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 1tz6_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKVWVIGDAS VDLVPEKQNS YLKCPGGASA NVGVCVARLG GECGFIGCLG DATA SEQUENCE DDDAGRFLRQ VFQDNGVDVT FLRLDADLTS AVLIVNXXXX XXXSFTYLVH DATA SEQUENCE PGADTYVSPQ DLPPFRQYEW FYFSSIGLTD RPAREACLEG ARRMREAGGY DATA SEQUENCE VLFDVNLRSK MWGNTDEIPE LIARSAALAS ICKVSADELC QLSGASHWQD DATA SEQUENCE ARYYLRDLGC DTTIISLGAD GALLITAEGE FHFPAPRVDV VDTTGAGDAF DATA SEQUENCE VGGLLFTLSR ANCWDHALLA EAISNANACG AMAVTAKGAM TALPFPDQLN DATA SEQUENCE TFLS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.577 175.510 0.112 0.000 1.280 5 N CA 0.000 53.140 53.050 0.150 0.000 0.885 5 N CB 0.000 38.646 38.487 0.265 0.000 1.341 6 K N 0.860 121.308 120.400 0.080 0.000 2.295 6 K HA 0.388 4.713 4.320 0.010 0.000 0.270 6 K C -0.708 175.865 176.600 -0.045 0.000 1.011 6 K CA -0.185 56.059 56.287 -0.072 0.000 0.953 6 K CB 0.692 33.065 32.500 -0.212 0.000 0.956 6 K HN 0.256 nan 8.250 nan 0.000 0.477 7 V N 5.157 124.974 119.914 -0.163 0.000 2.334 7 V HA 0.241 4.366 4.120 0.010 0.000 0.281 7 V C -1.055 174.935 176.094 -0.173 0.000 1.016 7 V CA -0.706 61.571 62.300 -0.037 0.000 0.832 7 V CB 0.579 32.382 31.823 -0.032 0.000 0.999 7 V HN 0.725 nan 8.190 nan 0.000 0.439 8 W N 3.797 125.156 121.300 0.098 0.000 2.351 8 W HA 0.647 5.314 4.660 0.011 0.000 0.311 8 W C -0.281 176.178 176.519 -0.099 0.000 1.168 8 W CA -0.542 56.817 57.345 0.024 0.000 1.200 8 W CB 1.505 31.035 29.460 0.118 0.000 1.221 8 W HN 0.258 nan 8.180 nan 0.000 0.519 9 V N 6.027 125.985 119.914 0.074 0.000 2.444 9 V HA 0.442 4.568 4.120 0.010 0.000 0.294 9 V C -0.510 175.423 176.094 -0.268 0.000 1.022 9 V CA -1.134 61.137 62.300 -0.048 0.000 0.850 9 V CB 1.521 33.309 31.823 -0.059 0.000 0.992 9 V HN 0.485 nan 8.190 nan 0.000 0.426 10 I N 4.240 124.646 120.570 -0.273 0.000 2.509 10 I HA 0.904 5.079 4.170 0.010 0.000 0.293 10 I C 0.389 176.400 176.117 -0.176 0.000 1.020 10 I CA 0.401 61.493 61.300 -0.347 0.000 1.088 10 I CB 1.709 39.563 38.000 -0.244 0.000 1.267 10 I HN 0.802 nan 8.210 nan 0.000 0.430 11 G N 6.118 114.789 108.800 -0.216 0.000 2.439 11 G HA2 0.016 3.982 3.960 0.010 0.000 0.186 11 G HA3 0.016 3.982 3.960 0.010 0.000 0.186 11 G C -1.859 173.177 174.900 0.228 0.000 1.260 11 G CA -0.265 44.868 45.100 0.054 0.000 1.020 11 G HN 0.646 nan 8.290 nan 0.000 0.470 12 D N 0.653 121.218 120.400 0.275 0.000 2.210 12 D HA 0.633 5.279 4.640 0.010 0.000 0.249 12 D C -0.029 176.482 176.300 0.353 0.000 1.062 12 D CA 0.157 54.327 54.000 0.284 0.000 0.891 12 D CB 1.739 42.630 40.800 0.153 0.000 1.186 12 D HN 1.249 nan 8.370 nan 0.000 0.432 13 A N 1.535 124.514 122.820 0.265 0.000 2.353 13 A HA 0.595 4.921 4.320 0.010 0.000 0.299 13 A C -0.400 177.203 177.584 0.032 0.000 1.089 13 A CA -0.599 51.503 52.037 0.109 0.000 0.736 13 A CB 1.101 20.093 19.000 -0.014 0.000 1.195 13 A HN 0.752 nan 8.150 nan 0.000 0.447 14 S N 0.606 116.300 115.700 -0.010 0.000 2.697 14 S HA 0.786 5.261 4.470 0.010 0.000 0.289 14 S C -0.971 173.619 174.600 -0.016 0.000 1.149 14 S CA -0.730 57.465 58.200 -0.008 0.000 0.850 14 S CB 1.357 64.556 63.200 -0.001 0.000 1.151 14 S HN 0.919 nan 8.310 nan 0.000 0.491 15 V N 2.264 122.183 119.914 0.007 0.000 2.370 15 V HA 0.406 4.532 4.120 0.010 0.000 0.279 15 V C -0.929 175.153 176.094 -0.021 0.000 1.029 15 V CA -0.524 61.794 62.300 0.030 0.000 0.870 15 V CB 1.034 32.878 31.823 0.034 0.000 0.984 15 V HN 0.838 nan 8.190 nan 0.000 0.451 16 D N 5.300 125.690 120.400 -0.017 0.000 2.232 16 D HA 0.416 5.062 4.640 0.010 0.000 0.242 16 D C -0.277 175.991 176.300 -0.054 0.000 1.093 16 D CA -0.122 53.857 54.000 -0.035 0.000 0.845 16 D CB 2.149 42.948 40.800 -0.001 0.000 1.124 16 D HN 0.328 nan 8.370 nan 0.000 0.467 17 L N 2.216 123.360 121.223 -0.131 0.000 2.255 17 L HA 0.297 4.642 4.340 0.010 0.000 0.289 17 L C -0.292 176.486 176.870 -0.153 0.000 1.046 17 L CA -0.816 53.886 54.840 -0.231 0.000 0.816 17 L CB 1.251 42.957 42.059 -0.588 0.000 1.197 17 L HN 0.002 nan 8.230 nan 0.000 0.427 18 V N 5.422 125.332 119.914 -0.006 0.000 2.311 18 V HA 0.239 4.365 4.120 0.010 0.000 0.275 18 V C -2.082 174.110 176.094 0.165 0.000 1.022 18 V CA -1.890 60.449 62.300 0.064 0.000 0.830 18 V CB 1.183 33.038 31.823 0.054 0.000 1.012 18 V HN 0.587 nan 8.190 nan 0.000 0.452 19 P HA -0.011 nan 4.420 nan 0.000 0.255 19 P C 0.300 177.661 177.300 0.102 0.000 1.173 19 P CA 0.635 63.880 63.100 0.241 0.000 0.780 19 P CB 0.844 32.659 31.700 0.193 0.000 0.758 20 E N 4.840 125.081 120.200 0.070 0.000 2.226 20 E HA 0.108 4.464 4.350 0.010 0.000 0.238 20 E C 0.241 176.841 176.600 0.001 0.000 0.859 20 E CA 0.893 57.310 56.400 0.029 0.000 1.114 20 E CB 0.026 29.738 29.700 0.021 0.000 1.184 20 E HN 0.167 nan 8.360 nan 0.000 0.517 21 K N -0.601 119.786 120.400 -0.022 0.000 2.155 21 K HA 0.354 4.680 4.320 0.010 0.000 0.237 21 K C 0.352 176.917 176.600 -0.058 0.000 1.040 21 K CA 0.471 56.738 56.287 -0.034 0.000 0.912 21 K CB 0.451 32.928 32.500 -0.037 0.000 1.137 21 K HN 0.254 nan 8.250 nan 0.000 0.498 22 Q N 1.403 121.170 119.800 -0.056 0.000 2.292 22 Q HA 0.014 4.359 4.340 0.010 0.000 0.235 22 Q C 0.274 176.214 176.000 -0.100 0.000 0.910 22 Q CA 1.085 56.847 55.803 -0.070 0.000 0.952 22 Q CB -1.297 27.413 28.738 -0.047 0.000 1.089 22 Q HN 0.814 nan 8.270 nan 0.000 0.431 23 N N -3.524 115.097 118.700 -0.132 0.000 1.903 23 N HA 0.058 4.803 4.740 0.010 0.000 0.220 23 N C 0.031 175.426 175.510 -0.192 0.000 1.427 23 N CA 0.452 53.411 53.050 -0.152 0.000 0.697 23 N CB 0.526 38.956 38.487 -0.094 0.000 1.097 23 N HN 0.339 nan 8.380 nan 0.000 0.564 24 S N -0.819 114.752 115.700 -0.216 0.000 2.618 24 S HA 0.617 5.092 4.470 0.010 0.000 0.277 24 S C -1.870 172.623 174.600 -0.180 0.000 1.138 24 S CA -0.552 57.538 58.200 -0.183 0.000 0.844 24 S CB 1.531 64.689 63.200 -0.070 0.000 1.127 24 S HN 0.135 nan 8.310 nan 0.000 0.474 25 Y N 0.590 120.880 120.300 -0.017 0.000 2.425 25 Y HA 0.595 5.151 4.550 0.010 0.000 0.344 25 Y C -0.377 175.511 175.900 -0.019 0.000 0.969 25 Y CA -1.524 56.566 58.100 -0.016 0.000 1.052 25 Y CB 1.695 40.145 38.460 -0.017 0.000 1.215 25 Y HN 0.692 nan 8.280 nan 0.000 0.451 26 L N 4.416 125.740 121.223 0.168 0.000 2.292 26 L HA 0.368 4.714 4.340 0.010 0.000 0.284 26 L C -0.162 176.736 176.870 0.047 0.000 1.065 26 L CA -0.528 54.359 54.840 0.078 0.000 0.806 26 L CB 0.951 43.046 42.059 0.061 0.000 1.175 26 L HN 0.730 nan 8.230 nan 0.000 0.431 27 K N 5.335 125.744 120.400 0.014 0.000 2.267 27 K HA 0.427 4.753 4.320 0.010 0.000 0.282 27 K C -1.406 175.212 176.600 0.030 0.000 1.078 27 K CA -0.399 55.876 56.287 -0.021 0.000 0.903 27 K CB 0.309 32.740 32.500 -0.115 0.000 1.111 27 K HN 0.692 nan 8.250 nan 0.000 0.475 28 C N 4.912 124.246 119.300 0.057 0.000 2.626 28 C HA 0.504 4.970 4.460 0.010 0.000 0.310 28 C C -2.609 172.442 174.990 0.101 0.000 1.191 28 C CA -2.206 56.865 59.018 0.088 0.000 1.517 28 C CB 1.146 28.912 27.740 0.042 0.000 2.102 28 C HN 0.692 nan 8.230 nan 0.000 0.479 29 P HA 0.359 nan 4.420 nan 0.000 0.265 29 P C 0.179 177.435 177.300 -0.073 0.000 1.193 29 P CA 1.042 64.094 63.100 -0.080 0.000 0.765 29 P CB 0.427 31.968 31.700 -0.265 0.000 0.823 30 G N 0.701 109.454 108.800 -0.077 0.000 3.105 30 G HA2 0.739 4.705 3.960 0.010 0.000 0.277 30 G HA3 0.739 4.705 3.960 0.010 0.000 0.277 30 G C -0.590 174.286 174.900 -0.041 0.000 1.375 30 G CA -0.755 44.313 45.100 -0.053 0.000 0.962 30 G HN 0.754 nan 8.290 nan 0.000 0.541 31 G N -2.265 106.522 108.800 -0.021 0.000 3.067 31 G HA2 0.421 4.387 3.960 0.010 0.000 0.686 31 G HA3 0.421 4.387 3.960 0.010 0.000 0.686 31 G C 0.703 175.644 174.900 0.068 0.000 1.119 31 G CA 0.441 45.563 45.100 0.037 0.000 0.790 31 G HN 1.799 nan 8.290 nan 0.000 0.605 32 A N 1.716 124.586 122.820 0.083 0.000 1.877 32 A HA 0.165 4.490 4.320 0.010 0.000 0.216 32 A C 2.770 180.433 177.584 0.132 0.000 1.186 32 A CA 2.840 54.935 52.037 0.098 0.000 0.620 32 A CB -0.619 18.452 19.000 0.119 0.000 0.822 32 A HN 1.581 nan 8.150 nan 0.000 0.443 33 S N -0.047 115.796 115.700 0.239 0.000 2.382 33 S HA -0.018 4.458 4.470 0.010 0.000 0.228 33 S C 2.297 177.091 174.600 0.323 0.000 1.027 33 S CA 1.126 59.496 58.200 0.284 0.000 0.991 33 S CB -0.479 62.935 63.200 0.357 0.000 0.823 33 S HN 0.791 nan 8.310 nan 0.000 0.469 34 A N 2.986 126.050 122.820 0.407 0.000 1.877 34 A HA -0.176 4.150 4.320 0.010 0.000 0.216 34 A C 1.969 179.683 177.584 0.216 0.000 1.186 34 A CA 1.633 53.916 52.037 0.409 0.000 0.620 34 A CB -0.762 18.364 19.000 0.210 0.000 0.822 34 A HN 0.452 nan 8.150 nan 0.000 0.443 35 N N 0.268 119.014 118.700 0.078 0.000 2.043 35 N HA -0.139 4.607 4.740 0.010 0.000 0.193 35 N C 1.771 177.249 175.510 -0.053 0.000 1.037 35 N CA 1.716 54.763 53.050 -0.005 0.000 0.851 35 N CB -0.866 37.607 38.487 -0.023 0.000 1.027 35 N HN 0.239 nan 8.380 nan 0.000 0.422 36 V N 1.169 121.017 119.914 -0.110 0.000 2.324 36 V HA -0.206 3.920 4.120 0.010 0.000 0.250 36 V C 2.448 178.433 176.094 -0.181 0.000 1.060 36 V CA 2.138 64.296 62.300 -0.237 0.000 1.042 36 V CB -1.288 30.207 31.823 -0.546 0.000 0.650 36 V HN 0.397 nan 8.190 nan 0.000 0.450 37 G N -0.557 108.195 108.800 -0.079 0.000 2.421 37 G HA2 -0.203 3.762 3.960 0.010 0.000 0.216 37 G HA3 -0.203 3.762 3.960 0.010 0.000 0.216 37 G C 1.667 176.551 174.900 -0.026 0.000 1.171 37 G CA 1.152 46.231 45.100 -0.033 0.000 0.775 37 G HN 0.388 nan 8.290 nan 0.000 0.543 38 V N 0.122 120.057 119.914 0.035 0.000 2.515 38 V HA -0.190 3.936 4.120 