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 1lnb_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 0.000 176.101 176.117 -0.026 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 1 I CB 0.000 37.797 38.000 -0.338 0.000 1.214 2 T N 3.805 118.339 114.554 -0.033 0.000 2.770 2 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 2 T C 0.099 174.798 174.700 -0.002 0.000 0.988 2 T CA -0.369 61.730 62.100 -0.002 0.000 0.957 2 T CB 1.694 70.561 68.868 -0.001 0.000 0.930 2 T HN 0.940 nan 8.240 nan 0.000 0.443 3 G N 1.753 110.568 108.800 0.026 0.000 2.578 3 G HA2 0.535 4.495 3.960 -0.000 0.000 0.302 3 G HA3 0.535 4.495 3.960 -0.000 0.000 0.302 3 G C -1.225 173.722 174.900 0.079 0.000 1.243 3 G CA -0.648 44.476 45.100 0.040 0.000 0.843 3 G HN 0.540 nan 8.290 nan 0.000 0.486 4 T N 1.473 116.105 114.554 0.131 0.000 2.767 4 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 4 T C 0.313 175.114 174.700 0.167 0.000 0.973 4 T CA -0.107 62.082 62.100 0.149 0.000 0.996 4 T CB 1.267 70.252 68.868 0.195 0.000 0.927 4 T HN 0.491 nan 8.240 nan 0.000 0.456 5 S N 2.695 118.465 115.700 0.118 0.000 2.549 5 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 5 S C 0.573 175.249 174.600 0.126 0.000 1.320 5 S CA -0.341 57.925 58.200 0.110 0.000 1.058 5 S CB 0.771 64.009 63.200 0.063 0.000 0.882 5 S HN 0.817 nan 8.310 nan 0.000 0.498 6 T N 1.461 116.102 114.554 0.146 0.000 2.645 6 T HA 0.583 4.933 4.350 -0.000 0.000 0.300 6 T C -1.787 172.979 174.700 0.110 0.000 1.210 6 T CA -0.513 61.669 62.100 0.136 0.000 1.034 6 T CB 0.964 69.949 68.868 0.195 0.000 1.537 6 T HN 0.308 nan 8.240 nan 0.000 0.492 7 V N 1.481 121.442 119.914 0.080 0.000 2.577 7 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 7 V C 0.723 176.840 176.094 0.037 0.000 1.042 7 V CA -0.315 62.017 62.300 0.054 0.000 0.872 7 V CB 1.249 33.093 31.823 0.036 0.000 0.998 7 V HN 1.100 nan 8.190 nan 0.000 0.423 8 G N 2.092 110.920 108.800 0.047 0.000 2.820 8 G HA2 0.753 4.713 3.960 -0.000 0.000 0.291 8 G HA3 0.753 4.713 3.960 -0.000 0.000 0.291 8 G C -1.357 173.564 174.900 0.034 0.000 1.323 8 G CA -0.781 44.358 45.100 0.065 0.000 1.055 8 G HN 0.754 nan 8.290 nan 0.000 0.520 9 V N -0.933 119.015 119.914 0.058 0.000 2.925 9 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 9 V C 0.142 176.068 176.094 -0.279 0.000 1.104 9 V CA 0.572 62.840 62.300 -0.053 0.000 0.954 9 V CB 1.751 33.607 31.823 0.056 0.000 1.022 9 V HN 1.566 nan 8.190 nan 0.000 0.427 10 G N 4.551 113.043 108.800 -0.513 0.000 2.706 10 G HA2 0.645 4.605 3.960 -0.000 0.000 0.307 10 G HA3 0.645 4.605 3.960 -0.000 0.000 0.307 10 G C -1.740 172.744 174.900 -0.693 0.000 1.307 10 G CA -0.936 43.607 45.100 -0.928 0.000 0.790 10 G HN 0.783 nan 8.290 nan 0.000 0.503 11 R N -0.742 119.454 120.500 -0.507 0.000 2.599 11 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 11 R C 0.408 176.600 176.300 -0.180 0.000 0.963 11 R CA -0.257 55.726 56.100 -0.195 0.000 0.883 11 R CB 1.811 32.142 30.300 0.052 0.000 1.171 11 R HN 0.815 nan 8.270 nan 0.000 0.450 12 G N 0.702 109.396 108.800 -0.176 0.000 2.557 12 G HA2 0.182 4.142 3.960 -0.000 0.000 0.292 12 G HA3 0.182 4.142 3.960 -0.000 0.000 0.292 12 G C 0.916 175.767 174.900 -0.082 0.000 1.237 12 G CA -0.631 44.363 45.100 -0.177 0.000 0.978 12 G HN 0.414 nan 8.290 nan 0.000 0.498 13 V N 0.024 119.898 119.914 -0.066 0.000 2.324 13 V HA -0.173 3.946 4.120 -0.000 0.000 0.250 13 V C 2.558 178.662 176.094 0.016 0.000 1.060 13 V CA 1.533 63.828 62.300 -0.009 0.000 1.042 13 V CB -0.574 31.253 31.823 0.008 0.000 0.650 13 V HN 0.478 nan 8.190 nan 0.000 0.450 14 L N -0.072 121.159 121.223 0.014 0.000 2.612 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 14 L C 1.712 178.591 176.870 0.014 0.000 1.140 14 L CA 0.801 55.654 54.840 0.022 0.000 0.896 14 L CB -0.405 41.671 42.059 0.028 0.000 1.065 14 L HN 0.580 nan 8.230 nan 0.000 0.447 15 G N 0.213 109.017 108.800 0.008 0.000 2.175 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 15 G C -0.014 174.893 174.900 0.012 0.000 0.982 15 G CA 0.201 45.314 45.100 0.021 0.000 0.641 15 G HN 0.515 nan 8.290 nan 0.000 0.527 16 D N 0.425 120.812 120.400 -0.022 0.000 2.302 16 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 16 D C 0.231 176.484 176.300 -0.078 0.000 1.094 16 D CA -0.301 53.673 54.000 -0.043 0.000 0.897 16 D CB 1.161 41.923 40.800 -0.065 0.000 1.200 16 D HN 0.432 nan 8.370 nan 0.000 0.429 17 Q N 0.821 120.592 119.800 -0.048 0.000 2.259 17 Q HA 0.270 4.610 4.340 -0.000 0.000 0.249 17 Q C -0.468 175.437 176.000 -0.158 0.000 0.914 17 Q CA -0.627 55.144 55.803 -0.053 0.000 0.904 17 Q CB 0.788 29.568 28.738 0.069 0.000 1.213 17 Q HN 0.552 nan 8.270 nan 0.000 0.428 18 K N 2.044 122.300 120.400 -0.239 0.000 2.533 18 K HA 0.440 4.760 4.320 -0.000 0.000 0.272 18 K C -1.248 175.224 176.600 -0.213 0.000 0.985 18 K CA -0.975 55.125 56.287 -0.312 0.000 0.876 18 K CB 1.045 33.126 32.500 -0.698 0.000 1.452 18 K HN 0.454 nan 8.250 nan 0.000 0.439 19 N N 1.434 120.071 118.700 -0.104 0.000 2.487 19 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 19 N C -0.145 175.382 175.510 0.027 0.000 1.108 19 N CA -0.459 52.574 53.050 -0.029 0.000 0.956 19 N CB 1.152 39.653 38.487 0.024 0.000 1.176 19 N HN 0.586 nan 8.380 nan 0.000 0.484 20 I N -1.880 118.684 120.570 -0.009 0.000 2.828 20 I HA 0.480 4.650 4.170 -0.000 0.000 0.302 20 I C -0.654 175.482 176.117 0.032 0.000 1.101 20 I CA -1.116 60.204 61.300 0.033 0.000 1.031 20 I CB 1.966 39.925 38.000 -0.068 0.000 1.231 20 I HN 0.162 nan 8.210 nan 0.000 0.427 21 N N 2.650 121.390 118.700 0.066 0.000 2.411 21 N HA 0.397 5.137 4.740 -0.000 0.000 0.259 21 N C -0.401 175.188 175.510 0.133 0.000 1.103 21 N CA -0.099 52.993 53.050 0.070 0.000 0.954 21 N CB 1.104 39.592 38.487 0.001 0.000 1.085 21 N HN 0.784 nan 8.380 nan 0.000 0.485 22 T N -1.195 113.430 114.554 0.118 0.000 2.926 22 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 22 T C -0.297 174.535 174.700 0.220 0.000 1.054 22 T CA -0.810 61.391 62.100 0.168 0.000 1.015 22 T CB 1.782 70.805 68.868 0.259 0.000 1.167 22 T HN 0.131 nan 8.240 nan 0.000 0.526 23 T N 1.581 116.307 114.554 0.286 0.000 2.848 23 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 23 T C -1.837 173.084 174.700 0.369 0.000 0.995 23 T CA -0.461 61.806 62.100 0.277 0.000 0.970 23 T CB 0.869 69.850 68.868 0.187 0.000 0.976 23 T HN 0.633 nan 8.240 nan 0.000 0.441 24 Y N 2.346 122.731 120.300 0.141 0.000 2.335 24 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 24 Y C 0.043 175.936 175.900 -0.012 0.000 0.987 24 Y CA -0.659 57.408 58.100 -0.055 0.000 1.140 24 Y CB 1.178 39.560 38.460 -0.131 0.000 1.173 24 Y HN 0.581 nan 8.280 nan 0.000 0.486 25 S N 4.730 120.048 115.700 -0.636 0.000 2.479 25 S HA 0.356 4.826 4.470 -0.000 0.000 0.169 25 S C 0.089 174.416 174.600 -0.454 0.000 1.181 25 S CA 0.327 58.233 58.200 -0.489 0.000 1.169 25 S CB -0.396 62.743 63.200 -0.101 0.000 1.384 25 S HN 1.037 nan 8.310 nan 0.000 0.412 26 T N 1.512 115.541 114.554 -0.876 0.000 13.229 26 T HA -0.256 4.094 4.350 -0.000 0.000 0.418 26 T C 0.020 174.373 174.700 -0.580 0.000 1.449 26 T CA 1.872 63.647 62.100 -0.543 0.000 2.373 26 T CB -1.439 67.286 68.868 -0.239 0.000 2.798 26 T HN 0.624 nan 8.240 nan 0.000 0.615 27 Y N -0.022 120.049 120.300 -0.382 0.000 2.519 27 Y HA 0.617 5.166 4.550 -0.000 0.000 0.324 27 Y C 0.007 175.602 175.900 -0.508 0.000 1.214 27 Y CA -1.062 56.793 58.100 -0.410 0.000 1.260 27 Y CB 0.713 38.806 38.460 -0.612 0.000 1.311 27 Y HN 0.252 nan 8.280 nan 0.000 0.505 28 Y N 0.691 121.060 120.300 0.114 0.000 2.326 28 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 28 Y C -0.953 174.969 175.900 0.037 0.000 1.023 28 Y CA -0.680 57.541 58.100 0.201 0.000 1.143 28 Y CB 0.265 38.885 38.460 0.267 0.000 1.183 28 Y HN 0.373 nan 8.280 nan 0.000 0.485 29 Y N 2.102 122.611 120.300 0.350 0.000 2.457 29 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 29 Y C -0.016 175.959 175.900 0.124 0.000 1.119 29 Y CA -1.183 57.063 58.100 0.242 0.000 1.143 29 Y CB 1.150 39.688 38.460 0.130 0.000 1.230 29 Y HN 0.392 nan 8.280 nan 0.000 0.469 30 L N 3.302 124.616 121.223 0.152 0.000 2.384 30 L HA 0.198 4.538 4.340 -0.000 0.000 0.258 30 L C -0.325 176.408 176.870 -0.228 0.000 1.266 30 L CA 0.281 54.888 54.840 -0.388 0.000 1.162 30 L CB -0.407 41.240 42.059 -0.686 0.000 1.375 30 L HN 0.555 nan 8.230 nan 0.000 0.420 31 Q N 1.840 121.611 119.800 -0.047 0.000 2.275 31 Q HA 0.196 4.536 4.340 -0.000 0.000 0.266 31 Q C -1.496 174.460 176.000 -0.073 0.000 1.002 31 Q CA -0.702 55.027 55.803 -0.122 0.000 0.761 31 Q CB 2.333 31.017 28.738 -0.088 0.000 1.255 31 Q HN 0.263 nan 8.270 nan 0.000 0.446 32 D N 3.096 123.403 120.400 -0.155 0.000 2.373 32 D HA 0.211 4.850 4.640 -0.000 0.000 0.227 32 D C -0.309 175.849 176.300 -0.237 0.000 1.091 32 D CA -0.259 53.654 54.000 -0.146 0.000 0.840 32 D CB 0.946 41.592 40.800 -0.257 0.000 1.060 32 D HN 0.672 nan 8.370 nan 0.000 0.502 33 N N 1.094 119.711 118.700 -0.137 0.000 2.398 33 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 33 N C 1.434 176.876 175.510 -0.113 0.000 1.122 33 N CA 0.490 53.469 53.050 -0.118 0.000 0.866 33 N CB 0.448 38.907 38.487 -0.047 0.000 0.970 33 N HN 0.462 nan 8.380 nan 0.000 0.462 34 T N -1.848 112.628 114.554 -0.130 0.000 3.113 34 T HA 0.118 4.468 4.350 -0.000 0.000 0.256 34 T C 0.673 175.258 174.700 -0.191 0.000 1.131 34 T CA 0.209 62.236 62.100 -0.121 0.000 1.074 34 T CB 0.081 68.892 68.868 -0.095 0.000 0.944 34 T HN 0.001 nan 8.240 nan 0.000 0.516 35 R N 0.894 121.200 120.500 -0.324 0.000 2.388 35 R HA 0.557 4.897 4.340 -0.000 0.000 0.314 35 R C 1.145 177.121 176.300 -0.539 0.000 0.959 35 R CA -0.108 55.617 56.100 -0.624 0.000 0.851 35 R CB 1.345 31.000 30.300 -1.075 0.000 1.168 35 R HN 0.352 nan 8.270 nan 0.000 0.472 36 G N 2.704 111.357 108.800 -0.246 0.000 2.614 36 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.303 36 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.303 36 G C 0.109 174.988 174.900 -0.036 0.000 1.270 36 G CA 0.449 45.534 45.100 -0.025 0.000 0.988 36 G HN 0.646 nan 8.290 nan 0.000 0.551 37 D N 2.860 123.269 120.400 0.016 0.000 2.324 37 D HA 0.440 5.080 4.640 -0.000 0.000 0.235 37 D C 1.259 177.641 176.300 0.138 0.000 1.095 37 D CA 1.923 55.966 54.000 0.073 0.000 0.871 37 D CB -0.394 40.464 40.800 0.097 0.000 0.906 37 D HN 1.692 nan 8.370 nan 0.000 0.522 38 G N 0.183 108.975 108.800 -0.014 0.000 2.617 38 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.686 38 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.686 38 G C -0.937 173.831 174.900 -0.221 0.000 1.214 38 G CA -1.008 43.965 45.100 -0.211 0.000 0.796 38 G HN 0.126 nan 8.290 nan 0.000 0.654 39 I N 0.571 120.866 120.570 -0.458 0.000 2.406 39 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 39 I C -0.599 175.285 176.117 -0.389 0.000 0.999 39 I CA -0.701 60.446 61.300 -0.255 0.000 1.124 39 I CB 1.491 39.310 38.000 -0.301 0.000 1.289 39 I HN 0.346 nan 8.210 nan 0.000 0.441 40 F N 3.160 123.222 119.950 0.187 0.000 2.529 40 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 40 F C 0.123 176.030 175.800 0.178 0.000 1.118 40 F CA -0.631 57.456 58.000 0.145 0.000 0.915 40 F CB 2.264 41.345 39.000 0.134 0.000 1.161 40 F HN 0.202 nan 8.300 nan 0.000 0.445 41 T