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 1tli_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.026 0.000 1.063 1 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 1 I CB 0.000 37.767 38.000 -0.388 0.000 1.214 2 T N 3.210 117.746 114.554 -0.029 0.000 2.799 2 T HA 0.791 5.140 4.350 -0.000 0.000 0.286 2 T C 0.073 174.770 174.700 -0.006 0.000 0.973 2 T CA -0.082 62.017 62.100 -0.002 0.000 1.035 2 T CB 1.428 70.296 68.868 0.000 0.000 0.932 2 T HN 0.929 nan 8.240 nan 0.000 0.469 3 G N 1.703 110.514 108.800 0.018 0.000 2.428 3 G HA2 0.492 4.452 3.960 -0.000 0.000 0.305 3 G HA3 0.492 4.452 3.960 -0.000 0.000 0.305 3 G C -1.224 173.717 174.900 0.068 0.000 1.260 3 G CA -0.668 44.449 45.100 0.027 0.000 0.853 3 G HN 0.575 nan 8.290 nan 0.000 0.480 4 T N 1.335 115.960 114.554 0.119 0.000 2.795 4 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 4 T C 0.303 175.095 174.700 0.153 0.000 0.980 4 T CA -0.092 62.090 62.100 0.136 0.000 1.012 4 T CB 1.275 70.257 68.868 0.191 0.000 0.936 4 T HN 0.513 nan 8.240 nan 0.000 0.457 5 S N 2.501 118.266 115.700 0.108 0.000 2.549 5 S HA 0.500 4.970 4.470 -0.000 0.000 0.279 5 S C 0.499 175.171 174.600 0.120 0.000 1.321 5 S CA -0.399 57.862 58.200 0.102 0.000 1.054 5 S CB 0.908 64.143 63.200 0.057 0.000 0.899 5 S HN 0.803 nan 8.310 nan 0.000 0.497 6 T N 1.471 116.111 114.554 0.143 0.000 2.671 6 T HA 0.582 4.932 4.350 -0.000 0.000 0.300 6 T C -1.716 173.051 174.700 0.111 0.000 1.238 6 T CA -0.505 61.675 62.100 0.135 0.000 1.020 6 T CB 0.967 69.952 68.868 0.196 0.000 1.503 6 T HN 0.295 nan 8.240 nan 0.000 0.497 7 V N 1.519 121.481 119.914 0.080 0.000 2.531 7 V HA 0.792 4.912 4.120 -0.000 0.000 0.301 7 V C 0.754 176.867 176.094 0.033 0.000 1.034 7 V CA -0.288 62.044 62.300 0.053 0.000 0.865 7 V CB 1.219 33.063 31.823 0.036 0.000 0.995 7 V HN 1.086 nan 8.190 nan 0.000 0.424 8 G N 2.156 110.980 108.800 0.041 0.000 2.667 8 G HA2 0.736 4.695 3.960 -0.000 0.000 0.310 8 G HA3 0.736 4.695 3.960 -0.000 0.000 0.310 8 G C -1.393 173.515 174.900 0.014 0.000 1.259 8 G CA -0.753 44.376 45.100 0.048 0.000 1.019 8 G HN 0.727 nan 8.290 nan 0.000 0.496 9 V N -0.794 119.126 119.914 0.011 0.000 2.789 9 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 9 V C 0.179 176.064 176.094 -0.348 0.000 1.073 9 V CA 0.557 62.794 62.300 -0.105 0.000 0.921 9 V CB 1.726 33.545 31.823 -0.006 0.000 1.009 9 V HN 1.529 nan 8.190 nan 0.000 0.426 10 G N 4.620 113.117 108.800 -0.505 0.000 2.706 10 G HA2 0.646 4.606 3.960 -0.000 0.000 0.307 10 G HA3 0.646 4.606 3.960 -0.000 0.000 0.307 10 G C -1.706 172.877 174.900 -0.529 0.000 1.307 10 G CA -0.937 43.694 45.100 -0.781 0.000 0.790 10 G HN 0.777 nan 8.290 nan 0.000 0.503 11 R N -0.600 119.697 120.500 -0.337 0.000 2.561 11 R HA 0.577 4.917 4.340 -0.000 0.000 0.297 11 R C 0.488 176.709 176.300 -0.131 0.000 0.969 11 R CA -0.294 55.748 56.100 -0.096 0.000 0.879 11 R CB 1.738 32.123 30.300 0.141 0.000 1.178 11 R HN 0.821 nan 8.270 nan 0.000 0.445 12 G N 0.786 109.493 108.800 -0.154 0.000 2.588 12 G HA2 0.127 4.087 3.960 -0.000 0.000 0.278 12 G HA3 0.127 4.087 3.960 -0.000 0.000 0.278 12 G C 0.933 175.792 174.900 -0.069 0.000 1.307 12 G CA -0.588 44.417 45.100 -0.159 0.000 1.016 12 G HN 0.399 nan 8.290 nan 0.000 0.503 13 V N -0.043 119.839 119.914 -0.053 0.000 2.392 13 V HA -0.131 3.988 4.120 -0.000 0.000 0.249 13 V C 2.520 178.629 176.094 0.023 0.000 1.059 13 V CA 1.390 63.689 62.300 -0.002 0.000 1.051 13 V CB -0.555 31.274 31.823 0.011 0.000 0.658 13 V HN 0.463 nan 8.190 nan 0.000 0.455 14 L N 0.063 121.299 121.223 0.023 0.000 2.612 14 L HA 0.300 4.640 4.340 -0.000 0.000 0.230 14 L C 1.719 178.601 176.870 0.021 0.000 1.140 14 L CA 0.810 55.667 54.840 0.029 0.000 0.896 14 L CB -0.405 41.675 42.059 0.035 0.000 1.065 14 L HN 0.561 nan 8.230 nan 0.000 0.447 15 G N 0.371 109.181 108.800 0.017 0.000 2.175 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 15 G C 0.007 174.919 174.900 0.019 0.000 0.982 15 G CA 0.207 45.323 45.100 0.028 0.000 0.641 15 G HN 0.530 nan 8.290 nan 0.000 0.527 16 D N 0.468 120.861 120.400 -0.011 0.000 2.304 16 D HA 0.413 5.052 4.640 -0.000 0.000 0.250 16 D C 0.198 176.462 176.300 -0.061 0.000 1.107 16 D CA -0.232 53.749 54.000 -0.032 0.000 0.885 16 D CB 1.225 41.998 40.800 -0.045 0.000 1.192 16 D HN 0.484 nan 8.370 nan 0.000 0.436 17 Q N 1.308 121.087 119.800 -0.034 0.000 2.243 17 Q HA 0.309 4.649 4.340 -0.000 0.000 0.252 17 Q C -0.708 175.212 176.000 -0.132 0.000 0.909 17 Q CA -0.722 55.063 55.803 -0.030 0.000 0.922 17 Q CB 0.945 29.736 28.738 0.090 0.000 1.215 17 Q HN 0.597 nan 8.270 nan 0.000 0.427 18 K N 2.234 122.506 120.400 -0.213 0.000 2.532 18 K HA 0.432 4.752 4.320 -0.000 0.000 0.265 18 K C -1.155 175.313 176.600 -0.219 0.000 0.948 18 K CA -1.005 55.098 56.287 -0.307 0.000 0.842 18 K CB 1.122 33.204 32.500 -0.696 0.000 1.392 18 K HN 0.450 nan 8.250 nan 0.000 0.436 19 N N 1.954 120.581 118.700 -0.123 0.000 2.518 19 N HA 0.420 5.159 4.740 -0.000 0.000 0.283 19 N C -0.277 175.241 175.510 0.013 0.000 1.119 19 N CA -0.288 52.739 53.050 -0.038 0.000 0.983 19 N CB 0.924 39.421 38.487 0.017 0.000 1.139 19 N HN 0.561 nan 8.380 nan 0.000 0.465 20 I N -1.359 119.204 120.570 -0.012 0.000 2.769 20 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 20 I C -0.649 175.486 176.117 0.032 0.000 1.128 20 I CA -1.098 60.219 61.300 0.030 0.000 1.031 20 I CB 2.001 39.942 38.000 -0.099 0.000 1.235 20 I HN 0.163 nan 8.210 nan 0.000 0.423 21 N N 2.857 121.601 118.700 0.074 0.000 2.430 21 N HA 0.466 5.205 4.740 -0.000 0.000 0.265 21 N C -0.376 175.198 175.510 0.106 0.000 1.100 21 N CA -0.084 53.007 53.050 0.068 0.000 0.961 21 N CB 1.267 39.766 38.487 0.020 0.000 1.075 21 N HN 0.806 nan 8.380 nan 0.000 0.478 22 T N -1.332 113.284 114.554 0.104 0.000 2.864 22 T HA 0.581 4.931 4.350 -0.000 0.000 0.289 22 T C -0.415 174.405 174.700 0.200 0.000 1.082 22 T CA -0.795 61.391 62.100 0.144 0.000 1.009 22 T CB 1.785 70.790 68.868 0.228 0.000 1.234 22 T HN 0.149 nan 8.240 nan 0.000 0.526 23 T N 1.409 116.123 114.554 0.267 0.000 2.848 23 T HA 0.499 4.848 4.350 -0.000 0.000 0.285 23 T C -1.943 172.969 174.700 0.352 0.000 0.995 23 T CA -0.477 61.778 62.100 0.259 0.000 0.970 23 T CB 1.001 69.971 68.868 0.169 0.000 0.976 23 T HN 0.642 nan 8.240 nan 0.000 0.441 24 Y N 2.229 122.597 120.300 0.113 0.000 2.331 24 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 24 Y C -0.022 175.870 175.900 -0.012 0.000 0.976 24 Y CA -0.772 57.282 58.100 -0.077 0.000 1.137 24 Y CB 1.373 39.713 38.460 -0.199 0.000 1.172 24 Y HN 0.572 nan 8.280 nan 0.000 0.478 25 S N 4.786 120.146 115.700 -0.566 0.000 2.592 25 S HA 0.385 4.855 4.470 -0.000 0.000 0.151 25 S C 0.001 174.342 174.600 -0.431 0.000 1.280 25 S CA 0.377 58.292 58.200 -0.475 0.000 1.187 25 S CB -0.468 62.676 63.200 -0.094 0.000 1.471 25 S HN 1.052 nan 8.310 nan 0.000 0.409 26 T N 1.405 115.446 114.554 -0.855 0.000 13.332 26 T HA -0.238 4.112 4.350 -0.000 0.000 0.417 26 T C -0.039 174.357 174.700 -0.507 0.000 1.456 26 T CA 1.669 63.464 62.100 -0.508 0.000 2.379 26 T CB -1.463 67.263 68.868 -0.235 0.000 2.783 26 T HN 0.617 nan 8.240 nan 0.000 0.576 27 Y N -0.112 119.988 120.300 -0.332 0.000 2.545 27 Y HA 0.631 5.181 4.550 -0.000 0.000 0.324 27 Y C -0.048 175.602 175.900 -0.417 0.000 1.220 27 Y CA -0.963 56.930 58.100 -0.345 0.000 1.290 27 Y CB 0.710 38.842 38.460 -0.548 0.000 1.355 27 Y HN 0.276 nan 8.280 nan 0.000 0.516 28 Y N 0.586 120.944 120.300 0.098 0.000 2.328 28 Y HA 0.344 4.894 4.550 -0.000 0.000 0.337 28 Y C -1.016 174.891 175.900 0.012 0.000 1.008 28 Y CA -0.636 57.570 58.100 0.177 0.000 1.129 28 Y CB 0.414 39.013 38.460 0.230 0.000 1.185 28 Y HN 0.369 nan 8.280 nan 0.000 0.476 29 Y N 2.350 122.857 120.300 0.344 0.000 2.457 29 Y HA 0.416 4.966 4.550 -0.001 0.000 0.333 29 Y C -0.169 175.797 175.900 0.110 0.000 1.119 29 Y CA -1.177 57.062 58.100 0.232 0.000 1.143 29 Y CB 1.180 39.713 38.460 0.123 0.000 1.230 29 Y HN 0.382 nan 8.280 nan 0.000 0.469 30 L N 3.467 124.772 121.223 0.137 0.000 2.404 30 L HA 0.233 4.573 4.340 -0.000 0.000 0.277 30 L C -0.344 176.424 176.870 -0.170 0.000 1.184 30 L CA 0.241 54.845 54.840 -0.393 0.000 1.013 30 L CB -0.237 41.374 42.059 -0.746 0.000 1.318 30 L HN 0.555 nan 8.230 nan 0.000 0.435 31 Q N 2.235 122.012 119.800 -0.037 0.000 2.295 31 Q HA 0.170 4.509 4.340 -0.000 0.000 0.259 31 Q C -1.519 174.428 176.000 -0.088 0.000 0.966 31 Q CA -0.683 55.035 55.803 -0.142 0.000 0.763 31 Q CB 2.117 30.741 28.738 -0.188 0.000 1.283 31 Q HN 0.329 nan 8.270 nan 0.000 0.445 32 D N 3.007 123.326 120.400 -0.134 0.000 2.359 32 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 32 D C -0.228 175.935 176.300 -0.229 0.000 1.118 32 D CA -0.149 53.772 54.000 -0.131 0.000 0.844 32 D CB 0.918 41.588 40.800 -0.217 0.000 1.059 32 D HN 0.656 nan 8.370 nan 0.000 0.493 33 N N 1.188 119.802 118.700 -0.143 0.000 2.336 33 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 33 N C 1.260 176.704 175.510 -0.109 0.000 1.113 33 N CA 0.338 53.313 53.050 -0.126 0.000 0.858 33 N CB 0.525 38.977 38.487 -0.058 0.000 0.970 33 N HN 0.451 nan 8.380 nan 0.000 0.471 34 T N -2.111 112.370 114.554 -0.121 0.000 3.081 34 T HA 0.158 4.508 4.350 -0.000 0.000 0.255 34 T C 0.692 175.296 174.700 -0.160 0.000 1.113 34 T CA 0.130 62.169 62.100 -0.101 0.000 1.082 34 T CB 0.152 68.977 68.868 -0.073 0.000 0.939 34 T HN -0.016 nan 8.240 nan 0.000 0.506 35 R N 0.961 121.285 120.500 -0.294 0.000 2.388 35 R HA 0.566 4.906 4.340 -0.000 0.000 0.314 35 R C 1.061 177.045 176.300 -0.526 0.000 0.959 35 R CA -0.107 55.645 56.100 -0.581 0.000 0.851 35 R CB 1.409 31.082 30.300 -1.045 0.000 1.168 35 R HN 0.351 nan 8.270 nan 0.000 0.472 36 G N 2.683 111.333 108.800 -0.250 0.000 2.596 36 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.295 36 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.295 36 G C 0.102 174.973 174.900 -0.049 0.000 1.240 36 G CA 0.381 45.445 45.100 -0.060 0.000 0.985 36 G HN 0.626 nan 8.290 nan 0.000 0.555 37 D N 2.801 123.199 120.400 -0.003 0.000 2.336 37 D HA 0.449 5.089 4.640 -0.000 0.000 0.229 37 D C 1.225 177.602 176.300 0.129 0.000 1.061 37 D CA 1.998 56.034 54.000 0.061 0.000 0.875 37 D CB -0.187 40.663 40.800 0.084 0.000 0.904 37 D HN 1.700 nan 8.370 nan 0.000 0.525 38 G N 0.114 108.911 108.800 -0.004 0.000 2.484 38 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.685 38 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.685 38 G C -1.087 173.741 174.900 -0.120 0.000 1.294 38 G CA -1.003 44.003 45.100 -0.157 0.000 0.879 38 G HN 0.098 nan 8.290 nan 0.000 0.646 39 I N 0.530 120.895 120.570 -0.342 0.000 2.418 39 I HA 0.578 4.748 4.170 -0.000 0.000 0.287 39 I C -0.760 175.233 176.117 -0.207 0.000 1.008 39 I CA -0.665 60.554 61.300 -0.134 0.000 1.104 39 I CB 1.585 39.414 38.000 -0.285 0.000 1.264 39 I HN 0.339 nan 8.210 nan 0.000 0.438 40 F N 3.327 123.371 119.950 0.156 0.000 2.507 40 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 40 F C 0.194 176.097 175.800 0.171 0.000 1.116 40 F CA -0.600 57.482 58.000 0.137 0.000 0.930 40 F CB 2.275 41.355 39.000 0.132 0.000 1.146 40 F HN 0.196 nan 8.300 nan 0.000 0.447 41 T N 2.684 117.354 114.554 0.193 0.000 2.824 41 T HA 0.559 4.908 4.350 -0.000 0.000 0.282 41 T C -1.282 173.485 174.700 