0.010 0.000 0.250 38 V C 2.924 178.932 176.094 -0.144 0.000 1.058 38 V CA 1.568 63.855 62.300 -0.021 0.000 1.064 38 V CB -0.429 31.381 31.823 -0.022 0.000 0.675 38 V HN 0.616 nan 8.190 nan 0.000 0.461 39 C N -0.245 118.960 119.300 -0.158 0.000 2.442 39 C HA -0.127 4.339 4.460 0.010 0.000 0.279 39 C C 2.715 177.553 174.990 -0.253 0.000 1.237 39 C CA 1.439 60.323 59.018 -0.223 0.000 1.722 39 C CB -0.830 26.788 27.740 -0.203 0.000 2.056 39 C HN 0.401 nan 8.230 nan 0.000 0.469 40 V N 1.838 121.636 119.914 -0.194 0.000 2.332 40 V HA -0.187 3.938 4.120 0.010 0.000 0.248 40 V C 2.896 178.894 176.094 -0.160 0.000 1.055 40 V CA 2.338 64.548 62.300 -0.150 0.000 1.038 40 V CB -1.433 30.336 31.823 -0.090 0.000 0.651 40 V HN 0.734 nan 8.190 nan 0.000 0.450 41 A N -0.166 122.564 122.820 -0.150 0.000 1.858 41 A HA -0.240 4.085 4.320 0.010 0.000 0.216 41 A C 2.374 179.830 177.584 -0.214 0.000 1.190 41 A CA 1.919 53.875 52.037 -0.135 0.000 0.617 41 A CB -0.590 18.353 19.000 -0.095 0.000 0.827 41 A HN 0.468 nan 8.150 nan 0.000 0.443 42 R N -0.610 119.693 120.500 -0.327 0.000 2.117 42 R HA -0.114 4.232 4.340 0.010 0.000 0.243 42 R C 1.706 177.723 176.300 -0.471 0.000 1.143 42 R CA 1.480 57.262 56.100 -0.531 0.000 0.968 42 R CB -0.556 29.261 30.300 -0.806 0.000 0.863 42 R HN 0.529 nan 8.270 nan 0.000 0.444 43 L N -0.446 120.468 121.223 -0.516 0.000 2.622 43 L HA 0.021 4.367 4.340 0.010 0.000 0.233 43 L C 1.300 177.844 176.870 -0.543 0.000 1.156 43 L CA 0.698 55.097 54.840 -0.735 0.000 0.866 43 L CB -0.063 41.147 42.059 -1.415 0.000 0.980 43 L HN 0.551 nan 8.230 nan 0.000 0.448 44 G N -0.667 107.993 108.800 -0.234 0.000 2.176 44 G HA2 -0.212 3.754 3.960 0.010 0.000 0.232 44 G HA3 -0.212 3.754 3.960 0.010 0.000 0.232 44 G C 0.572 175.538 174.900 0.111 0.000 0.986 44 G CA -0.214 44.872 45.100 -0.022 0.000 0.643 44 G HN 0.515 nan 8.290 nan 0.000 0.522 45 G N -0.453 108.452 108.800 0.176 0.000 2.599 45 G HA2 0.485 4.451 3.960 0.010 0.000 0.264 45 G HA3 0.485 4.451 3.960 0.010 0.000 0.264 45 G C -0.183 174.744 174.900 0.044 0.000 1.200 45 G CA 0.096 45.320 45.100 0.207 0.000 0.896 45 G HN 0.361 nan 8.290 nan 0.000 0.536 46 E N -0.619 119.583 120.200 0.003 0.000 2.044 46 E HA 0.325 4.680 4.350 0.010 0.000 0.282 46 E C -1.048 175.470 176.600 -0.138 0.000 1.031 46 E CA -0.423 55.939 56.400 -0.062 0.000 0.824 46 E CB 0.710 30.373 29.700 -0.062 0.000 1.076 46 E HN 0.336 nan 8.360 nan 0.000 0.395 47 C N 3.874 123.080 119.300 -0.157 0.000 2.441 47 C HA 0.812 5.278 4.460 0.010 0.000 0.318 47 C C 0.138 174.972 174.990 -0.260 0.000 1.222 47 C CA -0.234 58.655 59.018 -0.216 0.000 1.474 47 C CB 0.348 28.006 27.740 -0.137 0.000 2.125 47 C HN 0.821 nan 8.230 nan 0.000 0.479 48 G N 3.800 112.355 108.800 -0.409 0.000 2.415 48 G HA2 0.610 4.576 3.960 0.010 0.000 0.327 48 G HA3 0.610 4.576 3.960 0.010 0.000 0.327 48 G C -1.348 173.556 174.900 0.006 0.000 1.182 48 G CA -0.333 44.597 45.100 -0.284 0.000 0.924 48 G HN 0.758 nan 8.290 nan 0.000 0.470 49 F N 2.691 122.580 119.950 -0.102 0.000 2.410 49 F HA 0.646 5.180 4.527 0.012 0.000 0.349 49 F C -0.131 175.735 175.800 0.109 0.000 1.117 49 F CA -1.087 56.829 58.000 -0.139 0.000 1.104 49 F CB 1.063 39.685 39.000 -0.631 0.000 1.122 49 F HN 0.211 nan 8.300 nan 0.000 0.483 50 I N 6.483 126.816 120.570 -0.397 0.000 2.354 50 I HA 0.648 4.823 4.170 0.010 0.000 0.286 50 I C 0.240 176.158 176.117 -0.331 0.000 1.007 50 I CA -0.115 61.121 61.300 -0.107 0.000 1.167 50 I CB 0.851 38.844 38.000 -0.011 0.000 1.320 50 I HN 0.776 nan 8.210 nan 0.000 0.458 51 G N 4.139 112.964 108.800 0.042 0.000 2.561 51 G HA2 0.481 4.447 3.960 0.010 0.000 0.310 51 G HA3 0.481 4.447 3.960 0.010 0.000 0.310 51 G C -2.138 172.934 174.900 0.287 0.000 1.292 51 G CA -0.378 44.829 45.100 0.178 0.000 0.811 51 G HN 0.505 nan 8.290 nan 0.000 0.482 52 C N -0.279 119.196 119.300 0.292 0.000 2.626 52 C HA 0.942 5.408 4.460 0.010 0.000 0.310 52 C C -0.624 174.483 174.990 0.196 0.000 1.191 52 C CA -0.351 58.796 59.018 0.215 0.000 1.517 52 C CB 0.085 27.939 27.740 0.191 0.000 2.102 52 C HN 0.719 nan 8.230 nan 0.000 0.479 53 L N 2.976 124.275 121.223 0.127 0.000 2.568 53 L HA 0.643 4.989 4.340 0.010 0.000 0.257 53 L C 0.452 177.338 176.870 0.027 0.000 1.024 53 L CA -0.528 54.361 54.840 0.081 0.000 0.854 53 L CB 1.985 44.095 42.059 0.084 0.000 1.460 53 L HN 0.815 nan 8.230 nan 0.000 0.409 54 G N -1.053 107.750 108.800 0.005 0.000 2.420 54 G HA2 0.127 4.093 3.960 0.010 0.000 0.284 54 G HA3 0.127 4.093 3.960 0.010 0.000 0.284 54 G C 0.071 174.970 174.900 -0.002 0.000 1.177 54 G CA -0.163 44.926 45.100 -0.019 0.000 0.841 54 G HN 0.705 nan 8.290 nan 0.000 0.527 55 D N 0.490 120.885 120.400 -0.009 0.000 2.355 55 D HA -0.029 4.616 4.640 0.010 0.000 0.253 55 D C 0.526 176.828 176.300 0.004 0.000 1.187 55 D CA -0.014 53.986 54.000 0.001 0.000 0.900 55 D CB -0.166 40.632 40.800 -0.004 0.000 0.915 55 D HN 0.525 nan 8.370 nan 0.000 0.516 56 D N -1.466 118.937 120.400 0.004 0.000 2.447 56 D HA 0.007 4.653 4.640 0.010 0.000 0.265 56 D C 1.127 177.441 176.300 0.023 0.000 1.250 56 D CA -0.454 53.550 54.000 0.008 0.000 1.046 56 D CB 0.581 41.381 40.800 0.001 0.000 1.095 56 D HN -0.217 nan 8.370 nan 0.000 0.555 57 D N -0.213 120.198 120.400 0.019 0.000 2.087 57 D HA -0.216 4.429 4.640 0.010 0.000 0.192 57 D C 1.972 178.318 176.300 0.077 0.000 0.993 57 D CA 2.222 56.239 54.000 0.027 0.000 0.828 57 D CB -0.591 40.202 40.800 -0.011 0.000 0.968 57 D HN 0.558 nan 8.370 nan 0.000 0.448 58 A N 1.163 124.021 122.820 0.063 0.000 1.978 58 A HA -0.062 4.263 4.320 0.010 0.000 0.220 58 A C 2.373 180.031 177.584 0.123 0.000 1.170 58 A CA 2.203 54.318 52.037 0.130 0.000 0.636 58 A CB -1.037 18.002 19.000 0.065 0.000 0.810 58 A HN 0.325 nan 8.150 nan 0.000 0.448 59 G N -0.591 108.246 108.800 0.061 0.000 2.414 59 G HA2 -0.184 3.781 3.960 0.010 0.000 0.215 59 G HA3 -0.184 3.781 3.960 0.010 0.000 0.215 59 G C 1.768 176.682 174.900 0.022 0.000 1.188 59 G CA 0.760 45.878 45.100 0.030 0.000 0.783 59 G HN 0.544 nan 8.290 nan 0.000 0.537 60 R N -0.705 119.822 120.500 0.046 0.000 2.081 60 R HA -0.030 4.316 4.340 0.010 0.000 0.235 60 R C 2.320 178.647 176.300 0.046 0.000 1.131 60 R CA 1.262 57.386 56.100 0.040 0.000 0.960 60 R CB -0.609 29.720 30.300 0.048 0.000 0.856 60 R HN 0.410 nan 8.270 nan 0.000 0.436 61 F N 1.852 121.764 119.950 -0.063 0.000 2.046 61 F HA -0.204 4.328 4.527 0.009 0.000 0.297 61 F C 1.911 177.629 175.800 -0.137 0.000 1.123 61 F CA 1.486 59.435 58.000 -0.085 0.000 1.199 61 F CB -0.597 38.354 39.000 -0.081 0.000 0.972 61 F HN -0.113 nan 8.300 nan 0.000 0.474 62 L N 0.122 121.077 121.223 -0.447 0.000 2.042 62 L HA -0.244 4.101 4.340 0.010 0.000 0.210 62 L C 2.819 179.326 176.870 -0.606 0.000 1.076 62 L CA 1.842 56.267 54.840 -0.693 0.000 0.749 62 L CB -0.688 41.116 42.059 -0.424 0.000 0.893 62 L HN 0.159 nan 8.230 nan 0.000 0.432 63 R N -0.244 120.098 120.500 -0.264 0.000 2.091 63 R HA -0.267 4.078 4.340 0.010 0.000 0.238 63 R C 2.363 178.593 176.300 -0.117 0.000 1.136 63 R CA 1.874 57.928 56.100 -0.077 0.000 0.959 63 R CB -0.139 30.160 30.300 -0.001 0.000 0.856 63 R HN 0.227 nan 8.270 nan 0.000 0.437 64 Q N 0.160 119.852 119.800 -0.180 0.000 2.084 64 Q HA -0.111 4.235 4.340 0.010 0.000 0.202 64 Q C 1.941 177.807 176.000 -0.223 0.000 0.978 64 Q CA 1.970 57.684 55.803 -0.149 0.000 0.844 64 Q CB -0.249 28.424 28.738 -0.108 0.000 0.898 64 Q HN 0.249 nan 8.270 nan 0.000 0.426 65 V N 0.237 119.879 119.914 -0.453 0.000 2.332 65 V HA -0.235 3.891 4.120 0.010 0.000 0.248 65 V C 1.931 177.846 176.094 -0.297 0.000 1.055 65 V CA 1.768 63.792 62.300 -0.459 0.000 1.038 65 V CB -0.705 30.681 31.823 -0.729 0.000 0.651 65 V HN 0.305 nan 8.190 nan 0.000 0.450 66 F N 0.570 120.384 119.950 -0.227 0.000 2.171 66 F HA -0.181 4.352 4.527 0.009 0.000 0.300 66 F C 2.575 178.310 175.800 -0.107 0.000 1.090 66 F CA 1.400 59.297 58.000 -0.172 0.000 1.293 66 F CB -0.865 38.024 39.000 -0.185 0.000 1.013 66 F HN 0.239 nan 8.300 nan 0.000 0.486 67 Q N -0.328 119.522 119.800 0.084 0.000 2.083 67 Q HA -0.158 4.188 4.340 0.010 0.000 0.198 67 Q C 1.688 177.701 176.000 0.022 0.000 0.969 67 Q CA 1.357 57.188 55.803 0.047 0.000 0.838 67 Q CB -0.284 28.470 28.738 0.028 0.000 0.900 67 Q HN 0.322 nan 8.270 nan 0.000 0.436 68 D N 0.611 121.007 120.400 -0.008 0.000 2.218 68 D HA -0.104 4.541 4.640 0.010 0.000 0.204 68 D C 1.145 177.459 176.300 0.023 0.000 0.976 68 D CA 0.889 54.889 54.000 0.001 0.000 0.853 68 D CB -0.163 40.624 40.800 -0.020 0.000 0.939 68 D HN 0.217 nan 8.370 nan 0.000 0.481 69 N N -0.460 118.247 118.700 0.011 0.000 2.280 69 N HA 0.079 4.824 4.740 0.010 0.000 0.192 69 N C 0.986 176.497 175.510 0.002 0.000 1.109 69 N CA 0.586 53.639 53.050 0.004 0.000 0.855 69 N CB 1.414 39.881 38.487 -0.033 0.000 0.974 69 N HN 0.167 nan 8.380 nan 0.000 0.482 70 G N 0.724 109.538 108.800 0.023 0.000 2.136 70 G HA2 -0.241 3.725 3.960 0.010 0.000 0.242 70 G HA3 -0.241 3.725 3.960 0.010 0.000 0.242 70 G C -0.082 174.818 174.900 0.001 0.000 0.989 70 G CA -0.108 44.999 45.100 0.011 0.000 0.682 70 G HN 0.147 nan 8.290 nan 0.000 0.522 71 V N 1.121 121.051 119.914 0.026 0.000 2.406 71 V HA 0.398 4.524 4.120 0.010 0.000 0.272 71 V C 0.603 176.686 176.094 -0.018 0.000 1.043 71 V CA -0.259 62.031 62.300 -0.017 0.000 0.915 71 V CB 1.567 33.374 31.823 -0.026 0.000 0.988 71 V HN 0.445 nan 8.190 nan 0.000 0.466 72 D N 4.166 124.543 120.400 -0.038 0.000 2.401 72 D HA 0.079 4.725 