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 3ieb_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.887 68.868 0.032 0.000 0.612 3 K N 2.945 123.361 120.400 0.027 0.000 2.436 3 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 3 K C -2.306 174.211 176.600 -0.138 0.000 1.044 3 K CA -1.229 55.059 56.287 0.002 0.000 1.028 3 K CB 0.871 33.416 32.500 0.076 0.000 0.919 3 K HN 0.162 nan 8.250 nan 0.000 0.474 7 Q N 6.123 125.960 119.800 0.061 0.000 2.337 7 Q HA 0.732 5.072 4.340 -0.000 0.000 0.270 7 Q C -1.847 174.168 176.000 0.025 0.000 1.043 7 Q CA -0.627 55.193 55.803 0.029 0.000 0.794 7 Q CB 3.341 32.103 28.738 0.039 0.000 1.281 7 Q HN 0.718 nan 8.270 nan 0.000 0.446 8 I N 2.796 123.358 120.570 -0.012 0.000 2.377 8 I HA 0.639 4.809 4.170 -0.000 0.000 0.293 8 I C -0.950 175.156 176.117 -0.018 0.000 0.987 8 I CA -0.629 60.663 61.300 -0.014 0.000 1.185 8 I CB 1.350 39.319 38.000 -0.052 0.000 1.341 8 I HN 0.831 nan 8.210 nan 0.000 0.455 9 A N 8.604 131.428 122.820 0.006 0.000 2.316 9 A HA 0.487 4.807 4.320 -0.000 0.000 0.311 9 A C -0.458 177.127 177.584 0.001 0.000 1.339 9 A CA -0.551 51.491 52.037 0.008 0.000 0.960 9 A CB -0.070 18.950 19.000 0.034 0.000 1.152 9 A HN 0.757 nan 8.150 nan 0.000 0.547 10 L N 3.310 124.523 121.223 -0.017 0.000 2.385 10 L HA 0.202 4.541 4.340 -0.000 0.000 0.281 10 L C 0.095 176.963 176.870 -0.004 0.000 1.106 10 L CA -0.281 54.549 54.840 -0.017 0.000 0.856 10 L CB 0.497 42.536 42.059 -0.033 0.000 1.186 10 L HN 0.837 nan 8.230 nan 0.000 0.453 11 D N 0.744 121.149 120.400 0.007 0.000 2.571 11 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 11 D C 0.266 176.576 176.300 0.016 0.000 1.267 11 D CA -0.522 53.488 54.000 0.017 0.000 0.823 11 D CB 0.186 41.003 40.800 0.027 0.000 1.056 11 D HN 0.302 nan 8.370 nan 0.000 0.494 12 Q N 0.364 120.170 119.800 0.010 0.000 2.428 12 Q HA 0.250 4.590 4.340 -0.000 0.000 0.276 12 Q C 1.373 177.381 176.000 0.013 0.000 1.059 12 Q CA 0.776 56.585 55.803 0.010 0.000 0.923 12 Q CB 0.780 29.521 28.738 0.005 0.000 1.283 12 Q HN 0.300 nan 8.270 nan 0.000 0.447 13 T N -2.276 112.286 114.554 0.014 0.000 3.105 13 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 13 T C 0.036 174.744 174.700 0.013 0.000 1.047 13 T CA -0.298 61.812 62.100 0.017 0.000 0.944 13 T CB -0.317 68.561 68.868 0.017 0.000 1.016 13 T HN 0.658 nan 8.240 nan 0.000 0.544 14 N N 0.044 118.749 118.700 0.008 0.000 2.331 14 N HA 0.204 4.944 4.740 -0.000 0.000 0.280 14 N C 0.163 175.674 175.510 0.001 0.000 1.155 14 N CA -0.774 52.279 53.050 0.005 0.000 0.822 14 N CB 1.888 40.377 38.487 0.004 0.000 1.619 14 N HN -0.065 nan 8.380 nan 0.000 0.476 15 L N 1.983 123.204 121.223 -0.002 0.000 2.046 15 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 15 L C 2.083 178.951 176.870 -0.003 0.000 1.077 15 L CA 2.193 57.030 54.840 -0.006 0.000 0.747 15 L CB -1.093 40.960 42.059 -0.011 0.000 0.896 15 L HN 0.801 nan 8.230 nan 0.000 0.432 16 T N -0.320 114.232 114.554 -0.003 0.000 2.607 16 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 16 T C 1.496 176.197 174.700 0.003 0.000 1.049 16 T CA 1.795 63.894 62.100 -0.001 0.000 1.162 16 T CB -0.454 68.413 68.868 -0.001 0.000 0.863 16 T HN 0.363 nan 8.240 nan 0.000 0.424 17 D N 1.243 121.645 120.400 0.003 0.000 2.106 17 D HA -0.064 4.576 4.640 -0.000 0.000 0.191 17 D C 2.366 178.668 176.300 0.004 0.000 0.997 17 D CA 1.457 55.460 54.000 0.005 0.000 0.834 17 D CB -0.686 40.117 40.800 0.006 0.000 0.956 17 D HN 0.414 nan 8.370 nan 0.000 0.448 18 A N 0.391 123.212 122.820 0.001 0.000 1.908 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 18 A C 2.519 180.106 177.584 0.005 0.000 1.181 18 A CA 1.304 53.340 52.037 -0.003 0.000 0.627 18 A CB -0.813 18.183 19.000 -0.006 0.000 0.818 18 A HN 0.166 nan 8.150 nan 0.000 0.445 19 V N -0.324 119.597 119.914 0.012 0.000 2.407 19 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 19 V C 3.008 179.124 176.094 0.036 0.000 1.055 19 V CA 1.932 64.249 62.300 0.028 0.000 1.049 19 V CB -0.956 30.874 31.823 0.012 0.000 0.662 19 V HN 0.627 nan 8.190 nan 0.000 0.455 20 A N -0.722 122.110 122.820 0.019 0.000 1.969 20 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 20 A C 2.330 179.922 177.584 0.012 0.000 1.169 20 A CA 1.779 53.827 52.037 0.019 0.000 0.635 20 A CB -0.405 18.603 19.000 0.014 0.000 0.810 20 A HN 0.351 nan 8.150 nan 0.000 0.445 21 V N -0.289 119.625 119.914 -0.000 0.000 2.346 21 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 21 V C 3.055 179.106 176.094 -0.071 0.000 1.037 21 V CA 1.628 63.914 62.300 -0.023 0.000 1.029 21 V CB -1.221 30.588 31.823 -0.023 0.000 0.663 21 V HN 0.584 nan 8.190 nan 0.000 0.454 22 A N -0.202 122.575 122.820 -0.071 0.000 1.903 22 A HA -0.319 4.000 4.320 -0.000 0.000 0.219 22 A C 2.569 180.040 177.584 -0.190 0.000 1.191 22 A CA 2.631 54.556 52.037 -0.187 0.000 0.638 22 A CB -0.996 17.984 19.000 -0.034 0.000 0.823 22 A HN 0.514 nan 8.150 nan 0.000 0.451 23 S N -0.386 115.356 115.700 0.069 0.000 2.399 23 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 23 S C 1.920 176.528 174.600 0.014 0.000 1.022 23 S CA 1.512 59.782 58.200 0.117 0.000 0.983 23 S CB -0.591 62.663 63.200 0.091 0.000 0.803 23 S HN 0.651 nan 8.310 nan 0.000 0.480 24 N N 1.023 119.708 118.700 -0.025 0.000 2.135 24 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 24 N C 1.792 177.247 175.510 -0.092 0.000 1.027 24 N CA 1.817 54.859 53.050 -0.014 0.000 0.849 24 N CB -0.390 38.108 38.487 0.019 0.000 1.002 24 N HN 0.557 nan 8.380 nan 0.000 0.425 25 V N -1.788 117.963 119.914 -0.271 0.000 3.608 25 V HA 0.377 4.496 4.120 -0.000 0.000 0.269 25 V C 2.126 177.787 176.094 -0.721 0.000 1.245 25 V CA 0.759 62.648 62.300 -0.686 0.000 1.138 25 V CB -0.490 31.007 31.823 -0.543 0.000 0.841 25 V HN 0.080 nan 8.190 nan 0.000 0.451 26 A N 2.369 124.903 122.820 -0.477 0.000 1.917 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 26 A C 2.564 180.109 177.584 -0.066 0.000 1.182 26 A CA 2.766 54.537 52.037 -0.443 0.000 0.633 26 A CB -1.065 17.686 19.000 -0.415 0.000 0.819 26 A HN 1.018 nan 8.150 nan 0.000 0.448 27 S N -1.001 114.654 115.700 -0.074 0.000 2.447 27 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 27 S C 1.250 175.913 174.600 0.106 0.000 1.006 27 S CA 1.136 59.370 58.200 0.057 0.000 0.957 27 S CB -0.619 62.652 63.200 0.117 0.000 0.773 27 S HN 1.052 nan 8.310 nan 0.000 0.507 28 Y N -0.680 119.649 120.300 0.048 0.000 2.706 28 Y HA 0.794 5.343 4.550 -0.000 0.000 0.255 28 Y C -0.386 175.539 175.900 0.042 0.000 1.163 28 Y CA -1.212 56.910 58.100 0.036 0.000 1.174 28 Y CB -0.037 38.437 38.460 0.024 0.000 1.200 28 Y HN 0.036 nan 8.280 nan 0.000 0.544 29 V N 1.611 121.473 119.914 -0.086 0.000 2.656 29 V HA 0.225 4.345 4.120 -0.000 0.000 0.307 29 V C -0.127 176.003 176.094 0.060 0.000 1.051 29 V CA -0.618 61.662 62.300 -0.033 0.000 0.893 29 V CB 2.173 33.886 31.823 -0.183 0.000 0.999 29 V HN 0.272 nan 8.190 nan 0.000 0.426 30 D N 2.094 122.508 120.400 