0.112 0.000 0.993 41 T CA -0.675 61.560 62.100 0.225 0.000 0.967 41 T CB 0.819 69.778 68.868 0.153 0.000 0.960 41 T HN 0.247 nan 8.240 nan 0.000 0.441 42 Y N 0.774 121.265 120.300 0.319 0.000 2.549 42 Y HA 0.536 5.086 4.550 -0.000 0.000 0.339 42 Y C 0.153 176.307 175.900 0.424 0.000 1.053 42 Y CA -1.363 56.942 58.100 0.341 0.000 1.105 42 Y CB 1.175 39.762 38.460 0.213 0.000 1.258 42 Y HN 0.469 nan 8.280 nan 0.000 0.478 43 D N 0.608 121.315 120.400 0.512 0.000 2.329 43 D HA 0.427 5.067 4.640 -0.000 0.000 0.232 43 D C 0.136 176.595 176.300 0.264 0.000 1.088 43 D CA -0.205 54.028 54.000 0.387 0.000 0.835 43 D CB 1.657 42.440 40.800 -0.028 0.000 1.078 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 A N 3.934 126.915 122.820 0.268 0.000 2.218 44 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 44 A C 0.881 178.538 177.584 0.121 0.000 1.168 44 A CA 0.089 52.243 52.037 0.194 0.000 0.804 44 A CB -0.377 18.773 19.000 0.249 0.000 0.834 44 A HN 0.751 nan 8.150 nan 0.000 0.482 45 K N -2.082 118.359 120.400 0.068 0.000 3.077 45 K HA -0.277 4.043 4.320 -0.000 0.000 0.264 45 K C -0.504 176.051 176.600 -0.075 0.000 1.008 45 K CA 0.673 56.897 56.287 -0.105 0.000 0.740 45 K CB -2.251 30.224 32.500 -0.042 0.000 1.273 45 K HN 0.614 nan 8.250 nan 0.000 0.477 46 Y N -3.496 116.888 120.300 0.141 0.000 4.841 46 Y HA -0.353 4.197 4.550 -0.001 0.000 0.242 46 Y C 0.695 176.583 175.900 -0.020 0.000 1.002 46 Y CA 1.260 59.400 58.100 0.067 0.000 2.011 46 Y CB -2.009 36.486 38.460 0.058 0.000 1.554 46 Y HN 0.354 nan 8.280 nan 0.000 0.618 47 R N -0.368 120.179 120.500 0.078 0.000 2.810 47 R HA 0.656 4.996 4.340 -0.000 0.000 0.245 47 R C 1.261 177.475 176.300 -0.145 0.000 1.168 47 R CA 0.156 56.247 56.100 -0.016 0.000 1.096 47 R CB 0.698 31.010 30.300 0.020 0.000 1.259 47 R HN 0.194 nan 8.270 nan 0.000 0.518 48 T N -3.286 111.183 114.554 -0.142 0.000 3.085 48 T HA 0.036 4.386 4.350 -0.000 0.000 0.264 48 T C 0.514 175.264 174.700 0.083 0.000 1.019 48 T CA -0.444 61.565 62.100 -0.151 0.000 0.910 48 T CB -0.100 68.648 68.868 -0.200 0.000 1.059 48 T HN 0.652 nan 8.240 nan 0.000 0.542 49 T N 1.557 116.140 114.554 0.049 0.000 2.817 49 T HA 0.690 5.040 4.350 -0.000 0.000 0.293 49 T C -0.247 174.486 174.700 0.055 0.000 0.964 49 T CA -0.790 61.339 62.100 0.047 0.000 1.085 49 T CB 1.037 69.916 68.868 0.019 0.000 0.921 49 T HN 0.267 nan 8.240 nan 0.000 0.502 50 L N 4.141 125.374 121.223 0.017 0.000 2.333 50 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 50 L C -1.117 175.685 176.870 -0.112 0.000 1.010 50 L CA -2.236 52.579 54.840 -0.042 0.000 0.818 50 L CB 2.338 44.352 42.059 -0.074 0.000 1.306 50 L HN 0.554 nan 8.230 nan 0.000 0.430 51 P HA 0.212 nan 4.420 nan 0.000 0.251 51 P C 0.529 177.753 177.300 -0.128 0.000 1.223 51 P CA 0.498 63.411 63.100 -0.312 0.000 0.796 51 P CB 0.898 32.074 31.700 -0.873 0.000 1.068 52 G N 0.114 108.900 108.800 -0.023 0.000 2.466 52 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 52 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 52 G C -0.796 174.229 174.900 0.208 0.000 1.237 52 G CA -0.333 44.829 45.100 0.103 0.000 0.954 52 G HN 0.240 nan 8.290 nan 0.000 0.580 53 S N -0.068 115.785 115.700 0.256 0.000 2.451 53 S HA 0.583 5.053 4.470 -0.000 0.000 0.301 53 S C 0.180 174.961 174.600 0.302 0.000 1.116 53 S CA -0.360 57.989 58.200 0.247 0.000 1.093 53 S CB 1.581 64.822 63.200 0.068 0.000 1.017 53 S HN 1.208 nan 8.310 nan 0.000 0.482 54 L N 4.666 126.015 121.223 0.210 0.000 2.540 54 L HA 0.096 4.436 4.340 -0.000 0.000 0.276 54 L C -0.045 176.921 176.870 0.159 0.000 1.212 54 L CA 0.216 54.992 54.840 -0.107 0.000 0.893 54 L CB 0.092 42.089 42.059 -0.103 0.000 1.138 54 L HN 0.739 nan 8.230 nan 0.000 0.491 55 W N 6.957 128.258 121.300 0.001 0.000 2.308 55 W HA 0.453 5.113 4.660 0.000 0.000 0.324 55 W C -0.581 175.992 176.519 0.090 0.000 1.387 55 W CA -0.246 57.139 57.345 0.065 0.000 1.250 55 W CB 0.770 30.241 29.460 0.019 0.000 1.257 55 W HN 0.769 nan 8.180 nan 0.000 0.554 56 A N 4.984 127.734 122.820 -0.115 0.000 2.350 56 A HA 0.519 4.839 4.320 -0.000 0.000 0.324 56 A C -1.551 175.942 177.584 -0.152 0.000 1.118 56 A CA -0.570 51.276 52.037 -0.319 0.000 0.783 56 A CB 1.772 20.332 19.000 -0.734 0.000 1.236 56 A HN 0.621 nan 8.150 nan 0.000 0.457 57 D N 0.411 120.830 120.400 0.032 0.000 2.857 57 D HA 0.584 5.224 4.640 -0.000 0.000 0.227 57 D C 0.617 177.079 176.300 0.271 0.000 1.192 57 D CA 0.166 54.232 54.000 0.110 0.000 0.857 57 D CB 1.937 42.746 40.800 0.015 0.000 1.645 57 D HN 0.499 nan 8.370 nan 0.000 0.482 58 A N 2.558 125.517 122.820 0.231 0.000 2.016 58 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 58 A C 1.070 178.787 177.584 0.222 0.000 1.162 58 A CA 1.540 53.724 52.037 0.244 0.000 0.662 58 A CB -0.107 18.977 19.000 0.140 0.000 0.812 58 A HN 0.669 nan 8.150 nan 0.000 0.450 59 D N -3.779 116.642 120.400 0.036 0.000 2.563 59 D HA 0.084 4.724 4.640 -0.000 0.000 0.237 59 D C 0.208 176.234 176.300 -0.457 0.000 1.282 59 D CA -0.122 53.825 54.000 -0.088 0.000 0.816 59 D CB -0.829 39.930 40.800 -0.069 0.000 1.066 59 D HN 0.063 nan 8.370 nan 0.000 0.501 60 N N 0.441 118.754 118.700 -0.644 0.000 2.741 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 60 N C -1.140 174.100 175.510 -0.451 0.000 1.115 60 N CA 0.778 53.414 53.050 -0.690 0.000 0.724 60 N CB -0.981 36.836 38.487 -1.116 0.000 1.090 60 N HN 0.579 nan 8.380 nan 0.000 0.558 61 Q N -0.371 119.095 119.800 -0.557 0.000 2.309 61 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 61 Q C -0.851 174.876 176.000 -0.456 0.000 1.023 61 Q CA -0.381 55.244 55.803 -0.296 0.000 0.758 61 Q CB 0.746 29.488 28.738 0.006 0.000 1.247 61 Q HN 0.207 nan 8.270 nan 0.000 0.455 62 F N 2.321 122.001 119.950 -0.450 0.000 2.389 62 F HA 0.321 4.848 4.527 -0.000 0.000 0.327 62 F C 0.014 175.590 175.800 -0.373 0.000 1.204 62 F CA -0.335 57.494 58.000 -0.285 0.000 1.209 62 F CB 0.292 39.108 39.000 -0.306 0.000 1.460 62 F HN 0.546 nan 8.300 nan 0.000 0.537 63 F N 0.592 120.602 119.950 0.100 0.000 2.678 63 F HA 0.420 4.947 4.527 -0.001 0.000 0.305 63 F C 1.372 177.223 175.800 0.086 0.000 1.090 63 F CA -0.494 57.548 58.000 0.071 0.000 1.272 63 F CB -0.205 38.813 39.000 0.030 0.000 1.060 63 F HN 0.218 nan 8.300 nan 0.000 0.576 64 A N 0.287 123.260 122.820 0.255 0.000 2.351 64 A HA 0.362 4.681 4.320 -0.000 0.000 0.257 64 A C 1.591 179.321 177.584 0.244 0.000 1.087 64 A CA 0.391 52.570 52.037 0.237 0.000 0.798 64 A CB 0.255 19.402 19.000 0.245 0.000 1.033 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 0.999 116.836 115.700 0.228 0.000 2.399 65 S HA -0.246 4.224 4.470 -0.000 0.000 0.231 65 S C 1.676 176.459 174.600 0.305 0.000 1.022 65 S CA 1.804 60.137 58.200 0.222 0.000 0.983 65 S CB -0.727 62.587 63.200 0.190 0.000 0.803 65 S HN 0.844 nan 8.310 nan 0.000 0.480 66 Y N 2.681 123.128 120.300 0.245 0.000 2.333 66 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 66 Y C 1.457 177.664 175.900 0.511 0.000 1.144 66 Y CA 1.628 59.946 58.100 0.363 0.000 1.228 66 Y CB -0.377 38.234 38.460 0.253 0.000 0.985 66 Y HN 0.244 nan 8.280 nan 0.000 0.542 67 D N -0.301 120.357 120.400 0.431 0.000 2.234 67 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 67 D C 2.277 178.514 176.300 -0.106 0.000 0.962 67 D CA 0.993 55.136 54.000 0.239 0.000 0.855 67 D CB -0.444 40.533 40.800 0.295 0.000 0.951 67 D HN 0.440 nan 8.370 nan 0.000 0.500 68 A N 1.947 124.755 122.820 -0.019 0.000 1.884 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 68 A C -0.206 177.245 177.584 -0.223 0.000 1.197 68 A CA 1.662 53.639 52.037 -0.099 0.000 0.637 68 A CB -1.613 17.380 19.000 -0.011 0.000 0.827 68 A HN 0.202 nan 8.150 nan 0.000 0.450 69 P HA -0.047 nan 4.420 nan 0.000 0.218 69 P C 1.569 178.601 177.300 -0.447 0.000 1.149 69 P CA 1.784 64.680 63.100 -0.341 0.000 0.817 69 P CB -0.125 31.323 31.700 -0.420 0.000 0.785 70 A N -0.580 121.878 122.820 -0.602 0.000 1.929 70 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 70 A C 2.306 179.520 177.584 -0.616 0.000 1.176 70 A CA 1.332 52.918 52.037 -0.751 0.000 0.628 70 A CB -1.599 16.438 19.000 -1.605 0.000 0.816 70 A HN -0.001 nan 8.150 nan 0.000 0.444 71 V N 0.811 120.375 119.914 -0.584 0.000 2.255 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 71 V C 2.181 178.056 176.094 -0.365 0.000 1.051 71 V CA 2.459 64.467 62.300 -0.487 0.000 1.018 71 V CB -0.751 30.816 31.823 -0.426 0.000 0.641 71 V HN 0.497 nan 8.190 nan 0.000 0.445 72 D N -0.009 120.171 120.400 -0.368 0.000 2.149 72 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 72 D C 2.238 178.376 176.300 -0.270 0.000 0.972 72 D CA 1.482 55.234 54.000 -0.414 0.000 0.835 72 D CB -0.363 40.279 40.800 -0.263 0.000 0.966 72 D HN 0.413 nan 8.370 nan 0.000 0.476 73 A N 0.468 123.123 122.820 -0.276 0.000 1.883 73 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 73 A C 2.068 179.635 177.584 -0.028 0.000 1.186 73 A CA 1.992 53.901 52.037 -0.213 0.000 0.624 73 A CB -0.930 17.917 19.000 -0.256 0.000 0.822 73 A HN 0.279 nan 8.150 nan 0.000 0.444 74 H N -2.528 116.435 119.070 -0.178 0.000 2.321 74 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 74 H C 1.867 177.135 175.328 -0.101 0.000 1.087 74 H CA 2.256 58.217 56.048 -0.145 0.000 1.319 74 H CB -0.385 29.218 29.762 -0.266 0.000 1.379 74 H HN 0.583 nan 8.280 nan 0.000 0.501 75 Y N -0.639 119.526 120.300 -0.226 0.000 2.163 75 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 75 Y C 1.558 177.363 175.900 -0.159 0.000 1.136 75 Y CA 1.496 59.431 58.100 -0.275 0.000 1.147 75 Y CB -0.330 37.871 38.460 -0.431 0.000 0.987 75 Y HN 0.222 nan 8.280 nan 0.000 0.509 76 Y N -0.475 119.853 120.300 0.046 0.000 2.457 76 Y HA 0.060 4.609 4.550 -0.000 0.000 0.292 76 Y C 2.466 178.362 175.900 -0.007 0.000 1.125 76 Y CA 0.278 58.383 58.100 0.008 0.000 1.254 76 Y CB -1.175 37.324 38.460 0.065 0.000 1.012 76 Y HN 0.245 nan 8.280 nan 0.000 0.555 77 A N 0.041 122.941 122.820 0.132 0.000 1.933 77 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 77 A C 2.638 180.254 177.584 0.053 0.000 1.175 77 A CA 1.722 53.826 52.037 0.113 0.000 0.628 77 A CB -1.310 17.738 19.000 0.080 0.000 0.814 77 A HN 0.430 nan 8.150 nan 0.000 0.444 78 G N -0.672 108.066 108.800 -0.103 0.000 2.408 78 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 78 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 78 G C 1.482 176.375 174.900 -0.011 0.000 1.150 78 G CA 1.183 46.209 45.100 -0.123 0.000 0.776 78 G HN 0.309 nan 8.290 nan 0.000 0.542 79 V N 1.005 120.883 119.914 -0.061 0.000 2.358 79 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 79 V C 3.144 179.341 176.094 0.172 0.000 1.047 79 V CA 2.282 64.626 62.300 0.073 0.000 1.035 79 V CB -0.808 31.073 31.823 0.097 0.000 0.658 79 V HN 0.376 nan 8.190 nan 0.000 0.452 80 T N -0.782 113.870 114.554 0.164 0.000 2.788 80 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 80 T C 1.752 176.610 174.700 0.263 0.000 1.044 80 T CA 1.987 64.199 62.100 0.188 0.000 1.139 80 T CB -0.380 68.615 68.868 0.211 0.000 0.867 80 T HN 0.604 nan 8.240 nan 0.000 0.454 81 Y N 2.301 122.680 120.300 0.131 0.000 2.181 81 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 81 Y C 1.917 177.858 175.900 0.068 0.000 1.146 81 Y CA 1.391 59.558 58.100 0.111 0.000 1.164 