4.640 0.010 0.000 0.254 72 D C 0.704 177.039 176.300 0.059 0.000 1.192 72 D CA -0.019 53.989 54.000 0.013 0.000 0.885 72 D CB 1.365 42.164 40.800 -0.001 0.000 1.147 72 D HN 0.419 nan 8.370 nan 0.000 0.478 73 V N 1.261 121.226 119.914 0.084 0.000 3.177 73 V HA 0.162 4.288 4.120 0.010 0.000 0.342 73 V C 1.425 177.599 176.094 0.132 0.000 1.379 73 V CA -0.126 62.244 62.300 0.116 0.000 1.191 73 V CB -0.234 31.652 31.823 0.105 0.000 1.167 73 V HN 0.498 nan 8.190 nan 0.000 0.471 74 T N 1.133 115.776 114.554 0.150 0.000 2.849 74 T HA 0.018 4.373 4.350 0.010 0.000 0.270 74 T C 0.803 175.365 174.700 -0.231 0.000 1.066 74 T CA 2.057 64.157 62.100 -0.000 0.000 1.130 74 T CB -0.424 68.472 68.868 0.047 0.000 0.864 74 T HN 0.625 nan 8.240 nan 0.000 0.481 75 F N 0.501 120.557 119.950 0.177 0.000 2.772 75 F HA 0.434 4.966 4.527 0.010 0.000 0.302 75 F C -0.085 175.808 175.800 0.155 0.000 1.136 75 F CA -0.979 57.106 58.000 0.143 0.000 1.322 75 F CB 0.363 39.446 39.000 0.138 0.000 0.967 75 F HN 0.005 nan 8.300 nan 0.000 0.513 76 L N 2.788 124.161 121.223 0.250 0.000 2.276 76 L HA 0.507 4.853 4.340 0.010 0.000 0.286 76 L C 0.033 176.999 176.870 0.159 0.000 1.024 76 L CA -0.723 54.286 54.840 0.283 0.000 0.826 76 L CB 0.439 42.693 42.059 0.325 0.000 1.211 76 L HN 0.265 nan 8.230 nan 0.000 0.422 77 R N 4.007 124.591 120.500 0.140 0.000 2.532 77 R HA 0.722 5.068 4.340 0.010 0.000 0.295 77 R C -1.511 174.835 176.300 0.076 0.000 0.968 77 R CA -0.894 55.253 56.100 0.079 0.000 0.916 77 R CB 1.216 31.547 30.300 0.052 0.000 1.124 77 R HN 0.493 nan 8.270 nan 0.000 0.463 78 L N 2.699 123.950 121.223 0.046 0.000 2.272 78 L HA 0.296 4.642 4.340 0.010 0.000 0.289 78 L C -0.462 176.412 176.870 0.006 0.000 1.032 78 L CA -0.056 54.802 54.840 0.031 0.000 0.810 78 L CB 1.352 43.427 42.059 0.027 0.000 1.205 78 L HN 0.691 nan 8.230 nan 0.000 0.422 79 D N 2.264 122.656 120.400 -0.013 0.000 2.303 79 D HA 0.386 5.032 4.640 0.010 0.000 0.236 79 D C 0.690 176.957 176.300 -0.054 0.000 1.068 79 D CA -0.228 53.747 54.000 -0.041 0.000 0.830 79 D CB 2.262 43.016 40.800 -0.077 0.000 1.109 79 D HN 0.570 nan 8.370 nan 0.000 0.496 80 A N 3.989 126.784 122.820 -0.041 0.000 1.933 80 A HA -0.177 4.148 4.320 0.010 0.000 0.218 80 A C 1.506 179.058 177.584 -0.053 0.000 1.175 80 A CA 1.256 53.271 52.037 -0.037 0.000 0.628 80 A CB -0.101 18.885 19.000 -0.024 0.000 0.814 80 A HN 0.569 nan 8.150 nan 0.000 0.444 81 D N -0.720 119.636 120.400 -0.073 0.000 2.264 81 D HA 0.034 4.679 4.640 0.010 0.000 0.208 81 D C 0.420 176.637 176.300 -0.138 0.000 0.966 81 D CA 0.486 54.433 54.000 -0.089 0.000 0.864 81 D CB -0.140 40.605 40.800 -0.091 0.000 0.933 81 D HN 0.224 nan 8.370 nan 0.000 0.499 82 L N -0.163 120.952 121.223 -0.180 0.000 2.448 82 L HA 0.354 4.700 4.340 0.010 0.000 0.258 82 L C 0.560 177.360 176.870 -0.118 0.000 1.104 82 L CA -0.078 54.625 54.840 -0.229 0.000 0.800 82 L CB 1.052 42.923 42.059 -0.313 0.000 1.241 82 L HN -0.312 nan 8.230 nan 0.000 0.472 83 T N 0.037 114.530 114.554 -0.101 0.000 2.840 83 T HA 0.354 4.710 4.350 0.010 0.000 0.287 83 T C -0.308 174.368 174.700 -0.040 0.000 0.991 83 T CA -0.544 61.518 62.100 -0.064 0.000 0.964 83 T CB 1.137 69.955 68.868 -0.084 0.000 0.954 83 T HN 0.470 nan 8.240 nan 0.000 0.438 84 S N 2.691 118.381 115.700 -0.018 0.000 2.531 84 S HA 0.431 4.907 4.470 0.010 0.000 0.279 84 S C 0.822 175.421 174.600 -0.001 0.000 1.305 84 S CA -0.820 57.384 58.200 0.006 0.000 1.058 84 S CB 0.494 63.705 63.200 0.018 0.000 0.899 84 S HN 0.927 nan 8.310 nan 0.000 0.493 85 A N 3.627 126.456 122.820 0.014 0.000 2.548 85 A HA 0.396 4.721 4.320 0.010 0.000 0.247 85 A C -0.058 177.530 177.584 0.007 0.000 1.067 85 A CA -0.184 51.861 52.037 0.013 0.000 0.757 85 A CB -0.205 18.817 19.000 0.037 0.000 0.996 85 A HN 0.642 nan 8.150 nan 0.000 0.504 86 V N 3.839 123.751 119.914 -0.003 0.000 2.735 86 V HA 0.682 4.808 4.120 0.010 0.000 0.310 86 V C -0.246 175.831 176.094 -0.030 0.000 1.061 86 V CA -0.436 61.850 62.300 -0.023 0.000 0.913 86 V CB 1.197 33.000 31.823 -0.033 0.000 1.005 86 V HN 1.106 nan 8.190 nan 0.000 0.428 87 L N 2.701 123.880 121.223 -0.073 0.000 2.491 87 L HA 0.824 5.170 4.340 0.010 0.000 0.254 87 L C -1.115 175.666 176.870 -0.148 0.000 1.048 87 L CA -0.744 54.032 54.840 -0.108 0.000 0.855 87 L CB 2.095 44.062 42.059 -0.152 0.000 1.466 87 L HN 0.452 nan 8.230 nan 0.000 0.409 88 I N 1.317 121.804 120.570 -0.138 0.000 2.436 88 I HA 0.581 4.756 4.170 0.010 0.000 0.289 88 I C -0.549 175.570 176.117 0.004 0.000 1.010 88 I CA -1.121 60.082 61.300 -0.162 0.000 1.098 88 I CB 2.008 39.879 38.000 -0.215 0.000 1.266 88 I HN 0.539 nan 8.210 nan 0.000 0.434 89 V N 6.936 126.874 119.914 0.040 0.000 2.644 89 V HA 0.448 4.574 4.120 0.010 0.000 0.295 89 V C -0.228 175.828 176.094 -0.064 0.000 1.053 89 V CA -0.114 62.219 62.300 0.055 0.000 0.987 89 V CB 1.607 33.507 31.823 0.129 0.000 1.006 89 V HN 0.905 nan 8.190 nan 0.000 0.472 99 F N 2.339 122.204 119.950 -0.141 0.000 2.562 99 F HA 0.492 5.025 4.527 0.010 0.000 0.319 99 F C -0.050 175.457 175.800 -0.489 0.000 1.154 99 F CA -0.665 57.125 58.000 -0.349 0.000 0.931 99 F CB 1.605 40.318 39.000 -0.479 0.000 1.198 99 F HN -0.235 nan 8.300 nan 0.000 0.444 100 T N 3.382 117.826 114.554 -0.182 0.000 2.733 100 T HA 0.286 4.641 4.350 0.010 0.000 0.294 100 T C -0.770 173.775 174.700 -0.259 0.000 0.956 100 T CA -0.304 61.705 62.100 -0.153 0.000 0.987 100 T CB -0.128 68.710 68.868 -0.050 0.000 0.920 100 T HN 0.204 nan 8.240 nan 0.000 0.470 101 Y N 3.939 124.289 120.300 0.084 0.000 2.650 101 Y HA 0.219 4.777 4.550 0.013 0.000 0.343 101 Y C 1.042 176.969 175.900 0.045 0.000 1.078 101 Y CA -1.105 57.023 58.100 0.047 0.000 1.356 101 Y CB 0.047 38.535 38.460 0.047 0.000 1.204 101 Y HN 0.464 nan 8.280 nan 0.000 0.508 102 L N 2.100 123.389 121.223 0.110 0.000 1.970 102 L HA -0.136 4.209 4.340 0.010 0.000 0.212 102 L C 0.766 177.699 176.870 0.105 0.000 1.071 102 L CA 1.187 56.082 54.840 0.093 0.000 0.751 102 L CB -0.577 41.502 42.059 0.034 0.000 0.889 102 L HN 0.250 nan 8.230 nan 0.000 0.432 103 V N 1.604 121.534 119.914 0.027 0.000 2.415 103 V HA -0.025 4.101 4.120 0.010 0.000 0.267 103 V C 1.388 177.400 176.094 -0.138 0.000 1.042 103 V CA -0.502 61.708 62.300 -0.150 0.000 1.000 103 V CB -0.270 31.463 31.823 -0.150 0.000 1.015 103 V HN 0.430 nan 8.190 nan 0.000 0.478 104 H N 5.912 125.022 119.070 0.066 0.000 3.243 104 H HA -0.132 4.429 4.556 0.009 0.000 0.299 104 H C -0.633 174.718 175.328 0.038 0.000 1.005 104 H CA 1.678 57.758 56.048 0.052 0.000 1.009 104 H CB -1.972 27.819 29.762 0.048 0.000 1.632 104 H HN 0.435 nan 8.280 nan 0.000 0.938 105 P HA 0.118 nan 4.420 nan 0.000 0.208 105 P C 0.136 177.450 177.300 0.023 0.000 1.200 105 P CA 1.884 65.022 63.100 0.063 0.000 0.924 105 P CB -0.307 31.480 31.700 0.145 0.000 0.774 106 G N -1.970 106.858 108.800 0.047 0.000 3.233 106 G HA2 0.138 4.104 3.960 0.010 0.000 0.686 106 G HA3 0.138 4.104 3.960 0.010 0.000 0.686 106 G C 0.717 175.713 174.900 0.160 0.000 1.153 106 G CA -0.221 44.904 45.100 0.042 0.000 0.853 106 G HN 0.287 nan 8.290 nan 0.000 0.582 107 A N 2.323 125.206 122.820 0.105 0.000 1.929 107 A HA -0.182 4.144 4.320 0.010 0.000 0.221 107 A C 2.279 180.017 177.584 0.257 0.000 1.211 107 A CA 3.031 55.146 52.037 0.130 0.000 0.657 107 A CB -0.770 18.249 19.000 0.031 0.000 0.827 107 A HN 1.921 nan 8.150 nan 0.000 0.462 108 D N -1.380 119.131 120.400 0.184 0.000 2.239 108 D HA -0.144 4.501 4.640 0.010 0.000 0.202 108 D C 1.397 177.788 176.300 0.152 0.000 0.993 108 D CA 1.747 55.856 54.000 0.182 0.000 0.874 108 D CB -1.216 39.678 40.800 0.156 0.000 0.922 108 D HN 0.345 nan 8.370 nan 0.000 0.464 109 T N -0.884 113.758 114.554 0.147 0.000 2.929 109 T HA -0.128 4.228 4.350 0.010 0.000 0.271 109 T C 0.436 175.068 174.700 -0.112 0.000 1.085 109 T CA 0.744 62.833 62.100 -0.019 0.000 1.125 109 T CB -0.343 68.456 68.868 -0.115 0.000 0.874 109 T HN 0.309 nan 8.240 nan 0.000 0.494 110 Y N 1.180 121.488 120.300 0.013 0.000 2.470 110 Y HA 0.271 4.830 4.550 0.016 0.000 0.284 110 Y C 0.895 176.808 175.900 0.021 0.000 1.188 110 Y CA -1.215 56.894 58.100 0.015 0.000 1.269 110 Y CB -0.729 37.742 38.460 0.019 0.000 1.094 110 Y HN -0.013 nan 8.280 nan 0.000 0.518 111 V N 0.544 120.533 119.914 0.124 0.000 2.740 111 V HA 0.333 4.459 4.120 0.010 0.000 0.303 111 V C 0.463 176.583 176.094 0.043 0.000 1.054 111 V CA -0.598 61.756 62.300 0.090 0.000 1.106 111 V CB 0.848 32.711 31.823 0.067 0.000 0.957 111 V HN 0.283 nan 8.190 nan 0.000 0.486 112 S N 2.274 117.996 115.700 0.038 0.000 2.595 112 S HA 0.612 5.088 4.470 0.010 0.000 0.281 112 S C -2.237 172.359 174.600 -0.007 0.000 1.117 112 S CA -1.587 56.618 58.200 0.007 0.000 0.873 112 S CB 2.134 65.342 63.200 0.013 0.000 1.108 112 S HN 0.387 nan 8.310 nan 0.000 0.477 113 P HA -0.181 nan 4.420 nan 0.000 0.218 113 P C 1.307 178.571 177.300 -0.061 0.000 1.152 113 P CA 1.595 64.660 63.100 -0.057 0.000 0.857 113 P CB -0.025 31.635 31.700 -0.066 0.000 0.787 114 Q N -0.968 118.811 119.800 -0.034 0.000 2.170 114 Q HA -0.170 4.176 4.340 0.010 0.000 0.203 114 Q C 1.402 177.401 176.000 -0.002 0.000 0.976 114 Q CA 1.142 56.930 55.803 -0.026 0.000 0.858 114 Q CB -0.482 28.251 28.738 -0.008 0.000 0.907 114 Q HN 0.400 nan 8.270 nan 0.000 0.433 115 D N 0.015 120.427 120.400 0.020 0.000 2.348 115 D HA -0.044 4.602 4.640 0.010 0.000 0.216 115 D C 0.067 176.406 176.300 0.064 0.000 0.970 115 D CA 0.345 54.394 54.000 0.081 0.000 0.889 