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 3p77_1_A DATA FIRST_RESID 0 DATA SEQUENCE FGSHSLRYFL TGMTDPGPGM PRFVIVGYVD DKIFGTYNSK SRTAQPIVEM DATA SEQUENCE LPQEDQEHWD TQTQKAQGGE RDFDWNLNRL PERYNKXXGS HTMQMMFGcD DATA SEQUENCE ILEDGSIRGY DQYAFDGRDF LAFDMDTMTF TAADPVAEIT KRRWETEGTY DATA SEQUENCE AERWKHELGT VcVQNLRRYL EHGKAALKRR VQPEVRVWGK EADGILTLSc DATA SEQUENCE HAHGFYPRPI TISWMKDGMV RDQETRWGGI VPNSDGTYHA SAAIDVLPED DATA SEQUENCE GDKYWcRVEH ASLPQPGLFS WEPQ 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.766 175.800 -0.056 0.000 0.967 0 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 0 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 1 G N 3.096 111.616 108.800 -0.466 0.000 2.395 1 G HA2 0.574 4.528 3.960 -0.010 0.000 0.283 1 G HA3 0.574 4.528 3.960 -0.010 0.000 0.283 1 G C -0.923 173.760 174.900 -0.361 0.000 1.178 1 G CA 0.206 45.097 45.100 -0.348 0.000 0.837 1 G HN 1.224 nan 8.290 nan 0.000 0.518 2 S N 0.950 116.466 115.700 -0.307 0.000 2.587 2 S HA 0.634 5.098 4.470 -0.010 0.000 0.269 2 S C -1.384 172.926 174.600 -0.482 0.000 1.154 2 S CA -1.059 57.012 58.200 -0.215 0.000 0.824 2 S CB 1.973 65.219 63.200 0.077 0.000 1.118 2 S HN 0.742 nan 8.310 nan 0.000 0.462 3 H N -0.077 119.035 119.070 0.070 0.000 2.895 3 H HA 0.767 5.317 4.556 -0.011 0.000 0.373 3 H C -1.012 174.369 175.328 0.089 0.000 1.174 3 H CA -0.688 55.403 56.048 0.071 0.000 1.144 3 H CB 2.185 31.981 29.762 0.056 0.000 1.793 3 H HN 0.733 nan 8.280 nan 0.000 0.551 4 S N 1.521 117.352 115.700 0.217 0.000 2.548 4 S HA 0.414 4.878 4.470 -0.010 0.000 0.286 4 S C -1.036 173.650 174.600 0.144 0.000 1.098 4 S CA -0.696 57.599 58.200 0.159 0.000 0.930 4 S CB 2.206 65.466 63.200 0.100 0.000 1.070 4 S HN 0.376 nan 8.310 nan 0.000 0.480 5 L N 3.058 124.355 121.223 0.123 0.000 2.349 5 L HA 0.710 5.044 4.340 -0.010 0.000 0.278 5 L C -1.129 175.763 176.870 0.037 0.000 0.996 5 L CA -0.215 54.665 54.840 0.066 0.000 0.825 5 L CB 0.958 43.050 42.059 0.055 0.000 1.243 5 L HN 0.532 nan 8.230 nan 0.000 0.412 6 R N 4.519 125.031 120.500 0.020 0.000 2.628 6 R HA 0.448 4.782 4.340 -0.010 0.000 0.288 6 R C -1.716 174.549 176.300 -0.058 0.000 0.980 6 R CA -0.554 55.545 56.100 -0.001 0.000 0.891 6 R CB 1.813 32.206 30.300 0.154 0.000 1.188 6 R HN 0.584 nan 8.270 nan 0.000 0.450 7 Y N 1.646 121.856 120.300 -0.150 0.000 2.352 7 Y HA 0.465 5.008 4.550 -0.011 0.000 0.339 7 Y C -0.096 175.745 175.900 -0.098 0.000 0.992 7 Y CA -0.588 57.457 58.100 -0.092 0.000 1.100 7 Y CB 1.523 39.700 38.460 -0.471 0.000 1.192 7 Y HN 0.387 nan 8.280 nan 0.000 0.458 8 F N 4.364 124.445 119.950 0.218 0.000 2.382 8 F HA 0.472 4.992 4.527 -0.011 0.000 0.361 8 F C -1.058 174.815 175.800 0.122 0.000 1.109 8 F CA -0.767 57.348 58.000 0.192 0.000 1.031 8 F CB 0.790 39.932 39.000 0.237 0.000 1.234 8 F HN 0.188 nan 8.300 nan 0.000 0.445 9 L N 3.263 124.630 121.223 0.240 0.000 2.296 9 L HA 0.622 4.956 4.340 -0.010 0.000 0.286 9 L C -0.137 176.846 176.870 0.188 0.000 1.023 9 L CA -0.182 54.689 54.840 0.052 0.000 0.812 9 L CB 1.960 44.038 42.059 0.033 0.000 1.223 9 L HN 0.440 nan 8.230 nan 0.000 0.421 10 T N 1.677 116.240 114.554 0.014 0.000 2.841 10 T HA 0.710 5.054 4.350 -0.010 0.000 0.285 10 T C 0.012 174.884 174.700 0.286 0.000 0.991 10 T CA -0.783 61.455 62.100 0.230 0.000 0.966 10 T CB 1.656 70.612 68.868 0.146 0.000 0.962 10 T HN 0.714 nan 8.240 nan 0.000 0.438 11 G N 2.411 111.607 108.800 0.661 0.000 2.415 11 G HA2 0.718 4.672 3.960 -0.010 0.000 0.327 11 G HA3 0.718 4.672 3.960 -0.010 0.000 0.327 11 G C -0.976 174.152 174.900 0.379 0.000 1.182 11 G CA -0.741 44.754 45.100 0.660 0.000 0.924 11 G HN 0.608 nan 8.290 nan 0.000 0.470 12 M N 1.579 121.345 119.600 0.277 0.000 2.326 12 M HA 0.225 4.699 4.480 -0.010 0.000 0.292 12 M C 1.246 177.634 176.300 0.148 0.000 1.081 12 M CA -0.769 54.637 55.300 0.177 0.000 0.919 12 M CB 2.747 35.424 32.600 0.128 0.000 1.634 12 M HN 0.654 nan 8.290 nan 0.000 0.451 13 T N -3.034 111.595 114.554 0.124 0.000 3.023 13 T HA 0.018 4.362 4.350 -0.010 0.000 0.266 13 T C 0.376 175.111 174.700 0.059 0.000 1.093 13 T CA 1.063 63.221 62.100 0.097 0.000 1.129 13 T CB -0.032 68.906 68.868 0.116 0.000 0.899 13 T HN 0.635 nan 8.240 nan 0.000 0.491 14 D N 1.641 122.067 120.400 0.044 0.000 2.735 14 D HA 0.308 4.941 4.640 -0.010 0.000 0.291 14 D C -1.617 174.697 176.300 0.023 0.000 1.205 14 D CA -1.786 52.227 54.000 0.021 0.000 0.777 14 D CB 1.225 42.022 40.800 -0.005 0.000 1.234 14 D HN 0.095 nan 8.370 nan 0.000 0.520 15 P HA 0.227 nan 4.420 nan 0.000 0.229 15 P C 0.602 177.912 177.300 0.016 0.000 1.160 15 P CA 0.534 63.653 63.100 0.032 0.000 0.777 15 P CB 0.447 32.174 31.700 0.045 0.000 0.814 16 G N 0.351 109.158 108.800 0.011 0.000 2.515 16 G HA2 -0.026 3.928 3.960 -0.010 0.000 0.686 16 G HA3 -0.026 3.928 3.960 -0.010 0.000 0.686 16 G C -3.289 171.612 174.900 0.002 0.000 1.274 16 G CA -1.054 44.047 45.100 0.003 0.000 0.874 16 G HN -0.089 nan 8.290 nan 0.000 0.631 17 P HA 0.383 nan 4.420 nan 0.000 0.263 17 P C 1.168 178.465 177.300 -0.005 0.000 1.195 17 P CA 1.941 65.040 63.100 -0.003 0.000 0.762 17 P CB 0.777 32.474 31.700 -0.005 0.000 0.799 18 G N 2.172 110.970 108.800 -0.004 0.000 2.175 18 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.265 18 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.265 18 G C 0.187 175.082 174.900 -0.008 0.000 0.979 18 G CA -0.133 44.963 45.100 -0.007 0.000 0.663 18 G HN 0.415 nan 8.290 nan 0.000 0.533 19 M N 1.137 120.735 119.600 -0.003 0.000 2.367 19 M HA 0.371 4.845 4.480 -0.010 0.000 0.339 19 M C -2.061 174.245 176.300 0.010 0.000 1.177 19 M CA -2.534 52.764 55.300 -0.002 0.000 1.068 19 M CB 0.759 33.360 32.600 0.001 0.000 1.602 19 M HN -0.052 nan 8.290 nan 0.000 0.457 20 P HA 0.214 nan 4.420 nan 0.000 0.271 20 P C -0.021 177.321 177.300 0.070 0.000 1.216 20 P CA -0.032 63.085 63.100 0.028 0.000 0.776 20 P CB 0.624 32.325 31.700 0.002 0.000 0.881 21 R N 0.956 121.523 120.500 0.112 0.000 2.236 21 R HA 0.113 4.447 4.340 -0.010 0.000 0.208 21 R C 0.329 176.796 176.300 0.279 0.000 1.036 21 R CA 0.829 57.026 56.100 0.162 0.000 1.001 21 R CB -0.166 30.223 30.300 0.149 0.000 0.896 21 R HN 0.448 nan 8.270 nan 0.000 0.464 22 F N 0.162 120.169 119.950 0.095 0.000 2.574 22 F HA 0.423 4.944 4.527 -0.010 0.000 0.313 22 F C -1.388 174.482 175.800 0.118 0.000 1.130 22 F CA -1.068 57.006 58.000 0.124 0.000 0.936 22 F CB 1.673 40.761 39.000 0.146 0.000 1.219 22 F HN -0.422 nan 8.300 nan 0.000 0.445 23 V N 6.826 126.389 119.914 -0.586 0.000 2.808 23 V HA 0.538 4.652 4.120 -0.010 0.000 0.308 23 V C -0.628 175.155 176.094 -0.519 0.000 1.099 23 V CA -0.776 61.297 62.300 -0.379 0.000 0.920 23 V CB 2.170 33.899 31.823 -0.157 0.000 1.014 23 V HN 0.646 nan 8.190 nan 0.000 0.425 24 I N 3.904 124.334 120.570 -0.233 0.000 2.466 24 I HA 0.618 4.782 4.170 -0.010 0.000 0.289 24 I C -0.947 175.156 176.117 -0.023 0.000 1.026 24 I CA -0.947 60.300 61.300 -0.088 0.000 1.078 24 I CB 2.160 40.176 38.000 0.027 0.000 1.249 24 I HN 0.249 nan 8.210 nan 0.000 0.429 25 V N 4.346 124.263 119.914 0.005 0.000 2.495 25 V HA 0.683 4.797 4.120 -0.010 0.000 0.298 25 V C 0.378 176.356 176.094 -0.194 0.000 1.031 25 V CA -0.478 61.710 62.300 -0.185 0.000 0.871 25 V CB 1.810 33.483 31.823 -0.250 0.000 0.988 25 V HN 0.911 nan 8.190 nan 0.000 0.432 26 G N 3.230 111.720 108.800 -0.517 0.000 2.415 26 G HA2 0.678 4.632 3.960 -0.010 0.000 0.327 26 G HA3 0.678 4.632 3.960 -0.010 0.000 0.327 26 G C -1.590 172.996 174.900 -0.524 0.000 1.182 26 G CA -0.354 44.438 45.100 -0.513 0.000 0.924 26 G HN 0.524 nan 8.290 nan 0.000 0.470 27 Y N 0.788 121.184 120.300 0.160 0.000 2.409 27 Y HA 0.517 5.060 4.550 -0.012 0.000 0.343 27 Y C -0.042 176.026 175.900 0.280 0.000 0.973 27 Y CA -1.041 57.199 58.100 0.233 0.000 1.064 27 Y CB 2.794 41.337 38.460 0.138 0.000 1.207 27 Y HN 0.311 nan 8.280 nan 0.000 0.452 28 V N 4.182 124.327 119.914 0.385 0.000 2.384 28 V HA 0.264 4.378 4.120 -0.010 0.000 0.287 28 V C -0.229 176.015 176.094 0.249 0.000 1.020 28 V CA -0.638 61.787 62.300 0.208 0.000 0.850 28 V CB 0.865 32.733 31.823 0.076 0.000 0.987 28 V HN 0.973 nan 8.190 nan 0.000 0.436 29 D N 3.375 123.912 120.400 0.228 0.000 3.608 29 D HA -0.229 4.405 4.640 -0.010 0.000 0.152 29 D C 0.456 176.891 176.300 0.225 0.000 0.971 29 D CA 1.727 55.858 54.000 0.218 0.000 1.072 29 D CB -0.321 40.637 40.800 0.262 0.000 0.507 29 D HN 0.706 nan 8.370 nan 0.000 0.520 30 D N 1.440 121.998 120.400 0.264 0.000 2.738 30 D HA 0.206 4.840 4.640 -0.010 0.000 0.246 30 D C -0.027 176.552 176.300 0.466 0.000 1.270 30 D CA 0.104 54.282 54.000 0.297 0.000 0.833 30 D CB 0.099 41.004 40.800 0.176 0.000 1.040 30 D HN 0.130 nan 8.370 nan 0.000 0.487 31 K N 0.941 121.585 120.400 0.406 0.000 2.471 31 K HA 0.372 4.685 4.320 -0.010 0.000 0.252 31 K C -0.488 176.248 176.600 0.227 0.000 0.938 31 K CA -0.635 55.835 56.287 0.305 0.000 0.796 31 K CB 1.794 34.429 32.500 0.224 0.000 1.161 31 K HN -0.120 nan 8.250 nan 0.000 0.425 32 I N 6.395 126.996 120.570 0.052 0.000 2.598 32 I HA 0.017 4.181 4.170 -0.010 0.000 0.284 32 I C 0.774 176.818 176.117 -0.122 0.000 1.140 32 I CA 0.121 61.280 61.300 -0.236 0.000 1.420 32 I CB 0.212 38.002 38.000 -0.351 0.000 1.387 32 I HN 0.719 nan 8.210 nan 0.000 0.553 33 F N 3.940 123.763 119.950 -0.212 0.000 2.717 33 F HA 0.640 5.162 4.527 -0.009 0.000 0.297 33 F C 0.713 176.418 175.800 -0.158 0.000 1.113 33 F CA -0.120 57.769 58.000 -0.186 0.000 1.319 33 F CB 0.194 39.031 39.000 -0.271 0.000 1.097 33 F HN 0.360 nan 8.300 nan 0.000 0.595 34 G N -0.045 108.210 108.800 -0.910 0.000 2.466 34 G HA2 0.465 4.419 3.960 -0.010 0.000 0.291 34 G HA3 0.465 4.419 3.960 -0.010 0.000 0.291 34 G C -1.589 173.001 174.900 -0.515 0.000 1.460 34 G CA -0.209 44.513 45.100 -0.631 0.000 0.791 34 G HN 0.441 nan 8.290 nan 0.000 0.505 35 T N -2.425 111.982 114.554 -0.244 0.000 2.843 35 T HA 0.755 5.098 4.350 -0.010 0.000 0.302 35 T C -1.603 173.135 174.700 0.064 0.000 1.232 35 T CA -0.826 61.197 62.100 -0.128 0.000 1.009 35 T CB 2.210 70.977 68.868 -0.168 0.000 1.254 35 T HN 1.615 nan 8.240 nan 0.000 0.504 36 Y N 1.637 121.912 120.300 -0.042 0.000 2.534 36 Y HA 0.657 5.200 4.550 -0.011 0.000 0.345 36 Y C -1.220 174.665 175.900 -0.024 0.000 1.031 36 Y CA -0.635 57.475 58.100 0.016 0.000 1.022 36 Y CB 1.867 40.382 38.460 0.091 0.000 1.292 36 Y HN 1.245 nan 8.280 nan 0.000 0.459 37 N N -0.252 118.014 118.700 -0.724 0.000 2.610 37 N HA 0.304 5.038 4.740 -0.010 0.000 0.264 37 N C -0.625 174.500 175.510 -0.641 0.000 1.348 37 N CA -0.290 52.474 53.050 -0.476 0.000 0.819 37 N CB 1.600 39.953 38.487 -0.223 0.000 1.521 37 N HN 0.406 nan 8.380 nan 0.000 0.497 38 S N -0.860 114.768 115.700 -0.120 0.000 2.522 38 S HA 0.015 4.479 4.470 -0.010 0.000 0.227 38 S C 1.075 175.658 174.600 -0.029 0.000 0.986 38 S CA 0.262 58.484 58.200 0.037 0.000 0.929 38 S CB -0.255 63.078 63.200 0.222 0.000 0.769 38 S HN 0.469 nan 8.310 nan 0.000 0.529 39 K N 2.179 122.532 120.400 -0.079 0.000 2.044 39 K HA 0.072 4.385 4.320 -0.010 0.000 0.204 39 K C 2.679 179.229 176.600 -0.084 0.000 1.045 39 K CA 1.508 57.759 56.287 -0.060 0.000 0.951 39 K CB -0.907 31.561 32.500 -0.054 0.000 0.738 39 K HN 0.603 nan 8.250 nan 0.000 0.443 40 S N 0.674 116.289 115.700 -0.142 0.000 2.428 40 S HA -0.048 4.416 4.470 -0.010 0.000 0.230 40 S C 0.748 175.280 174.600 -0.114 0.000 1.014 40 S CA 0.278 58.403 58.200 -0.125 0.000 0.957 40 S CB -0.224 62.890 63.200 -0.144 0.000 0.784 40 S HN 0.276 nan 8.310 nan 0.000 0.499 41 R N 1.458 121.831 120.500 -0.212 0.000 3.758 41 R HA -0.126 4.208 4.340 -0.010 0.000 0.299 41 R C -0.497 175.865 176.300 0.104 0.000 1.182 41 R CA 1.057 57.118 56.100 -0.064 0.000 0.809 41 R CB -2.941 27.411 30.300 0.087 0.000 1.249 41 R HN 0.809 nan 8.270 nan 0.000 0.497 42 T N -3.198 111.329 114.554 -0.046 0.000 2.886 42 T HA 0.744 5.088 4.350 -0.010 0.000 0.292 42 T C -0.226 174.612 174.700 0.230 0.000 1.012 42 T CA -0.370 61.822 62.100 0.153 0.000 0.982 42 T CB 2.374 71.284 68.868 0.070 0.000 1.018 42 T HN 0.308 nan 8.240 nan 0.000 0.451 43 A N 3.438 126.515 122.820 0.427 0.000 2.289 43 A HA 0.693 5.007 4.320 -0.010 0.000 0.298 43 A C 0.088 177.851 177.584 0.299 0.000 1.208 43 A CA -0.723 51.588 52.037 0.457 0.000 0.845 43 A CB 0.348 19.694 19.000 0.577 0.000 1.125 43 A HN 1.020 nan 8.150 nan 0.000 0.517 44 Q N 2.437 122.229 119.800 -0.013 0.000 2.416 44 Q HA 0.706 5.040 4.340 -0.010 0.000 0.281 44 Q C -3.102 172.366 176.000 -0.888 0.000 1.067 44 Q CA -2.176 53.341 55.803 -0.477 0.000 0.809 44 Q CB 2.653 31.222 28.738 -0.282 0.000 1.418 44 Q HN 0.429 nan 8.270 nan 0.000 0.411 45 P HA 0.189 nan 4.420 nan 0.000 0.276 45 P C -0.364 176.682 177.300 -0.425 0.000 1.244 45 P CA -0.422 62.154 63.100 -0.872 0.000 0.801 45 P CB 0.782 32.035 31.700 -0.746 0.000 1.006 46 I N 3.031 123.439 120.570 -0.271 0.000 2.363 46 I HA -0.043 4.121 4.170 -0.010 0.000 0.292 46 I C 1.920 177.957 176.117 -0.133 0.000 1.075 46 I CA -0.069 61.118 61.300 -0.189 0.000 1.333 46 I CB 0.587 38.490 38.000 -0.162 0.000 1.415 46 I HN 0.212 nan 8.210 nan 0.000 0.502 47 V N 3.868 123.702 119.914 -0.133 0.000 2.626 47 V HA -0.134 3.980 4.120 -0.010 0.000 0.252 47 V C 1.651 177.705 176.094 -0.066 0.000 1.067 47 V CA 1.203 63.446 62.300 -0.095 0.000 1.081 47 V CB -0.714 31.052 31.823 -0.094 0.000 0.686 47 V HN 0.615 nan 8.190 nan 0.000 0.468 48 E N 0.009 120.163 120.200 -0.077 0.000 2.338 48 E HA -0.027 4.317 4.350 -0.010 0.000 0.197 48 E C 1.883 178.447 176.600 -0.059 0.000 1.007 48 E CA 1.611 57.969 56.400 -0.070 0.000 0.849 48 E CB -0.230 29.416 29.700 -0.089 0.000 0.774 48 E HN 0.741 nan 8.360 nan 0.000 0.506 49 M N -0.814 118.760 119.600 -0.044 0.000 2.691 49 M HA 0.159 4.633 4.480 -0.010 0.000 0.261 49 M C -0.327 175.998 176.300 0.040 0.000 1.227 49 M CA 0.683 55.978 55.300 -0.008 0.000 1.197 49 M CB 0.748 33.356 32.600 0.014 0.000 1.294 49 M HN -0.064 nan 8.290 nan 0.000 0.508 50 L N 2.462 123.716 121.223 0.051 0.000 2.435 50 L HA 0.343 4.677 4.340 -0.010 0.000 0.253 50 L C -2.007 174.896 176.870 0.055 0.000 1.087 50 L CA -1.299 53.610 54.840 0.114 0.000 0.950 50 L CB 0.890 43.080 42.059 0.219 0.000 1.304 50 L HN 0.073 nan 8.230 nan 0.000 0.453 51 P HA -0.025 nan 4.420 nan 0.000 0.240 51 P C 0.253 177.552 177.300 -0.001 0.000 1.190 51 P CA 0.616 63.714 63.100 -0.003 0.000 0.781 51 P CB 0.581 32.275 31.700 -0.010 0.000 0.931 52 Q N -0.001 119.806 119.800 0.012 0.000 2.333 52 Q HA 0.183 4.517 4.340 -0.010 0.000 0.365 52 Q C -0.375 175.647 176.000 0.035 0.000 0.882 52 Q CA -0.292 55.510 55.803 -0.002 0.000 1.124 52 Q CB 1.001 29.710 28.738 -0.048 0.000 1.345 52 Q HN 0.163 nan 8.270 nan 0.000 0.409 53 E N 2.464 122.739 120.200 0.124 0.000 2.354 53 E HA 0.025 4.369 4.350 -0.010 0.000 0.269 53 E C -0.103 176.645 176.600 0.247 0.000 1.036 53 E CA 0.098 56.666 56.400 0.281 0.000 0.876 53 E CB 0.981 30.940 29.700 0.432 0.000 1.009 53 E HN 0.325 nan 8.360 nan 0.000 0.416 54 D N 1.627 122.207 120.400 0.299 0.000 2.304 54 D HA -0.035 4.599 4.640 -0.010 0.000 0.247 54 D C 0.625 177.138 176.300 0.354 0.000 1.089 54 D CA -0.407 53.745 54.000 0.254 0.000 0.910 54 D CB 1.395 42.316 40.800 0.201 0.000 1.199 54 D HN 0.178 nan 8.370 nan 0.000 0.426 55 Q N 1.166 121.118 119.800 0.253 0.000 2.167 55 Q HA -0.188 4.145 4.340 -0.010 0.000 0.202 55 Q C 1.879 178.035 176.000 0.260 0.000 0.970 55 Q CA 1.767 57.729 55.803 0.265 0.000 0.855 55 Q CB -0.239 28.598 28.738 0.165 0.000 0.911 55 Q HN 0.730 nan 8.270 nan 0.000 0.438 56 E N -1.089 119.230 120.200 0.198 0.000 2.049 56 E HA -0.326 4.018 4.350 -0.010 0.000 0.198 56 E C 1.816 178.498 176.600 0.136 0.000 1.007 56 E CA 1.673 58.160 56.400 0.145 0.000 0.809 56 E CB -0.358 29.411 29.700 0.116 0.000 0.749 56 E HN 0.648 nan 8.360 nan 0.000 0.450 57 H N -1.289 117.821 119.070 0.067 0.000 2.352 57 H HA -0.158 4.392 4.556 -0.010 0.000 0.299 57 H C 1.430 176.634 175.328 -0.207 0.000 1.097 57 H CA 2.426 58.415 56.048 -0.098 0.000 1.311 57 H CB -0.333 29.339 29.762 -0.151 0.000 1.377 57 H HN 0.299 nan 8.280 nan 0.000 0.504 58 W N 0.691 122.082 121.300 0.153 0.000 2.584 58 W HA 0.002 4.655 4.660 -0.011 0.000 0.264 58 W C 1.874 178.426 176.519 0.055 0.000 1.264 58 W CA 0.494 57.900 57.345 0.102 0.000 1.306 58 W CB 0.226 29.788 29.460 0.170 0.000 1.110 58 W HN 0.230 nan 8.180 nan 0.000 0.606 59 D N -0.399 120.114 120.400 0.189 0.000 2.097 59 D HA -0.148 4.486 4.640 -0.010 0.000 0.195 59 D C 2.048 178.366 176.300 0.029 0.000 0.989 59 D CA 1.965 56.034 54.000 0.114 0.000 0.827 59 D CB -0.824 40.030 40.800 0.091 0.000 0.966 59 D HN 0.034 nan 8.370 nan 0.000 0.456 60 T N 1.499 116.018 114.554 -0.059 0.000 2.708 60 T HA -0.148 4.196 4.350 -0.010 0.000 0.266 60 T C 1.847 176.459 174.700 -0.147 0.000 1.037 60 T CA 1.016 63.043 62.100 -0.120 0.000 1.146 60 T CB -0.107 68.649 68.868 -0.185 0.000 0.865 60 T HN 0.098 nan 8.240 nan 0.000 0.435 61 Q N 0.829 120.491 119.800 -0.231 0.000 2.124 61 Q HA -0.055 4.279 4.340 -0.010 0.000 0.202 61 Q C 2.584 178.584 176.000 0.001 0.000 0.977 61 Q CA 1.388 57.098 55.803 -0.156 0.000 0.850 61 Q CB -1.286 27.304 28.738 -0.245 0.000 0.901 61 Q HN 0.482 nan 8.270 nan 0.000 0.429 62 T N 1.709 116.320 114.554 0.095 0.000 2.708 62 T HA -0.158 4.186 4.350 -0.010 0.000 0.266 62 T C 1.903 176.616 174.700 0.022 0.000 1.037 62 T CA 1.307 63.494 62.100 0.144 0.000 1.146 62 T CB -0.093 68.903 68.868 0.214 0.000 0.865 62 T HN 0.332 nan 8.240 nan 0.000 0.435 63 Q N 0.482 120.285 119.800 0.004 0.000 2.119 63 Q HA -0.073 4.261 4.340 -0.010 0.000 0.201 63 Q C 2.413 178.368 176.000 -0.074 0.000 0.972 63 Q CA 1.112 56.901 55.803 -0.025 0.000 0.847 63 Q CB -0.103 28.623 28.738 -0.020 0.000 0.903 63 Q HN 0.504 nan 8.270 nan 0.000 0.433 64 K N 0.319 120.664 120.400 -0.092 0.000 2.057 64 K HA -0.111 4.203 4.320 -0.010 0.000 0.207 64 K C 2.089 178.605 176.600 -0.140 0.000 1.049 64 K CA 1.165 57.387 56.287 -0.110 0.000 0.931 64 K CB -0.160 32.275 32.500 -0.109 0.000 0.714 64 K HN 0.106 nan 8.250 nan 0.000 0.440 65 A N 1.529 124.221 122.820 -0.213 0.000 1.933 65 A HA -0.227 4.087 4.320 -0.010 0.000 0.218 65 A C 2.042 179.322 177.584 -0.507 0.000 1.175 65 A CA 1.350 53.142 52.037 -0.409 0.000 0.628 65 A CB -0.439 18.092 19.000 -0.782 0.000 0.814 65 A HN 0.310 nan 8.150 nan 0.000 0.444 66 Q N -0.789 118.781 119.800 -0.384 0.000 2.124 66 Q HA -0.109 4.225 4.340 -0.010 0.000 0.202 66 Q C 2.183 178.099 176.000 -0.140 0.000 0.977 66 Q CA 1.118 56.816 55.803 -0.175 0.000 0.850 66 Q CB -0.413 28.315 28.738 -0.016 0.000 0.901 66 Q HN 0.698 nan 8.270 nan 0.000 0.429 67 G N 0.427 109.157 108.800 -0.118 0.000 2.418 67 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.217 67 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.217 67 G C 1.343 176.198 174.900 -0.076 0.000 1.158 67 G CA 0.762 45.817 45.100 -0.075 0.000 0.771 67 G HN 0.474 nan 8.290 nan 0.000 