81 Y CB -0.351 38.133 38.460 0.040 0.000 0.982 81 Y HN 0.109 nan 8.280 nan 0.000 0.515 82 D N -0.758 119.758 120.400 0.194 0.000 2.117 82 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 82 D C 1.914 178.132 176.300 -0.137 0.000 0.982 82 D CA 1.676 55.730 54.000 0.090 0.000 0.828 82 D CB -0.919 40.009 40.800 0.213 0.000 0.967 82 D HN 0.515 nan 8.370 nan 0.000 0.464 83 Y N 0.586 120.656 120.300 -0.383 0.000 2.053 83 Y HA -0.350 4.200 4.550 -0.000 0.000 0.277 83 Y C 2.148 177.691 175.900 -0.595 0.000 1.159 83 Y CA 1.705 59.279 58.100 -0.876 0.000 1.125 83 Y CB -0.739 37.208 38.460 -0.856 0.000 0.969 83 Y HN -0.040 nan 8.280 nan 0.000 0.492 84 Y N 0.752 120.858 120.300 -0.323 0.000 2.274 84 Y HA -0.208 4.341 4.550 -0.000 0.000 0.290 84 Y C 2.682 178.297 175.900 -0.475 0.000 1.145 84 Y CA 2.029 59.892 58.100 -0.395 0.000 1.203 84 Y CB -0.474 37.852 38.460 -0.223 0.000 0.984 84 Y HN 0.180 nan 8.280 nan 0.000 0.533 85 K N 0.035 120.221 120.400 -0.357 0.000 2.007 85 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 85 K C 1.715 178.134 176.600 -0.301 0.000 1.047 85 K CA 1.545 57.625 56.287 -0.346 0.000 0.937 85 K CB -0.097 32.162 32.500 -0.402 0.000 0.718 85 K HN 0.189 nan 8.250 nan 0.000 0.438 86 N N 0.401 118.918 118.700 -0.306 0.000 2.188 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 86 N C 1.795 177.088 175.510 -0.363 0.000 1.018 86 N CA 1.178 54.082 53.050 -0.243 0.000 0.858 86 N CB -0.102 38.312 38.487 -0.122 0.000 0.989 86 N HN 0.049 nan 8.380 nan 0.000 0.426 87 V N 0.024 119.547 119.914 -0.651 0.000 2.500 87 V HA -0.039 4.081 4.120 -0.000 0.000 0.243 87 V C 1.198 176.736 176.094 -0.926 0.000 1.039 87 V CA 1.167 62.950 62.300 -0.861 0.000 1.053 87 V CB -0.254 30.759 31.823 -1.351 0.000 0.695 87 V HN 0.364 nan 8.190 nan 0.000 0.463 88 H N -0.954 117.763 119.070 -0.588 0.000 2.893 88 H HA 0.301 4.857 4.556 -0.000 0.000 0.270 88 H C 0.881 175.970 175.328 -0.399 0.000 1.095 88 H CA 0.030 55.706 56.048 -0.620 0.000 1.186 88 H CB 0.024 29.099 29.762 -1.144 0.000 1.562 88 H HN 0.488 nan 8.280 nan 0.000 0.536 89 N N 1.205 119.763 118.700 -0.237 0.000 2.747 89 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 89 N C -0.103 175.341 175.510 -0.109 0.000 1.107 89 N CA 0.080 53.041 53.050 -0.148 0.000 0.707 89 N CB -0.256 38.173 38.487 -0.096 0.000 1.054 89 N HN 0.303 nan 8.380 nan 0.000 0.555 90 R N 1.144 121.566 120.500 -0.130 0.000 2.338 90 R HA 0.394 4.733 4.340 -0.000 0.000 0.317 90 R C -0.428 175.754 176.300 -0.196 0.000 0.968 90 R CA -0.533 55.506 56.100 -0.101 0.000 0.849 90 R CB 0.758 31.037 30.300 -0.035 0.000 1.128 90 R HN 0.152 nan 8.270 nan 0.000 0.448 91 L N 4.243 125.361 121.223 -0.175 0.000 2.268 91 L HA 0.221 4.560 4.340 -0.000 0.000 0.289 91 L C 0.496 177.255 176.870 -0.184 0.000 1.064 91 L CA 0.069 54.793 54.840 -0.194 0.000 0.824 91 L CB 1.044 43.057 42.059 -0.077 0.000 1.202 91 L HN 0.958 nan 8.230 nan 0.000 0.433 92 S N 1.944 117.511 115.700 -0.221 0.000 3.585 92 S HA -0.292 4.178 4.470 -0.000 0.000 0.638 92 S C 0.775 175.194 174.600 -0.303 0.000 2.340 92 S CA 1.136 59.254 58.200 -0.137 0.000 2.517 92 S CB -0.376 62.738 63.200 -0.144 0.000 0.329 92 S HN 0.712 nan 8.310 nan 0.000 1.795 93 Y N 0.887 121.033 120.300 -0.257 0.000 2.457 93 Y HA 0.229 4.778 4.550 -0.000 0.000 0.292 93 Y C 1.766 177.369 175.900 -0.494 0.000 1.125 93 Y CA 1.181 59.038 58.100 -0.405 0.000 1.254 93 Y CB -0.521 37.684 38.460 -0.425 0.000 1.012 93 Y HN 0.594 nan 8.280 nan 0.000 0.555 94 D N -0.591 119.334 120.400 -0.791 0.000 2.349 94 D HA 0.171 4.811 4.640 -0.000 0.000 0.214 94 D C 1.778 177.880 176.300 -0.329 0.000 1.063 94 D CA 0.446 54.001 54.000 -0.741 0.000 0.847 94 D CB -0.026 40.185 40.800 -0.983 0.000 0.933 94 D HN 0.507 nan 8.370 nan 0.000 0.513 95 G N 0.937 109.568 108.800 -0.283 0.000 2.159 95 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 95 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 95 G C 0.521 175.338 174.900 -0.138 0.000 0.977 95 G CA 0.264 45.267 45.100 -0.161 0.000 0.652 95 G HN 0.503 nan 8.290 nan 0.000 0.531 96 N N 0.474 119.069 118.700 -0.175 0.000 2.466 96 N HA 0.180 4.920 4.740 -0.000 0.000 0.272 96 N C 0.445 175.890 175.510 -0.109 0.000 1.455 96 N CA 0.279 53.262 53.050 -0.112 0.000 0.875 96 N CB -0.561 37.873 38.487 -0.088 0.000 1.372 96 N HN 0.428 nan 8.380 nan 0.000 0.492 97 N N -0.354 118.275 118.700 -0.118 0.000 2.754 97 N HA -0.195 4.544 4.740 -0.000 0.000 0.248 97 N C -0.549 174.896 175.510 -0.108 0.000 1.093 97 N CA 0.402 53.427 53.050 -0.041 0.000 0.699 97 N CB -0.778 37.720 38.487 0.018 0.000 1.016 97 N HN 0.405 nan 8.380 nan 0.000 0.552 98 A N 0.316 122.964 122.820 -0.286 0.000 2.561 98 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 98 A C 1.028 178.546 177.584 -0.111 0.000 1.055 98 A CA 0.582 52.448 52.037 -0.284 0.000 0.756 98 A CB 0.274 18.861 19.000 -0.688 0.000 0.986 98 A HN 0.542 nan 8.150 nan 0.000 0.505 99 A N 2.067 124.931 122.820 0.074 0.000 2.462 99 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 99 A C 0.086 177.885 177.584 0.358 0.000 1.076 99 A CA -0.002 52.180 52.037 0.241 0.000 0.773 99 A CB -0.168 19.018 19.000 0.311 0.000 1.010 99 A HN 0.733 nan 8.150 nan 0.000 0.493 100 I N 2.597 123.403 120.570 0.394 0.000 2.339 100 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 100 I C 0.352 176.741 176.117 0.454 0.000 0.994 100 I CA -0.101 61.479 61.300 0.466 0.000 1.191 100 I CB 1.220 39.437 38.000 0.362 0.000 1.343 100 I HN 0.680 nan 8.210 nan 0.000 0.458 101 R N 4.326 125.082 120.500 0.428 0.000 2.637 101 R HA 0.732 5.072 4.340 -0.000 0.000 0.291 101 R C -1.071 175.431 176.300 0.337 0.000 0.963 101 R CA -0.742 55.618 56.100 0.435 0.000 0.901 101 R CB 2.301 32.788 30.300 0.312 0.000 1.160 101 R HN 0.507 nan 8.270 nan 0.000 0.457 102 S N 0.488 116.430 115.700 0.405 0.000 2.541 102 S HA 0.460 4.929 4.470 -0.000 0.000 0.280 102 S C -0.980 173.834 174.600 0.358 0.000 1.112 102 S CA -0.768 57.623 58.200 0.319 0.000 0.925 102 S CB 2.234 65.682 63.200 0.413 0.000 1.067 102 S HN 0.491 nan 8.310 nan 0.000 0.479 103 S N 1.573 117.401 115.700 0.214 0.000 2.503 103 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 103 S C -0.107 174.649 174.600 0.259 0.000 1.087 103 S CA -0.779 57.572 58.200 0.252 0.000 1.042 103 S CB 1.481 64.753 63.200 0.120 0.000 1.043 103 S HN 0.713 nan 8.310 nan 0.000 0.489 104 V N -0.249 119.822 119.914 0.262 0.000 3.158 104 V HA 0.678 4.798 4.120 -0.000 0.000 0.315 104 V C -0.107 176.102 176.094 0.192 0.000 1.148 104 V CA -0.848 61.539 62.300 0.145 0.000 1.042 104 V CB 0.883 32.632 31.823 -0.124 0.000 1.101 104 V HN 0.969 nan 8.190 nan 0.000 0.448 105 H N -1.318 117.866 119.070 0.190 0.000 2.839 105 H HA -0.197 4.359 4.556 0.000 0.000 0.298 105 H C -0.518 174.957 175.328 0.246 0.000 1.224 105 H CA 1.087 57.233 56.048 0.164 0.000 1.144 105 H CB -1.732 27.989 29.762 -0.069 0.000 1.372 105 H HN 0.934 nan 8.280 nan 0.000 0.408 106 Y N 1.173 121.612 120.300 0.231 0.000 2.465 106 Y HA 0.319 4.869 4.550 0.000 0.000 0.331 106 Y C 1.249 177.240 175.900 0.151 0.000 1.102 106 Y CA 1.241 59.419 58.100 0.131 0.000 1.358 106 Y CB 0.586 39.061 38.460 0.025 0.000 1.213 106 Y HN 0.503 nan 8.280 nan 0.000 0.525 107 S N 3.395 118.848 115.700 -0.412 0.000 3.160 107 S HA -0.286 4.184 4.470 -0.000 0.000 0.634 107 S C -0.790 173.854 174.600 0.073 0.000 2.861 107 S CA 1.009 59.029 58.200 -0.300 0.000 3.097 107 S CB -0.648 62.191 63.200 -0.602 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.767 108 Q N 0.190 120.027 119.800 0.062 0.000 2.325 108 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 108 Q C 0.560 176.635 176.000 0.125 0.000 1.020 108 Q CA 0.078 55.920 55.803 0.065 0.000 0.785 108 Q CB 1.495 30.217 28.738 -0.027 0.000 1.259 108 Q HN 1.656 nan 8.270 nan 0.000 0.452 109 G N 2.163 111.052 108.800 0.149 0.000 2.249 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.273 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.273 109 G C -0.631 174.404 174.900 0.226 0.000 1.036 109 G CA 0.307 45.501 45.100 0.157 0.000 0.824 109 G HN 0.613 nan 8.290 nan 0.000 0.504 110 Y N 1.155 121.541 120.300 0.142 0.000 2.404 110 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 110 Y C 0.672 176.660 175.900 0.146 0.000 0.995 110 Y CA -1.365 56.832 58.100 0.161 0.000 1.201 110 Y CB 0.585 39.184 38.460 0.231 0.000 1.151 110 Y HN 0.114 nan 8.280 nan 0.000 0.517 111 N N 5.777 124.278 118.700 -0.332 0.000 2.843 111 N HA 0.030 4.769 4.740 -0.000 0.000 0.284 111 N C -0.776 174.378 175.510 -0.594 0.000 1.274 111 N CA 0.229 53.126 53.050 -0.255 0.000 1.045 111 N CB -0.568 37.972 38.487 0.088 0.000 1.370 111 N HN 0.616 nan 8.380 nan 0.000 0.525 112 N N -0.249 118.051 118.700 -0.667 0.000 3.116 112 N HA 0.604 5.344 4.740 -0.000 0.000 0.244 112 N C -1.900 173.587 175.510 -0.038 0.000 1.485 112 N CA -0.430 52.359 53.050 -0.435 0.000 0.884 112 N CB 1.644 39.889 38.487 -0.404 0.000 1.415 112 N HN 0.050 nan 8.380 nan 0.000 0.524 113 A N 0.379 123.242 122.820 0.071 0.000 2.549 113 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 113 A C -1.778 175.903 177.584 0.162 0.000 1.061 113 A CA -0.534 51.521 52.037 0.030 0.000 0.690 113 A CB 0.767 19.769 19.000 0.003 0.000 1.287 113 A HN 0.653 nan 8.150 nan 0.000 0.402 114 F N -1.459 118.413 119.950 -0.130 0.000 2.719 114 F HA 0.675 5.201 4.527 -0.001 0.000 0.309 114 F C -1.187 174.601 175.800 -0.020 0.000 1.138 114 F CA -1.335 56.656 58.000 -0.014 0.000 0.943 114 F CB 1.011 39.993 39.000 -0.031 0.000 1.304 114 F HN 0.808 nan 8.300 nan 0.000 0.445 115 W N 5.220 126.579 121.300 0.100 0.000 2.331 115 W HA 0.306 4.966 4.660 0.000 0.000 0.306 115 W C -0.558 176.018 176.519 0.094 0.000 1.162 115 W CA -0.582 56.769 57.345 0.010 0.000 1.232 115 W CB 1.590 31.098 29.460 0.081 0.000 1.235 115 W HN 0.839 nan 8.180 nan 0.000 0.479 116 N N 4.326 122.684 118.700 -0.569 0.000 2.295 116 N HA 0.160 4.900 4.740 -0.000 0.000 0.221 116 N C 1.043 176.169 175.510 -0.640 0.000 1.129 116 N CA 0.422 53.264 53.050 -0.347 0.000 0.836 116 N CB 0.315 38.724 38.487 -0.130 0.000 1.040 116 N HN 0.788 nan 8.380 nan 0.000 0.494 117 G N -0.955 107.153 108.800 -1.154 0.000 2.308 117 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.221 117 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.221 117 G C 0.877 175.437 174.900 -0.567 0.000 1.032 117 G CA 0.346 45.150 45.100 -0.493 0.000 0.623 117 G HN 0.421 nan 8.290 nan 0.000 0.506 118 S N 0.219 115.363 115.700 -0.927 0.000 2.631 118 S HA 0.419 4.889 4.470 -0.000 0.000 0.246 118 S C 0.252 174.391 174.600 -0.767 0.000 1.068 118 S CA 1.003 58.846 58.200 -0.596 0.000 0.995 118 S CB 0.978 63.996 63.200 -0.303 0.000 0.944 118 S HN 1.077 nan 8.310 nan 0.000 0.529 119 E N -0.242 119.311 120.200 -1.077 0.000 2.439 119 E HA 0.443 4.792 4.350 -0.000 0.000 0.279 119 E C -1.418 174.918 176.600 -0.441 0.000 1.077 119 E CA -0.988 55.097 56.400 -0.525 0.000 0.849 119 E CB 0.536 30.074 29.700 -0.270 0.000 1.408 119 E HN -0.141 nan 8.360 nan 0.000 0.457 120 M N 1.462 121.014 119.600 -0.079 0.000 2.277 120 M HA 0.457 4.937 4.480 -0.000 0.000 0.350 120 M C -0.826 175.191 176.300 -0.472 0.000 1.180 120 M CA -0.811 54.384 55.300 -0.175 0.000 1.103 120 M CB 1.256 33.851 32.600 -0.008 0.000 1.577 120 M HN 0.520 nan 