115 D CB 0.118 40.971 40.800 0.089 0.000 0.912 115 D HN 0.097 nan 8.370 nan 0.000 0.524 116 L N 2.630 123.804 121.223 -0.081 0.000 2.453 116 L HA 0.166 4.512 4.340 0.010 0.000 0.272 116 L C -1.855 174.695 176.870 -0.534 0.000 1.182 116 L CA -1.125 53.542 54.840 -0.288 0.000 0.858 116 L CB 0.266 42.155 42.059 -0.282 0.000 1.120 116 L HN -0.097 nan 8.230 nan 0.000 0.474 117 P HA 0.396 nan 4.420 nan 0.000 0.287 117 P C -2.812 173.694 177.300 -1.323 0.000 1.279 117 P CA -2.260 60.023 63.100 -1.361 0.000 0.867 117 P CB 0.766 30.960 31.700 -2.511 0.000 1.127 118 P HA 0.127 nan 4.420 nan 0.000 0.264 118 P C -0.689 176.254 177.300 -0.595 0.000 1.193 118 P CA 0.697 63.448 63.100 -0.582 0.000 0.763 118 P CB -0.036 31.510 31.700 -0.256 0.000 0.810 119 F N 2.633 122.427 119.950 -0.261 0.000 2.399 119 F HA 0.496 5.026 4.527 0.007 0.000 0.328 119 F C 1.402 177.154 175.800 -0.081 0.000 1.084 119 F CA -0.405 57.480 58.000 -0.192 0.000 1.053 119 F CB 1.002 39.864 39.000 -0.230 0.000 1.209 119 F HN 0.069 nan 8.300 nan 0.000 0.502 120 R N 0.267 120.905 120.500 0.230 0.000 2.856 120 R HA 0.345 4.691 4.340 0.010 0.000 0.258 120 R C -0.666 175.639 176.300 0.009 0.000 1.066 120 R CA -1.197 54.966 56.100 0.104 0.000 1.045 120 R CB 1.726 32.112 30.300 0.144 0.000 1.178 120 R HN 0.653 nan 8.270 nan 0.000 0.499 121 Q N 0.915 120.656 119.800 -0.099 0.000 2.364 121 Q HA -0.057 4.289 4.340 0.010 0.000 0.267 121 Q C -0.787 175.067 176.000 -0.244 0.000 0.999 121 Q CA 0.302 55.908 55.803 -0.328 0.000 0.886 121 Q CB 0.301 28.736 28.738 -0.505 0.000 1.243 121 Q HN 0.615 nan 8.270 nan 0.000 0.415 122 Y N -0.453 119.739 120.300 -0.179 0.000 4.936 122 Y HA -0.285 4.271 4.550 0.010 0.000 0.260 122 Y C -0.308 175.589 175.900 -0.006 0.000 0.928 122 Y CA 1.034 59.063 58.100 -0.119 0.000 1.869 122 Y CB -1.825 36.677 38.460 0.070 0.000 1.344 122 Y HN 0.684 nan 8.280 nan 0.000 0.521 123 E N -0.929 119.321 120.200 0.082 0.000 2.351 123 E HA 0.300 4.655 4.350 0.010 0.000 0.255 123 E C -0.379 176.297 176.600 0.127 0.000 1.188 123 E CA -0.440 56.094 56.400 0.224 0.000 0.940 123 E CB 0.581 30.469 29.700 0.313 0.000 1.094 123 E HN 0.221 nan 8.360 nan 0.000 0.474 124 W N 0.900 122.333 121.300 0.222 0.000 2.702 124 W HA 0.378 5.043 4.660 0.009 0.000 0.331 124 W C -1.009 175.668 176.519 0.263 0.000 1.049 124 W CA -0.533 56.951 57.345 0.233 0.000 1.230 124 W CB 0.993 30.560 29.460 0.178 0.000 1.408 124 W HN 0.317 nan 8.180 nan 0.000 0.492 125 F N 4.825 124.946 119.950 0.286 0.000 2.482 125 F HA 0.499 5.031 4.527 0.008 0.000 0.331 125 F C -1.244 174.785 175.800 0.382 0.000 1.115 125 F CA -1.292 56.823 58.000 0.192 0.000 0.955 125 F CB 0.791 39.704 39.000 -0.146 0.000 1.136 125 F HN 0.309 nan 8.300 nan 0.000 0.452 126 Y N 7.671 127.840 120.300 -0.218 0.000 2.485 126 Y HA 0.717 5.276 4.550 0.015 0.000 0.345 126 Y C -1.823 174.060 175.900 -0.028 0.000 0.998 126 Y CA -1.636 56.454 58.100 -0.016 0.000 1.059 126 Y CB 1.486 39.932 38.460 -0.022 0.000 1.234 126 Y HN 0.579 nan 8.280 nan 0.000 0.461 127 F N 1.667 120.948 119.950 -1.115 0.000 2.725 127 F HA 0.679 5.207 4.527 0.002 0.000 0.309 127 F C -1.606 173.805 175.800 -0.649 0.000 1.132 127 F CA -0.782 56.808 58.000 -0.684 0.000 0.957 127 F CB 0.348 39.287 39.000 -0.103 0.000 1.286 127 F HN 0.522 nan 8.300 nan 0.000 0.440 128 S N 0.146 115.641 115.700 -0.342 0.000 2.726 128 S HA 0.541 5.016 4.470 0.010 0.000 0.308 128 S C 0.644 175.282 174.600 0.063 0.000 1.115 128 S CA -0.081 57.889 58.200 -0.384 0.000 0.965 128 S CB 1.132 64.232 63.200 -0.167 0.000 1.145 128 S HN 1.445 nan 8.310 nan 0.000 0.532 129 S N 0.035 115.787 115.700 0.086 0.000 2.474 129 S HA -0.031 4.445 4.470 0.010 0.000 0.235 129 S C 1.581 176.384 174.600 0.338 0.000 0.997 129 S CA 0.563 59.007 58.200 0.407 0.000 0.949 129 S CB -1.017 62.445 63.200 0.436 0.000 0.766 129 S HN 0.637 nan 8.310 nan 0.000 0.517 130 I N 2.035 122.718 120.570 0.188 0.000 2.361 130 I HA -0.080 4.096 4.170 0.010 0.000 0.251 130 I C 2.622 178.758 176.117 0.033 0.000 1.133 130 I CA 1.282 62.639 61.300 0.096 0.000 1.413 130 I CB -0.597 37.450 38.000 0.078 0.000 1.073 130 I HN 0.521 nan 8.210 nan 0.000 0.424 131 G N -0.113 108.756 108.800 0.115 0.000 2.920 131 G HA2 0.057 4.023 3.960 0.010 0.000 0.208 131 G HA3 0.057 4.023 3.960 0.010 0.000 0.208 131 G C 1.406 176.346 174.900 0.068 0.000 1.159 131 G CA -0.048 45.108 45.100 0.093 0.000 0.784 131 G HN 0.289 nan 8.290 nan 0.000 0.535 132 L N 0.306 121.588 121.223 0.099 0.000 2.585 132 L HA 0.090 4.436 4.340 0.010 0.000 0.226 132 L C 2.637 179.347 176.870 -0.266 0.000 1.113 132 L CA 0.243 55.129 54.840 0.075 0.000 0.876 132 L CB -0.071 42.186 42.059 0.331 0.000 1.072 132 L HN 0.068 nan 8.230 nan 0.000 0.468 133 T N -1.018 113.186 114.554 -0.582 0.000 2.652 133 T HA -0.103 4.253 4.350 0.010 0.000 0.267 133 T C 0.618 174.899 174.700 -0.698 0.000 1.039 133 T CA 1.090 62.449 62.100 -1.236 0.000 1.153 133 T CB -0.076 68.165 68.868 -1.046 0.000 0.863 133 T HN 0.238 nan 8.240 nan 0.000 0.428 134 D N -0.211 119.954 120.400 -0.393 0.000 2.269 134 D HA 0.380 5.026 4.640 0.010 0.000 0.244 134 D C 0.902 177.088 176.300 -0.191 0.000 0.992 134 D CA -0.620 53.221 54.000 -0.266 0.000 0.894 134 D CB 1.922 42.577 40.800 -0.241 0.000 1.248 134 D HN -0.167 nan 8.370 nan 0.000 0.468 135 R N 2.263 122.665 120.500 -0.162 0.000 2.196 135 R HA -0.195 4.150 4.340 0.010 0.000 0.244 135 R C -1.102 175.124 176.300 -0.124 0.000 1.121 135 R CA 2.360 58.384 56.100 -0.126 0.000 0.930 135 R CB -1.721 28.508 30.300 -0.118 0.000 0.890 135 R HN 0.358 nan 8.270 nan 0.000 0.435 136 P HA 0.012 nan 4.420 nan 0.000 0.210 136 P C 1.003 178.252 177.300 -0.086 0.000 1.192 136 P CA 2.084 65.109 63.100 -0.126 0.000 0.913 136 P CB -0.482 31.115 31.700 -0.171 0.000 0.774 137 A N 0.084 122.853 122.820 -0.086 0.000 1.985 137 A HA -0.323 4.002 4.320 0.010 0.000 0.223 137 A C 2.358 179.920 177.584 -0.037 0.000 1.189 137 A CA 1.942 53.954 52.037 -0.042 0.000 0.658 137 A CB -1.358 17.622 19.000 -0.035 0.000 0.820 137 A HN 0.020 nan 8.150 nan 0.000 0.464 138 R N -0.799 119.669 120.500 -0.055 0.000 2.096 138 R HA -0.193 4.153 4.340 0.010 0.000 0.240 138 R C 2.043 178.315 176.300 -0.046 0.000 1.139 138 R CA 2.018 58.098 56.100 -0.033 0.000 0.952 138 R CB -0.328 29.950 30.300 -0.037 0.000 0.854 138 R HN 0.646 nan 8.270 nan 0.000 0.436 139 E N -0.086 120.081 120.200 -0.055 0.000 2.106 139 E HA -0.070 4.286 4.350 0.010 0.000 0.192 139 E C 1.816 178.370 176.600 -0.077 0.000 0.984 139 E CA 1.196 57.557 56.400 -0.065 0.000 0.806 139 E CB -0.224 29.442 29.700 -0.057 0.000 0.750 139 E HN 0.343 nan 8.360 nan 0.000 0.458 140 A N 0.228 123.016 122.820 -0.054 0.000 1.883 140 A HA -0.243 4.083 4.320 0.010 0.000 0.217 140 A C 2.384 179.943 177.584 -0.042 0.000 1.186 140 A CA 1.622 53.639 52.037 -0.034 0.000 0.624 140 A CB -1.012 17.988 19.000 0.001 0.000 0.822 140 A HN 0.420 nan 8.150 nan 0.000 0.444 141 C N -0.852 118.399 119.300 -0.082 0.000 2.462 141 C HA -0.003 4.463 4.460 0.010 0.000 0.278 141 C C 2.637 177.333 174.990 -0.489 0.000 1.253 141 C CA 0.938 59.809 59.018 -0.245 0.000 1.713 141 C CB -1.553 26.038 27.740 -0.248 0.000 2.049 141 C HN 0.615 nan 8.230 nan 0.000 0.477 142 L N 0.759 121.788 121.223 -0.322 0.000 2.093 142 L HA -0.118 4.227 4.340 0.010 0.000 0.208 142 L C 2.681 179.388 176.870 -0.271 0.000 1.085 142 L CA 1.598 56.266 54.840 -0.285 0.000 0.755 142 L CB -0.653 41.321 42.059 -0.143 0.000 0.904 142 L HN 0.332 nan 8.230 nan 0.000 0.435 143 E N 0.552 120.621 120.200 -0.220 0.000 2.158 143 E HA -0.091 4.265 4.350 0.010 0.000 0.191 143 E C 2.078 178.518 176.600 -0.268 0.000 0.982 143 E CA 1.182 57.464 56.400 -0.196 0.000 0.823 143 E CB -0.249 29.369 29.700 -0.138 0.000 0.766 143 E HN 0.275 nan 8.360 nan 0.000 0.468 144 G N 0.592 109.195 108.800 -0.329 0.000 2.459 144 G HA2 -0.270 3.696 3.960 0.010 0.000 0.217 144 G HA3 -0.270 3.696 3.960 0.010 0.000 0.217 144 G C 1.723 175.938 174.900 -1.142 0.000 1.183 144 G CA 1.244 46.041 45.100 -0.505 0.000 0.776 144 G HN 0.443 nan 8.290 nan 0.000 0.552 145 A N 0.355 122.449 122.820 -1.210 0.000 1.930 145 A HA 0.026 4.351 4.320 0.010 0.000 0.217 145 A C 2.325 179.612 177.584 -0.494 0.000 1.175 145 A CA 1.785 53.262 52.037 -0.933 0.000 0.627 145 A CB -0.425 18.305 19.000 -0.449 0.000 0.815 145 A HN 0.366 nan 8.150 nan 0.000 0.443 146 R N -0.365 119.919 120.500 -0.360 0.000 2.081 146 R HA -0.109 4.236 4.340 0.010 0.000 0.235 146 R C 2.387 178.564 176.300 -0.205 0.000 1.131 146 R CA 1.474 57.439 56.100 -0.226 0.000 0.960 146 R CB -0.243 29.954 30.300 -0.173 0.000 0.856 146 R HN 0.524 nan 8.270 nan 0.000 0.436 147 R N -0.153 120.230 120.500 -0.195 0.000 2.081 147 R HA -0.156 4.190 4.340 0.010 0.000 0.235 147 R C 2.304 178.567 176.300 -0.062 0.000 1.131 147 R CA 1.725 57.778 56.100 -0.079 0.000 0.960 147 R CB -0.386 29.924 30.300 0.015 0.000 0.856 147 R HN 0.209 nan 8.270 nan 0.000 0.436 148 M N 0.727 120.164 119.600 -0.273 0.000 2.117 148 M HA -0.119 4.366 4.480 0.010 0.000 0.262 148 M C 1.884 178.003 176.300 -0.302 0.000 1.065 148 M CA 1.662 56.691 55.300 -0.451 0.000 1.114 148 M CB -0.082 32.010 32.600 -0.848 0.000 1.361 148 M HN -0.147 nan 8.290 nan 0.000 0.408 149 R N 0.198 120.541 120.500 -0.262 0.000 2.066 149 R HA -0.098 4.248 4.340 0.010 0.000 0.232 149 R C 2.229 178.424 176.300 -0.175 0.000 1.131 149 R CA 1.619 57.599 56.100 -0.201 0.000 0.955 149 R CB -1.194 29.021 30.300 -0.142 0.000 0.851 149 