N 2.490 117.151 114.554 0.178 0.000 2.841 41 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 41 T C -1.345 173.416 174.700 0.101 0.000 1.000 41 T CA -0.681 61.547 62.100 0.214 0.000 0.977 41 T CB 0.880 69.813 68.868 0.108 0.000 0.979 41 T HN 0.263 nan 8.240 nan 0.000 0.446 42 Y N 0.734 121.228 120.300 0.323 0.000 2.524 42 Y HA 0.497 5.046 4.550 -0.000 0.000 0.344 42 Y C 0.083 176.224 175.900 0.402 0.000 1.012 42 Y CA -1.366 56.935 58.100 0.335 0.000 1.068 42 Y CB 1.286 39.872 38.460 0.211 0.000 1.249 42 Y HN 0.480 nan 8.280 nan 0.000 0.468 43 D N 0.931 121.629 120.400 0.498 0.000 2.317 43 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 43 D C 0.167 176.618 176.300 0.252 0.000 1.112 43 D CA -0.108 54.110 54.000 0.362 0.000 0.840 43 D CB 1.629 42.400 40.800 -0.048 0.000 1.078 43 D HN 0.679 nan 8.370 nan 0.000 0.486 44 A N 4.028 127.003 122.820 0.259 0.000 2.251 44 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 44 A C 0.863 178.508 177.584 0.101 0.000 1.187 44 A CA 0.018 52.164 52.037 0.182 0.000 0.823 44 A CB -0.408 18.732 19.000 0.234 0.000 0.846 44 A HN 0.752 nan 8.150 nan 0.000 0.486 45 K N -1.985 118.442 120.400 0.045 0.000 3.035 45 K HA -0.297 4.023 4.320 -0.000 0.000 0.262 45 K C -0.451 176.099 176.600 -0.084 0.000 1.024 45 K CA 0.765 56.976 56.287 -0.127 0.000 0.748 45 K CB -2.405 30.060 32.500 -0.058 0.000 1.247 45 K HN 0.634 nan 8.250 nan 0.000 0.482 46 Y N -3.352 117.030 120.300 0.136 0.000 4.841 46 Y HA -0.339 4.211 4.550 -0.000 0.000 0.242 46 Y C 0.665 176.541 175.900 -0.041 0.000 1.002 46 Y CA 1.269 59.405 58.100 0.060 0.000 2.011 46 Y CB -2.035 36.461 38.460 0.060 0.000 1.554 46 Y HN 0.347 nan 8.280 nan 0.000 0.618 47 R N -0.324 120.211 120.500 0.059 0.000 2.810 47 R HA 0.676 5.015 4.340 -0.000 0.000 0.245 47 R C 1.268 177.441 176.300 -0.211 0.000 1.168 47 R CA 0.128 56.199 56.100 -0.048 0.000 1.096 47 R CB 0.704 31.003 30.300 -0.002 0.000 1.259 47 R HN 0.200 nan 8.270 nan 0.000 0.518 48 T N -3.481 110.949 114.554 -0.206 0.000 3.085 48 T HA 0.031 4.381 4.350 -0.000 0.000 0.264 48 T C 0.566 175.292 174.700 0.044 0.000 1.019 48 T CA -0.422 61.532 62.100 -0.244 0.000 0.910 48 T CB -0.072 68.640 68.868 -0.261 0.000 1.059 48 T HN 0.657 nan 8.240 nan 0.000 0.542 49 T N 1.479 116.046 114.554 0.021 0.000 2.869 49 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 49 T C -0.256 174.474 174.700 0.050 0.000 0.987 49 T CA -0.764 61.357 62.100 0.036 0.000 1.109 49 T CB 0.996 69.870 68.868 0.009 0.000 0.932 49 T HN 0.285 nan 8.240 nan 0.000 0.518 50 L N 3.910 125.144 121.223 0.018 0.000 2.341 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.267 50 L C -1.127 175.673 176.870 -0.117 0.000 1.009 50 L CA -2.265 52.552 54.840 -0.037 0.000 0.819 50 L CB 2.385 44.408 42.059 -0.059 0.000 1.323 50 L HN 0.550 nan 8.230 nan 0.000 0.425 51 P HA 0.197 nan 4.420 nan 0.000 0.245 51 P C 0.512 177.725 177.300 -0.145 0.000 1.203 51 P CA 0.567 63.471 63.100 -0.328 0.000 0.792 51 P CB 0.815 31.976 31.700 -0.898 0.000 0.997 52 G N -0.162 108.613 108.800 -0.041 0.000 2.451 52 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.208 52 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.208 52 G C -0.907 174.118 174.900 0.208 0.000 1.248 52 G CA -0.394 44.764 45.100 0.097 0.000 0.989 52 G HN 0.197 nan 8.290 nan 0.000 0.559 53 S N -0.115 115.738 115.700 0.254 0.000 2.489 53 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 53 S C 0.186 174.972 174.600 0.310 0.000 1.151 53 S CA -0.392 57.948 58.200 0.234 0.000 1.082 53 S CB 1.589 64.822 63.200 0.054 0.000 1.019 53 S HN 1.170 nan 8.310 nan 0.000 0.492 54 L N 4.403 125.744 121.223 0.197 0.000 2.499 54 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 54 L C -0.059 176.895 176.870 0.139 0.000 1.195 54 L CA 0.060 54.824 54.840 -0.128 0.000 0.882 54 L CB 0.099 42.086 42.059 -0.120 0.000 1.133 54 L HN 0.737 nan 8.230 nan 0.000 0.483 55 W N 6.882 128.173 121.300 -0.015 0.000 2.397 55 W HA 0.391 5.052 4.660 0.001 0.000 0.327 55 W C -0.576 176.003 176.519 0.101 0.000 1.421 55 W CA -0.184 57.201 57.345 0.067 0.000 1.288 55 W CB 0.474 29.949 29.460 0.026 0.000 1.312 55 W HN 0.745 nan 8.180 nan 0.000 0.559 56 A N 5.234 127.993 122.820 -0.101 0.000 2.342 56 A HA 0.479 4.799 4.320 -0.000 0.000 0.323 56 A C -1.455 176.040 177.584 -0.148 0.000 1.125 56 A CA -0.573 51.269 52.037 -0.324 0.000 0.785 56 A CB 1.610 20.145 19.000 -0.775 0.000 1.221 56 A HN 0.602 nan 8.150 nan 0.000 0.463 57 D N 0.919 121.363 120.400 0.074 0.000 2.671 57 D HA 0.626 5.265 4.640 -0.000 0.000 0.232 57 D C 0.742 177.213 176.300 0.284 0.000 1.114 57 D CA 0.180 54.252 54.000 0.120 0.000 0.858 57 D CB 2.022 42.743 40.800 -0.132 0.000 1.544 57 D HN 0.466 nan 8.370 nan 0.000 0.471 58 A N 2.237 125.196 122.820 0.233 0.000 1.970 58 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 58 A C 1.099 178.842 177.584 0.265 0.000 1.170 58 A CA 1.478 53.669 52.037 0.257 0.000 0.645 58 A CB -0.114 18.975 19.000 0.149 0.000 0.816 58 A HN 0.679 nan 8.150 nan 0.000 0.447 59 D N -3.778 116.660 120.400 0.062 0.000 2.513 59 D HA 0.096 4.736 4.640 -0.000 0.000 0.222 59 D C 0.324 176.359 176.300 -0.440 0.000 1.210 59 D CA 0.075 54.033 54.000 -0.069 0.000 0.825 59 D CB -0.597 40.164 40.800 -0.066 0.000 1.037 59 D HN 0.127 nan 8.370 nan 0.000 0.506 60 N N 0.193 118.530 118.700 -0.605 0.000 2.800 60 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 60 N C -1.147 174.167 175.510 -0.326 0.000 1.078 60 N CA 0.854 53.524 53.050 -0.633 0.000 0.804 60 N CB -0.899 36.874 38.487 -1.191 0.000 1.135 60 N HN 0.526 nan 8.380 nan 0.000 0.565 61 Q N -0.420 119.115 119.800 -0.442 0.000 2.330 61 Q HA 0.406 4.746 4.340 -0.000 0.000 0.269 61 Q C -0.811 174.966 176.000 -0.371 0.000 1.022 61 Q CA -0.411 55.303 55.803 -0.148 0.000 0.796 61 Q CB 0.927 29.726 28.738 0.103 0.000 1.271 61 Q HN 0.225 nan 8.270 nan 0.000 0.450 62 F N 1.949 121.733 119.950 -0.276 0.000 2.471 62 F HA 0.331 4.858 4.527 -0.000 0.000 0.318 62 F C -0.001 175.564 175.800 -0.391 0.000 1.308 62 F CA -0.396 57.458 58.000 -0.242 0.000 1.162 62 F CB 0.250 39.077 39.000 -0.288 0.000 1.383 62 F HN 0.525 nan 8.300 nan 0.000 0.552 63 F N 0.558 120.575 119.950 0.110 0.000 2.678 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.305 63 F C 1.413 177.269 175.800 0.093 0.000 1.090 63 F CA -0.449 57.599 58.000 0.079 0.000 1.272 63 F CB -0.104 38.919 39.000 0.038 0.000 1.060 63 F HN 0.223 nan 8.300 nan 0.000 0.576 64 A N 0.303 123.277 122.820 0.256 0.000 2.351 64 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 64 A C 1.553 179.284 177.584 0.244 0.000 1.087 64 A CA 0.361 52.541 52.037 0.239 0.000 0.798 64 A CB 0.244 19.395 19.000 0.252 0.000 1.033 64 A HN 0.337 nan 8.150 nan 0.000 0.488 65 S N 0.856 116.694 115.700 0.230 0.000 2.423 65 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 65 S C 1.615 176.397 174.600 0.303 0.000 1.014 65 S CA 1.616 59.950 58.200 0.223 0.000 0.965 65 S CB -0.686 62.624 63.200 0.183 0.000 0.785 65 S HN 0.823 nan 8.310 nan 0.000 0.495 66 Y N 2.733 123.178 120.300 0.241 0.000 2.403 66 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 66 Y C 1.406 177.612 175.900 0.510 0.000 1.143 66 Y CA 1.539 59.851 58.100 0.353 0.000 1.257 66 Y CB -0.359 38.246 38.460 0.242 0.000 0.984 66 Y HN 0.225 nan 8.280 nan 0.000 0.550 67 D N -0.188 120.478 120.400 0.442 0.000 2.183 67 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 67 D C 2.312 178.542 176.300 -0.117 0.000 0.969 67 D CA 1.066 55.200 54.000 0.224 0.000 0.842 67 D CB -0.524 40.441 40.800 0.276 0.000 0.957 67 D HN 0.440 nan 8.370 nan 0.000 0.484 68 A N 1.919 124.721 122.820 -0.031 0.000 1.884 68 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 68 A C -0.225 177.226 177.584 -0.221 0.000 1.197 68 A CA 1.823 53.795 52.037 -0.110 0.000 0.637 68 A CB -1.632 17.357 19.000 -0.017 0.000 0.827 68 A HN 0.227 nan 8.150 nan 0.000 0.450 69 P HA -0.007 nan 4.420 nan 0.000 0.219 69 P C 1.570 178.618 177.300 -0.420 0.000 1.150 69 P CA 1.701 64.609 63.100 -0.320 0.000 0.814 69 P CB -0.155 31.318 31.700 -0.379 0.000 0.787 70 A N -0.283 122.186 122.820 -0.586 0.000 1.898 70 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 70 A C 2.346 179.577 177.584 -0.589 0.000 1.181 70 A CA 1.489 53.087 52.037 -0.733 0.000 0.620 70 A CB -1.669 16.370 19.000 -1.601 0.000 0.819 70 A HN 0.004 nan 8.150 nan 0.000 0.442 71 V N 0.848 120.414 119.914 -0.579 0.000 2.252 71 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 71 V C 2.222 178.090 176.094 -0.376 0.000 1.056 71 V CA 2.478 64.484 62.300 -0.491 0.000 1.022 71 V CB -0.782 30.774 31.823 -0.446 0.000 0.641 71 V HN 0.514 nan 8.190 nan 0.000 0.445 72 D N 0.060 120.230 120.400 -0.383 0.000 2.117 72 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 72 D C 2.237 178.358 176.300 -0.298 0.000 0.982 72 D CA 1.581 55.320 54.000 -0.436 0.000 0.828 72 D CB -0.372 40.263 40.800 -0.276 0.000 0.967 72 D HN 0.432 nan 8.370 nan 0.000 0.464 73 A N 0.410 123.064 122.820 -0.276 0.000 1.908 73 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 73 A C 2.062 179.614 177.584 -0.053 0.000 1.181 73 A CA 1.907 53.808 52.037 -0.227 0.000 0.627 73 A CB -0.830 18.005 19.000 -0.275 0.000 0.818 73 A HN 0.271 nan 8.150 nan 0.000 0.445 74 H N -2.454 116.499 119.070 -0.194 0.000 2.326 74 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 74 H C 1.840 177.100 175.328 -0.113 0.000 1.081 74 H CA 2.075 58.030 56.048 -0.155 0.000 1.334 74 H CB -0.416 29.187 29.762 -0.265 0.000 1.385 74 H HN 0.562 nan 8.280 nan 0.000 0.504 75 Y N -0.407 119.732 120.300 -0.267 0.000 2.163 75 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 75 Y C 1.644 177.432 175.900 -0.188 0.000 1.136 75 Y CA 1.629 59.542 58.100 -0.312 0.000 1.147 75 Y CB -0.413 37.784 38.460 -0.438 0.000 0.987 75 Y HN 0.215 nan 8.280 nan 0.000 0.509 76 Y N -0.394 119.955 120.300 0.082 0.000 2.293 76 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 76 Y C 2.556 178.452 175.900 -0.007 0.000 1.137 76 Y CA 0.583 58.704 58.100 0.035 0.000 1.202 76 Y CB -1.289 37.205 38.460 0.057 0.000 0.990 76 Y HN 0.243 nan 8.280 nan 0.000 0.537 77 A N 0.099 122.991 122.820 0.119 0.000 1.898 77 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 77 A C 2.649 180.260 177.584 0.046 0.000 1.181 77 A CA 1.663 53.764 52.037 0.107 0.000 0.620 77 A CB -1.378 17.669 19.000 0.080 0.000 0.819 77 A HN 0.439 nan 8.150 nan 0.000 0.442 78 G N -0.374 108.350 108.800 -0.127 0.000 2.421 78 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G C 1.515 176.405 174.900 -0.017 0.000 1.171 78 G CA 1.282 46.289 45.100 -0.155 0.000 0.775 78 G HN 0.314 nan 8.290 nan 0.000 0.543 79 V N 1.137 121.011 119.914 -0.068 0.000 2.287 79 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 79 V C 3.168 179.376 176.094 0.191 0.000 1.053 79 V CA 2.433 64.782 62.300 0.081 0.000 1.027 79 V CB -1.088 30.806 31.823 0.118 0.000 0.646 79 V HN 0.406 nan 8.190 nan 0.000 0.447 80 T N -0.941 113.722 114.554 0.182 0.000 2.746 80 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 80 T C 1.742 176.614 174.700 0.286 0.000 1.039 80 T CA 2.095 64.321 62.100 0.210 0.000 1.142 80 T CB -0.420 68.586 68.868 0.229 0.000 0.866 80 T HN 0.594 nan 8.240 nan 0.000 0.444 81 Y N 2.417 122.804 120.300 0.144 0.000 2.165 81 