56.100 0.299 0.000 0.945 247 R CB -0.026 30.372 30.300 0.162 0.000 1.194 247 R HN 2.004 nan 8.270 nan 0.000 0.476 248 R N 0.971 121.448 120.500 -0.039 0.000 2.623 248 R HA 0.501 4.839 4.340 -0.003 0.000 0.271 248 R C 0.299 176.534 176.300 -0.110 0.000 1.043 248 R CA 0.342 56.280 56.100 -0.269 0.000 1.083 248 R CB -0.644 29.481 30.300 -0.291 0.000 0.974 248 R HN 0.664 nan 8.270 nan 0.000 0.436 249 I N 4.669 125.168 120.570 -0.119 0.000 2.337 249 I HA 0.201 4.369 4.170 -0.003 0.000 0.291 249 I C -1.453 174.607 176.117 -0.094 0.000 1.046 249 I CA -1.895 59.361 61.300 -0.073 0.000 1.324 249 I CB 2.020 39.986 38.000 -0.056 0.000 1.409 249 I HN 0.566 nan 8.210 nan 0.000 0.494 250 P HA -0.064 nan 4.420 nan 0.000 0.216 250 P C -0.390 176.859 177.300 -0.086 0.000 1.153 250 P CA 1.287 64.340 63.100 -0.078 0.000 0.844 250 P CB 0.254 31.921 31.700 -0.056 0.000 0.787 251 K N -0.669 119.684 120.400 -0.079 0.000 2.507 251 K HA 0.503 4.822 4.320 -0.003 0.000 0.251 251 K C -1.472 175.072 176.600 -0.093 0.000 0.943 251 K CA -0.783 55.449 56.287 -0.091 0.000 0.794 251 K CB 2.060 34.512 32.500 -0.080 0.000 1.188 251 K HN -0.190 nan 8.250 nan 0.000 0.428 252 L N 1.794 122.945 121.223 -0.120 0.000 2.362 252 L HA 0.423 4.762 4.340 -0.003 0.000 0.271 252 L C -0.348 176.421 176.870 -0.169 0.000 1.002 252 L CA -0.262 54.509 54.840 -0.116 0.000 0.818 252 L CB 2.075 44.072 42.059 -0.105 0.000 1.298 252 L HN 0.762 nan 8.230 nan 0.000 0.420 253 S N 2.056 117.679 115.700 -0.129 0.000 2.562 253 S HA 0.274 4.742 4.470 -0.003 0.000 0.275 253 S C 1.034 175.568 174.600 -0.110 0.000 1.281 253 S CA -0.259 57.849 58.200 -0.153 0.000 1.045 253 S CB 0.446 63.611 63.200 -0.058 0.000 0.962 253 S HN 0.466 nan 8.310 nan 0.000 0.503 254 Y N 2.310 122.606 120.300 -0.007 0.000 2.096 254 Y HA -0.224 4.324 4.550 -0.003 0.000 0.278 254 Y C 2.062 177.960 175.900 -0.004 0.000 1.192 254 Y CA 1.887 59.984 58.100 -0.004 0.000 1.143 254 Y CB -1.216 37.246 38.460 0.004 0.000 0.963 254 Y HN 0.601 nan 8.280 nan 0.000 0.505 255 I N 0.225 120.899 120.570 0.173 0.000 2.118 255 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 255 I C 2.237 178.386 176.117 0.053 0.000 1.070 255 I CA 1.788 63.145 61.300 0.094 0.000 1.327 255 I CB -0.942 37.101 38.000 0.072 0.000 1.034 255 I HN 0.211 nan 8.210 nan 0.000 0.405 256 E N 0.661 120.878 120.200 0.028 0.000 2.051 256 E HA -0.218 4.131 4.350 -0.003 0.000 0.192 256 E C 2.395 179.002 176.600 0.012 0.000 0.991 256 E CA 1.320 57.727 56.400 0.010 0.000 0.799 256 E CB -0.366 29.327 29.700 -0.011 0.000 0.748 256 E HN 0.551 nan 8.360 nan 0.000 0.449 257 A N 0.892 123.716 122.820 0.007 0.000 1.940 257 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 257 A C 2.125 179.719 177.584 0.016 0.000 1.176 257 A CA 1.672 53.710 52.037 0.001 0.000 0.631 257 A CB -0.454 18.547 19.000 0.001 0.000 0.814 257 A HN 0.196 nan 8.150 nan 0.000 0.446 258 M N -0.481 119.145 119.600 0.043 0.000 2.086 258 M HA -0.121 4.358 4.480 -0.003 0.000 0.261 258 M C 1.704 178.026 176.300 0.037 0.000 1.067 258 M CA 1.702 57.027 55.300 0.042 0.000 1.116 258 M CB -0.260 32.371 32.600 0.053 0.000 1.348 258 M HN 0.352 nan 8.290 nan 0.000 0.407 259 E N -0.311 119.912 120.200 0.038 0.000 2.418 259 E HA -0.075 4.273 4.350 -0.003 0.000 0.197 259 E C 1.932 178.571 176.600 0.064 0.000 1.026 259 E CA 0.860 57.287 56.400 0.045 0.000 0.862 259 E CB -0.150 29.571 29.700 0.035 0.000 0.799 259 E HN 0.545 nan 8.360 nan 0.000 0.518 260 L N -0.108 121.147 121.223 0.053 0.000 2.416 260 L HA 0.133 4.471 4.340 -0.003 0.000 0.216 260 L C 1.352 178.252 176.870 0.051 0.000 1.098 260 L CA 0.047 54.933 54.840 0.077 0.000 0.840 260 L CB 0.078 42.159 42.059 0.037 0.000 0.981 260 L HN -0.132 nan 8.230 nan 0.000 0.462 261 A N 0.709 123.519 122.820 -0.015 0.000 3.051 261 A HA 0.107 4.425 4.320 -0.003 0.000 0.257 261 A C 0.124 177.673 177.584 -0.059 0.000 1.785 261 A CA -0.439 51.526 52.037 -0.121 0.000 1.420 261 A CB -1.625 17.326 19.000 -0.082 0.000 1.063 261 A HN 0.391 nan 8.150 nan 0.000 0.630 262 Y N -1.751 118.561 120.300 0.020 0.000 2.279 262 Y HA 0.460 5.009 4.550 -0.002 0.000 0.350 262 Y C 0.037 176.007 175.900 0.118 0.000 1.288 262 Y CA -1.575 56.568 58.100 0.072 0.000 1.547 262 Y CB 0.189 38.683 38.460 0.057 0.000 1.381 262 Y HN 0.306 nan 8.280 nan 0.000 0.630 263 F N 2.038 122.147 119.950 0.265 0.000 2.471 263 F HA 0.412 4.937 4.527 -0.003 0.000 0.365 263 F C 1.027 176.962 175.800 0.225 0.000 1.095 263 F CA 0.881 58.981 58.000 0.166 0.000 1.174 263 F CB 0.164 39.244 39.000 0.132 0.000 1.105 263 F HN 0.952 nan 8.300 nan 0.000 0.535 264 G N 3.657 112.261 108.800 -0.327 0.000 2.159 264 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.227 264 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.227 264 G C 0.180 174.988 174.900 -0.154 0.000 0.986 264 G CA -0.256 44.724 45.100 -0.199 0.000 0.651 264 G HN 1.182 nan 8.290 nan 0.000 0.523 265 A N 0.032 122.551 122.820 -0.502 0.000 2.445 265 A HA 0.638 4.956 4.320 -0.003 0.000 0.242 265 A C 1.334 178.709 177.584 -0.349 0.000 1.075 265 A CA 1.160 52.750 52.037 -0.744 0.000 0.777 265 A CB 0.338 18.689 19.000 -1.082 0.000 1.013 265 A HN 0.359 nan 8.150 nan 0.000 0.493 266 K N 1.129 121.386 120.400 -0.238 0.000 2.137 266 K HA 0.015 4.333 4.320 -0.003 0.000 0.202 266 K C 1.385 177.902 176.600 -0.139 0.000 1.052 266 K CA 1.293 57.514 56.287 -0.110 0.000 0.961 266 K CB -0.025 32.454 32.500 -0.034 0.000 0.741 266 K HN 0.550 nan 8.250 nan 0.000 0.452 267 V N 1.236 121.006 119.914 -0.240 0.000 2.721 267 V HA 0.067 4.185 4.120 -0.003 0.000 0.236 267 V C 0.954 176.776 176.094 -0.454 0.000 1.116 267 V CA 0.261 62.428 62.300 -0.223 0.000 1.148 267 V CB 0.021 31.770 31.823 -0.122 0.000 0.886 267 V HN 0.096 nan 8.190 nan 0.000 0.490 268 L N 2.137 123.068 121.223 -0.486 0.000 2.326 268 L HA 0.474 4.813 4.340 -0.003 0.000 0.278 268 L C -0.453 176.014 176.870 -0.671 0.000 1.092 268 L CA 0.006 54.588 54.840 -0.430 0.000 0.810 268 L CB 0.338 42.263 42.059 -0.224 0.000 1.153 268 L HN 0.396 nan 8.230 nan 0.000 0.439 269 H N 1.919 120.958 119.070 -0.052 0.000 2.771 269 H HA 0.210 4.764 4.556 -0.003 0.000 0.361 269 H C -2.178 173.133 175.328 -0.028 0.000 1.108 269 H CA -1.882 54.135 56.048 -0.052 0.000 1.201 269 H CB 2.050 31.779 29.762 -0.055 0.000 1.681 269 H HN 0.283 nan 8.280 nan 0.000 0.534 270 P HA -0.125 nan 4.420 nan 0.000 0.216 270 P C 1.554 178.863 177.300 0.014 0.000 1.153 270 P CA 1.355 64.479 63.100 0.040 0.000 0.858 270 P CB 0.333 32.048 31.700 0.025 0.000 0.789 271 R N -1.117 119.361 120.500 -0.037 0.000 2.105 271 R HA -0.070 4.268 4.340 -0.003 0.000 0.239 271 R C 2.054 178.378 176.300 0.039 0.000 1.135 271 R CA 1.768 57.780 56.100 -0.148 0.000 0.967 271 R CB -1.097 28.900 30.300 -0.505 0.000 0.861 271 R HN 0.248 nan 8.270 nan 0.000 0.442 272 T N 0.884 115.508 114.554 0.115 0.000 2.896 272 T HA 0.015 4.363 4.350 -0.003 0.000 0.263 272 T C 1.868 176.647 174.700 0.133 0.000 1.050 272 T CA 0.826 63.040 62.100 0.189 0.000 1.140 272 T CB 0.018 69.010 68.868 0.207 0.000 0.877 272 T HN 0.132 nan 8.240 nan 0.000 0.457 273 I N 0.755 121.386 120.570 0.102 0.000 2.286 273 I HA -0.059 4.109 4.170 -0.003 0.000 0.245 273 I C 2.662 178.791 176.117 0.021 0.000 1.104 273 I CA 1.068 62.427 61.300 0.098 0.000 1.397 273 I CB -0.220 37.846 38.000 0.109 0.000 1.072 273 I HN 0.247 nan 8.210 nan 0.000 0.417 274 E N 1.148 121.346 120.200 -0.002 0.000 2.038 274 