R HN 0.635 nan 8.270 nan 0.000 0.432 150 E N 0.178 120.291 120.200 -0.147 0.000 2.209 150 E HA -0.126 4.230 4.350 0.010 0.000 0.196 150 E C 1.173 177.697 176.600 -0.127 0.000 0.993 150 E CA 1.133 57.461 56.400 -0.120 0.000 0.819 150 E CB 0.087 29.727 29.700 -0.100 0.000 0.745 150 E HN 0.298 nan 8.360 nan 0.000 0.477 151 A N -0.407 122.331 122.820 -0.138 0.000 2.251 151 A HA 0.258 4.584 4.320 0.010 0.000 0.209 151 A C 1.542 178.988 177.584 -0.229 0.000 1.187 151 A CA 0.875 52.829 52.037 -0.139 0.000 0.823 151 A CB -0.033 18.928 19.000 -0.066 0.000 0.846 151 A HN 0.385 nan 8.150 nan 0.000 0.486 152 G N -1.890 106.741 108.800 -0.281 0.000 2.141 152 G HA2 -0.023 3.942 3.960 0.010 0.000 0.242 152 G HA3 -0.023 3.942 3.960 0.010 0.000 0.242 152 G C 0.659 175.193 174.900 -0.610 0.000 0.982 152 G CA 0.318 45.177 45.100 -0.402 0.000 0.662 152 G HN 1.309 nan 8.290 nan 0.000 0.527 153 G N -1.242 107.235 108.800 -0.539 0.000 2.535 153 G HA2 0.662 4.628 3.960 0.010 0.000 0.303 153 G HA3 0.662 4.628 3.960 0.010 0.000 0.303 153 G C -0.552 173.847 174.900 -0.836 0.000 1.237 153 G CA -0.961 43.728 45.100 -0.684 0.000 0.986 153 G HN 0.265 nan 8.290 nan 0.000 0.494 154 Y N -1.726 118.262 120.300 -0.521 0.000 2.487 154 Y HA 0.566 5.121 4.550 0.008 0.000 0.337 154 Y C 0.158 175.861 175.900 -0.327 0.000 1.076 154 Y CA -0.950 56.742 58.100 -0.680 0.000 1.115 154 Y CB 2.342 39.724 38.460 -1.797 0.000 1.235 154 Y HN 0.227 nan 8.280 nan 0.000 0.468 155 V N 3.761 123.732 119.914 0.095 0.000 2.487 155 V HA 0.389 4.515 4.120 0.010 0.000 0.298 155 V C -0.921 175.426 176.094 0.421 0.000 1.028 155 V CA -0.906 61.596 62.300 0.336 0.000 0.860 155 V CB 1.930 33.934 31.823 0.301 0.000 0.991 155 V HN 0.639 nan 8.190 nan 0.000 0.427 156 L N 5.673 127.197 121.223 0.502 0.000 2.316 156 L HA 0.611 4.956 4.340 0.010 0.000 0.280 156 L C -1.214 175.735 176.870 0.131 0.000 1.006 156 L CA -0.481 54.569 54.840 0.351 0.000 0.836 156 L CB 0.952 43.222 42.059 0.352 0.000 1.221 156 L HN 0.639 nan 8.230 nan 0.000 0.418 157 F N 4.763 124.626 119.950 -0.144 0.000 2.410 157 F HA 0.373 4.914 4.527 0.022 0.000 0.349 157 F C -0.279 175.330 175.800 -0.318 0.000 1.117 157 F CA -0.578 57.126 58.000 -0.493 0.000 1.104 157 F CB 1.024 39.731 39.000 -0.489 0.000 1.122 157 F HN 0.446 nan 8.300 nan 0.000 0.483 158 D N 5.984 125.700 120.400 -1.141 0.000 2.460 158 D HA 0.136 4.781 4.640 0.010 0.000 0.232 158 D C -1.032 174.600 176.300 -1.114 0.000 1.079 158 D CA -0.323 53.212 54.000 -0.774 0.000 0.864 158 D CB 1.279 41.917 40.800 -0.269 0.000 1.048 158 D HN 0.401 nan 8.370 nan 0.000 0.523 159 V N 5.164 124.516 119.914 -0.936 0.000 2.409 159 V HA 0.188 4.313 4.120 0.010 0.000 0.270 159 V C -0.267 175.670 176.094 -0.262 0.000 1.019 159 V CA -0.019 61.952 62.300 -0.549 0.000 1.066 159 V CB 0.077 31.851 31.823 -0.080 0.000 1.021 159 V HN 0.520 nan 8.190 nan 0.000 0.476 160 N N 6.391 124.980 118.700 -0.184 0.000 3.112 160 N HA 0.189 4.935 4.740 0.010 0.000 0.270 160 N C -0.544 174.997 175.510 0.053 0.000 1.385 160 N CA -0.548 52.473 53.050 -0.048 0.000 0.986 160 N CB 0.601 39.076 38.487 -0.020 0.000 1.261 160 N HN 0.658 nan 8.380 nan 0.000 0.495 161 L N 2.244 123.498 121.223 0.053 0.000 2.578 161 L HA 0.057 4.403 4.340 0.010 0.000 0.279 161 L C 0.525 177.483 176.870 0.146 0.000 1.227 161 L CA 0.906 55.804 54.840 0.096 0.000 0.900 161 L CB 0.230 42.305 42.059 0.026 0.000 1.144 161 L HN 0.245 nan 8.230 nan 0.000 0.496 162 R N 2.875 123.511 120.500 0.227 0.000 2.627 162 R HA 0.176 4.522 4.340 0.010 0.000 0.251 162 R C 1.119 177.608 176.300 0.314 0.000 1.524 162 R CA -0.067 56.192 56.100 0.265 0.000 1.606 162 R CB 0.238 30.696 30.300 0.263 0.000 1.396 162 R HN 0.738 nan 8.270 nan 0.000 0.724 163 S N 1.383 117.174 115.700 0.152 0.000 2.406 163 S HA -0.299 4.177 4.470 0.010 0.000 0.242 163 S C 1.599 176.355 174.600 0.261 0.000 1.079 163 S CA 1.899 60.136 58.200 0.061 0.000 1.133 163 S CB -0.009 63.182 63.200 -0.016 0.000 1.005 163 S HN 0.467 nan 8.310 nan 0.000 0.443 164 K N 0.656 121.190 120.400 0.223 0.000 2.144 164 K HA -0.147 4.179 4.320 0.010 0.000 0.209 164 K C 1.960 178.670 176.600 0.183 0.000 1.047 164 K CA 1.756 58.170 56.287 0.211 0.000 0.927 164 K CB -0.395 32.257 32.500 0.254 0.000 0.716 164 K HN 0.450 nan 8.250 nan 0.000 0.454 165 M N -0.777 118.906 119.600 0.137 0.000 2.630 165 M HA -0.062 4.424 4.480 0.010 0.000 0.254 165 M C -0.011 176.256 176.300 -0.055 0.000 1.092 165 M CA 0.628 55.866 55.300 -0.104 0.000 1.087 165 M CB -0.083 32.299 32.600 -0.364 0.000 1.453 165 M HN 0.097 nan 8.290 nan 0.000 0.509 166 W N -0.140 121.137 121.300 -0.038 0.000 2.166 166 W HA 0.463 5.116 4.660 -0.011 0.000 0.364 166 W C 1.471 177.989 176.519 -0.001 0.000 1.344 166 W CA -0.266 57.071 57.345 -0.014 0.000 1.471 166 W CB -0.139 29.324 29.460 0.006 0.000 1.220 166 W HN -0.052 nan 8.180 nan 0.000 0.666 167 G N 0.748 109.705 108.800 0.262 0.000 2.648 167 G HA2 -0.066 3.900 3.960 0.010 0.000 0.217 167 G HA3 -0.066 3.900 3.960 0.010 0.000 0.217 167 G C -0.011 174.994 174.900 0.175 0.000 1.386 167 G CA 0.103 45.297 45.100 0.157 0.000 0.920 167 G HN 0.483 nan 8.290 nan 0.000 0.540 168 N N 0.794 119.601 118.700 0.177 0.000 2.443 168 N HA 0.110 4.856 4.740 0.010 0.000 0.269 168 N C 0.708 176.289 175.510 0.119 0.000 0.985 168 N CA 0.309 53.433 53.050 0.122 0.000 0.921 168 N CB 1.496 40.032 38.487 0.082 0.000 1.195 168 N HN 0.258 nan 8.380 nan 0.000 0.492 169 T N -1.113 113.471 114.554 0.050 0.000 3.202 169 T HA -0.125 4.231 4.350 0.010 0.000 0.267 169 T C 0.361 175.000 174.700 -0.101 0.000 1.183 169 T CA 0.810 62.852 62.100 -0.096 0.000 1.055 169 T CB -0.316 68.470 68.868 -0.137 0.000 0.898 169 T HN 0.388 nan 8.240 nan 0.000 0.555 170 D N 1.565 121.955 120.400 -0.016 0.000 2.312 170 D HA -0.015 4.631 4.640 0.010 0.000 0.211 170 D C 1.898 178.196 176.300 -0.004 0.000 0.964 170 D CA 0.712 54.706 54.000 -0.010 0.000 0.877 170 D CB 0.016 40.826 40.800 0.017 0.000 0.924 170 D HN 0.730 nan 8.370 nan 0.000 0.515 171 E N 0.215 120.427 120.200 0.020 0.000 2.230 171 E HA 0.018 4.374 4.350 0.010 0.000 0.192 171 E C 2.172 178.764 176.600 -0.014 0.000 0.987 171 E CA -0.024 56.419 56.400 0.072 0.000 0.841 171 E CB 0.310 30.151 29.700 0.234 0.000 0.783 171 E HN 0.271 nan 8.360 nan 0.000 0.481 172 I N 1.677 122.090 120.570 -0.261 0.000 2.091 172 I HA -0.252 3.923 4.170 0.010 0.000 0.239 172 I C -0.652 175.402 176.117 -0.104 0.000 1.061 172 I CA 1.496 62.564 61.300 -0.388 0.000 1.317 172 I CB -1.312 36.304 38.000 -0.639 0.000 1.031 172 I HN 0.058 nan 8.210 nan 0.000 0.401 173 P HA -0.217 nan 4.420 nan 0.000 0.215 173 P C 1.444 178.766 177.300 0.037 0.000 1.157 173 P CA 1.480 64.606 63.100 0.043 0.000 0.874 173 P CB 0.047 31.778 31.700 0.052 0.000 0.790 174 E N -0.554 119.661 120.200 0.024 0.000 2.038 174 E HA -0.183 4.173 4.350 0.010 0.000 0.195 174 E C 1.829 178.446 176.600 0.028 0.000 1.000 174 E CA 1.371 57.786 56.400 0.025 0.000 0.803 174 E CB -1.186 28.534 29.700 0.033 0.000 0.750 174 E HN -0.070 nan 8.360 nan 0.000 0.448 175 L N 0.686 121.948 121.223 0.064 0.000 2.046 175 L HA -0.148 4.197 4.340 0.010 0.000 0.208 175 L C 2.372 179.254 176.870 0.020 0.000 1.077 175 L CA 1.324 56.214 54.840 0.084 0.000 0.747 175 L CB -1.083 41.103 42.059 0.213 0.000 0.896 175 L HN 0.306 nan 8.230 nan 0.000 0.432 176 I N -0.342 120.259 120.570 0.051 0.000 2.194 176 I HA -0.318 3.858 4.170 0.010 0.000 0.246 176 I C 2.608 178.684 176.117 -0.069 0.000 1.093 176 I CA 1.590 62.913 61.300 0.039 0.000 1.355 176 I CB -1.337 36.761 38.000 0.164 0.000 1.046 176 I HN 0.216 nan 8.210 nan 0.000 0.413 177 A N 0.975 123.767 122.820 -0.046 0.000 1.902 177 A HA -0.223 4.102 4.320 0.010 0.000 0.217 177 A C 2.728 180.260 177.584 -0.086 0.000 1.181 177 A CA 2.524 54.514 52.037 -0.078 0.000 0.623 177 A CB -0.960 18.002 19.000 -0.064 0.000 0.818 177 A HN 0.431 nan 8.150 nan 0.000 0.443 178 R N -0.323 120.133 120.500 -0.072 0.000 2.096 178 R HA -0.046 4.299 4.340 0.010 0.000 0.235 178 R C 2.404 178.642 176.300 -0.104 0.000 1.127 178 R CA 2.150 58.209 56.100 -0.067 0.000 0.968 178 R CB -1.626 28.651 30.300 -0.039 0.000 0.861 178 R HN 0.568 nan 8.270 nan 0.000 0.440 179 S N 0.399 115.973 115.700 -0.209 0.000 2.345 179 S HA 0.017 4.493 4.470 0.010 0.000 0.220 179 S C 2.591 176.998 174.600 -0.321 0.000 1.031 179 S CA 1.045 59.015 58.200 -0.383 0.000 0.996 179 S CB -0.438 62.027 63.200 -1.225 0.000 0.882 179 S HN 0.819 nan 8.310 nan 0.000 0.445 180 A N 1.475 124.128 122.820 -0.278 0.000 2.024 180 A HA 0.039 4.365 4.320 0.010 0.000 0.220 180 A C 2.261 179.832 177.584 -0.022 0.000 1.164 180 A CA 1.728 53.719 52.037 -0.077 0.000 0.643 180 A CB -0.921 18.064 19.000 -0.025 0.000 0.806 180 A HN 0.511 nan 8.150 nan 0.000 0.451 181 A N -0.288 122.504 122.820 -0.046 0.000 1.898 181 A HA 0.015 4.340 4.320 0.010 0.000 0.216 181 A C 2.041 179.626 177.584 0.003 0.000 1.181 181 A CA 1.413 53.439 52.037 -0.018 0.000 0.620 181 A CB -0.499 18.482 19.000 -0.033 0.000 0.819 181 A HN 0.472 nan 8.150 nan 0.000 0.442 182 L N -0.521 120.702 121.223 -0.001 0.000 2.395 182 L HA 0.101 4.447 4.340 0.010 0.000 0.218 182 L C 1.432 178.355 176.870 0.088 0.000 1.130 182 L CA 0.067 54.922 54.840 0.026 0.000 0.826 182 L CB -0.469 41.603 42.059 0.023 0.000 0.941 182 L HN 0.378 nan 8.230 nan 0.000 0.451 183 A N -0.673 122.210 122.820 0.105 0.000 2.388 183 A HA 0.301 4.627 4.320 0.010 0.000 0.257 183 A C 1.162 178.857 177.584 0.185 0.000 1.095 