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 81 Y C 1.992 177.938 175.900 0.077 0.000 1.155 81 Y CA 1.563 59.736 58.100 0.122 0.000 1.164 81 Y CB -0.415 38.068 38.460 0.038 0.000 0.978 81 Y HN 0.128 nan 8.280 nan 0.000 0.513 82 D N -0.839 119.719 120.400 0.263 0.000 2.117 82 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 82 D C 1.923 178.162 176.300 -0.101 0.000 0.987 82 D CA 1.701 55.790 54.000 0.148 0.000 0.829 82 D CB -0.911 40.033 40.800 0.241 0.000 0.961 82 D HN 0.529 nan 8.370 nan 0.000 0.460 83 Y N 0.530 120.612 120.300 -0.364 0.000 2.097 83 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 83 Y C 2.133 177.684 175.900 -0.582 0.000 1.152 83 Y CA 1.631 59.212 58.100 -0.866 0.000 1.136 83 Y CB -0.713 37.235 38.460 -0.854 0.000 0.975 83 Y HN -0.053 nan 8.280 nan 0.000 0.498 84 Y N 0.738 120.827 120.300 -0.353 0.000 2.224 84 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 84 Y C 2.700 178.317 175.900 -0.472 0.000 1.146 84 Y CA 2.061 59.921 58.100 -0.399 0.000 1.182 84 Y CB -0.456 37.864 38.460 -0.234 0.000 0.983 84 Y HN 0.152 nan 8.280 nan 0.000 0.524 85 K N -0.019 120.181 120.400 -0.333 0.000 2.007 85 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 85 K C 1.728 178.163 176.600 -0.276 0.000 1.047 85 K CA 1.448 57.545 56.287 -0.317 0.000 0.937 85 K CB -0.084 32.214 32.500 -0.337 0.000 0.718 85 K HN 0.211 nan 8.250 nan 0.000 0.438 86 N N 0.421 118.949 118.700 -0.287 0.000 2.142 86 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 86 N C 1.816 177.118 175.510 -0.346 0.000 1.023 86 N CA 1.231 54.142 53.050 -0.232 0.000 0.852 86 N CB -0.165 38.255 38.487 -0.112 0.000 0.998 86 N HN 0.033 nan 8.380 nan 0.000 0.424 87 V N 0.105 119.644 119.914 -0.624 0.000 2.500 87 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 87 V C 1.265 176.799 176.094 -0.933 0.000 1.039 87 V CA 1.173 62.964 62.300 -0.847 0.000 1.053 87 V CB -0.269 30.762 31.823 -1.321 0.000 0.695 87 V HN 0.374 nan 8.190 nan 0.000 0.463 88 H N -1.047 117.669 119.070 -0.591 0.000 2.893 88 H HA 0.306 4.862 4.556 -0.000 0.000 0.270 88 H C 0.623 175.708 175.328 -0.405 0.000 1.095 88 H CA -0.093 55.584 56.048 -0.619 0.000 1.186 88 H CB 0.322 29.393 29.762 -1.151 0.000 1.562 88 H HN 0.362 nan 8.280 nan 0.000 0.536 89 N N 1.248 119.804 118.700 -0.241 0.000 2.776 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 89 N C -0.002 175.437 175.510 -0.118 0.000 1.111 89 N CA 0.339 53.297 53.050 -0.154 0.000 0.711 89 N CB -0.496 37.929 38.487 -0.103 0.000 1.065 89 N HN 0.425 nan 8.380 nan 0.000 0.556 90 R N 0.973 121.392 120.500 -0.135 0.000 2.387 90 R HA 0.434 4.773 4.340 -0.000 0.000 0.314 90 R C -0.220 175.955 176.300 -0.209 0.000 0.958 90 R CA -0.528 55.509 56.100 -0.106 0.000 0.846 90 R CB 0.764 31.044 30.300 -0.033 0.000 1.147 90 R HN 0.095 nan 8.270 nan 0.000 0.447 91 L N 4.362 125.468 121.223 -0.195 0.000 2.270 91 L HA 0.239 4.579 4.340 -0.000 0.000 0.286 91 L C 0.510 177.238 176.870 -0.237 0.000 1.059 91 L CA -0.048 54.657 54.840 -0.226 0.000 0.839 91 L CB 0.913 42.911 42.059 -0.102 0.000 1.221 91 L HN 0.972 nan 8.230 nan 0.000 0.431 92 S N 1.913 117.422 115.700 -0.318 0.000 3.513 92 S HA -0.295 4.174 4.470 -0.000 0.000 0.636 92 S C 0.817 175.208 174.600 -0.348 0.000 2.452 92 S CA 1.165 59.235 58.200 -0.217 0.000 2.644 92 S CB -0.454 62.632 63.200 -0.190 0.000 0.331 92 S HN 0.727 nan 8.310 nan 0.000 1.787 93 Y N 0.950 121.083 120.300 -0.279 0.000 2.457 93 Y HA 0.219 4.768 4.550 -0.000 0.000 0.292 93 Y C 1.822 177.426 175.900 -0.492 0.000 1.125 93 Y CA 1.160 59.009 58.100 -0.419 0.000 1.254 93 Y CB -0.492 37.715 38.460 -0.423 0.000 1.012 93 Y HN 0.596 nan 8.280 nan 0.000 0.555 94 D N -0.409 119.476 120.400 -0.857 0.000 2.349 94 D HA 0.139 4.779 4.640 -0.000 0.000 0.214 94 D C 1.822 177.918 176.300 -0.340 0.000 1.063 94 D CA 0.566 54.118 54.000 -0.747 0.000 0.847 94 D CB -0.042 40.167 40.800 -0.985 0.000 0.933 94 D HN 0.504 nan 8.370 nan 0.000 0.513 95 G N 1.030 109.650 108.800 -0.299 0.000 2.179 95 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 95 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 95 G C 0.613 175.423 174.900 -0.150 0.000 0.977 95 G CA 0.328 45.323 45.100 -0.175 0.000 0.641 95 G HN 0.513 nan 8.290 nan 0.000 0.533 96 N N 0.587 119.171 118.700 -0.194 0.000 2.365 96 N HA 0.177 4.917 4.740 -0.000 0.000 0.257 96 N C 0.571 176.006 175.510 -0.124 0.000 1.287 96 N CA 0.306 53.279 53.050 -0.128 0.000 0.882 96 N CB -0.640 37.788 38.487 -0.100 0.000 1.250 96 N HN 0.454 nan 8.380 nan 0.000 0.507 97 N N -0.463 118.156 118.700 -0.135 0.000 2.747 97 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 97 N C -0.539 174.911 175.510 -0.100 0.000 1.107 97 N CA 0.385 53.404 53.050 -0.052 0.000 0.707 97 N CB -0.820 37.679 38.487 0.019 0.000 1.054 97 N HN 0.396 nan 8.380 nan 0.000 0.555 98 A N 0.349 122.999 122.820 -0.282 0.000 2.587 98 A HA 0.427 4.747 4.320 -0.000 0.000 0.233 98 A C 1.033 178.566 177.584 -0.085 0.000 1.049 98 A CA 0.630 52.497 52.037 -0.284 0.000 0.754 98 A CB 0.239 18.819 19.000 -0.700 0.000 0.977 98 A HN 0.534 nan 8.150 nan 0.000 0.509 99 A N 2.274 125.160 122.820 0.110 0.000 2.498 99 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 99 A C 0.130 177.962 177.584 0.413 0.000 1.068 99 A CA 0.003 52.219 52.037 0.297 0.000 0.766 99 A CB -0.170 19.045 19.000 0.358 0.000 1.003 99 A HN 0.744 nan 8.150 nan 0.000 0.497 100 I N 2.622 123.458 120.570 0.444 0.000 2.321 100 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 100 I C 0.429 176.839 176.117 0.488 0.000 0.998 100 I CA -0.029 61.562 61.300 0.486 0.000 1.227 100 I CB 1.081 39.306 38.000 0.376 0.000 1.368 100 I HN 0.678 nan 8.210 nan 0.000 0.466 101 R N 4.136 124.906 120.500 0.450 0.000 2.670 101 R HA 0.737 5.077 4.340 -0.000 0.000 0.289 101 R C -1.084 175.427 176.300 0.353 0.000 0.965 101 R CA -0.738 55.636 56.100 0.457 0.000 0.899 101 R CB 2.438 32.941 30.300 0.337 0.000 1.173 101 R HN 0.522 nan 8.270 nan 0.000 0.456 102 S N 0.352 116.299 115.700 0.412 0.000 2.541 102 S HA 0.481 4.951 4.470 -0.000 0.000 0.280 102 S C -1.037 173.782 174.600 0.365 0.000 1.112 102 S CA -0.773 57.629 58.200 0.337 0.000 0.925 102 S CB 2.242 65.697 63.200 0.425 0.000 1.067 102 S HN 0.480 nan 8.310 nan 0.000 0.479 103 S N 1.462 117.292 115.700 0.218 0.000 2.503 103 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 103 S C -0.105 174.653 174.600 0.262 0.000 1.087 103 S CA -0.777 57.577 58.200 0.257 0.000 1.042 103 S CB 1.551 64.827 63.200 0.127 0.000 1.043 103 S HN 0.731 nan 8.310 nan 0.000 0.489 104 V N -0.238 119.835 119.914 0.264 0.000 3.166 104 V HA 0.662 4.782 4.120 -0.000 0.000 0.317 104 V C -0.065 176.132 176.094 0.172 0.000 1.136 104 V CA -0.788 61.600 62.300 0.147 0.000 1.035 104 V CB 0.786 32.550 31.823 -0.098 0.000 1.110 104 V HN 0.993 nan 8.190 nan 0.000 0.450 105 H N -1.362 117.824 119.070 0.193 0.000 2.791 105 H HA -0.216 4.340 4.556 0.000 0.000 0.302 105 H C -0.502 174.970 175.328 0.240 0.000 1.198 105 H CA 1.222 57.366 56.048 0.160 0.000 1.145 105 H CB -1.708 27.979 29.762 -0.124 0.000 1.385 105 H HN 0.943 nan 8.280 nan 0.000 0.409 106 Y N 1.257 121.688 120.300 0.218 0.000 2.436 106 Y HA 0.329 4.880 4.550 0.001 0.000 0.336 106 Y C 1.094 177.074 175.900 0.134 0.000 1.049 106 Y CA 1.133 59.303 58.100 0.117 0.000 1.294 106 Y CB 0.578 39.036 38.460 -0.004 0.000 1.179 106 Y HN 0.513 nan 8.280 nan 0.000 0.520 107 S N 3.666 119.099 115.700 -0.445 0.000 3.443 107 S HA -0.261 4.209 4.470 -0.000 0.000 0.635 107 S C -0.918 173.736 174.600 0.091 0.000 2.555 107 S CA 0.798 58.815 58.200 -0.305 0.000 2.778 107 S CB -0.660 62.215 63.200 -0.541 0.000 0.331 107 S HN 0.889 nan 8.310 nan 0.000 1.765 108 Q N 0.120 119.964 119.800 0.074 0.000 2.321 108 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 108 Q C 0.549 176.634 176.000 0.141 0.000 1.032 108 Q CA -0.030 55.817 55.803 0.074 0.000 0.784 108 Q CB 1.585 30.308 28.738 -0.025 0.000 1.264 108 Q HN 1.766 nan 8.270 nan 0.000 0.448 109 G N 2.016 110.911 108.800 0.157 0.000 2.283 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 109 G C -0.625 174.414 174.900 0.232 0.000 1.029 109 G CA 0.401 45.602 45.100 0.167 0.000 0.840 109 G HN 0.603 nan 8.290 nan 0.000 0.505 110 Y N 1.029 121.423 120.300 0.157 0.000 2.404 110 Y HA 0.450 5.000 4.550 -0.000 0.000 0.344 110 Y C 0.560 176.550 175.900 0.149 0.000 0.995 110 Y CA -1.315 56.893 58.100 0.180 0.000 1.201 110 Y CB 0.647 39.272 38.460 0.275 0.000 1.151 110 Y HN 0.127 nan 8.280 nan 0.000 0.517 111 N N 5.828 124.308 118.700 -0.366 0.000 2.994 111 N HA 0.083 4.822 4.740 -0.000 0.000 0.306 111 N C -0.944 174.217 175.510 -0.582 0.000 1.348 111 N CA 0.066 52.957 53.050 -0.265 0.000 1.109 111 N CB -0.422 38.129 38.487 0.106 0.000 1.415 111 N HN 0.626 nan 8.380 nan 0.000 0.529 112 N N -0.186 118.126 118.700 -0.646 0.000 3.116 112 N HA 0.648 5.387 4.740 -0.000 0.000 0.244 112 N C -1.886 173.616 175.510 -0.013 0.000 1.485 112 N CA -0.465 52.331 53.050 -0.422 0.000 0.884 112 N CB 1.558 39.800 38.487 -0.408 0.000 1.415 112 N HN 0.093 nan 8.380 nan 0.000 0.524 113 A N 0.208 123.076 122.820 0.080 0.000 2.587 113 A HA 0.855 5.175 4.320 -0.000 0.000 0.293 113 A C -1.750 175.948 177.584 0.190 0.000 1.087 113 A CA -0.509 51.549 52.037 0.035 0.000 0.692 113 A CB 0.784 19.747 19.000 -0.063 0.000 1.291 113 A HN 0.768 nan 8.150 nan 0.000 0.407 114 F N -2.105 117.748 119.950 -0.161 0.000 2.770 114 F HA 0.672 5.199 4.527 -0.000 0.000 0.313 114 F C -1.399 174.378 175.800 -0.038 0.000 1.154 114 F CA -1.316 56.657 58.000 -0.046 0.000 0.923 114 F CB 0.986 39.946 39.000 -0.067 0.000 1.301 114 F HN 0.821 nan 8.300 nan 0.000 0.449 115 W N 4.752 126.075 121.300 0.038 0.000 2.349 115 W HA 0.325 4.985 4.660 0.000 0.000 0.309 115 W C -0.579 175.951 176.519 0.018 0.000 1.083 115 W CA -0.685 56.623 57.345 -0.062 0.000 1.224 115 W CB 1.753 31.194 29.460 -0.032 0.000 1.256 115 W HN 0.824 nan 8.180 nan 0.000 0.461 116 N N 4.082 122.435 118.700 -0.579 0.000 2.276 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.212 116 N C 1.084 176.207 175.510 -0.645 0.000 1.127 116 N CA 0.461 53.278 53.050 -0.388 0.000 0.834 116 N CB 0.250 38.640 38.487 -0.162 0.000 1.014 116 N HN 0.786 nan 8.380 nan 0.000 0.491 117 G N -1.245 106.798 108.800 -1.261 0.000 2.213 117 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 117 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 117 G C 0.785 175.268 174.900 -0.695 0.000 0.991 117 G CA 0.412 45.124 45.100 -0.648 0.000 0.629 117 G HN 0.451 nan 8.290 nan 0.000 0.517 118 S N -0.227 114.798 115.700 -1.124 0.000 2.691 118 S HA 0.405 4.875 4.470 -0.000 0.000 0.258 118 S C 0.275 174.381 174.600 -0.824 0.000 1.078 118 S CA 0.892 58.686 58.200 -0.677 0.000 1.000 118 S CB 0.995 63.993 63.200 -0.337 0.000 0.942 118 S HN 1.117 nan 8.310 nan 0.000 0.521 119 E N 0.041 119.544 120.200 -1.161 0.000 2.439 119 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 119 E C -1.477 174.901 176.600 -0.369 0.000 1.077 119 E CA -0.928 55.176 56.400 -0.492 0.000 0.849 119 E CB 0.691 30.247 29.700 -0.241 0.000 1.408 119 E HN -0.025 nan 8.360 nan 0.000 0.457 120 M N 1.065 120.651 119.600 -0.023 0.000 2.342 120 M HA 0.526 5.005 4.480 -0.000 0.000 0.332 120 M C -0.964 175.062 176.300 -0.458 0.000 1.166 120 M CA -0.892 