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 274 E C -0.587 175.951 176.600 -0.103 0.000 1.000 274 E CA 1.618 57.983 56.400 -0.059 0.000 0.803 274 E CB -0.628 29.043 29.700 -0.048 0.000 0.750 274 E HN 0.297 nan 8.360 nan 0.000 0.448 275 P HA -0.137 nan 4.420 nan 0.000 0.216 275 P C 0.897 178.199 177.300 0.002 0.000 1.153 275 P CA 1.951 64.959 63.100 -0.154 0.000 0.848 275 P CB -0.055 31.527 31.700 -0.196 0.000 0.787 276 A N -0.405 122.408 122.820 -0.011 0.000 1.933 276 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 276 A C 2.255 179.617 177.584 -0.370 0.000 1.175 276 A CA 1.970 53.988 52.037 -0.032 0.000 0.628 276 A CB -1.459 17.594 19.000 0.089 0.000 0.814 276 A HN 0.222 nan 8.150 nan 0.000 0.444 277 M N -0.381 118.847 119.600 -0.621 0.000 2.132 277 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 277 M C 1.987 178.038 176.300 -0.414 0.000 1.065 277 M CA 2.420 57.126 55.300 -0.990 0.000 1.122 277 M CB -0.288 31.927 32.600 -0.641 0.000 1.365 277 M HN 0.518 nan 8.290 nan 0.000 0.411 278 E N 0.644 120.732 120.200 -0.188 0.000 2.038 278 E HA -0.242 4.107 4.350 -0.003 0.000 0.195 278 E C 1.526 178.131 176.600 0.010 0.000 1.000 278 E CA 1.649 58.023 56.400 -0.042 0.000 0.803 278 E CB -0.031 29.690 29.700 0.035 0.000 0.750 278 E HN 0.554 nan 8.360 nan 0.000 0.448 279 K N -1.060 119.376 120.400 0.060 0.000 2.404 279 K HA 0.088 4.407 4.320 -0.003 0.000 0.194 279 K C 0.482 177.085 176.600 0.004 0.000 1.023 279 K CA 0.455 56.763 56.287 0.035 0.000 1.094 279 K CB 0.631 33.141 32.500 0.017 0.000 0.841 279 K HN 0.375 nan 8.250 nan 0.000 0.523 280 G N 2.271 111.050 108.800 -0.034 0.000 2.246 280 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.273 280 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.273 280 G C -0.040 174.940 174.900 0.134 0.000 1.055 280 G CA -0.081 45.051 45.100 0.053 0.000 0.851 280 G HN 0.253 nan 8.290 nan 0.000 0.500 281 I N 1.112 121.755 120.570 0.121 0.000 2.342 281 I HA 0.267 4.435 4.170 -0.003 0.000 0.291 281 I C -1.773 174.495 176.117 0.252 0.000 1.010 281 I CA -2.430 58.956 61.300 0.142 0.000 1.308 281 I CB 1.357 39.415 38.000 0.098 0.000 1.400 281 I HN -0.108 nan 8.210 nan 0.000 0.488 282 P HA 0.179 nan 4.420 nan 0.000 0.268 282 P C -0.716 176.635 177.300 0.086 0.000 1.205 282 P CA 0.170 63.333 63.100 0.105 0.000 0.771 282 P CB 0.513 32.228 31.700 0.026 0.000 0.858 283 I N 3.048 123.648 120.570 0.051 0.000 2.404 283 I HA 0.366 4.534 4.170 -0.003 0.000 0.293 283 I C -0.359 175.718 176.117 -0.066 0.000 0.992 283 I CA -0.853 60.456 61.300 0.015 0.000 1.149 283 I CB 1.536 39.567 38.000 0.052 0.000 1.315 283 I HN 0.130 nan 8.210 nan 0.000 0.446 284 L N 8.012 129.173 121.223 -0.103 0.000 2.343 284 L HA 0.504 4.843 4.340 -0.003 0.000 0.278 284 L C -0.735 175.981 176.870 -0.257 0.000 0.996 284 L CA -0.440 54.295 54.840 -0.174 0.000 0.831 284 L CB 1.645 43.597 42.059 -0.178 0.000 1.232 284 L HN 0.282 nan 8.230 nan 0.000 0.413 285 V N 5.575 125.343 119.914 -0.245 0.000 2.406 285 V HA 0.504 4.622 4.120 -0.003 0.000 0.272 285 V C 0.197 176.071 176.094 -0.366 0.000 1.043 285 V CA -0.568 61.568 62.300 -0.273 0.000 0.915 285 V CB 0.890 32.604 31.823 -0.182 0.000 0.988 285 V HN 0.684 nan 8.190 nan 0.000 0.466 286 K N 2.957 123.039 120.400 -0.530 0.000 2.400 286 K HA 0.459 4.777 4.320 -0.003 0.000 0.246 286 K C -0.869 175.547 176.600 -0.307 0.000 0.995 286 K CA -1.069 54.829 56.287 -0.650 0.000 0.840 286 K CB 2.194 33.773 32.500 -1.535 0.000 1.293 286 K HN 0.507 nan 8.250 nan 0.000 0.445 287 N N 1.395 120.040 118.700 -0.092 0.000 2.469 287 N HA 0.032 4.771 4.740 -0.003 0.000 0.253 287 N C 0.652 176.408 175.510 0.410 0.000 0.970 287 N CA -0.036 53.125 53.050 0.185 0.000 0.940 287 N CB 1.323 39.910 38.487 0.167 0.000 1.128 287 N HN 0.660 nan 8.380 nan 0.000 0.503 288 T N 0.867 115.712 114.554 0.486 0.000 2.962 288 T HA -0.060 4.289 4.350 -0.003 0.000 0.270 288 T C 1.238 175.969 174.700 0.050 0.000 1.088 288 T CA 1.071 63.389 62.100 0.363 0.000 1.127 288 T CB -0.427 68.512 68.868 0.119 0.000 0.883 288 T HN 0.366 nan 8.240 nan 0.000 0.493 289 F N 1.007 121.102 119.950 0.241 0.000 2.789 289 F HA 0.462 4.987 4.527 -0.003 0.000 0.300 289 F C 1.379 177.256 175.800 0.128 0.000 1.132 289 F CA -0.219 57.846 58.000 0.109 0.000 1.404 289 F CB 0.159 39.193 39.000 0.057 0.000 1.114 289 F HN 0.210 nan 8.300 nan 0.000 0.584 290 E N -0.476 119.912 120.200 0.314 0.000 4.129 290 E HA 0.239 4.588 4.350 -0.003 0.000 0.222 290 E C -2.063 174.676 176.600 0.232 0.000 1.179 290 E CA -1.567 54.971 56.400 0.230 0.000 1.334 290 E CB 0.267 30.076 29.700 0.182 0.000 1.202 290 E HN -0.080 nan 8.360 nan 0.000 0.428 291 P HA -0.167 nan 4.420 nan 0.000 0.220 291 P C 0.670 178.114 177.300 0.240 0.000 1.144 291 P CA 0.983 64.314 63.100 0.384 0.000 0.800 291 P CB 0.376 32.271 31.700 0.326 0.000 0.772 292 E N -0.815 119.479 120.200 0.157 0.000 2.385 292 E HA 0.018 4.367 4.350 -0.003 0.000 0.194 292 E C 0.824 177.459 176.600 0.059 0.000 1.013 292 E CA 0.227 56.688 56.400 0.101 0.000 0.866 292 E CB -0.395 29.357 29.700 0.086 0.000 0.832 292 E HN 0.161 nan 8.360 nan 0.000 0.500 293 S N 1.524 117.255 115.700 0.052 0.000 2.552 293 S HA -0.063 4.405 4.470 -0.003 0.000 0.289 293 S C 1.245 175.824 174.600 -0.035 0.000 1.304 293 S CA -0.240 57.965 58.200 0.008 0.000 1.063 293 S CB 0.838 64.040 63.200 0.003 0.000 0.848 293 S HN -0.027 nan 8.310 nan 0.000 0.499 294 E N 3.309 123.482 120.200 -0.044 0.000 2.153 294 E HA 0.042 4.390 4.350 -0.003 0.000 0.194 294 E C 1.444 177.977 176.600 -0.113 0.000 0.988 294 E CA 1.031 57.392 56.400 -0.065 0.000 0.811 294 E CB -1.086 28.583 29.700 -0.052 0.000 0.746 294 E HN 1.037 nan 8.360 nan 0.000 0.466 295 G N 0.241 108.961 108.800 -0.133 0.000 2.796 295 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.226 295 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.226 295 G C -0.269 174.529 174.900 -0.171 0.000 1.381 295 G CA 0.016 45.007 45.100 -0.181 0.000 0.867 295 G HN 0.151 nan 8.290 nan 0.000 0.552 296 T N 0.637 115.080 114.554 -0.186 0.000 2.767 296 T HA 0.517 4.865 4.350 -0.003 0.000 0.284 296 T C -0.032 174.576 174.700 -0.154 0.000 0.973 296 T CA -0.183 61.821 62.100 -0.161 0.000 0.996 296 T CB 1.539 70.312 68.868 -0.159 0.000 0.927 296 T HN 0.866 nan 8.240 nan 0.000 0.456 297 L N 5.142 126.282 121.223 -0.137 0.000 2.287 297 L HA 0.587 4.925 4.340 -0.003 0.000 0.287 297 L C -0.908 175.865 176.870 -0.162 0.000 1.022 297 L CA -0.495 54.262 54.840 -0.138 0.000 0.814 297 L CB 0.492 42.479 42.059 -0.119 0.000 1.217 297 L HN 0.603 nan 8.230 nan 0.000 0.420 298 I N 4.950 125.410 120.570 -0.183 0.000 2.315 298 I HA 0.466 4.634 4.170 -0.003 0.000 0.291 298 I C 0.336 176.162 176.117 -0.485 0.000 1.006 298 I CA 0.043 61.175 61.300 -0.281 0.000 1.265 298 I CB 1.422 39.314 38.000 -0.180 0.000 1.387 298 I HN 0.633 nan 8.210 nan 0.000 0.475 299 T N 3.101 117.259 114.554 -0.660 0.000 2.754 299 T HA 0.243 4.592 4.350 -0.003 0.000 0.296 299 T C 0.418 174.759 174.700 -0.599 0.000 1.205 299 T CA -0.501 61.238 62.100 -0.602 0.000 1.009 299 T CB 1.765 70.488 68.868 -0.241 0.000 1.368 299 T HN 0.675 nan 8.240 nan 0.000 0.509 300 N N -0.460 118.132 118.700 -0.180 0.000 2.197 300 N HA 0.042 4.781 4.740 -0.003 0.000 0.184 300 N C -0.013 175.505 175.510 0.013 0.000 1.030 300 N CA 0.707 53.800 53.050 0.070 0.000 0.851 300 N CB 0.082 38.682 38.487 0.188 0.000 1.003 300 N HN 0.766 nan 8.380 nan 0.000 0.430 301 D