183 A CA -0.132 52.006 52.037 0.170 0.000 0.791 183 A CB 0.677 19.783 19.000 0.177 0.000 1.029 183 A HN 0.135 nan 8.150 nan 0.000 0.489 184 S N 0.631 116.467 115.700 0.227 0.000 2.470 184 S HA 0.289 4.765 4.470 0.010 0.000 0.222 184 S C 0.334 175.085 174.600 0.252 0.000 1.024 184 S CA 0.607 58.990 58.200 0.304 0.000 0.931 184 S CB -0.196 63.200 63.200 0.326 0.000 0.791 184 S HN 0.613 nan 8.310 nan 0.000 0.513 185 I N 0.318 120.992 120.570 0.173 0.000 2.710 185 I HA 0.268 4.444 4.170 0.010 0.000 0.290 185 I C -1.462 174.730 176.117 0.126 0.000 1.318 185 I CA -0.564 60.791 61.300 0.091 0.000 1.045 185 I CB 2.127 40.081 38.000 -0.076 0.000 1.307 185 I HN -0.018 nan 8.210 nan 0.000 0.424 186 C N 4.916 124.287 119.300 0.119 0.000 2.351 186 C HA 0.523 4.989 4.460 0.010 0.000 0.326 186 C C -0.010 175.014 174.990 0.058 0.000 1.272 186 C CA -0.594 58.500 59.018 0.127 0.000 1.650 186 C CB 1.384 29.234 27.740 0.184 0.000 2.257 186 C HN 0.536 nan 8.230 nan 0.000 0.505 187 K N 2.667 123.061 120.400 -0.009 0.000 2.244 187 K HA 0.782 5.108 4.320 0.010 0.000 0.260 187 K C -1.352 175.199 176.600 -0.083 0.000 0.951 187 K CA -0.151 56.120 56.287 -0.025 0.000 0.826 187 K CB 1.673 34.177 32.500 0.007 0.000 1.108 187 K HN 0.592 nan 8.250 nan 0.000 0.433 188 V N 2.306 122.171 119.914 -0.081 0.000 3.087 188 V HA 0.492 4.617 4.120 0.010 0.000 0.306 188 V C -0.932 175.069 176.094 -0.154 0.000 1.187 188 V CA -0.527 61.718 62.300 -0.093 0.000 0.999 188 V CB 2.394 34.209 31.823 -0.014 0.000 1.049 188 V HN 0.959 nan 8.190 nan 0.000 0.431 189 S N 4.354 119.957 115.700 -0.163 0.000 2.617 189 S HA 0.709 5.185 4.470 0.010 0.000 0.283 189 S C 1.267 175.728 174.600 -0.231 0.000 1.189 189 S CA 0.114 58.178 58.200 -0.227 0.000 1.036 189 S CB 1.669 64.754 63.200 -0.191 0.000 1.014 189 S HN 1.858 nan 8.310 nan 0.000 0.522 190 A N 1.501 124.094 122.820 -0.380 0.000 1.903 190 A HA -0.203 4.123 4.320 0.010 0.000 0.219 190 A C 1.922 179.406 177.584 -0.167 0.000 1.191 190 A CA 2.078 53.837 52.037 -0.463 0.000 0.638 190 A CB -1.244 17.202 19.000 -0.923 0.000 0.823 190 A HN 0.991 nan 8.150 nan 0.000 0.451 191 D N -0.545 119.761 120.400 -0.156 0.000 2.117 191 D HA -0.160 4.486 4.640 0.010 0.000 0.197 191 D C 1.894 178.159 176.300 -0.058 0.000 0.987 191 D CA 1.623 55.576 54.000 -0.079 0.000 0.829 191 D CB -0.166 40.587 40.800 -0.079 0.000 0.961 191 D HN 0.680 nan 8.370 nan 0.000 0.460 192 E N 0.163 120.322 120.200 -0.069 0.000 2.106 192 E HA -0.119 4.237 4.350 0.010 0.000 0.192 192 E C 2.498 179.058 176.600 -0.067 0.000 0.984 192 E CA 0.256 56.623 56.400 -0.055 0.000 0.806 192 E CB -0.006 29.665 29.700 -0.048 0.000 0.750 192 E HN 0.322 nan 8.360 nan 0.000 0.458 193 L N 0.655 121.846 121.223 -0.052 0.000 1.990 193 L HA -0.302 4.044 4.340 0.010 0.000 0.213 193 L C 2.636 179.428 176.870 -0.129 0.000 1.072 193 L CA 1.225 56.026 54.840 -0.065 0.000 0.755 193 L CB -0.593 41.493 42.059 0.045 0.000 0.889 193 L HN 0.360 nan 8.230 nan 0.000 0.432 194 C N -0.924 118.347 119.300 -0.047 0.000 2.440 194 C HA -0.258 4.207 4.460 0.010 0.000 0.282 194 C C 2.798 177.728 174.990 -0.099 0.000 1.223 194 C CA 1.156 60.143 59.018 -0.050 0.000 1.744 194 C CB -1.063 26.676 27.740 -0.001 0.000 2.061 194 C HN 0.576 nan 8.230 nan 0.000 0.456 195 Q N 0.004 119.757 119.800 -0.077 0.000 2.224 195 Q HA -0.268 4.077 4.340 0.010 0.000 0.213 195 Q C 2.073 177.998 176.000 -0.126 0.000 0.998 195 Q CA 1.833 57.587 55.803 -0.080 0.000 0.895 195 Q CB -0.264 28.439 28.738 -0.060 0.000 0.926 195 Q HN 0.699 nan 8.270 nan 0.000 0.417 196 L N -0.306 120.804 121.223 -0.187 0.000 1.973 196 L HA -0.085 4.261 4.340 0.010 0.000 0.208 196 L C 1.117 177.735 176.870 -0.421 0.000 1.073 196 L CA 1.079 55.748 54.840 -0.285 0.000 0.746 196 L CB -0.258 41.577 42.059 -0.372 0.000 0.891 196 L HN 0.248 nan 8.230 nan 0.000 0.433 197 S N 0.046 115.384 115.700 -0.604 0.000 2.528 197 S HA 0.493 4.969 4.470 0.010 0.000 0.303 197 S C 0.545 175.030 174.600 -0.191 0.000 1.123 197 S CA -0.204 57.727 58.200 -0.450 0.000 1.138 197 S CB 0.063 62.881 63.200 -0.636 0.000 0.984 197 S HN 0.319 nan 8.310 nan 0.000 0.474 198 G N 1.469 110.205 108.800 -0.106 0.000 2.707 198 G HA2 0.503 4.469 3.960 0.010 0.000 0.275 198 G HA3 0.503 4.469 3.960 0.010 0.000 0.275 198 G C 0.283 175.163 174.900 -0.034 0.000 0.494 198 G CA 0.728 45.797 45.100 -0.053 0.000 1.110 198 G HN 2.007 nan 8.290 nan 0.000 0.236 199 A N 1.593 124.403 122.820 -0.018 0.000 2.590 199 A HA 0.726 5.052 4.320 0.010 0.000 0.294 199 A C 0.671 178.277 177.584 0.038 0.000 1.046 199 A CA 0.440 52.484 52.037 0.012 0.000 0.684 199 A CB 0.297 19.304 19.000 0.013 0.000 1.279 199 A HN 1.810 nan 8.150 nan 0.000 0.415 200 S N 0.117 115.865 115.700 0.079 0.000 2.456 200 S HA 0.206 4.682 4.470 0.010 0.000 0.224 200 S C 0.529 175.222 174.600 0.155 0.000 1.035 200 S CA 1.111 59.386 58.200 0.125 0.000 0.940 200 S CB -0.285 63.021 63.200 0.176 0.000 0.799 200 S HN 0.795 nan 8.310 nan 0.000 0.508 201 H N 0.594 119.652 119.070 -0.020 0.000 2.529 201 H HA 0.382 4.943 4.556 0.009 0.000 0.348 201 H C 0.763 176.057 175.328 -0.057 0.000 1.079 201 H CA -0.911 55.102 56.048 -0.058 0.000 1.198 201 H CB 0.744 30.404 29.762 -0.170 0.000 1.521 201 H HN 0.333 nan 8.280 nan 0.000 0.514 202 W N 2.364 123.667 121.300 0.005 0.000 2.335 202 W HA -0.181 4.483 4.660 0.008 0.000 0.311 202 W C 0.662 177.173 176.519 -0.013 0.000 1.213 202 W CA 0.837 58.169 57.345 -0.022 0.000 1.274 202 W CB -0.876 28.554 29.460 -0.049 0.000 1.148 202 W HN 0.596 nan 8.180 nan 0.000 0.498 203 Q N 1.158 120.521 119.800 -0.728 0.000 2.156 203 Q HA -0.211 4.135 4.340 0.010 0.000 0.211 203 Q C 1.641 177.496 176.000 -0.241 0.000 0.995 203 Q CA 2.497 57.926 55.803 -0.624 0.000 0.877 203 Q CB -0.798 27.456 28.738 -0.807 0.000 0.920 203 Q HN 0.298 nan 8.270 nan 0.000 0.416 204 D N -1.128 119.180 120.400 -0.153 0.000 2.403 204 D HA -0.044 4.602 4.640 0.010 0.000 0.227 204 D C 0.220 176.530 176.300 0.017 0.000 0.995 204 D CA 1.113 55.082 54.000 -0.051 0.000 0.928 204 D CB 0.223 41.005 40.800 -0.031 0.000 0.887 204 D HN 0.315 nan 8.370 nan 0.000 0.529 205 A N 0.379 123.214 122.820 0.025 0.000 2.569 205 A HA 0.081 4.407 4.320 0.010 0.000 0.284 205 A C 1.388 179.035 177.584 0.105 0.000 0.948 205 A CA -0.528 51.565 52.037 0.093 0.000 1.007 205 A CB 0.047 19.083 19.000 0.061 0.000 1.232 205 A HN 0.120 nan 8.150 nan 0.000 0.530 206 R N -1.242 119.239 120.500 -0.031 0.000 2.339 206 R HA 0.023 4.369 4.340 0.010 0.000 0.199 206 R C -0.128 176.063 176.300 -0.182 0.000 1.018 206 R CA 1.143 57.195 56.100 -0.080 0.000 1.036 206 R CB -0.543 29.671 30.300 -0.143 0.000 0.899 206 R HN 0.401 nan 8.270 nan 0.000 0.473 207 Y N -1.405 119.007 120.300 0.188 0.000 2.636 207 Y HA 0.153 4.708 4.550 0.008 0.000 0.260 207 Y C 1.141 177.140 175.900 0.166 0.000 1.177 207 Y CA -1.626 56.566 58.100 0.154 0.000 1.209 207 Y CB -0.242 38.284 38.460 0.111 0.000 1.166 207 Y HN -0.005 nan 8.280 nan 0.000 0.531 208 Y N 0.934 121.336 120.300 0.171 0.000 2.081 208 Y HA -0.286 4.269 4.550 0.009 0.000 0.280 208 Y C 1.738 177.711 175.900 0.122 0.000 1.163 208 Y CA 1.976 60.153 58.100 0.128 0.000 1.135 208 Y CB -0.379 38.139 38.460 0.096 0.000 0.970 208 Y HN 0.130 nan 8.280 nan 0.000 0.498 209 L N -0.516 120.779 121.223 0.120 0.000 2.131 209 L HA -0.127 4.219 4.340 0.010 0.000 0.206 209 L C 2.690 179.591 176.870 0.052 0.000 1.087 209 L CA 1.068 55.929 54.840 0.034 0.000 0.767 209 L CB -0.627 41.518 42.059 0.144 0.000 0.917 209 L HN 0.075 nan 8.230 nan 0.000 0.441 210 R N 0.746 121.329 120.500 0.138 0.000 2.127 210 R HA -0.191 4.154 4.340 0.010 0.000 0.238 210 R C 1.229 177.579 176.300 0.083 0.000 1.134 210 R CA 1.692 57.880 56.100 0.148 0.000 0.975 210 R CB -0.367 30.087 30.300 0.255 0.000 0.865 210 R HN 0.404 nan 8.270 nan 0.000 0.447 211 D N 0.122 120.557 120.400 0.058 0.000 2.355 211 D HA -0.032 4.613 4.640 0.010 0.000 0.218 211 D C 1.461 177.732 176.300 -0.048 0.000 1.004 211 D CA 0.377 54.381 54.000 0.006 0.000 0.880 211 D CB 0.244 41.053 40.800 0.015 0.000 0.911 211 D HN 0.281 nan 8.370 nan 0.000 0.528 212 L N -0.754 120.421 121.223 -0.079 0.000 2.607 212 L HA 0.213 4.559 4.340 0.010 0.000 0.228 212 L C 1.402 178.245 176.870 -0.045 0.000 1.123 212 L CA 0.310 55.089 54.840 -0.103 0.000 0.890 212 L CB 0.497 42.447 42.059 -0.183 0.000 1.103 212 L HN 0.105 nan 8.230 nan 0.000 0.468 213 G N -1.122 107.674 108.800 -0.007 0.000 2.227 213 G HA2 -0.219 3.747 3.960 0.010 0.000 0.168 213 G HA3 -0.219 3.747 3.960 0.010 0.000 0.168 213 G C -0.071 174.859 174.900 0.050 0.000 1.006 213 G CA -0.236 44.873 45.100 0.015 0.000 0.684 213 G HN 0.205 nan 8.290 nan 0.000 0.489 214 C N 3.127 122.469 119.300 0.070 0.000 2.239 214 C HA 0.584 5.049 4.460 0.010 0.000 0.323 214 C C 1.438 176.509 174.990 0.136 0.000 1.205 214 C CA -0.109 58.977 59.018 0.113 0.000 1.584 214 C CB 0.044 27.859 27.740 0.125 0.000 2.201 214 C HN 0.489 nan 8.230 nan 0.000 0.475 215 D N 3.065 123.555 120.400 0.150 0.000 2.363 215 D HA -0.019 4.627 4.640 0.010 0.000 0.226 215 D C 0.158 176.579 176.300 0.202 0.000 1.020 215 D CA 0.425 54.520 54.000 0.159 0.000 0.892 215 D CB 0.104 40.985 40.800 0.135 0.000 0.900 215 D HN 0.513 nan 8.370 nan 0.000 0.531 216 T N 0.035 114.720 114.554 0.218 0.000 2.949 216 T HA 0.390 4.746 4.350 0.010 0.000 0.300 216 T C -0.818 173.977 174.700 0.158 0.000 0.988 216 T CA -0.506 61.723 62.100 0.216 0.000 0.993 216 T CB 1.923 70.963 68.868 0.287 0.000 