0.024 0.000 2.162 30 D HA 0.042 4.681 4.640 -0.000 0.000 0.205 30 D C 0.306 176.597 176.300 -0.015 0.000 0.964 30 D CA 1.262 55.242 54.000 -0.033 0.000 0.847 30 D CB 0.718 41.498 40.800 -0.034 0.000 0.988 30 D HN 0.320 nan 8.370 nan 0.000 0.480 31 V N 1.946 121.850 119.914 -0.017 0.000 2.531 31 V HA 0.349 4.468 4.120 -0.000 0.000 0.301 31 V C -0.139 175.903 176.094 -0.087 0.000 1.034 31 V CA -0.703 61.537 62.300 -0.101 0.000 0.865 31 V CB 2.375 34.105 31.823 -0.156 0.000 0.995 31 V HN -0.072 nan 8.190 nan 0.000 0.424 32 I N 3.815 124.309 120.570 -0.127 0.000 2.354 32 I HA 0.475 4.644 4.170 -0.000 0.000 0.292 32 I C 0.064 176.110 176.117 -0.118 0.000 0.989 32 I CA -0.241 60.967 61.300 -0.154 0.000 1.188 32 I CB 1.591 39.440 38.000 -0.251 0.000 1.342 32 I HN 0.698 nan 8.210 nan 0.000 0.457 33 E N 6.206 126.357 120.200 -0.080 0.000 2.145 33 E HA 0.359 4.708 4.350 -0.000 0.000 0.270 33 E C -1.270 175.301 176.600 -0.048 0.000 0.906 33 E CA -0.740 55.630 56.400 -0.051 0.000 0.761 33 E CB 1.749 31.441 29.700 -0.013 0.000 1.116 33 E HN 0.374 nan 8.360 nan 0.000 0.408 34 V N 4.921 124.803 119.914 -0.053 0.000 2.397 34 V HA 0.211 4.331 4.120 -0.000 0.000 0.262 34 V C 1.016 177.080 176.094 -0.049 0.000 1.047 34 V CA 0.141 62.409 62.300 -0.053 0.000 1.003 34 V CB 0.418 32.202 31.823 -0.066 0.000 1.037 34 V HN 0.760 nan 8.190 nan 0.000 0.480 35 G N 3.104 111.886 108.800 -0.030 0.000 2.636 35 G HA2 0.213 4.173 3.960 -0.000 0.000 0.246 35 G HA3 0.213 4.173 3.960 -0.000 0.000 0.246 35 G C 1.218 176.097 174.900 -0.035 0.000 1.216 35 G CA 0.401 45.491 45.100 -0.016 0.000 0.854 35 G HN 0.759 nan 8.290 nan 0.000 0.572 36 T N 0.081 114.621 114.554 -0.024 0.000 2.881 36 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 36 T C 2.273 177.007 174.700 0.056 0.000 1.068 36 T CA 1.393 63.467 62.100 -0.044 0.000 1.131 36 T CB -0.353 68.504 68.868 -0.018 0.000 0.871 36 T HN 0.369 nan 8.240 nan 0.000 0.479 37 I N 0.250 120.865 120.570 0.074 0.000 2.252 37 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 37 I C 2.353 178.513 176.117 0.072 0.000 1.102 37 I CA 0.860 62.220 61.300 0.099 0.000 1.385 37 I CB -0.354 37.682 38.000 0.060 0.000 1.064 37 I HN 0.273 nan 8.210 nan 0.000 0.414 38 L N 1.087 122.324 121.223 0.023 0.000 2.072 38 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 38 L C 2.544 179.401 176.870 -0.022 0.000 1.079 38 L CA 1.939 56.781 54.840 0.003 0.000 0.752 38 L CB -0.799 41.252 42.059 -0.013 0.000 0.906 38 L HN 0.166 nan 8.230 nan 0.000 0.436 39 A N -0.785 121.988 122.820 -0.079 0.000 1.883 39 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 39 A C 2.081 179.562 177.584 -0.173 0.000 1.186 39 A CA 2.169 54.099 52.037 -0.177 0.000 0.624 39 A CB -1.069 17.746 19.000 -0.309 0.000 0.822 39 A HN 0.460 nan 8.150 nan 0.000 0.444 40 F N -0.223 119.709 119.950 -0.031 0.000 2.293 40 F HA 0.114 4.640 4.527 -0.000 0.000 0.297 40 F C 2.702 178.488 175.800 -0.024 0.000 1.089 40 F CA 0.325 58.307 58.000 -0.030 0.000 1.377 40 F CB -0.587 38.394 39.000 -0.032 0.000 1.051 40 F HN 0.256 nan 8.300 nan 0.000 0.511 41 A N -0.392 122.513 122.820 0.141 0.000 1.877 41 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 41 A C 2.072 179.684 177.584 0.047 0.000 1.186 41 A CA 1.936 54.018 52.037 0.075 0.000 0.620 41 A CB -0.306 18.721 19.000 0.046 0.000 0.822 41 A HN 0.278 nan 8.150 nan 0.000 0.443 42 E N -2.016 118.199 120.200 0.024 0.000 2.485 42 E HA 0.324 4.674 4.350 -0.000 0.000 0.213 42 E C 0.998 177.591 176.600 -0.010 0.000 0.923 42 E CA 0.660 57.062 56.400 0.003 0.000 1.054 42 E CB 0.513 30.208 29.700 -0.007 0.000 1.077 42 E HN 0.729 nan 8.360 nan 0.000 0.509 46 A N 1.378 124.177 122.820 -0.035 0.000 1.908 46 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 46 A C 1.946 179.512 177.584 -0.029 0.000 1.181 46 A CA 2.124 54.143 52.037 -0.031 0.000 0.627 46 A CB -0.601 18.377 19.000 -0.037 0.000 0.818 46 A HN 0.124 nan 8.150 nan 0.000 0.445 47 V N -0.597 119.293 119.914 -0.039 0.000 2.323 47 V HA -0.176 3.943 4.120 -0.000 0.000 0.244 47 V C 2.758 178.843 176.094 -0.015 0.000 1.041 47 V CA 2.113 64.392 62.300 -0.035 0.000 1.025 47 V CB -0.830 30.960 31.823 -0.054 0.000 0.656 47 V HN 0.550 nan 8.190 nan 0.000 0.451 48 S N 0.628 116.318 115.700 -0.016 0.000 2.365 48 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 48 S C 2.222 176.825 174.600 0.006 0.000 1.039 48 S CA 2.304 60.501 58.200 -0.006 0.000 1.033 48 S CB -0.521 62.665 63.200 -0.023 0.000 0.887 48 S HN 0.884 nan 8.310 nan 0.000 0.447 49 T N 0.684 115.230 114.554 -0.012 0.000 2.812 49 T HA 0.103 4.453 4.350 -0.000 0.000 0.264 49 T C 1.789 176.502 174.700 0.021 0.000 1.042 49 T CA 0.798 62.888 62.100 -0.017 0.000 1.140 49 T CB -0.594 68.252 68.868 -0.037 0.000 0.870 49 T HN 0.275 nan 8.240 nan 0.000 0.445 50 L N 0.592 121.829 121.223 0.023 0.000 2.093 50 L HA 0.072 4.411 4.340 -0.000 0.000 0.208 50 L C 3.114 180.018 176.870 0.058 0.000 1.085 50 L CA 1.116 55.991 54.840 0.058 0.000 0.755 50 L CB -0.473 41.624 42.059 0.064 0.000 0.904 50 L HN 0.228 nan 8.230 nan 0.000 0.435 51 R N 0.066 120.593 120.500 0.045 0.000 2.096 51 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 51 R C 2.207 178.532 176.300 0.043 0.000 1.127 51 R CA 2.064 58.191 56.100 0.044 0.000 0.968 51 R CB -0.798 29.524 30.300 0.038 0.000 0.861 51 R HN 0.536 nan 8.270 nan 0.000 0.440 52 H N -0.323 118.713 119.070 -0.057 0.000 2.403 52 H HA 0.116 4.672 4.556 -0.000 0.000 0.298 52 H C 1.206 176.451 175.328 -0.139 0.000 1.059 52 H CA 1.625 57.628 56.048 -0.074 0.000 1.363 52 H CB -0.054 29.671 29.762 -0.063 0.000 1.410 52 H HN 0.225 nan 8.280 nan 0.000 0.528 53 N N 0.165 118.788 118.700 -0.128 0.000 2.309 53 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 53 N C -0.112 174.963 175.510 -0.724 0.000 1.018 53 N CA 1.022 53.790 53.050 -0.471 0.000 0.876 53 N CB 0.097 38.209 38.487 -0.625 0.000 0.972 53 N HN 0.547 nan 8.380 nan 0.000 0.434 54 H N -0.943 118.090 119.070 -0.061 0.000 2.439 54 H HA 0.213 4.769 4.556 -0.000 0.000 0.230 54 H C -1.664 173.667 175.328 0.004 0.000 1.420 54 H CA -1.347 54.682 56.048 -0.032 0.000 1.305 54 H CB 1.174 30.868 29.762 -0.113 0.000 1.667 54 H HN 0.150 nan 8.280 nan 0.000 0.515 55 P HA -0.100 nan 4.420 nan 0.000 0.223 55 P C 0.736 178.051 177.300 0.026 0.000 1.144 55 P CA 0.930 64.032 63.100 0.003 0.000 0.783 55 P CB 0.603 32.272 31.700 -0.050 0.000 0.771 56 N N -1.717 117.020 118.700 0.063 0.000 2.236 56 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 56 N C 0.279 175.745 175.510 -0.073 0.000 1.114 56 N CA 0.156 53.201 53.050 -0.008 0.000 0.859 56 N CB -0.253 38.215 38.487 -0.032 0.000 0.982 56 N HN 0.338 nan 8.380 nan 0.000 0.493 57 H N 0.080 119.115 119.070 -0.060 0.000 2.505 57 H HA 0.366 4.922 4.556 -0.000 0.000 0.355 57 H C 0.404 175.629 175.328 -0.172 0.000 1.179 57 H CA -0.296 55.681 56.048 -0.118 0.000 1.343 57 H CB 1.320 31.001 29.762 -0.135 0.000 1.501 57 H HN -0.100 nan 8.280 nan 0.000 0.569 58 