54.321 55.300 -0.144 0.000 1.086 120 M CB 1.794 34.426 32.600 0.053 0.000 1.541 120 M HN 0.392 nan 8.290 nan 0.000 0.462 121 V N 2.124 121.489 119.914 -0.914 0.000 2.686 121 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 121 V C -1.640 173.819 176.094 -1.058 0.000 1.065 121 V CA -0.835 60.848 62.300 -1.027 0.000 0.894 121 V CB 1.873 32.621 31.823 -1.791 0.000 1.004 121 V HN 0.662 nan 8.190 nan 0.000 0.424 122 Y N 1.568 121.742 120.300 -0.209 0.000 2.391 122 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 122 Y C 0.760 176.743 175.900 0.139 0.000 0.965 122 Y CA -0.468 57.617 58.100 -0.026 0.000 1.067 122 Y CB 2.313 40.765 38.460 -0.013 0.000 1.199 122 Y HN 0.786 nan 8.280 nan 0.000 0.450 123 G N 0.875 109.932 108.800 0.427 0.000 2.562 123 G HA2 0.171 4.130 3.960 -0.000 0.000 0.275 123 G HA3 0.171 4.130 3.960 -0.000 0.000 0.275 123 G C 0.015 175.109 174.900 0.323 0.000 1.196 123 G CA -0.486 44.932 45.100 0.530 0.000 0.908 123 G HN 0.680 nan 8.290 nan 0.000 0.524 124 D N -0.318 120.279 120.400 0.329 0.000 2.350 124 D HA 0.228 4.868 4.640 -0.000 0.000 0.213 124 D C 1.603 178.036 176.300 0.221 0.000 1.031 124 D CA 1.192 55.349 54.000 0.261 0.000 0.861 124 D CB 0.321 41.327 40.800 0.343 0.000 0.926 124 D HN 0.895 nan 8.370 nan 0.000 0.520 125 G N 2.167 111.095 108.800 0.214 0.000 2.829 125 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.628 125 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.628 125 G C 0.122 175.137 174.900 0.192 0.000 1.412 125 G CA 0.049 45.279 45.100 0.217 0.000 0.864 125 G HN 0.199 nan 8.290 nan 0.000 0.544 126 D N -0.937 119.566 120.400 0.172 0.000 2.349 126 D HA 0.411 5.051 4.640 -0.000 0.000 0.214 126 D C 1.844 178.199 176.300 0.092 0.000 1.063 126 D CA 1.126 55.196 54.000 0.117 0.000 0.847 126 D CB 0.018 40.873 40.800 0.091 0.000 0.933 126 D HN 2.177 nan 8.370 nan 0.000 0.513 127 G N -0.210 108.654 108.800 0.108 0.000 2.176 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 127 G C 0.959 175.878 174.900 0.031 0.000 0.979 127 G CA 0.472 45.618 45.100 0.077 0.000 0.641 127 G HN 0.406 nan 8.290 nan 0.000 0.530 128 Q N -1.481 118.327 119.800 0.012 0.000 2.586 128 Q HA 0.099 4.439 4.340 -0.000 0.000 0.243 128 Q C 2.420 178.333 176.000 -0.144 0.000 0.846 128 Q CA 1.107 56.879 55.803 -0.052 0.000 0.959 128 Q CB 0.369 29.086 28.738 -0.035 0.000 1.227 128 Q HN 0.455 nan 8.270 nan 0.000 0.611 129 T N 0.100 114.583 114.554 -0.120 0.000 2.978 129 T HA 0.133 4.483 4.350 -0.000 0.000 0.262 129 T C -0.057 174.349 174.700 -0.490 0.000 1.063 129 T CA 0.862 62.774 62.100 -0.314 0.000 1.140 129 T CB 0.177 68.977 68.868 -0.114 0.000 0.886 129 T HN -0.052 nan 8.240 nan 0.000 0.470 130 F N -0.209 119.723 119.950 -0.031 0.000 2.645 130 F HA 0.563 5.090 4.527 -0.000 0.000 0.310 130 F C -0.611 175.211 175.800 0.037 0.000 1.102 130 F CA -1.861 56.157 58.000 0.029 0.000 0.952 130 F CB 1.544 40.594 39.000 0.083 0.000 1.326 130 F HN -0.089 nan 8.300 nan 0.000 0.456 131 I N -0.853 119.904 120.570 0.311 0.000 3.100 131 I HA 0.693 4.863 4.170 -0.000 0.000 0.312 131 I C -2.735 173.506 176.117 0.207 0.000 1.063 131 I CA -3.002 58.421 61.300 0.206 0.000 1.031 131 I CB 1.587 39.669 38.000 0.138 0.000 1.243 131 I HN 0.200 nan 8.210 nan 0.000 0.483 132 P HA 0.014 nan 4.420 nan 0.000 0.258 132 P C 0.385 177.734 177.300 0.082 0.000 1.172 132 P CA 0.284 63.446 63.100 0.103 0.000 0.762 132 P CB 0.326 32.053 31.700 0.044 0.000 0.764 133 L N 3.308 124.583 121.223 0.087 0.000 2.265 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 133 L C 2.134 179.030 176.870 0.044 0.000 1.117 133 L CA 1.987 56.877 54.840 0.084 0.000 0.782 133 L CB -0.989 41.100 42.059 0.051 0.000 0.914 133 L HN 0.374 nan 8.230 nan 0.000 0.441 134 S N -1.285 114.324 115.700 -0.152 0.000 2.603 134 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 134 S C 1.908 176.472 174.600 -0.059 0.000 0.972 134 S CA 0.447 58.397 58.200 -0.417 0.000 0.935 134 S CB -0.615 62.093 63.200 -0.820 0.000 0.769 134 S HN 0.392 nan 8.310 nan 0.000 0.536 135 G N 0.912 109.724 108.800 0.020 0.000 2.744 135 G HA2 0.369 4.329 3.960 -0.000 0.000 0.211 135 G HA3 0.369 4.329 3.960 -0.000 0.000 0.211 135 G C 0.504 175.486 174.900 0.137 0.000 1.143 135 G CA 0.101 45.272 45.100 0.118 0.000 0.788 135 G HN 0.669 nan 8.290 nan 0.000 0.534 136 G N -0.003 108.826 108.800 0.047 0.000 2.415 136 G HA2 0.423 4.383 3.960 -0.000 0.000 0.317 136 G HA3 0.423 4.383 3.960 -0.000 0.000 0.317 136 G C 0.678 175.442 174.900 -0.227 0.000 1.152 136 G CA -0.679 44.386 45.100 -0.059 0.000 0.956 136 G HN 0.140 nan 8.290 nan 0.000 0.458 137 I N 1.936 122.167 120.570 -0.566 0.000 2.454 137 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 137 I C 2.095 178.047 176.117 -0.274 0.000 1.156 137 I CA 1.655 62.524 61.300 -0.718 0.000 1.433 137 I CB 0.190 37.580 38.000 -1.018 0.000 1.082 137 I HN 0.580 nan 8.210 nan 0.000 0.432 138 D N 0.290 120.580 120.400 -0.183 0.000 2.178 138 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 138 D C 2.039 178.354 176.300 0.024 0.000 0.974 138 D CA 1.102 55.056 54.000 -0.077 0.000 0.841 138 D CB -0.854 39.899 40.800 -0.077 0.000 0.953 138 D HN 0.288 nan 8.370 nan 0.000 0.478 139 V N 0.585 120.515 119.914 0.026 0.000 2.307 139 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 139 V C 2.785 179.011 176.094 0.219 0.000 1.045 139 V CA 1.135 63.498 62.300 0.105 0.000 1.024 139 V CB -0.338 31.550 31.823 0.108 0.000 0.651 139 V HN 0.128 nan 8.190 nan 0.000 0.449 140 V N 0.488 120.512 119.914 0.184 0.000 2.287 140 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 140 V C 2.702 178.932 176.094 0.226 0.000 1.053 140 V CA 2.182 64.646 62.300 0.273 0.000 1.027 140 V CB -1.114 30.829 31.823 0.200 0.000 0.646 140 V HN 0.562 nan 8.190 nan 0.000 0.447 141 A N -0.907 121.994 122.820 0.135 0.000 2.015 141 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 141 A C 2.059 179.729 177.584 0.144 0.000 1.163 141 A CA 2.002 54.113 52.037 0.124 0.000 0.646 141 A CB -0.833 18.182 19.000 0.025 0.000 0.806 141 A HN 0.805 nan 8.150 nan 0.000 0.448 142 H N -0.385 118.716 119.070 0.052 0.000 2.326 142 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 142 H C 1.948 177.263 175.328 -0.022 0.000 1.081 142 H CA 1.710 57.763 56.048 0.007 0.000 1.334 142 H CB 0.139 29.924 29.762 0.039 0.000 1.385 142 H HN 0.358 nan 8.280 nan 0.000 0.504 143 E N 0.487 120.878 120.200 0.319 0.000 2.051 143 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 143 E C 2.324 178.964 176.600 0.067 0.000 0.991 143 E CA 0.660 57.241 56.400 0.302 0.000 0.799 143 E CB -0.541 29.320 29.700 0.269 0.000 0.748 143 E HN 0.401 nan 8.360 nan 0.000 0.449 144 L N 1.237 122.487 121.223 0.044 0.000 2.131 144 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 144 L C 2.068 178.794 176.870 -0.240 0.000 1.092 144 L CA 1.683 56.459 54.840 -0.106 0.000 0.759 144 L CB -0.804 41.300 42.059 0.075 0.000 0.903 144 L HN 0.050 nan 8.230 nan 0.000 0.435 145 T N -1.758 112.718 114.554 -0.131 0.000 2.915 145 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 145 T C 1.718 176.248 174.700 -0.283 0.000 1.071 145 T CA 1.109 63.107 62.100 -0.170 0.000 1.132 145 T CB -0.381 68.467 68.868 -0.035 0.000 0.878 145 T HN 0.405 nan 8.240 nan 0.000 0.479 146 H N 1.069 119.957 119.070 -0.303 0.000 2.421 146 H HA 0.085 4.641 4.556 -0.000 0.000 0.298 146 H C 2.540 177.507 175.328 -0.602 0.000 1.087 146 H CA 1.272 57.120 56.048 -0.334 0.000 1.330 146 H CB -0.470 29.156 29.762 -0.227 0.000 1.388 146 H HN 0.412 nan 8.280 nan 0.000 0.526 147 A N 0.449 122.693 122.820 -0.961 0.000 1.898 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 147 A C 2.857 180.240 177.584 -0.334 0.000 1.181 147 A CA 1.498 52.817 52.037 -1.196 0.000 0.620 147 A CB -0.828 16.992 19.000 -1.967 0.000 0.819 147 A HN 0.210 nan 8.150 nan 0.000 0.442 148 V N -0.131 119.589 119.914 -0.324 0.000 2.287 148 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 148 V C 2.759 178.799 176.094 -0.090 0.000 1.053 148 V CA 2.585 64.761 62.300 -0.207 0.000 1.027 148 V CB -1.374 30.200 31.823 -0.415 0.000 0.646 148 V HN 0.609 nan 8.190 nan 0.000 0.447 149 T N -0.566 113.929 114.554 -0.098 0.000 2.720 149 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 149 T C 1.664 176.372 174.700 0.012 0.000 1.037 149 T CA 1.711 63.797 62.100 -0.022 0.000 1.144 149 T CB -0.446 68.443 68.868 0.034 0.000 0.864 149 T HN 0.456 nan 8.240 nan 0.000 0.444 150 D N 0.164 120.573 120.400 0.013 0.000 2.158 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 150 D C 1.509 177.743 176.300 -0.109 0.000 0.995 150 D CA 1.145 55.141 54.000 -0.007 0.000 0.846 150 D CB -0.280 40.546 40.800 0.043 0.000 0.941 150 D HN 0.489 nan 8.370 nan 0.000 0.456 151 Y N -0.071 120.231 120.300 0.004 0.000 2.544 151 Y HA 0.005 4.554 4.550 -0.000 0.000 0.286 151 Y C 2.106 177.990 175.900 -0.026 0.000 1.141 151 Y CA 0.902 59.012 58.100 0.017 0.000 1.299 151 Y CB 0.174 38.658 38.460 0.040 0.000 1.030 151 Y HN 0.055 nan 8.280 nan 0.000 0.543 152 T N -4.489 110.099 114.554 0.057 0.000 2.709 152 T HA 0.343 4.692 4.350 -0.000 0.000 0.174 152 T C 2.146 176.829 174.700 -0.028 0.000 0.774 152 T CA 0.333 62.425 62.100 -0.014 0.000 1.309 152 T CB -0.769 68.047 68.868 -0.086 0.000 2.586 152 T HN -0.085 nan 8.240 nan 0.000 0.401 153 A N 1.071 123.872 122.820 -0.032 0.000 1.940 153 A HA 0.360 4.679 4.320 -0.000 0.000 0.219 153 A C 2.204 179.794 177.584 0.010 0.000 1.176 153 A CA 1.965 53.998 52.037 -0.007 0.000 0.631 153 A CB -1.770 17.239 19.000 0.014 0.000 0.814 153 A HN 2.092 nan 8.150 nan 0.000 0.446 154 G N -1.461 107.347 108.800 0.014 0.000 2.176 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 154 G C 0.038 174.969 174.900 0.053 0.000 1.024 154 G CA 0.182 45.292 45.100 0.017 0.000 0.755 154 G HN 0.563 nan 8.290 nan 0.000 0.507 155 L N 1.147 122.419 121.223 0.081 0.000 2.667 155 L HA 0.080 4.420 4.340 -0.000 0.000 0.278 155 L C 1.843 178.795 176.870 0.137 0.000 1.217 155 L CA -0.121 54.786 54.840 0.112 0.000 0.935 155 L CB 0.213 42.358 42.059 0.144 0.000 1.193 155 L HN 0.452 nan 8.230 nan 0.000 0.493 156 I N 2.613 123.251 120.570 0.114 0.000 2.752 156 I HA -0.133 4.037 4.170 -0.000 0.000 0.287 156 I C -0.141 176.087 176.117 0.185 0.000 1.188 156 I CA -0.038 61.339 61.300 0.128 0.000 1.427 156 I CB 0.393 38.444 38.000 0.086 0.000 1.365 156 I HN 0.508 nan 8.210 nan 0.000 0.585 157 Y N 6.729 127.053 120.300 0.041 0.000 2.971 157 Y HA 0.182 4.732 4.550 -0.000 0.000 0.384 157 Y C 0.352 176.278 175.900 0.043 0.000 1.166 157 Y CA 0.032 58.156 58.100 0.040 0.000 1.973 157 Y CB -0.550 37.922 38.460 0.020 0.000 2.082 157 Y HN 0.724 nan 8.280 nan 0.000 0.420 158 Q N 0.105 119.896 119.800 -0.014 0.000 2.578 158 Q HA 0.347 4.687 4.340 -0.000 0.000 0.284 158 Q C -0.583 175.397 176.000 -0.034 0.000 0.960 158 Q CA -1.043 54.731 55.803 -0.048 0.000 0.809 158 Q CB 1.105 29.853 28.738 0.016 0.000 1.462 158 Q HN 0.256 nan 8.270 nan 0.000 0.392 159 N N 0.709 119.389 118.700 -0.034 0.000 1.279 159 N HA -0.289 4.451 4.740 -0.000 0.000 0.104 159 N C 0.490 175.979 175.510 -0.034 0.000 0.824 159 N CA 1.460 54.489 53.050 -0.035 0.000 0.843 159 N CB -0.836 37.629 38.487 -0.037 0.000 0.916 159 N HN 0.899 nan 8.380 nan 0.000 0.671 160 E N 0.387 120.544 120.200 -0.072 0.000 2.110 