0.984 216 T HN -0.124 nan 8.240 nan 0.000 0.442 217 T N 3.916 118.563 114.554 0.154 0.000 2.824 217 T HA 0.631 4.987 4.350 0.010 0.000 0.282 217 T C -0.329 174.435 174.700 0.107 0.000 0.993 217 T CA -0.557 61.621 62.100 0.130 0.000 0.967 217 T CB 0.936 69.895 68.868 0.151 0.000 0.960 217 T HN 0.447 nan 8.240 nan 0.000 0.441 218 I N 3.629 124.241 120.570 0.071 0.000 2.382 218 I HA 0.441 4.617 4.170 0.010 0.000 0.286 218 I C -0.587 175.528 176.117 -0.003 0.000 1.002 218 I CA -0.697 60.639 61.300 0.060 0.000 1.135 218 I CB 1.414 39.462 38.000 0.081 0.000 1.288 218 I HN 0.467 nan 8.210 nan 0.000 0.448 219 I N 5.859 126.409 120.570 -0.033 0.000 2.328 219 I HA 0.171 4.346 4.170 0.010 0.000 0.287 219 I C 0.435 176.386 176.117 -0.278 0.000 1.012 219 I CA -0.301 60.907 61.300 -0.153 0.000 1.195 219 I CB 1.455 39.366 38.000 -0.148 0.000 1.350 219 I HN 0.577 nan 8.210 nan 0.000 0.464 220 S N 7.501 122.960 115.700 -0.402 0.000 2.523 220 S HA 0.508 4.984 4.470 0.010 0.000 0.275 220 S C -0.305 174.036 174.600 -0.433 0.000 1.281 220 S CA -0.682 57.196 58.200 -0.537 0.000 1.050 220 S CB 0.806 63.552 63.200 -0.756 0.000 0.937 220 S HN 0.521 nan 8.310 nan 0.000 0.492 221 L N 3.655 124.671 121.223 -0.344 0.000 2.506 221 L HA 0.455 4.801 4.340 0.010 0.000 0.247 221 L C 1.415 178.180 176.870 -0.175 0.000 1.141 221 L CA -0.583 54.075 54.840 -0.304 0.000 0.973 221 L CB -0.370 41.536 42.059 -0.254 0.000 1.319 221 L HN 1.149 nan 8.230 nan 0.000 0.455 222 G N 2.028 110.720 108.800 -0.180 0.000 2.660 222 G HA2 -0.449 3.517 3.960 0.010 0.000 0.338 222 G HA3 -0.449 3.517 3.960 0.010 0.000 0.338 222 G C 1.026 175.892 174.900 -0.056 0.000 1.336 222 G CA 0.795 45.831 45.100 -0.107 0.000 0.990 222 G HN 0.673 nan 8.290 nan 0.000 0.537 223 A N -0.858 121.951 122.820 -0.018 0.000 2.209 223 A HA 0.228 4.553 4.320 0.010 0.000 0.212 223 A C 1.913 179.523 177.584 0.044 0.000 1.158 223 A CA 2.083 54.130 52.037 0.018 0.000 0.742 223 A CB -0.359 18.656 19.000 0.024 0.000 0.790 223 A HN 0.608 nan 8.150 nan 0.000 0.472 224 D N -1.207 119.220 120.400 0.045 0.000 2.149 224 D HA 0.307 4.952 4.640 0.010 0.000 0.201 224 D C 1.499 177.871 176.300 0.121 0.000 0.972 224 D CA 1.822 55.893 54.000 0.118 0.000 0.835 224 D CB 0.151 41.041 40.800 0.149 0.000 0.966 224 D HN 0.566 nan 8.370 nan 0.000 0.476 225 G N -0.458 108.367 108.800 0.041 0.000 2.460 225 G HA2 0.276 4.242 3.960 0.010 0.000 0.208 225 G HA3 0.276 4.242 3.960 0.010 0.000 0.208 225 G C -0.924 173.953 174.900 -0.038 0.000 1.185 225 G CA -0.127 44.986 45.100 0.022 0.000 1.262 225 G HN 0.732 nan 8.290 nan 0.000 0.522 226 A N -1.322 121.493 122.820 -0.009 0.000 2.601 226 A HA 0.868 5.194 4.320 0.010 0.000 0.291 226 A C -1.824 175.864 177.584 0.174 0.000 1.075 226 A CA 0.319 52.361 52.037 0.008 0.000 0.671 226 A CB 1.558 20.580 19.000 0.038 0.000 1.277 226 A HN 2.258 nan 8.150 nan 0.000 0.417 227 L N 0.932 122.267 121.223 0.187 0.000 2.349 227 L HA 0.803 5.149 4.340 0.010 0.000 0.278 227 L C -1.218 175.831 176.870 0.298 0.000 0.996 227 L CA -0.597 54.439 54.840 0.327 0.000 0.825 227 L CB 1.469 43.714 42.059 0.309 0.000 1.243 227 L HN 0.816 nan 8.230 nan 0.000 0.412 228 L N 6.278 127.761 121.223 0.433 0.000 2.334 228 L HA 0.615 4.960 4.340 0.010 0.000 0.277 228 L C -0.853 176.234 176.870 0.362 0.000 1.075 228 L CA 0.191 55.242 54.840 0.350 0.000 0.804 228 L CB 1.040 43.349 42.059 0.417 0.000 1.174 228 L HN 0.619 nan 8.230 nan 0.000 0.438 229 I N 4.586 125.321 120.570 0.274 0.000 2.542 229 I HA 0.281 4.456 4.170 0.010 0.000 0.278 229 I C -0.594 175.682 176.117 0.265 0.000 1.069 229 I CA -0.299 61.176 61.300 0.292 0.000 1.100 229 I CB 1.378 39.534 38.000 0.259 0.000 1.204 229 I HN 0.712 nan 8.210 nan 0.000 0.470 230 T N 0.858 115.581 114.554 0.283 0.000 2.930 230 T HA 0.622 4.977 4.350 0.010 0.000 0.290 230 T C 1.117 175.963 174.700 0.243 0.000 1.052 230 T CA -0.264 61.971 62.100 0.225 0.000 1.017 230 T CB 2.285 71.240 68.868 0.145 0.000 1.137 230 T HN 0.387 nan 8.240 nan 0.000 0.511 231 A N 0.209 123.139 122.820 0.184 0.000 1.948 231 A HA -0.128 4.198 4.320 0.010 0.000 0.220 231 A C 2.061 179.760 177.584 0.193 0.000 1.177 231 A CA 2.071 54.203 52.037 0.157 0.000 0.636 231 A CB -1.200 17.864 19.000 0.106 0.000 0.815 231 A HN 1.016 nan 8.150 nan 0.000 0.449 232 E N -1.105 119.240 120.200 0.241 0.000 2.331 232 E HA 0.139 4.494 4.350 0.010 0.000 0.199 232 E C 0.862 177.713 176.600 0.417 0.000 1.008 232 E CA 0.476 57.062 56.400 0.311 0.000 0.843 232 E CB -0.162 29.755 29.700 0.362 0.000 0.761 232 E HN 0.755 nan 8.360 nan 0.000 0.507 233 G N -0.191 108.862 108.800 0.421 0.000 2.347 233 G HA2 -0.103 3.863 3.960 0.010 0.000 0.341 233 G HA3 -0.103 3.863 3.960 0.010 0.000 0.341 233 G C -1.518 173.511 174.900 0.215 0.000 1.287 233 G CA -0.786 44.455 45.100 0.236 0.000 0.984 233 G HN 0.119 nan 8.290 nan 0.000 0.526 234 E N -0.542 119.558 120.200 -0.168 0.000 2.216 234 E HA 0.646 5.002 4.350 0.010 0.000 0.279 234 E C -1.043 175.285 176.600 -0.453 0.000 0.997 234 E CA -0.296 56.072 56.400 -0.053 0.000 0.817 234 E CB 1.262 30.984 29.700 0.036 0.000 1.096 234 E HN 0.302 nan 8.360 nan 0.000 0.393 235 F N 0.555 120.642 119.950 0.228 0.000 2.588 235 F HA 0.347 4.879 4.527 0.009 0.000 0.314 235 F C -0.250 175.687 175.800 0.228 0.000 1.069 235 F CA -0.955 57.157 58.000 0.187 0.000 0.931 235 F CB 1.544 40.685 39.000 0.237 0.000 1.260 235 F HN 0.443 nan 8.300 nan 0.000 0.465 236 H N 1.027 120.136 119.070 0.065 0.000 2.538 236 H HA 0.687 5.249 4.556 0.009 0.000 0.353 236 H C -1.931 173.282 175.328 -0.192 0.000 1.109 236 H CA -1.078 55.017 56.048 0.078 0.000 1.192 236 H CB 1.084 30.887 29.762 0.069 0.000 1.555 236 H HN 0.364 nan 8.280 nan 0.000 0.518 237 F N 6.108 125.773 119.950 -0.474 0.000 2.477 237 F HA 0.365 4.898 4.527 0.010 0.000 0.335 237 F C -2.320 173.215 175.800 -0.442 0.000 1.130 237 F CA -2.563 55.261 58.000 -0.292 0.000 0.948 237 F CB 1.959 40.919 39.000 -0.066 0.000 1.154 237 F HN 0.414 nan 8.300 nan 0.000 0.439 238 P HA 0.300 nan 4.420 nan 0.000 0.286 238 P C -0.932 176.418 177.300 0.082 0.000 1.269 238 P CA -0.176 62.928 63.100 0.007 0.000 0.787 238 P CB 1.482 33.228 31.700 0.077 0.000 0.920 239 A N 6.072 128.946 122.820 0.091 0.000 2.363 239 A HA 0.519 4.844 4.320 0.010 0.000 0.270 239 A C -2.003 175.653 177.584 0.120 0.000 1.121 239 A CA -1.479 50.628 52.037 0.117 0.000 0.800 239 A CB -1.088 17.973 19.000 0.101 0.000 1.052 239 A HN 0.413 nan 8.150 nan 0.000 0.493 240 P HA 0.011 nan 4.420 nan 0.000 0.269 240 P C -0.502 176.861 177.300 0.104 0.000 1.205 240 P CA 0.126 63.305 63.100 0.131 0.000 0.780 240 P CB 0.333 32.186 31.700 0.254 0.000 0.858 241 R N 1.506 122.031 120.500 0.042 0.000 2.325 241 R HA 0.337 4.683 4.340 0.010 0.000 0.323 241 R C -0.783 175.544 176.300 0.044 0.000 1.177 241 R CA -0.220 55.900 56.100 0.033 0.000 1.018 241 R CB -0.967 29.334 30.300 0.003 0.000 1.070 241 R HN 0.162 nan 8.270 nan 0.000 0.495 242 V N 2.544 122.508 119.914 0.082 0.000 2.962 242 V HA 0.184 4.310 4.120 0.010 0.000 0.313 242 V C -0.484 175.653 176.094 0.071 0.000 1.099 242 V CA -1.112 61.251 62.300 0.105 0.000 0.971 242 V CB 2.720 34.659 31.823 0.193 0.000 1.028 242 V HN 0.709 nan 8.190 nan 0.000 0.430 243 D N 2.519 122.958 120.400 0.065 0.000 2.339 243 D HA 0.241 4.887 4.640 0.010 0.000 0.241 243 D C -0.123 176.201 176.300 0.040 0.000 1.183 243 D CA -0.296 53.731 54.000 0.044 0.000 0.859 243 D CB 1.616 42.438 40.800 0.037 0.000 1.067 243 D HN 0.136 nan 8.370 nan 0.000 0.484 244 V N 2.994 122.925 119.914 0.029 0.000 2.529 244 V HA -0.043 4.082 4.120 0.010 0.000 0.292 244 V C 1.222 177.325 176.094 0.015 0.000 1.028 244 V CA -0.018 62.294 62.300 0.020 0.000 1.074 244 V CB 1.316 33.146 31.823 0.011 0.000 0.958 244 V HN 0.541 nan 8.190 nan 0.000 0.481 245 V N 2.821 122.744 119.914 0.014 0.000 3.250 245 V HA 0.298 4.424 4.120 0.010 0.000 0.240 245 V C -0.021 176.077 176.094 0.007 0.000 1.275 245 V CA 0.533 62.840 62.300 0.011 0.000 1.206 245 V CB 0.851 32.683 31.823 0.015 0.000 0.976 245 V HN 0.968 nan 8.190 nan 0.000 0.467 246 D N -0.877 119.526 120.400 0.006 0.000 2.688 246 D HA 0.197 4.843 4.640 0.010 0.000 0.210 246 D C 0.744 177.047 176.300 0.004 0.000 1.333 246 D CA 0.571 54.574 54.000 0.004 0.000 0.920 246 D CB 1.665 42.472 40.800 0.011 0.000 1.554 246 D HN 0.152 nan 8.370 nan 0.000 0.579 247 T N -0.245 114.308 114.554 -0.002 0.000 3.023 247 T HA 0.016 4.372 4.350 0.010 0.000 0.266 247 T C 0.948 175.657 174.700 0.016 0.000 1.093 247 T CA 0.327 62.426 62.100 -0.000 0.000 1.129 247 T CB -0.502 68.358 68.868 -0.013 0.000 0.899 247 T HN 0.398 nan 8.240 nan 0.000 0.491 248 T N 2.571 117.144 114.554 0.032 0.000 2.609 248 T HA 0.344 4.700 4.350 0.010 0.000 0.257 248 T C 1.471 176.207 174.700 0.061 0.000 1.032 248 T CA 1.013 63.163 62.100 0.083 0.000 1.244 248 T CB -0.635 68.299 68.868 0.110 0.000 1.003 248 T HN 0.825 nan 8.240 nan 0.000 0.507 249 G N 2.282 111.119 108.800 0.061 0.000 2.253 249 G HA2 -0.159 3.807 3.960 0.010 0.000 0.209 249 G HA3 -0.159 3.807 3.960 0.010 0.000 0.209 249 G C 1.194 176.102 174.900 0.012 0.000 0.997 249 G CA 0.246 45.363 45.100 0.029 0.000 0.640 249 G HN 0.951 nan 8.290 nan 0.000 0.496 250 A N 0.731 123.557 122.820 0.011 0.000 1.869 250 A HA 0.149 4.475 4.320 0.010 0.000 0.218 250 A C 2.943 180.544 177.584 0.029 0.000 1.203 250 A CA 3.092 55.134 52.037 0.008 0.000 0.638 250 A CB -1.347 17.648 19.000 -0.007 0.000 0.831 250 A HN 1.752 nan 8.150 nan 