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 3p7w_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.109 176.117 -0.013 0.000 1.063 1 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 1 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 2 T N 4.520 119.061 114.554 -0.022 0.000 2.780 2 T HA 0.752 5.101 4.350 -0.000 0.000 0.294 2 T C 0.174 174.874 174.700 0.001 0.000 0.949 2 T CA 0.221 62.322 62.100 0.002 0.000 1.074 2 T CB 1.242 70.111 68.868 0.003 0.000 0.910 2 T HN 0.928 nan 8.240 nan 0.000 0.501 3 G N 2.228 111.045 108.800 0.028 0.000 2.364 3 G HA2 0.509 4.468 3.960 -0.000 0.000 0.286 3 G HA3 0.509 4.468 3.960 -0.000 0.000 0.286 3 G C -1.016 173.935 174.900 0.085 0.000 1.241 3 G CA -0.811 44.318 45.100 0.048 0.000 0.887 3 G HN 0.702 nan 8.290 nan 0.000 0.484 4 T N 0.184 114.822 114.554 0.139 0.000 2.902 4 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 4 T C 0.165 174.953 174.700 0.146 0.000 1.009 4 T CA -0.407 61.772 62.100 0.132 0.000 1.051 4 T CB 1.576 70.530 68.868 0.143 0.000 0.999 4 T HN 0.567 nan 8.240 nan 0.000 0.474 5 S N 2.431 118.193 115.700 0.103 0.000 2.528 5 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 5 S C 0.715 175.385 174.600 0.117 0.000 1.297 5 S CA -0.807 57.452 58.200 0.097 0.000 1.052 5 S CB 0.267 63.498 63.200 0.051 0.000 0.917 5 S HN 0.958 nan 8.310 nan 0.000 0.492 6 T N -1.033 113.612 114.554 0.151 0.000 2.864 6 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 6 T C -0.835 173.937 174.700 0.121 0.000 1.082 6 T CA -0.840 61.356 62.100 0.160 0.000 1.009 6 T CB 1.025 70.068 68.868 0.293 0.000 1.234 6 T HN 0.261 nan 8.240 nan 0.000 0.526 7 V N 0.879 120.846 119.914 0.087 0.000 2.444 7 V HA 0.757 4.877 4.120 -0.000 0.000 0.294 7 V C 0.748 176.866 176.094 0.040 0.000 1.022 7 V CA -0.427 61.907 62.300 0.057 0.000 0.850 7 V CB 1.166 33.012 31.823 0.037 0.000 0.992 7 V HN 1.298 nan 8.190 nan 0.000 0.426 8 G N 2.379 111.209 108.800 0.050 0.000 2.552 8 G HA2 0.714 4.673 3.960 -0.000 0.000 0.318 8 G HA3 0.714 4.673 3.960 -0.000 0.000 0.318 8 G C -1.262 173.654 174.900 0.026 0.000 1.240 8 G CA -0.724 44.420 45.100 0.073 0.000 1.002 8 G HN 0.712 nan 8.290 nan 0.000 0.493 9 V N -0.828 119.099 119.914 0.023 0.000 2.888 9 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 9 V C 0.141 176.031 176.094 -0.341 0.000 1.114 9 V CA 0.571 62.822 62.300 -0.081 0.000 0.940 9 V CB 1.783 33.618 31.823 0.020 0.000 1.021 9 V HN 1.557 nan 8.190 nan 0.000 0.426 10 G N 4.589 113.103 108.800 -0.476 0.000 2.619 10 G HA2 0.630 4.590 3.960 -0.000 0.000 0.305 10 G HA3 0.630 4.590 3.960 -0.000 0.000 0.305 10 G C -1.790 172.875 174.900 -0.391 0.000 1.330 10 G CA -0.915 43.722 45.100 -0.772 0.000 0.789 10 G HN 0.764 nan 8.290 nan 0.000 0.487 11 R N -0.631 119.743 120.500 -0.210 0.000 2.599 11 R HA 0.589 4.929 4.340 -0.000 0.000 0.295 11 R C 0.496 176.740 176.300 -0.094 0.000 0.963 11 R CA -0.310 55.784 56.100 -0.010 0.000 0.883 11 R CB 1.771 32.201 30.300 0.217 0.000 1.171 11 R HN 0.819 nan 8.270 nan 0.000 0.450 12 G N 0.825 109.544 108.800 -0.134 0.000 2.616 12 G HA2 0.138 4.097 3.960 -0.000 0.000 0.268 12 G HA3 0.138 4.097 3.960 -0.000 0.000 0.268 12 G C 1.044 175.910 174.900 -0.057 0.000 1.213 12 G CA -0.620 44.389 45.100 -0.151 0.000 0.926 12 G HN 0.419 nan 8.290 nan 0.000 0.523 13 V N 0.225 120.110 119.914 -0.047 0.000 2.277 13 V HA -0.209 3.910 4.120 -0.000 0.000 0.253 13 V C 2.511 178.621 176.094 0.026 0.000 1.067 13 V CA 1.718 64.020 62.300 0.004 0.000 1.047 13 V CB -0.616 31.218 31.823 0.018 0.000 0.649 13 V HN 0.506 nan 8.190 nan 0.000 0.447 14 L N 0.011 121.249 121.223 0.025 0.000 2.627 14 L HA 0.335 4.675 4.340 -0.000 0.000 0.232 14 L C 1.592 178.474 176.870 0.020 0.000 1.150 14 L CA 0.723 55.580 54.840 0.028 0.000 0.917 14 L CB -0.487 41.592 42.059 0.033 0.000 1.104 14 L HN 0.577 nan 8.230 nan 0.000 0.445 15 G N 0.550 109.361 108.800 0.018 0.000 2.141 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 15 G C -0.105 174.806 174.900 0.018 0.000 0.982 15 G CA 0.169 45.286 45.100 0.028 0.000 0.662 15 G HN 0.537 nan 8.290 nan 0.000 0.527 16 D N 0.269 120.664 120.400 -0.009 0.000 2.308 16 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 16 D C 0.272 176.543 176.300 -0.049 0.000 1.127 16 D CA -0.328 53.653 54.000 -0.031 0.000 0.876 16 D CB 1.147 41.915 40.800 -0.054 0.000 1.176 16 D HN 0.451 nan 8.370 nan 0.000 0.446 17 Q N 1.418 121.210 119.800 -0.014 0.000 2.261 17 Q HA 0.250 4.589 4.340 -0.000 0.000 0.252 17 Q C -0.540 175.407 176.000 -0.089 0.000 0.915 17 Q CA -0.622 55.190 55.803 0.015 0.000 0.915 17 Q CB 0.733 29.540 28.738 0.116 0.000 1.204 17 Q HN 0.559 nan 8.270 nan 0.000 0.421 18 K N 2.396 122.705 120.400 -0.150 0.000 2.532 18 K HA 0.415 4.735 4.320 -0.000 0.000 0.265 18 K C -1.233 175.291 176.600 -0.127 0.000 0.948 18 K CA -0.966 55.188 56.287 -0.223 0.000 0.842 18 K CB 1.037 33.172 32.500 -0.608 0.000 1.392 18 K HN 0.445 nan 8.250 nan 0.000 0.436 19 N N 2.130 120.814 118.700 -0.026 0.000 2.518 19 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 19 N C -0.099 175.445 175.510 0.058 0.000 1.119 19 N CA -0.362 52.698 53.050 0.017 0.000 0.983 19 N CB 0.816 39.329 38.487 0.044 0.000 1.139 19 N HN 0.579 nan 8.380 nan 0.000 0.465 20 I N -1.424 119.148 120.570 0.003 0.000 2.647 20 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 20 I C -0.652 175.478 176.117 0.021 0.000 1.078 20 I CA -0.903 60.408 61.300 0.017 0.000 1.048 20 I CB 1.603 39.544 38.000 -0.098 0.000 1.239 20 I HN 0.220 nan 8.210 nan 0.000 0.421 21 N N 3.449 122.183 118.700 0.056 0.000 2.442 21 N HA 0.457 5.197 4.740 -0.000 0.000 0.265 21 N C -0.002 175.572 175.510 0.107 0.000 1.138 21 N CA 0.081 53.166 53.050 0.058 0.000 0.956 21 N CB 1.147 39.634 38.487 0.000 0.000 1.067 21 N HN 0.825 nan 8.380 nan 0.000 0.474 22 T N -1.346 113.272 114.554 0.108 0.000 2.858 22 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 22 T C -0.372 174.445 174.700 0.196 0.000 1.052 22 T CA -0.787 61.404 62.100 0.151 0.000 1.009 22 T CB 1.728 70.743 68.868 0.246 0.000 1.241 22 T HN 0.166 nan 8.240 nan 0.000 0.542 23 T N 1.208 115.918 114.554 0.260 0.000 2.881 23 T HA 0.476 4.825 4.350 -0.000 0.000 0.290 23 T C -1.988 172.907 174.700 0.325 0.000 1.000 23 T CA -0.477 61.770 62.100 0.245 0.000 0.978 23 T CB 1.035 69.999 68.868 0.160 0.000 0.997 23 T HN 0.642 nan 8.240 nan 0.000 0.443 24 Y N 2.461 122.829 120.300 0.112 0.000 2.331 24 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 24 Y C -0.100 175.794 175.900 -0.010 0.000 0.976 24 Y CA -0.525 57.532 58.100 -0.073 0.000 1.137 24 Y CB 1.131 39.474 38.460 -0.195 0.000 1.172 24 Y HN 0.570 nan 8.280 nan 0.000 0.478 25 S N 4.823 120.121 115.700 -0.669 0.000 2.423 25 S HA 0.367 4.836 4.470 -0.000 0.000 0.213 25 S C 0.140 174.425 174.600 -0.526 0.000 1.131 25 S CA 0.288 58.146 58.200 -0.570 0.000 1.155 25 S CB -0.061 63.066 63.200 -0.122 0.000 1.202 25 S HN 1.021 nan 8.310 nan 0.000 0.441 26 T N 2.394 116.427 114.554 -0.869 0.000 12.481 26 T HA -0.272 4.077 4.350 -0.000 0.000 0.418 26 T C 0.052 174.384 174.700 -0.613 0.000 1.450 26 T CA 2.252 64.031 62.100 -0.535 0.000 2.393 26 T CB -1.595 67.133 68.868 -0.233 0.000 2.837 26 T HN 0.694 nan 8.240 nan 0.000 0.792 27 Y N -0.526 119.502 120.300 -0.453 0.000 2.631 27 Y HA 0.620 5.169 4.550 -0.000 0.000 0.328 27 Y C -0.155 175.392 175.900 -0.589 0.000 1.118 27 Y CA -1.290 56.537 58.100 -0.455 0.000 1.206 27 Y CB 0.922 39.023 38.460 -0.598 0.000 1.337 27 Y HN 0.189 nan 8.280 nan 0.000 0.515 28 Y N 0.730 121.037 120.300 0.011 0.000 2.341 28 Y HA 0.334 4.884 4.550 -0.001 0.000 0.340 28 Y C -1.024 174.855 175.900 -0.035 0.000 0.997 28 Y CA -0.666 57.504 58.100 0.117 0.000 1.149 28 Y CB 0.245 38.844 38.460 0.232 0.000 1.171 28 Y HN 0.355 nan 8.280 nan 0.000 0.494 29 Y N 2.537 123.029 120.300 0.321 0.000 2.361 29 Y HA 0.350 4.900 4.550 -0.001 0.000 0.332 29 Y C 0.087 176.053 175.900 0.110 0.000 1.101 29 Y CA -1.158 57.070 58.100 0.213 0.000 1.137 29 Y CB 1.079 39.601 38.460 0.104 0.000 1.207 29 Y HN 0.430 nan 8.280 nan 0.000 0.463 30 L N 3.944 125.257 121.223 0.150 0.000 2.382 30 L HA 0.146 4.486 4.340 -0.000 0.000 0.259 30 L C -0.199 176.560 176.870 -0.186 0.000 1.291 30 L CA 0.349 54.973 54.840 -0.360 0.000 1.176 30 L CB -0.462 41.200 42.059 -0.662 0.000 1.373 30 L HN 0.578 nan 8.230 nan 0.000 0.426 31 Q N 1.877 121.647 119.800 -0.050 0.000 2.294 31 Q HA 0.179 4.518 4.340 -0.000 0.000 0.264 31 Q C -1.373 174.564 176.000 -0.105 0.000 0.992 31 Q CA -0.709 54.994 55.803 -0.166 0.000 0.747 31 Q CB 2.082 30.727 28.738 -0.155 0.000 1.262 31 Q HN 0.288 nan 8.270 nan 0.000 0.452 32 D N 3.107 123.414 120.400 -0.156 0.000 2.359 32 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 32 D C -0.279 175.874 176.300 -0.245 0.000 1.118 32 D CA -0.183 53.726 54.000 -0.151 0.000 0.844 32 D CB 0.856 41.496 40.800 -0.267 0.000 1.059 32 D HN 0.674 nan 8.370 nan 0.000 0.493 33 N N 1.266 119.872 118.700 -0.155 0.000 2.398 33 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 33 N C 1.286 176.722 175.510 -0.123 0.000 1.122 33 N CA 0.422 53.392 53.050 -0.134 0.000 0.866 33 N CB 0.474 38.923 38.487 -0.063 0.000 0.970 33 N HN 0.461 nan 8.380 nan 0.000 0.462 34 T N -2.059 112.409 114.554 -0.143 0.000 3.100 34 T HA 0.161 4.511 4.350 -0.000 0.000 0.253 34 T C 0.675 175.263 174.700 -0.186 0.000 1.118 34 T CA 0.053 62.078 62.100 -0.124 0.000 1.058 34 T CB 0.164 68.974 68.868 -0.096 0.000 0.953 34 T HN -0.014 nan 8.240 nan 0.000 0.515 35 R N 0.905 121.215 120.500 -0.317 0.000 2.422 35 R HA 0.551 4.890 4.340 -0.000 0.000 0.307 35 R C 1.030 177.006 176.300 -0.540 0.000 1.004 35 R CA -0.107 55.627 56.100 -0.609 0.000 0.882 35 R CB 1.361 31.057 30.300 -1.006 0.000 1.164 35 R HN 0.365 nan 8.270 nan 0.000 0.489 36 G N 2.641 111.282 108.800 -0.265 0.000 2.596 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 36 G C 0.015 174.885 174.900 -0.051 0.000 1.240 36 G CA 0.346 45.408 45.100 -0.063 0.000 0.985 36 G HN 0.630 nan 8.290 nan 0.000 0.555 37 D N 2.954 123.356 120.400 0.004 0.000 2.370 37 D HA 0.467 5.107 4.640 -0.000 0.000 0.230 37 D C 1.133 177.512 176.300 0.132 0.000 1.143 37 D CA 1.678 55.716 54.000 0.063 0.000 0.834 37 D CB -0.263 40.589 40.800 0.086 0.000 0.944 37 D HN 1.688 nan 8.370 nan 0.000 0.504 38 G N 0.504 109.294 108.800 -0.017 0.000 2.617 38 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.686 38 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.686 38 G C -0.898 173.911 174.900 -0.152 0.000 1.214 38 G CA -0.995 43.992 45.100 -0.189 0.000 0.796 38 G HN 0.134 nan 8.290 nan 0.000 0.654 39 I N 0.639 120.970 120.570 -0.398 0.000 2.436 39 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 39 I C -0.687 175.276 176.117 -0.256 0.000 1.010 39 I CA -0.681 60.513 61.300 -0.177 0.000 1.098 39 I CB 1.586 39.425 38.000 -0.269 0.000 1.266 39 I HN 0.331 nan 8.210 nan 0.000 0.434 40 F N 3.046 123.100 119.950 0.174 0.000 2.518 40 F HA 0.502 5.028 4.527 -0.000 0.000 0.323 40 F C 0.111 176.011 175.800 0.166 0.000 1.129 40 F CA -0.659 57.416 58.000 0.125 0.000 0.920 40 F CB 2.275 41.327 39.000 0.088 0.000 1.160 40 F HN 0.205 nan 8.300 nan 0.000 0.440 41 T N 2.633 117.303 114.554 0.194 0.000 2.824 41 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 41 T C -1.285 