I N 2.441 122.914 120.570 -0.163 0.000 2.496 58 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 58 I C -0.554 175.366 176.117 -0.328 0.000 1.080 58 I CA 0.025 61.095 61.300 -0.383 0.000 1.404 58 I CB 0.361 37.928 38.000 -0.722 0.000 1.403 58 I HN 0.153 nan 8.210 nan 0.000 0.539 59 L N 8.351 129.385 121.223 -0.315 0.000 2.333 59 L HA 0.574 4.913 4.340 -0.000 0.000 0.280 59 L C -0.687 176.068 176.870 -0.192 0.000 1.004 59 L CA -0.384 54.340 54.840 -0.195 0.000 0.820 59 L CB 1.706 43.710 42.059 -0.091 0.000 1.247 59 L HN 0.261 nan 8.230 nan 0.000 0.416 60 V N 3.900 123.737 119.914 -0.128 0.000 2.513 60 V HA 0.395 4.514 4.120 -0.000 0.000 0.299 60 V C -0.427 175.639 176.094 -0.047 0.000 1.035 60 V CA -0.678 61.603 62.300 -0.032 0.000 0.889 60 V CB 1.608 33.455 31.823 0.039 0.000 0.988 60 V HN 0.904 nan 8.190 nan 0.000 0.440 61 C N 4.591 123.854 119.300 -0.062 0.000 2.251 61 C HA 0.575 5.035 4.460 -0.000 0.000 0.323 61 C C 0.045 174.972 174.990 -0.105 0.000 1.241 61 C CA -0.457 58.497 59.018 -0.107 0.000 1.601 61 C CB -0.336 27.305 27.740 -0.165 0.000 2.251 61 C HN 1.021 nan 8.230 nan 0.000 0.488 65 T N 0.962 115.471 114.554 -0.076 0.000 2.866 65 T HA -0.033 4.316 4.350 -0.000 0.000 0.293 65 T C 1.149 175.830 174.700 -0.032 0.000 1.005 65 T CA 0.791 62.860 62.100 -0.052 0.000 1.162 65 T CB 0.786 69.619 68.868 -0.059 0.000 0.968 65 T HN 0.169 nan 8.240 nan 0.000 0.530 66 T N 1.643 116.192 114.554 -0.008 0.000 2.978 66 T HA 0.186 4.536 4.350 -0.000 0.000 0.248 66 T C 0.312 175.030 174.700 0.029 0.000 1.018 66 T CA -0.038 62.069 62.100 0.011 0.000 1.026 66 T CB 0.352 69.225 68.868 0.009 0.000 1.032 66 T HN 0.598 nan 8.240 nan 0.000 0.485 67 D N -1.351 119.063 120.400 0.022 0.000 2.639 67 D HA 0.456 5.095 4.640 -0.000 0.000 0.271 67 D C 0.131 176.442 176.300 0.017 0.000 1.254 67 D CA 0.513 54.529 54.000 0.026 0.000 0.810 67 D CB 1.496 42.310 40.800 0.024 0.000 1.351 67 D HN 0.201 nan 8.370 nan 0.000 0.427 68 G N 0.117 108.927 108.800 0.016 0.000 2.246 68 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.273 68 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.273 68 G C 0.991 175.897 174.900 0.010 0.000 1.055 68 G CA 1.017 46.125 45.100 0.012 0.000 0.851 68 G HN 0.687 nan 8.290 nan 0.000 0.500 69 G N 0.182 108.992 108.800 0.016 0.000 2.418 69 G HA2 0.176 4.136 3.960 -0.000 0.000 0.217 69 G HA3 0.176 4.136 3.960 -0.000 0.000 0.217 69 G C 2.018 176.934 174.900 0.027 0.000 1.158 69 G CA 2.297 47.407 45.100 0.017 0.000 0.771 69 G HN 1.597 nan 8.290 nan 0.000 0.545 70 A N 0.789 123.630 122.820 0.034 0.000 1.883 70 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 70 A C 2.419 180.027 177.584 0.040 0.000 1.186 70 A CA 1.538 53.601 52.037 0.043 0.000 0.624 70 A CB -0.388 18.634 19.000 0.035 0.000 0.822 70 A HN 0.391 nan 8.150 nan 0.000 0.444 71 I N -0.619 119.965 120.570 0.024 0.000 2.233 71 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 71 I C 2.406 178.525 176.117 0.004 0.000 1.093 71 I CA 1.007 62.317 61.300 0.016 0.000 1.380 71 I CB -0.336 37.670 38.000 0.010 0.000 1.067 71 I HN 0.267 nan 8.210 nan 0.000 0.413 72 L N -0.143 121.072 121.223 -0.012 0.000 2.046 72 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 72 L C 2.707 179.531 176.870 -0.077 0.000 1.077 72 L CA 1.196 56.007 54.840 -0.048 0.000 0.747 72 L CB -0.585 41.438 42.059 -0.059 0.000 0.896 72 L HN 0.187 nan 8.230 nan 0.000 0.432 73 S N -0.787 114.887 115.700 -0.044 0.000 2.359 73 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 73 S C 1.317 175.943 174.600 0.044 0.000 1.035 73 S CA 0.806 58.974 58.200 -0.053 0.000 1.018 73 S CB -0.252 63.022 63.200 0.123 0.000 0.876 73 S HN 0.303 nan 8.310 nan 0.000 0.448 77 F N 1.623 121.571 119.950 -0.003 0.000 2.134 77 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 77 F C 2.214 178.014 175.800 0.000 0.000 1.097 77 F CA 1.855 59.858 58.000 0.005 0.000 1.264 77 F CB -0.361 38.647 39.000 0.013 0.000 1.001 77 F HN 0.496 nan 8.300 nan 0.000 0.479 78 E N 0.167 120.475 120.200 0.179 0.000 2.110 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 78 E C 2.224 178.858 176.600 0.057 0.000 0.988 78 E CA 0.995 57.452 56.400 0.096 0.000 0.804 78 E CB -0.177 29.562 29.700 0.066 0.000 0.745 78 E HN 0.295 nan 8.360 nan 0.000 0.458 79 A N -0.403 122.437 122.820 0.033 0.000 2.121 79 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 79 A C 1.801 179.397 177.584 0.020 0.000 1.154 79 A CA 1.361 53.404 52.037 0.009 0.000 0.679 79 A CB -0.247 18.740 19.000 -0.023 0.000 0.795 79 A HN 0.510 nan 8.150 nan 0.000 0.458 80 G N -2.860 105.969 108.800 0.048 0.000 2.318 80 G HA2 0.237 4.197 3.960 -0.000 0.000 0.172 80 G HA3 0.237 4.197 3.960 -0.000 0.000 0.172 80 G C 0.395 175.331 174.900 0.060 0.000 1.002 80 G CA 0.031 45.163 45.100 0.053 0.000 0.697 80 G HN 1.411 nan 8.290 nan 0.000 0.483 81 A N 0.546 123.397 122.820 0.052 0.000 2.498 81 A HA 0.502 4.822 4.320 -0.000 0.000 0.239 81 A C 1.141 178.841 177.584 0.193 0.000 1.068 81 A CA 1.097 53.158 52.037 0.040 0.000 0.766 81 A CB 0.288 19.231 19.000 -0.096 0.000 1.003 81 A HN 0.205 nan 8.150 nan 0.000 0.497 82 D N 0.364 120.827 120.400 0.105 0.000 2.262 82 D HA 0.032 4.671 4.640 -0.000 0.000 0.212 82 D C -0.330 176.277 176.300 0.512 0.000 0.964 82 D CA 1.031 55.136 54.000 0.176 0.000 0.875 82 D CB 0.162 40.866 40.800 -0.160 0.000 0.996 82 D HN 0.644 nan 8.370 nan 0.000 0.497 83 W N 1.334 122.717 121.300 0.138 0.000 2.819 83 W HA 0.519 5.179 4.660 -0.001 0.000 0.337 83 W C 0.005 176.495 176.519 -0.049 0.000 1.077 83 W CA -1.470 55.932 57.345 0.096 0.000 1.226 83 W CB 0.631 30.106 29.460 0.026 0.000 1.419 83 W HN -0.259 nan 8.180 nan 0.000 0.502 84 I N -0.163 120.477 120.570 0.116 0.000 2.785 84 I HA 0.795 4.965 4.170 -0.000 0.000 0.302 84 I C 0.132 176.226 176.117 -0.039 0.000 1.069 84 I CA -0.941 60.312 61.300 -0.079 0.000 1.045 84 I CB 2.311 40.115 38.000 -0.326 0.000 1.236 84 I HN 0.283 nan 8.210 nan 0.000 0.429 85 T N 2.011 116.526 114.554 -0.065 0.000 2.875 85 T HA 0.734 5.083 4.350 -0.000 0.000 0.284 85 T C -0.462 174.180 174.700 -0.097 0.000 0.995 85 T CA -0.590 61.467 62.100 -0.071 0.000 1.060 85 T CB 1.573 70.418 68.868 -0.038 0.000 0.967 85 T HN 0.502 nan 8.240 nan 0.000 0.476 86 V N 2.764 122.604 119.914 -0.122 0.000 2.588 86 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 86 V C 0.487 176.490 176.094 -0.152 0.000 1.042 86 V CA -1.017 61.207 62.300 -0.127 0.000 0.877 86 V CB 1.883 33.624 31.823 -0.136 0.000 0.996 86 V HN 1.143 nan 8.190 nan 0.000 0.425 87 S N 3.301 118.939 115.700 -0.103 0.000 2.549 87 S HA 0.315 4.784 4.470 -0.000 0.000 0.283 87 S C 1.542 176.085 174.600 -0.093 0.000 1.320 87 S CA 0.199 58.353 58.200 -0.077 0.000 1.058 87 S CB 1.241 64.411 63.200 -0.049 0.000 0.882 87 S HN 1.135 nan 8.310 nan 0.000 0.498 88 A N 4.580 127.347 122.820 -0.088 0.000 2.032 88 A HA -0.011 4.308 4.320 -0.000 0.000 0.221 88 A C 2.171 179.865 177.584 0.184 0.000 1.165 88 A CA 1.914 53.965 52.037 