160 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 160 E C 1.764 178.466 176.600 0.169 0.000 0.988 160 E CA 1.705 58.060 56.400 -0.074 0.000 0.804 160 E CB -0.138 29.399 29.700 -0.271 0.000 0.745 160 E HN 0.505 nan 8.360 nan 0.000 0.458 161 S N 0.297 116.062 115.700 0.109 0.000 2.402 161 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 161 S C 2.085 176.768 174.600 0.139 0.000 1.021 161 S CA 0.904 59.191 58.200 0.145 0.000 0.974 161 S CB -0.345 62.920 63.200 0.109 0.000 0.800 161 S HN 0.420 nan 8.310 nan 0.000 0.484 162 G N 1.403 110.240 108.800 0.061 0.000 2.408 162 G HA2 0.073 4.032 3.960 -0.000 0.000 0.217 162 G HA3 0.073 4.032 3.960 -0.000 0.000 0.217 162 G C 1.517 176.392 174.900 -0.042 0.000 1.150 162 G CA 0.654 45.718 45.100 -0.060 0.000 0.776 162 G HN 0.597 nan 8.290 nan 0.000 0.542 163 A N 0.595 123.465 122.820 0.083 0.000 1.969 163 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 163 A C 2.338 180.051 177.584 0.215 0.000 1.169 163 A CA 0.963 53.103 52.037 0.172 0.000 0.635 163 A CB -0.270 18.962 19.000 0.386 0.000 0.810 163 A HN 0.369 nan 8.150 nan 0.000 0.445 164 I N 0.044 120.780 120.570 0.277 0.000 2.252 164 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 164 I C 2.498 178.721 176.117 0.176 0.000 1.102 164 I CA 1.327 62.751 61.300 0.208 0.000 1.385 164 I CB -0.386 37.754 38.000 0.235 0.000 1.064 164 I HN 0.390 nan 8.210 nan 0.000 0.414 165 N N 0.985 119.802 118.700 0.194 0.000 2.069 165 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 165 N C 1.779 177.419 175.510 0.217 0.000 1.031 165 N CA 1.673 54.865 53.050 0.236 0.000 0.852 165 N CB -0.088 38.608 38.487 0.349 0.000 1.018 165 N HN 0.238 nan 8.380 nan 0.000 0.423 166 E N 0.637 120.964 120.200 0.213 0.000 2.051 166 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 166 E C 1.894 178.548 176.600 0.089 0.000 0.991 166 E CA 1.060 57.568 56.400 0.179 0.000 0.799 166 E CB -0.580 29.159 29.700 0.065 0.000 0.748 166 E HN 0.471 nan 8.360 nan 0.000 0.449 167 A N 1.541 124.411 122.820 0.083 0.000 1.908 167 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 167 A C 2.224 179.811 177.584 0.004 0.000 1.181 167 A CA 1.188 53.249 52.037 0.040 0.000 0.627 167 A CB -0.528 18.481 19.000 0.014 0.000 0.818 167 A HN 0.167 nan 8.150 nan 0.000 0.445 168 I N 0.106 120.710 120.570 0.056 0.000 2.163 168 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 168 I C 2.580 178.746 176.117 0.081 0.000 1.085 168 I CA 1.901 63.280 61.300 0.132 0.000 1.347 168 I CB -1.482 36.646 38.000 0.215 0.000 1.044 168 I HN 0.241 nan 8.210 nan 0.000 0.408 169 S N 0.481 116.074 115.700 -0.178 0.000 2.382 169 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 169 S C 1.569 176.057 174.600 -0.187 0.000 1.027 169 S CA 1.224 59.134 58.200 -0.484 0.000 0.991 169 S CB -0.176 62.066 63.200 -1.597 0.000 0.823 169 S HN 0.428 nan 8.310 nan 0.000 0.469 170 D N 1.260 121.663 120.400 0.006 0.000 2.123 170 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 170 D C 1.843 178.150 176.300 0.013 0.000 0.976 170 D CA 0.656 54.744 54.000 0.147 0.000 0.831 170 D CB -0.294 40.600 40.800 0.156 0.000 0.974 170 D HN 0.332 nan 8.370 nan 0.000 0.469 171 I N 0.041 120.560 120.570 -0.086 0.000 2.142 171 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 171 I C 2.037 177.930 176.117 -0.373 0.000 1.078 171 I CA 1.010 62.150 61.300 -0.266 0.000 1.343 171 I CB -0.214 37.486 38.000 -0.500 0.000 1.046 171 I HN -0.100 nan 8.210 nan 0.000 0.405 172 F N 0.703 120.615 119.950 -0.063 0.000 2.325 172 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 172 F C 2.466 178.159 175.800 -0.178 0.000 1.090 172 F CA 1.231 59.172 58.000 -0.097 0.000 1.392 172 F CB -1.132 37.883 39.000 0.025 0.000 1.053 172 F HN 0.014 nan 8.300 nan 0.000 0.521 173 G N -1.116 107.703 108.800 0.032 0.000 2.422 173 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 173 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 173 G C 1.763 176.600 174.900 -0.105 0.000 1.140 173 G CA 1.421 46.515 45.100 -0.009 0.000 0.775 173 G HN 0.276 nan 8.290 nan 0.000 0.545 174 T N 1.207 115.686 114.554 -0.126 0.000 2.812 174 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 174 T C 2.435 177.029 174.700 -0.176 0.000 1.042 174 T CA 0.601 62.588 62.100 -0.187 0.000 1.140 174 T CB -0.166 68.562 68.868 -0.233 0.000 0.870 174 T HN 0.146 nan 8.240 nan 0.000 0.445 175 L N 0.803 121.881 121.223 -0.241 0.000 2.079 175 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 175 L C 2.596 179.278 176.870 -0.313 0.000 1.081 175 L CA 0.891 55.593 54.840 -0.230 0.000 0.752 175 L CB -0.696 41.227 42.059 -0.226 0.000 0.896 175 L HN 0.158 nan 8.230 nan 0.000 0.433 176 V N -0.152 119.463 119.914 -0.498 0.000 2.358 176 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 176 V C 2.466 178.480 176.094 -0.133 0.000 1.047 176 V CA 1.906 63.931 62.300 -0.459 0.000 1.035 176 V CB -0.429 31.136 31.823 -0.430 0.000 0.658 176 V HN 0.497 nan 8.190 nan 0.000 0.452 177 E N -0.304 119.792 120.200 -0.173 0.000 2.085 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 177 E C 2.054 178.523 176.600 -0.219 0.000 0.994 177 E CA 1.656 57.926 56.400 -0.217 0.000 0.801 177 E CB -0.170 29.346 29.700 -0.307 0.000 0.743 177 E HN 0.582 nan 8.360 nan 0.000 0.453 178 F N -0.544 119.299 119.950 -0.179 0.000 2.206 178 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 178 F C 2.176 177.963 175.800 -0.021 0.000 1.090 178 F CA 1.271 59.195 58.000 -0.127 0.000 1.323 178 F CB -0.542 38.357 39.000 -0.169 0.000 1.028 178 F HN 0.163 nan 8.300 nan 0.000 0.492 179 Y N 0.624 120.969 120.300 0.075 0.000 2.151 179 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 179 Y C 2.212 178.140 175.900 0.047 0.000 1.166 179 Y CA 1.538 59.684 58.100 0.076 0.000 1.163 179 Y CB -0.558 37.961 38.460 0.099 0.000 0.974 179 Y HN -0.027 nan 8.280 nan 0.000 0.511 180 A N -0.534 122.303 122.820 0.028 0.000 2.218 180 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 180 A C 1.073 178.614 177.584 -0.071 0.000 1.168 180 A CA 0.740 52.738 52.037 -0.065 0.000 0.804 180 A CB -0.383 18.654 19.000 0.062 0.000 0.834 180 A HN 0.604 nan 8.150 nan 0.000 0.482 181 N N -0.761 117.896 118.700 -0.071 0.000 2.754 181 N HA -0.131 4.608 4.740 -0.000 0.000 0.248 181 N C -0.415 175.038 175.510 -0.094 0.000 1.093 181 N CA 0.767 53.769 53.050 -0.079 0.000 0.699 181 N CB -1.232 37.223 38.487 -0.053 0.000 1.016 181 N HN 0.563 nan 8.380 nan 0.000 0.552 182 K N 1.296 121.623 120.400 -0.122 0.000 2.222 182 K HA 0.147 4.467 4.320 -0.000 0.000 0.243 182 K C -0.022 176.484 176.600 -0.156 0.000 1.160 182 K CA -0.274 55.952 56.287 -0.102 0.000 1.090 182 K CB -0.445 32.008 32.500 -0.078 0.000 1.694 182 K HN 0.246 nan 8.250 nan 0.000 0.361 183 N N 2.485 121.100 118.700 -0.142 0.000 2.667 183 N HA -0.144 4.596 4.740 -0.000 0.000 0.263 183 N C -2.613 172.735 175.510 -0.270 0.000 1.038 183 N CA 0.011 52.968 53.050 -0.155 0.000 0.749 183 N CB -0.321 38.104 38.487 -0.102 0.000 0.892 183 N HN 0.338 nan 8.380 nan 0.000 0.546 184 P HA 0.255 nan 4.420 nan 0.000 0.277 184 P C -0.515 176.358 177.300 -0.712 0.000 1.240 184 P CA 0.242 62.831 63.100 -0.852 0.000 0.798 184 P CB 0.856 31.505 31.700 -1.752 0.000 0.979 185 D N -0.943 119.065 120.400 -0.653 0.000 2.768 185 D HA 0.305 4.945 4.640 -0.000 0.000 0.327 185 D C -1.138 175.037 176.300 -0.209 0.000 1.302 185 D CA -0.615 53.250 54.000 -0.225 0.000 0.897 185 D CB 0.016 40.783 40.800 -0.056 0.000 1.420 185 D HN 0.217 nan 8.370 nan 0.000 0.494 186 W N 0.206 121.584 121.300 0.130 0.000 3.015 186 W HA 0.324 4.984 4.660 -0.000 0.000 0.429 186 W C -0.215 176.331 176.519 0.045 0.000 0.976 186 W CA -0.385 57.042 57.345 0.137 0.000 2.086 186 W CB 0.542 30.107 29.460 0.174 0.000 1.125 186 W HN 0.051 nan 8.180 nan 0.000 0.721 187 E N 0.769 121.054 120.200 0.142 0.000 2.212 187 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 187 E C -0.212 176.408 176.600 0.035 0.000 0.956 187 E CA -0.826 55.634 56.400 0.099 0.000 0.825 187 E CB 2.333 32.084 29.700 0.084 0.000 1.167 187 E HN -0.190 nan 8.360 nan 0.000 0.400 188 I N 0.851 121.434 120.570 0.021 0.000 2.330 188 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 188 I C 1.186 177.267 176.117 -0.060 0.000 1.001 188 I CA -0.080 61.211 61.300 -0.015 0.000 1.193 188 I CB 0.279 38.278 38.000 -0.001 0.000 1.345 188 I HN 0.821 nan 8.210 nan 0.000 0.461 189 G N 5.481 114.266 108.800 -0.025 0.000 2.143 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 189 G C 0.991 175.929 174.900 0.063 0.000 0.981 189 G CA 0.483 45.599 45.100 0.027 0.000 0.665 189 G HN 0.722 nan 8.290 nan 0.000 0.528 190 E N 0.781 120.998 120.200 0.028 0.000 2.160 190 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 190 E C 1.290 177.937 176.600 0.078 0.000 0.991 190 E CA 1.650 58.088 56.400 0.062 0.000 0.810 190 E CB -0.395 29.326 29.700 0.035 0.000 0.742 190 E HN 0.415 nan 8.360 nan 0.000 0.466 191 D N 0.753 121.187 120.400 0.057 0.000 2.317 191 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 191 D C 1.754 178.111 176.300 0.095 0.000 0.966 191 D CA 1.414 55.446 54.000 0.053 0.000 0.876 191 D CB 0.546 41.358 40.800 0.020 0.000 0.927 191 D HN 0.346 nan 8.370 nan 0.000 0.519 192 V N -2.986 117.028 119.914 0.166 0.000 3.398 192 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 192 V C -0.022 176.252 176.094 0.300 0.000 1.496 192 V CA -0.715 61.726 62.300 0.236 0.000 1.044 192 V CB -0.673 31.324 31.823 0.290 0.000 0.880 192 V HN -0.125 nan 8.190 nan 0.000 0.443 193 Y N 3.494 123.793 120.300 -0.000 0.000 2.313 193 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 193 Y C 1.226 176.980 175.900 -0.243 0.000 1.071 193 Y CA 0.106 58.023 58.100 -0.305 0.000 1.169 193 Y CB 0.917 39.205 38.460 -0.286 0.000 1.192 193 Y HN 0.609 nan 8.280 nan 0.000 0.487 194 T N 5.223 119.224 114.554 -0.921 0.000 3.044 194 T HA -0.142 4.208 4.350 -0.000 0.000 0.450 194 T C -1.938 172.588 174.700 -0.290 0.000 0.774 194 T CA 0.111 61.833 62.100 -0.629 0.000 2.290 194 T CB -1.201 67.209 68.868 -0.764 0.000 1.648 194 T HN 0.643 nan 8.240 nan 0.000 0.569 195 P HA -0.111 nan 4.420 nan 0.000 0.217 195 P C 1.908 179.164 177.300 -0.073 0.000 1.151 195 P CA 1.744 64.794 63.100 -0.082 0.000 0.849 195 P CB -0.538 31.137 31.700 -0.042 0.000 0.787 196 G N -0.644 108.099 108.800 -0.096 0.000 2.421 196 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 196 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 196 G C 0.721 175.579 174.900 -0.069 0.000 1.143 196 G CA 0.116 45.173 45.100 -0.072 0.000 0.784 196 G HN 0.260 nan 8.290 nan 0.000 0.541 197 I N 1.691 122.202 120.570 -0.098 0.000 2.321 197 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 197 I C -0.265 175.828 176.117 -0.041 0.000 0.998 197 I CA -0.436 60.823 61.300 -0.069 0.000 1.227 197 I CB 1.863 39.809 38.000 -0.089 0.000 1.368 197 I HN -0.131 nan 8.210 nan 0.000 0.466 198 S N 3.738 119.429 115.700 -0.014 0.000 2.610 198 S HA 0.536 5.006 4.470 -0.000 0.000 0.273 198 S C 1.093 175.708 174.600 0.026 0.000 1.274 198 S CA 0.288 58.491 58.200 0.004 0.000 1.023 198 S CB 1.508 64.711 63.200 0.004 0.000 0.962 198 S HN 1.079 nan 8.310 nan 0.000 0.523 199 G N 1.670 110.493 108.800 0.040 0.000 2.205 199 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.261 199 