173.499 174.700 0.140 0.000 0.993 41 T CA -0.683 61.550 62.100 0.221 0.000 0.967 41 T CB 0.799 69.734 68.868 0.112 0.000 0.960 41 T HN 0.272 nan 8.240 nan 0.000 0.441 42 Y N 0.710 121.197 120.300 0.312 0.000 2.524 42 Y HA 0.493 5.042 4.550 -0.001 0.000 0.344 42 Y C 0.132 176.264 175.900 0.388 0.000 1.012 42 Y CA -1.297 56.995 58.100 0.320 0.000 1.068 42 Y CB 1.309 39.889 38.460 0.200 0.000 1.249 42 Y HN 0.467 nan 8.280 nan 0.000 0.468 43 D N 0.945 121.632 120.400 0.479 0.000 2.317 43 D HA 0.396 5.035 4.640 -0.000 0.000 0.234 43 D C 0.285 176.722 176.300 0.228 0.000 1.112 43 D CA -0.048 54.152 54.000 0.333 0.000 0.840 43 D CB 1.716 42.498 40.800 -0.031 0.000 1.078 43 D HN 0.705 nan 8.370 nan 0.000 0.486 44 A N 3.920 126.882 122.820 0.236 0.000 2.169 44 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 44 A C 0.994 178.629 177.584 0.085 0.000 1.153 44 A CA 0.296 52.432 52.037 0.166 0.000 0.756 44 A CB -0.287 18.851 19.000 0.231 0.000 0.813 44 A HN 0.773 nan 8.150 nan 0.000 0.471 45 K N -2.683 117.734 120.400 0.027 0.000 3.129 45 K HA -0.268 4.052 4.320 -0.000 0.000 0.273 45 K C -0.516 176.008 176.600 -0.126 0.000 1.123 45 K CA 0.656 56.859 56.287 -0.140 0.000 0.800 45 K CB -2.162 30.301 32.500 -0.061 0.000 1.238 45 K HN 0.592 nan 8.250 nan 0.000 0.492 46 Y N -3.159 117.225 120.300 0.141 0.000 4.798 46 Y HA -0.350 4.199 4.550 -0.001 0.000 0.237 46 Y C 0.759 176.640 175.900 -0.033 0.000 1.017 46 Y CA 1.145 59.285 58.100 0.067 0.000 2.010 46 Y CB -1.602 36.895 38.460 0.061 0.000 1.582 46 Y HN 0.259 nan 8.280 nan 0.000 0.621 47 R N -0.143 120.386 120.500 0.048 0.000 2.705 47 R HA 0.679 5.018 4.340 -0.000 0.000 0.246 47 R C 1.328 177.496 176.300 -0.220 0.000 1.142 47 R CA 0.203 56.271 56.100 -0.054 0.000 1.114 47 R CB 0.272 30.563 30.300 -0.015 0.000 1.256 47 R HN 0.207 nan 8.270 nan 0.000 0.536 48 T N -3.702 110.708 114.554 -0.240 0.000 3.129 48 T HA 0.062 4.411 4.350 -0.000 0.000 0.267 48 T C 0.397 175.112 174.700 0.024 0.000 1.018 48 T CA -0.465 61.461 62.100 -0.290 0.000 0.903 48 T CB -0.270 68.399 68.868 -0.332 0.000 1.067 48 T HN 0.586 nan 8.240 nan 0.000 0.549 49 T N 1.567 116.128 114.554 0.012 0.000 2.817 49 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 49 T C -0.225 174.499 174.700 0.040 0.000 0.964 49 T CA -0.787 61.329 62.100 0.026 0.000 1.085 49 T CB 0.953 69.822 68.868 0.003 0.000 0.921 49 T HN 0.293 nan 8.240 nan 0.000 0.502 50 L N 4.475 125.705 121.223 0.011 0.000 2.342 50 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 50 L C -0.885 175.911 176.870 -0.124 0.000 1.008 50 L CA -2.231 52.580 54.840 -0.047 0.000 0.818 50 L CB 2.245 44.264 42.059 -0.067 0.000 1.296 50 L HN 0.546 nan 8.230 nan 0.000 0.427 51 P HA 0.145 nan 4.420 nan 0.000 0.235 51 P C 0.586 177.797 177.300 -0.149 0.000 1.177 51 P CA 0.729 63.617 63.100 -0.353 0.000 0.785 51 P CB 0.782 31.932 31.700 -0.917 0.000 0.885 52 G N 0.082 108.858 108.800 -0.041 0.000 2.508 52 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.220 52 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.220 52 G C -0.773 174.252 174.900 0.208 0.000 1.287 52 G CA -0.274 44.879 45.100 0.088 0.000 0.916 52 G HN 0.286 nan 8.290 nan 0.000 0.574 53 S N -0.031 115.813 115.700 0.241 0.000 2.489 53 S HA 0.567 5.037 4.470 -0.000 0.000 0.291 53 S C 0.254 175.036 174.600 0.303 0.000 1.151 53 S CA -0.411 57.928 58.200 0.232 0.000 1.082 53 S CB 1.608 64.847 63.200 0.066 0.000 1.019 53 S HN 1.189 nan 8.310 nan 0.000 0.492 54 L N 4.557 125.889 121.223 0.182 0.000 2.578 54 L HA 0.049 4.388 4.340 -0.000 0.000 0.279 54 L C 0.006 176.972 176.870 0.161 0.000 1.227 54 L CA 0.209 54.963 54.840 -0.144 0.000 0.900 54 L CB -0.021 41.944 42.059 -0.158 0.000 1.144 54 L HN 0.743 nan 8.230 nan 0.000 0.496 55 W N 7.038 128.345 121.300 0.012 0.000 2.397 55 W HA 0.394 5.054 4.660 0.000 0.000 0.327 55 W C -0.541 176.048 176.519 0.117 0.000 1.421 55 W CA -0.216 57.177 57.345 0.080 0.000 1.288 55 W CB 0.507 29.984 29.460 0.030 0.000 1.312 55 W HN 0.753 nan 8.180 nan 0.000 0.559 56 A N 5.230 127.999 122.820 -0.085 0.000 2.342 56 A HA 0.466 4.786 4.320 -0.000 0.000 0.323 56 A C -1.465 176.020 177.584 -0.164 0.000 1.125 56 A CA -0.576 51.269 52.037 -0.321 0.000 0.785 56 A CB 1.504 20.098 19.000 -0.677 0.000 1.221 56 A HN 0.611 nan 8.150 nan 0.000 0.463 57 D N 1.118 121.525 120.400 0.011 0.000 2.879 57 D HA 0.586 5.226 4.640 -0.000 0.000 0.236 57 D C 0.796 177.246 176.300 0.249 0.000 1.171 57 D CA 0.159 54.202 54.000 0.070 0.000 0.868 57 D CB 1.936 42.644 40.800 -0.152 0.000 1.598 57 D HN 0.490 nan 8.370 nan 0.000 0.497 58 A N 2.975 125.935 122.820 0.234 0.000 1.930 58 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 58 A C 1.227 178.951 177.584 0.234 0.000 1.175 58 A CA 1.838 54.024 52.037 0.249 0.000 0.627 58 A CB -0.182 18.907 19.000 0.149 0.000 0.815 58 A HN 0.712 nan 8.150 nan 0.000 0.443 59 D N -4.158 116.264 120.400 0.037 0.000 2.540 59 D HA 0.086 4.726 4.640 -0.000 0.000 0.229 59 D C 0.317 176.329 176.300 -0.480 0.000 1.250 59 D CA 0.084 54.020 54.000 -0.107 0.000 0.817 59 D CB -0.672 40.077 40.800 -0.086 0.000 1.060 59 D HN 0.121 nan 8.370 nan 0.000 0.508 60 N N 0.142 118.452 118.700 -0.651 0.000 2.741 60 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 60 N C -1.128 174.128 175.510 -0.423 0.000 1.112 60 N CA 0.798 53.452 53.050 -0.659 0.000 0.750 60 N CB -1.069 36.761 38.487 -1.096 0.000 1.119 60 N HN 0.574 nan 8.380 nan 0.000 0.561 61 Q N -0.668 118.776 119.800 -0.593 0.000 2.340 61 Q HA 0.477 4.817 4.340 -0.000 0.000 0.268 61 Q C -0.806 174.826 176.000 -0.615 0.000 1.031 61 Q CA -0.454 55.116 55.803 -0.388 0.000 0.804 61 Q CB 0.894 29.590 28.738 -0.071 0.000 1.286 61 Q HN 0.218 nan 8.270 nan 0.000 0.448 62 F N 2.189 121.835 119.950 -0.508 0.000 2.523 62 F HA 0.328 4.854 4.527 -0.001 0.000 0.322 62 F C -0.240 175.305 175.800 -0.426 0.000 1.361 62 F CA -0.297 57.500 58.000 -0.337 0.000 1.151 62 F CB 0.378 39.185 39.000 -0.322 0.000 1.391 62 F HN 0.549 nan 8.300 nan 0.000 0.566 63 F N 0.455 120.476 119.950 0.118 0.000 2.682 63 F HA 0.446 4.973 4.527 -0.001 0.000 0.308 63 F C 1.452 177.309 175.800 0.096 0.000 1.093 63 F CA -0.577 57.472 58.000 0.083 0.000 1.244 63 F CB -0.215 38.810 39.000 0.042 0.000 1.052 63 F HN 0.190 nan 8.300 nan 0.000 0.573 64 A N 0.343 123.325 122.820 0.270 0.000 2.386 64 A HA 0.343 4.663 4.320 -0.000 0.000 0.248 64 A C 1.577 179.315 177.584 0.256 0.000 1.082 64 A CA 0.429 52.614 52.037 0.246 0.000 0.789 64 A CB 0.182 19.333 19.000 0.252 0.000 1.025 64 A HN 0.340 nan 8.150 nan 0.000 0.490 65 S N 0.892 116.733 115.700 0.235 0.000 2.402 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 65 S C 1.652 176.434 174.600 0.303 0.000 1.021 65 S CA 1.623 59.958 58.200 0.225 0.000 0.974 65 S CB -0.752 62.560 63.200 0.186 0.000 0.800 65 S HN 0.806 nan 8.310 nan 0.000 0.484 66 Y N 3.048 123.494 120.300 0.244 0.000 2.241 66 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 66 Y C 1.599 177.815 175.900 0.527 0.000 1.166 66 Y CA 1.901 60.212 58.100 0.351 0.000 1.203 66 Y CB -0.474 38.128 38.460 0.237 0.000 0.977 66 Y HN 0.254 nan 8.280 nan 0.000 0.529 67 D N -0.485 120.177 120.400 0.436 0.000 2.183 67 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 67 D C 2.303 178.544 176.300 -0.099 0.000 0.969 67 D CA 1.082 55.238 54.000 0.259 0.000 0.842 67 D CB -0.550 40.434 40.800 0.308 0.000 0.957 67 D HN 0.441 nan 8.370 nan 0.000 0.484 68 A N 1.878 124.691 122.820 -0.011 0.000 1.892 68 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 68 A C -0.187 177.272 177.584 -0.209 0.000 1.188 68 A CA 1.564 53.546 52.037 -0.092 0.000 0.631 68 A CB -1.585 17.415 19.000 -0.000 0.000 0.822 68 A HN 0.202 nan 8.150 nan 0.000 0.447 69 P HA -0.069 nan 4.420 nan 0.000 0.218 69 P C 1.576 178.613 177.300 -0.438 0.000 1.149 69 P CA 1.745 64.654 63.100 -0.317 0.000 0.817 69 P CB -0.086 31.391 31.700 -0.373 0.000 0.785 70 A N -0.659 121.796 122.820 -0.609 0.000 1.897 70 A HA -0.102 4.217 4.320 -0.000 0.000 0.215 70 A C 2.317 179.527 177.584 -0.624 0.000 1.181 70 A CA 1.351 52.925 52.037 -0.772 0.000 0.620 70 A CB -1.616 16.381 19.000 -1.671 0.000 0.821 70 A HN -0.004 nan 8.150 nan 0.000 0.443 71 V N 0.785 120.345 119.914 -0.590 0.000 2.252 71 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 71 V C 2.244 178.111 176.094 -0.379 0.000 1.056 71 V CA 2.528 64.536 62.300 -0.487 0.000 1.022 71 V CB -0.756 30.823 31.823 -0.407 0.000 0.641 71 V HN 0.506 nan 8.190 nan 0.000 0.445 72 D N -0.088 120.079 120.400 -0.387 0.000 2.117 72 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 72 D C 2.208 178.312 176.300 -0.326 0.000 0.982 72 D CA 1.549 55.272 54.000 -0.461 0.000 0.828 72 D CB -0.364 40.258 40.800 -0.298 0.000 0.967 72 D HN 0.430 nan 8.370 nan 0.000 0.464 73 A N 0.187 122.832 122.820 -0.291 0.000 1.902 73 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 73 A C 2.064 179.627 177.584 -0.036 0.000 1.181 73 A CA 1.926 53.828 52.037 -0.224 0.000 0.623 73 A CB -0.856 17.971 19.000 -0.289 0.000 0.818 73 A HN 0.290 nan 8.150 nan 0.000 0.443 74 H N -2.500 116.455 119.070 -0.191 0.000 2.326 74 H HA -0.144 4.411 4.556 -0.000 0.000 0.301 74 H C 1.858 177.122 175.328 -0.106 0.000 1.081 74 H CA 2.215 58.172 56.048 -0.152 0.000 1.334 74 H CB -0.366 29.234 29.762 -0.270 0.000 1.385 74 H HN 0.574 nan 8.280 nan 0.000 0.504 75 Y N -0.510 119.641 120.300 -0.247 0.000 2.184 75 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 75 Y C 1.642 177.448 175.900 -0.157 0.000 1.129 75 Y CA 1.502 59.434 58.100 -0.281 0.000 1.144 75 Y CB -0.386 37.828 38.460 -0.411 0.000 0.995 75 Y HN 0.206 nan 8.280 nan 0.000 0.513 76 Y N -0.149 120.223 120.300 0.119 0.000 2.293 76 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 76 Y C 2.608 178.529 175.900 0.035 0.000 1.137 76 Y CA 0.454 58.596 58.100 0.069 0.000 1.202 76 Y CB -1.450 37.069 38.460 0.098 0.000 0.990 76 Y HN 0.250 nan 8.280 nan 0.000 0.537 77 A N 0.376 123.291 122.820 0.159 0.000 1.917 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 77 A C 2.674 180.310 177.584 0.087 0.000 1.182 77 A CA 1.999 54.117 52.037 0.136 0.000 0.633 77 A CB -1.433 17.628 19.000 0.102 0.000 0.819 77 A HN 0.462 nan 8.150 nan 0.000 0.448 78 G N -0.754 108.005 108.800 -0.068 0.000 2.402 78 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 78 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 78 G C 1.496 176.397 174.900 0.002 0.000 1.162 78 G CA 1.197 46.229 45.100 -0.113 0.000 0.777 78 G HN 0.341 nan 8.290 nan 0.000 0.539 79 V N 1.120 121.022 119.914 -0.019 0.000 2.343 79 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 79 V C 3.146 179.370 176.094 0.216 0.000 1.051 79 V CA 2.329 64.701 62.300 0.120 0.000 1.036 79 V CB -0.961 30.963 31.823 0.168 0.000 0.654 79 V HN 0.387 nan 8.190 nan 0.000 0.451 80 T N -0.805 113.875 114.554 0.210 0.000 2.777 80 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 80 T C 1.755 176.646 174.700 0.318 0.000 1.040 80 T CA 1.965 64.216 62.100 0.251 0.000 1.141 80 T CB -0.413 68.612 68.868 0.262 0.000 0.868 80 T HN 0.564 nan 8.240 nan 0.000 0.444 81 Y N 2.565 122.961 120.300 0.160 0.000 2.114 81 Y HA -0.230 4.319 4.550 -0.000 0.000 0.282 81 Y C 1.969 177.918 175.900 0.080 0.000 1.165 81 Y CA 1.695 59.863 58.100 0.114 0.000 1.148 81 Y CB -0.449 38.033 38.460 0.037 0.000 0.972 81 Y HN 0.135 nan 8.280 nan 0.000 0.504 82 D N -1.072 119.465 120.400 0.229 0.000 2.144 82 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 82 D C 1.942 178.167 176.300 -0.125 0.000 0.978 82 D CA 1.547 55.617 54.000 0.117 0.000 0.833 82 D CB -0.914 40.023 40.800 0.228 0.000 0.961 82 D HN 0.525 nan 8.370 nan 0.000 0.470 83 Y N 0.627 120.714 120.300 -0.355 0.000 2.081 83 Y HA -0.346 4.203 4.550 -0.000 0.000 0.280 83 Y C 2.100 177.632 175.900 -0.613 0.000 1.163 83 Y CA 1.705 59.289 58.100 -0.860 0.000 1.135 83 Y CB -0.667 37.286 38.460 -0.844 0.000 0.970 83 Y HN -0.050 nan 8.280 nan 0.000 0.498 84 Y N 0.666 120.726 120.300 -0.400 0.000 2.224 84 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 84 Y C 2.682 178.277 175.900 -0.509 0.000 1.146 84 Y CA 2.012 59.839 58.100 -0.455 0.000 1.182 84 Y CB -0.438 37.867 38.460 -0.257 0.000 0.983 84 Y HN 0.153 nan 8.280 nan 0.000 0.524 85 K N 0.088 120.276 120.400 -0.352 0.000 2.007 85 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 85 K C 1.534 177.963 176.600 -0.284 0.000 1.047 85 K CA 1.595 57.685 56.287 -0.327 0.000 0.937 85 K CB -0.069 32.217 32.500 -0.356 0.000 0.718 85 K HN 0.222 nan 8.250 nan 0.000 0.438 86 N N 0.269 118.788 118.700 -0.302 0.000 2.300 86 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 86 N C 1.722 177.016 175.510 -0.359 0.000 1.016 86 N CA 0.890 53.798 53.050 -0.237 0.000 0.876 86 N CB 0.178 38.603 38.487 -0.103 0.000 0.979 86 N HN 0.044 nan 8.380 nan 0.000 0.432 87 V N 0.109 119.626 119.914 -0.662 0.000 2.685 87 V HA -0.005 4.115 4.120 -0.000 0.000 0.244 87 V C 1.084 176.637 176.094 -0.902 0.000 1.054 87 V CA 1.038 62.820 62.300 -0.864 0.000 1.076 87 V CB -0.184 30.816 31.823 -1.373 0.000 0.725 87 V HN 0.320 nan 8.190 nan 0.000 0.467 88 H N -0.915 117.805 119.070 -0.584 0.000 2.893 88 H HA 0.280 4.836 4.556 -0.000 0.000 0.270 88 H C 0.831 175.933 175.328 -0.377 0.000 1.095 88 H CA -0.045 55.643 56.048 -0.600 0.000 1.186 88 H CB 0.072 29.151 29.762 -1.138 0.000 1.562 88 H HN 0.393 nan 8.280 nan 0.000 0.536 89 N N 1.572 120.142 118.700 -0.218 0.000 2.727 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 89 N C -0.180 175.264 175.510 -0.109 0.000 1.048 89 N CA 0.330 53.296 53.050 -0.139 0.000 0.714 89 N CB -0.764 37.673 38.487 -0.082 0.000 0.959 89 N HN 0.409 nan 8.380 nan 0.000 0.544 90 R N 0.606 121.021 120.500 -0.141 0.000 2.387 90 R HA 0.447 4.787 4.340 -0.000 0.000 0.314 90 R C -0.535 175.631 176.300 -0.224 0.000 0.958 90 R CA -0.686 55.344 56.100 -0.116 0.000 0.846 90 R CB 0.649 30.919 30.300 -0.049 0.000 1.147 90 R HN 0.206 nan 8.270 nan 0.000 0.447 91 L N 4.319 125.419 121.223 -0.205 0.000 2.272 91 L HA 0.267 4.606 4.340 -0.000 0.000 0.284 91 L C 0.369 177.099 176.870 -0.232 0.000 1.045 91 L CA -0.169 54.526 54.840 -0.241 0.000 0.842 91 L CB 1.062 43.060 42.059 -0.100 0.000 1.224 91 L HN 0.970 nan 8.230 nan 0.000 0.430 92 S N 1.811 117.328 115.700 -0.305 0.000 3.654 92 S HA -0.291 4.178 4.470 -0.000 0.000 0.640 92 S C 0.855 175.264 174.600 -0.318 0.000 2.223 92 S CA 1.144 59.236 58.200 -0.180 0.000 2.391 92 S CB -0.369 62.738 63.200 -0.155 0.000 0.328 92 S HN 0.718 nan 8.310 nan 0.000 1.790 93 Y N 0.846 120.990 120.300 -0.261 0.000 2.373 93 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 93 Y C 1.858 177.489 175.900 -0.448 0.000 1.129 93 Y CA 1.247 59.114 58.100 -0.389 0.000 1.226 93 Y CB -0.629 37.596 38.460 -0.392 0.000 1.000 93 Y HN 0.618 nan 8.280 nan 0.000 0.549 94 D N -0.341 119.560 120.400 -0.831 0.000 2.340 94 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 94 D C 1.883 177.949 176.300 -0.389 0.000 1.039 94 D CA 0.547 54.045 54.000 -0.836 0.000 0.866 94 D CB -0.249 39.845 40.800 -1.176 0.000 0.913 94 D HN 0.546 nan 8.370 nan 0.000 0.523 95 G N 1.015 109.629 108.800 -0.309 0.000 2.189 95 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 95 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 95 G C 0.667 175.471 174.900 -0.160 0.000 0.975 95 G CA 0.456 45.445 45.100 -0.186 0.000 0.644 95 G HN 0.539 nan 8.290 nan 0.000 0.537 96 N N 0.503 119.079 118.700 -0.206 0.000 2.416 96 N HA 0.213 4.953 4.740 -0.000 0.000 0.267 96 N C 0.582 176.016 175.510 -0.127 0.000 1.294 96 N CA 0.301 53.269 53.050 -0.138 0.000 0.891 96 N CB -0.641 37.777 38.487 -0.114 0.000 1.238 96 N HN 0.447 nan 8.380 nan 0.000 0.508 97 N N -0.584 118.042 118.700 -0.123 0.000 2.747 97 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 97 N C -0.587 174.870 175.510 -0.088 0.000 1.107 97 N CA 0.320 53.350 53.050 -0.033 0.000 0.707 97 N CB -0.776 37.727 38.487 0.027 0.000 1.054 97 N HN 0.401 nan 8.380 nan 0.000 0.555 98 A N 0.447 123.111 122.820 -0.261 0.000 2.587 98 A HA 0.426 4.746 4.320 -0.000 0.000 0.233 98 A C 1.049 178.595 177.584 -0.062 0.000 1.049 98 A CA 0.591 52.474 52.037 -0.256 0.000 0.754 98 A CB 0.236 18.861 19.000 -0.625 0.000 0.977 98 A HN 0.548 nan 8.150 nan 0.000 0.509 99 A N 2.313 125.197 122.820 0.105 0.000 2.540 99 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 99 A C 0.156 177.982 177.584 0.403 0.000 1.061 99 A CA 0.210 52.421 52.037 0.289 0.000 0.758 99 A CB -0.340 18.845 19.000 0.309 0.000 0.991 99 A HN 0.728 nan 8.150 nan 0.000 0.502 100 I N 3.280 124.112 120.570 0.436 0.000 2.312 100 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 100 I C 0.437 176.847 176.117 0.489 0.000 1.008 100 I CA -0.014 61.584 61.300 0.496 0.000 1.226 100 I CB 0.964 39.204 38.000 0.400 0.000 1.371 100 I HN 0.669 nan 8.210 nan 0.000 0.468 101 R N 4.502 125.271 120.500 0.449 0.000 2.562 101 R HA 0.715 5.054 4.340 -0.000 0.000 0.298 101 R C -1.015 175.485 176.300 0.332 0.000 0.961 101 R CA -0.717 55.646 56.100 0.438 0.000 0.881 101 R CB 2.168 32.657 30.300 0.314 0.000 1.159 101 R HN 0.502 nan 8.270 nan 0.000 0.450 102 S N 0.664 116.604 115.700 0.400 0.000 2.547 102 S HA 0.436 4.906 4.470 -0.000 0.000 0.281 102 S C -0.928 173.883 174.600 0.352 0.000 1.118 102 S CA -0.842 57.555 58.200 0.329 0.000 0.947 102 S CB 2.179 65.635 63.200 0.426 0.000 1.053 102 S HN 0.490 nan 8.310 nan 0.000 0.482 103 S N 1.782 117.606 115.700 0.206 0.000 2.482 103 S HA 0.745 5.214 4.470 -0.000 0.000 0.303 103 S C 0.090 174.846 174.600 0.261 0.000 1.091 103 S CA -0.797 57.545 58.200 0.236 0.000 1.057 103 S CB 1.379 64.647 63.200 0.113 0.000 1.031 103 S HN 0.716 nan 8.310 nan 0.000 0.485 104 V N -0.158 119.908 119.914 0.253 0.000 3.177 104 V HA 0.656 4.776 4.120 -0.000 0.000 0.319 104 V C 0.103 176.295 176.094 0.162 0.000 1.125 104 V CA -0.818 61.565 62.300 0.138 0.000 1.029 104 V CB 0.568 32.312 31.823 -0.132 0.000 1.119 104 V HN 0.987 nan 8.190 nan 0.000 0.452 105 H N -1.678 117.511 119.070 0.198 0.000 2.839 105 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 105 H C -0.455 175.017 175.328 0.239 0.000 1.224 105 H CA 1.171 57.321 56.048 0.168 0.000 1.144 105 H CB -1.834 27.871 29.762 -0.095 0.000 1.372 105 H HN 0.924 nan 8.280 nan 0.000 0.408 106 Y N 1.381 121.807 120.300 0.210 0.000 2.436 106 Y HA 0.306 4.856 4.550 0.000 0.000 0.336 106 Y C 1.188 177.171 175.900 0.137 0.000 1.049 106 Y CA 1.258 59.426 58.100 0.113 0.000 1.294 106 Y CB 0.552 39.017 38.460 0.008 0.000 1.179 106 Y HN 0.511 nan 8.280 nan 0.000 0.520 107 S N 3.663 119.151 115.700 -0.352 0.000 3.307 107 S HA -0.278 4.192 4.470 -0.000 0.000 0.634 107 S C -0.859 173.802 174.600 0.103 0.000 2.711 107 S CA 0.988 59.025 58.200 -0.272 0.000 2.940 107 S CB -0.683 62.177 63.200 -0.567 0.000 0.331 107 S HN 0.882 nan 8.310 nan 0.000 1.766 108 Q N 0.133 119.979 119.800 0.078 0.000 2.340 108 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 108 Q C 0.627 176.706 176.000 0.133 0.000 1.031 108 Q CA -0.107 55.744 55.803 0.081 0.000 0.804 108 Q CB 1.582 30.307 28.738 -0.022 0.000 1.286 108 Q HN 1.747 nan 8.270 nan 0.000 0.448 109 G N 1.824 110.712 108.800 0.147 0.000 2.321 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.287 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.287 109 G C -0.633 174.400 174.900 0.222 0.000 1.018 109 G CA 0.415 45.610 45.100 0.157 0.000 0.855 109 G HN 0.604 nan 8.290 nan 0.000 0.507 110 Y N 1.064 121.446 120.300 0.137 0.000 2.452 110 Y HA 0.430 4.980 4.550 -0.000 0.000 0.348 110 Y C 0.641 176.602 175.900 0.101 0.000 0.985 110 Y CA -1.332 56.858 58.100 0.150 0.000 1.214 110 Y CB 0.573 39.184 38.460 0.253 0.000 1.136 110 Y HN 0.128 nan 8.280 nan 0.000 0.523 111 N N 5.549 124.063 118.700 -0.310 0.000 2.843 111 N HA 0.052 4.792 4.740 -0.000 0.000 0.284 111 N C -0.901 174.151 175.510 -0.763 0.000 1.274 111 N CA 0.131 52.933 53.050 -0.414 0.000 1.045 111 N CB -0.507 37.914 38.487 -0.109 0.000 1.370 111 N HN 0.624 nan 8.380 nan 0.000 0.525 112 N N -0.292 117.996 118.700 -0.686 0.000 3.046 112 N HA 0.627 5.366 4.740 -0.000 0.000 0.243 112 N C -2.009 173.478 175.510 -0.039 0.000 1.452 112 N CA -0.536 52.228 53.050 -0.477 0.000 0.882 112 N CB 1.441 39.606 38.487 -0.536 0.000 1.425 112 N HN 0.049 nan 8.380 nan 0.000 0.517 113 A N 0.657 123.512 122.820 0.058 0.000 2.520 113 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 113 A C -1.764 175.890 177.584 0.118 0.000 1.051 113 A CA -0.550 51.496 52.037 0.016 0.000 0.690 113 A CB 0.475 19.484 19.000 0.016 0.000 1.281 113 A HN 0.741 nan 8.150 nan 0.000 0.402 114 F N -0.807 119.054 119.950 -0.148 0.000 2.678 114 F HA 0.703 5.230 4.527 -0.001 0.000 0.308 114 F C -1.147 174.625 175.800 -0.046 0.000 1.118 114 F CA -1.360 56.610 58.000 -0.050 0.000 0.959 114 F CB 1.049 40.015 39.000 -0.057 0.000 1.305 114 F HN 0.772 nan 8.300 nan 0.000 0.443 115 W N 5.453 126.757 121.300 0.006 0.000 2.338 115 W HA 0.269 4.929 4.660 0.000 0.000 0.307 115 W C -0.351 176.195 176.519 0.044 0.000 1.167 115 W CA -0.478 56.824 57.345 -0.071 0.000 1.208 115 W CB 1.560 30.997 29.460 -0.037 0.000 1.228 115 W HN 0.862 nan 8.180 nan 0.000 0.499 116 N N 4.170 122.550 118.700 -0.535 0.000 2.276 116 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 116 N C 1.106 176.322 175.510 -0.490 0.000 1.127 116 N CA 0.524 53.404 53.050 -0.283 0.000 0.834 116 N CB 0.205 38.622 38.487 -0.117 0.000 1.014 116 N HN 0.778 nan 8.380 nan 0.000 0.491 117 G N -0.942 107.320 108.800 -0.897 0.000 2.268 117 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.240 117 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.240 117 G C 0.827 175.407 174.900 -0.534 0.000 1.010 117 G CA 0.443 45.278 45.100 -0.441 0.000 0.618 117 G HN 0.463 nan 8.290 nan 0.000 0.516 118 S N -0.082 115.035 115.700 -0.971 0.000 2.631 118 S HA 0.424 4.894 4.470 -0.000 0.000 0.246 118 S C 0.268 174.300 174.600 -0.947 0.000 1.068 118 S CA 0.874 58.675 58.200 -0.666 0.000 0.995 118 S CB 1.000 63.993 63.200 -0.346 0.000 0.944 118 S HN 1.134 nan 8.310 nan 0.000 0.529 119 E N -0.004 119.388 120.200 -1.347 0.000 2.437 119 E HA 0.482 4.831 4.350 -0.000 0.000 0.280 119 E C -1.432 174.827 176.600 -0.567 0.000 1.044 119 E CA -1.029 54.943 56.400 -0.714 0.000 0.826 119 E CB 0.608 30.092 29.700 -0.359 0.000 1.358 119 E HN -0.160 nan 8.360 nan 0.000 0.459 120 M N 1.412 120.935 119.600 -0.127 0.000 2.249 120 M HA 0.447 4.927 4.480 -0.000 0.000 0.351 120 M C -0.771 175.242 176.300 -0.478 0.000 1.180 120 M CA -0.855 54.327 55.300 -0.198 0.000 1.127 120 M CB 1.228 33.836 32.600 0.013 0.000 1.546 120 M