N -0.271 120.121 120.400 -0.014 0.000 2.361 301 D HA 0.146 4.784 4.640 -0.003 0.000 0.239 301 D C -0.034 176.244 176.300 -0.036 0.000 1.200 301 D CA 0.231 54.222 54.000 -0.015 0.000 0.915 301 D CB 0.706 41.497 40.800 -0.015 0.000 1.170 301 D HN -0.060 nan 8.370 nan 0.000 0.444 307 S N -0.286 115.409 115.700 -0.007 0.000 2.638 307 S HA 0.605 5.073 4.470 -0.003 0.000 0.298 307 S C 1.261 175.859 174.600 -0.003 0.000 1.111 307 S CA -0.764 57.434 58.200 -0.003 0.000 1.027 307 S CB 1.967 65.162 63.200 -0.008 0.000 1.064 307 S HN 0.060 nan 8.310 nan 0.000 0.525 308 I N 0.773 121.346 120.570 0.006 0.000 3.025 308 I HA 0.186 4.354 4.170 -0.003 0.000 0.236 308 I C 0.729 176.832 176.117 -0.022 0.000 1.063 308 I CA 0.443 61.741 61.300 -0.004 0.000 1.476 308 I CB -1.103 36.903 38.000 0.011 0.000 1.331 308 I HN 0.426 nan 8.210 nan 0.000 0.457 309 V N 2.637 122.542 119.914 -0.015 0.000 2.607 309 V HA 0.172 4.290 4.120 -0.003 0.000 0.289 309 V C 1.234 177.319 176.094 -0.014 0.000 1.053 309 V CA -0.138 62.138 62.300 -0.040 0.000 0.996 309 V CB 1.826 33.611 31.823 -0.062 0.000 0.995 309 V HN 0.327 nan 8.190 nan 0.000 0.476 310 K N 2.121 122.510 120.400 -0.018 0.000 2.344 310 K HA 0.510 4.828 4.320 -0.003 0.000 0.200 310 K C 0.287 176.889 176.600 0.004 0.000 1.132 310 K CA 0.839 57.120 56.287 -0.010 0.000 0.935 310 K CB 1.254 33.746 32.500 -0.014 0.000 1.089 310 K HN 0.769 nan 8.250 nan 0.000 0.496 311 A N 0.922 123.750 122.820 0.013 0.000 2.606 311 A HA 0.687 5.005 4.320 -0.003 0.000 0.293 311 A C -1.443 176.171 177.584 0.050 0.000 1.082 311 A CA -0.663 51.401 52.037 0.046 0.000 0.685 311 A CB 1.261 20.291 19.000 0.050 0.000 1.284 311 A HN 0.107 nan 8.150 nan 0.000 0.408 312 I N 2.132 122.753 120.570 0.085 0.000 2.439 312 I HA 0.370 4.538 4.170 -0.003 0.000 0.283 312 I C 0.379 176.536 176.117 0.068 0.000 1.023 312 I CA -0.398 60.946 61.300 0.072 0.000 1.100 312 I CB 1.947 40.012 38.000 0.110 0.000 1.238 312 I HN 0.669 nan 8.210 nan 0.000 0.445 313 S N 3.966 119.689 115.700 0.039 0.000 2.578 313 S HA 0.783 5.252 4.470 -0.003 0.000 0.283 313 S C -0.123 174.430 174.600 -0.079 0.000 1.195 313 S CA -0.428 57.797 58.200 0.042 0.000 1.050 313 S CB 1.760 65.038 63.200 0.130 0.000 1.012 313 S HN 0.640 nan 8.310 nan 0.000 0.511 314 T N 0.068 114.551 114.554 -0.117 0.000 2.876 314 T HA 0.686 5.035 4.350 -0.003 0.000 0.289 314 T C -0.587 173.931 174.700 -0.304 0.000 1.014 314 T CA -0.790 61.198 62.100 -0.187 0.000 0.986 314 T CB 0.643 69.450 68.868 -0.101 0.000 1.021 314 T HN 0.632 nan 8.240 nan 0.000 0.458 315 I N 2.460 122.842 120.570 -0.313 0.000 2.382 315 I HA 0.393 4.562 4.170 -0.003 0.000 0.285 315 I C -0.116 175.914 176.117 -0.144 0.000 1.007 315 I CA -0.956 60.172 61.300 -0.288 0.000 1.142 315 I CB 1.491 39.289 38.000 -0.337 0.000 1.289 315 I HN 0.482 nan 8.210 nan 0.000 0.453 316 K N 4.528 124.876 120.400 -0.087 0.000 2.090 316 K HA 0.382 4.700 4.320 -0.003 0.000 0.250 316 K C 0.219 176.803 176.600 -0.027 0.000 1.004 316 K CA -0.569 55.689 56.287 -0.049 0.000 0.919 316 K CB 0.309 32.792 32.500 -0.029 0.000 1.045 316 K HN 0.468 nan 8.250 nan 0.000 0.471 317 N N -0.605 118.085 118.700 -0.017 0.000 2.688 317 N HA -0.151 4.587 4.740 -0.003 0.000 0.258 317 N C -0.776 174.735 175.510 0.002 0.000 1.016 317 N CA 1.018 54.066 53.050 -0.003 0.000 0.747 317 N CB -1.751 36.739 38.487 0.004 0.000 0.895 317 N HN 0.394 nan 8.380 nan 0.000 0.543 318 V N -3.799 116.111 119.914 -0.006 0.000 3.166 318 V HA 1.016 5.134 4.120 -0.003 0.000 0.317 318 V C 0.434 176.530 176.094 0.003 0.000 1.136 318 V CA -0.767 61.534 62.300 0.001 0.000 1.035 318 V CB 2.232 34.050 31.823 -0.009 0.000 1.110 318 V HN 0.375 nan 8.190 nan 0.000 0.450 319 A N 1.230 124.055 122.820 0.007 0.000 2.380 319 A HA 0.864 5.182 4.320 -0.003 0.000 0.315 319 A C -1.187 176.400 177.584 0.006 0.000 1.101 319 A CA -0.680 51.362 52.037 0.009 0.000 0.771 319 A CB 1.587 20.595 19.000 0.013 0.000 1.287 319 A HN 1.203 nan 8.150 nan 0.000 0.436 320 L N 3.076 124.303 121.223 0.007 0.000 2.298 320 L HA 0.558 4.897 4.340 -0.003 0.000 0.284 320 L C -1.192 175.680 176.870 0.004 0.000 1.013 320 L CA -0.700 54.142 54.840 0.004 0.000 0.824 320 L CB 0.904 42.967 42.059 0.006 0.000 1.221 320 L HN 0.485 nan 8.230 nan 0.000 0.418 321 I N 4.373 124.938 120.570 -0.007 0.000 2.355 321 I HA 0.348 4.516 4.170 -0.003 0.000 0.288 321 I C -0.129 175.958 176.117 -0.049 0.000 0.999 321 I CA -0.550 60.741 61.300 -0.015 0.000 1.163 321 I CB 1.058 39.047 38.000 -0.019 0.000 1.316 321 I HN 0.617 nan 8.210 nan 0.000 0.454 322 N N 6.736 125.404 118.700 -0.054 0.000 2.408 322 N HA 0.463 5.201 4.740 -0.003 0.000 0.280 322 N C -0.899 174.505 175.510 -0.178 0.000 1.002 322 N CA -0.479 52.467 53.050 -0.174 0.000 0.907 322 N CB 1.217 39.547 38.487 -0.262 0.000 1.161 322 N HN 0.328 nan 8.380 nan 0.000 0.488 323 I N 4.356 124.772 120.570 -0.256 0.000 2.306 323 I HA 0.265 4.433 4.170 -0.003 0.000 0.288 323 I C -0.490 175.474 176.117 -0.254 0.000 1.036 323 I CA -0.395 60.787 61.300 -0.196 0.000 1.221 323 I CB -0.537 37.330 38.000 -0.221 0.000 1.385 323 I HN 0.422 nan 8.210 nan 0.000 0.472 324 F N 3.508 123.393 119.950 -0.107 0.000 2.384 324 F HA 0.668 5.194 4.527 -0.001 0.000 0.338 324 F C 1.009 176.744 175.800 -0.108 0.000 1.103 324 F CA -0.166 57.781 58.000 -0.089 0.000 1.157 324 F CB 1.929 40.888 39.000 -0.067 0.000 1.167 324 F HN 0.550 nan 8.300 nan 0.000 0.529 325 G N 1.650 110.501 108.800 0.086 0.000 1.885 325 G HA2 0.491 4.449 3.960 -0.003 0.000 0.309 325 G HA3 0.491 4.449 3.960 -0.003 0.000 0.309 325 G C -1.279 173.629 174.900 0.013 0.000 1.751 325 G CA -0.598 44.511 45.100 0.016 0.000 0.949 325 G HN 0.878 nan 8.290 nan 0.000 0.564 326 A N 1.208 124.042 122.820 0.024 0.000 2.531 326 A HA 0.686 5.004 4.320 -0.003 0.000 0.236 326 A C 1.732 179.320 177.584 0.007 0.000 1.062 326 A CA 1.790 53.838 52.037 0.017 0.000 0.760 326 A CB 0.104 19.114 19.000 0.016 0.000 0.995 326 A HN 2.822 nan 8.150 nan 0.000 0.501 327 G N 1.223 110.027 108.800 0.007 0.000 2.889 327 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.308 327 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.308 327 G C 1.039 175.939 174.900 -0.001 0.000 1.248 327 G CA 0.963 46.066 45.100 0.005 0.000 0.982 327 G HN 1.937 nan 8.290 nan 0.000 0.571 328 M N -0.589 119.008 119.600 -0.004 0.000 2.778 328 M HA -0.229 4.250 4.480 -0.003 0.000 0.158 328 M C 0.588 176.887 176.300 -0.002 0.000 0.672 328 M CA 0.963 56.255 55.300 -0.013 0.000 0.559 328 M CB -1.080 31.495 32.600 -0.041 0.000 2.047 328 M HN 0.597 nan 8.290 nan 0.000 0.390 329 V N 0.342 120.259 119.914 0.005 0.000 2.715 329 V HA 0.141 4.259 4.120 -0.003 0.000 0.299 329 V C 1.863 177.966 176.094 0.015 0.000 1.054 329 V CA 0.939 63.244 62.300 0.008 0.000 1.077 329 V CB 1.232 33.060 31.823 0.008 0.000 0.972 329 V HN 0.624 nan 8.190 nan 0.000 0.484 330 G N 3.820 112.630 108.800 0.016 0.000 2.785 330 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.225 330 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.225 330 G C 1.301 176.215 174.900 0.022 0.000 1.093 330 G CA 1.508 46.620 45.100 0.021 0.000 0.740 330 G HN 0.708 nan 8.290 nan 0.000 0.629 331 V N -0.284 119.641 119.914 0.019 0.000 2.944 331 V HA 0.001 4.119 4.120 -0.003 0.000 0.265 331 V C 1.348 177.457 176.094 0.024 0.000 1.125 331 V CA 1.525 63.836 62.300 0.019 0.000 1.145 331 V CB -0.542 31.291 31.823 0.016 0.000 0.725 331 V HN 0.415 nan 8.190 nan 