0.545 68 G N 0.407 109.140 108.800 -0.111 0.000 2.422 68 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.218 68 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.218 68 G C 1.510 176.130 174.900 -0.467 0.000 1.146 68 G CA 1.173 46.220 45.100 -0.090 0.000 0.769 68 G HN 0.545 nan 8.290 nan 0.000 0.547 69 E N 0.365 120.054 120.200 -0.853 0.000 2.085 69 E HA -0.168 4.176 4.350 -0.010 0.000 0.194 69 E C 2.624 178.957 176.600 -0.445 0.000 0.994 69 E CA 0.830 56.469 56.400 -1.269 0.000 0.801 69 E CB -0.107 29.192 29.700 -0.669 0.000 0.743 69 E HN 0.400 nan 8.360 nan 0.000 0.453 70 R N 0.354 120.749 120.500 -0.174 0.000 2.081 70 R HA -0.122 4.212 4.340 -0.010 0.000 0.235 70 R C 2.064 178.479 176.300 0.192 0.000 1.131 70 R CA 1.502 57.618 56.100 0.028 0.000 0.960 70 R CB -0.235 30.117 30.300 0.086 0.000 0.856 70 R HN 0.268 nan 8.270 nan 0.000 0.436 71 D N 0.329 120.853 120.400 0.207 0.000 2.123 71 D HA -0.163 4.471 4.640 -0.010 0.000 0.196 71 D C 1.713 178.264 176.300 0.419 0.000 0.992 71 D CA 1.241 55.451 54.000 0.349 0.000 0.833 71 D CB -0.255 40.769 40.800 0.375 0.000 0.954 71 D HN 0.081 nan 8.370 nan 0.000 0.455 72 F N 1.154 121.152 119.950 0.080 0.000 2.234 72 F HA -0.107 4.412 4.527 -0.013 0.000 0.299 72 F C 2.158 178.006 175.800 0.080 0.000 1.087 72 F CA 0.728 58.804 58.000 0.126 0.000 1.340 72 F CB -0.598 38.504 39.000 0.170 0.000 1.031 72 F HN -0.082 nan 8.300 nan 0.000 0.500 73 D N -1.029 119.460 120.400 0.149 0.000 2.117 73 D HA -0.244 4.389 4.640 -0.010 0.000 0.197 73 D C 2.148 178.367 176.300 -0.136 0.000 0.987 73 D CA 1.523 55.497 54.000 -0.043 0.000 0.829 73 D CB -0.435 40.261 40.800 -0.174 0.000 0.961 73 D HN 0.319 nan 8.370 nan 0.000 0.460 74 W N 0.683 122.018 121.300 0.058 0.000 2.388 74 W HA 0.006 4.661 4.660 -0.009 0.000 0.294 74 W C 2.410 178.921 176.519 -0.013 0.000 1.212 74 W CA 1.011 58.372 57.345 0.027 0.000 1.271 74 W CB -0.409 29.072 29.460 0.034 0.000 1.126 74 W HN 0.063 nan 8.180 nan 0.000 0.535 75 N N 0.359 119.168 118.700 0.181 0.000 2.084 75 N HA -0.181 4.553 4.740 -0.010 0.000 0.190 75 N C 1.641 177.123 175.510 -0.047 0.000 1.030 75 N CA 1.468 54.510 53.050 -0.013 0.000 0.849 75 N CB -0.633 37.761 38.487 -0.154 0.000 1.012 75 N HN 0.094 nan 8.380 nan 0.000 0.423 76 L N 0.863 122.106 121.223 0.032 0.000 2.201 76 L HA -0.085 4.249 4.340 -0.010 0.000 0.212 76 L C 1.809 178.693 176.870 0.024 0.000 1.105 76 L CA 0.590 55.476 54.840 0.078 0.000 0.775 76 L CB -0.328 41.810 42.059 0.132 0.000 0.913 76 L HN 0.278 nan 8.230 nan 0.000 0.440 77 N N 0.289 118.987 118.700 -0.003 0.000 2.171 77 N HA -0.099 4.635 4.740 -0.010 0.000 0.184 77 N C 1.970 177.486 175.510 0.011 0.000 1.021 77 N CA 1.208 54.255 53.050 -0.005 0.000 0.854 77 N CB 0.011 38.473 38.487 -0.042 0.000 0.994 77 N HN 0.347 nan 8.380 nan 0.000 0.426 78 R N 0.211 120.722 120.500 0.019 0.000 2.128 78 R HA 0.254 4.588 4.340 -0.010 0.000 0.211 78 R C 2.295 178.510 176.300 -0.141 0.000 1.067 78 R CA 0.162 56.254 56.100 -0.013 0.000 1.010 78 R CB -0.021 30.299 30.300 0.033 0.000 0.922 78 R HN 0.098 nan 8.270 nan 0.000 0.457 79 L N 0.670 121.720 121.223 -0.289 0.000 2.109 79 L HA -0.046 4.288 4.340 -0.010 0.000 0.207 79 L C -0.856 175.778 176.870 -0.393 0.000 1.086 79 L CA 1.050 55.572 54.840 -0.528 0.000 0.760 79 L CB -1.006 40.346 42.059 -1.178 0.000 0.910 79 L HN 0.067 nan 8.230 nan 0.000 0.437 80 P HA -0.176 nan 4.420 nan 0.000 0.215 80 P C 1.349 178.655 177.300 0.009 0.000 1.153 80 P CA 1.214 64.263 63.100 -0.085 0.000 0.853 80 P CB 0.020 31.497 31.700 -0.372 0.000 0.788 81 E N -0.370 119.809 120.200 -0.035 0.000 2.077 81 E HA -0.171 4.172 4.350 -0.010 0.000 0.193 81 E C 2.097 178.682 176.600 -0.024 0.000 0.989 81 E CA 1.076 57.470 56.400 -0.010 0.000 0.800 81 E CB -0.405 29.284 29.700 -0.019 0.000 0.746 81 E HN 0.348 nan 8.360 nan 0.000 0.452 82 R N -0.247 120.203 120.500 -0.083 0.000 2.115 82 R HA -0.106 4.227 4.340 -0.010 0.000 0.230 82 R C 1.674 177.854 176.300 -0.201 0.000 1.111 82 R CA 0.917 56.915 56.100 -0.171 0.000 0.976 82 R CB -0.170 29.963 30.300 -0.279 0.000 0.870 82 R HN 0.232 nan 8.270 nan 0.000 0.445 83 Y N 0.433 120.715 120.300 -0.031 0.000 2.490 83 Y HA 0.051 4.598 4.550 -0.005 0.000 0.281 83 Y C 0.359 176.295 175.900 0.059 0.000 1.174 83 Y CA -0.321 57.806 58.100 0.046 0.000 1.295 83 Y CB -0.266 38.283 38.460 0.147 0.000 1.062 83 Y HN 0.082 nan 8.280 nan 0.000 0.522 84 N N 1.296 120.083 118.700 0.146 0.000 2.688 84 N HA -0.268 4.466 4.740 -0.010 0.000 0.258 84 N C -0.405 175.194 175.510 0.149 0.000 1.016 84 N CA 0.861 53.978 53.050 0.112 0.000 0.747 84 N CB -0.624 37.910 38.487 0.078 0.000 0.895 84 N HN 0.548 nan 8.380 nan 0.000 0.543 89 S N -0.608 114.869 115.700 -0.372 0.000 2.617 89 S HA 0.756 5.220 4.470 -0.010 0.000 0.269 89 S C -0.427 173.751 174.600 -0.705 0.000 1.292 89 S CA -0.325 57.659 58.200 -0.360 0.000 1.010 89 S CB 1.110 64.211 63.200 -0.165 0.000 0.944 89 S HN 0.746 nan 8.310 nan 0.000 0.536 90 H N 0.031 119.091 119.070 -0.017 0.000 2.980 90 H HA 0.649 5.203 4.556 -0.003 0.000 0.367 90 H C -0.491 174.822 175.328 -0.025 0.000 1.206 90 H CA -0.459 55.550 56.048 -0.065 0.000 1.126 90 H CB 1.845 31.637 29.762 0.050 0.000 1.838 90 H HN 0.947 nan 8.280 nan 0.000 0.552 91 T N -1.025 113.552 114.554 0.038 0.000 2.903 91 T HA 0.596 4.940 4.350 -0.010 0.000 0.299 91 T C -0.506 174.269 174.700 0.124 0.000 1.093 91 T CA -0.935 61.218 62.100 0.089 0.000 1.002 91 T CB 2.390 71.284 68.868 0.043 0.000 1.127 91 T HN 0.365 nan 8.240 nan 0.000 0.488 92 M N 1.842 121.563 119.600 0.202 0.000 2.393 92 M HA 0.569 5.043 4.480 -0.010 0.000 0.316 92 M C -1.415 175.052 176.300 0.278 0.000 1.087 92 M CA -0.183 55.190 55.300 0.122 0.000 0.937 92 M CB 2.057 34.555 32.600 -0.169 0.000 1.668 92 M HN 0.829 nan 8.290 nan 0.000 0.438 93 Q N 3.677 123.630 119.800 0.255 0.000 2.397 93 Q HA 0.750 5.084 4.340 -0.010 0.000 0.275 93 Q C -1.562 174.670 176.000 0.388 0.000 1.090 93 Q CA -0.707 55.336 55.803 0.400 0.000 0.809 93 Q CB 3.285 32.187 28.738 0.273 0.000 1.362 93 Q HN 0.826 nan 8.270 nan 0.000 0.431 94 M N 3.411 123.285 119.600 0.457 0.000 2.446 94 M HA 0.588 5.061 4.480 -0.010 0.000 0.294 94 M C -1.972 174.411 176.300 0.138 0.000 1.158 94 M CA -0.747 54.693 55.300 0.233 0.000 0.899 94 M CB 2.073 34.839 32.600 0.278 0.000 1.687 94 M HN 0.819 nan 8.290 nan 0.000 0.455 95 M N 4.012 123.605 119.600 -0.013 0.000 2.190 95 M HA 0.683 5.157 4.480 -0.010 0.000 0.312 95 M C -1.773 174.537 176.300 0.017 0.000 0.990 95 M CA -0.646 54.540 55.300 -0.189 0.000 0.927 95 M CB 1.314 33.596 32.600 -0.530 0.000 1.571 95 M HN 0.648 nan 8.290 nan 0.000 0.427 96 F N 0.539 120.475 119.950 -0.024 0.000 2.643 96 F HA 1.041 5.561 4.527 -0.011 0.000 0.314 96 F C -0.375 175.602 175.800 0.294 0.000 1.096 96 F CA -0.023 58.052 58.000 0.126 0.000 0.953 96 F CB 1.605 40.673 39.000 0.112 0.000 1.345 96 F HN 0.976 nan 8.300 nan 0.000 0.468 97 G N -0.467 108.619 108.800 0.476 0.000 2.404 97 G HA2 0.477 4.431 3.960 -0.010 0.000 0.253 97 G HA3 0.477 4.431 3.960 -0.010 0.000 0.253 97 G C -1.750 173.439 174.900 0.482 0.000 1.253 97 G CA -0.272 45.066 45.100 0.396 0.000 0.917 97 G HN 1.898 nan 8.290 nan 0.000 0.480 98 c N -1.147 117.687 118.600 0.390 0.000 3.239 98 c HA 0.880 5.444 4.570 -0.010 0.000 0.317 98 c C -1.663 172.623 174.090 0.326 0.000 1.310 98 c CA -1.150 55.401 56.329 0.370 0.000 1.371 98 c CB 1.608 44.272 42.510 0.257 0.000 1.714 98 c HN 0.818 nan 8.230 nan 0.000 0.473 99 D N 1.089 121.682 120.400 0.321 0.000 2.342 99 D HA 0.709 5.343 4.640 -0.010 0.000 0.243 99 D C -0.505 175.904 176.300 0.181 0.000 1.019 99 D CA -0.032 54.117 54.000 0.249 0.000 0.864 99 D CB 2.045 43.012 40.800 0.279 0.000 1.315 99 D HN 0.895 nan 8.370 nan 0.000 0.468 100 I N -1.404 119.266 120.570 0.165 0.000 2.474 100 I HA 0.573 4.737 4.170 -0.010 0.000 0.294 100 I C -1.288 174.906 176.117 0.129 0.000 1.005 100 I CA -0.887 60.494 61.300 0.134 0.000 1.113 100 I CB 1.143 39.211 38.000 0.113 0.000 1.289 100 I HN -0.035 nan 8.210 nan 0.000 0.436 101 L N 4.825 126.119 121.223 0.119 0.000 2.322 101 L HA 0.415 4.749 4.340 -0.010 0.000 0.269 101 L C 1.434 178.280 176.870 -0.041 0.000 1.012 101 L CA -0.325 54.582 54.840 0.111 0.000 0.815 101 L CB 1.654 43.910 42.059 0.329 0.000 1.295 101 L HN 0.820 nan 8.230 nan 0.000 0.438 102 E N 0.064 120.071 120.200 -0.322 0.000 2.209 102 E HA -0.244 4.100 4.350 -0.010 0.000 0.196 102 E C 0.471 176.959 176.600 -0.186 0.000 0.993 102 E CA 1.522 57.722 56.400 -0.333 0.000 0.819 102 E CB -0.200 29.156 29.700 -0.574 0.000 0.745 102 E HN 0.761 nan 8.360 nan 0.000 0.477 103 D N -0.107 120.245 120.400 -0.080 0.000 2.363 103 D HA 0.028 4.661 4.640 -0.010 0.000 0.226 103 D C 1.391 177.728 176.300 0.062 0.000 1.020 103 D CA 0.798 54.841 54.000 0.071 0.000 0.892 103 D CB 0.304 41.258 40.800 0.256 0.000 0.900 103 D HN 0.417 nan 8.370 nan 0.000 0.531 104 G N -0.290 108.535 108.800 0.043 0.000 2.194 104 G HA2 -0.261 3.692 3.960 -0.010 0.000 0.236 104 G HA3 -0.261 3.692 3.960 -0.010 0.000 0.236 104 G C 0.416 175.349 174.900 0.055 0.000 0.987 104 G CA 0.348 45.472 45.100 0.040 0.000 0.635 104 G HN 0.841 nan 8.290 nan 0.000 0.520 105 S N 0.147 115.896 115.700 0.082 0.000 2.693 105 S HA 0.841 5.305 4.470 -0.010 0.000 0.276 105 S C 0.268 174.917 174.600 0.081 0.000 1.192 105 S CA -0.114 58.131 58.200 0.076 0.000 0.994 105 S CB 2.040 65.289 63.200 0.081 0.000 1.012 105 S HN 1.606 nan 8.310 