HN 0.516 nan 8.290 nan 0.000 0.461 121 V N 4.106 123.491 119.914 -0.882 0.000 2.623 121 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 121 V C -1.445 174.106 176.094 -0.905 0.000 1.054 121 V CA -0.798 60.937 62.300 -0.940 0.000 0.882 121 V CB 1.800 32.650 31.823 -1.622 0.000 1.002 121 V HN 0.718 nan 8.190 nan 0.000 0.424 122 Y N 1.846 122.041 120.300 -0.175 0.000 2.376 122 Y HA 0.756 5.306 4.550 -0.001 0.000 0.340 122 Y C 0.848 176.842 175.900 0.158 0.000 0.965 122 Y CA -0.590 57.509 58.100 -0.003 0.000 1.078 122 Y CB 2.149 40.614 38.460 0.009 0.000 1.193 122 Y HN 0.756 nan 8.280 nan 0.000 0.452 123 G N 0.728 109.794 108.800 0.442 0.000 2.562 123 G HA2 0.138 4.098 3.960 -0.000 0.000 0.275 123 G HA3 0.138 4.098 3.960 -0.000 0.000 0.275 123 G C 0.011 175.111 174.900 0.333 0.000 1.196 123 G CA -0.533 44.883 45.100 0.527 0.000 0.908 123 G HN 0.702 nan 8.290 nan 0.000 0.524 124 D N -0.129 120.473 120.400 0.337 0.000 2.340 124 D HA 0.194 4.833 4.640 -0.000 0.000 0.220 124 D C 1.694 178.134 176.300 0.233 0.000 1.039 124 D CA 1.162 55.329 54.000 0.277 0.000 0.866 124 D CB 0.112 41.135 40.800 0.371 0.000 0.913 124 D HN 0.858 nan 8.370 nan 0.000 0.523 125 G N 2.323 111.250 108.800 0.212 0.000 2.915 125 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.337 125 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.337 125 G C 0.196 175.209 174.900 0.188 0.000 1.477 125 G CA 0.136 45.360 45.100 0.207 0.000 0.916 125 G HN 0.239 nan 8.290 nan 0.000 0.550 126 D N -0.808 119.696 120.400 0.172 0.000 2.340 126 D HA 0.405 5.044 4.640 -0.000 0.000 0.217 126 D C 1.801 178.156 176.300 0.092 0.000 1.081 126 D CA 0.982 55.053 54.000 0.119 0.000 0.842 126 D CB -0.119 40.739 40.800 0.098 0.000 0.934 126 D HN 2.160 nan 8.370 nan 0.000 0.511 127 G N -0.194 108.668 108.800 0.104 0.000 2.179 127 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.260 127 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.260 127 G C 0.755 175.671 174.900 0.027 0.000 0.977 127 G CA 0.625 45.767 45.100 0.071 0.000 0.641 127 G HN 0.473 nan 8.290 nan 0.000 0.533 128 Q N -1.720 118.087 119.800 0.012 0.000 2.474 128 Q HA 0.098 4.438 4.340 -0.000 0.000 0.191 128 Q C 2.527 178.451 176.000 -0.127 0.000 0.700 128 Q CA 0.798 56.575 55.803 -0.042 0.000 0.849 128 Q CB -0.062 28.665 28.738 -0.018 0.000 1.232 128 Q HN 0.375 nan 8.270 nan 0.000 0.563 129 T N 0.536 115.030 114.554 -0.100 0.000 2.737 129 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 129 T C 0.064 174.518 174.700 -0.410 0.000 1.038 129 T CA 1.256 63.208 62.100 -0.246 0.000 1.144 129 T CB -0.043 68.835 68.868 0.016 0.000 0.866 129 T HN 0.023 nan 8.240 nan 0.000 0.434 130 F N -0.085 119.836 119.950 -0.049 0.000 2.588 130 F HA 0.541 5.068 4.527 -0.000 0.000 0.310 130 F C 0.002 175.820 175.800 0.031 0.000 1.082 130 F CA -1.767 56.241 58.000 0.013 0.000 0.929 130 F CB 1.504 40.543 39.000 0.064 0.000 1.254 130 F HN -0.002 nan 8.300 nan 0.000 0.455 131 I N -0.183 120.528 120.570 0.235 0.000 3.223 131 I HA 0.637 4.806 4.170 -0.000 0.000 0.317 131 I C -2.572 173.679 176.117 0.224 0.000 1.050 131 I CA -2.782 58.629 61.300 0.186 0.000 1.069 131 I CB 0.653 38.723 38.000 0.116 0.000 1.406 131 I HN 0.237 nan 8.210 nan 0.000 0.596 132 P HA 0.039 nan 4.420 nan 0.000 0.261 132 P C 0.230 177.605 177.300 0.124 0.000 1.183 132 P CA 0.289 63.468 63.100 0.131 0.000 0.761 132 P CB 0.417 32.156 31.700 0.065 0.000 0.785 133 L N 3.005 124.316 121.223 0.147 0.000 2.275 133 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 133 L C 2.181 179.135 176.870 0.140 0.000 1.119 133 L CA 1.763 56.711 54.840 0.180 0.000 0.790 133 L CB -0.841 41.318 42.059 0.167 0.000 0.919 133 L HN 0.376 nan 8.230 nan 0.000 0.443 134 S N -1.132 114.521 115.700 -0.079 0.000 2.555 134 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 134 S C 2.012 176.615 174.600 0.005 0.000 0.978 134 S CA 0.551 58.560 58.200 -0.318 0.000 0.934 134 S CB -0.748 61.983 63.200 -0.780 0.000 0.766 134 S HN 0.396 nan 8.310 nan 0.000 0.533 135 G N 1.156 109.993 108.800 0.062 0.000 2.625 135 G HA2 0.304 4.264 3.960 -0.000 0.000 0.214 135 G HA3 0.304 4.264 3.960 -0.000 0.000 0.214 135 G C 0.527 175.522 174.900 0.160 0.000 1.132 135 G CA 0.228 45.419 45.100 0.153 0.000 0.782 135 G HN 0.705 nan 8.290 nan 0.000 0.538 136 G N -0.142 108.708 108.800 0.084 0.000 2.415 136 G HA2 0.434 4.394 3.960 -0.000 0.000 0.317 136 G HA3 0.434 4.394 3.960 -0.000 0.000 0.317 136 G C 0.682 175.476 174.900 -0.177 0.000 1.152 136 G CA -0.689 44.394 45.100 -0.029 0.000 0.956 136 G HN 0.139 nan 8.290 nan 0.000 0.458 137 I N 2.027 122.296 120.570 -0.502 0.000 2.361 137 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 137 I C 2.306 178.290 176.117 -0.221 0.000 1.133 137 I CA 1.806 62.728 61.300 -0.628 0.000 1.413 137 I CB 0.213 37.704 38.000 -0.848 0.000 1.073 137 I HN 0.594 nan 8.210 nan 0.000 0.424 138 D N 0.244 120.550 120.400 -0.157 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 138 D C 2.019 178.348 176.300 0.047 0.000 0.980 138 D CA 1.289 55.253 54.000 -0.060 0.000 0.842 138 D CB -0.902 39.851 40.800 -0.079 0.000 0.948 138 D HN 0.305 nan 8.370 nan 0.000 0.472 139 V N 0.578 120.525 119.914 0.055 0.000 2.307 139 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 139 V C 2.837 179.069 176.094 0.230 0.000 1.045 139 V CA 1.250 63.628 62.300 0.130 0.000 1.024 139 V CB -0.428 31.483 31.823 0.146 0.000 0.651 139 V HN 0.132 nan 8.190 nan 0.000 0.449 140 V N 0.509 120.560 119.914 0.227 0.000 2.255 140 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 140 V C 2.729 178.966 176.094 0.238 0.000 1.051 140 V CA 2.275 64.760 62.300 0.309 0.000 1.018 140 V CB -1.182 30.809 31.823 0.280 0.000 0.641 140 V HN 0.561 nan 8.190 nan 0.000 0.445 141 A N -0.876 122.038 122.820 0.157 0.000 1.969 141 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 141 A C 2.065 179.742 177.584 0.156 0.000 1.169 141 A CA 2.106 54.227 52.037 0.141 0.000 0.635 141 A CB -0.883 18.145 19.000 0.046 0.000 0.810 141 A HN 0.803 nan 8.150 nan 0.000 0.445 142 H N -0.397 118.712 119.070 0.065 0.000 2.290 142 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 142 H C 1.973 177.309 175.328 0.013 0.000 1.087 142 H CA 2.019 58.090 56.048 0.038 0.000 1.291 142 H CB 0.136 29.939 29.762 0.069 0.000 1.369 142 H HN 0.387 nan 8.280 nan 0.000 0.492 143 E N 0.411 120.815 120.200 0.339 0.000 2.112 143 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 143 E C 2.589 179.253 176.600 0.107 0.000 0.979 143 E CA 0.620 57.226 56.400 0.344 0.000 0.814 143 E CB -0.143 29.746 29.700 0.314 0.000 0.762 143 E HN 0.544 nan 8.360 nan 0.000 0.460 144 L N 0.923 122.178 121.223 0.054 0.000 2.131 144 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 144 L C 2.418 179.138 176.870 -0.251 0.000 1.092 144 L CA 1.240 56.005 54.840 -0.124 0.000 0.759 144 L CB -0.575 41.504 42.059 0.034 0.000 0.903 144 L HN 0.108 nan 8.230 nan 0.000 0.435 145 T N -2.173 112.304 114.554 -0.128 0.000 2.788 145 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 145 T C 1.778 176.315 174.700 -0.272 0.000 1.044 145 T CA 1.017 63.021 62.100 -0.160 0.000 1.139 145 T CB -0.320 68.531 68.868 -0.027 0.000 0.867 145 T HN 0.350 nan 8.240 nan 0.000 0.454 146 H N 1.119 120.053 119.070 -0.227 0.000 2.387 146 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 146 H C 2.596 177.629 175.328 -0.490 0.000 1.099 146 H CA 1.396 57.291 56.048 -0.256 0.000 1.315 146 H CB -0.617 29.051 29.762 -0.157 0.000 1.380 146 H HN 0.421 nan 8.280 nan 0.000 0.513 147 A N 0.637 122.942 122.820 -0.860 0.000 1.902 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 147 A C 2.876 180.252 177.584 -0.347 0.000 1.181 147 A CA 1.597 52.936 52.037 -1.163 0.000 0.623 147 A CB -0.879 16.814 19.000 -2.177 0.000 0.818 147 A HN 0.215 nan 8.150 nan 0.000 0.443 148 V N -0.180 119.548 119.914 -0.310 0.000 2.282 148 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 148 V C 2.745 178.796 176.094 -0.072 0.000 1.057 148 V CA 2.629 64.817 62.300 -0.186 0.000 1.032 148 V CB -1.413 30.189 31.823 -0.368 0.000 0.645 148 V HN 0.613 nan 8.190 nan 0.000 0.447 149 T N -0.526 113.983 114.554 -0.075 0.000 2.708 149 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 149 T C 1.658 176.366 174.700 0.012 0.000 1.037 149 T CA 1.683 63.777 62.100 -0.009 0.000 1.146 149 T CB -0.447 68.447 68.868 0.044 0.000 0.865 149 T HN 0.484 nan 8.240 nan 0.000 0.435 150 D N 0.225 120.625 120.400 0.001 0.000 2.158 150 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 150 D C 1.449 177.685 176.300 -0.107 0.000 0.995 150 D CA 1.194 55.175 54.000 -0.032 0.000 0.846 150 D CB -0.291 40.499 40.800 -0.016 0.000 0.941 150 D HN 0.490 nan 8.370 nan 0.000 0.456 151 Y N -0.105 120.196 120.300 0.001 0.000 2.511 151 Y HA 0.024 4.573 4.550 -0.000 0.000 0.279 151 Y C 2.075 177.960 175.900 -0.025 0.000 1.157 151 Y CA 0.802 58.911 58.100 0.015 0.000 1.300 151 Y CB 0.287 38.772 38.460 0.042 0.000 1.052 151 Y HN 0.049 nan 8.280 nan 0.000 0.529 152 T N -4.551 110.042 114.554 0.066 0.000 2.709 152 T HA 0.333 4.683 4.350 -0.000 0.000 0.174 152 T C 2.135 176.821 174.700 -0.024 0.000 0.774 152 T CA 0.364 62.459 62.100 -0.007 0.000 1.309 152 T CB -0.740 68.082 68.868 -0.077 0.000 2.586 152 T HN -0.094 nan 8.240 nan 0.000 0.401 153 A N 1.104 123.906 122.820 -0.030 0.000 1.940 153 A HA 0.355 4.674 4.320 -0.000 0.000 0.219 153 A C 2.189 179.777 177.584 0.006 0.000 1.176 153 A CA 1.879 53.909 52.037 -0.011 0.000 0.631 153 A CB -1.819 17.187 19.000 0.010 0.000 0.814 153 A HN 2.088 nan 8.150 nan 0.000 0.446 154 G N -1.209 107.599 108.800 0.012 0.000 2.273 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 154 G C 0.010 174.938 174.900 0.048 0.000 1.047 154 G CA 0.283 45.393 45.100 0.016 0.000 0.869 154 G HN 0.555 nan 8.290 nan 0.000 0.502 155 L N -0.209 121.060 121.223 0.077 0.000 2.628 155 L HA 0.137 4.477 4.340 -0.000 0.000 0.274 155 L C 1.470 178.420 176.870 0.133 0.000 1.209 155 L CA -0.083 54.821 54.840 0.106 0.000 0.930 155 L CB 0.319 42.461 42.059 0.137 0.000 1.183 155 L HN 0.212 nan 8.230 nan 0.000 0.492 156 I N 3.771 124.407 120.570 0.110 0.000 2.618 156 I HA -0.153 4.017 4.170 -0.000 0.000 0.284 156 I C 0.189 176.407 176.117 0.168 0.000 1.146 156 I CA 0.264 61.636 61.300 0.121 0.000 1.425 156 I CB 0.118 38.164 38.000 0.076 0.000 1.383 156 I HN 0.419 nan 8.210 nan 0.000 0.562 157 Y N 6.715 127.036 120.300 0.036 0.000 2.724 157 Y HA 0.265 4.815 4.550 -0.000 0.000 0.354 157 Y C 0.157 176.078 175.900 0.035 0.000 1.270 157 Y CA 0.078 58.199 58.100 0.034 0.000 1.902 157 Y CB -0.362 38.106 38.460 0.013 0.000 1.981 157 Y HN 0.572 nan 8.280 nan 0.000 0.428 158 Q N 1.898 121.657 119.800 -0.068 0.000 2.479 158 Q HA 0.306 4.645 4.340 -0.000 0.000 0.276 158 Q C -0.196 175.770 176.000 -0.056 0.000 0.989 158 Q CA -0.593 55.168 55.803 -0.069 0.000 0.864 158 Q CB 0.849 29.588 28.738 0.001 0.000 1.444 158 Q HN 0.440 nan 8.270 nan 0.000 0.388 159 N N 1.111 119.777 118.700 -0.057 0.000 1.129 159 N HA -0.325 4.414 4.740 -0.000 0.000 0.117 159 N C 0.420 175.896 175.510 -0.057 0.000 0.722 159 N CA 1.715 54.729 53.050 -0.059 0.000 0.850 159 N CB -0.757 37.693 38.487 -0.062 0.000 1.124 159 N HN 0.842 nan 8.380 nan 0.000 0.607 160 E N 0.423 120.567 120.200 -0.093 0.000 2.072 160 