0.000 0.510 332 S N 0.063 115.780 115.700 0.029 0.000 2.647 332 S HA 0.616 5.084 4.470 -0.003 0.000 0.300 332 S C 0.426 175.055 174.600 0.048 0.000 1.129 332 S CA -0.172 58.051 58.200 0.039 0.000 1.029 332 S CB 1.413 64.640 63.200 0.046 0.000 1.007 332 S HN 0.410 nan 8.310 nan 0.000 0.484 333 G N 3.153 111.984 108.800 0.052 0.000 3.102 333 G HA2 0.170 4.129 3.960 -0.003 0.000 0.264 333 G HA3 0.170 4.129 3.960 -0.003 0.000 0.264 333 G C 0.904 175.856 174.900 0.087 0.000 0.788 333 G CA 0.304 45.441 45.100 0.062 0.000 2.029 333 G HN 0.742 nan 8.290 nan 0.000 0.608 334 T N 0.545 115.155 114.554 0.093 0.000 2.978 334 T HA 0.093 4.441 4.350 -0.003 0.000 0.262 334 T C 2.651 177.411 174.700 0.099 0.000 1.063 334 T CA 1.687 63.869 62.100 0.138 0.000 1.140 334 T CB -0.045 68.866 68.868 0.072 0.000 0.886 334 T HN 0.391 nan 8.240 nan 0.000 0.470 335 A N 1.313 124.165 122.820 0.054 0.000 1.873 335 A HA 0.287 4.605 4.320 -0.003 0.000 0.215 335 A C 2.766 180.417 177.584 0.111 0.000 1.186 335 A CA 1.899 53.954 52.037 0.030 0.000 0.616 335 A CB -1.423 17.661 19.000 0.140 0.000 0.823 335 A HN 0.658 nan 8.150 nan 0.000 0.442 336 A N -0.088 122.825 122.820 0.156 0.000 1.917 336 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 336 A C 2.256 179.914 177.584 0.124 0.000 1.182 336 A CA 1.886 54.021 52.037 0.163 0.000 0.633 336 A CB -0.488 18.574 19.000 0.102 0.000 0.819 336 A HN 0.581 nan 8.150 nan 0.000 0.448 337 R N -0.652 119.904 120.500 0.094 0.000 2.090 337 R HA 0.036 4.375 4.340 -0.003 0.000 0.228 337 R C 2.001 178.347 176.300 0.077 0.000 1.110 337 R CA 1.135 57.263 56.100 0.046 0.000 0.973 337 R CB -0.337 29.946 30.300 -0.029 0.000 0.869 337 R HN 0.499 nan 8.270 nan 0.000 0.440 338 I N 0.351 120.968 120.570 0.079 0.000 2.127 338 I HA -0.288 3.880 4.170 -0.003 0.000 0.241 338 I C 1.931 177.949 176.117 -0.165 0.000 1.075 338 I CA 1.855 63.096 61.300 -0.098 0.000 1.334 338 I CB -0.728 36.977 38.000 -0.493 0.000 1.040 338 I HN 0.068 nan 8.210 nan 0.000 0.405 339 F N 1.068 121.053 119.950 0.059 0.000 2.325 339 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 339 F C 2.533 178.343 175.800 0.015 0.000 1.090 339 F CA 0.914 58.929 58.000 0.025 0.000 1.392 339 F CB -0.706 38.300 39.000 0.010 0.000 1.053 339 F HN 0.045 nan 8.300 nan 0.000 0.521 340 K N 0.848 121.346 120.400 0.164 0.000 2.002 340 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 340 K C 2.286 178.917 176.600 0.053 0.000 1.048 340 K CA 1.313 57.651 56.287 0.084 0.000 0.930 340 K CB -0.354 32.171 32.500 0.042 0.000 0.714 340 K HN 0.189 nan 8.250 nan 0.000 0.438 341 A N 0.797 123.638 122.820 0.035 0.000 2.024 341 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 341 A C 1.875 179.483 177.584 0.041 0.000 1.164 341 A CA 1.168 53.219 52.037 0.024 0.000 0.643 341 A CB -0.245 18.774 19.000 0.032 0.000 0.806 341 A HN 0.277 nan 8.150 nan 0.000 0.451 342 L N -1.088 120.173 121.223 0.062 0.000 2.298 342 L HA 0.162 4.500 4.340 -0.003 0.000 0.209 342 L C 2.602 179.513 176.870 0.069 0.000 1.084 342 L CA 1.276 56.158 54.840 0.070 0.000 0.816 342 L CB -1.426 40.695 42.059 0.103 0.000 0.967 342 L HN 0.345 nan 8.230 nan 0.000 0.460 343 G N -0.359 108.491 108.800 0.083 0.000 2.511 343 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.216 343 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.216 343 G C 0.537 175.458 174.900 0.036 0.000 1.218 343 G CA 0.084 45.218 45.100 0.056 0.000 0.788 343 G HN 0.412 nan 8.290 nan 0.000 0.560 344 E N 0.355 120.574 120.200 0.032 0.000 2.415 344 E HA 0.253 4.601 4.350 -0.003 0.000 0.262 344 E C 0.436 177.052 176.600 0.026 0.000 1.038 344 E CA 0.178 56.592 56.400 0.024 0.000 0.921 344 E CB 0.557 30.266 29.700 0.015 0.000 0.950 344 E HN 0.334 nan 8.360 nan 0.000 0.438 345 E N 1.219 121.434 120.200 0.025 0.000 4.202 345 E HA -0.235 4.113 4.350 -0.003 0.000 0.388 345 E C -0.687 175.930 176.600 0.030 0.000 0.580 345 E CA 1.105 57.521 56.400 0.027 0.000 1.386 345 E CB -1.042 28.674 29.700 0.026 0.000 1.836 345 E HN 0.861 nan 8.360 nan 0.000 0.378 346 E N -0.446 119.771 120.200 0.029 0.000 2.240 346 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 346 E C -0.831 175.781 176.600 0.020 0.000 1.385 346 E CA 0.845 57.261 56.400 0.026 0.000 0.686 346 E CB -1.160 28.562 29.700 0.037 0.000 1.125 346 E HN 0.066 nan 8.360 nan 0.000 0.359 347 V N 2.263 122.183 119.914 0.011 0.000 2.357 347 V HA 0.182 4.301 4.120 -0.003 0.000 0.284 347 V C 0.590 176.661 176.094 -0.037 0.000 1.018 347 V CA -0.729 61.572 62.300 0.003 0.000 0.841 347 V CB 1.588 33.425 31.823 0.023 0.000 0.991 347 V HN 0.389 nan 8.190 nan 0.000 0.437 348 N N 4.135 122.771 118.700 -0.106 0.000 2.458 348 N HA 0.264 5.003 4.740 -0.003 0.000 0.270 348 N C -0.507 174.920 175.510 -0.138 0.000 1.102 348 N CA -0.366 52.541 53.050 -0.240 0.000 0.967 348 N CB 1.867 40.000 38.487 -0.591 0.000 1.078 348 N HN 0.550 nan 8.380 nan 0.000 0.471 349 V N 3.353 123.206 119.914 -0.102 0.000 2.348 349 V HA 0.297 4.416 4.120 -0.003 0.000 0.270 349 V C 1.437 177.501 176.094 -0.050 0.000 1.037 349 V CA -0.591 61.696 62.300 -0.021 0.000 0.872 349 V CB 0.516 32.389 31.823 0.083 0.000 1.002 349 V HN 0.618 nan 8.190 nan 0.000 0.464 350 I N 3.545 124.101 120.570 -0.024 0.000 2.235 350 I HA 0.059 4.228 4.170 -0.003 0.000 0.241 350 I C 0.448 176.564 176.117 -0.002 0.000 1.085 350 I CA 1.505 62.799 61.300 -0.010 0.000 1.378 350 I CB 0.181 38.184 38.000 0.004 0.000 1.076 350 I HN 0.427 nan 8.210 nan 0.000 0.415 351 L N 0.719 121.946 121.223 0.007 0.000 2.381 351 L HA 0.499 4.837 4.340 -0.003 0.000 0.268 351 L C -0.740 176.152 176.870 0.036 0.000 0.997 351 L CA -0.490 54.358 54.840 0.014 0.000 0.818 351 L CB 2.124 44.189 42.059 0.011 0.000 1.310 351 L HN -0.118 nan 8.230 nan 0.000 0.416 352 I N 1.181 121.774 120.570 0.039 0.000 2.509 352 I HA 0.615 4.784 4.170 -0.003 0.000 0.293 352 I C -0.260 175.884 176.117 0.044 0.000 1.020 352 I CA -0.525 60.818 61.300 0.073 0.000 1.088 352 I CB 1.639 39.698 38.000 0.098 0.000 1.267 352 I HN 0.539 nan 8.210 nan 0.000 0.430 353 S N 5.764 121.485 115.700 0.034 0.000 2.668 353 S HA 0.409 4.877 4.470 -0.003 0.000 0.277 353 S C -1.168 173.429 174.600 -0.005 0.000 1.170 353 S CA -0.512 57.695 58.200 0.012 0.000 0.994 353 S CB 1.503 64.703 63.200 -0.000 0.000 1.051 353 S HN 0.712 nan 8.310 nan 0.000 0.484 354 Q N 4.194 123.994 119.800 -0.001 0.000 2.309 354 Q HA 0.559 4.898 4.340 -0.003 0.000 0.270 354 Q C 0.234 176.223 176.000 -0.018 0.000 1.023 354 Q CA -0.702 55.090 55.803 -0.019 0.000 0.758 354 Q CB 1.409 30.144 28.738 -0.004 0.000 1.247 354 Q HN 0.847 nan 8.270 nan 0.000 0.455 355 G N 1.271 110.051 108.800 -0.033 0.000 2.611 355 G HA2 0.099 4.058 3.960 -0.003 0.000 0.273 355 G HA3 0.099 4.058 3.960 -0.003 0.000 0.273 355 G C 0.950 175.838 174.900 -0.019 0.000 1.305 355 G CA 0.201 45.286 45.100 -0.025 0.000 1.010 355 G HN 0.793 nan 8.290 nan 0.000 0.509 356 S N -0.666 115.026 115.700 -0.014 0.000 2.370 356 S HA -0.233 4.235 4.470 -0.003 0.000 0.226 356 S C 2.509 177.104 174.600 -0.008 0.000 1.033 356 S CA 2.014 60.210 58.200 -0.008 0.000 1.011 356 S CB -0.877 62.320 63.200 -0.005 0.000 0.852 356 S HN 1.073 nan 8.310 nan 0.000 0.457 357 S N 1.694 117.388 115.700 -0.011 0.000 2.400 357 S HA -0.177 4.291 4.470 -0.003 0.000 0.232 357 S C 0.898 175.492 174.600 -0.010 0.000 1.025 357 S CA 1.338 59.533 58.200 -0.008 0.000 0.993 357 S CB -0.860 62.336 63.200 -0.007 0.000 0.808 357 