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.261 199 G C -0.104 174.860 174.900 0.107 0.000 0.980 199 G CA 0.432 45.568 45.100 0.060 0.000 0.632 199 G HN 0.790 nan 8.290 nan 0.000 0.533 200 D N 0.308 120.785 120.400 0.129 0.000 2.539 200 D HA 0.788 5.428 4.640 -0.000 0.000 0.276 200 D C 0.562 176.983 176.300 0.201 0.000 1.206 200 D CA 0.215 54.351 54.000 0.225 0.000 1.081 200 D CB 1.113 42.052 40.800 0.232 0.000 1.142 200 D HN 1.181 nan 8.370 nan 0.000 0.595 201 S N -2.161 113.603 115.700 0.107 0.000 2.655 201 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 201 S C 0.171 174.294 174.600 -0.796 0.000 1.149 201 S CA -0.754 57.361 58.200 -0.143 0.000 0.818 201 S CB 0.657 63.831 63.200 -0.043 0.000 1.130 201 S HN 0.305 nan 8.310 nan 0.000 0.476 202 L N 0.790 121.478 121.223 -0.890 0.000 2.044 202 L HA 0.454 4.794 4.340 -0.000 0.000 0.205 202 L C 0.925 177.400 176.870 -0.659 0.000 1.075 202 L CA 1.619 55.867 54.840 -0.987 0.000 0.747 202 L CB -0.517 41.182 42.059 -0.600 0.000 0.903 202 L HN 0.734 nan 8.230 nan 0.000 0.435 203 R N -1.984 118.315 120.500 -0.335 0.000 2.774 203 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 203 R C -1.235 175.152 176.300 0.146 0.000 1.000 203 R CA -0.513 55.571 56.100 -0.027 0.000 0.906 203 R CB 1.925 32.241 30.300 0.027 0.000 1.227 203 R HN -0.030 nan 8.270 nan 0.000 0.468 204 S N 1.274 117.134 115.700 0.267 0.000 2.502 204 S HA 0.338 4.808 4.470 -0.000 0.000 0.304 204 S C 0.577 175.225 174.600 0.080 0.000 1.097 204 S CA -0.608 57.699 58.200 0.178 0.000 1.045 204 S CB 1.279 64.548 63.200 0.114 0.000 1.019 204 S HN 0.655 nan 8.310 nan 0.000 0.481 205 M N 2.945 122.596 119.600 0.085 0.000 2.394 205 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 205 M C 2.214 178.395 176.300 -0.200 0.000 1.098 205 M CA 0.838 56.169 55.300 0.052 0.000 1.149 205 M CB -0.269 32.487 32.600 0.261 0.000 1.369 205 M HN 0.795 nan 8.290 nan 0.000 0.450 206 S N -0.629 114.839 115.700 -0.387 0.000 2.387 206 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 206 S C 0.738 174.950 174.600 -0.647 0.000 1.026 206 S CA 1.018 58.566 58.200 -1.085 0.000 0.972 206 S CB -0.074 62.502 63.200 -1.041 0.000 0.814 206 S HN 0.386 nan 8.310 nan 0.000 0.477 207 D N 1.226 121.428 120.400 -0.330 0.000 2.621 207 D HA 0.388 5.027 4.640 -0.000 0.000 0.274 207 D C -2.398 173.822 176.300 -0.132 0.000 1.215 207 D CA -2.199 51.670 54.000 -0.218 0.000 0.810 207 D CB 1.306 41.984 40.800 -0.203 0.000 1.248 207 D HN -0.040 nan 8.370 nan 0.000 0.517 208 P HA -0.132 nan 4.420 nan 0.000 0.217 208 P C 1.222 178.528 177.300 0.009 0.000 1.148 208 P CA 1.037 64.145 63.100 0.013 0.000 0.828 208 P CB 0.226 31.954 31.700 0.047 0.000 0.783 209 A N -0.078 122.738 122.820 -0.008 0.000 2.121 209 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 209 A C 2.273 179.804 177.584 -0.087 0.000 1.154 209 A CA 1.470 53.507 52.037 -0.001 0.000 0.679 209 A CB -1.186 17.835 19.000 0.035 0.000 0.795 209 A HN 0.170 nan 8.150 nan 0.000 0.458 210 K N -1.349 118.919 120.400 -0.219 0.000 2.113 210 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 210 K C 0.432 176.704 176.600 -0.546 0.000 1.047 210 K CA 1.779 57.799 56.287 -0.445 0.000 0.928 210 K CB -0.247 31.855 32.500 -0.664 0.000 0.716 210 K HN 0.553 nan 8.250 nan 0.000 0.446 211 Y N -0.752 119.550 120.300 0.004 0.000 2.636 211 Y HA 0.307 4.857 4.550 0.000 0.000 0.260 211 Y C 0.997 176.903 175.900 0.010 0.000 1.177 211 Y CA -0.198 57.905 58.100 0.004 0.000 1.209 211 Y CB 0.968 39.422 38.460 -0.010 0.000 1.166 211 Y HN 0.278 nan 8.280 nan 0.000 0.531 212 G N -0.104 108.750 108.800 0.091 0.000 2.143 212 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 212 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 212 G C -0.306 174.645 174.900 0.085 0.000 0.981 212 G CA 0.034 45.182 45.100 0.079 0.000 0.665 212 G HN 0.268 nan 8.290 nan 0.000 0.528 213 D N 1.401 121.863 120.400 0.102 0.000 2.225 213 D HA 0.460 5.100 4.640 -0.000 0.000 0.249 213 D C -1.956 174.412 176.300 0.114 0.000 1.052 213 D CA -1.220 52.843 54.000 0.104 0.000 0.909 213 D CB 1.463 42.333 40.800 0.116 0.000 1.186 213 D HN 0.141 nan 8.370 nan 0.000 0.431 214 P HA 0.056 nan 4.420 nan 0.000 0.269 214 P C -0.111 177.300 177.300 0.186 0.000 1.209 214 P CA -0.079 63.119 63.100 0.163 0.000 0.776 214 P CB 0.699 32.500 31.700 0.168 0.000 0.876 215 D N -0.786 119.770 120.400 0.260 0.000 2.563 215 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 215 D C -0.020 176.581 176.300 0.502 0.000 1.282 215 D CA 0.068 54.258 54.000 0.316 0.000 0.816 215 D CB -0.268 40.731 40.800 0.331 0.000 1.066 215 D HN 0.409 nan 8.370 nan 0.000 0.501 216 H N -0.697 118.528 119.070 0.259 0.000 3.085 216 H HA 0.065 4.621 4.556 -0.000 0.000 0.356 216 H C -0.808 174.622 175.328 0.170 0.000 1.178 216 H CA -0.548 55.595 56.048 0.158 0.000 1.214 216 H CB 1.241 30.888 29.762 -0.191 0.000 1.881 216 H HN -0.178 nan 8.280 nan 0.000 0.538 217 Y N 3.213 123.311 120.300 -0.336 0.000 2.256 217 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 217 Y C 2.466 178.423 175.900 0.095 0.000 1.155 217 Y CA 2.501 60.576 58.100 -0.042 0.000 1.203 217 Y CB 0.063 38.480 38.460 -0.072 0.000 0.980 217 Y HN 0.585 nan 8.280 nan 0.000 0.530 218 S N -0.900 114.999 115.700 0.333 0.000 2.474 218 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 218 S C 1.454 176.083 174.600 0.048 0.000 0.997 218 S CA 1.048 59.352 58.200 0.174 0.000 0.949 218 S CB -0.349 62.966 63.200 0.191 0.000 0.766 218 S HN 0.501 nan 8.310 nan 0.000 0.517 219 K N 1.386 121.837 120.400 0.086 0.000 2.397 219 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 219 K C 0.427 177.052 176.600 0.043 0.000 1.022 219 K CA -0.391 55.935 56.287 0.065 0.000 1.141 219 K CB 0.343 32.915 32.500 0.120 0.000 0.857 219 K HN 0.562 nan 8.250 nan 0.000 0.514 220 R N 0.400 120.867 120.500 -0.055 0.000 2.734 220 R HA -0.009 4.331 4.340 -0.000 0.000 0.266 220 R C -0.587 175.718 176.300 0.008 0.000 1.044 220 R CA -0.321 55.749 56.100 -0.049 0.000 1.128 220 R CB 0.126 30.275 30.300 -0.252 0.000 1.010 220 R HN -0.063 nan 8.270 nan 0.000 0.461 221 Y N 1.921 122.188 120.300 -0.055 0.000 2.316 221 Y HA 0.109 4.659 4.550 -0.000 0.000 0.331 221 Y C 0.748 176.608 175.900 -0.067 0.000 1.083 221 Y CA 0.314 58.390 58.100 -0.040 0.000 1.206 221 Y CB 1.433 39.891 38.460 -0.004 0.000 1.195 221 Y HN 0.864 nan 8.280 nan 0.000 0.497 222 T N 1.363 115.476 114.554 -0.735 0.000 3.040 222 T HA 0.385 4.734 4.350 -0.000 0.000 0.266 222 T C 0.826 175.140 174.700 -0.643 0.000 1.005 222 T CA 0.188 61.966 62.100 -0.536 0.000 0.906 222 T CB -0.361 68.318 68.868 -0.314 0.000 1.082 222 T HN 0.734 nan 8.240 nan 0.000 0.531 223 G N 1.502 109.559 108.800 -1.237 0.000 2.504 223 G HA2 0.396 4.356 3.960 -0.000 0.000 0.257 223 G HA3 0.396 4.356 3.960 -0.000 0.000 0.257 223 G C 0.999 175.771 174.900 -0.214 0.000 1.451 223 G CA 0.410 45.120 45.100 -0.651 0.000 1.059 223 G HN 0.392 nan 8.290 nan 0.000 0.550 224 T N -3.221 111.375 114.554 0.070 0.000 2.971 224 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 224 T C 1.027 175.841 174.700 0.190 0.000 1.022 224 T CA 0.052 62.221 62.100 0.115 0.000 0.980 224 T CB -0.005 68.896 68.868 0.054 0.000 1.044 224 T HN 0.399 nan 8.240 nan 0.000 0.501 225 Q N 1.392 121.357 119.800 0.275 0.000 2.479 225 Q HA 0.089 4.429 4.340 -0.000 0.000 0.267 225 Q C -0.138 175.942 176.000 0.134 0.000 1.071 225 Q CA 0.707 56.606 55.803 0.160 0.000 0.935 225 Q CB 0.164 28.961 28.738 0.100 0.000 1.295 225 Q HN 0.444 nan 8.270 nan 0.000 0.476 226 D N 1.594 122.045 120.400 0.083 0.000 2.699 226 D HA -0.243 4.397 4.640 -0.000 0.000 0.239 226 D C -0.863 175.491 176.300 0.090 0.000 1.136 226 D CA 1.303 55.361 54.000 0.095 0.000 0.668 226 D CB -1.637 39.204 40.800 0.068 0.000 1.060 226 D HN 0.894 nan 8.370 nan 0.000 0.429 227 N N -0.871 117.880 118.700 0.085 0.000 2.721 227 N HA -0.195 4.544 4.740 -0.000 0.000 0.249 227 N C 0.832 176.369 175.510 0.044 0.000 1.072 227 N CA 1.610 54.691 53.050 0.052 0.000 0.710 227 N CB -1.071 37.419 38.487 0.006 0.000 0.993 227 N HN 0.956 nan 8.380 nan 0.000 0.547 228 G N -1.833 107.039 108.800 0.119 0.000 2.142 228 G HA2 0.095 4.054 3.960 -0.000 0.000 0.225 228 G HA3 0.095 4.054 3.960 -0.000 0.000 0.225 228 G C 0.748 175.782 174.900 0.222 0.000 1.015 228 G CA 0.445 45.635 45.100 0.149 0.000 0.716 228 G HN 1.484 nan 8.290 nan 0.000 0.508 229 G N -1.969 106.960 108.800 0.215 0.000 2.225 229 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.264 229 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.264 229 G C 1.760 176.697 174.900 0.062 0.000 1.060 229 G CA 1.492 46.667 45.100 0.124 0.000 0.833 229 G HN 2.188 nan 8.290 nan 0.000 0.498 230 V N -3.309 116.581 119.914 -0.041 0.000 2.490 230 V HA -0.138 3.981 4.120 -0.000 0.000 0.250 230 V C 2.031 178.025 176.094 -0.167 0.000 1.061 230 V CA 2.611 64.800 62.300 -0.184 0.000 1.064 230 V CB -0.654 30.841 31.823 -0.546 0.000 0.670 230 V HN 0.531 nan 8.190 nan 0.000 0.461 231 H N -0.663 118.419 119.070 0.021 0.000 2.548 231 H HA 0.395 4.951 4.556 -0.000 0.000 0.265 231 H C 1.821 177.179 175.328 0.049 0.000 0.969 231 H CA 1.217 57.303 56.048 0.063 0.000 1.155 231 H CB 0.124 29.921 29.762 0.059 0.000 1.394 231 H HN 0.450 nan 8.280 nan 0.000 0.570 232 I N -0.346 120.295 120.570 0.119 0.000 2.681 232 I HA -0.099 4.071 4.170 -0.000 0.000 0.247 232 I C 1.438 177.636 176.117 0.135 0.000 1.091 232 I CA 0.273 61.624 61.300 0.085 0.000 1.442 232 I CB 0.079 38.065 38.000 -0.024 0.000 1.219 232 I HN 0.113 nan 8.210 nan 0.000 0.451 233 N N 1.081 119.884 118.700 0.170 0.000 2.520 233 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 233 N C 1.882 177.573 175.510 0.302 0.000 1.068 233 N CA 1.343 54.549 53.050 0.260 0.000 0.911 233 N CB -0.272 38.386 38.487 0.284 0.000 0.961 233 N HN 0.363 nan 8.380 nan 0.000 0.446 234 S N -0.601 115.222 115.700 0.204 0.000 2.442 234 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 234 S C 2.115 176.779 174.600 0.108 0.000 1.007 234 S CA 0.978 59.269 58.200 0.152 0.000 0.965 234 S CB -0.823 62.447 63.200 0.118 0.000 0.773 234 S HN 0.324 nan 8.310 nan 0.000 0.504 235 G N 2.095 110.971 108.800 0.126 0.000 2.450 235 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.220 235 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.220 235 G C 1.315 176.255 174.900 0.065 0.000 1.130 235 G CA 0.987 46.143 45.100 0.094 0.000 0.760 235 G HN 0.602 nan 8.290 nan 0.000 0.557 236 I N 0.676 121.310 120.570 0.107 0.000 2.252 236 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 236 I C 2.428 178.498 176.117 -0.079 0.000 1.102 236 I CA 0.560 61.908 61.300 0.081 0.000 1.385 236 I CB -0.117 38.031 38.000 0.247 0.000 1.064 236 I HN 0.071 nan 8.210 nan 0.000 0.414 237 I N 0.726 121.201 120.570 -0.157 0.000 2.353 237 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 237 I C 2.159 178.176 176.117 -0.168 0.000 1.119 237 I CA 1.319 62.485 61.300 -0.223 0.000 1.417 237 I CB -1.594 36.269 38.000 -0.228 0.000 1.078 237 I HN 0.291 nan 8.210 nan 0.000 0.421 238 N N 1.469 120.114 118.700 -0.091 0.000 2.069 238 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 238 N C 1.839 177.300 175.510 -0.081 0.000 1.031 238 N CA 1.272 54.284 53.050 -0.063 0.000 0.852 238 N CB -0.324 38.170 