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 160 E C 2.004 178.682 176.600 0.130 0.000 0.985 160 E CA 1.633 57.956 56.400 -0.128 0.000 0.801 160 E CB -0.151 29.361 29.700 -0.313 0.000 0.750 160 E HN 0.624 nan 8.360 nan 0.000 0.452 161 S N 0.118 115.874 115.700 0.092 0.000 2.402 161 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 161 S C 2.174 176.855 174.600 0.136 0.000 1.021 161 S CA 1.038 59.318 58.200 0.134 0.000 0.974 161 S CB -0.537 62.718 63.200 0.092 0.000 0.800 161 S HN 0.286 nan 8.310 nan 0.000 0.484 162 G N 1.437 110.271 108.800 0.057 0.000 2.402 162 G HA2 0.100 4.060 3.960 -0.000 0.000 0.216 162 G HA3 0.100 4.060 3.960 -0.000 0.000 0.216 162 G C 1.667 176.556 174.900 -0.019 0.000 1.162 162 G CA 0.739 45.804 45.100 -0.058 0.000 0.777 162 G HN 0.782 nan 8.290 nan 0.000 0.539 163 A N 0.736 123.615 122.820 0.098 0.000 1.930 163 A HA 0.104 4.423 4.320 -0.000 0.000 0.217 163 A C 2.376 180.114 177.584 0.257 0.000 1.175 163 A CA 1.117 53.277 52.037 0.206 0.000 0.627 163 A CB -0.300 18.946 19.000 0.409 0.000 0.815 163 A HN 0.385 nan 8.150 nan 0.000 0.443 164 I N 0.025 120.787 120.570 0.321 0.000 2.163 164 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 164 I C 2.525 178.769 176.117 0.211 0.000 1.085 164 I CA 1.541 62.988 61.300 0.244 0.000 1.347 164 I CB -0.578 37.573 38.000 0.252 0.000 1.044 164 I HN 0.387 nan 8.210 nan 0.000 0.408 165 N N 1.118 119.951 118.700 0.221 0.000 2.036 165 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 165 N C 1.778 177.445 175.510 0.262 0.000 1.037 165 N CA 1.710 54.919 53.050 0.265 0.000 0.855 165 N CB -0.138 38.577 38.487 0.379 0.000 1.033 165 N HN 0.263 nan 8.380 nan 0.000 0.423 166 E N 0.668 121.032 120.200 0.274 0.000 2.058 166 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 166 E C 1.901 178.588 176.600 0.145 0.000 0.997 166 E CA 1.145 57.684 56.400 0.231 0.000 0.801 166 E CB -0.540 29.238 29.700 0.130 0.000 0.746 166 E HN 0.484 nan 8.360 nan 0.000 0.450 167 A N 1.593 124.497 122.820 0.140 0.000 1.877 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 167 A C 2.244 179.881 177.584 0.088 0.000 1.186 167 A CA 1.191 53.294 52.037 0.110 0.000 0.620 167 A CB -0.518 18.540 19.000 0.097 0.000 0.822 167 A HN 0.147 nan 8.150 nan 0.000 0.443 168 I N 0.103 120.757 120.570 0.139 0.000 2.208 168 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 168 I C 2.607 178.810 176.117 0.144 0.000 1.097 168 I CA 1.853 63.280 61.300 0.212 0.000 1.363 168 I CB -1.423 36.746 38.000 0.281 0.000 1.051 168 I HN 0.242 nan 8.210 nan 0.000 0.413 169 S N 0.447 116.086 115.700 -0.100 0.000 2.382 169 S HA -0.163 4.306 4.470 -0.000 0.000 0.228 169 S C 1.558 176.054 174.600 -0.174 0.000 1.027 169 S CA 1.210 59.176 58.200 -0.390 0.000 0.991 169 S CB -0.171 62.272 63.200 -1.261 0.000 0.823 169 S HN 0.424 nan 8.310 nan 0.000 0.469 170 D N 1.193 121.601 120.400 0.013 0.000 2.144 170 D HA 0.005 4.644 4.640 -0.000 0.000 0.200 170 D C 1.782 178.107 176.300 0.043 0.000 0.978 170 D CA 0.754 54.849 54.000 0.157 0.000 0.833 170 D CB -0.233 40.675 40.800 0.180 0.000 0.961 170 D HN 0.367 nan 8.370 nan 0.000 0.470 171 I N -0.288 120.257 120.570 -0.041 0.000 2.233 171 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 171 I C 1.905 177.839 176.117 -0.305 0.000 1.093 171 I CA 0.765 61.941 61.300 -0.207 0.000 1.380 171 I CB -0.107 37.644 38.000 -0.415 0.000 1.067 171 I HN -0.120 nan 8.210 nan 0.000 0.413 172 F N 0.677 120.605 119.950 -0.036 0.000 2.367 172 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 172 F C 2.450 178.147 175.800 -0.171 0.000 1.094 172 F CA 1.107 59.062 58.000 -0.076 0.000 1.409 172 F CB -1.053 37.981 39.000 0.058 0.000 1.064 172 F HN -0.008 nan 8.300 nan 0.000 0.528 173 G N -0.871 107.956 108.800 0.046 0.000 2.408 173 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 173 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 173 G C 1.748 176.590 174.900 -0.098 0.000 1.150 173 G CA 1.436 46.535 45.100 -0.001 0.000 0.776 173 G HN 0.271 nan 8.290 nan 0.000 0.542 174 T N 1.445 115.928 114.554 -0.117 0.000 2.746 174 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 174 T C 2.416 177.020 174.700 -0.160 0.000 1.039 174 T CA 0.815 62.799 62.100 -0.194 0.000 1.142 174 T CB -0.203 68.515 68.868 -0.251 0.000 0.866 174 T HN 0.147 nan 8.240 nan 0.000 0.444 175 L N 0.773 121.871 121.223 -0.208 0.000 2.131 175 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 175 L C 2.612 179.289 176.870 -0.321 0.000 1.092 175 L CA 0.776 55.498 54.840 -0.196 0.000 0.759 175 L CB -0.696 41.238 42.059 -0.208 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 V N -0.125 119.485 119.914 -0.507 0.000 2.358 176 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 176 V C 2.468 178.473 176.094 -0.148 0.000 1.047 176 V CA 1.851 63.873 62.300 -0.464 0.000 1.035 176 V CB -0.407 31.172 31.823 -0.407 0.000 0.658 176 V HN 0.483 nan 8.190 nan 0.000 0.452 177 E N -0.202 119.886 120.200 -0.188 0.000 2.070 177 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 177 E C 2.069 178.529 176.600 -0.233 0.000 1.004 177 E CA 1.886 58.144 56.400 -0.236 0.000 0.805 177 E CB -0.205 29.292 29.700 -0.338 0.000 0.744 177 E HN 0.583 nan 8.360 nan 0.000 0.451 178 F N -0.562 119.280 119.950 -0.179 0.000 2.171 178 F HA -0.164 4.362 4.527 -0.000 0.000 0.300 178 F C 2.256 178.040 175.800 -0.026 0.000 1.090 178 F CA 1.436 59.360 58.000 -0.126 0.000 1.293 178 F CB -0.568 38.333 39.000 -0.165 0.000 1.013 178 F HN 0.194 nan 8.300 nan 0.000 0.486 179 Y N 0.528 120.863 120.300 0.058 0.000 2.181 179 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 179 Y C 2.258 178.184 175.900 0.042 0.000 1.146 179 Y CA 1.288 59.430 58.100 0.070 0.000 1.164 179 Y CB -0.559 37.971 38.460 0.117 0.000 0.982 179 Y HN -0.031 nan 8.280 nan 0.000 0.515 180 A N 0.093 122.922 122.820 0.016 0.000 2.016 180 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 180 A C 1.238 178.777 177.584 -0.075 0.000 1.162 180 A CA 1.001 53.005 52.037 -0.055 0.000 0.662 180 A CB -0.571 18.452 19.000 0.038 0.000 0.812 180 A HN 0.658 nan 8.150 nan 0.000 0.450 181 N N -1.206 117.449 118.700 -0.076 0.000 2.754 181 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 181 N C -0.929 174.535 175.510 -0.077 0.000 1.093 181 N CA 1.064 54.070 53.050 -0.073 0.000 0.699 181 N CB -1.493 36.966 38.487 -0.048 0.000 1.016 181 N HN 0.612 nan 8.380 nan 0.000 0.552 182 K N 1.015 121.357 120.400 -0.097 0.000 2.389 182 K HA 0.262 4.582 4.320 -0.000 0.000 0.261 182 K C 0.005 176.529 176.600 -0.126 0.000 1.014 182 K CA -0.801 55.438 56.287 -0.079 0.000 0.920 182 K CB 0.687 33.165 32.500 -0.037 0.000 1.149 182 K HN 0.189 nan 8.250 nan 0.000 0.444 183 N N 2.052 120.683 118.700 -0.114 0.000 2.699 183 N HA -0.132 4.608 4.740 -0.000 0.000 0.256 183 N C -2.448 172.918 175.510 -0.240 0.000 0.993 183 N CA 0.551 53.522 53.050 -0.132 0.000 0.759 183 N CB -1.203 37.232 38.487 -0.088 0.000 0.906 183 N HN 0.494 nan 8.380 nan 0.000 0.541 184 P HA 0.324 nan 4.420 nan 0.000 0.274 184 P C -0.024 176.854 177.300 -0.703 0.000 1.237 184 P CA 0.233 62.863 63.100 -0.782 0.000 0.793 184 P CB 0.916 31.795 31.700 -1.368 0.000 0.977 185 D N -1.124 118.827 120.400 -0.748 0.000 2.792 185 D HA 0.223 4.862 4.640 -0.000 0.000 0.335 185 D C -1.189 174.937 176.300 -0.290 0.000 1.353 185 D CA -0.583 53.253 54.000 -0.273 0.000 0.839 185 D CB -0.227 40.529 40.800 -0.074 0.000 1.396 185 D HN 0.268 nan 8.370 nan 0.000 0.479 186 W N 0.212 121.582 121.300 0.116 0.000 2.926 186 W HA 0.325 4.985 4.660 -0.000 0.000 0.419 186 W C -0.123 176.419 176.519 0.039 0.000 0.993 186 W CA -0.395 57.028 57.345 0.130 0.000 2.025 186 W CB 0.653 30.209 29.460 0.160 0.000 1.152 186 W HN 0.075 nan 8.180 nan 0.000 0.659 187 E N 0.906 121.186 120.200 0.134 0.000 2.222 187 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 187 E C -0.259 176.341 176.600 0.001 0.000 0.963 187 E CA -0.859 55.588 56.400 0.078 0.000 0.837 187 E CB 2.349 32.089 29.700 0.066 0.000 1.183 187 E HN -0.216 nan 8.360 nan 0.000 0.403 188 I N 0.764 121.316 120.570 -0.030 0.000 2.355 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 188 I C 1.071 177.125 176.117 -0.105 0.000 0.999 188 I CA -0.264 61.005 61.300 -0.052 0.000 1.163 188 I CB 0.114 38.099 38.000 -0.026 0.000 1.316 188 I HN 0.866 nan 8.210 nan 0.000 0.454 189 G N 5.342 114.106 108.800 -0.059 0.000 2.141 189 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G C 0.927 175.826 174.900 -0.001 0.000 0.982 189 G CA 0.378 45.472 45.100 -0.011 0.000 0.662 189 G HN 0.703 nan 8.290 nan 0.000 0.527 190 E N 0.878 121.060 120.200 -0.029 0.000 2.209 190 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 190 E C 1.270 177.891 176.600 0.035 0.000 0.993 190 E CA 1.604 58.009 56.400 0.008 0.000 0.819 190 E CB -0.337 29.362 29.700 -0.001 0.000 0.745 190 E HN 0.437 nan 8.360 nan 0.000 0.477 191 D N 0.844 121.258 120.400 0.023 0.000 2.277 191 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 191 D C 1.943 178.279 176.300 0.060 0.000 0.962 191 D CA 1.573 55.589 54.000 0.026 0.000 0.865 191 D CB 0.479 41.281 40.800 0.003 0.000 0.939 191 D HN 0.345 nan 8.370 nan 0.000 0.510 192 V N -2.562 117.415 119.914 0.105 0.000 3.605 192 V HA 0.213 4.332 4.120 -0.000 0.000 0.284 192 V C 0.308 176.471 176.094 0.116 0.000 1.386 192 V CA -0.531 61.867 62.300 0.163 0.000 1.053 192 V CB -0.695 31.291 31.823 0.271 0.000 0.857 192 V HN -0.110 nan 8.190 nan 0.000 0.436 193 Y N 3.722 123.922 120.300 -0.167 0.000 2.313 193 Y HA 0.462 5.011 4.550 -0.000 0.000 0.332 193 Y C 1.154 176.881 175.900 -0.289 0.000 1.071 193 Y CA 0.165 57.990 58.100 -0.460 0.000 1.169 193 Y CB 0.605 38.810 38.460 -0.424 0.000 1.192 193 Y HN 0.588 nan 8.280 nan 0.000 0.487 194 T N 5.268 119.351 114.554 -0.785 0.000 2.898 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.464 194 T C -1.841 172.715 174.700 -0.239 0.000 0.778 194 T CA 0.053 61.830 62.100 -0.539 0.000 2.398 194 T CB -1.084 67.412 68.868 -0.618 0.000 1.647 194 T HN 0.675 nan 8.240 nan 0.000 0.549 195 P HA -0.045 nan 4.420 nan 0.000 0.222 195 P C 1.674 178.937 177.300 -0.062 0.000 1.142 195 P CA 1.472 64.529 63.100 -0.072 0.000 0.788 195 P CB -0.511 31.166 31.700 -0.039 0.000 0.767 196 G N -1.009 107.741 108.800 -0.084 0.000 2.777 196 G HA2 0.141 4.101 3.960 -0.000 0.000 0.211 196 G HA3 0.141 4.101 3.960 -0.000 0.000 0.211 196 G C 0.594 175.463 174.900 -0.051 0.000 1.149 196 G CA 0.042 45.105 45.100 -0.060 0.000 0.785 196 G HN 0.256 nan 8.290 nan 0.000 0.536 197 I N 0.677 121.210 120.570 -0.062 0.000 2.498 197 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 197 I C -0.383 175.730 176.117 -0.008 0.000 1.032 197 I CA -0.599 60.682 61.300 -0.032 0.000 1.073 197 I CB 2.461 40.441 38.000 -0.033 0.000 1.251 197 I HN -0.212 nan 8.210 nan 0.000 0.426 198 S N 3.385 119.089 115.700 0.007 0.000 2.580 198 S HA 0.386 4.855 4.470 -0.000 0.000 0.274 198 S C 1.150 175.775 174.600 0.041 0.000 1.329 198 S CA 0.435 58.647 58.200 0.019 0.000 1.036 198 S CB 1.173 64.381 63.200 0.014 0.000 0.919 198 S HN 1.125 nan 8.310 nan 0.000 0.515 199 G N 2.187 111.015 108.800 0.047 0.000 2.196 199 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.268 199 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.268 199 G C -0.100 174.870 