S HN 0.705 nan 8.310 nan 0.000 0.478 358 E N -0.445 119.744 120.200 -0.018 0.000 3.628 358 E HA -0.188 4.161 4.350 -0.003 0.000 0.309 358 E C 0.889 177.471 176.600 -0.029 0.000 0.839 358 E CA 1.022 57.411 56.400 -0.020 0.000 1.123 358 E CB -2.472 27.223 29.700 -0.007 0.000 1.568 358 E HN 0.929 nan 8.360 nan 0.000 0.440 359 T N -1.279 113.255 114.554 -0.033 0.000 3.081 359 T HA -0.001 4.347 4.350 -0.003 0.000 0.255 359 T C 0.600 175.257 174.700 -0.072 0.000 1.113 359 T CA 0.666 62.749 62.100 -0.028 0.000 1.082 359 T CB -0.083 68.788 68.868 0.005 0.000 0.939 359 T HN 0.362 nan 8.240 nan 0.000 0.506 360 N N 0.323 118.949 118.700 -0.123 0.000 2.823 360 N HA 0.374 5.112 4.740 -0.003 0.000 0.251 360 N C -1.859 173.542 175.510 -0.183 0.000 1.392 360 N CA -1.014 51.905 53.050 -0.218 0.000 0.864 360 N CB 1.939 40.162 38.487 -0.440 0.000 1.481 360 N HN 0.275 nan 8.380 nan 0.000 0.508 361 I N -0.056 120.392 120.570 -0.202 0.000 2.582 361 I HA 0.473 4.642 4.170 -0.003 0.000 0.292 361 I C -1.261 174.762 176.117 -0.156 0.000 1.066 361 I CA -0.341 60.877 61.300 -0.136 0.000 1.053 361 I CB 2.060 40.007 38.000 -0.089 0.000 1.241 361 I HN 0.591 nan 8.210 nan 0.000 0.421 362 S N 7.407 123.044 115.700 -0.105 0.000 2.509 362 S HA 0.831 5.299 4.470 -0.003 0.000 0.297 362 S C -0.764 173.819 174.600 -0.028 0.000 1.118 362 S CA -0.602 57.543 58.200 -0.091 0.000 1.074 362 S CB 1.812 64.960 63.200 -0.088 0.000 1.038 362 S HN 0.475 nan 8.310 nan 0.000 0.498 363 L N 1.663 122.873 121.223 -0.021 0.000 2.434 363 L HA 0.780 5.118 4.340 -0.003 0.000 0.260 363 L C -0.630 176.245 176.870 0.008 0.000 0.983 363 L CA -1.004 53.846 54.840 0.018 0.000 0.820 363 L CB 1.705 43.786 42.059 0.037 0.000 1.361 363 L HN 0.490 nan 8.230 nan 0.000 0.410 364 V N 1.475 121.397 119.914 0.015 0.000 2.495 364 V HA 0.960 5.079 4.120 -0.003 0.000 0.298 364 V C -0.580 175.520 176.094 0.010 0.000 1.031 364 V CA -0.467 61.837 62.300 0.007 0.000 0.871 364 V CB 1.890 33.711 31.823 -0.003 0.000 0.988 364 V HN 0.770 nan 8.190 nan 0.000 0.432 365 V N 2.728 122.649 119.914 0.011 0.000 3.126 365 V HA 0.851 4.969 4.120 -0.003 0.000 0.314 365 V C 0.257 176.365 176.094 0.023 0.000 1.138 365 V CA -0.119 62.190 62.300 0.015 0.000 1.034 365 V CB 1.636 33.469 31.823 0.017 0.000 1.075 365 V HN 1.477 nan 8.190 nan 0.000 0.442 366 S N 0.290 116.013 115.700 0.039 0.000 2.572 366 S HA 0.165 4.633 4.470 -0.003 0.000 0.279 366 S C 0.853 175.476 174.600 0.038 0.000 1.341 366 S CA 0.362 58.591 58.200 0.049 0.000 1.043 366 S CB 0.631 63.881 63.200 0.082 0.000 0.887 366 S HN 1.143 nan 8.310 nan 0.000 0.516 367 E N 0.979 121.198 120.200 0.032 0.000 2.401 367 E HA -0.233 4.115 4.350 -0.003 0.000 0.199 367 E C 1.331 177.948 176.600 0.028 0.000 1.023 367 E CA 1.270 57.685 56.400 0.025 0.000 0.859 367 E CB -0.381 29.331 29.700 0.020 0.000 0.780 367 E HN 0.984 nan 8.360 nan 0.000 0.523 368 E N 0.535 120.756 120.200 0.035 0.000 2.478 368 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 368 E C 0.688 177.309 176.600 0.036 0.000 1.045 368 E CA 0.389 56.809 56.400 0.035 0.000 0.868 368 E CB 0.209 29.932 29.700 0.039 0.000 0.885 368 E HN 0.106 nan 8.360 nan 0.000 0.505 369 D N 0.927 121.349 120.400 0.036 0.000 2.389 369 D HA -0.020 4.618 4.640 -0.003 0.000 0.206 369 D C 2.109 178.424 176.300 0.026 0.000 1.055 369 D CA 0.659 54.679 54.000 0.033 0.000 0.856 369 D CB 0.819 41.640 40.800 0.035 0.000 0.957 369 D HN 0.223 nan 8.370 nan 0.000 0.509 370 V N 1.178 121.106 119.914 0.024 0.000 2.231 370 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 370 V C 1.875 177.981 176.094 0.020 0.000 1.054 370 V CA 2.235 64.547 62.300 0.020 0.000 1.015 370 V CB -1.045 30.789 31.823 0.018 0.000 0.638 370 V HN 0.070 nan 8.190 nan 0.000 0.444 371 D N 0.426 120.838 120.400 0.020 0.000 2.178 371 D HA -0.233 4.405 4.640 -0.003 0.000 0.201 371 D C 2.045 178.357 176.300 0.021 0.000 0.980 371 D CA 1.796 55.808 54.000 0.019 0.000 0.842 371 D CB -0.421 40.390 40.800 0.018 0.000 0.948 371 D HN 0.588 nan 8.370 nan 0.000 0.472 372 K N 0.680 121.093 120.400 0.023 0.000 2.032 372 K HA -0.049 4.269 4.320 -0.003 0.000 0.209 372 K C 2.119 178.734 176.600 0.025 0.000 1.048 372 K CA 1.522 57.824 56.287 0.024 0.000 0.927 372 K CB -0.128 32.388 32.500 0.028 0.000 0.712 372 K HN 0.152 nan 8.250 nan 0.000 0.441 373 A N 0.249 123.084 122.820 0.024 0.000 2.123 373 A HA 0.056 4.374 4.320 -0.003 0.000 0.214 373 A C 1.882 179.481 177.584 0.025 0.000 1.152 373 A CA 0.502 52.553 52.037 0.024 0.000 0.728 373 A CB -0.209 18.803 19.000 0.020 0.000 0.814 373 A HN 0.238 nan 8.150 nan 0.000 0.464 374 L N -0.025 121.212 121.223 0.023 0.000 2.072 374 L HA -0.161 4.177 4.340 -0.003 0.000 0.205 374 L C 2.661 179.550 176.870 0.032 0.000 1.079 374 L CA 1.770 56.625 54.840 0.025 0.000 0.752 374 L CB -0.319 41.752 42.059 0.020 0.000 0.906 374 L HN 0.566 nan 8.230 nan 0.000 0.436 375 K N 0.256 120.674 120.400 0.029 0.000 2.217 375 K HA -0.045 4.273 4.320 -0.003 0.000 0.202 375 K C 2.002 178.622 176.600 0.034 0.000 1.051 375 K CA 1.119 57.423 56.287 0.029 0.000 0.952 375 K CB -0.266 32.248 32.500 0.022 0.000 0.736 375 K HN 0.153 nan 8.250 nan 0.000 0.453 376 A N 2.143 124.984 122.820 0.036 0.000 1.873 376 A HA -0.030 4.288 4.320 -0.003 0.000 0.215 376 A C 2.193 179.816 177.584 0.064 0.000 1.186 376 A CA 1.097 53.156 52.037 0.038 0.000 0.616 376 A CB -0.617 18.404 19.000 0.035 0.000 0.823 376 A HN 0.277 nan 8.150 nan 0.000 0.442 377 L N -1.342 119.936 121.223 0.092 0.000 2.217 377 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 377 L C 2.418 179.418 176.870 0.216 0.000 1.107 377 L CA 1.105 56.057 54.840 0.187 0.000 0.783 377 L CB -0.234 41.892 42.059 0.113 0.000 0.919 377 L HN 0.194 nan 8.230 nan 0.000 0.442 378 K N 0.086 120.555 120.400 0.114 0.000 2.097 378 K HA -0.068 4.250 4.320 -0.003 0.000 0.205 378 K C 2.182 178.825 176.600 0.071 0.000 1.050 378 K CA 1.162 57.504 56.287 0.093 0.000 0.938 378 K CB -0.032 32.500 32.500 0.053 0.000 0.718 378 K HN 0.109 nan 8.250 nan 0.000 0.442 379 R N -0.246 120.278 120.500 0.041 0.000 2.148 379 R HA -0.073 4.265 4.340 -0.003 0.000 0.223 379 R C 1.761 178.029 176.300 -0.053 0.000 1.088 379 R CA 1.091 57.190 56.100 -0.000 0.000 0.985 379 R CB 0.073 30.370 30.300 -0.005 0.000 0.880 379 R HN 0.135 nan 8.270 nan 0.000 0.451 380 E N -0.361 119.787 120.200 -0.086 0.000 2.190 380 E HA -0.039 4.310 4.350 -0.003 0.000 0.191 380 E C 0.798 177.072 176.600 -0.544 0.000 0.978 380 E CA 1.169 57.361 56.400 -0.346 0.000 0.839 380 E CB 0.205 29.626 29.700 -0.464 0.000 0.787 380 E HN 0.192 nan 8.360 nan 0.000 0.473 381 F N -0.946 118.995 119.950 -0.014 0.000 2.581 381 F HA 0.424 4.950 4.527 -0.002 0.000 0.278 381 F C 0.870 176.665 175.800 -0.008 0.000 1.000 381 F CA 0.370 58.363 58.000 -0.012 0.000 1.230 381 F CB 0.678 39.668 39.000 -0.016 0.000 1.008 381 F HN 0.021 nan 8.300 nan 0.000 0.695 382 G N 2.070 110.974 108.800 0.173 0.000 3.405 382 G HA2 0.038 3.997 3.960 -0.003 0.000 0.676 382 G HA3 0.038 3.997 3.960 -0.003 0.000 0.676 382 G C -1.393 173.557 174.900 0.083 0.000 1.039 382 G CA -0.343 44.813 45.100 0.093 0.000 0.855 382 G HN 0.297 nan 8.290 nan 0.000 0.443 391 N N 2.444 121.148 118.700 0.006 0.000 2.895 391 N HA 0.520 5.258 4.740 -0.003 0.000 0.277 391 N C 0.432 175.949 175.510 0.011 0.000 1.185 391 N CA 1.161 54.216 53.050 0.008 0.000 1.106 391 N CB 0.006 38.496 38.487 0.006 0.000 1.422 391 N HN 0.610 nan 8.380 nan 