0.022 0.000 0.645 88 A CB -1.043 18.057 19.000 0.167 0.000 0.807 88 A HN 1.218 nan 8.150 nan 0.000 0.453 89 A N -0.730 122.168 122.820 0.129 0.000 2.208 89 A HA 0.557 4.876 4.320 -0.000 0.000 0.209 89 A C 1.343 178.992 177.584 0.108 0.000 1.161 89 A CA 0.680 52.797 52.037 0.133 0.000 0.782 89 A CB -0.800 18.264 19.000 0.106 0.000 0.816 89 A HN 1.063 nan 8.150 nan 0.000 0.477 90 A N 0.086 122.954 122.820 0.080 0.000 2.540 90 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 90 A C 0.245 177.912 177.584 0.139 0.000 1.061 90 A CA -0.074 52.018 52.037 0.092 0.000 0.758 90 A CB -0.472 18.557 19.000 0.048 0.000 0.991 90 A HN 0.655 nan 8.150 nan 0.000 0.502 91 H N 1.330 120.443 119.070 0.072 0.000 2.948 91 H HA 0.072 4.628 4.556 -0.000 0.000 0.351 91 H C 1.089 176.474 175.328 0.094 0.000 1.079 91 H CA 0.564 56.660 56.048 0.081 0.000 1.407 91 H CB 0.313 30.110 29.762 0.058 0.000 1.373 91 H HN 0.567 nan 8.280 nan 0.000 0.605 92 I N 4.054 124.504 120.570 -0.201 0.000 2.315 92 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 92 I C 2.104 178.309 176.117 0.147 0.000 1.125 92 I CA 1.966 63.271 61.300 0.008 0.000 1.392 92 I CB -0.749 37.221 38.000 -0.051 0.000 1.065 92 I HN 0.807 nan 8.210 nan 0.000 0.424 93 A N -1.217 121.818 122.820 0.358 0.000 1.930 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 93 A C 2.337 180.021 177.584 0.165 0.000 1.175 93 A CA 2.214 54.410 52.037 0.264 0.000 0.627 93 A CB -1.186 17.966 19.000 0.254 0.000 0.815 93 A HN 0.442 nan 8.150 nan 0.000 0.443 94 T N 0.379 115.038 114.554 0.176 0.000 2.777 94 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 94 T C 1.774 176.521 174.700 0.079 0.000 1.040 94 T CA 1.482 63.644 62.100 0.104 0.000 1.141 94 T CB -0.392 68.534 68.868 0.097 0.000 0.868 94 T HN 0.442 nan 8.240 nan 0.000 0.444 95 I N 1.347 121.968 120.570 0.085 0.000 2.226 95 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 95 I C 2.892 179.045 176.117 0.060 0.000 1.100 95 I CA 1.101 62.431 61.300 0.050 0.000 1.374 95 I CB -0.455 37.577 38.000 0.053 0.000 1.057 95 I HN 0.190 nan 8.210 nan 0.000 0.413 96 A N 0.749 123.617 122.820 0.081 0.000 1.898 96 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 96 A C 2.563 180.184 177.584 0.062 0.000 1.181 96 A CA 1.653 53.733 52.037 0.072 0.000 0.620 96 A CB -0.775 18.273 19.000 0.079 0.000 0.819 96 A HN 0.414 nan 8.150 nan 0.000 0.442 97 A N -0.831 122.027 122.820 0.064 0.000 1.908 97 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 97 A C 2.297 179.920 177.584 0.064 0.000 1.181 97 A CA 1.769 53.840 52.037 0.057 0.000 0.627 97 A CB -1.274 17.758 19.000 0.053 0.000 0.818 97 A HN 0.610 nan 8.150 nan 0.000 0.445 98 C N -0.876 118.464 119.300 0.066 0.000 2.446 98 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 98 C C 2.672 177.729 174.990 0.111 0.000 1.275 98 C CA 1.440 60.511 59.018 0.090 0.000 1.727 98 C CB -0.787 26.987 27.740 0.056 0.000 2.010 98 C HN 0.691 nan 8.230 nan 0.000 0.486 99 K N 1.923 122.366 120.400 0.071 0.000 2.148 99 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 99 K C 2.007 178.629 176.600 0.037 0.000 1.050 99 K CA 1.466 57.786 56.287 0.054 0.000 0.942 99 K CB -0.432 32.091 32.500 0.039 0.000 0.724 99 K HN 0.490 nan 8.250 nan 0.000 0.446 100 K N -0.118 120.306 120.400 0.040 0.000 2.026 100 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 100 K C 1.753 178.360 176.600 0.012 0.000 1.048 100 K CA 1.523 57.824 56.287 0.023 0.000 0.929 100 K CB -0.076 32.442 32.500 0.029 0.000 0.713 100 K HN 0.011 nan 8.250 nan 0.000 0.439 101 V N 1.501 121.441 119.914 0.044 0.000 2.295 101 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 101 V C 2.493 178.535 176.094 -0.086 0.000 1.049 101 V CA 1.989 64.315 62.300 0.043 0.000 1.024 101 V CB -0.860 31.055 31.823 0.153 0.000 0.648 101 V HN 0.519 nan 8.190 nan 0.000 0.447 102 A N 0.156 122.936 122.820 -0.067 0.000 1.892 102 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 102 A C 1.994 179.414 177.584 -0.272 0.000 1.188 102 A CA 2.305 54.144 52.037 -0.329 0.000 0.631 102 A CB -0.754 18.236 19.000 -0.016 0.000 0.822 102 A HN 0.555 nan 8.150 nan 0.000 0.447 103 D N -0.535 119.792 120.400 -0.123 0.000 2.178 103 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 103 D C 1.883 178.123 176.300 -0.100 0.000 0.980 103 D CA 1.313 55.258 54.000 -0.091 0.000 0.842 103 D CB -0.352 40.421 40.800 -0.044 0.000 0.948 103 D HN 0.685 nan 8.370 nan 0.000 0.472 104 E N -0.188 119.949 120.200 -0.104 0.000 2.152 104 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 104 E C 1.355 177.882 176.600 -0.121 0.000 0.983 104 E CA 0.440 56.788 56.400 -0.086 0.000 0.818 104 E CB 0.196 29.863 29.700 -0.055 0.000 0.758 104 E HN 0.256 nan 8.360 nan 0.000 0.467 105 L N 0.722 121.811 121.223 -0.223 0.000 2.818 105 L HA 0.200 4.539 4.340 -0.000 0.000 0.243 105 L C 0.167 176.871 176.870 -0.276 0.000 1.185 105 L CA -0.387 54.301 54.840 -0.253 0.000 0.988 105 L CB -0.103 41.763 42.059 -0.321 0.000 1.292 105 L HN 0.103 nan 8.230 nan 0.000 0.519 106 N N 1.343 119.914 118.700 -0.215 0.000 2.740 106 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 106 N C -0.086 175.329 175.510 -0.158 0.000 1.062 106 N CA 0.870 53.837 53.050 -0.138 0.000 0.704 106 N CB -0.747 37.698 38.487 -0.071 0.000 0.968 106 N HN 0.541 nan 8.380 nan 0.000 0.547 107 G N -0.887 107.716 108.800 -0.329 0.000 2.932 107 G HA2 0.739 4.698 3.960 -0.000 0.000 0.283 107 G HA3 0.739 4.698 3.960 -0.000 0.000 0.283 107 G C -1.070 173.842 174.900 0.020 0.000 1.336 107 G CA -0.585 44.404 45.100 -0.185 0.000 1.056 107 G HN 0.256 nan 8.290 nan 0.000 0.522 108 E N -0.921 119.443 120.200 0.274 0.000 2.343 108 E HA 0.398 4.747 4.350 -0.000 0.000 0.270 108 E C -1.042 175.646 176.600 0.146 0.000 0.895 108 E CA -0.796 55.660 56.400 0.093 0.000 0.767 108 E CB 2.589 32.186 29.700 -0.172 0.000 1.248 108 E HN 0.109 nan 8.360 nan 0.000 0.440 109 I N 1.840 122.417 120.570 0.012 0.000 2.460 109 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 109 I C -0.223 175.807 176.117 -0.146 0.000 0.989 109 I CA -0.498 60.791 61.300 -0.018 0.000 1.173 109 I CB 1.380 39.368 38.000 -0.020 0.000 1.338 109 I HN 0.452 nan 8.210 nan 0.000 0.456 110 Q N 5.030 124.739 119.800 -0.152 0.000 2.330 110 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 110 Q C -0.952 174.907 176.000 -0.236 0.000 1.022 110 Q CA -0.826 54.852 55.803 -0.208 0.000 0.796 110 Q CB 3.066 31.701 28.738 -0.172 0.000 1.271 110 Q HN 0.360 nan 8.270 nan 0.000 0.450 111 I N 2.371 122.731 120.570 -0.350 0.000 2.352 111 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 111 I C 0.455 176.355 176.117 -0.361 0.000 1.036 111 I CA -0.170 60.818 61.300 -0.521 0.000 1.336 111 I CB 0.727 38.057 38.000 -1.116 0.000 1.407 111 I HN 0.531 nan 8.210 nan 0.000 0.497 112 E N 6.843 126.912 120.200 -0.219 0.000 2.105 112 E HA 0.283 4.633 4.350 -0.000 0.000 0.285 112 E C -0.177 176.396 176.600 -0.045 0.000 1.055 112 E CA -0.423 55.969 56.400 -0.013 0.000 