174.900 0.115 0.000 0.975 199 G CA 0.583 45.723 45.100 0.066 0.000 0.648 199 G HN 0.836 nan 8.290 nan 0.000 0.538 200 D N 0.173 120.661 120.400 0.146 0.000 2.387 200 D HA 0.724 5.364 4.640 -0.000 0.000 0.251 200 D C 0.534 176.924 176.300 0.150 0.000 1.141 200 D CA 0.240 54.383 54.000 0.237 0.000 0.987 200 D CB 1.353 42.330 40.800 0.294 0.000 1.116 200 D HN 0.993 nan 8.370 nan 0.000 0.491 201 S N -1.144 114.494 115.700 -0.104 0.000 2.703 201 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 201 S C 0.367 174.224 174.600 -1.240 0.000 1.178 201 S CA -0.818 57.064 58.200 -0.530 0.000 0.838 201 S CB 0.614 63.643 63.200 -0.285 0.000 1.178 201 S HN 0.230 nan 8.310 nan 0.000 0.494 202 L N 0.660 121.237 121.223 -1.077 0.000 2.056 202 L HA 0.385 4.725 4.340 -0.000 0.000 0.207 202 L C 1.045 177.455 176.870 -0.767 0.000 1.078 202 L CA 1.774 56.067 54.840 -0.911 0.000 0.749 202 L CB -0.870 40.905 42.059 -0.473 0.000 0.901 202 L HN 0.693 nan 8.230 nan 0.000 0.433 203 R N -2.159 118.014 120.500 -0.545 0.000 2.707 203 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 203 R C -1.105 175.221 176.300 0.044 0.000 1.011 203 R CA -0.432 55.558 56.100 -0.183 0.000 0.893 203 R CB 2.075 32.359 30.300 -0.026 0.000 1.233 203 R HN -0.067 nan 8.270 nan 0.000 0.464 204 S N 1.424 117.282 115.700 0.263 0.000 2.500 204 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 204 S C 0.595 175.258 174.600 0.106 0.000 1.092 204 S CA -0.606 57.717 58.200 0.204 0.000 1.030 204 S CB 1.384 64.706 63.200 0.203 0.000 1.031 204 S HN 0.660 nan 8.310 nan 0.000 0.483 205 M N 2.809 122.471 119.600 0.104 0.000 2.394 205 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 205 M C 2.192 178.374 176.300 -0.197 0.000 1.098 205 M CA 0.870 56.208 55.300 0.064 0.000 1.149 205 M CB -0.266 32.501 32.600 0.278 0.000 1.369 205 M HN 0.807 nan 8.290 nan 0.000 0.450 206 S N -0.725 114.729 115.700 -0.410 0.000 2.428 206 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 206 S C 0.622 174.825 174.600 -0.662 0.000 1.014 206 S CA 0.968 58.466 58.200 -1.170 0.000 0.957 206 S CB -0.090 62.404 63.200 -1.175 0.000 0.784 206 S HN 0.396 nan 8.310 nan 0.000 0.499 207 D N 0.911 121.119 120.400 -0.319 0.000 2.586 207 D HA 0.404 5.044 4.640 -0.000 0.000 0.254 207 D C -2.514 173.731 176.300 -0.092 0.000 1.248 207 D CA -2.067 51.814 54.000 -0.197 0.000 0.843 207 D CB 1.265 41.955 40.800 -0.183 0.000 1.332 207 D HN -0.084 nan 8.370 nan 0.000 0.523 208 P HA -0.094 nan 4.420 nan 0.000 0.217 208 P C 1.136 178.465 177.300 0.049 0.000 1.148 208 P CA 1.138 64.263 63.100 0.043 0.000 0.828 208 P CB 0.330 32.068 31.700 0.063 0.000 0.783 209 A N -0.524 122.305 122.820 0.015 0.000 2.119 209 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 209 A C 2.185 179.729 177.584 -0.067 0.000 1.153 209 A CA 0.992 53.036 52.037 0.012 0.000 0.692 209 A CB -1.022 17.998 19.000 0.033 0.000 0.799 209 A HN 0.072 nan 8.150 nan 0.000 0.458 210 K N -1.003 119.295 120.400 -0.171 0.000 2.077 210 K HA -0.215 4.105 4.320 -0.000 0.000 0.213 210 K C 0.273 176.569 176.600 -0.507 0.000 1.051 210 K CA 1.923 57.969 56.287 -0.400 0.000 0.929 210 K CB -0.264 31.878 32.500 -0.596 0.000 0.715 210 K HN 0.618 nan 8.250 nan 0.000 0.451 211 Y N -0.692 119.605 120.300 -0.005 0.000 2.708 211 Y HA 0.268 4.818 4.550 -0.000 0.000 0.287 211 Y C 1.017 176.920 175.900 0.005 0.000 1.145 211 Y CA 0.107 58.205 58.100 -0.005 0.000 1.249 211 Y CB 0.875 39.321 38.460 -0.024 0.000 1.152 211 Y HN 0.315 nan 8.280 nan 0.000 0.532 212 G N -0.352 108.501 108.800 0.088 0.000 2.157 212 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.248 212 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.248 212 G C -0.358 174.590 174.900 0.080 0.000 0.979 212 G CA -0.105 45.039 45.100 0.073 0.000 0.650 212 G HN 0.285 nan 8.290 nan 0.000 0.529 213 D N 1.486 121.947 120.400 0.101 0.000 2.175 213 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 213 D C -2.037 174.337 176.300 0.122 0.000 1.047 213 D CA -1.273 52.794 54.000 0.111 0.000 0.883 213 D CB 1.770 42.645 40.800 0.126 0.000 1.180 213 D HN 0.135 nan 8.370 nan 0.000 0.438 214 P HA 0.086 nan 4.420 nan 0.000 0.271 214 P C -0.130 177.290 177.300 0.200 0.000 1.218 214 P CA -0.166 63.038 63.100 0.174 0.000 0.780 214 P CB 0.809 32.616 31.700 0.180 0.000 0.901 215 D N -0.697 119.865 120.400 0.269 0.000 2.535 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 215 D C 0.033 176.639 176.300 0.509 0.000 1.238 215 D CA 0.070 54.265 54.000 0.325 0.000 0.824 215 D CB -0.248 40.751 40.800 0.331 0.000 1.045 215 D HN 0.417 nan 8.370 nan 0.000 0.500 216 H N -0.847 118.395 119.070 0.287 0.000 3.085 216 H HA 0.049 4.605 4.556 -0.000 0.000 0.356 216 H C -0.780 174.682 175.328 0.223 0.000 1.178 216 H CA -0.558 55.631 56.048 0.234 0.000 1.214 216 H CB 1.227 30.997 29.762 0.014 0.000 1.881 216 H HN -0.177 nan 8.280 nan 0.000 0.538 217 Y N 3.096 123.339 120.300 -0.095 0.000 2.207 217 Y HA -0.275 4.274 4.550 -0.000 0.000 0.287 217 Y C 2.536 178.531 175.900 0.159 0.000 1.156 217 Y CA 2.659 60.805 58.100 0.077 0.000 1.182 217 Y CB 0.037 38.506 38.460 0.014 0.000 0.979 217 Y HN 0.604 nan 8.280 nan 0.000 0.521 218 S N -0.674 115.252 115.700 0.377 0.000 2.465 218 S HA -0.177 4.293 4.470 -0.000 0.000 0.241 218 S C 1.370 176.003 174.600 0.056 0.000 1.000 218 S CA 1.334 59.641 58.200 0.179 0.000 0.964 218 S CB -0.439 62.852 63.200 0.152 0.000 0.763 218 S HN 0.538 nan 8.310 nan 0.000 0.512 219 K N 1.432 121.888 120.400 0.093 0.000 2.399 219 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 219 K C 0.404 177.033 176.600 0.048 0.000 1.023 219 K CA -0.424 55.904 56.287 0.069 0.000 1.127 219 K CB 0.328 32.900 32.500 0.121 0.000 0.856 219 K HN 0.530 nan 8.250 nan 0.000 0.514 220 R N 0.738 121.206 120.500 -0.055 0.000 2.698 220 R HA -0.046 4.293 4.340 -0.000 0.000 0.266 220 R C -0.650 175.652 176.300 0.004 0.000 1.026 220 R CA -0.191 55.871 56.100 -0.064 0.000 1.102 220 R CB 0.085 30.195 30.300 -0.317 0.000 0.978 220 R HN -0.015 nan 8.270 nan 0.000 0.436 221 Y N 2.443 122.715 120.300 -0.047 0.000 2.359 221 Y HA 0.098 4.648 4.550 -0.000 0.000 0.334 221 Y C 0.478 176.341 175.900 -0.062 0.000 1.058 221 Y CA 0.265 58.345 58.100 -0.033 0.000 1.244 221 Y CB 1.221 39.683 38.460 0.004 0.000 1.187 221 Y HN 0.819 nan 8.280 nan 0.000 0.510 222 T N 1.696 115.833 114.554 -0.695 0.000 3.132 222 T HA 0.407 4.757 4.350 -0.000 0.000 0.274 222 T C 0.778 175.059 174.700 -0.697 0.000 1.011 222 T CA 0.046 61.798 62.100 -0.579 0.000 0.899 222 T CB -0.318 68.365 68.868 -0.309 0.000 1.089 222 T HN 0.749 nan 8.240 nan 0.000 0.543 223 G N 1.530 109.526 108.800 -1.339 0.000 2.494 223 G HA2 0.409 4.368 3.960 -0.000 0.000 0.270 223 G HA3 0.409 4.368 3.960 -0.000 0.000 0.270 223 G C 0.935 175.658 174.900 -0.296 0.000 1.423 223 G CA 0.268 44.957 45.100 -0.684 0.000 1.055 223 G HN 0.378 nan 8.290 nan 0.000 0.536 224 T N -3.022 111.559 114.554 0.045 0.000 2.985 224 T HA 0.218 4.568 4.350 -0.000 0.000 0.254 224 T C 0.879 175.683 174.700 0.173 0.000 1.021 224 T CA -0.015 62.138 62.100 0.088 0.000 0.957 224 T CB -0.018 68.873 68.868 0.039 0.000 1.047 224 T HN 0.471 nan 8.240 nan 0.000 0.511 225 Q N 1.769 121.730 119.800 0.269 0.000 2.428 225 Q HA 0.185 4.525 4.340 -0.000 0.000 0.276 225 Q C 0.055 176.151 176.000 0.160 0.000 1.059 225 Q CA 0.649 56.555 55.803 0.172 0.000 0.923 225 Q CB 0.087 28.884 28.738 0.098 0.000 1.283 225 Q HN 0.409 nan 8.270 nan 0.000 0.447 226 D N 1.292 121.751 120.400 0.099 0.000 2.723 226 D HA -0.246 4.393 4.640 -0.000 0.000 0.236 226 D C -1.086 175.273 176.300 0.098 0.000 1.138 226 D CA 1.157 55.224 54.000 0.113 0.000 0.676 226 D CB -1.725 39.131 40.800 0.094 0.000 1.069 226 D HN 0.900 nan 8.370 nan 0.000 0.430 227 N N -1.063 117.686 118.700 0.081 0.000 2.727 227 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 227 N C 0.853 176.379 175.510 0.026 0.000 1.048 227 N CA 1.457 54.527 53.050 0.034 0.000 0.714 227 N CB -1.180 37.290 38.487 -0.027 0.000 0.959 227 N HN 0.958 nan 8.380 nan 0.000 0.544 228 G N -1.601 107.261 108.800 0.104 0.000 2.160 228 G HA2 0.062 4.022 3.960 -0.000 0.000 0.244 228 G HA3 0.062 4.022 3.960 -0.000 0.000 0.244 228 G C 0.811 175.837 174.900 0.209 0.000 1.022 228 G CA 0.614 45.786 45.100 0.120 0.000 0.741 228 G HN 1.598 nan 8.290 nan 0.000 0.508 229 G N -2.414 106.538 108.800 0.253 0.000 2.165 229 G HA2 0.014 3.974 3.960 -0.000 0.000 0.226 229 G HA3 0.014 3.974 3.960 -0.000 0.000 0.226 229 G C 1.630 176.592 174.900 0.103 0.000 1.035 229 G CA 1.344 46.587 45.100 0.239 0.000 0.744 229 G HN 2.139 nan 8.290 nan 0.000 0.501 230 V N -3.096 116.802 119.914 -0.026 0.000 2.490 230 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 230 V C 2.016 178.016 176.094 -0.157 0.000 1.061 230 V CA 2.656 64.847 62.300 -0.181 0.000 1.064 230 V CB -0.652 30.833 31.823 -0.562 0.000 0.670 230 V HN 0.517 nan 8.190 nan 0.000 0.461 231 H N -0.675 118.426 119.070 0.052 0.000 2.544 231 H HA 0.375 4.931 4.556 -0.000 0.000 0.269 231 H C 1.927 177.304 175.328 0.082 0.000 0.970 231 H CA 1.336 57.438 56.048 0.090 0.000 1.219 231 H CB 0.187 29.994 29.762 0.075 0.000 1.421 231 H HN 0.437 nan 8.280 nan 0.000 0.555 232 I N -0.153 120.513 120.570 0.160 0.000 2.512 232 I HA -0.123 4.046 4.170 -0.000 0.000 0.247 232 I C 1.563 177.779 176.117 0.164 0.000 1.094 232 I CA 0.440 61.813 61.300 0.121 0.000 1.427 232 I CB 0.084 38.099 38.000 0.025 0.000 1.149 232 I HN 0.146 nan 8.210 nan 0.000 0.438 233 N N 0.768 119.587 118.700 0.198 0.000 2.453 233 N HA -0.116 4.623 4.740 -0.000 0.000 0.183 233 N C 1.948 177.649 175.510 0.318 0.000 1.041 233 N CA 1.397 54.613 53.050 0.277 0.000 0.900 233 N CB -0.307 38.349 38.487 0.283 0.000 0.961 233 N HN 0.358 nan 8.380 nan 0.000 0.443 234 S N -0.381 115.456 115.700 0.228 0.000 2.420 234 S HA -0.122 4.348 4.470 -0.000 0.000 0.237 234 S C 2.140 176.815 174.600 0.126 0.000 1.023 234 S CA 1.216 59.520 58.200 0.173 0.000 0.991 234 S CB -1.018 62.273 63.200 0.151 0.000 0.792 234 S HN 0.348 nan 8.310 nan 0.000 0.488 235 G N 1.931 110.816 108.800 0.142 0.000 2.442 235 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 235 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 235 G C 1.322 176.273 174.900 0.085 0.000 1.141 235 G CA 1.034 46.201 45.100 0.112 0.000 0.763 235 G HN 0.598 nan 8.290 nan 0.000 0.554 236 I N 0.697 121.340 120.570 0.121 0.000 2.179 236 I HA -0.134 4.035 4.170 -0.000 0.000 0.242 236 I C 2.437 178.521 176.117 -0.056 0.000 1.088 236 I CA 0.676 62.034 61.300 0.097 0.000 1.357 236 I CB -0.084 38.067 38.000 0.252 0.000 1.051 236 I HN 0.072 nan 8.210 nan 0.000 0.409 237 I N 0.464 120.952 120.570 -0.137 0.000 2.406 237 I HA -0.175 3.995 4.170 -0.000 0.000 0.249 237 I C 2.144 178.197 176.117 -0.106 0.000 1.122 237 I CA 1.226 62.425 61.300 -0.169 0.000 1.431 237 I CB -1.718 36.183 38.000 -0.164 0.000 1.087 237 I HN 0.270 nan 8.210 nan 0.000 0.424 238 N N 1.577 120.251 118.700 -0.043 0.000 2.061 238 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 238 N C 1.846 177.318 175.510 -0.062 0.000 1.030 238 N CA 1.401 54.438 53.050 -0.022 0.000 0.856 238 N CB -0.340 38.173 38.487 0.044 0.000 1.023 238 N HN 0.286 nan 8.380 nan 0.000 0.424 239 K N 1.008 121.355 120.400 -0.088 0.000 2.057 239 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 