0.000 0.521 392 N N -1.075 117.635 118.700 0.017 0.000 2.523 392 N HA -0.037 4.701 4.740 -0.003 0.000 0.294 392 N C 0.162 175.692 175.510 0.034 0.000 0.764 392 N CA 0.243 53.306 53.050 0.022 0.000 1.116 392 N CB -0.713 37.786 38.487 0.020 0.000 2.231 392 N HN 0.478 nan 8.380 nan 0.000 1.362 393 N N -0.232 118.491 118.700 0.038 0.000 2.966 393 N HA 0.758 5.496 4.740 -0.003 0.000 0.314 393 N C 0.214 175.754 175.510 0.050 0.000 1.397 393 N CA 0.291 53.378 53.050 0.062 0.000 0.776 393 N CB 0.930 39.463 38.487 0.077 0.000 1.576 393 N HN 0.996 nan 8.380 nan 0.000 0.592 394 L N -1.910 119.351 121.223 0.063 0.000 3.086 394 L HA 0.553 4.892 4.340 -0.003 0.000 0.274 394 L C -0.478 176.350 176.870 -0.070 0.000 1.184 394 L CA -0.231 54.620 54.840 0.019 0.000 1.002 394 L CB 0.183 42.275 42.059 0.056 0.000 1.383 394 L HN 0.449 nan 8.230 nan 0.000 0.582 395 I N 1.489 121.988 120.570 -0.118 0.000 2.371 395 I HA 0.333 4.501 4.170 -0.003 0.000 0.282 395 I C 1.384 177.458 176.117 -0.072 0.000 1.031 395 I CA -0.073 61.116 61.300 -0.185 0.000 1.180 395 I CB 1.352 39.111 38.000 -0.401 0.000 1.336 395 I HN 0.347 nan 8.210 nan 0.000 0.467 396 R N 4.092 124.577 120.500 -0.025 0.000 2.081 396 R HA -0.084 4.254 4.340 -0.003 0.000 0.235 396 R C -0.378 175.913 176.300 -0.015 0.000 1.131 396 R CA 1.521 57.615 56.100 -0.009 0.000 0.960 396 R CB 0.397 30.700 30.300 0.005 0.000 0.856 396 R HN 0.671 nan 8.270 nan 0.000 0.436 397 D N -1.196 119.219 120.400 0.025 0.000 2.663 397 D HA 0.210 4.849 4.640 -0.003 0.000 0.233 397 D C -1.798 174.585 176.300 0.139 0.000 1.240 397 D CA -0.514 53.498 54.000 0.020 0.000 0.774 397 D CB 2.366 43.094 40.800 -0.120 0.000 1.443 397 D HN 0.042 nan 8.370 nan 0.000 0.441 398 V N -0.178 119.792 119.914 0.094 0.000 2.604 398 V HA 0.920 5.039 4.120 -0.003 0.000 0.305 398 V C -0.649 175.528 176.094 0.138 0.000 1.043 398 V CA -0.381 61.993 62.300 0.124 0.000 0.888 398 V CB 1.742 33.585 31.823 0.033 0.000 0.995 398 V HN 0.450 nan 8.190 nan 0.000 0.429 399 S N 2.879 118.696 115.700 0.194 0.000 2.503 399 S HA 0.803 5.272 4.470 -0.003 0.000 0.301 399 S C -0.765 173.885 174.600 0.084 0.000 1.087 399 S CA -0.552 57.745 58.200 0.162 0.000 1.042 399 S CB 1.744 65.131 63.200 0.311 0.000 1.043 399 S HN 1.333 nan 8.310 nan 0.000 0.489 400 V N 2.976 122.924 119.914 0.057 0.000 2.569 400 V HA 0.509 4.628 4.120 -0.003 0.000 0.301 400 V C -1.920 174.193 176.094 0.030 0.000 1.044 400 V CA -0.697 61.624 62.300 0.035 0.000 0.874 400 V CB 1.901 33.739 31.823 0.025 0.000 1.002 400 V HN 0.842 nan 8.190 nan 0.000 0.424 401 D N 5.951 126.366 120.400 0.026 0.000 2.414 401 D HA 0.482 5.120 4.640 -0.003 0.000 0.232 401 D C -0.222 176.088 176.300 0.016 0.000 1.070 401 D CA -0.140 53.873 54.000 0.022 0.000 0.839 401 D CB 1.667 42.481 40.800 0.023 0.000 1.079 401 D HN 0.527 nan 8.370 nan 0.000 0.521 402 K N 0.432 120.841 120.400 0.015 0.000 2.209 402 K HA 0.247 4.566 4.320 -0.003 0.000 0.238 402 K C -0.159 176.447 176.600 0.011 0.000 1.028 402 K CA -0.714 55.581 56.287 0.012 0.000 0.935 402 K CB 0.531 33.038 32.500 0.012 0.000 1.162 402 K HN 0.228 nan 8.250 nan 0.000 0.485 403 D N 0.692 121.097 120.400 0.009 0.000 2.802 403 D HA -0.156 4.483 4.640 -0.003 0.000 0.229 403 D C -1.462 174.841 176.300 0.006 0.000 1.203 403 D CA 0.522 54.526 54.000 0.007 0.000 0.712 403 D CB -0.498 40.306 40.800 0.008 0.000 0.973 403 D HN 0.122 nan 8.370 nan 0.000 0.407 404 V N -0.086 119.830 119.914 0.003 0.000 3.126 404 V HA 0.769 4.888 4.120 -0.003 0.000 0.314 404 V C -0.063 176.022 176.094 -0.014 0.000 1.138 404 V CA -0.203 62.097 62.300 0.001 0.000 1.034 404 V CB 2.336 34.162 31.823 0.005 0.000 1.075 404 V HN 0.675 nan 8.190 nan 0.000 0.442 405 C N 1.714 120.999 119.300 -0.025 0.000 2.994 405 C HA 0.853 5.312 4.460 -0.003 0.000 0.305 405 C C -0.855 174.073 174.990 -0.103 0.000 1.251 405 C CA -0.763 58.219 59.018 -0.060 0.000 1.478 405 C CB 0.706 28.412 27.740 -0.058 0.000 1.922 405 C HN 0.597 nan 8.230 nan 0.000 0.472 406 V N 4.303 124.127 119.914 -0.150 0.000 2.350 406 V HA 0.437 4.555 4.120 -0.003 0.000 0.276 406 V C 0.010 175.908 176.094 -0.326 0.000 1.028 406 V CA -0.160 62.008 62.300 -0.220 0.000 0.860 406 V CB 0.849 32.563 31.823 -0.182 0.000 0.990 406 V HN 0.728 nan 8.190 nan 0.000 0.453 407 I N 3.549 123.782 120.570 -0.562 0.000 2.437 407 I HA 0.522 4.691 4.170 -0.003 0.000 0.298 407 I C 0.359 176.115 176.117 -0.602 0.000 0.984 407 I CA -0.085 60.833 61.300 -0.636 0.000 1.214 407 I CB 1.598 39.061 38.000 -0.895 0.000 1.365 407 I HN 0.523 nan 8.210 nan 0.000 0.469 408 S N 3.850 119.374 115.700 -0.293 0.000 2.672 408 S HA 0.558 5.027 4.470 -0.003 0.000 0.291 408 S C -0.741 173.834 174.600 -0.043 0.000 1.145 408 S CA -0.429 57.693 58.200 -0.131 0.000 1.013 408 S CB 1.565 64.714 63.200 -0.085 0.000 1.017 408 S HN 0.285 nan 8.310 nan 0.000 0.487 409 V N 5.032 124.948 119.914 0.004 0.000 2.370 409 V HA 0.574 4.693 4.120 -0.003 0.000 0.283 409 V C -0.263 175.811 176.094 -0.034 0.000 1.023 409 V CA -0.497 61.791 62.300 -0.021 0.000 0.857 409 V CB 1.480 33.259 31.823 -0.073 0.000 0.985 409 V HN 0.631 nan 8.190 nan 0.000 0.443 410 V N 3.540 123.438 119.914 -0.027 0.000 2.604 410 V HA 1.001 5.119 4.120 -0.003 0.000 0.305 410 V C 0.356 176.432 176.094 -0.030 0.000 1.043 410 V CA -0.097 62.192 62.300 -0.018 0.000 0.888 410 V CB 1.953 33.781 31.823 0.007 0.000 0.995 410 V HN 1.074 nan 8.190 nan 0.000 0.429 411 G N 2.088 110.869 108.800 -0.031 0.000 2.476 411 G HA2 0.539 4.497 3.960 -0.003 0.000 0.309 411 G HA3 0.539 4.497 3.960 -0.003 0.000 0.309 411 G C 0.175 175.061 174.900 -0.025 0.000 1.575 411 G CA 0.171 45.253 45.100 -0.030 0.000 0.913 411 G HN 0.978 nan 8.290 nan 0.000 0.623 412 A N 0.750 123.560 122.820 -0.017 0.000 2.019 412 A HA 0.254 4.572 4.320 -0.003 0.000 0.219 412 A C 2.436 180.011 177.584 -0.014 0.000 1.164 412 A CA 2.523 54.553 52.037 -0.011 0.000 0.644 412 A CB -0.312 18.683 19.000 -0.008 0.000 0.805 412 A HN 1.699 nan 8.150 nan 0.000 0.449 413 G N -1.128 107.661 108.800 -0.018 0.000 2.744 413 G HA2 0.007 3.965 3.960 -0.003 0.000 0.211 413 G HA3 0.007 3.965 3.960 -0.003 0.000 0.211 413 G C 1.366 176.252 174.900 -0.023 0.000 1.143 413 G CA 0.633 45.723 45.100 -0.017 0.000 0.788 413 G HN 0.491 nan 8.290 nan 0.000 0.534 414 M N -0.223 119.357 119.600 -0.034 0.000 2.319 414 M HA 0.079 4.558 4.480 -0.003 0.000 0.265 414 M C 1.560 177.841 176.300 -0.032 0.000 1.068 414 M CA 0.306 55.578 55.300 -0.047 0.000 1.118 414 M CB 0.012 32.572 32.600 -0.068 0.000 1.395 414 M HN 0.018 nan 8.290 nan 0.000 0.435 415 R N 1.094 121.582 120.500 -0.020 0.000 2.484 415 R HA 0.087 4.425 4.340 -0.003 0.000 0.293 415 R C 0.839 177.133 176.300 -0.009 0.000 1.023 415 R CA 1.067 57.160 56.100 -0.012 0.000 1.037 415 R CB 0.081 30.378 30.300 -0.005 0.000 0.951 415 R HN 0.526 nan 8.270 nan 0.000 0.418 416 G N 2.547 111.342 108.800 -0.007 0.000 2.245 416 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.264 416 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.264 416 G C 0.209 175.105 174.900 -0.007 0.000 0.985 416 G CA 0.319 45.416 45.100 -0.005 0.000 0.625 416 G HN 0.894 nan 8.290 nan 0.000 0.536 417 A N 1.096 123.909 122.820 -0.012 0.000 2.785 417 A HA 0.510 4.829 4.320 -0.003 0.000 0.294 417 A C 0.840 178.416 177.584 -0.013 0.000 1.597 417 A CA 0.469 52.498 52.037 -0.013 0.000 1.283 417 A CB -0.174 18.814 19.000 -0.019 0.000 1.088 417 A HN 0.490 nan 8.150 nan 0.000 