38.487 0.013 0.000 1.018 238 N HN 0.259 nan 8.380 nan 0.000 0.423 239 K N 1.255 121.595 120.400 -0.100 0.000 2.032 239 K HA 0.025 4.345 4.320 -0.000 0.000 0.209 239 K C 1.837 178.329 176.600 -0.179 0.000 1.048 239 K CA 1.433 57.634 56.287 -0.144 0.000 0.927 239 K CB -0.700 31.691 32.500 -0.181 0.000 0.712 239 K HN 0.111 nan 8.250 nan 0.000 0.441 240 A N 0.651 123.319 122.820 -0.253 0.000 1.892 240 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 240 A C 2.420 179.824 177.584 -0.302 0.000 1.188 240 A CA 2.536 54.342 52.037 -0.384 0.000 0.631 240 A CB -1.320 17.224 19.000 -0.759 0.000 0.822 240 A HN 0.475 nan 8.150 nan 0.000 0.447 241 A N -1.724 120.937 122.820 -0.264 0.000 1.933 241 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 241 A C 2.151 179.584 177.584 -0.252 0.000 1.175 241 A CA 1.730 53.608 52.037 -0.265 0.000 0.628 241 A CB -0.817 17.924 19.000 -0.431 0.000 0.814 241 A HN 0.834 nan 8.150 nan 0.000 0.444 242 Y N 0.467 120.536 120.300 -0.385 0.000 2.181 242 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 242 Y C 1.886 177.460 175.900 -0.543 0.000 1.146 242 Y CA 1.846 59.538 58.100 -0.681 0.000 1.164 242 Y CB -0.289 37.798 38.460 -0.622 0.000 0.982 242 Y HN 0.214 nan 8.280 nan 0.000 0.515 243 L N -0.377 120.601 121.223 -0.408 0.000 2.056 243 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 243 L C 2.458 179.127 176.870 -0.336 0.000 1.078 243 L CA 1.453 56.069 54.840 -0.373 0.000 0.749 243 L CB -0.567 41.379 42.059 -0.187 0.000 0.901 243 L HN 0.260 nan 8.230 nan 0.000 0.433 244 I N -0.919 119.505 120.570 -0.243 0.000 2.208 244 I HA -0.355 3.814 4.170 -0.000 0.000 0.245 244 I C 2.832 178.838 176.117 -0.186 0.000 1.097 244 I CA 1.583 62.800 61.300 -0.139 0.000 1.363 244 I CB -0.269 37.731 38.000 0.001 0.000 1.051 244 I HN 0.236 nan 8.210 nan 0.000 0.413 245 S N -0.212 115.316 115.700 -0.286 0.000 2.345 245 S HA -0.143 4.327 4.470 -0.000 0.000 0.219 245 S C 1.962 176.340 174.600 -0.370 0.000 1.031 245 S CA 1.113 59.149 58.200 -0.272 0.000 0.984 245 S CB 0.041 63.113 63.200 -0.214 0.000 0.874 245 S HN 0.361 nan 8.310 nan 0.000 0.451 246 Q N 0.162 119.564 119.800 -0.663 0.000 2.391 246 Q HA 0.326 4.666 4.340 -0.000 0.000 0.211 246 Q C 1.249 176.982 176.000 -0.445 0.000 0.908 246 Q CA 0.682 56.103 55.803 -0.637 0.000 0.920 246 Q CB 0.063 28.135 28.738 -1.110 0.000 1.056 246 Q HN 0.634 nan 8.270 nan 0.000 0.523 247 G N -0.219 108.330 108.800 -0.418 0.000 2.756 247 G HA2 0.195 4.155 3.960 -0.000 0.000 0.678 247 G HA3 0.195 4.155 3.960 -0.000 0.000 0.678 247 G C -0.019 174.759 174.900 -0.202 0.000 1.349 247 G CA -0.113 44.842 45.100 -0.242 0.000 0.847 247 G HN 0.719 nan 8.290 nan 0.000 0.548 248 G N -2.285 106.456 108.800 -0.098 0.000 2.368 248 G HA2 0.628 4.588 3.960 -0.000 0.000 0.302 248 G HA3 0.628 4.588 3.960 -0.000 0.000 0.302 248 G C -0.732 174.172 174.900 0.006 0.000 1.329 248 G CA 0.541 45.621 45.100 -0.034 0.000 0.935 248 G HN 1.756 nan 8.290 nan 0.000 0.590 249 T N 0.391 114.964 114.554 0.032 0.000 2.786 249 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 249 T C -0.992 173.768 174.700 0.100 0.000 0.992 249 T CA -0.208 61.923 62.100 0.052 0.000 0.954 249 T CB 1.225 70.106 68.868 0.021 0.000 0.934 249 T HN 0.827 nan 8.240 nan 0.000 0.440 250 H N 1.828 120.903 119.070 0.008 0.000 2.744 250 H HA 0.352 4.908 4.556 -0.000 0.000 0.339 250 H C -0.775 174.614 175.328 0.101 0.000 1.004 250 H CA -0.918 55.130 56.048 -0.002 0.000 1.257 250 H CB 0.258 30.058 29.762 0.063 0.000 1.552 250 H HN 0.688 nan 8.280 nan 0.000 0.522 251 Y N 3.169 123.276 120.300 -0.322 0.000 3.225 251 Y HA -0.264 4.286 4.550 -0.000 0.000 0.211 251 Y C 1.680 177.525 175.900 -0.091 0.000 1.223 251 Y CA 1.667 59.622 58.100 -0.241 0.000 1.284 251 Y CB -1.559 36.724 38.460 -0.294 0.000 1.367 251 Y HN 1.117 nan 8.280 nan 0.000 0.566 252 G N -2.249 106.564 108.800 0.022 0.000 2.205 252 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 252 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 252 G C -0.048 174.884 174.900 0.054 0.000 0.980 252 G CA 0.008 45.129 45.100 0.035 0.000 0.632 252 G HN 0.656 nan 8.290 nan 0.000 0.533 253 V N 1.563 121.529 119.914 0.086 0.000 2.394 253 V HA 0.638 4.758 4.120 -0.000 0.000 0.282 253 V C 0.510 176.649 176.094 0.075 0.000 1.031 253 V CA -0.212 62.140 62.300 0.087 0.000 0.881 253 V CB 1.691 33.585 31.823 0.118 0.000 0.982 253 V HN 0.300 nan 8.190 nan 0.000 0.451 254 S N 3.748 119.475 115.700 0.046 0.000 2.508 254 S HA 0.674 5.144 4.470 -0.000 0.000 0.284 254 S C -0.334 174.275 174.600 0.016 0.000 1.192 254 S CA -0.507 57.710 58.200 0.027 0.000 1.070 254 S CB 1.586 64.793 63.200 0.013 0.000 1.004 254 S HN 0.493 nan 8.310 nan 0.000 0.493 255 V N 3.554 123.467 119.914 -0.003 0.000 2.531 255 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 255 V C -0.297 175.765 176.094 -0.053 0.000 1.034 255 V CA -0.846 61.439 62.300 -0.026 0.000 0.865 255 V CB 1.821 33.618 31.823 -0.043 0.000 0.995 255 V HN 0.656 nan 8.190 nan 0.000 0.424 256 V N 3.684 123.567 119.914 -0.051 0.000 2.461 256 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 256 V C 1.141 177.179 176.094 -0.093 0.000 1.047 256 V CA -0.041 62.220 62.300 -0.066 0.000 0.955 256 V CB 1.315 33.108 31.823 -0.051 0.000 0.988 256 V HN 1.011 nan 8.190 nan 0.000 0.471 257 G N 3.886 112.613 108.800 -0.122 0.000 2.441 257 G HA2 0.400 4.360 3.960 -0.000 0.000 0.243 257 G HA3 0.400 4.360 3.960 -0.000 0.000 0.243 257 G C 0.570 175.397 174.900 -0.122 0.000 1.281 257 G CA -0.283 44.724 45.100 -0.156 0.000 0.854 257 G HN 0.996 nan 8.290 nan 0.000 0.560 258 I N -0.320 120.179 120.570 -0.119 0.000 4.154 258 I HA 0.551 4.721 4.170 -0.000 0.000 0.334 258 I C 0.778 176.839 176.117 -0.094 0.000 1.371 258 I CA 0.023 61.256 61.300 -0.111 0.000 1.110 258 I CB -0.077 37.845 38.000 -0.131 0.000 1.085 258 I HN 0.925 nan 8.210 nan 0.000 0.398 259 G N 1.967 110.712 108.800 -0.092 0.000 2.662 259 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.686 259 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.686 259 G C 0.073 174.953 174.900 -0.033 0.000 1.271 259 G CA -0.291 44.768 45.100 -0.067 0.000 0.816 259 G HN 0.303 nan 8.290 nan 0.000 0.608 260 R N 0.032 120.511 120.500 -0.035 0.000 2.081 260 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 260 R C 2.050 178.369 176.300 0.033 0.000 1.131 260 R CA 1.845 57.934 56.100 -0.019 0.000 0.960 260 R CB -0.229 29.976 30.300 -0.159 0.000 0.856 260 R HN 0.630 nan 8.270 nan 0.000 0.436 261 D N 0.833 121.253 120.400 0.032 0.000 2.104 261 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 261 D C 1.710 178.089 176.300 0.132 0.000 0.994 261 D CA 1.391 55.438 54.000 0.078 0.000 0.830 261 D CB -0.079 40.753 40.800 0.053 0.000 0.959 261 D HN 0.233 nan 8.370 nan 0.000 0.452 262 K N 0.148 120.611 120.400 0.104 0.000 2.097 262 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 262 K C 2.127 178.858 176.600 0.218 0.000 1.050 262 K CA 0.206 56.587 56.287 0.157 0.000 0.938 262 K CB -0.178 32.322 32.500 -0.001 0.000 0.718 262 K HN 0.018 nan 8.250 nan 0.000 0.442 263 L N 1.186 122.510 121.223 0.168 0.000 1.990 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 263 L C 2.142 179.219 176.870 0.345 0.000 1.072 263 L CA 2.288 57.272 54.840 0.240 0.000 0.755 263 L CB -1.079 41.049 42.059 0.114 0.000 0.889 263 L HN 0.198 nan 8.230 nan 0.000 0.432 264 G N -1.021 107.943 108.800 0.273 0.000 2.418 264 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G C 1.691 176.967 174.900 0.626 0.000 1.158 264 G CA 1.002 46.361 45.100 0.432 0.000 0.771 264 G HN 0.430 nan 8.290 nan 0.000 0.545 265 K N -0.149 120.538 120.400 0.479 0.000 2.057 265 K HA 0.075 4.395 4.320 -0.000 0.000 0.207 265 K C 2.411 179.256 176.600 0.408 0.000 1.049 265 K CA 0.898 57.451 56.287 0.444 0.000 0.931 265 K CB -0.230 32.465 32.500 0.326 0.000 0.714 265 K HN 0.327 nan 8.250 nan 0.000 0.440 266 I N -0.318 120.479 120.570 0.379 0.000 2.252 266 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 266 I C 1.741 177.965 176.117 0.178 0.000 1.102 266 I CA 1.203 62.659 61.300 0.259 0.000 1.385 266 I CB -0.119 38.015 38.000 0.223 0.000 1.064 266 I HN 0.055 nan 8.210 nan 0.000 0.414 267 F N -0.511 119.606 119.950 0.278 0.000 2.234 267 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 267 F C 2.401 178.413 175.800 0.353 0.000 1.087 267 F CA 1.415 59.591 58.000 0.292 0.000 1.340 267 F CB -0.662 38.472 39.000 0.224 0.000 1.031 267 F HN 0.039 nan 8.300 nan 0.000 0.500 268 Y N 0.752 121.327 120.300 0.459 0.000 2.242 268 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 268 Y C 2.682 178.619 175.900 0.062 0.000 1.137 268 Y CA 1.659 59.850 58.100 0.151 0.000 1.181 268 Y CB -0.358 38.002 38.460 -0.167 0.000 0.989 268 Y HN -0.080 nan 8.280 nan 0.000 0.527 269 R N 0.172 120.764 120.500 0.152 0.000 2.075 269 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 269 R C 2.379 178.665 176.300 -0.024 0.000 1.126 269 R CA 1.285 57.406 56.100 0.034 0.000 0.963 269 R CB -0.557 29.816 30.300 0.122 0.000 0.858 269 R HN 0.403 nan 8.270 nan 0.000 0.435 270 A N 1.264 124.116 122.820 0.053 0.000 1.883 270 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 270 A C 2.059 179.653 177.584 0.015 0.000 1.186 270 A CA 1.482 53.572 52.037 0.089 0.000 0.624 270 A CB -0.751 18.218 19.000 -0.052 0.000 0.822 270 A HN 0.409 nan 8.150 nan 0.000 0.444 271 L N 0.434 121.639 121.223 -0.030 0.000 2.012 271 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 271 L C 2.640 179.399 176.870 -0.186 0.000 1.073 271 L CA 3.135 57.930 54.840 -0.075 0.000 0.748 271 L CB -0.838 41.163 42.059 -0.097 0.000 0.891 271 L HN 0.569 nan 8.230 nan 0.000 0.431 272 T N -4.539 109.809 114.554 -0.343 0.000 3.054 272 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 272 T C 1.609 176.141 174.700 -0.280 0.000 1.092 272 T CA 0.631 62.516 62.100 -0.357 0.000 1.121 272 T CB -0.065 68.477 68.868 -0.543 0.000 0.912 272 T HN 0.456 nan 8.240 nan 0.000 0.489 273 Q N -0.893 118.710 119.800 -0.328 0.000 2.423 273 Q HA 0.216 4.556 4.340 -0.000 0.000 0.231 273 Q C 0.877 176.563 176.000 -0.525 0.000 0.894 273 Q CA 0.594 56.090 55.803 -0.512 0.000 0.938 273 Q CB 0.375 28.599 28.738 -0.856 0.000 1.079 273 Q HN 0.618 nan 8.270 nan 0.000 0.552 274 Y N -0.083 120.173 120.300 -0.072 0.000 2.512 274 Y HA 0.283 4.833 4.550 -0.000 0.000 0.268 274 Y C 0.935 176.806 175.900 -0.049 0.000 1.102 274 Y CA -0.343 57.721 58.100 -0.060 0.000 1.261 274 Y CB 0.747 39.164 38.460 -0.072 0.000 1.250 274 Y HN -0.117 nan 8.280 nan 0.000 0.506 275 L N 1.213 122.494 121.223 0.096 0.000 2.436 275 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 275 L C 0.664 177.558 176.870 0.039 0.000 1.168 275 L CA -0.143 54.735 54.840 0.064 0.000 0.815 275 L CB 0.887 42.981 42.059 0.059 0.000 1.109 275 L HN 0.140 nan 8.230 nan 0.000 0.462 276 T N -2.002 112.578 114.554 0.043 0.000 2.888 276 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 276 T C -2.276 172.449 174.700 0.041 0.000 1.063 276 T CA -1.881 60.239 62.100 0.032 0.000 1.010 276 T CB 1.924 70.809 68.868 0.029 0.000 1.214 276 T HN 0.224 nan 8.240 nan 0.000 0.533 277 P HA -0.022 nan 4.420 nan 0.000 0.219 277 P C 1.211 178.544 177.300 0.054 0.000 1.146 277 P CA 1.339 64.465 63.100 0.044 0.000 0.808 277 P CB -0.180 