0.843 112 E CB 1.374 31.171 29.700 0.162 0.000 1.067 112 E HN 0.416 nan 8.360 nan 0.000 0.398 113 I N 4.946 125.383 120.570 -0.223 0.000 2.329 113 I HA 0.086 4.256 4.170 -0.000 0.000 0.295 113 I C -0.366 175.445 176.117 -0.510 0.000 1.109 113 I CA 0.198 61.225 61.300 -0.454 0.000 1.297 113 I CB -0.207 37.321 38.000 -0.786 0.000 1.433 113 I HN 0.345 nan 8.210 nan 0.000 0.509 114 Y N 3.675 123.884 120.300 -0.152 0.000 2.609 114 Y HA 0.742 5.292 4.550 -0.000 0.000 0.342 114 Y C 0.764 176.753 175.900 0.149 0.000 1.058 114 Y CA -0.332 57.753 58.100 -0.025 0.000 1.055 114 Y CB 2.043 40.462 38.460 -0.068 0.000 1.292 114 Y HN 0.691 nan 8.280 nan 0.000 0.476 115 G N 1.068 110.068 108.800 0.333 0.000 2.660 115 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.215 115 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.215 115 G C -0.845 174.234 174.900 0.298 0.000 1.345 115 G CA -0.528 44.736 45.100 0.273 0.000 0.877 115 G HN 0.800 nan 8.290 nan 0.000 0.549 116 N N 1.947 120.762 118.700 0.193 0.000 3.303 116 N HA 0.257 4.996 4.740 -0.000 0.000 0.304 116 N C 0.690 176.259 175.510 0.099 0.000 1.302 116 N CA -0.145 52.959 53.050 0.090 0.000 1.213 116 N CB 0.048 38.562 38.487 0.044 0.000 1.481 116 N HN 0.589 nan 8.380 nan 0.000 0.546 117 W N 1.228 122.580 121.300 0.086 0.000 2.215 117 W HA 0.417 5.077 4.660 -0.001 0.000 0.342 117 W C 0.133 176.680 176.519 0.047 0.000 1.237 117 W CA -0.586 56.825 57.345 0.110 0.000 1.283 117 W CB -0.053 29.534 29.460 0.211 0.000 1.131 117 W HN 0.018 nan 8.180 nan 0.000 0.606 121 D N 1.473 121.699 120.400 -0.291 0.000 2.097 121 D HA -0.084 4.555 4.640 -0.000 0.000 0.195 121 D C 1.626 177.165 176.300 -1.267 0.000 0.989 121 D CA 1.753 55.442 54.000 -0.518 0.000 0.827 121 D CB -0.200 40.448 40.800 -0.253 0.000 0.966 121 D HN 0.452 nan 8.370 nan 0.000 0.456 122 A N 1.028 123.137 122.820 -1.185 0.000 1.933 122 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 122 A C 2.047 179.314 177.584 -0.528 0.000 1.175 122 A CA 1.563 52.875 52.037 -1.209 0.000 0.628 122 A CB -0.392 18.334 19.000 -0.457 0.000 0.814 122 A HN 0.179 nan 8.150 nan 0.000 0.444 123 K N -0.228 119.969 120.400 -0.339 0.000 2.097 123 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 123 K C 2.250 178.769 176.600 -0.135 0.000 1.050 123 K CA 0.970 57.160 56.287 -0.162 0.000 0.938 123 K CB -0.303 32.131 32.500 -0.110 0.000 0.718 123 K HN 0.432 nan 8.250 nan 0.000 0.442 124 A N 1.188 123.877 122.820 -0.218 0.000 1.902 124 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 124 A C 1.653 179.270 177.584 0.056 0.000 1.181 124 A CA 1.192 53.170 52.037 -0.098 0.000 0.623 124 A CB -0.728 18.205 19.000 -0.111 0.000 0.818 124 A HN 0.362 nan 8.150 nan 0.000 0.443 125 W N -0.154 121.153 121.300 0.012 0.000 2.355 125 W HA -0.086 4.573 4.660 -0.001 0.000 0.309 125 W C 2.235 178.750 176.519 -0.006 0.000 1.206 125 W CA 0.915 58.260 57.345 0.001 0.000 1.284 125 W CB -1.621 27.836 29.460 -0.006 0.000 1.145 125 W HN 0.168 nan 8.180 nan 0.000 0.502 126 V N 0.883 120.908 119.914 0.184 0.000 2.427 126 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 126 V C 1.937 178.070 176.094 0.065 0.000 1.051 126 V CA 2.152 64.514 62.300 0.102 0.000 1.048 126 V CB -0.854 31.003 31.823 0.057 0.000 0.666 126 V HN -0.024 nan 8.190 nan 0.000 0.456 127 D N 0.159 120.590 120.400 0.051 0.000 2.178 127 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 127 D C 1.914 178.243 176.300 0.048 0.000 0.980 127 D CA 1.056 55.078 54.000 0.036 0.000 0.842 127 D CB -0.146 40.668 40.800 0.022 0.000 0.948 127 D HN 0.352 nan 8.370 nan 0.000 0.472 128 L N -0.646 120.622 121.223 0.074 0.000 2.610 128 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 128 L C 1.527 178.426 176.870 0.049 0.000 1.149 128 L CA 0.527 55.407 54.840 0.067 0.000 0.872 128 L CB -0.163 41.952 42.059 0.095 0.000 0.992 128 L HN 0.148 nan 8.230 nan 0.000 0.447 129 G N 0.604 109.431 108.800 0.045 0.000 2.157 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 129 G C 0.223 175.135 174.900 0.018 0.000 0.979 129 G CA -0.284 44.831 45.100 0.025 0.000 0.650 129 G HN 0.280 nan 8.290 nan 0.000 0.529 130 I N 1.997 122.592 120.570 0.042 0.000 2.471 130 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 130 I C 1.632 177.756 176.117 0.011 0.000 1.079 130 I CA 0.936 62.246 61.300 0.017 0.000 1.398 130 I CB 1.210 39.228 38.000 0.031 0.000 1.403 130 I HN 0.247 nan 8.210 nan 0.000 0.530 131 T N 1.666 116.189 114.554 -0.051 0.000 3.132 131 T HA 0.290 4.640 4.350 -0.000 0.000 0.274 131 T C 0.318 174.952 174.700 -0.110 0.000 1.011 131 T CA -0.382 61.684 62.100 -0.056 0.000 0.899 131 T CB 0.053 68.881 68.868 -0.067 0.000 1.089 131 T HN 0.547 nan 8.240 nan 0.000 0.543 132 Q N 0.570 120.277 119.800 -0.154 0.000 2.356 132 Q HA 0.770 5.110 4.340 -0.000 0.000 0.270 132 Q C -1.483 174.405 176.000 -0.186 0.000 1.058 132 Q CA -0.982 54.689 55.803 -0.220 0.000 0.802 132 Q CB 2.611 31.122 28.738 -0.379 0.000 1.303 132 Q HN 0.440 nan 8.270 nan 0.000 0.444 133 A N 2.341 125.062 122.820 -0.164 0.000 2.549 133 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 133 A C -1.304 176.189 177.584 -0.151 0.000 1.061 133 A CA -0.632 51.302 52.037 -0.172 0.000 0.690 133 A CB 1.221 20.165 19.000 -0.093 0.000 1.287 133 A HN 0.547 nan 8.150 nan 0.000 0.402 134 I N 1.835 122.309 120.570 -0.159 0.000 2.297 134 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 134 I C -0.730 175.289 176.117 -0.163 0.000 1.033 134 I CA -0.404 60.800 61.300 -0.160 0.000 1.253 134 I CB 0.207 38.132 38.000 -0.124 0.000 1.396 134 I HN 0.667 nan 8.210 nan 0.000 0.476 135 Y N 6.453 126.616 120.300 -0.228 0.000 2.367 135 Y HA 0.315 4.865 4.550 -0.000 0.000 0.342 135 Y C 0.312 176.148 175.900 -0.107 0.000 0.979 135 Y CA -0.180 57.839 58.100 -0.136 0.000 1.161 135 Y CB 0.395 38.814 38.460 -0.068 0.000 1.155 135 Y HN 0.452 nan 8.280 nan 0.000 0.503 136 H N 5.869 124.729 119.070 -0.350 0.000 2.489 136 H HA 0.239 4.795 4.556 -0.000 0.000 0.322 136 H C 0.014 175.269 175.328 -0.121 0.000 1.091 136 H CA -0.831 55.116 56.048 -0.169 0.000 1.291 136 H CB 1.102 30.673 29.762 -0.319 0.000 1.436 136 H HN 0.608 nan 8.280 nan 0.000 0.480 137 R N 2.207 122.695 120.500 -0.019 0.000 2.523 137 R HA -0.066 4.273 4.340 -0.000 0.000 0.281 137 R C 0.188 176.346 176.300 -0.237 0.000 0.969 137 R CA -0.029 55.741 56.100 -0.551 0.000 1.093 137 R CB 0.388 29.977 30.300 -1.185 0.000 0.917 137 R HN 0.735 nan 8.270 nan 0.000 0.408 138 S N 3.108 118.735 115.700 -0.122 0.000 2.560 138 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 138 S C 1.064 175.616 174.600 -0.081 0.000 1.327 138 S CA -0.489 57.678 58.200 -0.056 0.000 1.055 138 S CB 1.563 64.790 63.200 0.046 0.000 0.868 138 S HN 0.816 nan 8.310 nan 0.000 0.506 139 R N 1.936 122.402 120.500 -0.058 0.000 2.075 139 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 139 R C 1.340 177.623 176.300 -0.030 0.000 1.126 139 R CA 2.135 58.209 56.100 -0.044 0.000 0.963 139 R CB -0.936 