8.290 nan 0.000 0.459 121 V N 4.152 123.532 119.914 -0.889 0.000 2.709 121 V HA 0.478 4.597 4.120 -0.000 0.000 0.308 121 V C -1.504 174.029 176.094 -0.935 0.000 1.062 121 V CA -0.756 60.968 62.300 -0.960 0.000 0.901 121 V CB 2.139 32.971 31.823 -1.651 0.000 1.003 121 V HN 0.706 nan 8.190 nan 0.000 0.425 122 Y N 1.699 121.882 120.300 -0.196 0.000 2.361 122 Y HA 0.714 5.264 4.550 -0.001 0.000 0.337 122 Y C 0.789 176.785 175.900 0.159 0.000 0.965 122 Y CA -0.426 57.661 58.100 -0.022 0.000 1.091 122 Y CB 2.221 40.674 38.460 -0.012 0.000 1.182 122 Y HN 0.781 nan 8.280 nan 0.000 0.450 123 G N 0.982 110.051 108.800 0.447 0.000 2.616 123 G HA2 0.113 4.073 3.960 -0.000 0.000 0.268 123 G HA3 0.113 4.073 3.960 -0.000 0.000 0.268 123 G C 0.109 175.207 174.900 0.329 0.000 1.213 123 G CA -0.434 44.990 45.100 0.540 0.000 0.926 123 G HN 0.678 nan 8.290 nan 0.000 0.523 124 D N -0.338 120.262 120.400 0.332 0.000 2.350 124 D HA 0.238 4.877 4.640 -0.000 0.000 0.213 124 D C 1.561 177.996 176.300 0.226 0.000 1.031 124 D CA 1.242 55.402 54.000 0.268 0.000 0.861 124 D CB 0.283 41.296 40.800 0.356 0.000 0.926 124 D HN 0.894 nan 8.370 nan 0.000 0.520 125 G N 2.062 110.991 108.800 0.214 0.000 2.781 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.683 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.683 125 G C 0.164 175.181 174.900 0.195 0.000 1.390 125 G CA -0.001 45.232 45.100 0.222 0.000 0.850 125 G HN 0.166 nan 8.290 nan 0.000 0.557 126 D N -0.784 119.722 120.400 0.176 0.000 2.350 126 D HA 0.390 5.030 4.640 -0.000 0.000 0.213 126 D C 1.918 178.275 176.300 0.095 0.000 1.031 126 D CA 1.261 55.332 54.000 0.119 0.000 0.861 126 D CB -0.023 40.831 40.800 0.090 0.000 0.926 126 D HN 2.177 nan 8.370 nan 0.000 0.520 127 G N -0.270 108.596 108.800 0.109 0.000 2.195 127 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.246 127 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.246 127 G C 0.995 175.913 174.900 0.030 0.000 0.984 127 G CA 0.425 45.571 45.100 0.075 0.000 0.633 127 G HN 0.399 nan 8.290 nan 0.000 0.525 128 Q N -1.402 118.404 119.800 0.011 0.000 2.580 128 Q HA 0.103 4.443 4.340 -0.000 0.000 0.239 128 Q C 2.427 178.346 176.000 -0.134 0.000 0.873 128 Q CA 1.131 56.905 55.803 -0.049 0.000 0.951 128 Q CB 0.419 29.136 28.738 -0.035 0.000 1.172 128 Q HN 0.471 nan 8.270 nan 0.000 0.616 129 T N -0.000 114.485 114.554 -0.114 0.000 2.976 129 T HA 0.141 4.491 4.350 -0.000 0.000 0.257 129 T C 0.028 174.462 174.700 -0.442 0.000 1.051 129 T CA 0.838 62.768 62.100 -0.283 0.000 1.141 129 T CB 0.185 69.007 68.868 -0.078 0.000 0.881 129 T HN -0.060 nan 8.240 nan 0.000 0.461 130 F N 0.028 119.977 119.950 -0.001 0.000 2.626 130 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 130 F C -0.441 175.387 175.800 0.047 0.000 1.088 130 F CA -1.846 56.184 58.000 0.050 0.000 0.949 130 F CB 1.567 40.621 39.000 0.090 0.000 1.322 130 F HN -0.058 nan 8.300 nan 0.000 0.461 131 I N -0.707 120.040 120.570 0.295 0.000 2.947 131 I HA 0.676 4.846 4.170 -0.000 0.000 0.314 131 I C -2.718 173.522 176.117 0.206 0.000 1.028 131 I CA -2.915 58.505 61.300 0.199 0.000 1.077 131 I CB 1.414 39.494 38.000 0.133 0.000 1.274 131 I HN 0.209 nan 8.210 nan 0.000 0.485 132 P HA 0.001 nan 4.420 nan 0.000 0.260 132 P C 0.271 177.617 177.300 0.076 0.000 1.172 132 P CA 0.308 63.471 63.100 0.104 0.000 0.760 132 P CB 0.368 32.096 31.700 0.046 0.000 0.773 133 L N 3.117 124.387 121.223 0.079 0.000 2.376 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 133 L C 2.116 179.016 176.870 0.051 0.000 1.133 133 L CA 1.658 56.546 54.840 0.081 0.000 0.816 133 L CB -0.862 41.233 42.059 0.060 0.000 0.933 133 L HN 0.368 nan 8.230 nan 0.000 0.449 134 S N -1.396 114.199 115.700 -0.175 0.000 2.555 134 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 134 S C 1.978 176.551 174.600 -0.046 0.000 0.978 134 S CA 0.502 58.451 58.200 -0.418 0.000 0.934 134 S CB -0.611 62.066 63.200 -0.873 0.000 0.766 134 S HN 0.382 nan 8.310 nan 0.000 0.533 135 G N 1.099 109.914 108.800 0.026 0.000 2.598 135 G HA2 0.330 4.290 3.960 -0.000 0.000 0.215 135 G HA3 0.330 4.290 3.960 -0.000 0.000 0.215 135 G C 0.545 175.527 174.900 0.137 0.000 1.131 135 G CA 0.162 45.337 45.100 0.127 0.000 0.785 135 G HN 0.680 nan 8.290 nan 0.000 0.539 136 G N -0.029 108.805 108.800 0.057 0.000 2.377 136 G HA2 0.429 4.389 3.960 -0.000 0.000 0.316 136 G HA3 0.429 4.389 3.960 -0.000 0.000 0.316 136 G C 0.653 175.445 174.900 -0.180 0.000 1.115 136 G CA -0.667 44.413 45.100 -0.033 0.000 0.952 136 G HN 0.141 nan 8.290 nan 0.000 0.441 137 I N 1.933 122.227 120.570 -0.460 0.000 2.493 137 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 137 I C 2.088 178.054 176.117 -0.252 0.000 1.160 137 I CA 1.396 62.308 61.300 -0.646 0.000 1.445 137 I CB 0.188 37.618 38.000 -0.950 0.000 1.086 137 I HN 0.585 nan 8.210 nan 0.000 0.433 138 D N 0.338 120.638 120.400 -0.166 0.000 2.178 138 D HA -0.160 4.479 4.640 -0.000 0.000 0.202 138 D C 2.068 178.385 176.300 0.029 0.000 0.974 138 D CA 1.041 54.999 54.000 -0.071 0.000 0.841 138 D CB -0.864 39.892 40.800 -0.073 0.000 0.953 138 D HN 0.268 nan 8.370 nan 0.000 0.478 139 V N 0.569 120.502 119.914 0.031 0.000 2.323 139 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 139 V C 2.797 179.013 176.094 0.203 0.000 1.041 139 V CA 1.139 63.498 62.300 0.100 0.000 1.025 139 V CB -0.286 31.593 31.823 0.093 0.000 0.656 139 V HN 0.121 nan 8.190 nan 0.000 0.451 140 V N 0.365 120.393 119.914 0.189 0.000 2.295 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 140 V C 2.679 178.902 176.094 0.215 0.000 1.049 140 V CA 2.174 64.644 62.300 0.283 0.000 1.024 140 V CB -1.066 30.901 31.823 0.241 0.000 0.648 140 V HN 0.563 nan 8.190 nan 0.000 0.447 141 A N -0.864 122.034 122.820 0.130 0.000 1.969 141 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 141 A C 2.057 179.720 177.584 0.132 0.000 1.169 141 A CA 1.992 54.097 52.037 0.114 0.000 0.635 141 A CB -0.825 18.184 19.000 0.014 0.000 0.810 141 A HN 0.790 nan 8.150 nan 0.000 0.445 142 H N -0.374 118.723 119.070 0.046 0.000 2.290 142 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 142 H C 1.963 177.278 175.328 -0.023 0.000 1.087 142 H CA 1.946 57.999 56.048 0.010 0.000 1.291 142 H CB 0.117 29.902 29.762 0.039 0.000 1.369 142 H HN 0.344 nan 8.280 nan 0.000 0.492 143 E N 0.517 120.906 120.200 0.315 0.000 2.106 143 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 143 E C 2.543 179.216 176.600 0.122 0.000 0.984 143 E CA 0.722 57.321 56.400 0.333 0.000 0.806 143 E CB -0.227 29.668 29.700 0.325 0.000 0.750 143 E HN 0.550 nan 8.360 nan 0.000 0.458 144 L N 0.730 121.994 121.223 0.067 0.000 2.201 144 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 144 L C 2.313 179.054 176.870 -0.215 0.000 1.105 144 L CA 1.080 55.868 54.840 -0.087 0.000 0.775 144 L CB -0.382 41.717 42.059 0.066 0.000 0.913 144 L HN 0.101 nan 8.230 nan 0.000 0.440 145 T N -2.265 112.221 114.554 -0.113 0.000 2.867 145 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 145 T C 1.768 176.322 174.700 -0.245 0.000 1.057 145 T CA 0.857 62.870 62.100 -0.143 0.000 1.136 145 T CB -0.252 68.607 68.868 -0.015 0.000 0.874 145 T HN 0.330 nan 8.240 nan 0.000 0.466 146 H N 1.005 119.956 119.070 -0.198 0.000 2.421 146 H HA 0.119 4.675 4.556 -0.000 0.000 0.298 146 H C 2.515 177.604 175.328 -0.398 0.000 1.087 146 H CA 1.175 57.134 56.048 -0.149 0.000 1.330 146 H CB -0.479 29.325 29.762 0.071 0.000 1.388 146 H HN 0.406 nan 8.280 nan 0.000 0.526 147 A N 0.460 122.764 122.820 -0.859 0.000 1.898 147 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 147 A C 2.826 180.207 177.584 -0.338 0.000 1.181 147 A CA 1.486 52.805 52.037 -1.197 0.000 0.620 147 A CB -0.788 16.825 19.000 -2.310 0.000 0.819 147 A HN 0.214 nan 8.150 nan 0.000 0.442 148 V N -0.157 119.572 119.914 -0.308 0.000 2.332 148 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 148 V C 2.721 178.770 176.094 -0.075 0.000 1.055 148 V CA 2.526 64.708 62.300 -0.195 0.000 1.038 148 V CB -1.384 30.197 31.823 -0.403 0.000 0.651 148 V HN 0.597 nan 8.190 nan 0.000 0.450 149 T N -0.529 113.982 114.554 -0.072 0.000 2.788 149 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 149 T C 1.653 176.365 174.700 0.021 0.000 1.044 149 T CA 1.607 63.695 62.100 -0.020 0.000 1.139 149 T CB -0.388 68.486 68.868 0.011 0.000 0.867 149 T HN 0.463 nan 8.240 nan 0.000 0.454 150 D N 0.222 120.663 120.400 0.069 0.000 2.178 150 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 150 D C 1.433 177.714 176.300 -0.032 0.000 0.980 150 D CA 1.039 55.083 54.000 0.073 0.000 0.842 150 D CB -0.241 40.652 40.800 0.156 0.000 0.948 150 D HN 0.470 nan 8.370 nan 0.000 0.472 151 Y N 0.175 120.492 120.300 0.029 0.000 2.544 151 Y HA 0.006 4.556 4.550 -0.000 0.000 0.286 151 Y C 2.064 177.952 175.900 -0.020 0.000 1.141 151 Y CA 0.765 58.885 58.100 0.033 0.000 1.299 151 Y CB 0.175 38.669 38.460 0.055 0.000 1.030 151 Y HN 0.039 nan 8.280 nan 0.000 0.543 152 T N -4.650 109.937 114.554 0.055 0.000 2.995 152 T HA 0.352 4.702 4.350 -0.000 0.000 0.170 152 T C 2.140 176.815 174.700 -0.041 0.000 0.844 152 T CA 0.329 62.416 62.100 -0.021 0.000 1.137 152 T CB -0.781 68.027 68.868 -0.100 0.000 2.193 152 T HN -0.096 nan 8.240 nan 0.000 0.384 153 A N 1.176 123.963 122.820 -0.055 0.000 1.940 153 A HA 0.364 4.684 4.320 -0.000 0.000 0.219 153 A C 2.192 179.758 177.584 -0.031 0.000 1.176 153 A CA 1.998 54.010 52.037 -0.041 0.000 0.631 153 A CB -1.748 17.232 19.000 -0.033 0.000 0.814 153 A HN 2.089 nan 8.150 nan 0.000 0.446 154 G N -1.548 107.235 108.800 -0.028 0.000 2.198 154 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G C 0.013 174.889 174.900 -0.039 0.000 1.042 154 G CA 0.177 45.263 45.100 -0.023 0.000 0.791 154 G HN 0.542 nan 8.290 nan 0.000 0.502 155 L N 0.685 121.865 121.223 -0.073 0.000 2.601 155 L HA 0.225 4.564 4.340 -0.000 0.000 0.277 155 L C 1.780 178.548 176.870 -0.171 0.000 1.219 155 L CA -0.039 54.740 54.840 -0.102 0.000 0.915 155 L CB 0.207 42.205 42.059 -0.103 0.000 1.160 155 L HN 0.441 nan 8.230 nan 0.000 0.494 156 I N 0.153 120.675 120.570 -0.080 0.000 2.882 156 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 156 I C -0.296 175.770 176.117 -0.086 0.000 1.139 156 I CA -0.251 61.033 61.300 -0.027 0.000 1.379 156 I CB 0.235 38.255 38.000 0.033 0.000 1.410 156 I HN 0.332 nan 8.210 nan 0.000 0.594 157 Y N 3.397 123.709 120.300 0.020 0.000 2.930 157 Y HA 0.252 4.802 4.550 0.000 0.000 0.386 157 Y C 0.265 176.177 175.900 0.020 0.000 1.185 157 Y CA -0.084 58.024 58.100 0.013 0.000 1.922 157 Y CB -0.508 37.946 38.460 -0.010 0.000 2.006 157 Y HN 0.613 nan 8.280 nan 0.000 0.431 158 Q N -0.820 119.038 119.800 0.097 0.000 2.545 158 Q HA 0.337 4.677 4.340 -0.000 0.000 0.273 158 Q C -0.679 175.352 176.000 0.052 0.000 0.975 158 Q CA -1.056 54.798 55.803 0.085 0.000 0.876 158 Q CB 1.367 30.152 28.738 0.079 0.000 1.472 158 Q HN 0.246 nan 8.270 nan 0.000 0.389 159 N N 1.094 119.824 118.700 0.051 0.000 1.279 159 N HA -0.285 4.455 4.740 -0.000 0.000 0.104 159 N C 0.501 176.012 175.510 0.003 0.000 0.824 159 N CA 1.547 54.605 53.050 0.014 0.000 0.843 159 N CB -0.750 37.730 38.487 -0.012 0.000 0.916 159 N HN 0.894 nan 8.380 nan 0.000 0.671 160 E N 0.285 120.442 120.200 -0.071 0.000 2.153 160 