nan 0.000 0.550 106 I N -2.245 118.363 120.570 0.063 0.000 3.042 106 I HA 0.778 4.942 4.170 -0.010 0.000 0.310 106 I C -0.937 175.205 176.117 0.042 0.000 1.117 106 I CA -1.320 60.022 61.300 0.070 0.000 1.003 106 I CB 2.037 40.074 38.000 0.061 0.000 1.228 106 I HN 0.442 nan 8.210 nan 0.000 0.443 107 R N 2.056 122.583 120.500 0.045 0.000 2.795 107 R HA 0.736 5.070 4.340 -0.010 0.000 0.275 107 R C -0.691 175.536 176.300 -0.122 0.000 0.981 107 R CA -0.889 55.161 56.100 -0.084 0.000 0.917 107 R CB 2.014 32.245 30.300 -0.113 0.000 1.202 107 R HN 1.038 nan 8.270 nan 0.000 0.469 108 G N 0.953 109.571 108.800 -0.303 0.000 2.482 108 G HA2 0.680 4.633 3.960 -0.010 0.000 0.317 108 G HA3 0.680 4.633 3.960 -0.010 0.000 0.317 108 G C -1.618 172.999 174.900 -0.471 0.000 1.241 108 G CA -0.299 44.704 45.100 -0.162 0.000 0.967 108 G HN 0.330 nan 8.290 nan 0.000 0.482 109 Y N 0.044 120.448 120.300 0.172 0.000 2.457 109 Y HA 0.582 5.126 4.550 -0.009 0.000 0.343 109 Y C -0.759 175.248 175.900 0.179 0.000 0.994 109 Y CA -1.025 57.156 58.100 0.134 0.000 1.031 109 Y CB 3.225 41.742 38.460 0.096 0.000 1.246 109 Y HN 0.506 nan 8.280 nan 0.000 0.449 110 D N 2.274 122.820 120.400 0.245 0.000 2.333 110 D HA 0.263 4.897 4.640 -0.010 0.000 0.225 110 D C -1.545 174.792 176.300 0.061 0.000 1.345 110 D CA -0.367 53.684 54.000 0.086 0.000 0.971 110 D CB 0.880 41.642 40.800 -0.063 0.000 1.451 110 D HN 0.666 nan 8.370 nan 0.000 0.561 111 Q N 2.027 121.817 119.800 -0.017 0.000 2.372 111 Q HA 0.542 4.876 4.340 -0.010 0.000 0.273 111 Q C -1.168 174.813 176.000 -0.031 0.000 1.078 111 Q CA -0.868 54.981 55.803 0.077 0.000 0.806 111 Q CB 2.716 31.520 28.738 0.111 0.000 1.332 111 Q HN 0.402 nan 8.270 nan 0.000 0.435 112 Y N -0.168 120.262 120.300 0.217 0.000 2.524 112 Y HA 0.831 5.374 4.550 -0.012 0.000 0.344 112 Y C -0.317 175.743 175.900 0.265 0.000 1.012 112 Y CA -1.073 57.181 58.100 0.256 0.000 1.068 112 Y CB 2.257 40.918 38.460 0.336 0.000 1.249 112 Y HN 0.661 nan 8.280 nan 0.000 0.468 113 A N 2.146 125.195 122.820 0.381 0.000 2.455 113 A HA 0.696 5.010 4.320 -0.010 0.000 0.300 113 A C -2.263 175.457 177.584 0.226 0.000 1.040 113 A CA -0.548 51.667 52.037 0.296 0.000 0.697 113 A CB 1.013 20.132 19.000 0.198 0.000 1.265 113 A HN 0.588 nan 8.150 nan 0.000 0.407 114 F N 1.895 121.847 119.950 0.003 0.000 2.482 114 F HA 0.544 5.071 4.527 -0.001 0.000 0.331 114 F C -0.024 175.729 175.800 -0.079 0.000 1.115 114 F CA -0.653 57.271 58.000 -0.127 0.000 0.955 114 F CB 1.189 40.006 39.000 -0.305 0.000 1.136 114 F HN 0.742 nan 8.300 nan 0.000 0.452 115 D N 4.393 124.324 120.400 -0.782 0.000 2.751 115 D HA -0.173 4.461 4.640 -0.010 0.000 0.233 115 D C 1.196 177.336 176.300 -0.266 0.000 1.149 115 D CA 1.806 55.440 54.000 -0.609 0.000 0.682 115 D CB -1.219 39.059 40.800 -0.870 0.000 1.068 115 D HN 1.294 nan 8.370 nan 0.000 0.429 116 G N -1.068 107.656 108.800 -0.126 0.000 2.148 116 G HA2 -0.361 3.593 3.960 -0.010 0.000 0.254 116 G HA3 -0.361 3.593 3.960 -0.010 0.000 0.254 116 G C 0.159 175.059 174.900 0.000 0.000 0.981 116 G CA 0.432 45.514 45.100 -0.030 0.000 0.670 116 G HN 0.392 nan 8.290 nan 0.000 0.528 117 R N 0.779 121.280 120.500 0.001 0.000 2.637 117 R HA 0.407 4.741 4.340 -0.010 0.000 0.291 117 R C -0.265 176.115 176.300 0.135 0.000 0.963 117 R CA -1.145 54.984 56.100 0.048 0.000 0.901 117 R CB 0.746 31.053 30.300 0.012 0.000 1.160 117 R HN 0.247 nan 8.270 nan 0.000 0.457 118 D N 1.649 122.133 120.400 0.141 0.000 2.506 118 D HA -0.099 4.535 4.640 -0.010 0.000 0.234 118 D C 0.329 176.790 176.300 0.269 0.000 1.143 118 D CA 0.805 54.918 54.000 0.189 0.000 0.871 118 D CB 0.710 41.590 40.800 0.132 0.000 1.190 118 D HN 0.376 nan 8.370 nan 0.000 0.459 119 F N 1.903 121.938 119.950 0.142 0.000 2.463 119 F HA 0.288 4.810 4.527 -0.010 0.000 0.271 119 F C -0.580 175.261 175.800 0.068 0.000 0.888 119 F CA 0.019 58.093 58.000 0.125 0.000 1.149 119 F CB 0.476 39.560 39.000 0.140 0.000 1.071 119 F HN 0.299 nan 8.300 nan 0.000 0.802 120 L N 0.368 121.644 121.223 0.088 0.000 2.582 120 L HA 0.766 5.100 4.340 -0.010 0.000 0.257 120 L C -1.688 175.372 176.870 0.317 0.000 0.974 120 L CA -0.346 54.490 54.840 -0.006 0.000 0.851 120 L CB 1.896 43.789 42.059 -0.276 0.000 1.424 120 L HN 0.247 nan 8.230 nan 0.000 0.412 121 A N 2.243 125.234 122.820 0.285 0.000 2.539 121 A HA 0.830 5.144 4.320 -0.010 0.000 0.296 121 A C -2.040 175.767 177.584 0.372 0.000 1.073 121 A CA -0.406 51.821 52.037 0.317 0.000 0.700 121 A CB 1.394 20.498 19.000 0.173 0.000 1.296 121 A HN 0.675 nan 8.150 nan 0.000 0.405 122 F N 0.967 120.968 119.950 0.085 0.000 2.520 122 F HA 0.621 5.141 4.527 -0.011 0.000 0.322 122 F C -0.845 174.863 175.800 -0.154 0.000 1.103 122 F CA -0.751 57.138 58.000 -0.186 0.000 0.926 122 F CB 1.927 40.741 39.000 -0.310 0.000 1.154 122 F HN 0.568 nan 8.300 nan 0.000 0.453 123 D N 6.333 126.166 120.400 -0.946 0.000 2.427 123 D HA 0.171 4.805 4.640 -0.010 0.000 0.226 123 D C 1.046 176.712 176.300 -1.057 0.000 1.076 123 D CA -0.309 53.257 54.000 -0.722 0.000 0.849 123 D CB 1.160 41.707 40.800 -0.420 0.000 1.052 123 D HN 0.754 nan 8.370 nan 0.000 0.515 124 M N 2.870 122.061 119.600 -0.682 0.000 2.108 124 M HA -0.183 4.291 4.480 -0.010 0.000 0.261 124 M C 0.588 176.740 176.300 -0.247 0.000 1.066 124 M CA 1.721 56.809 55.300 -0.352 0.000 1.107 124 M CB 0.154 32.724 32.600 -0.051 0.000 1.356 124 M HN 0.376 nan 8.290 nan 0.000 0.406 125 D N -0.124 120.142 120.400 -0.223 0.000 2.144 125 D HA -0.116 4.518 4.640 -0.010 0.000 0.199 125 D C 1.920 178.140 176.300 -0.132 0.000 0.984 125 D CA 2.110 56.027 54.000 -0.138 0.000 0.834 125 D CB -0.181 40.546 40.800 -0.121 0.000 0.955 125 D HN 0.576 nan 8.370 nan 0.000 0.465 126 T N -2.975 111.462 114.554 -0.195 0.000 3.040 126 T HA 0.155 4.499 4.350 -0.010 0.000 0.250 126 T C 1.076 175.683 174.700 -0.156 0.000 1.058 126 T CA -0.149 61.863 62.100 -0.147 0.000 0.988 126 T CB -0.106 68.678 68.868 -0.139 0.000 0.993 126 T HN 0.056 nan 8.240 nan 0.000 0.519 127 M N 2.281 121.718 119.600 -0.272 0.000 2.302 127 M HA -0.152 4.322 4.480 -0.010 0.000 0.200 127 M C -0.227 175.984 176.300 -0.149 0.000 0.366 127 M CA 0.830 56.014 55.300 -0.193 0.000 0.440 127 M CB -2.261 30.396 32.600 0.095 0.000 1.475 127 M HN 0.698 nan 8.290 nan 0.000 0.905 128 T N -2.633 111.685 114.554 -0.394 0.000 2.908 128 T HA 0.812 5.155 4.350 -0.010 0.000 0.290 128 T C -0.467 174.065 174.700 -0.280 0.000 1.034 128 T CA -0.840 61.158 62.100 -0.170 0.000 1.010 128 T CB 1.802 70.630 68.868 -0.067 0.000 1.068 128 T HN 0.139 nan 8.240 nan 0.000 0.481 129 F N 0.666 120.725 119.950 0.181 0.000 2.399 129 F HA 0.630 5.150 4.527 -0.011 0.000 0.328 129 F C 0.928 176.751 175.800 0.039 0.000 1.084 129 F CA -0.569 57.535 58.000 0.174 0.000 1.053 129 F CB 2.095 41.216 39.000 0.201 0.000 1.209 129 F HN 0.583 nan 8.300 nan 0.000 0.502 130 T N 1.744 116.416 114.554 0.197 0.000 2.879 130 T HA 0.677 5.021 4.350 -0.010 0.000 0.290 130 T C -0.618 174.085 174.700 0.006 0.000 0.993 130 T CA -0.681 61.460 62.100 0.068 0.000 0.975 130 T CB 1.426 70.316 68.868 0.037 0.000 0.981 130 T HN 0.727 nan 8.240 nan 0.000 0.439 131 A N 1.738 124.514 122.820 -0.074 0.000 2.303 131 A HA 0.789 5.102 4.320 -0.010 0.000 0.317 131 A C 1.261 178.775 177.584 -0.118 0.000 1.149 131 A CA -0.436 51.489 52.037 -0.188 0.000 0.822 131 A CB 0.532 19.381 19.000 -0.253 0.000 1.131 131 A HN 1.000 nan 8.150 nan 0.000 0.493 132 A N 1.123 123.866 122.820 -0.128 0.000 2.178 132 A HA 0.406 4.720 4.320 -0.010 0.000 0.211 132 A C 0.371 177.954 177.584 -0.002 0.000 1.157 132 A CA 1.368 53.389 52.037 -0.026 0.000 0.780 132 A CB -0.439 18.582 19.000 0.034 0.000 0.828 132 A HN 1.035 nan 8.150 nan 0.000 0.476 133 D N -5.072 115.307 120.400 -0.035 0.000 2.710 133 D HA 0.329 4.963 4.640 -0.010 0.000 0.276 133 D C -2.874 173.389 176.300 -0.062 0.000 1.267 133 D CA -1.153 52.851 54.000 0.005 0.000 0.772 133 D CB 0.292 41.164 40.800 0.120 0.000 1.299 133 D HN -0.225 nan 8.370 nan 0.000 0.421 134 P HA -0.039 nan 4.420 nan 0.000 0.222 134 P C 1.238 178.443 177.300 -0.158 0.000 1.147 134 P CA 0.495 63.539 63.100 -0.094 0.000 0.790 134 P CB 0.283 31.945 31.700 -0.063 0.000 0.780 135 V N 0.217 120.009 119.914 -0.203 0.000 2.346 135 V HA -0.171 3.943 4.120 -0.010 0.000 0.244 135 V C 2.435 178.334 176.094 -0.327 0.000 1.037 135 V CA 2.062 64.145 62.300 -0.362 0.000 1.029 135 V CB -1.632 29.696 31.823 -0.825 0.000 0.663 135 V HN 0.080 nan 8.190 nan 0.000 0.454 136 A N 0.013 122.651 122.820 -0.303 0.000 2.024 136 A HA -0.282 4.032 4.320 -0.010 0.000 0.220 136 A C 2.123 179.386 177.584 -0.535 0.000 1.164 136 A CA 2.081 53.742 52.037 -0.627 0.000 0.643 136 A CB -0.529 17.908 19.000 -0.938 0.000 0.806 136 A HN 0.587 nan 8.150 nan 0.000 0.451 137 E N 0.279 120.276 120.200 -0.339 0.000 2.209 137 E HA -0.157 4.187 4.350 -0.010 0.000 0.196 137 E C 1.579 178.016 176.600 -0.272 0.000 0.993 137 E CA 1.267 57.508 56.400 -0.265 0.000 0.819 137 E CB -0.431 29.166 29.700 -0.172 0.000 0.745 137 E HN 0.697 nan 8.360 nan 0.000 0.477 138 I N -0.138 120.267 120.570 -0.276 0.000 2.179 138 I HA -0.291 3.873 4.170 -0.010 0.000 0.242 138 I C 2.206 178.125 176.117 -0.330 0.000 1.088 138 I CA 1.601 62.751 61.300 -0.250 0.000 1.357 138 I CB -0.478 37.388 38.000 -0.223 0.000 1.051 138 I HN 0.139 nan 8.210 nan 0.000 0.409 139 T N 0.662 114.938 114.554 -0.462 0.000 2.737 139 T HA -0.190 4.154 4.350 -0.010 0.000 0.265 139 T