29.350 30.300 -0.023 0.000 0.858 139 R HN 0.829 nan 8.270 nan 0.000 0.435 140 D N 0.122 120.513 120.400 -0.014 0.000 2.116 140 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 140 D C 1.694 177.985 176.300 -0.015 0.000 0.998 140 D CA 1.944 55.940 54.000 -0.006 0.000 0.836 140 D CB -0.496 40.309 40.800 0.008 0.000 0.951 140 D HN 0.384 nan 8.370 nan 0.000 0.449 141 A N 0.706 123.510 122.820 -0.027 0.000 1.877 141 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 141 A C 2.149 179.696 177.584 -0.063 0.000 1.186 141 A CA 1.749 53.762 52.037 -0.040 0.000 0.620 141 A CB -0.641 18.326 19.000 -0.055 0.000 0.822 141 A HN 0.216 nan 8.150 nan 0.000 0.443 142 E N -0.339 119.808 120.200 -0.088 0.000 2.058 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 142 E C 1.947 178.522 176.600 -0.043 0.000 0.997 142 E CA 1.337 57.687 56.400 -0.083 0.000 0.801 142 E CB -0.229 29.420 29.700 -0.085 0.000 0.746 142 E HN 0.636 nan 8.360 nan 0.000 0.450 143 L N -0.182 121.023 121.223 -0.029 0.000 2.141 143 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 143 L C 2.330 179.194 176.870 -0.010 0.000 1.094 143 L CA 0.938 55.769 54.840 -0.015 0.000 0.763 143 L CB -0.236 41.818 42.059 -0.010 0.000 0.908 143 L HN 0.157 nan 8.230 nan 0.000 0.437 144 A N -0.533 122.280 122.820 -0.011 0.000 2.208 144 A HA 0.254 4.574 4.320 -0.000 0.000 0.209 144 A C 1.719 179.301 177.584 -0.004 0.000 1.161 144 A CA 0.670 52.704 52.037 -0.004 0.000 0.782 144 A CB -0.426 18.573 19.000 -0.001 0.000 0.816 144 A HN 0.492 nan 8.150 nan 0.000 0.477 145 G N 0.293 109.086 108.800 -0.011 0.000 2.198 145 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 145 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 145 G C 0.615 175.513 174.900 -0.004 0.000 1.025 145 G CA 0.588 45.683 45.100 -0.009 0.000 0.769 145 G HN 1.378 nan 8.290 nan 0.000 0.507 146 I N -2.621 117.944 120.570 -0.008 0.000 3.928 146 I HA 0.542 4.711 4.170 -0.000 0.000 0.335 146 I C 1.377 177.500 176.117 0.009 0.000 1.325 146 I CA 0.359 61.663 61.300 0.007 0.000 1.107 146 I CB -0.031 37.978 38.000 0.015 0.000 1.014 146 I HN 1.171 nan 8.210 nan 0.000 0.400 147 G N 1.738 110.522 108.800 -0.027 0.000 2.525 147 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 147 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 147 G C -1.000 173.861 174.900 -0.066 0.000 1.238 147 G CA -0.003 45.078 45.100 -0.031 0.000 0.926 147 G HN 0.469 nan 8.290 nan 0.000 0.574 148 W N 2.016 123.354 121.300 0.064 0.000 2.316 148 W HA 0.555 5.215 4.660 -0.000 0.000 0.308 148 W C 1.104 177.650 176.519 0.045 0.000 1.106 148 W CA 0.126 57.519 57.345 0.081 0.000 1.262 148 W CB 1.337 30.837 29.460 0.068 0.000 1.233 148 W HN 0.783 nan 8.180 nan 0.000 0.447 149 T N -0.881 113.851 114.554 0.296 0.000 2.918 149 T HA 0.193 4.543 4.350 -0.000 0.000 0.283 149 T C 1.161 175.962 174.700 0.168 0.000 1.001 149 T CA -0.510 61.699 62.100 0.182 0.000 1.041 149 T CB 1.594 70.543 68.868 0.136 0.000 1.028 149 T HN 0.351 nan 8.240 nan 0.000 0.511 150 T N 0.997 115.612 114.554 0.102 0.000 2.685 150 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 150 T C 1.617 176.369 174.700 0.087 0.000 1.034 150 T CA 1.827 63.969 62.100 0.071 0.000 1.149 150 T CB -0.623 68.272 68.868 0.045 0.000 0.860 150 T HN 0.820 nan 8.240 nan 0.000 0.449 151 D N 0.629 121.092 120.400 0.105 0.000 2.106 151 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 151 D C 1.785 178.187 176.300 0.171 0.000 0.997 151 D CA 1.361 55.432 54.000 0.117 0.000 0.834 151 D CB -0.147 40.723 40.800 0.117 0.000 0.956 151 D HN 0.249 nan 8.370 nan 0.000 0.448 152 D N 0.093 120.641 120.400 0.246 0.000 2.104 152 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 152 D C 2.310 178.683 176.300 0.122 0.000 0.994 152 D CA 0.515 54.716 54.000 0.335 0.000 0.830 152 D CB -0.356 40.799 40.800 0.592 0.000 0.959 152 D HN 0.295 nan 8.370 nan 0.000 0.452 153 L N 0.491 121.780 121.223 0.110 0.000 2.093 153 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 153 L C 1.846 178.706 176.870 -0.017 0.000 1.085 153 L CA 0.876 55.718 54.840 0.003 0.000 0.755 153 L CB -0.233 41.804 42.059 -0.036 0.000 0.904 153 L HN -0.077 nan 8.230 nan 0.000 0.435 154 D N 0.094 120.506 120.400 0.020 0.000 2.117 154 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 154 D C 1.194 177.514 176.300 0.033 0.000 0.982 154 D CA 0.931 54.944 54.000 0.021 0.000 0.828 154 D CB -0.030 40.789 40.800 0.032 0.000 0.967 154 D HN 0.176 nan 8.370 nan 0.000 0.464 158 Q N 1.253 121.071 119.800 0.029 0.000 2.050 158 Q HA -0.006 4.333 4.340 -0.000 0.000 0.202 158 Q C 2.002 178.038 176.000 0.059 0.000 0.980 158 Q CA 1.588 57.419 55.803 0.046 0.000 0.840 158 Q CB 0.038 28.817 28.738 0.068 0.000 0.898 158 Q HN 0.250 nan 8.270 nan 0.000 0.424 159 L N -0.264 121.008 121.223 0.082 0.000 2.042 159 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 159 L C 2.606 179.504 176.870 0.047 0.000 1.076 159 L CA 1.113 56.007 54.840 0.089 0.000 0.749 159 L CB -0.529 41.596 42.059 0.110 0.000 0.893 159 L HN 0.203 nan 8.230 nan 0.000 0.432 160 S N -0.514 115.201 115.700 0.024 0.000 2.370 160 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 160 S C 2.053 176.666 174.600 0.022 0.000 1.033 160 S CA 1.269 59.479 58.200 0.017 0.000 1.011 160 S CB -0.124 63.085 63.200 0.015 0.000 0.852 160 S HN 0.464 nan 8.310 nan 0.000 0.457 161 A N 0.760 123.594 122.820 0.022 0.000 2.067 161 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 161 A C 1.941 179.535 177.584 0.018 0.000 1.158 161 A CA 0.799 52.847 52.037 0.019 0.000 0.661 161 A CB -0.492 18.517 19.000 0.016 0.000 0.801 161 A HN 0.582 nan 8.150 nan 0.000 0.452 162 L N -1.511 119.725 121.223 0.022 0.000 2.478 162 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 162 L C 1.683 178.565 176.870 0.020 0.000 1.140 162 L CA 0.663 55.514 54.840 0.019 0.000 0.842 162 L CB -0.212 41.860 42.059 0.023 0.000 0.953 162 L HN 0.576 nan 8.230 nan 0.000 0.452 163 G N 0.458 109.270 108.800 0.020 0.000 2.144 163 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 163 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 163 G C 0.156 175.064 174.900 0.012 0.000 0.988 163 G CA -0.497 44.611 45.100 0.015 0.000 0.659 163 G HN 0.223 nan 8.290 nan 0.000 0.522 164 I N 1.247 121.830 120.570 0.022 0.000 2.395 164 I HA 0.290 4.459 4.170 -0.000 0.000 0.289 164 I C 0.357 176.459 176.117 -0.025 0.000 1.023 164 I CA -0.257 61.052 61.300 0.015 0.000 1.350 164 I CB 1.035 39.075 38.000 0.068 0.000 1.409 164 I HN 0.092 nan 8.210 nan 0.000 0.507 165 E N 7.054 127.213 120.200 -0.069 0.000 2.081 165 E HA 0.394 4.744 4.350 -0.000 0.000 0.276 165 E C -0.827 175.680 176.600 -0.154 0.000 0.950 165 E CA -0.497 55.838 56.400 -0.109 0.000 0.776 165 E CB 1.489 31.111 29.700 -0.130 0.000 1.094 165 E HN 0.451 nan 8.360 nan 0.000 0.402 166 L N 1.907 123.031 121.223 -0.164 0.000 2.395 166 L HA 0.250 4.590 4.340 -0.000 0.000 0.269 166 L C 0.319 177.017 176.870 -0.286 0.000 1.133 166 L CA -0.303 54.422 54.840 -0.190 0.000 0.812 166 L CB 1.238 43.191 42.059 -0.176 0.000 1.125 166 L HN 0.412 nan 8.230 nan 0.000 0.452 167 S N 3.067 118.613 115.700 -0.257 0.000 2.433 167 S HA 0.575 5.045 4.470 -0.000 0.000 0.310 167 S C -0.288 174.133 174.600 -0.299 0.000 1.097 167 S CA -0.469 57.556 58.200 -0.292 0.000 1.103 167 S CB 0.818 63.908 63.200 -0.183 0.000 0.992 167 S HN 0.296 nan 8.310 nan 0.000 0.469 168 I N 2.606 122.919 120.570 -0.429 0.000 2.412 168 I HA 0.545 4.715 4.170 -0.000 0.000 0.296 168 I C 0.320 176.387 176.117 -0.083 0.000 0.987 168 I CA -0.216 60.887 61.300 -0.329 0.000 1.180 168 I CB 2.034 39.615 38.000 -0.699 0.000 1.340 168 I HN 0.439 nan 8.210 nan 0.000 0.455 169 T N 3.441 118.024 114.554 0.049 0.000 2.889 169 T HA 0.725 5.074 4.350 -0.000 0.000 0.315 169 T C -0.829 173.997 174.700 0.210 0.000 1.291 169 T CA -0.283 61.872 62.100 0.092 0.000 1.028 169 T CB 1.699 70.510 68.868 -0.095 0.000 1.235 169 T HN 1.042 nan 8.240 nan 0.000 0.491 170 G N 1.066 109.985 108.800 0.197 0.000 2.344 170 G HA2 0.435 4.395 3.960 -0.000 0.000 0.252 170 G HA3 0.435 4.395 3.960 -0.000 0.000 0.252 170 G C 0.802 175.788 174.900 0.143 0.000 1.415 170 G CA 0.429 45.602 45.100 0.121 0.000 1.224 170 G HN 1.896 nan 8.290 nan 0.000 0.616 171 G N 0.544 109.419 108.800 0.125 0.000 2.258 171 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.274 171 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.274 171 G C 0.725 175.746 174.900 0.202 0.000 1.021 171 G CA 0.381 45.560 45.100 0.131 0.000 0.798 171 G HN 1.415 nan 8.290 nan 0.000 0.507 172 I N -0.064 120.654 120.570 0.247 0.000 2.821 172 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 172 I C 0.895 177.106 176.117 0.156 0.000 1.210 172 I CA 0.558 62.013 61.300 0.259 0.000 1.430 172 I CB 0.643 38.781 38.000 0.230 0.000 1.356 172 I HN 0.020 nan 8.210 nan 0.000 0.563 173 V N 9.221 129.223 119.914 0.147 0.000 3.102 173 V HA 0.392 4.512 4.120 -0.000 0.000 0.312 173 V C -1.794 174.337 176.094 0.063 0.000 1.135 173 V CA -1.655 60.701 62.300 0.094 0.000 1.022 173 V CB 2.359 34.244 31.823 0.104 0.000 1.056 173 V HN 0.463 nan 8.190 nan 0.000 0.436 174 P HA -0.139 nan 4.420 nan 0.000 0.217 174 P C 0.816 178.170 177.300 0.090 0.000 1.148 174 P CA 1.427 64.556 63.100 0.050 0.000 0.828 174 P CB 0.276 32.009 31.700 0.055 0.000 0.783 175 E N -1.041 119.222 120.200 0.105 0.000 2.418 175 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 175 E C 1.237 177.959 176.600 0.203 0.000 1.026 175 E CA 0.815 57.302 56.400 0.146 0.000 0.862 175 E CB -0.709 29.064 29.700 0.122 0.000 0.799 175 E HN 0.360 nan 8.360 nan 0.000 0.518 176 D N 0.166 120.640 120.400 0.123 0.000 2.305 176 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 176 D C 1.696 177.876 176.300 -0.200 0.000 0.974 176 D CA 0.209 54.213 54.000 0.007 0.000 0.871 176 D CB 0.106 41.014 40.800 0.180 0.000 0.947 176 D HN 0.136 nan 8.370 nan 0.000 0.516 177 I N 1.560 122.105 120.570 -0.042 0.000 2.248 177 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 177 I C 2.556 178.529 176.117 -0.241 0.000 1.107 177 I CA 1.182 62.464 61.300 -0.029 0.000 1.373 177 I CB -1.225 36.787 38.000 0.020 0.000 1.055 177 I HN 0.155 nan 8.210 nan 0.000 0.418 178 Y N 1.386 121.361 120.300 -0.542 0.000 2.256 178 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 178 Y C 2.336 177.770 175.900 -0.776 0.000 1.155 178 Y CA 1.091 58.551 58.100 -1.066 0.000 1.203 178 Y CB -1.293 36.713 38.460 -0.756 0.000 0.980 178 Y HN 0.013 nan 8.280 nan 0.000 0.530 179 L N -0.805 119.397 121.223 -1.701 0.000 2.263 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 179 L C 1.017 177.198 176.870 -1.149 0.000 1.111 179 L CA 1.341 55.221 54.840 -1.600 0.000 0.773 179 L CB -0.574 40.350 42.059 -1.892 0.000 0.906 179 L HN 0.291 nan 8.230 nan 0.000 0.439 180 F N -1.122 118.610 119.950 -0.364 0.000 2.639 180 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 180 F C 1.179 176.934 175.800 -0.074 0.000 1.097 180 F CA -0.891 57.037 58.000 -0.120 0.000 1.294 180 F CB -0.378 38.696 39.000 0.123 0.000 1.027 180 F HN -0.036 nan 8.300 nan 0.000 0.550 181 E N 0.824 120.857 120.200 -0.278 0.000 2.502 181 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 181 E C 1.427 177.903 176.600 -0.206 0.000 0.974 181 E CA 1.040 57.176 56.400 -0.440 0.000 0.936 181 E CB 0.307 29.784 29.700 -0.372 0.000 0.926 181 E HN 0.561 nan 8.360 nan 0.000 0.459 182 G N 3.841 112.518 108.800 -0.205 0.000 2.184 182 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.264 182 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.264 182 G C 0.209 175.146 174.900 0.062 0.000 0.975 182 G CA 0.352 45.422 45.100 -0.049 0.000 0.642 182 G HN 0.534 nan 8.290 nan 0.000 0.536 183 I N 1.030 121.699 120.570 0.165 0.000 2.331 183 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 183 I C 0.653 176.929 176.117 0.265 0.000 0.998 183 I CA -0.714 60.689 61.300 0.172 0.000 1.267 183 I CB 1.273 39.360 38.000 0.145 0.000 1.386 183 I HN -0.062 nan 8.210 nan 0.000 0.476 184 K N 5.152 125.635 120.400 0.139 0.000 2.395 184 K HA 0.161 4.481 4.320 -0.000 0.000 0.283 184 K C -0.606 175.977 176.600 -0.029 0.000 1.068 184 K CA 0.320 56.663 56.287 0.094 0.000 1.039 184 K CB 0.055 32.577 32.500 0.036 0.000 0.924 184 K HN 0.524 nan 8.250 nan 0.000 0.468 185 T N 3.246 117.723 114.554 -0.129 0.000 2.890 185 T HA 0.120 4.469 4.350 -0.000 0.000 0.295 185 T C 0.550 175.000 174.700 -0.417 0.000 0.993 185 T CA -0.859 61.013 62.100 -0.381 0.000 0.979 185 T CB 1.608 70.075 68.868 -0.668 0.000 0.967 185 T HN 0.311 nan 8.240 nan 0.000 0.441 186 K N 2.396 122.596 120.400 -0.333 0.000 2.031 186 K HA 0.078 4.397 4.320 -0.000 0.000 0.205 186 K C 1.175 177.634 176.600 -0.234 0.000 1.049 186 K CA 1.130 57.272 56.287 -0.240 0.000 0.939 186 K CB -0.004 32.362 32.500 -0.223 0.000 0.717 186 K HN 0.830 nan 8.250 nan 0.000 0.438 187 T N -3.092 111.267 114.554 -0.324 0.000 2.843 187 T HA 0.568 4.917 4.350 -0.000 0.000 0.302 187 T C -0.785 173.597 174.700 -0.530 0.000 1.232 187 T CA -0.894 61.043 62.100 -0.271 0.000 1.009 187 T CB 0.882 69.723 68.868 -0.046 0.000 1.254 187 T HN -0.112 nan 8.240 nan 0.000 0.504 188 F N 0.791 120.658 119.950 -0.138 0.000 2.436 188 F HA 0.669 5.195 4.527 -0.000 0.000 0.340 188 F C 0.162 175.930 175.800 -0.054 0.000 1.113 188 F CA -1.055 56.872 58.000 -0.122 0.000 1.022 188 F CB 1.512 40.451 39.000 -0.102 0.000 1.128 188 F HN 0.437 nan 8.300 nan 0.000 0.466 189 I N 3.199 123.832 120.570 0.104 0.000 2.377 189 I HA 0.736 4.906 4.170 -0.000 0.000 0.293 189 I C -0.266 175.911 176.117 0.099 0.000 0.987 189 I CA -0.550 60.794 61.300 0.073 0.000 1.185 189 I CB 1.564 39.575 38.000 0.017 0.000 1.341 189 I HN 0.670 nan 8.210 nan 0.000 0.455 190 A N 3.846 126.718 122.820 0.087 0.000 2.556 190 A HA 0.849 5.169 4.320 -0.000 0.000 0.294 190 A C -0.001 177.621 177.584 0.062 0.000 1.091 190 A CA -0.245 51.842 52.037 0.083 0.000 0.704 190 A CB 1.286 20.342 19.000 0.093 0.000 