0.568 418 K N 1.030 121.426 120.400 -0.006 0.000 2.472 418 K HA 0.261 4.579 4.320 -0.003 0.000 0.280 418 K C 1.262 177.861 176.600 -0.002 0.000 1.028 418 K CA 1.098 57.384 56.287 -0.002 0.000 1.045 418 K CB 0.223 32.725 32.500 0.002 0.000 0.902 418 K HN 1.150 nan 8.250 nan 0.000 0.478 419 G N 2.601 111.399 108.800 -0.004 0.000 2.238 419 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.217 419 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.217 419 G C 0.701 175.592 174.900 -0.015 0.000 0.996 419 G CA 0.075 45.175 45.100 0.000 0.000 0.632 419 G HN 0.572 nan 8.290 nan 0.000 0.503 420 I N 2.083 122.627 120.570 -0.044 0.000 2.179 420 I HA 0.248 4.416 4.170 -0.003 0.000 0.242 420 I C 2.991 178.988 176.117 -0.199 0.000 1.088 420 I CA 2.656 63.897 61.300 -0.099 0.000 1.357 420 I CB -0.634 37.293 38.000 -0.122 0.000 1.051 420 I HN 0.528 nan 8.210 nan 0.000 0.409 421 A N 0.272 122.975 122.820 -0.195 0.000 1.892 421 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 421 A C 2.475 179.920 177.584 -0.232 0.000 1.188 421 A CA 2.068 53.919 52.037 -0.310 0.000 0.631 421 A CB -1.839 17.114 19.000 -0.079 0.000 0.822 421 A HN 0.516 nan 8.150 nan 0.000 0.447 422 G N -0.586 108.193 108.800 -0.034 0.000 2.476 422 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.218 422 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.218 422 G C 1.706 176.621 174.900 0.024 0.000 1.164 422 G CA 1.269 46.395 45.100 0.042 0.000 0.768 422 G HN 0.597 nan 8.290 nan 0.000 0.560 423 K N -0.303 120.101 120.400 0.006 0.000 2.026 423 K HA -0.031 4.288 4.320 -0.003 0.000 0.208 423 K C 2.678 179.357 176.600 0.133 0.000 1.048 423 K CA 1.267 57.620 56.287 0.108 0.000 0.929 423 K CB -0.371 32.254 32.500 0.209 0.000 0.713 423 K HN 0.262 nan 8.250 nan 0.000 0.439 424 I N 0.736 121.197 120.570 -0.182 0.000 2.151 424 I HA -0.236 3.933 4.170 -0.003 0.000 0.243 424 I C 2.142 178.117 176.117 -0.237 0.000 1.080 424 I CA 1.612 62.683 61.300 -0.382 0.000 1.339 424 I CB -0.964 36.545 38.000 -0.818 0.000 1.039 424 I HN 0.208 nan 8.210 nan 0.000 0.409 425 F N 0.085 119.959 119.950 -0.128 0.000 2.234 425 F HA -0.133 4.393 4.527 -0.002 0.000 0.296 425 F C 2.666 178.413 175.800 -0.089 0.000 1.089 425 F CA 1.288 59.173 58.000 -0.192 0.000 1.343 425 F CB -0.899 37.979 39.000 -0.204 0.000 1.040 425 F HN 0.043 nan 8.300 nan 0.000 0.498 426 T N 0.241 114.879 114.554 0.141 0.000 2.720 426 T HA -0.244 4.104 4.350 -0.003 0.000 0.268 426 T C 2.229 176.980 174.700 0.084 0.000 1.037 426 T CA 1.305 63.460 62.100 0.091 0.000 1.144 426 T CB -0.516 68.396 68.868 0.074 0.000 0.864 426 T HN 0.329 nan 8.240 nan 0.000 0.444 427 A N 0.981 123.869 122.820 0.113 0.000 1.858 427 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 427 A C 2.590 180.241 177.584 0.111 0.000 1.190 427 A CA 1.569 53.678 52.037 0.120 0.000 0.617 427 A CB -1.141 17.996 19.000 0.228 0.000 0.827 427 A HN 0.344 nan 8.150 nan 0.000 0.443 428 V N 0.235 120.217 119.914 0.113 0.000 2.324 428 V HA -0.274 3.844 4.120 -0.003 0.000 0.250 428 V C 2.934 179.077 176.094 0.081 0.000 1.060 428 V CA 2.535 64.899 62.300 0.108 0.000 1.042 428 V CB -0.900 30.952 31.823 0.048 0.000 0.650 428 V HN 0.768 nan 8.190 nan 0.000 0.450 429 S N -0.307 115.429 115.700 0.060 0.000 2.355 429 S HA -0.243 4.226 4.470 -0.003 0.000 0.222 429 S C 1.912 176.537 174.600 0.041 0.000 1.031 429 S CA 1.820 60.045 58.200 0.041 0.000 0.993 429 S CB -0.395 62.824 63.200 0.031 0.000 0.859 429 S HN 0.718 nan 8.310 nan 0.000 0.453 430 E N 0.900 121.126 120.200 0.044 0.000 2.267 430 E HA -0.106 4.243 4.350 -0.003 0.000 0.197 430 E C 2.000 178.622 176.600 0.036 0.000 0.998 430 E CA 1.272 57.693 56.400 0.034 0.000 0.830 430 E CB -0.189 29.528 29.700 0.029 0.000 0.751 430 E HN 0.766 nan 8.360 nan 0.000 0.491 431 S N -0.929 114.802 115.700 0.051 0.000 2.593 431 S HA 0.164 4.632 4.470 -0.003 0.000 0.217 431 S C 1.422 176.051 174.600 0.048 0.000 0.966 431 S CA 0.342 58.574 58.200 0.053 0.000 0.914 431 S CB 0.524 63.769 63.200 0.075 0.000 0.776 431 S HN 0.332 nan 8.310 nan 0.000 0.523 432 G N 0.249 109.074 108.800 0.043 0.000 2.132 432 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.228 432 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.228 432 G C 0.068 174.993 174.900 0.043 0.000 1.000 432 G CA -0.138 44.983 45.100 0.036 0.000 0.693 432 G HN 1.352 nan 8.290 nan 0.000 0.515 433 A N -0.261 122.593 122.820 0.056 0.000 2.304 433 A HA 0.759 5.077 4.320 -0.003 0.000 0.323 433 A C -0.056 177.559 177.584 0.053 0.000 1.195 433 A CA -0.102 51.975 52.037 0.067 0.000 0.826 433 A CB 0.825 19.890 19.000 0.109 0.000 1.184 433 A HN 0.765 nan 8.150 nan 0.000 0.496 434 N N 1.751 120.477 118.700 0.043 0.000 2.422 434 N HA 0.359 5.097 4.740 -0.003 0.000 0.264 434 N C -0.694 174.834 175.510 0.030 0.000 1.063 434 N CA -0.201 52.862 53.050 0.021 0.000 0.959 434 N CB 0.602 39.098 38.487 0.015 0.000 1.087 434 N HN 0.361 nan 8.380 nan 0.000 0.483 435 I N 4.088 124.651 120.570 -0.012 0.000 2.436 435 I HA 0.083 4.251 4.170 -0.003 0.000 0.289 435 I C 1.376 177.482 176.117 -0.019 0.000 1.083 435 I CA -0.366 60.923 61.300 -0.018 0.000 1.372 435 I CB 0.063 37.945 38.000 -0.197 0.000 1.408 435 I HN 0.728 nan 8.210 nan 0.000 0.516 436 K N 4.148 124.567 120.400 0.031 0.000 2.211 436 K HA 0.284 4.603 4.320 -0.003 0.000 0.201 436 K C 0.643 177.244 176.600 0.001 0.000 1.052 436 K CA 0.758 57.054 56.287 0.015 0.000 0.973 436 K CB 0.565 33.082 32.500 0.029 0.000 0.766 436 K HN 0.664 nan 8.250 nan 0.000 0.466 437 M N 0.753 120.366 119.600 0.023 0.000 2.465 437 M HA 0.391 4.869 4.480 -0.003 0.000 0.284 437 M C -2.052 174.276 176.300 0.047 0.000 1.212 437 M CA -0.622 54.685 55.300 0.011 0.000 0.910 437 M CB 2.067 34.677 32.600 0.016 0.000 1.725 437 M HN -0.106 nan 8.290 nan 0.000 0.477 438 I N 2.715 123.293 120.570 0.013 0.000 2.582 438 I HA 0.774 4.942 4.170 -0.003 0.000 0.292 438 I C -0.824 175.337 176.117 0.072 0.000 1.066 438 I CA -0.725 60.612 61.300 0.062 0.000 1.053 438 I CB 2.247 40.204 38.000 -0.071 0.000 1.241 438 I HN 0.768 nan 8.210 nan 0.000 0.421 439 A N 5.615 128.507 122.820 0.121 0.000 2.414 439 A HA 0.627 4.946 4.320 -0.003 0.000 0.286 439 A C -1.082 176.565 177.584 0.106 0.000 1.073 439 A CA -0.465 51.624 52.037 0.086 0.000 0.727 439 A CB 1.575 20.609 19.000 0.057 0.000 1.215 439 A HN 0.705 nan 8.150 nan 0.000 0.430 440 Q N 2.747 122.601 119.800 0.090 0.000 2.292 440 Q HA 0.548 4.886 4.340 -0.003 0.000 0.270 440 Q C 0.103 176.131 176.000 0.048 0.000 1.024 440 Q CA -0.451 55.399 55.803 0.078 0.000 0.768 440 Q CB 1.737 30.532 28.738 0.095 0.000 1.250 440 Q HN 0.956 nan 8.270 nan 0.000 0.447 441 G N 0.918 109.739 108.800 0.035 0.000 2.621 441 G HA2 0.067 4.025 3.960 -0.003 0.000 0.271 441 G HA3 0.067 4.025 3.960 -0.003 0.000 0.271 441 G C 0.697 175.608 174.900 0.019 0.000 1.236 441 G CA 0.148 45.261 45.100 0.022 0.000 0.958 441 G HN 0.679 nan 8.290 nan 0.000 0.512 442 S N -1.079 114.628 115.700 0.013 0.000 2.447 442 S HA -0.084 4.384 4.470 -0.003 0.000 0.233 442 S C 1.503 176.109 174.600 0.009 0.000 1.006 442 S CA 1.206 59.413 58.200 0.011 0.000 0.957 442 S CB -0.495 62.710 63.200 0.007 0.000 0.773 442 S HN 1.008 nan 8.310 nan 0.000 0.507 443 S N 1.526 117.232 115.700 0.010 0.000 2.473 443 S HA 0.365 4.833 4.470 -0.003 0.000 0.312 443 S C -0.348 174.257 174.600 0.008 0.000 1.087 443 S CA -0.738 57.467 58.200 0.009 0.000 1.077 443 S CB 0.557 63.763 63.200 0.010 0.000 