C 2.009 176.191 174.700 -0.863 0.000 1.038 139 T CA 1.129 62.780 62.100 -0.748 0.000 1.144 139 T CB -0.186 68.159 68.868 -0.872 0.000 0.866 139 T HN 0.231 nan 8.240 nan 0.000 0.434 140 K N 1.412 121.416 120.400 -0.660 0.000 2.020 140 K HA -0.157 4.157 4.320 -0.010 0.000 0.212 140 K C 2.347 178.788 176.600 -0.265 0.000 1.050 140 K CA 1.501 57.514 56.287 -0.457 0.000 0.929 140 K CB -0.213 32.130 32.500 -0.261 0.000 0.714 140 K HN 0.269 nan 8.250 nan 0.000 0.443 141 R N -0.025 120.350 120.500 -0.209 0.000 2.090 141 R HA -0.023 4.311 4.340 -0.010 0.000 0.228 141 R C 2.638 178.890 176.300 -0.079 0.000 1.110 141 R CA 1.084 57.123 56.100 -0.102 0.000 0.973 141 R CB -0.147 30.098 30.300 -0.093 0.000 0.869 141 R HN 0.236 nan 8.270 nan 0.000 0.440 142 R N -0.431 119.985 120.500 -0.139 0.000 2.073 142 R HA -0.150 4.184 4.340 -0.010 0.000 0.234 142 R C 1.993 178.311 176.300 0.029 0.000 1.134 142 R CA 1.438 57.501 56.100 -0.063 0.000 0.952 142 R CB -0.168 30.074 30.300 -0.096 0.000 0.850 142 R HN 0.246 nan 8.270 nan 0.000 0.433 143 W N 1.687 122.730 121.300 -0.428 0.000 2.381 143 W HA -0.138 4.515 4.660 -0.010 0.000 0.301 143 W C 2.227 178.649 176.519 -0.161 0.000 1.205 143 W CA 1.210 58.191 57.345 -0.607 0.000 1.285 143 W CB -0.772 28.003 29.460 -1.141 0.000 1.133 143 W HN 0.294 nan 8.180 nan 0.000 0.521 144 E N -1.156 119.135 120.200 0.151 0.000 2.106 144 E HA -0.156 4.188 4.350 -0.010 0.000 0.192 144 E C 1.655 178.373 176.600 0.197 0.000 0.984 144 E CA 1.882 58.448 56.400 0.277 0.000 0.806 144 E CB -1.009 28.859 29.700 0.280 0.000 0.750 144 E HN 0.021 nan 8.360 nan 0.000 0.458 145 T N 1.234 115.863 114.554 0.125 0.000 2.915 145 T HA -0.090 4.254 4.350 -0.010 0.000 0.269 145 T C 1.537 176.305 174.700 0.112 0.000 1.071 145 T CA 1.163 63.321 62.100 0.096 0.000 1.132 145 T CB -0.085 68.816 68.868 0.055 0.000 0.878 145 T HN 0.239 nan 8.240 nan 0.000 0.479 146 E N 0.269 120.562 120.200 0.155 0.000 2.153 146 E HA -0.063 4.281 4.350 -0.010 0.000 0.194 146 E C 2.185 178.872 176.600 0.145 0.000 0.988 146 E CA 0.888 57.388 56.400 0.167 0.000 0.811 146 E CB -0.339 29.533 29.700 0.287 0.000 0.746 146 E HN 0.608 nan 8.360 nan 0.000 0.466 147 G N 0.765 109.678 108.800 0.188 0.000 2.458 147 G HA2 -0.446 3.508 3.960 -0.010 0.000 0.237 147 G HA3 -0.446 3.508 3.960 -0.010 0.000 0.237 147 G C 1.482 176.467 174.900 0.142 0.000 1.113 147 G CA 1.519 46.715 45.100 0.158 0.000 0.655 147 G HN 0.463 nan 8.290 nan 0.000 0.513 148 T N -2.005 112.595 114.554 0.076 0.000 2.857 148 T HA 0.006 4.350 4.350 -0.010 0.000 0.266 148 T C 1.971 176.609 174.700 -0.103 0.000 1.048 148 T CA 1.847 63.905 62.100 -0.071 0.000 1.139 148 T CB -0.392 68.338 68.868 -0.229 0.000 0.874 148 T HN 0.522 nan 8.240 nan 0.000 0.455 149 Y N 2.145 122.414 120.300 -0.050 0.000 2.128 149 Y HA 0.073 4.617 4.550 -0.010 0.000 0.284 149 Y C 3.157 179.147 175.900 0.150 0.000 1.154 149 Y CA 1.025 59.095 58.100 -0.051 0.000 1.149 149 Y CB -0.819 37.493 38.460 -0.247 0.000 0.976 149 Y HN 0.336 nan 8.280 nan 0.000 0.505 150 A N 0.091 123.172 122.820 0.435 0.000 1.902 150 A HA -0.165 4.149 4.320 -0.010 0.000 0.217 150 A C 2.111 179.827 177.584 0.220 0.000 1.181 150 A CA 1.660 53.889 52.037 0.320 0.000 0.623 150 A CB -0.421 18.873 19.000 0.489 0.000 0.818 150 A HN 0.336 nan 8.150 nan 0.000 0.443 151 E N 0.092 120.380 120.200 0.147 0.000 2.077 151 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 151 E C 2.225 178.840 176.600 0.024 0.000 0.989 151 E CA 1.025 57.474 56.400 0.082 0.000 0.800 151 E CB -0.373 29.339 29.700 0.020 0.000 0.746 151 E HN 0.583 nan 8.360 nan 0.000 0.452 152 R N -0.635 119.814 120.500 -0.085 0.000 2.075 152 R HA -0.106 4.228 4.340 -0.010 0.000 0.232 152 R C 2.270 178.424 176.300 -0.244 0.000 1.126 152 R CA 1.139 57.103 56.100 -0.225 0.000 0.963 152 R CB -0.326 29.721 30.300 -0.422 0.000 0.858 152 R HN 0.263 nan 8.270 nan 0.000 0.435 153 W N 1.369 122.568 121.300 -0.170 0.000 2.436 153 W HA -0.056 4.598 4.660 -0.010 0.000 0.284 153 W C 2.377 178.903 176.519 0.012 0.000 1.225 153 W CA 0.623 57.836 57.345 -0.220 0.000 1.271 153 W CB 0.007 29.059 29.460 -0.680 0.000 1.114 153 W HN 0.067 nan 8.180 nan 0.000 0.559 154 K N 0.003 120.598 120.400 0.325 0.000 2.032 154 K HA -0.317 3.997 4.320 -0.010 0.000 0.209 154 K C 1.907 178.637 176.600 0.217 0.000 1.048 154 K CA 2.165 58.652 56.287 0.334 0.000 0.927 154 K CB -0.496 32.170 32.500 0.276 0.000 0.712 154 K HN 0.209 nan 8.250 nan 0.000 0.441 155 H N 0.244 119.350 119.070 0.061 0.000 2.321 155 H HA -0.111 4.439 4.556 -0.010 0.000 0.300 155 H C 1.960 177.294 175.328 0.010 0.000 1.087 155 H CA 2.221 58.273 56.048 0.007 0.000 1.319 155 H CB -0.018 29.708 29.762 -0.061 0.000 1.379 155 H HN 0.320 nan 8.280 nan 0.000 0.501 156 E N 0.096 120.275 120.200 -0.035 0.000 2.077 156 E HA -0.101 4.243 4.350 -0.010 0.000 0.193 156 E C 2.166 178.825 176.600 0.098 0.000 0.989 156 E CA 1.482 57.830 56.400 -0.086 0.000 0.800 156 E CB -0.193 29.330 29.700 -0.294 0.000 0.746 156 E HN 0.615 nan 8.360 nan 0.000 0.452 157 L N -1.649 119.716 121.223 0.235 0.000 2.168 157 L HA 0.170 4.504 4.340 -0.010 0.000 0.203 157 L C 2.328 179.299 176.870 0.169 0.000 1.078 157 L CA 0.974 55.994 54.840 0.301 0.000 0.780 157 L CB -0.325 41.965 42.059 0.384 0.000 0.939 157 L HN 0.228 nan 8.230 nan 0.000 0.451 158 G N -1.520 107.346 108.800 0.109 0.000 2.683 158 G HA2 -0.022 3.931 3.960 -0.010 0.000 0.213 158 G HA3 -0.022 3.931 3.960 -0.010 0.000 0.213 158 G C 1.362 176.263 174.900 0.000 0.000 1.142 158 G CA 0.765 45.903 45.100 0.063 0.000 0.793 158 G HN 0.218 nan 8.290 nan 0.000 0.534 159 T N -0.267 114.231 114.554 -0.092 0.000 3.238 159 T HA 0.068 4.412 4.350 -0.010 0.000 0.242 159 T C 2.450 177.040 174.700 -0.184 0.000 0.980 159 T CA 0.579 62.578 62.100 -0.167 0.000 1.235 159 T CB -0.093 68.600 68.868 -0.292 0.000 1.069 159 T HN -0.061 nan 8.240 nan 0.000 0.407 160 V N 1.549 121.291 119.914 -0.286 0.000 2.307 160 V HA -0.184 3.930 4.120 -0.010 0.000 0.245 160 V C 2.817 178.901 176.094 -0.017 0.000 1.045 160 V CA 1.735 63.939 62.300 -0.159 0.000 1.024 160 V CB -0.720 31.004 31.823 -0.166 0.000 0.651 160 V HN 0.705 nan 8.190 nan 0.000 0.449 161 c N 0.787 119.432 118.600 0.076 0.000 2.432 161 c HA -0.115 4.449 4.570 -0.010 0.000 0.277 161 c C 2.872 177.018 174.090 0.093 0.000 1.249 161 c CA 1.548 57.990 56.329 0.189 0.000 1.725 161 c CB -0.910 41.789 42.510 0.315 0.000 2.028 161 c HN 0.563 nan 8.230 nan 0.000 0.477 162 V N -0.162 119.784 119.914 0.053 0.000 2.515 162 V HA -0.215 3.899 4.120 -0.010 0.000 0.250 162 V C 2.360 178.429 176.094 -0.042 0.000 1.058 162 V CA 2.443 64.757 62.300 0.022 0.000 1.064 162 V CB -1.337 30.505 31.823 0.032 0.000 0.675 162 V HN 0.756 nan 8.190 nan 0.000 0.461 163 Q N 0.564 120.324 119.800 -0.068 0.000 2.084 163 Q HA -0.232 4.102 4.340 -0.010 0.000 0.202 163 Q C 2.217 178.089 176.000 -0.213 0.000 0.978 163 Q CA 2.185 57.918 55.803 -0.116 0.000 0.844 163 Q CB -0.138 28.540 28.738 -0.100 0.000 0.898 163 Q HN 0.718 nan 8.270 nan 0.000 0.426 164 N N 0.537 119.106 118.700 -0.219 0.000 2.188 164 N HA -0.139 4.595 4.740 -0.010 0.000 0.184 164 N C 1.709 176.837 175.510 -0.636 0.000 1.018 164 N CA 0.715 53.479 53.050 -0.476 0.000 0.858 164 N CB -0.325 38.013 38.487 -0.249 0.000 0.989 164 N HN 0.223 nan 8.380 nan 0.000 0.426 165 L N 1.778 122.850 121.223 -0.252 0.000 2.017 165 L HA -0.086 4.248 4.340 -0.010 0.000 0.208 165 L C 2.071 178.827 176.870 -0.191 0.000 1.073 165 L CA 1.615 56.368 54.840 -0.144 0.000 0.745 165 L CB -0.497 41.559 42.059 -0.006 0.000 0.894 165 L HN -0.014 nan 8.230 nan 0.000 0.432 166 R N -0.852 119.539 120.500 -0.181 0.000 2.096 166 R HA -0.159 4.175 4.340 -0.010 0.000 0.235 166 R C 2.474 178.630 176.300 -0.240 0.000 1.127 166 R CA 1.533 57.535 56.100 -0.163 0.000 0.968 166 R CB -0.498 29.733 30.300 -0.115 0.000 0.861 166 R HN 0.396 nan 8.270 nan 0.000 0.440 167 R N 0.260 120.520 120.500 -0.400 0.000 2.080 167 R HA -0.190 4.144 4.340 -0.010 0.000 0.236 167 R C 1.653 177.615 176.300 -0.563 0.000 1.137 167 R CA 1.767 57.508 56.100 -0.598 0.000 0.943 167 R CB -0.280 29.516 30.300 -0.841 0.000 0.846 167 R HN 0.233 nan 8.270 nan 0.000 0.431 168 Y N 0.995 121.081 120.300 -0.356 0.000 2.293 168 Y HA -0.081 4.464 4.550 -0.009 0.000 0.291 168 Y C 2.241 178.051 175.900 -0.150 0.000 1.137 168 Y CA 0.652 58.593 58.100 -0.264 0.000 1.202 168 Y CB -0.531 37.705 38.460 -0.374 0.000 0.990 168 Y HN 0.040 nan 8.280 nan 0.000 0.537 169 L N -0.415 120.778 121.223 -0.050 0.000 2.046 169 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 169 L C 2.489 179.338 176.870 -0.034 0.000 1.077 169 L CA 1.755 56.536 54.840 -0.098 0.000 0.747 169 L CB -0.368 41.557 42.059 -0.224 0.000 0.896 169 L HN 0.123 nan 8.230 nan 0.000 0.432 170 E N -0.286 119.908 120.200 -0.011 0.000 2.046 170 E HA -0.187 4.157 4.350 -0.010 0.000 0.190 170 E C 2.121 178.826 176.600 0.176 0.000 0.982 170 E CA 1.478 57.919 56.400 0.068 0.000 0.800 170 E CB -0.117 29.633 29.700 0.085 0.000 0.756 170 E HN 0.482 nan 8.360 nan 0.000 0.449 171 H N -1.656 117.422 119.070 0.013 0.000 2.423 171 H HA 0.010 4.559 4.556 -0.010 0.000 0.297 171 H C 1.325 176.687 175.328 0.056 0.000 1.075 171 H CA 0.700 56.777 56.048 0.048 0.000 1.342 171 H CB 0.241 30.060 29.762 0.096 0.000 1.395 171 H HN 0.289 nan 8.280 nan 0.000 0.530 172 G N 0.250 109.165 108.800 0.190 0.000 3.337 172 G HA2 -0.034 3.920 3.960 -0.010 0.000 0.246 172 