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 160 E C 1.678 178.347 176.600 0.115 0.000 0.988 160 E CA 1.587 57.917 56.400 -0.118 0.000 0.811 160 E CB -0.155 29.338 29.700 -0.345 0.000 0.746 160 E HN 0.459 nan 8.360 nan 0.000 0.466 161 S N 0.350 116.089 115.700 0.065 0.000 2.402 161 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 161 S C 2.039 176.665 174.600 0.044 0.000 1.021 161 S CA 0.884 59.127 58.200 0.072 0.000 0.974 161 S CB -0.157 63.055 63.200 0.020 0.000 0.800 161 S HN 0.429 nan 8.310 nan 0.000 0.484 162 G N 1.198 110.018 108.800 0.032 0.000 2.464 162 G HA2 0.131 4.090 3.960 -0.000 0.000 0.217 162 G HA3 0.131 4.090 3.960 -0.000 0.000 0.217 162 G C 1.483 176.422 174.900 0.065 0.000 1.138 162 G CA 0.621 45.717 45.100 -0.007 0.000 0.793 162 G HN 0.559 nan 8.290 nan 0.000 0.539 163 A N 0.903 123.819 122.820 0.161 0.000 1.898 163 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 163 A C 2.338 180.076 177.584 0.258 0.000 1.181 163 A CA 1.042 53.231 52.037 0.254 0.000 0.620 163 A CB -0.324 18.945 19.000 0.448 0.000 0.819 163 A HN 0.345 nan 8.150 nan 0.000 0.442 164 I N 0.185 120.933 120.570 0.297 0.000 2.208 164 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 164 I C 2.491 178.685 176.117 0.128 0.000 1.097 164 I CA 1.481 62.902 61.300 0.203 0.000 1.363 164 I CB -0.391 37.731 38.000 0.203 0.000 1.051 164 I HN 0.397 nan 8.210 nan 0.000 0.413 165 N N 0.818 119.561 118.700 0.072 0.000 2.120 165 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 165 N C 1.761 177.338 175.510 0.113 0.000 1.024 165 N CA 1.517 54.586 53.050 0.031 0.000 0.852 165 N CB -0.046 38.338 38.487 -0.172 0.000 1.003 165 N HN 0.236 nan 8.380 nan 0.000 0.424 166 E N 0.690 120.977 120.200 0.146 0.000 2.051 166 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 166 E C 1.903 178.579 176.600 0.127 0.000 0.991 166 E CA 1.029 57.545 56.400 0.194 0.000 0.799 166 E CB -0.604 29.183 29.700 0.144 0.000 0.748 166 E HN 0.452 nan 8.360 nan 0.000 0.449 167 A N 1.616 124.504 122.820 0.113 0.000 1.908 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 167 A C 2.240 179.841 177.584 0.028 0.000 1.181 167 A CA 1.173 53.255 52.037 0.075 0.000 0.627 167 A CB -0.534 18.498 19.000 0.055 0.000 0.818 167 A HN 0.157 nan 8.150 nan 0.000 0.445 168 I N -0.023 120.585 120.570 0.064 0.000 2.208 168 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 168 I C 2.597 178.758 176.117 0.074 0.000 1.097 168 I CA 1.743 63.114 61.300 0.118 0.000 1.363 168 I CB -1.387 36.739 38.000 0.211 0.000 1.051 168 I HN 0.240 nan 8.210 nan 0.000 0.413 169 S N 0.563 116.171 115.700 -0.153 0.000 2.368 169 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 169 S C 1.593 176.081 174.600 -0.187 0.000 1.030 169 S CA 1.417 59.339 58.200 -0.464 0.000 0.999 169 S CB -0.183 62.138 63.200 -1.465 0.000 0.844 169 S HN 0.421 nan 8.310 nan 0.000 0.459 170 D N 1.206 121.630 120.400 0.040 0.000 2.097 170 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 170 D C 1.855 178.168 176.300 0.021 0.000 0.984 170 D CA 0.794 54.896 54.000 0.170 0.000 0.826 170 D CB -0.348 40.553 40.800 0.168 0.000 0.973 170 D HN 0.338 nan 8.370 nan 0.000 0.460 171 I N -0.052 120.465 120.570 -0.089 0.000 2.099 171 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 171 I C 2.069 177.967 176.117 -0.365 0.000 1.066 171 I CA 0.981 62.119 61.300 -0.270 0.000 1.324 171 I CB -0.237 37.443 38.000 -0.533 0.000 1.037 171 I HN -0.084 nan 8.210 nan 0.000 0.401 172 F N 0.848 120.766 119.950 -0.053 0.000 2.293 172 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 172 F C 2.470 178.169 175.800 -0.168 0.000 1.086 172 F CA 1.237 59.184 58.000 -0.089 0.000 1.375 172 F CB -1.224 37.799 39.000 0.039 0.000 1.045 172 F HN 0.014 nan 8.300 nan 0.000 0.516 173 G N -1.116 107.708 108.800 0.040 0.000 2.422 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G C 1.781 176.624 174.900 -0.096 0.000 1.146 173 G CA 1.445 46.544 45.100 -0.002 0.000 0.769 173 G HN 0.281 nan 8.290 nan 0.000 0.547 174 T N 1.267 115.754 114.554 -0.112 0.000 2.737 174 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 174 T C 2.441 177.051 174.700 -0.150 0.000 1.038 174 T CA 0.743 62.739 62.100 -0.174 0.000 1.144 174 T CB -0.200 68.540 68.868 -0.212 0.000 0.866 174 T HN 0.147 nan 8.240 nan 0.000 0.434 175 L N 0.792 121.898 121.223 -0.195 0.000 2.079 175 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 175 L C 2.584 179.283 176.870 -0.285 0.000 1.081 175 L CA 0.836 55.572 54.840 -0.174 0.000 0.752 175 L CB -0.661 41.306 42.059 -0.152 0.000 0.896 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.176 119.452 119.914 -0.478 0.000 2.427 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 176 V C 2.463 178.473 176.094 -0.141 0.000 1.051 176 V CA 1.827 63.852 62.300 -0.458 0.000 1.048 176 V CB -0.343 31.222 31.823 -0.431 0.000 0.666 176 V HN 0.497 nan 8.190 nan 0.000 0.456 177 E N -0.330 119.764 120.200 -0.177 0.000 2.110 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 177 E C 2.055 178.516 176.600 -0.232 0.000 0.988 177 E CA 1.441 57.709 56.400 -0.219 0.000 0.804 177 E CB -0.151 29.366 29.700 -0.304 0.000 0.745 177 E HN 0.584 nan 8.360 nan 0.000 0.458 178 F N -0.481 119.362 119.950 -0.179 0.000 2.186 178 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 178 F C 2.175 177.957 175.800 -0.031 0.000 1.090 178 F CA 1.294 59.216 58.000 -0.131 0.000 1.307 178 F CB -0.436 38.470 39.000 -0.157 0.000 1.019 178 F HN 0.175 nan 8.300 nan 0.000 0.489 179 Y N 0.542 120.882 120.300 0.067 0.000 2.224 179 Y HA -0.127 4.423 4.550 -0.000 0.000 0.289 179 Y C 2.148 178.071 175.900 0.038 0.000 1.146 179 Y CA 1.222 59.364 58.100 0.071 0.000 1.182 179 Y CB -0.504 38.012 38.460 0.092 0.000 0.983 179 Y HN -0.046 nan 8.280 nan 0.000 0.524 180 A N 0.034 122.852 122.820 -0.003 0.000 2.238 180 A HA 0.008 4.328 4.320 -0.000 0.000 0.208 180 A C 1.129 178.664 177.584 -0.081 0.000 1.177 180 A CA 0.689 52.675 52.037 -0.085 0.000 0.804 180 A CB -0.913 18.111 19.000 0.040 0.000 0.823 180 A HN 0.673 nan 8.150 nan 0.000 0.482 181 N N -0.697 117.953 118.700 -0.084 0.000 2.710 181 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 181 N C -0.208 175.246 175.510 -0.093 0.000 1.059 181 N CA 1.082 54.082 53.050 -0.083 0.000 0.720 181 N CB -1.418 37.037 38.487 -0.053 0.000 0.983 181 N HN 0.556 nan 8.380 nan 0.000 0.544 182 K N 1.194 121.528 120.400 -0.110 0.000 2.155 182 K HA 0.089 4.409 4.320 -0.000 0.000 0.240 182 K C -0.009 176.499 176.600 -0.153 0.000 1.193 182 K CA -0.268 55.962 56.287 -0.095 0.000 1.104 182 K CB -0.191 32.267 32.500 -0.070 0.000 1.558 182 K HN 0.290 nan 8.250 nan 0.000 0.313 183 N N 1.717 120.334 118.700 -0.138 0.000 2.725 183 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 183 N C -2.583 172.774 175.510 -0.254 0.000 1.031 183 N CA 0.397 53.360 53.050 -0.145 0.000 0.720 183 N CB -0.782 37.648 38.487 -0.096 0.000 0.930 183 N HN 0.438 nan 8.380 nan 0.000 0.543 184 P HA 0.144 nan 4.420 nan 0.000 0.269 184 P C -0.011 176.873 177.300 -0.693 0.000 1.209 184 P CA 0.517 63.126 63.100 -0.819 0.000 0.776 184 P CB 0.689 31.373 31.700 -1.694 0.000 0.876 185 D N -0.387 119.615 120.400 -0.663 0.000 2.838 185 D HA 0.273 4.913 4.640 -0.000 0.000 0.334 185 D C -1.069 175.072 176.300 -0.264 0.000 1.315 185 D CA -0.625 53.210 54.000 -0.275 0.000 0.917 185 D CB -0.121 40.639 40.800 -0.066 0.000 1.435 185 D HN 0.233 nan 8.370 nan 0.000 0.517 186 W N 0.188 121.556 121.300 0.113 0.000 3.067 186 W HA 0.339 4.999 4.660 -0.000 0.000 0.417 186 W C -0.076 176.466 176.519 0.038 0.000 1.029 186 W CA -0.392 57.029 57.345 0.127 0.000 1.992 186 W CB 0.539 30.101 29.460 0.170 0.000 1.122 186 W HN 0.051 nan 8.180 nan 0.000 0.681 187 E N 0.620 120.894 120.200 0.124 0.000 2.232 187 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 187 E C -0.227 176.400 176.600 0.045 0.000 0.973 187 E CA -0.761 55.700 56.400 0.100 0.000 0.849 187 E CB 2.321 32.074 29.700 0.089 0.000 1.198 187 E HN -0.206 nan 8.360 nan 0.000 0.407 188 I N 0.390 120.976 120.570 0.026 0.000 2.406 188 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 188 I C 1.049 177.137 176.117 -0.049 0.000 0.999 188 I CA -0.190 61.103 61.300 -0.011 0.000 1.124 188 I CB 0.656 38.654 38.000 -0.003 0.000 1.289 188 I HN 0.805 nan 8.210 nan 0.000 0.441 189 G N 5.246 114.033 108.800 -0.022 0.000 2.136 189 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 189 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 189 G C 0.867 175.805 174.900 0.062 0.000 0.989 189 G CA 0.474 45.589 45.100 0.026 0.000 0.682 189 G HN 0.755 nan 8.290 nan 0.000 0.522 190 E N 0.588 120.808 120.200 0.032 0.000 2.274 190 E HA -0.058 4.291 4.350 -0.000 0.000 0.194 190 E C 1.156 177.797 176.600 0.068 0.000 0.996 190 E CA 1.312 57.750 56.400 0.063 0.000 0.840 190 E CB -0.228 29.498 29.700 0.044 0.000 0.772 190 E HN 0.395 nan 8.360 nan 0.000 0.491 191 D N 1.040 121.470 120.400 0.051 0.000 2.317 191 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 191 D C 1.707 178.062 176.300 0.092 0.000 0.966 191 D CA 1.247 55.277 54.000 0.050 0.000 0.876 191 D CB 0.621 41.436 40.800 0.024 0.000 0.927 191 D HN 0.319 nan 8.370 nan 0.000 0.519 192 V N -2.830 117.177 119.914 0.156 0.000 3.432 192 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 192 V C 0.056 176.316 176.094 0.277 0.000 1.464 192 V CA -0.724 61.712 62.300 0.227 0.000 1.046 192 V CB -0.724 31.275 31.823 0.292 0.000 0.887 192 V HN -0.128 nan 8.190 nan 0.000 0.441 193 Y N 3.300 123.582 120.300 -0.029 0.000 2.310 193 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 193 Y C 1.217 176.955 175.900 -0.269 0.000 1.151 193 Y CA -0.015 57.877 58.100 -0.347 0.000 1.195 193 Y CB 1.047 39.318 38.460 -0.316 0.000 1.210 193 Y HN 0.581 nan 8.280 nan 0.000 0.483 194 T N 5.443 119.507 114.554 -0.817 0.000 2.773 194 T HA -0.135 4.215 4.350 -0.000 0.000 0.474 194 T C -1.789 172.743 174.700 -0.280 0.000 0.782 194 T CA 0.091 61.833 62.100 -0.598 0.000 2.454 194 T CB -1.079 67.318 68.868 -0.785 0.000 1.629 194 T HN 0.690 nan 8.240 nan 0.000 0.500 195 P HA -0.112 nan 4.420 nan 0.000 0.217 195 P C 1.762 179.020 177.300 -0.071 0.000 1.148 195 P CA 1.714 64.769 63.100 -0.075 0.000 0.834 195 P CB -0.513 31.167 31.700 -0.032 0.000 0.783 196 G N -0.994 107.751 108.800 -0.092 0.000 2.744 196 G HA2 0.086 4.045 3.960 -0.000 0.000 0.211 196 G HA3 0.086 4.045 3.960 -0.000 0.000 0.211 196 G C 0.688 175.545 174.900 -0.072 0.000 1.143 196 G CA -0.029 45.028 45.100 -0.072 0.000 0.788 196 G HN 0.265 nan 8.290 nan 0.000 0.534 197 I N 1.238 121.751 120.570 -0.094 0.000 2.389 197 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 197 I C -0.264 175.829 176.117 -0.039 0.000 0.999 197 I CA -0.539 60.721 61.300 -0.068 0.000 1.129 197 I CB 2.150 40.093 38.000 -0.096 0.000 1.288 197 I HN -0.143 nan 8.210 nan 0.000 0.444 198 S N 3.329 119.020 115.700 -0.015 0.000 2.652 198 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 198 S C 1.092 175.705 174.600 0.022 0.000 1.243 198 S CA 0.268 58.469 58.200 0.002 0.000 0.999 198 S CB 1.445 64.648 63.200 0.004 0.000 0.973 198 S HN 1.090 nan 8.310 nan 0.000 0.544 199 G N 1.024 109.847 108.800 0.037 0.000 2.205 199 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 199 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 