1.065 443 S HN 0.479 nan 8.310 nan 0.000 0.510 444 E N 2.625 122.828 120.200 0.004 0.000 3.187 444 E HA 0.058 4.406 4.350 -0.003 0.000 0.297 444 E C 0.341 176.936 176.600 -0.009 0.000 1.515 444 E CA -0.168 56.232 56.400 -0.001 0.000 1.641 444 E CB -0.348 29.349 29.700 -0.005 0.000 1.314 444 E HN 0.609 nan 8.360 nan 0.000 0.462 445 V N 0.314 120.227 119.914 -0.003 0.000 3.621 445 V HA 0.031 4.149 4.120 -0.003 0.000 0.263 445 V C 0.430 176.520 176.094 -0.006 0.000 1.272 445 V CA 0.073 62.370 62.300 -0.006 0.000 1.080 445 V CB 0.176 32.002 31.823 0.005 0.000 0.816 445 V HN 0.411 nan 8.190 nan 0.000 0.451 446 N N 0.628 119.330 118.700 0.003 0.000 2.371 446 N HA 0.415 5.153 4.740 -0.003 0.000 0.291 446 N C -1.582 173.944 175.510 0.027 0.000 1.053 446 N CA -0.301 52.756 53.050 0.012 0.000 0.870 446 N CB 2.107 40.609 38.487 0.024 0.000 1.503 446 N HN 0.151 nan 8.380 nan 0.000 0.485 447 I N 2.146 122.737 120.570 0.035 0.000 2.354 447 I HA 0.219 4.387 4.170 -0.003 0.000 0.286 447 I C -0.019 176.206 176.117 0.180 0.000 1.007 447 I CA -0.391 60.972 61.300 0.105 0.000 1.167 447 I CB 1.400 39.426 38.000 0.044 0.000 1.320 447 I HN 0.297 nan 8.210 nan 0.000 0.458 448 S N 6.624 122.429 115.700 0.176 0.000 2.525 448 S HA 0.764 5.232 4.470 -0.003 0.000 0.290 448 S C -0.545 174.219 174.600 0.273 0.000 1.152 448 S CA -0.515 57.755 58.200 0.116 0.000 1.072 448 S CB 1.121 64.343 63.200 0.037 0.000 1.027 448 S HN 0.477 nan 8.310 nan 0.000 0.500 449 F N -0.426 119.576 119.950 0.087 0.000 2.715 449 F HA 0.882 5.407 4.527 -0.003 0.000 0.318 449 F C -1.499 174.323 175.800 0.037 0.000 1.141 449 F CA -1.309 56.737 58.000 0.077 0.000 0.950 449 F CB 0.783 39.878 39.000 0.159 0.000 1.374 449 F HN 0.249 nan 8.300 nan 0.000 0.477 450 V N 2.407 122.454 119.914 0.221 0.000 2.588 450 V HA 0.700 4.818 4.120 -0.003 0.000 0.304 450 V C -0.258 175.938 176.094 0.169 0.000 1.042 450 V CA -0.620 61.731 62.300 0.086 0.000 0.877 450 V CB 1.519 33.367 31.823 0.041 0.000 0.996 450 V HN 0.876 nan 8.190 nan 0.000 0.425 451 I N -0.649 119.988 120.570 0.112 0.000 3.174 451 I HA 0.729 4.897 4.170 -0.003 0.000 0.313 451 I C -0.779 175.373 176.117 0.058 0.000 1.155 451 I CA -1.022 60.350 61.300 0.121 0.000 0.977 451 I CB 1.991 40.106 38.000 0.192 0.000 1.248 451 I HN 0.294 nan 8.210 nan 0.000 0.453 452 D N 2.070 122.502 120.400 0.053 0.000 2.443 452 D HA 0.023 4.662 4.640 -0.003 0.000 0.239 452 D C 0.809 177.125 176.300 0.028 0.000 1.136 452 D CA 0.356 54.376 54.000 0.033 0.000 0.879 452 D CB 1.371 42.190 40.800 0.031 0.000 1.195 452 D HN 0.743 nan 8.370 nan 0.000 0.443 453 E N 2.090 122.299 120.200 0.015 0.000 2.118 453 E HA -0.224 4.125 4.350 -0.003 0.000 0.195 453 E C 1.264 177.872 176.600 0.013 0.000 0.992 453 E CA 1.572 57.977 56.400 0.008 0.000 0.804 453 E CB 0.157 29.859 29.700 0.003 0.000 0.741 453 E HN 0.373 nan 8.360 nan 0.000 0.458 454 K N -0.099 120.311 120.400 0.016 0.000 2.160 454 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 454 K C 1.199 177.813 176.600 0.023 0.000 1.047 454 K CA 1.762 58.059 56.287 0.017 0.000 0.930 454 K CB -0.178 32.333 32.500 0.018 0.000 0.720 454 K HN 0.288 nan 8.250 nan 0.000 0.450 455 D N 0.462 120.882 120.400 0.033 0.000 2.360 455 D HA -0.006 4.633 4.640 -0.003 0.000 0.210 455 D C 1.535 177.867 176.300 0.053 0.000 1.047 455 D CA -0.091 53.937 54.000 0.047 0.000 0.854 455 D CB 0.168 41.005 40.800 0.062 0.000 0.936 455 D HN -0.043 nan 8.370 nan 0.000 0.514 456 L N 1.099 122.345 121.223 0.038 0.000 1.991 456 L HA -0.229 4.109 4.340 -0.003 0.000 0.221 456 L C 1.894 178.783 176.870 0.031 0.000 1.079 456 L CA 1.779 56.635 54.840 0.027 0.000 0.778 456 L CB -0.597 41.464 42.059 0.003 0.000 0.893 456 L HN 0.241 nan 8.230 nan 0.000 0.437 457 L N 0.145 121.381 121.223 0.022 0.000 1.989 457 L HA -0.276 4.063 4.340 -0.003 0.000 0.211 457 L C 2.388 179.277 176.870 0.030 0.000 1.071 457 L CA 2.144 56.994 54.840 0.017 0.000 0.749 457 L CB -0.837 41.226 42.059 0.007 0.000 0.890 457 L HN 0.482 nan 8.230 nan 0.000 0.431 458 N N -0.665 118.058 118.700 0.037 0.000 2.244 458 N HA -0.190 4.549 4.740 -0.003 0.000 0.183 458 N C 1.863 177.415 175.510 0.070 0.000 1.016 458 N CA 1.440 54.517 53.050 0.045 0.000 0.866 458 N CB -0.724 37.787 38.487 0.041 0.000 0.980 458 N HN 0.464 nan 8.380 nan 0.000 0.430 459 C N 0.568 119.921 119.300 0.089 0.000 2.466 459 C HA 0.035 4.493 4.460 -0.003 0.000 0.278 459 C C 2.685 177.764 174.990 0.149 0.000 1.288 459 C CA 0.358 59.457 59.018 0.135 0.000 1.722 459 C CB -0.866 26.979 27.740 0.175 0.000 2.017 459 C HN 0.194 nan 8.230 nan 0.000 0.488 460 V N 1.895 121.877 119.914 0.113 0.000 2.453 460 V HA -0.113 4.005 4.120 -0.003 0.000 0.247 460 V C 2.764 178.936 176.094 0.130 0.000 1.048 460 V CA 1.624 63.995 62.300 0.118 0.000 1.049 460 V CB -0.862 31.001 31.823 0.067 0.000 0.672 460 V HN 0.430 nan 8.190 nan 0.000 0.457 461 R N 0.852 121.402 120.500 0.084 0.000 2.091 461 R HA -0.208 4.131 4.340 -0.003 0.000 0.238 461 R C 2.273 178.641 176.300 0.113 0.000 1.136 461 R CA 1.930 58.074 56.100 0.073 0.000 0.959 461 R CB -0.589 29.733 30.300 0.037 0.000 0.856 461 R HN 0.501 nan 8.270 nan 0.000 0.437 462 K N 0.663 121.128 120.400 0.108 0.000 2.007 462 K HA -0.075 4.243 4.320 -0.003 0.000 0.206 462 K C 2.013 178.688 176.600 0.125 0.000 1.047 462 K CA 0.881 57.224 56.287 0.092 0.000 0.937 462 K CB -0.371 32.181 32.500 0.086 0.000 0.718 462 K HN -0.088 nan 8.250 nan 0.000 0.438 463 L N 1.401 122.758 121.223 0.223 0.000 2.013 463 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 463 L C 2.600 179.670 176.870 0.332 0.000 1.073 463 L CA 2.016 57.085 54.840 0.381 0.000 0.753 463 L CB -1.358 40.910 42.059 0.348 0.000 0.890 463 L HN 0.506 nan 8.230 nan 0.000 0.432 464 H N -0.029 119.135 119.070 0.157 0.000 2.321 464 H HA -0.146 4.408 4.556 -0.003 0.000 0.300 464 H C 2.079 177.445 175.328 0.065 0.000 1.087 464 H CA 1.971 58.087 56.048 0.114 0.000 1.319 464 H CB 0.358 30.165 29.762 0.076 0.000 1.379 464 H HN 0.438 nan 8.280 nan 0.000 0.501 465 E N 0.284 120.591 120.200 0.178 0.000 2.077 465 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 465 E C 2.388 178.940 176.600 -0.080 0.000 0.989 465 E CA 1.337 57.777 56.400 0.066 0.000 0.800 465 E CB 0.090 29.820 29.700 0.050 0.000 0.746 465 E HN 0.338 nan 8.360 nan 0.000 0.452 466 K N -0.293 119.994 120.400 -0.187 0.000 2.062 466 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 466 K C 1.235 177.488 176.600 -0.579 0.000 1.051 466 K CA 1.169 57.160 56.287 -0.493 0.000 0.941 466 K CB 0.101 32.094 32.500 -0.846 0.000 0.719 466 K HN 0.030 nan 8.250 nan 0.000 0.440 467 F N -0.401 119.514 119.950 -0.059 0.000 2.694 467 F HA 0.206 4.732 4.527 -0.003 0.000 0.292 467 F C 1.619 177.346 175.800 -0.120 0.000 1.121 467 F CA -0.259 57.696 58.000 -0.076 0.000 1.352 467 F CB 0.271 39.235 39.000 -0.060 0.000 1.107 467 F HN -0.064 nan 8.300 nan 0.000 0.597 468 I N 0.294 120.820 120.570 -0.073 0.000 2.834 468 I HA 0.013 4.181 4.170 -0.003 0.000 0.239 468 I C 1.245 177.268 176.117 -0.157 0.000 1.073 468 I CA 0.607 61.784 61.300 -0.205 0.000 1.459 468 I CB -1.158 36.483 38.000 -0.599 0.000 1.288 468 I HN 0.084 nan 8.210 nan 0.000 0.455 469 E N 0.000 120.093 120.200 -0.178 0.000 2.725 469 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 469 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 469 E CB 0.000 29.718 29.700 0.030 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440