31.538 31.700 0.031 0.000 0.779 278 T N -5.959 108.623 114.554 0.046 0.000 3.134 278 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 278 T C 0.601 175.334 174.700 0.055 0.000 1.027 278 T CA -0.368 61.760 62.100 0.047 0.000 0.913 278 T CB -0.673 68.214 68.868 0.032 0.000 1.046 278 T HN -0.185 nan 8.240 nan 0.000 0.553 279 S N 3.935 119.675 115.700 0.066 0.000 2.558 279 S HA 0.273 4.743 4.470 -0.000 0.000 0.288 279 S C 0.589 175.255 174.600 0.111 0.000 1.318 279 S CA -0.474 57.771 58.200 0.075 0.000 1.056 279 S CB 0.103 63.351 63.200 0.080 0.000 0.853 279 S HN 0.874 nan 8.310 nan 0.000 0.505 280 N N 0.934 119.700 118.700 0.109 0.000 2.563 280 N HA 0.400 5.140 4.740 -0.000 0.000 0.288 280 N C 0.363 176.050 175.510 0.296 0.000 1.246 280 N CA -0.918 52.229 53.050 0.161 0.000 0.946 280 N CB -0.201 38.328 38.487 0.069 0.000 1.213 280 N HN 0.272 nan 8.380 nan 0.000 0.578 281 F N -0.500 119.477 119.950 0.046 0.000 2.126 281 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 281 F C 2.681 178.437 175.800 -0.074 0.000 1.096 281 F CA 1.114 59.134 58.000 0.034 0.000 1.255 281 F CB -1.243 37.780 39.000 0.039 0.000 0.997 281 F HN 0.608 nan 8.300 nan 0.000 0.479 282 S N -0.635 115.123 115.700 0.096 0.000 2.382 282 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 282 S C 1.965 176.511 174.600 -0.090 0.000 1.027 282 S CA 1.262 59.429 58.200 -0.055 0.000 0.991 282 S CB -0.191 62.970 63.200 -0.065 0.000 0.823 282 S HN 0.487 nan 8.310 nan 0.000 0.469 283 Q N -0.037 119.744 119.800 -0.031 0.000 2.119 283 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 283 Q C 2.169 178.108 176.000 -0.101 0.000 0.972 283 Q CA 1.340 57.109 55.803 -0.057 0.000 0.847 283 Q CB -0.285 28.448 28.738 -0.008 0.000 0.903 283 Q HN 0.515 nan 8.270 nan 0.000 0.433 284 L N 1.139 122.324 121.223 -0.064 0.000 2.042 284 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 284 L C 2.320 178.967 176.870 -0.371 0.000 1.076 284 L CA 1.843 56.617 54.840 -0.110 0.000 0.749 284 L CB -0.413 41.655 42.059 0.015 0.000 0.893 284 L HN 0.075 nan 8.230 nan 0.000 0.432 285 R N -0.378 119.776 120.500 -0.576 0.000 2.081 285 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 285 R C 2.118 178.070 176.300 -0.580 0.000 1.131 285 R CA 1.433 56.914 56.100 -1.032 0.000 0.960 285 R CB -0.455 29.263 30.300 -0.971 0.000 0.856 285 R HN 0.496 nan 8.270 nan 0.000 0.436 286 A N 0.790 123.389 122.820 -0.368 0.000 1.933 286 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 286 A C 2.361 179.751 177.584 -0.323 0.000 1.175 286 A CA 1.597 53.461 52.037 -0.288 0.000 0.628 286 A CB -0.667 18.204 19.000 -0.215 0.000 0.814 286 A HN 0.566 nan 8.150 nan 0.000 0.444 287 A N -0.159 122.480 122.820 -0.303 0.000 1.873 287 A HA 0.208 4.527 4.320 -0.000 0.000 0.215 287 A C 2.496 179.902 177.584 -0.297 0.000 1.186 287 A CA 1.947 53.802 52.037 -0.304 0.000 0.616 287 A CB -0.984 17.943 19.000 -0.121 0.000 0.823 287 A HN 1.027 nan 8.150 nan 0.000 0.442 288 A N -0.662 121.964 122.820 -0.323 0.000 1.930 288 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 288 A C 2.201 179.664 177.584 -0.203 0.000 1.175 288 A CA 1.674 53.525 52.037 -0.310 0.000 0.627 288 A CB -0.777 17.999 19.000 -0.374 0.000 0.815 288 A HN 0.353 nan 8.150 nan 0.000 0.443 289 V N -0.227 119.549 119.914 -0.229 0.000 2.358 289 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 289 V C 2.729 178.734 176.094 -0.149 0.000 1.047 289 V CA 2.283 64.492 62.300 -0.151 0.000 1.035 289 V CB -0.639 31.085 31.823 -0.166 0.000 0.658 289 V HN 0.698 nan 8.190 nan 0.000 0.452 290 Q N 0.521 120.167 119.800 -0.257 0.000 2.124 290 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 290 Q C 2.299 178.198 176.000 -0.168 0.000 0.977 290 Q CA 2.299 57.919 55.803 -0.306 0.000 0.850 290 Q CB -0.454 27.896 28.738 -0.648 0.000 0.901 290 Q HN 0.625 nan 8.270 nan 0.000 0.429 291 S N 0.188 115.827 115.700 -0.101 0.000 2.356 291 S HA -0.129 4.340 4.470 -0.000 0.000 0.223 291 S C 1.963 176.598 174.600 0.058 0.000 1.032 291 S CA 1.071 59.325 58.200 0.090 0.000 1.005 291 S CB -0.681 62.584 63.200 0.109 0.000 0.867 291 S HN 0.603 nan 8.310 nan 0.000 0.449 292 A N 1.325 124.184 122.820 0.065 0.000 1.933 292 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 292 A C 2.316 179.986 177.584 0.143 0.000 1.175 292 A CA 1.959 54.110 52.037 0.189 0.000 0.628 292 A CB -1.293 17.817 19.000 0.183 0.000 0.814 292 A HN 0.467 nan 8.150 nan 0.000 0.444 293 T N 0.324 114.908 114.554 0.050 0.000 2.708 293 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 293 T C 1.548 176.249 174.700 0.002 0.000 1.037 293 T CA 1.635 63.751 62.100 0.026 0.000 1.146 293 T CB -0.466 68.391 68.868 -0.017 0.000 0.865 293 T HN 0.479 nan 8.240 nan 0.000 0.435 294 D N 1.094 121.491 120.400 -0.005 0.000 2.116 294 D HA -0.057 4.583 4.640 -0.000 0.000 0.193 294 D C 2.080 178.318 176.300 -0.102 0.000 0.998 294 D CA 0.991 54.982 54.000 -0.015 0.000 0.836 294 D CB -0.403 40.424 40.800 0.045 0.000 0.951 294 D HN 0.322 nan 8.370 nan 0.000 0.449 295 L N -1.423 119.672 121.223 -0.213 0.000 2.131 295 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 295 L C 1.384 177.819 176.870 -0.726 0.000 1.087 295 L CA 0.857 55.360 54.840 -0.561 0.000 0.767 295 L CB -0.047 41.456 42.059 -0.926 0.000 0.917 295 L HN 0.074 nan 8.230 nan 0.000 0.441 296 Y N -0.890 119.428 120.300 0.029 0.000 2.499 296 Y HA 0.480 5.030 4.550 -0.000 0.000 0.253 296 Y C 0.912 176.820 175.900 0.014 0.000 1.105 296 Y CA -0.204 57.909 58.100 0.021 0.000 1.240 296 Y CB 0.688 39.161 38.460 0.022 0.000 1.289 296 Y HN 0.049 nan 8.280 nan 0.000 0.534 297 G N 0.423 109.289 108.800 0.109 0.000 2.788 297 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 297 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 297 G C 0.654 175.595 174.900 0.067 0.000 1.147 297 G CA -0.180 44.963 45.100 0.071 0.000 0.755 297 G HN 0.377 nan 8.290 nan 0.000 0.634 298 S N -0.581 115.140 115.700 0.036 0.000 2.469 298 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 298 S C 2.016 176.631 174.600 0.025 0.000 0.998 298 S CA 2.269 60.483 58.200 0.024 0.000 0.957 298 S CB -0.208 62.995 63.200 0.005 0.000 0.764 298 S HN 2.201 nan 8.310 nan 0.000 0.514 299 T N 0.027 114.599 114.554 0.030 0.000 3.145 299 T HA 0.312 4.662 4.350 -0.000 0.000 0.255 299 T C 0.625 175.342 174.700 0.029 0.000 1.039 299 T CA -0.013 62.101 62.100 0.023 0.000 0.928 299 T CB -0.334 68.545 68.868 0.017 0.000 1.029 299 T HN 0.487 nan 8.240 nan 0.000 0.554 300 S N 0.805 116.533 115.700 0.046 0.000 2.593 300 S HA 0.183 4.653 4.470 -0.000 0.000 0.269 300 S C 1.282 175.889 174.600 0.012 0.000 1.334 300 S CA -0.499 57.727 58.200 0.043 0.000 1.015 300 S CB 1.397 64.656 63.200 0.099 0.000 0.912 300 S HN 0.239 nan 8.310 nan 0.000 0.541 301 Q N 0.867 120.658 119.800 -0.016 0.000 2.124 301 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 301 Q C 1.607 177.578 176.000 -0.048 0.000 0.977 301 Q CA 2.064 57.846 55.803 -0.034 0.000 0.850 301 Q CB -0.544 28.161 28.738 -0.055 0.000 0.901 301 Q HN 0.877 nan 8.270 nan 0.000 0.429 302 E N -0.771 119.376 120.200 -0.087 0.000 2.038 302 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 302 E C 1.978 178.580 176.600 0.002 0.000 1.000 302 E CA 1.628 57.962 56.400 -0.111 0.000 0.803 302 E CB -0.390 29.125 29.700 -0.309 0.000 0.750 302 E HN 0.199 nan 8.360 nan 0.000 0.448 303 V N 0.975 120.915 119.914 0.043 0.000 2.332 303 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 303 V C 2.208 178.321 176.094 0.031 0.000 1.055 303 V CA 1.852 64.181 62.300 0.048 0.000 1.038 303 V CB -0.900 30.951 31.823 0.046 0.000 0.651 303 V HN 0.375 nan 8.190 nan 0.000 0.450 304 A N -0.458 122.373 122.820 0.018 0.000 1.908 304 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 304 A C 2.488 180.085 177.584 0.022 0.000 1.181 304 A CA 2.386 54.432 52.037 0.015 0.000 0.627 304 A CB -0.723 18.280 19.000 0.005 0.000 0.818 304 A HN 0.514 nan 8.150 nan 0.000 0.445 305 S N -0.561 115.145 115.700 0.010 0.000 2.383 305 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 305 S C 1.886 176.515 174.600 0.048 0.000 1.026 305 S CA 1.277 59.482 58.200 0.008 0.000 0.981 305 S CB -0.416 62.768 63.200 -0.025 0.000 0.818 305 S HN 0.345 nan 8.310 nan 0.000 0.472 306 V N 1.925 121.888 119.914 0.082 0.000 2.287 306 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 306 V C 2.291 178.528 176.094 0.238 0.000 1.053 306 V CA 1.716 64.122 62.300 0.177 0.000 1.027 306 V CB -0.559 31.354 31.823 0.150 0.000 0.646 306 V HN 0.411 nan 8.190 nan 0.000 0.447 307 K N -0.447 120.032 120.400 0.132 0.000 2.009 307 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 307 K C 2.362 179.043 176.600 0.135 0.000 1.049 307 K CA 1.589 57.948 56.287 0.120 0.000 0.929 307 K CB -0.265 32.267 32.500 0.053 0.000 0.714 307 K HN 0.463 nan 8.250 nan 0.000 0.440 308 Q N 0.080 119.934 119.800 0.089 0.000 2.061 308 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 308 Q C 2.272 178.316 176.000 0.074 0.000 0.984 308 Q CA 1.687 57.532 55.803 0.071 0.000 0.846 308 Q CB -0.413 28.349 28.738 0.040 0.000 0.902 308 Q HN 0.353 nan 8.270 nan 0.000 0.421 309 A N 0.513 123.362 122.820 0.048 0.000 1.883 309 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 309 A C 1.961 179.487 177.584 -0.096 0.000 1.186 309 A CA 1.348 53.355 52.037 -0.050 0.000 0.624 309 A CB -0.885 18.036 19.000 -0.132 0.000 0.822 309 A HN 0.275 nan 8.150 nan 0.000 0.444 310 F N 0.441 120.401 119.950 0.017 0.000 2.186 310 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 310 F C 2.115 177.917 175.800 0.002 0.000 1.090 310 F CA 1.563 59.561 58.000 -0.003 0.000 1.307 310 F CB -0.273 38.709 39.000 -0.030 0.000 1.019 310 F HN 0.189 nan 8.300 nan 0.000 0.489 311 D N 0.181 120.688 120.400 0.179 0.000 2.123 311 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 311 D C 2.349 178.728 176.300 0.132 0.000 0.992 311 D CA 1.390 55.465 54.000 0.125 0.000 0.833 311 D CB -0.617 40.244 40.800 0.102 0.000 0.954 311 D HN 0.230 nan 8.370 nan 0.000 0.455 312 A N 0.572 123.478 122.820 0.144 0.000 1.978 312 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 312 A C 2.212 179.993 177.584 0.328 0.000 1.170 312 A CA 1.854 54.032 52.037 0.234 0.000 0.636 312 A CB -0.500 18.643 19.000 0.238 0.000 0.810 312 A HN 0.266 nan 8.150 nan 0.000 0.448 313 V N -4.141 115.863 119.914 0.149 0.000 3.596 313 V HA 0.549 4.669 4.120 -0.000 0.000 0.289 313 V C 1.225 177.098 176.094 -0.368 0.000 1.336 313 V CA 0.627 62.935 62.300 0.014 0.000 1.137 313 V CB -0.805 31.017 31.823 -0.001 0.000 0.966 313 V HN 1.514 nan 8.190 nan 0.000 0.428 314 G N 0.137 108.807 108.800 -0.216 0.000 2.136 314 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G C -0.004 174.821 174.900 -0.124 0.000 0.989 314 G CA 0.072 45.021 45.100 -0.253 0.000 0.682 314 G HN 0.879 nan 8.290 nan 0.000 0.522 315 V N 0.686 120.571 119.914 -0.049 0.000 2.348 315 V HA 0.575 4.695 4.120 -0.000 0.000 0.270 315 V C 0.533 176.604 176.094 -0.038 0.000 1.037 315 V CA -0.341 61.906 62.300 -0.087 0.000 0.872 315 V CB 1.351 33.253 31.823 0.133 0.000 1.002 315 V HN 0.290 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.328 120.400 -0.120 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 316 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543