199 G C -0.126 174.838 174.900 0.107 0.000 0.980 199 G CA 0.437 45.572 45.100 0.059 0.000 0.632 199 G HN 0.822 nan 8.290 nan 0.000 0.533 200 D N 0.207 120.685 120.400 0.130 0.000 2.564 200 D HA 0.799 5.439 4.640 -0.000 0.000 0.273 200 D C 0.496 176.917 176.300 0.202 0.000 1.192 200 D CA 0.202 54.340 54.000 0.231 0.000 1.080 200 D CB 1.190 42.124 40.800 0.224 0.000 1.160 200 D HN 1.145 nan 8.370 nan 0.000 0.607 201 S N -2.138 113.626 115.700 0.107 0.000 2.636 201 S HA 0.245 4.715 4.470 -0.000 0.000 0.266 201 S C 0.222 174.410 174.600 -0.687 0.000 1.147 201 S CA -0.777 57.356 58.200 -0.112 0.000 0.815 201 S CB 0.702 63.905 63.200 0.005 0.000 1.119 201 S HN 0.256 nan 8.310 nan 0.000 0.470 202 L N 0.767 121.531 121.223 -0.765 0.000 2.044 202 L HA 0.395 4.735 4.340 -0.000 0.000 0.205 202 L C 1.063 177.581 176.870 -0.587 0.000 1.075 202 L CA 1.724 56.037 54.840 -0.879 0.000 0.747 202 L CB -0.627 41.106 42.059 -0.543 0.000 0.903 202 L HN 0.724 nan 8.230 nan 0.000 0.435 203 R N -2.392 117.948 120.500 -0.266 0.000 2.799 203 R HA 0.502 4.841 4.340 -0.000 0.000 0.270 203 R C -1.100 175.317 176.300 0.194 0.000 1.010 203 R CA -0.568 55.550 56.100 0.031 0.000 0.916 203 R CB 1.886 32.218 30.300 0.055 0.000 1.228 203 R HN -0.087 nan 8.270 nan 0.000 0.469 204 S N 0.680 116.537 115.700 0.261 0.000 2.532 204 S HA 0.339 4.809 4.470 -0.000 0.000 0.299 204 S C 0.513 175.154 174.600 0.068 0.000 1.105 204 S CA -0.638 57.657 58.200 0.158 0.000 1.018 204 S CB 1.330 64.581 63.200 0.084 0.000 1.021 204 S HN 0.655 nan 8.310 nan 0.000 0.483 205 M N 2.838 122.482 119.600 0.073 0.000 2.394 205 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 205 M C 2.167 178.317 176.300 -0.250 0.000 1.098 205 M CA 0.875 56.191 55.300 0.027 0.000 1.149 205 M CB -0.276 32.464 32.600 0.234 0.000 1.369 205 M HN 0.786 nan 8.290 nan 0.000 0.450 206 S N -0.816 114.617 115.700 -0.445 0.000 2.436 206 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 206 S C 0.591 174.788 174.600 -0.671 0.000 1.014 206 S CA 0.812 58.295 58.200 -1.195 0.000 0.950 206 S CB -0.008 62.543 63.200 -1.081 0.000 0.784 206 S HN 0.392 nan 8.310 nan 0.000 0.504 207 D N 0.963 121.155 120.400 -0.346 0.000 2.586 207 D HA 0.392 5.032 4.640 -0.000 0.000 0.254 207 D C -2.555 173.662 176.300 -0.138 0.000 1.248 207 D CA -1.987 51.877 54.000 -0.226 0.000 0.843 207 D CB 1.420 42.100 40.800 -0.201 0.000 1.332 207 D HN -0.066 nan 8.370 nan 0.000 0.523 208 P HA -0.057 nan 4.420 nan 0.000 0.219 208 P C 1.143 178.453 177.300 0.017 0.000 1.146 208 P CA 0.892 63.998 63.100 0.011 0.000 0.808 208 P CB 0.295 32.022 31.700 0.045 0.000 0.779 209 A N -0.100 122.719 122.820 -0.001 0.000 2.168 209 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 209 A C 2.223 179.766 177.584 -0.068 0.000 1.152 209 A CA 1.091 53.134 52.037 0.010 0.000 0.716 209 A CB -1.093 17.933 19.000 0.042 0.000 0.794 209 A HN 0.135 nan 8.150 nan 0.000 0.465 210 K N -1.124 119.157 120.400 -0.198 0.000 2.103 210 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 210 K C 0.455 176.775 176.600 -0.467 0.000 1.048 210 K CA 1.675 57.724 56.287 -0.397 0.000 0.930 210 K CB -0.239 31.896 32.500 -0.608 0.000 0.716 210 K HN 0.548 nan 8.250 nan 0.000 0.444 211 Y N -0.624 119.684 120.300 0.012 0.000 2.607 211 Y HA 0.292 4.842 4.550 -0.000 0.000 0.266 211 Y C 1.087 176.998 175.900 0.019 0.000 1.178 211 Y CA -0.041 58.067 58.100 0.013 0.000 1.226 211 Y CB 0.904 39.365 38.460 0.001 0.000 1.144 211 Y HN 0.312 nan 8.280 nan 0.000 0.528 212 G N -0.238 108.624 108.800 0.103 0.000 2.141 212 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 212 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 212 G C -0.224 174.736 174.900 0.099 0.000 0.982 212 G CA 0.017 45.171 45.100 0.090 0.000 0.662 212 G HN 0.267 nan 8.290 nan 0.000 0.527 213 D N 1.329 121.798 120.400 0.116 0.000 2.312 213 D HA 0.467 5.107 4.640 -0.000 0.000 0.248 213 D C -1.918 174.460 176.300 0.132 0.000 1.086 213 D CA -1.208 52.865 54.000 0.122 0.000 0.948 213 D CB 1.239 42.119 40.800 0.133 0.000 1.162 213 D HN 0.154 nan 8.370 nan 0.000 0.446 214 P HA 0.079 nan 4.420 nan 0.000 0.271 214 P C -0.235 177.187 177.300 0.204 0.000 1.216 214 P CA -0.133 63.078 63.100 0.184 0.000 0.776 214 P CB 0.720 32.536 31.700 0.194 0.000 0.881 215 D N -0.763 119.802 120.400 0.275 0.000 2.513 215 D HA 0.095 4.735 4.640 -0.000 0.000 0.222 215 D C 0.134 176.723 176.300 0.482 0.000 1.210 215 D CA 0.146 54.335 54.000 0.315 0.000 0.825 215 D CB -0.224 40.775 40.800 0.331 0.000 1.037 215 D HN 0.405 nan 8.370 nan 0.000 0.506 216 H N -0.755 118.479 119.070 0.274 0.000 3.046 216 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 216 H C -0.784 174.670 175.328 0.209 0.000 1.203 216 H CA -0.575 55.593 56.048 0.201 0.000 1.169 216 H CB 1.402 31.122 29.762 -0.071 0.000 1.851 216 H HN -0.185 nan 8.280 nan 0.000 0.546 217 Y N 2.841 122.998 120.300 -0.238 0.000 2.333 217 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 217 Y C 2.442 178.426 175.900 0.140 0.000 1.144 217 Y CA 2.283 60.399 58.100 0.027 0.000 1.228 217 Y CB 0.083 38.533 38.460 -0.017 0.000 0.985 217 Y HN 0.571 nan 8.280 nan 0.000 0.542 218 S N -1.032 114.884 115.700 0.359 0.000 2.507 218 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 218 S C 1.421 176.054 174.600 0.054 0.000 0.988 218 S CA 0.859 59.154 58.200 0.158 0.000 0.944 218 S CB -0.312 62.974 63.200 0.144 0.000 0.762 218 S HN 0.477 nan 8.310 nan 0.000 0.526 219 K N 1.296 121.755 120.400 0.099 0.000 2.373 219 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 219 K C 0.390 177.031 176.600 0.068 0.000 1.025 219 K CA -0.396 55.939 56.287 0.080 0.000 1.115 219 K CB 0.409 32.987 32.500 0.131 0.000 0.858 219 K HN 0.549 nan 8.250 nan 0.000 0.525 220 R N 0.520 121.012 120.500 -0.014 0.000 2.734 220 R HA -0.020 4.319 4.340 -0.000 0.000 0.266 220 R C -0.507 175.815 176.300 0.036 0.000 1.044 220 R CA -0.269 55.831 56.100 0.001 0.000 1.128 220 R CB 0.071 30.260 30.300 -0.185 0.000 1.010 220 R HN -0.061 nan 8.270 nan 0.000 0.461 221 Y N 1.622 121.914 120.300 -0.013 0.000 2.316 221 Y HA 0.118 4.668 4.550 -0.000 0.000 0.331 221 Y C 0.677 176.556 175.900 -0.034 0.000 1.083 221 Y CA 0.246 58.342 58.100 -0.006 0.000 1.206 221 Y CB 1.443 39.922 38.460 0.032 0.000 1.195 221 Y HN 0.844 nan 8.280 nan 0.000 0.497 222 T N 1.230 115.357 114.554 -0.712 0.000 3.040 222 T HA 0.375 4.724 4.350 -0.000 0.000 0.266 222 T C 0.894 175.201 174.700 -0.654 0.000 1.005 222 T CA 0.164 61.941 62.100 -0.538 0.000 0.906 222 T CB -0.276 68.410 68.868 -0.303 0.000 1.082 222 T HN 0.749 nan 8.240 nan 0.000 0.531 223 G N 1.770 109.847 108.800 -1.205 0.000 2.514 223 G HA2 0.368 4.328 3.960 -0.000 0.000 0.245 223 G HA3 0.368 4.328 3.960 -0.000 0.000 0.245 223 G C 1.038 175.811 174.900 -0.210 0.000 1.488 223 G CA 0.520 45.275 45.100 -0.574 0.000 1.063 223 G HN 0.409 nan 8.290 nan 0.000 0.557 224 T N -2.767 111.833 114.554 0.078 0.000 2.985 224 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 224 T C 0.882 175.712 174.700 0.217 0.000 1.021 224 T CA -0.037 62.140 62.100 0.128 0.000 0.957 224 T CB 0.138 69.048 68.868 0.070 0.000 1.047 224 T HN 0.374 nan 8.240 nan 0.000 0.511 225 Q N 1.846 121.836 119.800 0.317 0.000 2.454 225 Q HA 0.144 4.484 4.340 -0.000 0.000 0.247 225 Q C -0.010 176.093 176.000 0.172 0.000 1.028 225 Q CA 0.378 56.290 55.803 0.182 0.000 0.910 225 Q CB 0.190 28.984 28.738 0.093 0.000 1.276 225 Q HN 0.479 nan 8.270 nan 0.000 0.489 226 D N 0.835 121.305 120.400 0.117 0.000 2.708 226 D HA -0.236 4.404 4.640 -0.000 0.000 0.236 226 D C -1.039 175.364 176.300 0.172 0.000 1.146 226 D CA 1.082 55.173 54.000 0.151 0.000 0.662 226 D CB -1.753 39.134 40.800 0.146 0.000 1.059 226 D HN 0.898 nan 8.370 nan 0.000 0.428 227 N N -0.768 118.018 118.700 0.142 0.000 2.705 227 N HA -0.157 4.583 4.740 -0.000 0.000 0.255 227 N C 0.840 176.432 175.510 0.136 0.000 1.008 227 N CA 1.260 54.385 53.050 0.125 0.000 0.742 227 N CB -1.137 37.423 38.487 0.121 0.000 0.906 227 N HN 0.943 nan 8.380 nan 0.000 0.541 228 G N -1.446 107.460 108.800 0.177 0.000 2.149 228 G HA2 0.067 4.027 3.960 -0.000 0.000 0.235 228 G HA3 0.067 4.027 3.960 -0.000 0.000 0.235 228 G C 0.792 175.854 174.900 0.270 0.000 1.018 228 G CA 0.464 45.670 45.100 0.176 0.000 0.728 228 G HN 1.570 nan 8.290 nan 0.000 0.508 229 G N -2.237 106.763 108.800 0.333 0.000 2.182 229 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.248 229 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.248 229 G C 1.673 176.693 174.900 0.200 0.000 1.042 229 G CA 1.462 46.739 45.100 0.296 0.000 0.775 229 G HN 2.178 nan 8.290 nan 0.000 0.501 230 V N -3.372 116.626 119.914 0.140 0.000 2.515 230 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 230 V C 2.047 178.127 176.094 -0.023 0.000 1.058 230 V CA 2.521 64.852 62.300 0.052 0.000 1.064 230 V CB -0.664 31.149 31.823 -0.017 0.000 0.675 230 V HN 0.504 nan 8.190 nan 0.000 0.461 231 H N -0.301 118.862 119.070 0.155 0.000 2.548 231 H HA 0.347 4.903 4.556 -0.000 0.000 0.268 231 H C 1.919 177.317 175.328 0.115 0.000 0.975 231 H CA 1.414 57.545 56.048 0.138 0.000 1.195 231 H CB 0.029 29.848 29.762 0.094 0.000 1.397 231 H HN 0.441 nan 8.280 nan 0.000 0.572 232 I N -0.189 120.503 120.570 0.203 0.000 2.556 232 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 232 I C 1.394 177.629 176.117 0.197 0.000 1.105 232 I CA 0.431 61.823 61.300 0.154 0.000 1.436 232 I CB 0.070 38.108 38.000 0.063 0.000 1.139 232 I HN 0.139 nan 8.210 nan 0.000 0.438 233 N N 0.773 119.619 118.700 0.243 0.000 2.515 233 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 233 N C 1.870 177.598 175.510 0.364 0.000 1.109 233 N CA 1.092 54.336 53.050 0.324 0.000 0.903 233 N CB -0.125 38.565 38.487 0.338 0.000 0.969 233 N HN 0.343 nan 8.380 nan 0.000 0.450 234 S N -0.915 114.941 115.700 0.261 0.000 2.447 234 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 234 S C 2.111 176.791 174.600 0.134 0.000 1.006 234 S CA 0.853 59.168 58.200 0.193 0.000 0.957 234 S CB -0.672 62.630 63.200 0.171 0.000 0.773 234 S HN 0.282 nan 8.310 nan 0.000 0.507 235 G N 2.317 111.206 108.800 0.148 0.000 2.469 235 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 235 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 235 G C 1.321 176.267 174.900 0.077 0.000 1.136 235 G CA 1.064 46.229 45.100 0.109 0.000 0.759 235 G HN 0.592 nan 8.290 nan 0.000 0.562 236 I N 0.678 121.316 120.570 0.114 0.000 2.179 236 I HA -0.150 4.019 4.170 -0.000 0.000 0.242 236 I C 2.466 178.538 176.117 -0.074 0.000 1.088 236 I CA 0.677 62.023 61.300 0.078 0.000 1.357 236 I CB -0.133 38.003 38.000 0.227 0.000 1.051 236 I HN 0.085 nan 8.210 nan 0.000 0.409 237 I N 0.513 120.990 120.570 -0.155 0.000 2.353 237 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 237 I C 2.164 178.202 176.117 -0.132 0.000 1.119 237 I CA 1.273 62.459 61.300 -0.190 0.000 1.417 237 I CB -1.670 36.215 38.000 -0.191 0.000 1.078 237 I HN 0.266 nan 8.210 nan 0.000 0.421 238 N N 1.585 120.245 118.700 -0.067 0.000 2.061 238 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 238 N C 1.841 177.306 175.510 -0.075 0.000 1.030 238 N CA 1.476 54.499 53.050 -0.046 0.000 0.856 238 N CB -0.333 38.166 38.487 0.020 0.000 1.023 238 N HN 0.258 nan 8.380 nan 0.000 0.424 239 K N 