1.300 190 A HN 0.769 nan 8.150 nan 0.000 0.406 191 G N -0.148 108.688 108.800 0.060 0.000 3.287 191 G HA2 0.258 4.218 3.960 -0.000 0.000 0.172 191 G HA3 0.258 4.218 3.960 -0.000 0.000 0.172 191 G C 0.689 175.616 174.900 0.045 0.000 1.922 191 G CA -0.013 45.114 45.100 0.046 0.000 0.952 191 G HN 0.718 nan 8.290 nan 0.000 0.520 192 R N 0.534 121.060 120.500 0.044 0.000 2.276 192 R HA 0.166 4.506 4.340 -0.000 0.000 0.203 192 R C 2.371 178.704 176.300 0.056 0.000 1.017 192 R CA 0.647 56.774 56.100 0.044 0.000 1.010 192 R CB -0.130 30.191 30.300 0.036 0.000 0.900 192 R HN 0.321 nan 8.270 nan 0.000 0.469 193 A N 1.026 123.882 122.820 0.059 0.000 2.248 193 A HA -0.026 4.294 4.320 -0.000 0.000 0.210 193 A C 1.740 179.372 177.584 0.080 0.000 1.174 193 A CA 0.815 52.890 52.037 0.063 0.000 0.750 193 A CB -0.205 18.832 19.000 0.062 0.000 0.780 193 A HN 0.212 nan 8.150 nan 0.000 0.478 194 L N -1.409 119.873 121.223 0.098 0.000 2.640 194 L HA 0.323 4.662 4.340 -0.000 0.000 0.230 194 L C 1.135 178.123 176.870 0.197 0.000 1.123 194 L CA 0.107 55.042 54.840 0.158 0.000 0.900 194 L CB 0.196 42.343 42.059 0.146 0.000 1.146 194 L HN 0.387 nan 8.230 nan 0.000 0.484 195 A N -0.898 121.995 122.820 0.122 0.000 2.284 195 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 195 A C 0.737 178.383 177.584 0.104 0.000 1.120 195 A CA 0.210 52.311 52.037 0.107 0.000 0.900 195 A CB 0.344 19.375 19.000 0.052 0.000 1.319 195 A HN 0.256 nan 8.150 nan 0.000 0.494 196 G N -1.051 107.803 108.800 0.089 0.000 2.569 196 G HA2 0.159 4.118 3.960 -0.000 0.000 0.259 196 G HA3 0.159 4.118 3.960 -0.000 0.000 0.259 196 G C 1.099 176.043 174.900 0.073 0.000 1.263 196 G CA 1.075 46.215 45.100 0.068 0.000 0.928 196 G HN 2.082 nan 8.290 nan 0.000 0.572 197 A N -1.141 121.705 122.820 0.043 0.000 1.975 197 A HA 0.317 4.636 4.320 -0.000 0.000 0.215 197 A C 1.932 179.517 177.584 0.002 0.000 1.170 197 A CA 2.056 54.108 52.037 0.026 0.000 0.656 197 A CB -0.152 18.859 19.000 0.018 0.000 0.821 197 A HN 0.696 nan 8.150 nan 0.000 0.449 198 E N -0.472 119.730 120.200 0.004 0.000 2.474 198 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 198 E C 1.720 178.300 176.600 -0.033 0.000 1.039 198 E CA 0.192 56.581 56.400 -0.019 0.000 0.881 198 E CB 0.110 29.808 29.700 -0.004 0.000 0.970 198 E HN 0.571 nan 8.360 nan 0.000 0.486 199 G N 1.508 110.307 108.800 -0.001 0.000 2.422 199 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 199 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 199 G C 1.458 176.251 174.900 -0.177 0.000 1.146 199 G CA 0.608 45.734 45.100 0.043 0.000 0.769 199 G HN 0.203 nan 8.290 nan 0.000 0.547 200 Q N -0.355 119.141 119.800 -0.507 0.000 2.020 200 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 200 Q C 2.564 178.327 176.000 -0.395 0.000 0.982 200 Q CA 1.839 57.092 55.803 -0.917 0.000 0.838 200 Q CB -0.253 28.047 28.738 -0.731 0.000 0.899 200 Q HN 0.662 nan 8.270 nan 0.000 0.423 201 Q N -0.425 119.244 119.800 -0.220 0.000 2.030 201 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 201 Q C 1.959 177.916 176.000 -0.071 0.000 0.986 201 Q CA 2.490 58.225 55.803 -0.114 0.000 0.843 201 Q CB -0.214 28.481 28.738 -0.072 0.000 0.904 201 Q HN 0.611 nan 8.270 nan 0.000 0.420 202 T N -1.544 112.981 114.554 -0.049 0.000 2.803 202 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 202 T C 1.810 176.517 174.700 0.011 0.000 1.052 202 T CA 1.163 63.261 62.100 -0.004 0.000 1.136 202 T CB -0.453 68.427 68.868 0.020 0.000 0.864 202 T HN 0.390 nan 8.240 nan 0.000 0.467 203 A N 1.967 124.787 122.820 0.000 0.000 1.872 203 A HA 0.442 4.762 4.320 -0.000 0.000 0.214 203 A C 2.874 180.480 177.584 0.036 0.000 1.187 203 A CA 1.611 53.682 52.037 0.057 0.000 0.614 203 A CB -1.441 17.648 19.000 0.148 0.000 0.826 203 A HN 0.697 nan 8.150 nan 0.000 0.442 204 A N 0.109 122.923 122.820 -0.011 0.000 1.917 204 A HA 0.040 4.359 4.320 -0.000 0.000 0.219 204 A C 2.507 180.101 177.584 0.018 0.000 1.182 204 A CA 2.469 54.506 52.037 0.000 0.000 0.633 204 A CB -1.101 17.881 19.000 -0.029 0.000 0.819 204 A HN 1.122 nan 8.150 nan 0.000 0.448 205 A N -0.536 122.291 122.820 0.012 0.000 1.902 205 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 205 A C 2.197 179.807 177.584 0.044 0.000 1.181 205 A CA 1.533 53.586 52.037 0.027 0.000 0.623 205 A CB -0.575 18.438 19.000 0.021 0.000 0.818 205 A HN 0.485 nan 8.150 nan 0.000 0.443 206 L N -1.171 120.076 121.223 0.039 0.000 2.017 206 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 206 L C 2.900 179.808 176.870 0.064 0.000 1.073 206 L CA 1.539 56.397 54.840 0.030 0.000 0.745 206 L CB -0.461 41.610 42.059 0.020 0.000 0.894 206 L HN 0.337 nan 8.230 nan 0.000 0.432 207 R N -0.153 120.392 120.500 0.074 0.000 2.081 207 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 207 R C 2.218 178.580 176.300 0.104 0.000 1.131 207 R CA 1.671 57.828 56.100 0.094 0.000 0.960 207 R CB -0.353 29.993 30.300 0.078 0.000 0.856 207 R HN 0.385 nan 8.270 nan 0.000 0.436 208 E N 0.452 120.698 120.200 0.077 0.000 2.097 208 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 208 E C 1.856 178.513 176.600 0.095 0.000 1.000 208 E CA 1.421 57.861 56.400 0.066 0.000 0.804 208 E CB 0.204 29.932 29.700 0.046 0.000 0.740 208 E HN 0.239 nan 8.360 nan 0.000 0.454 209 Q N -0.137 119.755 119.800 0.153 0.000 2.187 209 Q HA -0.029 4.310 4.340 -0.000 0.000 0.199 209 Q C 2.318 178.581 176.000 0.439 0.000 0.957 209 Q CA 0.681 56.653 55.803 0.281 0.000 0.857 209 Q CB -0.050 28.868 28.738 0.299 0.000 0.929 209 Q HN 0.456 nan 8.270 nan 0.000 0.453 210 I N 1.360 122.156 120.570 0.378 0.000 2.179 210 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 210 I C 1.562 177.996 176.117 0.527 0.000 1.088 210 I CA 1.208 62.851 61.300 0.573 0.000 1.357 210 I CB -0.235 37.959 38.000 0.324 0.000 1.051 210 I HN 0.069 nan 8.210 nan 0.000 0.409 211 D N 0.812 121.367 120.400 0.259 0.000 2.190 211 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 211 D C 2.281 178.591 176.300 0.017 0.000 0.992 211 D CA 1.222 55.307 54.000 0.143 0.000 0.854 211 D CB -0.258 40.584 40.800 0.069 0.000 0.936 211 D HN 0.357 nan 8.370 nan 0.000 0.462 212 R N -0.802 119.606 120.500 -0.153 0.000 2.148 212 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 212 R C 1.252 177.094 176.300 -0.763 0.000 1.103 212 R CA 0.735 56.478 56.100 -0.594 0.000 0.983 212 R CB -0.066 29.590 30.300 -1.074 0.000 0.874 212 R HN 0.243 nan 8.270 nan 0.000 0.451 213 F N -2.293 117.652 119.950 -0.009 0.000 2.706 213 F HA 0.286 4.812 4.527 -0.001 0.000 0.313 213 F C 0.579 176.016 175.800 -0.605 0.000 1.096 213 F CA -0.556 57.228 58.000 -0.361 0.000 1.219 213 F CB 0.517 39.162 39.000 -0.592 0.000 1.051 213 F HN -0.061 nan 8.300 nan 0.000 0.568 214 W N 0.000 121.401 121.300 0.168 0.000 2.388 214 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 214 W CA 0.000 57.417 57.345 0.120 0.000 1.226 214 W CB 0.000 29.544 29.460 0.139 0.000 1.126 214 W HN 0.000 nan 8.180 nan 0.000 0.535