239 K C 1.817 178.303 176.600 -0.189 0.000 1.049 239 K CA 1.287 57.485 56.287 -0.148 0.000 0.931 239 K CB -0.556 31.832 32.500 -0.188 0.000 0.714 239 K HN 0.119 nan 8.250 nan 0.000 0.440 240 A N 0.657 123.328 122.820 -0.249 0.000 1.908 240 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 240 A C 2.398 179.779 177.584 -0.338 0.000 1.181 240 A CA 2.210 54.012 52.037 -0.392 0.000 0.627 240 A CB -1.188 17.361 19.000 -0.751 0.000 0.818 240 A HN 0.450 nan 8.150 nan 0.000 0.445 241 A N -1.560 121.084 122.820 -0.295 0.000 1.902 241 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 241 A C 2.145 179.542 177.584 -0.312 0.000 1.181 241 A CA 1.704 53.531 52.037 -0.351 0.000 0.623 241 A CB -0.870 17.850 19.000 -0.467 0.000 0.818 241 A HN 0.765 nan 8.150 nan 0.000 0.443 242 Y N 0.661 120.703 120.300 -0.429 0.000 2.128 242 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 242 Y C 1.957 177.518 175.900 -0.565 0.000 1.154 242 Y CA 2.065 59.730 58.100 -0.724 0.000 1.149 242 Y CB -0.371 37.695 38.460 -0.657 0.000 0.976 242 Y HN 0.224 nan 8.280 nan 0.000 0.505 243 L N -0.443 120.540 121.223 -0.400 0.000 2.046 243 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 243 L C 2.448 179.109 176.870 -0.350 0.000 1.077 243 L CA 1.517 56.136 54.840 -0.370 0.000 0.747 243 L CB -0.610 41.328 42.059 -0.201 0.000 0.896 243 L HN 0.265 nan 8.230 nan 0.000 0.432 244 I N -0.977 119.422 120.570 -0.284 0.000 2.208 244 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 244 I C 2.825 178.805 176.117 -0.227 0.000 1.097 244 I CA 1.497 62.686 61.300 -0.185 0.000 1.363 244 I CB -0.262 37.696 38.000 -0.071 0.000 1.051 244 I HN 0.218 nan 8.210 nan 0.000 0.413 245 S N -0.204 115.297 115.700 -0.331 0.000 2.348 245 S HA -0.135 4.335 4.470 -0.000 0.000 0.219 245 S C 1.986 176.359 174.600 -0.378 0.000 1.033 245 S CA 1.081 59.101 58.200 -0.299 0.000 0.974 245 S CB 0.034 63.083 63.200 -0.252 0.000 0.868 245 S HN 0.340 nan 8.310 nan 0.000 0.459 246 Q N 0.237 119.641 119.800 -0.660 0.000 2.339 246 Q HA 0.324 4.664 4.340 -0.000 0.000 0.205 246 Q C 1.269 177.001 176.000 -0.446 0.000 0.925 246 Q CA 0.711 56.130 55.803 -0.640 0.000 0.898 246 Q CB -0.118 27.952 28.738 -1.115 0.000 1.013 246 Q HN 0.642 nan 8.270 nan 0.000 0.504 247 G N -0.322 108.225 108.800 -0.422 0.000 2.756 247 G HA2 0.205 4.165 3.960 -0.000 0.000 0.678 247 G HA3 0.205 4.165 3.960 -0.000 0.000 0.678 247 G C -0.001 174.778 174.900 -0.202 0.000 1.349 247 G CA -0.100 44.852 45.100 -0.247 0.000 0.847 247 G HN 0.744 nan 8.290 nan 0.000 0.548 248 G N -2.340 106.398 108.800 -0.103 0.000 2.359 248 G HA2 0.643 4.603 3.960 -0.000 0.000 0.314 248 G HA3 0.643 4.603 3.960 -0.000 0.000 0.314 248 G C -0.728 174.171 174.900 -0.002 0.000 1.364 248 G CA 0.538 45.612 45.100 -0.043 0.000 0.978 248 G HN 1.866 nan 8.290 nan 0.000 0.615 249 T N 0.179 114.750 114.554 0.027 0.000 2.812 249 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 249 T C -1.068 173.691 174.700 0.099 0.000 0.990 249 T CA -0.308 61.823 62.100 0.051 0.000 0.960 249 T CB 1.435 70.316 68.868 0.021 0.000 0.948 249 T HN 0.915 nan 8.240 nan 0.000 0.438 250 H N 1.740 120.813 119.070 0.006 0.000 2.840 250 H HA 0.338 4.893 4.556 -0.000 0.000 0.340 250 H C -0.907 174.493 175.328 0.120 0.000 1.004 250 H CA -0.962 55.083 56.048 -0.005 0.000 1.288 250 H CB 0.198 29.990 29.762 0.050 0.000 1.607 250 H HN 0.676 nan 8.280 nan 0.000 0.522 251 Y N 3.474 123.604 120.300 -0.284 0.000 3.001 251 Y HA -0.252 4.298 4.550 -0.000 0.000 0.207 251 Y C 1.686 177.540 175.900 -0.077 0.000 1.231 251 Y CA 1.749 59.725 58.100 -0.206 0.000 1.024 251 Y CB -1.480 36.810 38.460 -0.284 0.000 1.267 251 Y HN 1.130 nan 8.280 nan 0.000 0.501 252 G N -2.090 106.740 108.800 0.050 0.000 2.184 252 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 252 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 252 G C -0.065 174.872 174.900 0.061 0.000 0.975 252 G CA 0.027 45.157 45.100 0.050 0.000 0.642 252 G HN 0.650 nan 8.290 nan 0.000 0.536 253 V N 1.299 121.267 119.914 0.090 0.000 2.398 253 V HA 0.666 4.785 4.120 -0.000 0.000 0.286 253 V C 0.506 176.646 176.094 0.076 0.000 1.026 253 V CA -0.257 62.096 62.300 0.088 0.000 0.868 253 V CB 1.728 33.621 31.823 0.118 0.000 0.982 253 V HN 0.282 nan 8.190 nan 0.000 0.443 254 S N 3.471 119.199 115.700 0.046 0.000 2.541 254 S HA 0.720 5.190 4.470 -0.000 0.000 0.283 254 S C -0.433 174.174 174.600 0.012 0.000 1.196 254 S CA -0.474 57.741 58.200 0.025 0.000 1.062 254 S CB 1.609 64.816 63.200 0.011 0.000 1.009 254 S HN 0.494 nan 8.310 nan 0.000 0.502 255 V N 3.475 123.383 119.914 -0.010 0.000 2.577 255 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 255 V C -0.496 175.562 176.094 -0.060 0.000 1.042 255 V CA -0.866 61.414 62.300 -0.034 0.000 0.872 255 V CB 1.903 33.693 31.823 -0.055 0.000 0.998 255 V HN 0.669 nan 8.190 nan 0.000 0.423 256 V N 3.757 123.637 119.914 -0.056 0.000 2.427 256 V HA 0.453 4.573 4.120 -0.000 0.000 0.268 256 V C 1.179 177.213 176.094 -0.101 0.000 1.046 256 V CA -0.021 62.237 62.300 -0.071 0.000 0.970 256 V CB 0.957 32.746 31.823 -0.056 0.000 1.001 256 V HN 0.990 nan 8.190 nan 0.000 0.476 257 G N 4.026 112.748 108.800 -0.130 0.000 2.442 257 G HA2 0.422 4.382 3.960 -0.000 0.000 0.249 257 G HA3 0.422 4.382 3.960 -0.000 0.000 0.249 257 G C 0.628 175.446 174.900 -0.136 0.000 1.263 257 G CA -0.335 44.665 45.100 -0.167 0.000 0.846 257 G HN 1.001 nan 8.290 nan 0.000 0.555 258 I N -0.294 120.192 120.570 -0.139 0.000 4.154 258 I HA 0.533 4.702 4.170 -0.000 0.000 0.334 258 I C 0.764 176.813 176.117 -0.113 0.000 1.371 258 I CA 0.093 61.316 61.300 -0.128 0.000 1.110 258 I CB -0.092 37.819 38.000 -0.148 0.000 1.085 258 I HN 0.931 nan 8.210 nan 0.000 0.398 259 G N 2.038 110.768 108.800 -0.116 0.000 2.662 259 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 259 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 259 G C 0.080 174.938 174.900 -0.069 0.000 1.271 259 G CA -0.242 44.801 45.100 -0.095 0.000 0.816 259 G HN 0.302 nan 8.290 nan 0.000 0.608 260 R N -0.156 120.299 120.500 -0.074 0.000 2.092 260 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 260 R C 1.987 178.288 176.300 0.001 0.000 1.119 260 R CA 1.790 57.851 56.100 -0.064 0.000 0.970 260 R CB -0.178 30.003 30.300 -0.197 0.000 0.864 260 R HN 0.613 nan 8.270 nan 0.000 0.440 261 D N 0.547 120.958 120.400 0.019 0.000 2.117 261 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 261 D C 1.651 178.027 176.300 0.126 0.000 0.982 261 D CA 1.271 55.315 54.000 0.072 0.000 0.828 261 D CB 0.007 40.839 40.800 0.053 0.000 0.967 261 D HN 0.194 nan 8.370 nan 0.000 0.464 262 K N 0.165 120.624 120.400 0.098 0.000 2.155 262 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 262 K C 2.086 178.811 176.600 0.209 0.000 1.052 262 K CA 0.179 56.565 56.287 0.164 0.000 0.948 262 K CB -0.046 32.452 32.500 -0.003 0.000 0.728 262 K HN 0.043 nan 8.250 nan 0.000 0.448 263 L N 1.018 122.319 121.223 0.130 0.000 2.017 263 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 263 L C 2.147 179.149 176.870 0.219 0.000 1.073 263 L CA 2.077 57.001 54.840 0.140 0.000 0.745 263 L CB -1.006 41.043 42.059 -0.016 0.000 0.894 263 L HN 0.150 nan 8.230 nan 0.000 0.432 264 G N -0.563 108.353 108.800 0.192 0.000 2.476 264 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 264 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 264 G C 1.684 176.931 174.900 0.577 0.000 1.164 264 G CA 1.102 46.426 45.100 0.372 0.000 0.768 264 G HN 0.442 nan 8.290 nan 0.000 0.560 265 K N -0.110 120.567 120.400 0.460 0.000 2.026 265 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 265 K C 2.496 179.339 176.600 0.405 0.000 1.048 265 K CA 1.161 57.705 56.287 0.428 0.000 0.929 265 K CB -0.264 32.434 32.500 0.329 0.000 0.713 265 K HN 0.350 nan 8.250 nan 0.000 0.439 266 I N -0.136 120.679 120.570 0.408 0.000 2.179 266 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 266 I C 1.972 178.276 176.117 0.312 0.000 1.088 266 I CA 1.351 62.857 61.300 0.343 0.000 1.357 266 I CB -0.249 37.970 38.000 0.365 0.000 1.051 266 I HN 0.042 nan 8.210 nan 0.000 0.409 267 F N -0.326 119.782 119.950 0.264 0.000 2.293 267 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 267 F C 2.430 178.465 175.800 0.393 0.000 1.089 267 F CA 1.088 59.260 58.000 0.286 0.000 1.377 267 F CB -0.725 38.390 39.000 0.192 0.000 1.051 267 F HN -0.005 nan 8.300 nan 0.000 0.511 268 Y N 0.905 121.517 120.300 0.520 0.000 2.181 268 Y HA -0.227 4.322 4.550 -0.000 0.000 0.288 268 Y C 2.726 178.672 175.900 0.076 0.000 1.146 268 Y CA 1.855 60.049 58.100 0.157 0.000 1.164 268 Y CB -0.404 37.909 38.460 -0.246 0.000 0.982 268 Y HN -0.067 nan 8.280 nan 0.000 0.515 269 R N 0.073 120.655 120.500 0.138 0.000 2.066 269 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 269 R C 2.428 178.747 176.300 0.031 0.000 1.131 269 R CA 1.349 57.476 56.100 0.046 0.000 0.955 269 R CB -0.632 29.757 30.300 0.149 0.000 0.851 269 R HN 0.394 nan 8.270 nan 0.000 0.432 270 A N 1.298 124.172 122.820 0.089 0.000 1.892 270 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 270 A C 2.062 179.654 177.584 0.013 0.000 1.188 270 A CA 1.606 53.694 52.037 0.085 0.000 0.631 270 A CB -0.771 18.158 19.000 -0.119 0.000 0.822 270 A HN 0.411 nan 8.150 nan 0.000 0.447 271 L N 0.263 121.462 121.223 -0.040 0.000 2.017 271 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 271 L C 2.612 179.372 176.870 -0.183 0.000 1.073 271 L CA 3.000 57.791 54.840 -0.081 0.000 0.745 271 L CB -0.765 41.249 42.059 -0.075 0.000 0.894 271 L HN 0.579 nan 8.230 nan 0.000 0.432 272 T N -4.796 109.559 114.554 -0.332 0.000 3.044 272 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 272 T C 1.424 175.962 174.700 -0.271 0.000 1.081 272 T CA 0.329 62.221 62.100 -0.347 0.000 1.040 272 T CB 0.105 68.634 68.868 -0.564 0.000 0.962 272 T HN 0.458 nan 8.240 nan 0.000 0.506 273 Q N -1.199 118.424 119.800 -0.295 0.000 2.288 273 Q HA 0.243 4.583 4.340 -0.000 0.000 0.256 273 Q C 0.527 176.145 176.000 -0.636 0.000 0.835 273 Q CA 0.340 55.844 55.803 -0.499 0.000 0.958 273 Q CB 0.606 28.907 28.738 -0.729 0.000 1.125 273 Q HN 0.614 nan 8.270 nan 0.000 0.513 274 Y N -0.091 120.157 120.300 -0.086 0.000 2.572 274 Y HA 0.282 4.832 4.550 -0.000 0.000 0.274 274 Y C 0.890 176.751 175.900 -0.065 0.000 1.135 274 Y CA -0.281 57.774 58.100 -0.074 0.000 1.230 274 Y CB 0.823 39.232 38.460 -0.086 0.000 1.293 274 Y HN -0.133 nan 8.280 nan 0.000 0.501 275 L N 1.338 122.605 121.223 0.074 0.000 2.436 275 L HA 0.371 4.711 4.340 -0.000 0.000 0.265 275 L C 0.628 177.511 176.870 0.021 0.000 1.168 275 L CA -0.146 54.720 54.840 0.042 0.000 0.815 275 L CB 0.842 42.923 42.059 0.037 0.000 1.109 275 L HN 0.152 nan 8.230 nan 0.000 0.462 276 T N -2.035 112.535 114.554 0.027 0.000 2.888 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 276 T C -2.222 172.495 174.700 0.029 0.000 1.063 276 T CA -1.896 60.215 62.100 0.018 0.000 1.010 276 T CB 1.855 70.731 68.868 0.015 0.000 1.214 276 T HN 0.218 nan 8.240 nan 0.000 0.533 277 P HA -0.112 nan 4.420 nan 0.000 0.217 277 P C 1.319 178.646 177.300 0.044 0.000 1.151 277 P CA 1.823 64.944 63.100 0.035 0.000 0.849 277 P CB -0.138 31.576 31.700 0.023 0.000 0.787 278 T N -6.153 108.421 114.554 0.035 0.000 3.105 278 