0.863 121.207 120.400 -0.094 0.000 2.057 239 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 239 K C 1.776 178.273 176.600 -0.171 0.000 1.049 239 K CA 1.324 57.525 56.287 -0.144 0.000 0.931 239 K CB -0.565 31.829 32.500 -0.176 0.000 0.714 239 K HN 0.133 nan 8.250 nan 0.000 0.440 240 A N 0.541 123.218 122.820 -0.238 0.000 1.908 240 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 240 A C 2.371 179.766 177.584 -0.314 0.000 1.181 240 A CA 2.125 53.936 52.037 -0.377 0.000 0.627 240 A CB -1.063 17.484 19.000 -0.755 0.000 0.818 240 A HN 0.453 nan 8.150 nan 0.000 0.445 241 A N -1.707 120.956 122.820 -0.262 0.000 1.929 241 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 241 A C 2.122 179.553 177.584 -0.255 0.000 1.176 241 A CA 1.506 53.372 52.037 -0.284 0.000 0.628 241 A CB -0.767 17.980 19.000 -0.422 0.000 0.816 241 A HN 0.755 nan 8.150 nan 0.000 0.444 242 Y N 0.558 120.625 120.300 -0.389 0.000 2.181 242 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 242 Y C 1.891 177.463 175.900 -0.546 0.000 1.146 242 Y CA 1.841 59.539 58.100 -0.670 0.000 1.164 242 Y CB -0.262 37.829 38.460 -0.616 0.000 0.982 242 Y HN 0.207 nan 8.280 nan 0.000 0.515 243 L N -0.317 120.697 121.223 -0.349 0.000 2.083 243 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 243 L C 2.405 179.077 176.870 -0.329 0.000 1.083 243 L CA 1.424 56.058 54.840 -0.343 0.000 0.752 243 L CB -0.499 41.455 42.059 -0.175 0.000 0.899 243 L HN 0.310 nan 8.230 nan 0.000 0.433 244 I N -1.255 119.160 120.570 -0.258 0.000 2.226 244 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 244 I C 2.790 178.788 176.117 -0.198 0.000 1.100 244 I CA 1.235 62.440 61.300 -0.159 0.000 1.374 244 I CB -0.214 37.760 38.000 -0.043 0.000 1.057 244 I HN 0.196 nan 8.210 nan 0.000 0.413 245 S N -0.007 115.516 115.700 -0.295 0.000 2.335 245 S HA -0.142 4.328 4.470 -0.000 0.000 0.217 245 S C 1.935 176.305 174.600 -0.383 0.000 1.032 245 S CA 1.190 59.219 58.200 -0.286 0.000 0.985 245 S CB 0.054 63.097 63.200 -0.262 0.000 0.896 245 S HN 0.353 nan 8.310 nan 0.000 0.445 246 Q N 0.184 119.577 119.800 -0.677 0.000 2.396 246 Q HA 0.329 4.669 4.340 -0.000 0.000 0.209 246 Q C 1.169 176.888 176.000 -0.469 0.000 0.906 246 Q CA 0.633 56.041 55.803 -0.657 0.000 0.927 246 Q CB 0.113 28.143 28.738 -1.181 0.000 1.069 246 Q HN 0.619 nan 8.270 nan 0.000 0.523 247 G N -0.100 108.455 108.800 -0.408 0.000 2.781 247 G HA2 0.185 4.144 3.960 -0.000 0.000 0.683 247 G HA3 0.185 4.144 3.960 -0.000 0.000 0.683 247 G C 0.003 174.788 174.900 -0.192 0.000 1.390 247 G CA -0.066 44.892 45.100 -0.236 0.000 0.850 247 G HN 0.725 nan 8.290 nan 0.000 0.557 248 G N -2.035 106.708 108.800 -0.094 0.000 2.359 248 G HA2 0.621 4.580 3.960 -0.000 0.000 0.314 248 G HA3 0.621 4.580 3.960 -0.000 0.000 0.314 248 G C -0.736 174.166 174.900 0.004 0.000 1.364 248 G CA 0.507 45.586 45.100 -0.036 0.000 0.978 248 G HN 1.727 nan 8.290 nan 0.000 0.615 249 T N 0.528 115.100 114.554 0.031 0.000 2.786 249 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 249 T C -1.002 173.761 174.700 0.105 0.000 0.992 249 T CA -0.220 61.911 62.100 0.052 0.000 0.954 249 T CB 1.178 70.058 68.868 0.021 0.000 0.934 249 T HN 0.768 nan 8.240 nan 0.000 0.440 250 H N 1.976 121.050 119.070 0.005 0.000 2.658 250 H HA 0.342 4.898 4.556 -0.000 0.000 0.337 250 H C -0.661 174.718 175.328 0.085 0.000 1.009 250 H CA -1.080 54.967 56.048 -0.003 0.000 1.231 250 H CB 0.205 30.006 29.762 0.065 0.000 1.508 250 H HN 0.686 nan 8.280 nan 0.000 0.517 251 Y N 3.070 123.149 120.300 -0.368 0.000 3.152 251 Y HA -0.271 4.279 4.550 -0.000 0.000 0.212 251 Y C 1.650 177.495 175.900 -0.092 0.000 1.198 251 Y CA 1.664 59.615 58.100 -0.249 0.000 1.220 251 Y CB -1.519 36.767 38.460 -0.288 0.000 1.326 251 Y HN 1.085 nan 8.280 nan 0.000 0.562 252 G N -2.227 106.589 108.800 0.027 0.000 2.179 252 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.260 252 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.260 252 G C -0.146 174.789 174.900 0.057 0.000 0.977 252 G CA -0.075 45.047 45.100 0.038 0.000 0.641 252 G HN 0.618 nan 8.290 nan 0.000 0.533 253 V N 1.116 121.083 119.914 0.088 0.000 2.435 253 V HA 0.695 4.815 4.120 -0.000 0.000 0.290 253 V C 0.435 176.574 176.094 0.075 0.000 1.030 253 V CA -0.332 62.021 62.300 0.089 0.000 0.881 253 V CB 1.805 33.700 31.823 0.120 0.000 0.983 253 V HN 0.274 nan 8.190 nan 0.000 0.445 254 S N 3.377 119.104 115.700 0.046 0.000 2.489 254 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 254 S C -0.446 174.163 174.600 0.014 0.000 1.151 254 S CA -0.476 57.740 58.200 0.026 0.000 1.082 254 S CB 1.569 64.776 63.200 0.012 0.000 1.019 254 S HN 0.491 nan 8.310 nan 0.000 0.492 255 V N 3.808 123.718 119.914 -0.006 0.000 2.531 255 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 255 V C -0.332 175.728 176.094 -0.056 0.000 1.034 255 V CA -0.846 61.437 62.300 -0.029 0.000 0.865 255 V CB 1.843 33.637 31.823 -0.049 0.000 0.995 255 V HN 0.645 nan 8.190 nan 0.000 0.424 256 V N 3.892 123.774 119.914 -0.054 0.000 2.455 256 V HA 0.463 4.583 4.120 -0.000 0.000 0.273 256 V C 1.164 177.200 176.094 -0.097 0.000 1.045 256 V CA 0.014 62.273 62.300 -0.069 0.000 0.976 256 V CB 1.221 33.012 31.823 -0.053 0.000 0.993 256 V HN 1.009 nan 8.190 nan 0.000 0.475 257 G N 3.936 112.660 108.800 -0.126 0.000 2.491 257 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 257 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 257 G C 0.565 175.388 174.900 -0.129 0.000 1.266 257 G CA -0.282 44.722 45.100 -0.161 0.000 0.844 257 G HN 0.978 nan 8.290 nan 0.000 0.571 258 I N -0.507 119.986 120.570 -0.128 0.000 4.154 258 I HA 0.553 4.723 4.170 -0.000 0.000 0.334 258 I C 0.888 176.942 176.117 -0.106 0.000 1.371 258 I CA 0.041 61.270 61.300 -0.120 0.000 1.110 258 I CB -0.083 37.834 38.000 -0.138 0.000 1.085 258 I HN 0.946 nan 8.210 nan 0.000 0.398 259 G N 1.839 110.574 108.800 -0.109 0.000 2.661 259 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 259 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 259 G C 0.060 174.928 174.900 -0.053 0.000 1.298 259 G CA -0.214 44.834 45.100 -0.087 0.000 0.855 259 G HN 0.245 nan 8.290 nan 0.000 0.560 260 R N -0.422 120.045 120.500 -0.054 0.000 2.075 260 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 260 R C 2.042 178.351 176.300 0.015 0.000 1.114 260 R CA 1.547 57.622 56.100 -0.042 0.000 0.972 260 R CB -0.210 29.975 30.300 -0.193 0.000 0.869 260 R HN 0.576 nan 8.270 nan 0.000 0.437 261 D N 0.757 121.168 120.400 0.019 0.000 2.097 261 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 261 D C 1.669 178.041 176.300 0.119 0.000 0.989 261 D CA 1.396 55.436 54.000 0.066 0.000 0.827 261 D CB 0.003 40.828 40.800 0.041 0.000 0.966 261 D HN 0.128 nan 8.370 nan 0.000 0.456 262 K N -0.012 120.445 120.400 0.095 0.000 2.097 262 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 262 K C 2.064 178.785 176.600 0.203 0.000 1.050 262 K CA 0.329 56.705 56.287 0.148 0.000 0.938 262 K CB -0.178 32.308 32.500 -0.023 0.000 0.718 262 K HN 0.042 nan 8.250 nan 0.000 0.442 263 L N 0.965 122.271 121.223 0.138 0.000 2.012 263 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 263 L C 2.126 179.156 176.870 0.267 0.000 1.073 263 L CA 2.168 57.117 54.840 0.181 0.000 0.748 263 L CB -0.967 41.123 42.059 0.052 0.000 0.891 263 L HN 0.185 nan 8.230 nan 0.000 0.431 264 G N -0.910 108.030 108.800 0.235 0.000 2.418 264 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 264 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 264 G C 1.699 176.955 174.900 0.593 0.000 1.158 264 G CA 0.871 46.216 45.100 0.408 0.000 0.771 264 G HN 0.414 nan 8.290 nan 0.000 0.545 265 K N -0.231 120.442 120.400 0.456 0.000 2.026 265 K HA 0.049 4.368 4.320 -0.000 0.000 0.208 265 K C 2.479 179.322 176.600 0.404 0.000 1.048 265 K CA 0.926 57.469 56.287 0.427 0.000 0.929 265 K CB -0.231 32.464 32.500 0.326 0.000 0.713 265 K HN 0.319 nan 8.250 nan 0.000 0.439 266 I N -0.033 120.772 120.570 0.391 0.000 2.179 266 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 266 I C 1.977 178.257 176.117 0.271 0.000 1.088 266 I CA 1.359 62.840 61.300 0.301 0.000 1.357 266 I CB -0.197 37.981 38.000 0.297 0.000 1.051 266 I HN 0.040 nan 8.210 nan 0.000 0.409 267 F N -0.496 119.616 119.950 0.269 0.000 2.234 267 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 267 F C 2.396 178.409 175.800 0.354 0.000 1.087 267 F CA 1.334 59.501 58.000 0.277 0.000 1.340 267 F CB -0.634 38.486 39.000 0.200 0.000 1.031 267 F HN 0.042 nan 8.300 nan 0.000 0.500 268 Y N 0.698 121.276 120.300 0.462 0.000 2.200 268 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 268 Y C 2.681 178.616 175.900 0.059 0.000 1.137 268 Y CA 1.672 59.860 58.100 0.146 0.000 1.163 268 Y CB -0.368 37.975 38.460 -0.196 0.000 0.988 268 Y HN -0.074 nan 8.280 nan 0.000 0.518 269 R N 0.243 120.855 120.500 0.186 0.000 2.075 269 R HA -0.130 4.209 4.340 -0.000 0.000 0.232 269 R C 2.393 178.682 176.300 -0.019 0.000 1.126 269 R CA 1.351 57.475 56.100 0.040 0.000 0.963 269 R CB -0.600 29.776 30.300 0.126 0.000 0.858 269 R HN 0.397 nan 8.270 nan 0.000 0.435 270 A N 1.182 124.035 122.820 0.056 0.000 1.883 270 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 270 A C 2.061 179.643 177.584 -0.003 0.000 1.186 270 A CA 1.571 53.646 52.037 0.065 0.000 0.624 270 A CB -0.741 18.202 19.000 -0.094 0.000 0.822 270 A HN 0.415 nan 8.150 nan 0.000 0.444 271 L N 0.292 121.490 121.223 -0.041 0.000 2.017 271 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 271 L C 2.636 179.384 176.870 -0.203 0.000 1.073 271 L CA 3.013 57.803 54.840 -0.083 0.000 0.745 271 L CB -0.804 41.211 42.059 -0.074 0.000 0.894 271 L HN 0.550 nan 8.230 nan 0.000 0.432 272 T N -4.489 109.846 114.554 -0.366 0.000 3.067 272 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 272 T C 1.582 176.102 174.700 -0.300 0.000 1.105 272 T CA 0.602 62.473 62.100 -0.381 0.000 1.104 272 T CB 0.002 68.515 68.868 -0.592 0.000 0.925 272 T HN 0.433 nan 8.240 nan 0.000 0.498 273 Q N -1.129 118.464 119.800 -0.345 0.000 2.322 273 Q HA 0.232 4.572 4.340 -0.000 0.000 0.250 273 Q C 0.593 176.261 176.000 -0.554 0.000 0.853 273 Q CA 0.408 55.901 55.803 -0.518 0.000 0.951 273 Q CB 0.628 28.899 28.738 -0.779 0.000 1.114 273 Q HN 0.628 nan 8.270 nan 0.000 0.523 274 Y N -0.351 119.897 120.300 -0.086 0.000 2.452 274 Y HA 0.288 4.838 4.550 -0.000 0.000 0.262 274 Y C 0.862 176.720 175.900 -0.070 0.000 1.089 274 Y CA -0.316 57.739 58.100 -0.075 0.000 1.262 274 Y CB 0.866 39.275 38.460 -0.085 0.000 1.236 274 Y HN -0.122 nan 8.280 nan 0.000 0.512 275 L N 1.374 122.635 121.223 0.065 0.000 2.436 275 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 275 L C 0.680 177.553 176.870 0.006 0.000 1.168 275 L CA -0.070 54.786 54.840 0.028 0.000 0.815 275 L CB 0.905 42.974 42.059 0.016 0.000 1.109 275 L HN 0.165 nan 8.230 nan 0.000 0.462 276 T N -1.702 112.855 114.554 0.006 0.000 2.888 276 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 276 T C -2.260 172.437 174.700 -0.005 0.000 1.063 276 T CA -1.823 60.275 62.100 -0.003 0.000 1.010 276 T CB 1.830 70.698 68.868 0.001 0.000 1.214 276 T HN 0.212 nan 8.240 nan 0.000 0.533 277 P HA -0.015 nan 4.420 nan 0.000 0.218 277 P C 1.114 178.412 177.300 -0.004 0.000 1.148 277 P CA 1.312 64.406 