G HA3 -0.034 3.920 3.960 -0.010 0.000 0.246 172 G C 1.367 176.310 174.900 0.072 0.000 1.131 172 G CA -0.325 44.846 45.100 0.118 0.000 0.773 172 G HN 0.222 nan 8.290 nan 0.000 0.544 173 K N 0.826 121.263 120.400 0.063 0.000 2.059 173 K HA -0.149 4.165 4.320 -0.010 0.000 0.212 173 K C 2.671 179.301 176.600 0.050 0.000 1.050 173 K CA 1.773 58.087 56.287 0.045 0.000 0.927 173 K CB -0.205 32.318 32.500 0.037 0.000 0.714 173 K HN 0.190 nan 8.250 nan 0.000 0.447 174 A N 0.671 123.516 122.820 0.041 0.000 1.865 174 A HA -0.133 4.181 4.320 -0.010 0.000 0.217 174 A C 2.359 179.962 177.584 0.033 0.000 1.191 174 A CA 2.133 54.191 52.037 0.034 0.000 0.623 174 A CB -1.040 17.972 19.000 0.020 0.000 0.826 174 A HN 0.519 nan 8.150 nan 0.000 0.444 175 A N -0.642 122.186 122.820 0.014 0.000 1.930 175 A HA 0.060 4.374 4.320 -0.010 0.000 0.217 175 A C 2.146 179.727 177.584 -0.004 0.000 1.175 175 A CA 1.368 53.384 52.037 -0.034 0.000 0.627 175 A CB -0.533 18.430 19.000 -0.062 0.000 0.815 175 A HN 0.461 nan 8.150 nan 0.000 0.443 176 L N -1.065 120.206 121.223 0.079 0.000 2.141 176 L HA -0.115 4.219 4.340 -0.010 0.000 0.209 176 L C 2.327 179.355 176.870 0.265 0.000 1.094 176 L CA 1.360 56.318 54.840 0.196 0.000 0.763 176 L CB -0.211 41.937 42.059 0.149 0.000 0.908 176 L HN 0.320 nan 8.230 nan 0.000 0.437 177 K N -0.634 119.871 120.400 0.175 0.000 2.334 177 K HA 0.041 4.355 4.320 -0.010 0.000 0.195 177 K C 0.901 177.604 176.600 0.172 0.000 1.045 177 K CA -0.227 56.158 56.287 0.162 0.000 1.004 177 K CB 0.265 32.829 32.500 0.106 0.000 0.837 177 K HN 0.087 nan 8.250 nan 0.000 0.510 178 R N 2.371 122.970 120.500 0.165 0.000 2.449 178 R HA 0.041 4.375 4.340 -0.010 0.000 0.296 178 R C -0.753 175.708 176.300 0.268 0.000 1.047 178 R CA 0.219 56.414 56.100 0.157 0.000 1.018 178 R CB 0.429 30.783 30.300 0.091 0.000 0.962 178 R HN 0.012 nan 8.270 nan 0.000 0.428 179 R N 3.059 123.696 120.500 0.229 0.000 2.346 179 R HA 0.354 4.688 4.340 -0.010 0.000 0.311 179 R C -0.910 175.554 176.300 0.273 0.000 0.983 179 R CA -0.756 55.514 56.100 0.285 0.000 0.880 179 R CB 2.056 32.475 30.300 0.198 0.000 1.100 179 R HN 0.321 nan 8.270 nan 0.000 0.453 180 V N 3.568 123.693 119.914 0.351 0.000 2.409 180 V HA 0.196 4.310 4.120 -0.010 0.000 0.291 180 V C -0.022 176.226 176.094 0.257 0.000 1.020 180 V CA -0.913 61.545 62.300 0.263 0.000 0.848 180 V CB 1.551 33.515 31.823 0.234 0.000 0.990 180 V HN 0.713 nan 8.190 nan 0.000 0.430 181 Q N 5.860 125.772 119.800 0.187 0.000 2.373 181 Q HA 0.276 4.610 4.340 -0.010 0.000 0.255 181 Q C -2.258 173.804 176.000 0.104 0.000 0.980 181 Q CA -1.518 54.373 55.803 0.147 0.000 0.882 181 Q CB 1.009 29.830 28.738 0.139 0.000 1.249 181 Q HN 0.481 nan 8.270 nan 0.000 0.438 182 P HA -0.003 nan 4.420 nan 0.000 0.271 182 P C -1.090 176.252 177.300 0.069 0.000 1.216 182 P CA 0.109 63.256 63.100 0.078 0.000 0.771 182 P CB 0.660 32.310 31.700 -0.084 0.000 0.864 183 E N 1.428 121.691 120.200 0.104 0.000 2.130 183 E HA 0.306 4.650 4.350 -0.010 0.000 0.284 183 E C -0.521 176.105 176.600 0.043 0.000 1.018 183 E CA -0.788 55.653 56.400 0.069 0.000 0.817 183 E CB 1.064 30.801 29.700 0.062 0.000 1.078 183 E HN 0.207 nan 8.360 nan 0.000 0.396 184 V N 4.222 124.058 119.914 -0.129 0.000 2.435 184 V HA 0.382 4.496 4.120 -0.010 0.000 0.290 184 V C 0.099 176.085 176.094 -0.180 0.000 1.030 184 V CA -0.641 61.462 62.300 -0.328 0.000 0.881 184 V CB 1.425 32.557 31.823 -1.151 0.000 0.983 184 V HN 0.581 nan 8.190 nan 0.000 0.445 185 R N 3.384 123.886 120.500 0.004 0.000 2.599 185 R HA 0.756 5.090 4.340 -0.010 0.000 0.295 185 R C -1.789 174.621 176.300 0.183 0.000 0.963 185 R CA -0.483 55.688 56.100 0.118 0.000 0.883 185 R CB 2.119 32.518 30.300 0.165 0.000 1.171 185 R HN 0.524 nan 8.270 nan 0.000 0.450 186 V N 4.849 124.929 119.914 0.277 0.000 2.398 186 V HA 0.457 4.570 4.120 -0.010 0.000 0.286 186 V C -0.521 175.863 176.094 0.483 0.000 1.026 186 V CA -0.589 61.931 62.300 0.366 0.000 0.868 186 V CB 1.424 33.491 31.823 0.408 0.000 0.982 186 V HN 0.680 nan 8.190 nan 0.000 0.443 187 W N 3.355 124.640 121.300 -0.024 0.000 2.864 187 W HA 0.748 5.401 4.660 -0.011 0.000 0.343 187 W C -0.250 175.686 176.519 -0.972 0.000 1.109 187 W CA -0.791 56.334 57.345 -0.367 0.000 1.192 187 W CB 2.533 31.903 29.460 -0.150 0.000 1.426 187 W HN 0.716 nan 8.180 nan 0.000 0.529 188 G N 3.222 110.488 108.800 -2.557 0.000 2.513 188 G HA2 0.540 4.494 3.960 -0.010 0.000 0.317 188 G HA3 0.540 4.494 3.960 -0.010 0.000 0.317 188 G C -2.010 172.250 174.900 -1.067 0.000 1.277 188 G CA -0.634 43.330 45.100 -1.894 0.000 0.955 188 G HN 0.276 nan 8.290 nan 0.000 0.484 189 K N 0.735 120.822 120.400 -0.522 0.000 2.507 189 K HA 0.345 4.659 4.320 -0.010 0.000 0.251 189 K C -0.838 175.656 176.600 -0.176 0.000 0.943 189 K CA -0.596 55.557 56.287 -0.224 0.000 0.794 189 K CB 2.220 34.690 32.500 -0.049 0.000 1.188 189 K HN 0.543 nan 8.250 nan 0.000 0.428 190 E N 2.417 122.550 120.200 -0.113 0.000 2.216 190 E HA 0.695 5.039 4.350 -0.010 0.000 0.279 190 E C -1.539 175.028 176.600 -0.054 0.000 0.997 190 E CA -0.764 55.584 56.400 -0.087 0.000 0.817 190 E CB 1.315 30.979 29.700 -0.060 0.000 1.096 190 E HN 0.599 nan 8.360 nan 0.000 0.393 191 A N 4.235 127.020 122.820 -0.057 0.000 2.465 191 A HA 0.373 4.687 4.320 -0.010 0.000 0.292 191 A C -0.592 176.967 177.584 -0.041 0.000 1.041 191 A CA -0.444 51.569 52.037 -0.040 0.000 0.718 191 A CB 1.161 20.139 19.000 -0.037 0.000 1.266 191 A HN 0.806 nan 8.150 nan 0.000 0.403 192 D N 1.436 121.818 120.400 -0.030 0.000 2.772 192 D HA -0.109 4.525 4.640 -0.010 0.000 0.233 192 D C 1.247 177.527 176.300 -0.033 0.000 1.143 192 D CA 3.036 57.019 54.000 -0.028 0.000 0.700 192 D CB -1.022 39.761 40.800 -0.028 0.000 1.076 192 D HN 2.349 nan 8.370 nan 0.000 0.430 193 G N -1.261 107.519 108.800 -0.035 0.000 2.179 193 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.260 193 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.260 193 G C 0.418 175.288 174.900 -0.050 0.000 0.977 193 G CA 0.279 45.358 45.100 -0.036 0.000 0.641 193 G HN 0.592 nan 8.290 nan 0.000 0.533 194 I N 0.588 121.118 120.570 -0.066 0.000 2.406 194 I HA 0.510 4.674 4.170 -0.010 0.000 0.290 194 I C -0.118 175.924 176.117 -0.125 0.000 0.999 194 I CA -1.155 60.088 61.300 -0.095 0.000 1.124 194 I CB 1.767 39.709 38.000 -0.098 0.000 1.289 194 I HN 0.049 nan 8.210 nan 0.000 0.441 195 L N 6.679 127.805 121.223 -0.161 0.000 2.260 195 L HA 0.414 4.748 4.340 -0.010 0.000 0.289 195 L C -0.090 176.593 176.870 -0.311 0.000 1.057 195 L CA 0.480 55.188 54.840 -0.219 0.000 0.811 195 L CB 0.980 42.916 42.059 -0.204 0.000 1.184 195 L HN 0.521 nan 8.230 nan 0.000 0.429 196 T N 6.791 121.161 114.554 -0.306 0.000 2.743 196 T HA 0.439 4.783 4.350 -0.010 0.000 0.293 196 T C 0.063 174.492 174.700 -0.453 0.000 0.945 196 T CA -0.219 61.676 62.100 -0.342 0.000 1.030 196 T CB 0.249 68.982 68.868 -0.224 0.000 0.912 196 T HN 0.422 nan 8.240 nan 0.000 0.483 197 L N 3.085 123.957 121.223 -0.584 0.000 2.289 197 L HA 0.496 4.830 4.340 -0.010 0.000 0.285 197 L C 0.317 176.993 176.870 -0.324 0.000 1.049 197 L CA -0.535 53.926 54.840 -0.632 0.000 0.804 197 L CB 1.300 42.754 42.059 -1.009 0.000 1.195 197 L HN 0.580 nan 8.230 nan 0.000 0.428 198 S N 1.696 117.388 115.700 -0.013 0.000 2.502 198 S HA 0.362 4.825 4.470 -0.010 0.000 0.304 198 S C -0.950 173.912 174.600 0.437 0.000 1.097 198 S CA -0.532 57.817 58.200 0.249 0.000 1.045 198 S CB 1.797 65.154 63.200 0.261 0.000 1.019 198 S HN 0.670 nan 8.310 nan 0.000 0.481 199 c N 5.220 124.071 118.600 0.420 0.000 2.301 199 c HA 0.517 5.081 4.570 -0.010 0.000 0.323 199 c C -0.606 173.514 174.090 0.049 0.000 1.265 199 c CA -0.441 56.000 56.329 0.186 0.000 1.503 199 c CB -0.805 41.638 42.510 -0.112 0.000 2.195 199 c HN 0.912 nan 8.230 nan 0.000 0.477 200 H N 3.824 122.875 119.070 -0.033 0.000 2.505 200 H HA 0.548 5.097 4.556 -0.012 0.000 0.338 200 H C -0.155 175.010 175.328 -0.272 0.000 1.057 200 H CA -0.168 55.773 56.048 -0.179 0.000 1.202 200 H CB 1.968 31.671 29.762 -0.098 0.000 1.466 200 H HN 0.814 nan 8.280 nan 0.000 0.499 201 A N 5.012 127.621 122.820 -0.352 0.000 2.249 201 A HA 0.284 4.597 4.320 -0.010 0.000 0.314 201 A C -0.580 176.896 177.584 -0.179 0.000 1.290 201 A CA -0.607 51.306 52.037 -0.206 0.000 0.893 201 A CB 0.222 19.074 19.000 -0.246 0.000 1.165 201 A HN 0.737 nan 8.150 nan 0.000 0.530 202 H N 1.371 120.459 119.070 0.029 0.000 2.476 202 H HA 0.434 4.984 4.556 -0.010 0.000 0.328 202 H C 1.001 176.403 175.328 0.123 0.000 1.073 202 H CA 0.615 56.731 56.048 0.114 0.000 1.229 202 H CB 1.652 31.489 29.762 0.125 0.000 1.432 202 H HN 1.250 nan 8.280 nan 0.000 0.477 203 G N 3.570 112.449 108.800 0.132 0.000 2.212 203 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.255 203 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.255 203 G C -0.113 174.821 174.900 0.056 0.000 1.062 203 G CA 0.195 45.321 45.100 0.044 0.000 0.815 203 G HN 0.568 nan 8.290 nan 0.000 0.497 204 F N -1.258 118.721 119.950 0.048 0.000 2.403 204 F HA 0.877 5.397 4.527 -0.010 0.000 0.326 204 F C -0.123 175.818 175.800 0.236 0.000 1.081 204 F CA -2.552 55.427 58.000 -0.036 0.000 1.041 204 F CB 1.109 39.824 39.000 -0.475 0.000 1.234 204 F HN 0.214 nan 8.300 nan 0.000 0.503 205 Y N 2.652 123.183 120.300 0.384 0.000 2.436 205 Y HA 0.432 4.975 4.550 -0.011 0.000 0.327 205 Y C -2.912 173.288 175.900 0.500 0.000 1.138 205 Y CA -2.390 55.965 58.100 