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 278 T C 0.649 175.373 174.700 0.039 0.000 1.047 278 T CA -0.350 61.770 62.100 0.033 0.000 0.944 278 T CB -0.649 68.230 68.868 0.020 0.000 1.016 278 T HN -0.172 nan 8.240 nan 0.000 0.544 279 S N 3.896 119.626 115.700 0.050 0.000 2.558 279 S HA 0.201 4.671 4.470 -0.000 0.000 0.293 279 S C 0.640 175.291 174.600 0.084 0.000 1.292 279 S CA -0.350 57.885 58.200 0.057 0.000 1.063 279 S CB 0.002 63.239 63.200 0.063 0.000 0.831 279 S HN 0.886 nan 8.310 nan 0.000 0.499 280 N N 1.220 119.966 118.700 0.077 0.000 2.671 280 N HA 0.401 5.140 4.740 -0.000 0.000 0.303 280 N C 0.422 176.078 175.510 0.244 0.000 1.277 280 N CA -0.846 52.271 53.050 0.110 0.000 0.933 280 N CB -0.216 38.286 38.487 0.025 0.000 1.190 280 N HN 0.276 nan 8.380 nan 0.000 0.600 281 F N -0.491 119.476 119.950 0.029 0.000 2.134 281 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 281 F C 2.718 178.450 175.800 -0.113 0.000 1.097 281 F CA 1.198 59.208 58.000 0.016 0.000 1.264 281 F CB -1.225 37.812 39.000 0.061 0.000 1.001 281 F HN 0.623 nan 8.300 nan 0.000 0.479 282 S N -0.436 115.300 115.700 0.060 0.000 2.382 282 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 282 S C 1.900 176.421 174.600 -0.131 0.000 1.027 282 S CA 1.285 59.430 58.200 -0.090 0.000 0.991 282 S CB -0.263 62.880 63.200 -0.095 0.000 0.823 282 S HN 0.504 nan 8.310 nan 0.000 0.469 283 Q N -0.008 119.750 119.800 -0.069 0.000 2.224 283 Q HA -0.028 4.311 4.340 -0.000 0.000 0.203 283 Q C 2.109 178.029 176.000 -0.134 0.000 0.970 283 Q CA 1.248 57.000 55.803 -0.086 0.000 0.865 283 Q CB -0.267 28.454 28.738 -0.029 0.000 0.922 283 Q HN 0.537 nan 8.270 nan 0.000 0.445 284 L N 0.780 121.927 121.223 -0.125 0.000 2.056 284 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 284 L C 2.329 178.907 176.870 -0.487 0.000 1.078 284 L CA 1.705 56.426 54.840 -0.197 0.000 0.749 284 L CB -0.399 41.623 42.059 -0.063 0.000 0.901 284 L HN 0.031 nan 8.230 nan 0.000 0.433 285 R N -0.223 119.838 120.500 -0.731 0.000 2.083 285 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 285 R C 2.135 178.091 176.300 -0.574 0.000 1.137 285 R CA 1.736 57.174 56.100 -1.104 0.000 0.951 285 R CB -0.535 29.214 30.300 -0.918 0.000 0.851 285 R HN 0.520 nan 8.270 nan 0.000 0.434 286 A N 0.715 123.310 122.820 -0.375 0.000 1.902 286 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 286 A C 2.401 179.787 177.584 -0.330 0.000 1.181 286 A CA 1.769 53.635 52.037 -0.284 0.000 0.623 286 A CB -0.833 18.043 19.000 -0.206 0.000 0.818 286 A HN 0.584 nan 8.150 nan 0.000 0.443 287 A N -0.208 122.418 122.820 -0.324 0.000 1.902 287 A HA 0.134 4.453 4.320 -0.000 0.000 0.217 287 A C 2.493 179.855 177.584 -0.371 0.000 1.181 287 A CA 2.217 54.038 52.037 -0.360 0.000 0.623 287 A CB -0.974 17.924 19.000 -0.169 0.000 0.818 287 A HN 1.075 nan 8.150 nan 0.000 0.443 288 A N -0.799 121.808 122.820 -0.356 0.000 1.929 288 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 288 A C 2.205 179.682 177.584 -0.178 0.000 1.176 288 A CA 1.533 53.392 52.037 -0.298 0.000 0.628 288 A CB -0.765 18.038 19.000 -0.328 0.000 0.816 288 A HN 0.349 nan 8.150 nan 0.000 0.444 289 V N -0.135 119.655 119.914 -0.207 0.000 2.295 289 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 289 V C 2.750 178.752 176.094 -0.154 0.000 1.049 289 V CA 2.345 64.566 62.300 -0.132 0.000 1.024 289 V CB -0.672 31.069 31.823 -0.138 0.000 0.648 289 V HN 0.678 nan 8.190 nan 0.000 0.447 290 Q N 0.248 119.878 119.800 -0.284 0.000 2.124 290 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 290 Q C 2.347 178.185 176.000 -0.271 0.000 0.977 290 Q CA 2.147 57.735 55.803 -0.359 0.000 0.850 290 Q CB -0.488 27.837 28.738 -0.688 0.000 0.901 290 Q HN 0.598 nan 8.270 nan 0.000 0.429 291 S N -0.056 115.499 115.700 -0.241 0.000 2.359 291 S HA -0.159 4.310 4.470 -0.000 0.000 0.224 291 S C 1.876 176.493 174.600 0.028 0.000 1.035 291 S CA 1.138 59.330 58.200 -0.013 0.000 1.018 291 S CB -0.594 62.622 63.200 0.027 0.000 0.876 291 S HN 0.612 nan 8.310 nan 0.000 0.448 292 A N 0.880 123.732 122.820 0.053 0.000 1.969 292 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 292 A C 2.280 179.943 177.584 0.132 0.000 1.169 292 A CA 1.865 54.011 52.037 0.183 0.000 0.635 292 A CB -1.062 18.053 19.000 0.192 0.000 0.810 292 A HN 0.480 nan 8.150 nan 0.000 0.445 293 T N 0.381 114.957 114.554 0.038 0.000 2.770 293 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 293 T C 1.483 176.181 174.700 -0.003 0.000 1.039 293 T CA 1.459 63.571 62.100 0.019 0.000 1.142 293 T CB -0.410 68.446 68.868 -0.019 0.000 0.868 293 T HN 0.488 nan 8.240 nan 0.000 0.435 294 D N 1.335 121.727 120.400 -0.014 0.000 2.104 294 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 294 D C 2.048 178.291 176.300 -0.095 0.000 0.994 294 D CA 0.952 54.942 54.000 -0.017 0.000 0.830 294 D CB -0.441 40.382 40.800 0.039 0.000 0.959 294 D HN 0.303 nan 8.370 nan 0.000 0.452 295 L N -1.324 119.779 121.223 -0.200 0.000 2.131 295 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 295 L C 1.496 177.951 176.870 -0.691 0.000 1.087 295 L CA 0.904 55.426 54.840 -0.531 0.000 0.767 295 L CB -0.050 41.493 42.059 -0.860 0.000 0.917 295 L HN 0.050 nan 8.230 nan 0.000 0.441 296 Y N -1.084 119.237 120.300 0.035 0.000 2.432 296 Y HA 0.511 5.061 4.550 -0.000 0.000 0.252 296 Y C 1.044 176.955 175.900 0.018 0.000 1.097 296 Y CA -0.129 57.987 58.100 0.027 0.000 1.250 296 Y CB 0.454 38.931 38.460 0.029 0.000 1.245 296 Y HN 0.037 nan 8.280 nan 0.000 0.522 297 G N 0.434 109.298 108.800 0.106 0.000 2.663 297 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 297 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 297 G C 0.675 175.615 174.900 0.067 0.000 1.246 297 G CA -0.154 44.986 45.100 0.068 0.000 0.795 297 G HN 0.421 nan 8.290 nan 0.000 0.627 298 S N -1.491 114.232 115.700 0.037 0.000 2.481 298 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 298 S C 2.052 176.668 174.600 0.027 0.000 0.996 298 S CA 2.201 60.417 58.200 0.026 0.000 0.942 298 S CB -0.205 63.000 63.200 0.010 0.000 0.768 298 S HN 2.188 nan 8.310 nan 0.000 0.520 299 T N 0.231 114.804 114.554 0.031 0.000 3.122 299 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 299 T C 0.707 175.423 174.700 0.027 0.000 1.067 299 T CA 0.071 62.185 62.100 0.024 0.000 0.966 299 T CB -0.328 68.552 68.868 0.019 0.000 1.002 299 T HN 0.492 nan 8.240 nan 0.000 0.542 300 S N 0.720 116.446 115.700 0.043 0.000 2.593 300 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 300 S C 1.309 175.916 174.600 0.012 0.000 1.334 300 S CA -0.532 57.693 58.200 0.042 0.000 1.015 300 S CB 1.483 64.740 63.200 0.095 0.000 0.912 300 S HN 0.171 nan 8.310 nan 0.000 0.541 301 Q N 1.062 120.852 119.800 -0.016 0.000 2.096 301 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 301 Q C 1.643 177.615 176.000 -0.048 0.000 0.982 301 Q CA 2.333 58.114 55.803 -0.037 0.000 0.850 301 Q CB -0.700 28.002 28.738 -0.060 0.000 0.901 301 Q HN 0.897 nan 8.270 nan 0.000 0.422 302 E N -0.854 119.295 120.200 -0.085 0.000 2.038 302 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 302 E C 2.015 178.627 176.600 0.019 0.000 1.000 302 E CA 1.588 57.931 56.400 -0.095 0.000 0.803 302 E CB -0.441 29.109 29.700 -0.250 0.000 0.750 302 E HN 0.205 nan 8.360 nan 0.000 0.448 303 V N 0.946 120.894 119.914 0.056 0.000 2.295 303 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 303 V C 2.219 178.337 176.094 0.041 0.000 1.049 303 V CA 1.866 64.202 62.300 0.060 0.000 1.024 303 V CB -0.906 30.949 31.823 0.053 0.000 0.648 303 V HN 0.380 nan 8.190 nan 0.000 0.447 304 A N -0.528 122.306 122.820 0.024 0.000 1.908 304 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 304 A C 2.477 180.074 177.584 0.022 0.000 1.181 304 A CA 2.388 54.436 52.037 0.019 0.000 0.627 304 A CB -0.672 18.332 19.000 0.006 0.000 0.818 304 A HN 0.515 nan 8.150 nan 0.000 0.445 305 S N -0.626 115.080 115.700 0.010 0.000 2.387 305 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 305 S C 1.892 176.516 174.600 0.040 0.000 1.026 305 S CA 1.178 59.379 58.200 0.003 0.000 0.972 305 S CB -0.370 62.811 63.200 -0.032 0.000 0.814 305 S HN 0.352 nan 8.310 nan 0.000 0.477 306 V N 2.486 122.450 119.914 0.084 0.000 2.255 306 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 306 V C 2.276 178.511 176.094 0.236 0.000 1.051 306 V CA 1.703 64.111 62.300 0.179 0.000 1.018 306 V CB -0.603 31.336 31.823 0.194 0.000 0.641 306 V HN 0.462 nan 8.190 nan 0.000 0.445 307 K N -0.552 119.935 120.400 0.145 0.000 2.063 307 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 307 K C 2.305 178.979 176.600 0.122 0.000 1.048 307 K CA 1.335 57.699 56.287 0.129 0.000 0.928 307 K CB -0.284 32.252 32.500 0.061 0.000 0.713 307 K HN 0.406 nan 8.250 nan 0.000 0.442 308 Q N 0.316 120.163 119.800 0.078 0.000 2.084 308 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 308 Q C 2.243 178.275 176.000 0.052 0.000 0.978 308 Q CA 1.632 57.469 55.803 0.057 0.000 0.844 308 Q CB -0.265 28.490 28.738 0.029 0.000 0.898 308 Q HN 0.354 nan 8.270 nan 0.000 0.426 309 A N -0.225 122.605 122.820 0.016 0.000 1.898 309 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 309 A C 1.878 179.378 177.584 -0.140 0.000 1.181 309 A CA 1.071 53.053 52.037 -0.091 0.000 0.620 309 A CB -0.715 18.171 19.000 -0.190 0.000 0.819 309 A HN 0.273 nan 8.150 nan 0.000 0.442 310 F N 0.524 120.484 119.950 0.017 0.000 2.206 310 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 310 F C 2.044 177.840 175.800 -0.008 0.000 1.090 310 F CA 1.387 59.384 58.000 -0.005 0.000 1.323 310 F CB -0.299 38.685 39.000 -0.027 0.000 1.028 310 F HN 0.177 nan 8.300 nan 0.000 0.492 311 D N 0.334 120.832 120.400 0.163 0.000 2.116 311 D HA -0.216 4.423 4.640 -0.000 0.000 0.193 311 D C 2.342 178.711 176.300 0.116 0.000 0.998 311 D CA 1.598 55.662 54.000 0.107 0.000 0.836 311 D CB -0.677 40.178 40.800 0.091 0.000 0.951 311 D HN 0.237 nan 8.370 nan 0.000 0.449 312 A N 0.401 123.302 122.820 0.135 0.000 2.019 312 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 312 A C 2.187 179.973 177.584 0.335 0.000 1.164 312 A CA 1.696 53.880 52.037 0.246 0.000 0.644 312 A CB -0.390 18.771 19.000 0.268 0.000 0.805 312 A HN 0.267 nan 8.150 nan 0.000 0.449 313 V N -4.400 115.594 119.914 0.133 0.000 3.647 313 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 313 V C 1.209 177.048 176.094 -0.425 0.000 1.314 313 V CA 0.595 62.900 62.300 0.007 0.000 1.125 313 V CB -0.735 31.103 31.823 0.025 0.000 0.907 313 V HN 1.436 nan 8.190 nan 0.000 0.434 314 G N 0.056 108.651 108.800 -0.342 0.000 2.132 314 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.234 314 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.234 314 G C -0.053 174.758 174.900 -0.149 0.000 0.989 314 G CA 0.027 44.927 45.100 -0.333 0.000 0.676 314 G HN 0.857 nan 8.290 nan 0.000 0.522 315 V N 0.568 120.441 119.914 -0.069 0.000 2.347 315 V HA 0.649 4.768 4.120 -0.000 0.000 0.280 315 V C 0.373 176.441 176.094 -0.043 0.000 1.021 315 V CA -0.476 61.766 62.300 -0.097 0.000 0.847 315 V CB 1.525 33.418 31.823 0.117 0.000 0.990 315 V HN 0.280 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.330 120.400 -0.117 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 316 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543