63.100 -0.010 0.000 0.822 277 P CB -0.110 31.587 31.700 -0.006 0.000 0.784 278 T N -5.483 109.072 114.554 0.002 0.000 3.248 278 T HA 0.292 4.642 4.350 -0.000 0.000 0.271 278 T C 0.444 175.152 174.700 0.013 0.000 1.005 278 T CA -0.435 61.668 62.100 0.006 0.000 0.902 278 T CB -0.733 68.137 68.868 0.004 0.000 1.102 278 T HN -0.214 nan 8.240 nan 0.000 0.548 279 S N 3.701 119.413 115.700 0.020 0.000 2.560 279 S HA 0.333 4.803 4.470 -0.000 0.000 0.284 279 S C 0.604 175.241 174.600 0.061 0.000 1.327 279 S CA -0.501 57.718 58.200 0.031 0.000 1.055 279 S CB 0.224 63.445 63.200 0.035 0.000 0.868 279 S HN 0.885 nan 8.310 nan 0.000 0.506 280 N N 0.772 119.510 118.700 0.063 0.000 2.906 280 N HA 0.417 5.157 4.740 -0.000 0.000 0.327 280 N C 0.329 175.977 175.510 0.231 0.000 1.344 280 N CA -0.903 52.211 53.050 0.107 0.000 0.823 280 N CB -0.349 38.153 38.487 0.024 0.000 1.351 280 N HN 0.290 nan 8.380 nan 0.000 0.604 281 F N -0.285 119.672 119.950 0.011 0.000 2.134 281 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 281 F C 2.704 178.426 175.800 -0.130 0.000 1.097 281 F CA 1.143 59.132 58.000 -0.018 0.000 1.264 281 F CB -1.189 37.801 39.000 -0.016 0.000 1.001 281 F HN 0.591 nan 8.300 nan 0.000 0.479 282 S N -0.528 115.194 115.700 0.037 0.000 2.399 282 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 282 S C 1.846 176.371 174.600 -0.126 0.000 1.022 282 S CA 1.285 59.425 58.200 -0.100 0.000 0.983 282 S CB -0.198 62.945 63.200 -0.095 0.000 0.803 282 S HN 0.510 nan 8.310 nan 0.000 0.480 283 Q N -0.044 119.716 119.800 -0.066 0.000 2.311 283 Q HA 0.122 4.462 4.340 -0.000 0.000 0.203 283 Q C 2.025 177.948 176.000 -0.129 0.000 0.954 283 Q CA 0.754 56.501 55.803 -0.092 0.000 0.885 283 Q CB -0.183 28.529 28.738 -0.042 0.000 0.963 283 Q HN 0.503 nan 8.270 nan 0.000 0.471 284 L N 0.999 122.158 121.223 -0.107 0.000 2.046 284 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 284 L C 2.300 178.920 176.870 -0.418 0.000 1.077 284 L CA 1.773 56.517 54.840 -0.160 0.000 0.747 284 L CB -0.332 41.713 42.059 -0.023 0.000 0.896 284 L HN 0.053 nan 8.230 nan 0.000 0.432 285 R N -0.337 119.775 120.500 -0.646 0.000 2.083 285 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 285 R C 2.124 178.065 176.300 -0.598 0.000 1.137 285 R CA 1.557 56.995 56.100 -1.104 0.000 0.951 285 R CB -0.469 29.253 30.300 -0.964 0.000 0.851 285 R HN 0.503 nan 8.270 nan 0.000 0.434 286 A N 0.569 123.158 122.820 -0.386 0.000 1.969 286 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 286 A C 2.321 179.716 177.584 -0.314 0.000 1.169 286 A CA 1.502 53.365 52.037 -0.290 0.000 0.635 286 A CB -0.600 18.267 19.000 -0.222 0.000 0.810 286 A HN 0.563 nan 8.150 nan 0.000 0.445 287 A N -0.168 122.472 122.820 -0.299 0.000 1.898 287 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 287 A C 2.459 179.882 177.584 -0.269 0.000 1.181 287 A CA 1.847 53.713 52.037 -0.285 0.000 0.620 287 A CB -0.876 18.052 19.000 -0.120 0.000 0.819 287 A HN 0.984 nan 8.150 nan 0.000 0.442 288 A N -0.687 121.950 122.820 -0.306 0.000 1.968 288 A HA 0.095 4.414 4.320 -0.000 0.000 0.217 288 A C 2.180 179.671 177.584 -0.154 0.000 1.169 288 A CA 1.547 53.425 52.037 -0.264 0.000 0.638 288 A CB -0.699 18.131 19.000 -0.284 0.000 0.812 288 A HN 0.329 nan 8.150 nan 0.000 0.446 289 V N -0.163 119.636 119.914 -0.193 0.000 2.358 289 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 289 V C 2.733 178.752 176.094 -0.126 0.000 1.047 289 V CA 2.297 64.525 62.300 -0.121 0.000 1.035 289 V CB -0.646 31.094 31.823 -0.138 0.000 0.658 289 V HN 0.708 nan 8.190 nan 0.000 0.452 290 Q N 0.429 120.089 119.800 -0.233 0.000 2.124 290 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 290 Q C 2.291 178.189 176.000 -0.171 0.000 0.977 290 Q CA 2.311 57.939 55.803 -0.291 0.000 0.850 290 Q CB -0.424 27.946 28.738 -0.613 0.000 0.901 290 Q HN 0.606 nan 8.270 nan 0.000 0.429 291 S N 0.122 115.761 115.700 -0.102 0.000 2.356 291 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 291 S C 1.954 176.588 174.600 0.057 0.000 1.032 291 S CA 1.049 59.299 58.200 0.083 0.000 1.005 291 S CB -0.679 62.586 63.200 0.109 0.000 0.867 291 S HN 0.611 nan 8.310 nan 0.000 0.449 292 A N 1.258 124.124 122.820 0.077 0.000 1.933 292 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 292 A C 2.305 179.966 177.584 0.129 0.000 1.175 292 A CA 1.999 54.151 52.037 0.193 0.000 0.628 292 A CB -1.307 17.814 19.000 0.201 0.000 0.814 292 A HN 0.471 nan 8.150 nan 0.000 0.444 293 T N 0.362 114.944 114.554 0.046 0.000 2.684 293 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 293 T C 1.538 176.235 174.700 -0.005 0.000 1.036 293 T CA 1.644 63.757 62.100 0.021 0.000 1.148 293 T CB -0.471 68.385 68.868 -0.019 0.000 0.863 293 T HN 0.487 nan 8.240 nan 0.000 0.436 294 D N 1.029 121.420 120.400 -0.014 0.000 2.133 294 D HA -0.050 4.590 4.640 -0.000 0.000 0.195 294 D C 2.086 178.324 176.300 -0.105 0.000 0.997 294 D CA 0.939 54.926 54.000 -0.022 0.000 0.840 294 D CB -0.360 40.462 40.800 0.038 0.000 0.947 294 D HN 0.331 nan 8.370 nan 0.000 0.452 295 L N -1.322 119.764 121.223 -0.227 0.000 2.127 295 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 295 L C 1.417 177.884 176.870 -0.672 0.000 1.080 295 L CA 0.857 55.363 54.840 -0.556 0.000 0.768 295 L CB -0.092 41.404 42.059 -0.938 0.000 0.924 295 L HN 0.065 nan 8.230 nan 0.000 0.444 296 Y N -0.743 119.576 120.300 0.033 0.000 2.527 296 Y HA 0.504 5.054 4.550 -0.000 0.000 0.247 296 Y C 0.909 176.818 175.900 0.016 0.000 1.138 296 Y CA -0.195 57.919 58.100 0.024 0.000 1.228 296 Y CB 0.570 39.045 38.460 0.025 0.000 1.252 296 Y HN 0.077 nan 8.280 nan 0.000 0.531 297 G N 0.440 109.297 108.800 0.095 0.000 2.788 297 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G C 0.589 175.528 174.900 0.064 0.000 1.147 297 G CA -0.229 44.910 45.100 0.066 0.000 0.755 297 G HN 0.367 nan 8.290 nan 0.000 0.634 298 S N -0.719 115.001 115.700 0.034 0.000 2.507 298 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 298 S C 1.886 176.501 174.600 0.025 0.000 0.988 298 S CA 2.062 60.276 58.200 0.023 0.000 0.944 298 S CB -0.081 63.122 63.200 0.005 0.000 0.762 298 S HN 2.206 nan 8.310 nan 0.000 0.526 299 T N -0.095 114.477 114.554 0.030 0.000 3.174 299 T HA 0.347 4.697 4.350 -0.000 0.000 0.269 299 T C 0.535 175.254 174.700 0.031 0.000 1.017 299 T CA -0.055 62.059 62.100 0.024 0.000 0.899 299 T CB -0.239 68.640 68.868 0.018 0.000 1.077 299 T HN 0.442 nan 8.240 nan 0.000 0.552 300 S N 0.660 116.390 115.700 0.049 0.000 2.608 300 S HA 0.214 4.683 4.470 -0.000 0.000 0.261 300 S C 1.293 175.903 174.600 0.016 0.000 1.314 300 S CA -0.453 57.774 58.200 0.046 0.000 0.992 300 S CB 1.318 64.580 63.200 0.104 0.000 0.935 300 S HN 0.246 nan 8.310 nan 0.000 0.564 301 Q N 0.511 120.303 119.800 -0.013 0.000 2.167 301 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 301 Q C 1.577 177.549 176.000 -0.046 0.000 0.970 301 Q CA 1.893 57.676 55.803 -0.032 0.000 0.855 301 Q CB -0.489 28.218 28.738 -0.051 0.000 0.911 301 Q HN 0.856 nan 8.270 nan 0.000 0.438 302 E N -0.872 119.281 120.200 -0.079 0.000 2.047 302 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 302 E C 1.967 178.581 176.600 0.023 0.000 0.987 302 E CA 1.394 57.738 56.400 -0.093 0.000 0.799 302 E CB -0.288 29.240 29.700 -0.287 0.000 0.752 302 E HN 0.176 nan 8.360 nan 0.000 0.449 303 V N 1.138 121.091 119.914 0.064 0.000 2.295 303 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 303 V C 2.244 178.363 176.094 0.041 0.000 1.049 303 V CA 1.861 64.198 62.300 0.063 0.000 1.024 303 V CB -0.931 30.925 31.823 0.056 0.000 0.648 303 V HN 0.365 nan 8.190 nan 0.000 0.447 304 A N -0.348 122.487 122.820 0.025 0.000 1.892 304 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 304 A C 2.479 180.077 177.584 0.024 0.000 1.188 304 A CA 2.530 54.578 52.037 0.019 0.000 0.631 304 A CB -0.782 18.222 19.000 0.007 0.000 0.822 304 A HN 0.521 nan 8.150 nan 0.000 0.447 305 S N -0.664 115.043 115.700 0.012 0.000 2.402 305 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 305 S C 1.834 176.459 174.600 0.043 0.000 1.021 305 S CA 1.216 59.420 58.200 0.007 0.000 0.974 305 S CB -0.348 62.836 63.200 -0.027 0.000 0.800 305 S HN 0.346 nan 8.310 nan 0.000 0.484 306 V N 1.878 121.842 119.914 0.083 0.000 2.407 306 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 306 V C 2.222 178.459 176.094 0.239 0.000 1.055 306 V CA 1.610 64.016 62.300 0.178 0.000 1.049 306 V CB -0.511 31.422 31.823 0.184 0.000 0.662 306 V HN 0.417 nan 8.190 nan 0.000 0.455 307 K N -0.649 119.832 120.400 0.136 0.000 2.025 307 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 307 K C 2.380 179.060 176.600 0.133 0.000 1.049 307 K CA 1.155 57.520 56.287 0.128 0.000 0.933 307 K CB -0.233 32.303 32.500 0.059 0.000 0.714 307 K HN 0.373 nan 8.250 nan 0.000 0.438 308 Q N 0.306 120.156 119.800 0.084 0.000 2.061 308 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 308 Q C 2.254 178.291 176.000 0.063 0.000 0.984 308 Q CA 1.800 57.641 55.803 0.064 0.000 0.846 308 Q CB -0.390 28.369 28.738 0.034 0.000 0.902 308 Q HN 0.344 nan 8.270 nan 0.000 0.421 309 A N 0.255 123.091 122.820 0.026 0.000 1.883 309 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 309 A C 1.950 179.466 177.584 -0.113 0.000 1.186 309 A CA 1.426 53.416 52.037 -0.077 0.000 0.624 309 A CB -0.899 17.991 19.000 -0.183 0.000 0.822 309 A HN 0.283 nan 8.150 nan 0.000 0.444 310 F N 0.583 120.540 119.950 0.011 0.000 2.146 310 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 310 F C 2.129 177.923 175.800 -0.010 0.000 1.096 310 F CA 1.634 59.626 58.000 -0.014 0.000 1.275 310 F CB -0.365 38.613 39.000 -0.037 0.000 1.008 310 F HN 0.201 nan 8.300 nan 0.000 0.480 311 D N 0.122 120.627 120.400 0.174 0.000 2.123 311 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 311 D C 2.332 178.709 176.300 0.128 0.000 0.992 311 D CA 1.448 55.519 54.000 0.118 0.000 0.833 311 D CB -0.629 40.229 40.800 0.098 0.000 0.954 311 D HN 0.244 nan 8.370 nan 0.000 0.455 312 A N 0.547 123.453 122.820 0.142 0.000 2.019 312 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 312 A C 2.144 179.925 177.584 0.329 0.000 1.164 312 A CA 1.521 53.700 52.037 0.237 0.000 0.644 312 A CB -0.349 18.792 19.000 0.236 0.000 0.805 312 A HN 0.256 nan 8.150 nan 0.000 0.449 313 V N -4.236 115.767 119.914 0.150 0.000 3.542 313 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 313 V C 1.152 177.026 176.094 -0.366 0.000 1.364 313 V CA 0.506 62.820 62.300 0.023 0.000 1.118 313 V CB -0.822 31.010 31.823 0.015 0.000 0.972 313 V HN 1.418 nan 8.190 nan 0.000 0.430 314 G N 0.231 108.892 108.800 -0.230 0.000 2.147 314 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 314 G C -0.023 174.810 174.900 -0.112 0.000 1.005 314 G CA 0.096 45.048 45.100 -0.247 0.000 0.713 314 G HN 0.902 nan 8.290 nan 0.000 0.515 315 V N 0.621 120.506 119.914 -0.049 0.000 2.318 315 V HA 0.556 4.676 4.120 -0.000 0.000 0.271 315 V C 0.514 176.570 176.094 -0.063 0.000 1.030 315 V CA -0.402 61.838 62.300 -0.100 0.000 0.844 315 V CB 1.300 33.182 31.823 0.097 0.000 1.015 315 V HN 0.287 nan 8.190 nan 0.000 0.460 316 K N 0.000 120.323 120.400 -0.128 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.082 0.000 0.838 316 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543