0.424 0.000 1.042 205 Y CB 2.157 40.757 38.460 0.233 0.000 1.302 205 Y HN 0.532 nan 8.280 nan 0.000 0.439 206 P HA 0.162 nan 4.420 nan 0.000 0.286 206 P C 0.107 177.353 177.300 -0.090 0.000 1.293 206 P CA 0.001 62.549 63.100 -0.921 0.000 0.770 206 P CB 1.187 32.508 31.700 -0.632 0.000 1.206 207 R N -0.190 120.170 120.500 -0.233 0.000 2.075 207 R HA 0.019 4.353 4.340 -0.010 0.000 0.232 207 R C -1.148 175.154 176.300 0.004 0.000 1.126 207 R CA 0.871 56.805 56.100 -0.276 0.000 0.963 207 R CB -1.731 28.158 30.300 -0.685 0.000 0.858 207 R HN 0.450 nan 8.270 nan 0.000 0.435 208 P HA 0.017 nan 4.420 nan 0.000 0.263 208 P C -0.836 176.454 177.300 -0.016 0.000 1.195 208 P CA 0.917 63.978 63.100 -0.065 0.000 0.762 208 P CB 0.631 32.262 31.700 -0.114 0.000 0.799 209 I N 2.061 122.589 120.570 -0.070 0.000 2.913 209 I HA 0.517 4.681 4.170 -0.010 0.000 0.302 209 I C -0.900 175.131 176.117 -0.143 0.000 1.246 209 I CA -0.541 60.664 61.300 -0.158 0.000 1.010 209 I CB 2.435 40.124 38.000 -0.518 0.000 1.259 209 I HN 0.315 nan 8.210 nan 0.000 0.434 210 T N 4.534 119.013 114.554 -0.125 0.000 2.893 210 T HA 0.745 5.089 4.350 -0.010 0.000 0.291 210 T C -0.877 173.794 174.700 -0.049 0.000 1.028 210 T CA -0.578 61.471 62.100 -0.086 0.000 0.995 210 T CB 1.546 70.375 68.868 -0.064 0.000 1.051 210 T HN 0.390 nan 8.240 nan 0.000 0.470 211 I N 1.976 122.571 120.570 0.042 0.000 2.534 211 I HA 0.527 4.691 4.170 -0.010 0.000 0.288 211 I C -0.486 175.774 176.117 0.238 0.000 1.077 211 I CA -0.780 60.565 61.300 0.075 0.000 1.051 211 I CB 2.430 40.465 38.000 0.058 0.000 1.234 211 I HN 0.674 nan 8.210 nan 0.000 0.425 212 S N 3.822 119.567 115.700 0.075 0.000 2.541 212 S HA 0.523 4.987 4.470 -0.010 0.000 0.280 212 S C -1.565 173.027 174.600 -0.013 0.000 1.112 212 S CA -0.640 57.654 58.200 0.156 0.000 0.925 212 S CB 1.646 64.943 63.200 0.161 0.000 1.067 212 S HN 0.444 nan 8.310 nan 0.000 0.479 213 W N 2.595 123.974 121.300 0.133 0.000 2.469 213 W HA 0.704 5.357 4.660 -0.012 0.000 0.320 213 W C -0.145 176.491 176.519 0.194 0.000 1.086 213 W CA -0.541 56.895 57.345 0.151 0.000 1.211 213 W CB 1.102 30.601 29.460 0.065 0.000 1.298 213 W HN 0.318 nan 8.180 nan 0.000 0.525 214 M N 3.204 123.139 119.600 0.558 0.000 2.518 214 M HA 0.435 4.909 4.480 -0.010 0.000 0.300 214 M C -0.803 175.669 176.300 0.288 0.000 1.175 214 M CA -1.041 54.469 55.300 0.350 0.000 0.890 214 M CB 2.667 35.413 32.600 0.243 0.000 1.710 214 M HN 0.249 nan 8.290 nan 0.000 0.453 215 K N 1.240 121.678 120.400 0.063 0.000 2.513 215 K HA 0.290 4.604 4.320 -0.010 0.000 0.251 215 K C -1.266 175.291 176.600 -0.072 0.000 0.939 215 K CA -0.350 55.833 56.287 -0.173 0.000 0.793 215 K CB 1.260 33.367 32.500 -0.655 0.000 1.241 215 K HN 0.760 nan 8.250 nan 0.000 0.431 216 D N 3.218 123.595 120.400 -0.037 0.000 2.751 216 D HA -0.199 4.435 4.640 -0.010 0.000 0.233 216 D C 0.685 176.972 176.300 -0.020 0.000 1.149 216 D CA 1.947 55.932 54.000 -0.025 0.000 0.682 216 D CB -1.259 39.520 40.800 -0.035 0.000 1.068 216 D HN 1.098 nan 8.370 nan 0.000 0.429 217 G N -1.377 107.414 108.800 -0.016 0.000 2.179 217 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.260 217 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.260 217 G C 0.303 175.209 174.900 0.011 0.000 0.977 217 G CA 0.600 45.686 45.100 -0.023 0.000 0.641 217 G HN 0.453 nan 8.290 nan 0.000 0.533 218 M N 1.498 121.116 119.600 0.030 0.000 2.227 218 M HA 0.546 5.019 4.480 -0.010 0.000 0.335 218 M C 0.798 177.152 176.300 0.091 0.000 1.053 218 M CA -0.976 54.352 55.300 0.048 0.000 0.973 218 M CB 2.186 34.806 32.600 0.034 0.000 1.623 218 M HN 0.357 nan 8.290 nan 0.000 0.434 219 V N 1.285 121.262 119.914 0.105 0.000 2.740 219 V HA 0.294 4.408 4.120 -0.010 0.000 0.303 219 V C 0.305 176.494 176.094 0.158 0.000 1.054 219 V CA -0.334 62.059 62.300 0.155 0.000 1.106 219 V CB 0.247 32.165 31.823 0.158 0.000 0.957 219 V HN 0.834 nan 8.190 nan 0.000 0.486 220 R N 2.717 123.338 120.500 0.201 0.000 3.463 220 R HA 0.291 4.625 4.340 -0.010 0.000 0.303 220 R C 0.109 176.496 176.300 0.144 0.000 1.370 220 R CA -0.301 55.900 56.100 0.168 0.000 1.524 220 R CB 0.121 30.544 30.300 0.205 0.000 1.389 220 R HN 0.820 nan 8.270 nan 0.000 0.640 221 D N 0.513 121.019 120.400 0.176 0.000 2.219 221 D HA -0.120 4.514 4.640 -0.010 0.000 0.205 221 D C 1.431 177.825 176.300 0.158 0.000 0.970 221 D CA 0.947 55.091 54.000 0.240 0.000 0.851 221 D CB 0.527 41.521 40.800 0.325 0.000 0.943 221 D HN 0.193 nan 8.370 nan 0.000 0.488 222 Q N 0.382 120.248 119.800 0.108 0.000 2.226 222 Q HA -0.118 4.216 4.340 -0.010 0.000 0.204 222 Q C 1.177 177.191 176.000 0.024 0.000 0.975 222 Q CA 1.001 56.849 55.803 0.074 0.000 0.866 222 Q CB -0.040 28.734 28.738 0.059 0.000 0.915 222 Q HN 0.379 nan 8.270 nan 0.000 0.440 223 E N -0.545 119.648 120.200 -0.012 0.000 2.498 223 E HA 0.094 4.438 4.350 -0.010 0.000 0.203 223 E C -0.300 176.197 176.600 -0.170 0.000 1.013 223 E CA 0.073 56.429 56.400 -0.073 0.000 0.927 223 E CB 0.781 30.443 29.700 -0.063 0.000 1.012 223 E HN 0.019 nan 8.360 nan 0.000 0.482 224 T N 1.301 115.707 114.554 -0.247 0.000 2.845 224 T HA 0.412 4.756 4.350 -0.010 0.000 0.288 224 T C 0.000 174.348 174.700 -0.587 0.000 0.980 224 T CA -0.500 61.291 62.100 -0.514 0.000 1.071 224 T CB 0.920 69.277 68.868 -0.853 0.000 0.941 224 T HN -0.065 nan 8.240 nan 0.000 0.487 225 R N 1.930 122.143 120.500 -0.479 0.000 2.343 225 R HA 0.286 4.620 4.340 -0.010 0.000 0.320 225 R C -0.760 175.382 176.300 -0.264 0.000 0.956 225 R CA -0.645 55.301 56.100 -0.255 0.000 0.836 225 R CB 1.435 31.661 30.300 -0.124 0.000 1.151 225 R HN 0.545 nan 8.270 nan 0.000 0.450 226 W N 1.648 122.971 121.300 0.039 0.000 2.433 226 W HA 0.205 4.857 4.660 -0.013 0.000 0.315 226 W C 0.996 177.522 176.519 0.012 0.000 1.087 226 W CA -0.697 56.662 57.345 0.025 0.000 1.205 226 W CB 1.888 31.359 29.460 0.018 0.000 1.288 226 W HN 0.866 nan 8.180 nan 0.000 0.504 227 G N 1.641 110.556 108.800 0.193 0.000 2.511 227 G HA2 0.299 4.253 3.960 -0.010 0.000 0.217 227 G HA3 0.299 4.253 3.960 -0.010 0.000 0.217 227 G C 0.699 175.678 174.900 0.131 0.000 1.133 227 G CA 0.697 45.869 45.100 0.121 0.000 0.792 227 G HN 0.849 nan 8.290 nan 0.000 0.539 228 G N -0.804 108.089 108.800 0.154 0.000 2.707 228 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.686 228 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.686 228 G C -0.509 174.467 174.900 0.127 0.000 1.315 228 G CA -0.503 44.664 45.100 0.112 0.000 0.832 228 G HN 0.505 nan 8.290 nan 0.000 0.573 229 I N 0.888 121.524 120.570 0.109 0.000 2.315 229 I HA 0.516 4.680 4.170 -0.010 0.000 0.291 229 I C 0.828 177.043 176.117 0.163 0.000 1.006 229 I CA -0.816 60.580 61.300 0.159 0.000 1.265 229 I CB 1.165 39.223 38.000 0.096 0.000 1.387 229 I HN 0.745 nan 8.210 nan 0.000 0.475 230 V N 4.870 124.920 119.914 0.226 0.000 3.007 230 V HA 0.712 4.826 4.120 -0.010 0.000 0.311 230 V C -2.800 173.415 176.094 0.202 0.000 1.120 230 V CA -2.266 60.145 62.300 0.185 0.000 0.980 230 V CB 1.907 33.796 31.823 0.110 0.000 1.033 230 V HN 0.451 nan 8.190 nan 0.000 0.429 231 P HA 0.376 nan 4.420 nan 0.000 0.282 231 P C -0.979 176.228 177.300 -0.155 0.000 1.249 231 P CA -0.245 62.784 63.100 -0.118 0.000 0.806 231 P CB 0.974 32.609 31.700 -0.109 0.000 0.984 232 N N 0.143 118.690 118.700 -0.255 0.000 2.458 232 N HA 0.077 4.811 4.740 -0.010 0.000 0.271 232 N C 1.446 176.843 175.510 -0.188 0.000 1.210 232 N CA -0.276 52.668 53.050 -0.177 0.000 0.978 232 N CB 0.641 39.039 38.487 -0.149 0.000 1.206 232 N HN 0.419 nan 8.380 nan 0.000 0.536 233 S N -0.706 114.913 115.700 -0.136 0.000 2.481 233 S HA -0.131 4.333 4.470 -0.010 0.000 0.231 233 S C 0.732 175.249 174.600 -0.138 0.000 0.996 233 S CA 0.832 58.956 58.200 -0.127 0.000 0.942 233 S CB -0.203 62.938 63.200 -0.098 0.000 0.768 233 S HN 0.662 nan 8.310 nan 0.000 0.520 234 D N -0.028 120.286 120.400 -0.144 0.000 2.342 234 D HA 0.290 4.924 4.640 -0.010 0.000 0.221 234 D C 1.351 177.546 176.300 -0.175 0.000 1.101 234 D CA 0.450 54.367 54.000 -0.138 0.000 0.837 234 D CB -0.417 40.320 40.800 -0.106 0.000 0.938 234 D HN 0.537 nan 8.370 nan 0.000 0.508 235 G N 0.032 108.694 108.800 -0.230 0.000 2.195 235 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.246 235 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.246 235 G C 0.564 175.272 174.900 -0.320 0.000 0.984 235 G CA 0.546 45.485 45.100 -0.267 0.000 0.633 235 G HN 0.797 nan 8.290 nan 0.000 0.525 236 T N -1.976 112.397 114.554 -0.301 0.000 2.849 236 T HA 0.743 5.087 4.350 -0.010 0.000 0.276 236 T C -0.002 174.340 174.700 -0.596 0.000 0.971 236 T CA -0.481 61.472 62.100 -0.246 0.000 0.949 236 T CB 1.968 70.771 68.868 -0.109 0.000 1.093 236 T HN 0.402 nan 8.240 nan 0.000 0.545 237 Y N -1.535 118.476 120.300 -0.481 0.000 2.633 237 Y HA 0.626 5.169 4.550 -0.012 0.000 0.339 237 Y C -0.011 175.385 175.900 -0.839 0.000 1.045 237 Y CA -1.028 56.669 58.100 -0.670 0.000 1.098 237 Y CB 2.033 40.034 38.460 -0.764 0.000 1.296 237 Y HN 0.990 nan 8.280 nan 0.000 0.494 238 H N 0.161 119.066 119.070 -0.276 0.000 2.768 238 H HA 0.856 5.406 4.556 -0.009 0.000 0.371 238 H C -1.510 173.957 175.328 0.233 0.000 1.151 238 H CA -0.444 55.600 56.048 -0.008 0.000 1.165 238 H CB 1.549 31.291 29.762 -0.033 0.000 1.722 238 H HN 0.853 nan 8.280 nan 0.000 0.543 239 A N 2.144 124.983 122.820 0.031 0.000 2.602 239 A HA 0.736 5.050 4.320 -0.010 0.000 0.290 239 A C -1.271 176.167 177.584 -0.244 0.000 1.114 239 A CA -0.120 51.949 52.037 0.054 0.000 0.683 239 A CB 1.266 20.362 19.000 0.160 0.000 1.281 239 A HN 1.031 nan 8.150 nan 0.000 0.416 240 S N -0.993 114.614 115.700 -0.154 0.000 2.565 240 S HA 0.920 5.384 4.470 -0.010 0.000 0.269 240 S C -0.738 173.816 174.600 -0.076 0.000 1.153 240 S CA -0.099 57.902 58.200 -0.331 0.000 0.835 240 S CB 1.330 64.072 63.200 -0.763 0.000 1.122 240 S HN 2.531 nan 8.310 nan 0.000 0.462 241 A N 0.379 123.158 122.820 -0.069 0.000 2.520 241 A HA 0.984 5.298 4.320 -0.010 0.000 0.298 241 A C -0.534 177.160 177.584 0.183 0.000 1.051 241 A CA -0.410 51.608 52.037 -0.030 0.000 0.690 241 A CB 1.240 20.170 19.000 -0.117 0.000 1.281 241 A HN 2.089 nan 8.150 nan 0.000 0.402 242 A N 1.040 123.869 122.820 0.015 0.000 2.423 242 A HA 0.929 5.243 4.320 -0.010 0.000 0.304 242 A C -0.926 176.451 177.584 -0.344 0.000 1.104 242 A CA -0.520 51.468 52.037 -0.082 0.000 0.757 242 A CB 1.184 20.130 19.000 -0.091 0.000 1.313 242 A HN 1.812 nan 8.150 nan 0.000 0.423 243 I N 0.388 120.594 120.570 -0.607 0.000 2.775 243 I HA 0.398 4.562 4.170 -0.010 0.000 0.295 243 I C -1.847 173.910 176.117 -0.600 0.000 1.287 243 I CA -0.614 60.296 61.300 -0.649 0.000 1.029 243 I CB 2.219 39.677 38.000 -0.904 0.000 1.282 243 I HN 0.581 nan 8.210 nan 0.000 0.426 244 D N 6.774 126.916 120.400 -0.431 0.000 2.233 244 D HA 0.555 5.189 4.640 -0.010 0.000 0.240 244 D C -0.516 175.559 176.300 -0.376 0.000 1.074 244 D CA 0.100 53.885 54.000 -0.359 0.000 0.838 244 D CB 2.076 42.739 40.800 -0.228 0.000 1.124 244 D HN 0.388 nan 8.370 nan 0.000 0.475 245 V N -0.773 118.905 119.914 -0.393 0.000 3.160 245 V HA 0.561 4.675 4.120 -0.010 0.000 0.310 245 V C -0.450 175.536 176.094 -0.181 0.000 1.181 245 V CA -1.150 60.940 62.300 -0.349 0.000 1.047 245 V CB 1.441 32.849 31.823 -0.691 0.000 1.068 245 V HN 0.356 nan 8.190 nan 0.000 0.441 246 L N 2.435 123.615 121.223 -0.070 0.000 2.416 246 L HA 0.314 4.648 4.340 -0.010 0.000 0.272 246 L C -1.420 175.435 176.870 -0.025 0.000 1.161 246 L CA -1.212 53.610 54.840 -0.031 0.000 0.845 246 L CB 1.034 43.101 42.059 0.014 0.000 1.119 246 L HN 0.524 nan 8.230 nan 0.000 0.464 247 P HA -0.229 nan 4.420 nan 0.000 0.216 247 P C 1.133 178.446 177.300 0.023 0.000 1.150 247 P CA 1.168 64.261 63.100 -0.011 0.000 0.843 247 P CB 0.047 31.738 31.700 -0.014 0.000 0.787 248 E N -0.720 119.494 120.200 0.023 0.000 2.418 248 E HA -0.152 4.192 4.350 -0.010 0.000 0.197 248 E C 0.407 177.042 176.600 0.058 0.000 1.026 248 E CA 1.121 57.541 56.400 0.032 0.000 0.862 248 E CB -0.752 28.961 29.700 0.022 0.000 0.799 248 E HN 0.260 nan 8.360 nan 0.000 0.518 249 D N 0.729 121.184 120.400 0.091 0.000 2.369 249 D HA 0.111 4.744 4.640 -0.010 0.000 0.211 249 D C 1.693 178.143 176.300 0.249 0.000 1.077 249 D CA 0.651 54.750 54.000 0.164 0.000 0.842 249 D CB 0.196 41.145 40.800 0.247 0.000 0.947 249 D HN 0.343 nan 8.370 nan 0.000 0.509 250 G N 1.948 110.852 108.800 0.173 0.000 2.469 250 G HA2 -0.289 3.664 3.960 -0.010 0.000 0.220 250 G HA3 -0.289 3.664 3.960 -0.010 0.000 0.220 250 G C 1.247 176.302 174.900 0.259 0.000 1.136 250 G CA 1.209 46.440 45.100 0.220 0.000 0.759 250 G HN 0.312 nan 8.290 nan 0.000 0.562 251 D N 0.799 121.286 120.400 0.145 0.000 2.363 251 D HA -0.057 4.577 4.640 -0.010 0.000 0.220 251 D C 1.869 178.215 176.300 0.077 0.000 0.994 251 D CA 0.888 54.924 54.000 0.060 0.000 0.890 251 D CB -0.308 40.497 40.800 0.008 0.000 0.906 251 D HN 0.606 nan 8.370 nan 0.000 0.530 252 K N -1.103 119.382 120.400 0.141 0.000 2.373 252 K HA 0.103 4.417 4.320 -0.010 0.000 0.202 252 K C -0.541 176.119 176.600 0.101 0.000 1.025 252 K CA -0.605 55.755 56.287 0.121 0.000 1.115 252 K CB -0.079 32.441 32.500 0.033 0.000 0.858 252 K HN -0.048 nan 8.250 nan 0.000 0.525 253 Y N 0.486 120.870 120.300 0.139 0.000 2.361 253 Y HA 0.368 4.913 4.550 -0.009 0.000 0.332 253 Y C -0.674 175.378 175.900 0.253 0.000 1.101 253 Y CA -0.720 57.544 58.100 0.272 0.000 1.137 253 Y CB 0.854 39.404 38.460 0.150 0.000 1.207 253 Y HN 0.007 nan 8.280 nan 0.000 0.463 254 W N 2.404 124.019 121.300 0.524 0.000 2.785 254 W HA 0.545 5.199 4.660 -0.010 0.000 0.333 254 W C -1.013 175.581 176.519 0.125 0.000 1.062 254 W CA -0.905 56.633 57.345 0.322 0.000 1.233 254 W CB 1.524 31.072 29.460 0.147 0.000 1.413 254 W HN 0.466 nan 8.180 nan 0.000 0.489 255 c N 5.364 123.923 118.600 -0.067 0.000 2.285 255 c HA 0.610 5.174 4.570 -0.010 0.000 0.335 255 c C 0.343 174.429 174.090 -0.007 0.000 1.267 255 c CA -0.650 55.338 56.329 -0.569 0.000 1.762 255 c CB -0.472 41.475 42.510 -0.938 0.000 2.365 255 c HN 0.736 nan 8.230 nan 0.000 0.527 256 R N 4.868 125.353 120.500 -0.025 0.000 2.346 256 R HA 0.713 5.047 4.340 -0.010 0.000 0.311 256 R C -1.533 174.798 176.300 0.052 0.000 0.983 256 R CA -0.333 55.807 56.100 0.067 0.000 0.880 256 R CB 1.149 31.479 30.300 0.049 0.000 1.100 256 R HN 0.661 nan 8.270 nan 0.000 0.453 257 V N 4.320 124.310 119.914 0.128 0.000 2.531 257 V HA 0.325 4.439 4.120 -0.010 0.000 0.301 257 V C -0.723 175.408 176.094 0.062 0.000 1.034 257 V CA -0.790 61.551 62.300 0.068 0.000 0.865 257 V CB 1.818 33.687 31.823 0.076 0.000 0.995 257 V HN 0.832 nan 8.190 nan 0.000 0.424 258 E N 3.980 124.185 120.200 0.007 0.000 2.187 258 E HA 0.608 4.952 4.350 -0.010 0.000 0.268 258 E C -1.055 175.557 176.600 0.020 0.000 0.896 258 E CA -0.612 55.794 56.400 0.011 0.000 0.766 258 E CB 2.209 31.899 29.700 -0.016 0.000 1.142 258 E HN 0.734 nan 8.360 nan 0.000 0.408 259 H N 0.907 119.931 119.070 -0.077 0.000 3.079 259 H HA 0.273 4.823 4.556 -0.010 0.000 0.356 259 H C -0.214 175.093 175.328 -0.035 0.000 1.221 259 H CA -0.145 55.846 56.048 -0.094 0.000 1.185 259 H CB 1.984 31.668 29.762 -0.130 0.000 1.882 259 H HN 0.598 nan 8.280 nan 0.000 0.543 260 A N 2.308 124.733 122.820 -0.659 0.000 2.019 260 A HA -0.161 4.153 4.320 -0.010 0.000 0.219 260 A C 2.019 179.533 177.584 -0.117 0.000 1.164 260 A CA 1.969 53.805 52.037 -0.334 0.000 0.644 260 A CB -0.573 18.211 19.000 -0.360 0.000 0.805 260 A HN 0.649 nan 8.150 nan 0.000 0.449 261 S N -1.151 114.570 115.700 0.035 0.000 2.561 261 S HA 0.278 4.742 4.470 -0.010 0.000 0.225 261 S C 0.451 175.148 174.600 0.162 0.000 0.977 261 S CA -0.112 58.209 58.200 0.202 0.000 0.926 261 S CB -0.444 62.986 63.200 0.383 0.000 0.769 261 S HN 0.355 nan 8.310 nan 0.000 0.533 262 L N 1.845 123.150 121.223 0.137 0.000 2.325 262 L HA 0.423 4.756 4.340 -0.010 0.000 0.278 262 L C -1.548 175.355 176.870 0.056 0.000 1.023 262 L CA -2.305 52.598 54.840 0.106 0.000 0.811 262 L CB 1.671 43.803 42.059 0.122 0.000 1.249 262 L HN -0.063 nan 8.230 nan 0.000 0.431 263 P HA -0.073 nan 4.420 nan 0.000 0.225 263 P C -0.436 176.870 177.300 0.011 0.000 1.156 263 P CA 0.793 63.907 63.100 0.024 0.000 0.787 263 P CB 0.363 32.076 31.700 0.023 0.000 0.802 264 Q N -1.535 118.272 119.800 0.012 0.000 2.590 264 Q HA 0.547 4.881 4.340 -0.010 0.000 0.295 264 Q C -3.274 172.729 176.000 0.005 0.000 0.973 264 Q CA -2.322 53.480 55.803 -0.001 0.000 0.768 264 Q CB 0.728 29.457 28.738 -0.015 0.000 1.479 264 Q HN -0.279 nan 8.270 nan 0.000 0.419 265 P HA 0.164 nan 4.420 nan 0.000 0.268 265 P C -0.294 177.002 177.300 -0.007 0.000 1.204 265 P CA 0.311 63.416 63.100 0.008 0.000 0.768 265 P CB 0.543 32.240 31.700 -0.005 0.000 0.842 266 G N 2.765 111.591 108.800 0.043 0.000 2.467 266 G HA2 0.514 4.468 3.960 -0.010 0.000 0.257 266 G HA3 0.514 4.468 3.960 -0.010 0.000 0.257 266 G C -0.994 173.794 174.900 -0.187 0.000 1.227 266 G CA -0.491 44.569 45.100 -0.066 0.000 0.835 266 G HN 0.412 nan 8.290 nan 0.000 0.556 267 L N 0.787 121.685 121.223 -0.540 0.000 2.385 267 L HA 0.589 4.923 4.340 -0.010 0.000 0.273 267 L C -1.136 175.443 176.870 -0.485 0.000 0.990 267 L CA -0.612 54.084 54.840 -0.241 0.000 0.821 267 L CB 2.021 44.033 42.059 -0.078 0.000 1.279 267 L HN 0.406 nan 8.230 nan 0.000 0.412 268 F N 0.485 120.638 119.950 0.337 0.000 2.578 268 F HA 0.627 5.149 4.527 -0.009 0.000 0.311 268 F C 0.145 175.918 175.800 -0.045 0.000 1.094 268 F CA -0.630 57.459 58.000 0.148 0.000 0.923 268 F CB 2.450 41.484 39.000 0.058 0.000 1.230 268 F HN 0.401 nan 8.300 nan 0.000 0.450 269 S N 0.952 116.590 115.700 -0.104 0.000 2.667 269 S HA 0.464 4.928 4.470 -0.010 0.000 0.292 269 S C -1.468 173.180 174.600 0.080 0.000 1.126 269 S CA -0.930 57.065 58.200 -0.341 0.000 0.881 269 S CB 1.845 64.331 63.200 -1.190 0.000 1.132 269 S HN 0.841 nan 8.310 nan 0.000 0.492 270 W N 1.735 122.977 121.300 -0.097 0.000 2.388 270 W HA 0.345 5.000 4.660 -0.008 0.000 0.308 270 W C -0.855 175.599 176.519 -0.108 0.000 1.263 270 W CA -0.266 57.043 57.345 -0.060 0.000 1.286 270 W CB 0.522 29.938 29.460 -0.073 0.000 1.294 270 W HN 0.685 nan 8.180 nan 0.000 0.493 271 E N 7.792 127.696 120.200 -0.493 0.000 3.037 271 E HA 0.177 4.521 4.350 -0.010 0.000 0.220 271 E C -2.058 174.003 176.600 -0.900 0.000 1.142 271 E CA -1.481 54.567 56.400 -0.588 0.000 0.888 271 E CB 1.035 30.589 29.700 -0.243 0.000 1.329 271 E HN 0.336 nan 8.360 nan 0.000 0.409 272 P HA 0.036 nan 4.420 nan 0.000 0.272 272 P C 0.292 177.312 177.300 -0.467 0.000 1.223 272 P CA -0.275 62.218 63.100 -1.011 0.000 0.784 272 P CB 1.085 32.234 31.700 -0.918 0.000 0.923 273 Q N 0.000 119.634 119.800 -0.276 0.000 2.315 273 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 273 Q CA 0.000 55.712 55.803 -0.152 0.000 1.022 273 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 273 Q HN 0.000 nan 8.270 nan 0.000 0.481