0.000 0.450 251 G N -0.563 108.239 108.800 0.004 0.000 2.446 251 G HA2 -0.285 3.680 3.960 0.010 0.000 0.217 251 G HA3 -0.285 3.680 3.960 0.010 0.000 0.217 251 G C 1.168 176.107 174.900 0.066 0.000 1.168 251 G CA 1.309 46.411 45.100 0.002 0.000 0.771 251 G HN 0.519 nan 8.290 nan 0.000 0.551 252 D N 0.927 121.346 120.400 0.031 0.000 2.144 252 D HA -0.005 4.640 4.640 0.010 0.000 0.200 252 D C 2.786 179.063 176.300 -0.039 0.000 0.978 252 D CA 1.112 55.108 54.000 -0.006 0.000 0.833 252 D CB -0.339 40.450 40.800 -0.018 0.000 0.961 252 D HN 0.334 nan 8.370 nan 0.000 0.470 253 A N 0.369 123.176 122.820 -0.022 0.000 1.969 253 A HA -0.124 4.202 4.320 0.010 0.000 0.218 253 A C 2.017 179.566 177.584 -0.058 0.000 1.169 253 A CA 0.610 52.607 52.037 -0.068 0.000 0.635 253 A CB -0.832 18.125 19.000 -0.071 0.000 0.810 253 A HN 0.210 nan 8.150 nan 0.000 0.445 254 F N 0.649 120.522 119.950 -0.128 0.000 2.075 254 F HA -0.167 4.365 4.527 0.009 0.000 0.297 254 F C 2.215 177.927 175.800 -0.147 0.000 1.113 254 F CA 2.165 60.088 58.000 -0.129 0.000 1.218 254 F CB -0.227 38.708 39.000 -0.110 0.000 0.984 254 F HN 0.027 nan 8.300 nan 0.000 0.472 255 V N 0.348 120.290 119.914 0.046 0.000 2.515 255 V HA -0.194 3.932 4.120 0.010 0.000 0.250 255 V C 2.695 178.649 176.094 -0.233 0.000 1.058 255 V CA 1.737 63.986 62.300 -0.084 0.000 1.064 255 V CB -1.540 30.285 31.823 0.003 0.000 0.675 255 V HN 0.572 nan 8.190 nan 0.000 0.461 256 G N 0.340 109.004 108.800 -0.227 0.000 2.421 256 G HA2 -0.171 3.795 3.960 0.010 0.000 0.216 256 G HA3 -0.171 3.795 3.960 0.010 0.000 0.216 256 G C 1.647 176.414 174.900 -0.221 0.000 1.171 256 G CA 0.935 45.893 45.100 -0.236 0.000 0.775 256 G HN 0.566 nan 8.290 nan 0.000 0.543 257 G N 0.577 109.224 108.800 -0.256 0.000 2.422 257 G HA2 -0.133 3.833 3.960 0.010 0.000 0.218 257 G HA3 -0.133 3.833 3.960 0.010 0.000 0.218 257 G C 1.742 176.485 174.900 -0.260 0.000 1.146 257 G CA 0.982 45.941 45.100 -0.235 0.000 0.769 257 G HN 0.358 nan 8.290 nan 0.000 0.547 258 L N 0.393 121.368 121.223 -0.414 0.000 2.017 258 L HA 0.094 4.440 4.340 0.010 0.000 0.208 258 L C 2.814 179.404 176.870 -0.468 0.000 1.073 258 L CA 1.319 55.880 54.840 -0.464 0.000 0.745 258 L CB -0.445 41.312 42.059 -0.502 0.000 0.894 258 L HN 0.193 nan 8.230 nan 0.000 0.432 259 L N -2.016 118.947 121.223 -0.432 0.000 2.141 259 L HA -0.230 4.116 4.340 0.010 0.000 0.209 259 L C 2.441 179.066 176.870 -0.408 0.000 1.094 259 L CA 1.121 55.644 54.840 -0.527 0.000 0.763 259 L CB -0.657 41.187 42.059 -0.360 0.000 0.908 259 L HN 0.298 nan 8.230 nan 0.000 0.437 260 F N 0.990 120.725 119.950 -0.358 0.000 2.134 260 F HA -0.227 4.306 4.527 0.009 0.000 0.299 260 F C 2.382 178.033 175.800 -0.248 0.000 1.097 260 F CA 2.085 59.925 58.000 -0.267 0.000 1.264 260 F CB -0.507 38.356 39.000 -0.228 0.000 1.001 260 F HN -0.070 nan 8.300 nan 0.000 0.479 261 T N 1.268 115.551 114.554 -0.453 0.000 2.770 261 T HA -0.103 4.252 4.350 0.010 0.000 0.263 261 T C 1.911 176.358 174.700 -0.423 0.000 1.039 261 T CA 1.275 63.090 62.100 -0.475 0.000 1.142 261 T CB -0.449 68.255 68.868 -0.274 0.000 0.868 261 T HN 0.083 nan 8.240 nan 0.000 0.435 262 L N 2.189 123.124 121.223 -0.480 0.000 2.127 262 L HA -0.030 4.316 4.340 0.010 0.000 0.211 262 L C 2.662 179.397 176.870 -0.225 0.000 1.089 262 L CA 1.597 56.172 54.840 -0.442 0.000 0.757 262 L CB -1.430 40.040 42.059 -0.981 0.000 0.899 262 L HN 0.400 nan 8.230 nan 0.000 0.434 263 S N -1.222 114.269 115.700 -0.348 0.000 2.607 263 S HA -0.051 4.425 4.470 0.010 0.000 0.224 263 S C 1.634 176.191 174.600 -0.071 0.000 0.969 263 S CA 0.012 58.173 58.200 -0.065 0.000 0.927 263 S CB -0.209 62.928 63.200 -0.105 0.000 0.772 263 S HN 0.335 nan 8.310 nan 0.000 0.533 264 R N 1.441 121.824 120.500 -0.196 0.000 2.313 264 R HA 0.485 4.831 4.340 0.010 0.000 0.199 264 R C 0.531 176.786 176.300 -0.075 0.000 0.958 264 R CA 0.555 56.545 56.100 -0.183 0.000 1.047 264 R CB -0.747 29.378 30.300 -0.292 0.000 0.955 264 R HN 0.553 nan 8.270 nan 0.000 0.481 265 A N 0.017 122.836 122.820 -0.002 0.000 2.587 265 A HA 0.439 4.765 4.320 0.010 0.000 0.293 265 A C -0.190 177.430 177.584 0.060 0.000 1.087 265 A CA -0.739 51.304 52.037 0.010 0.000 0.692 265 A CB 1.060 20.067 19.000 0.012 0.000 1.291 265 A HN 0.117 nan 8.150 nan 0.000 0.407 266 N N -0.958 117.672 118.700 -0.118 0.000 2.376 266 N HA 0.075 4.820 4.740 0.010 0.000 0.177 266 N C -0.086 175.396 175.510 -0.046 0.000 1.024 266 N CA 0.913 53.715 53.050 -0.413 0.000 0.893 266 N CB 0.094 37.876 38.487 -1.176 0.000 0.980 266 N HN 0.590 nan 8.380 nan 0.000 0.439 267 C N 0.154 119.470 119.300 0.025 0.000 2.779 267 C HA 0.564 5.030 4.460 0.010 0.000 0.314 267 C C -0.983 174.077 174.990 0.117 0.000 1.231 267 C CA -1.170 57.893 59.018 0.074 0.000 1.652 267 C CB 0.908 28.636 27.740 -0.020 0.000 2.198 267 C HN 0.392 nan 8.230 nan 0.000 0.483 268 W N 1.622 122.882 121.300 -0.066 0.000 2.936 268 W HA 0.734 5.398 4.660 0.008 0.000 0.338 268 W C -1.321 175.177 176.519 -0.035 0.000 1.121 268 W CA -0.728 56.585 57.345 -0.053 0.000 1.209 268 W CB 1.172 30.602 29.460 -0.049 0.000 1.420 268 W HN 0.823 nan 8.180 nan 0.000 0.516 269 D N -1.519 119.010 120.400 0.214 0.000 2.779 269 D HA 0.066 4.711 4.640 0.010 0.000 0.331 269 D C 0.840 177.246 176.300 0.177 0.000 1.331 269 D CA -0.539 53.529 54.000 0.113 0.000 0.866 269 D CB 0.621 41.433 40.800 0.020 0.000 1.409 269 D HN 0.351 nan 8.370 nan 0.000 0.486 270 H N 0.133 119.229 119.070 0.045 0.000 2.325 270 H HA -0.181 4.381 4.556 0.011 0.000 0.293 270 H C 1.853 177.179 175.328 -0.005 0.000 1.106 270 H CA 3.012 59.056 56.048 -0.007 0.000 1.247 270 H CB -0.436 29.280 29.762 -0.076 0.000 1.359 270 H HN 0.544 nan 8.280 nan 0.000 0.488 271 A N 1.415 124.329 122.820 0.156 0.000 1.849 271 A HA -0.161 4.165 4.320 0.010 0.000 0.217 271 A C 2.704 180.333 177.584 0.075 0.000 1.202 271 A CA 1.695 53.782 52.037 0.083 0.000 0.629 271 A CB -1.039 17.986 19.000 0.041 0.000 0.834 271 A HN 0.415 nan 8.150 nan 0.000 0.447 272 L N -0.965 120.298 121.223 0.067 0.000 2.017 272 L HA -0.125 4.221 4.340 0.010 0.000 0.208 272 L C 2.490 179.361 176.870 0.001 0.000 1.073 272 L CA 2.161 57.020 54.840 0.032 0.000 0.745 272 L CB -1.002 41.095 42.059 0.064 0.000 0.894 272 L HN 0.438 nan 8.230 nan 0.000 0.432 273 L N 0.326 121.579 121.223 0.050 0.000 2.083 273 L HA -0.111 4.235 4.340 0.010 0.000 0.209 273 L C 2.577 179.379 176.870 -0.114 0.000 1.083 273 L CA 1.991 56.812 54.840 -0.032 0.000 0.752 273 L CB -0.771 41.314 42.059 0.043 0.000 0.899 273 L HN 0.258 nan 8.230 nan 0.000 0.433 274 A N -1.313 121.521 122.820 0.024 0.000 1.968 274 A HA -0.194 4.132 4.320 0.010 0.000 0.217 274 A C 2.298 179.868 177.584 -0.022 0.000 1.169 274 A CA 1.430 53.514 52.037 0.079 0.000 0.638 274 A CB -0.504 18.720 19.000 0.372 0.000 0.812 274 A HN 0.571 nan 8.150 nan 0.000 0.446 275 E N -0.129 120.058 120.200 -0.022 0.000 2.112 275 E HA 0.003 4.359 4.350 0.010 0.000 0.190 275 E C 2.068 178.588 176.600 -0.133 0.000 0.979 275 E CA 0.785 57.161 56.400 -0.040 0.000 0.814 275 E CB -0.207 29.477 29.700 -0.025 0.000 0.762 275 E HN 0.517 nan 8.360 nan 0.000 0.460 276 A N 1.126 123.827 122.820 -0.198 0.000 1.877 276 A HA -0.158 4.168 4.320 0.010 0.000 0.216 276 A C 2.138 179.491 177.584 -0.384 0.000 1.186 276 A CA 1.271 53.138 52.037 -0.285 0.000 0.620 276 A CB -0.618 18.186 19.000 -0.327 0.000 0.822 276 A HN 0.336 nan 8.150 nan 0.000 0.443 277 I N 0.006 120.294 120.570 -0.470 0.000 2.394 277 I HA -0.202 3.974 4.170 0.010 0.000 0.251 277 I C 2.517 178.376 176.117 -0.429 0.000 1.136 277 I CA 1.224 62.170 61.300 -0.590 0.000 1.425 277 I CB -0.241 37.177 38.000 -0.971 0.000 1.079 277 I HN 0.236 nan 8.210 nan 0.000 0.425 278 S N 0.808 116.340 115.700 -0.280 0.000 2.355 278 S HA -0.187 4.289 4.470 0.010 0.000 0.222 278 S C 1.798 176.352 174.600 -0.076 0.000 1.031 278 S CA 1.630 59.803 58.200 -0.045 0.000 0.993 278 S CB -0.436 62.797 63.200 0.055 0.000 0.859 278 S HN 0.434 nan 8.310 nan 0.000 0.453 279 N N 1.592 120.211 118.700 -0.136 0.000 2.188 279 N HA 0.020 4.766 4.740 0.010 0.000 0.184 279 N C 1.609 176.974 175.510 -0.241 0.000 1.018 279 N CA 1.182 54.153 53.050 -0.131 0.000 0.858 279 N CB -0.391 38.035 38.487 -0.102 0.000 0.989 279 N HN 0.356 nan 8.380 nan 0.000 0.426 280 A N 0.343 122.900 122.820 -0.438 0.000 1.933 280 A HA -0.116 4.209 4.320 0.010 0.000 0.218 280 A C 2.053 179.364 177.584 -0.456 0.000 1.175 280 A CA 1.327 52.876 52.037 -0.813 0.000 0.628 280 A CB -0.539 17.419 19.000 -1.737 0.000 0.814 280 A HN 0.326 nan 8.150 nan 0.000 0.444 281 N N 0.324 118.941 118.700 -0.139 0.000 2.171 281 N HA -0.075 4.671 4.740 0.010 0.000 0.184 281 N C 1.996 177.550 175.510 0.075 0.000 1.021 281 N CA 1.419 54.551 53.050 0.137 0.000 0.854 281 N CB -0.562 38.027 38.487 0.169 0.000 0.994 281 N HN 0.439 nan 8.380 nan 0.000 0.426 282 A N 0.991 123.829 122.820 0.030 0.000 1.873 282 A HA -0.204 4.121 4.320 0.010 0.000 0.218 282 A C 2.743 180.205 177.584 -0.204 0.000 1.193 282 A CA 1.646 53.703 52.037 0.033 0.000 0.629 282 A CB -1.200 17.829 19.000 0.049 0.000 0.826 282 A HN 0.442 nan 8.150 nan 0.000 0.447 283 C N -1.133 118.047 119.300 -0.201 0.000 2.429 283 C HA 0.002 4.467 4.460 0.010 0.000 0.277 283 C C 3.027 177.922 174.990 -0.158 0.000 1.262 283 C CA 0.642 59.519 59.018 -0.236 0.000 1.733 283 C CB -1.724 25.884 27.740 -0.221 0.000 2.010 283 C HN 0.737 nan 8.230 nan 0.000 0.483 284 G N 0.325 109.106 108.800 -0.032 0.000 2.440 284 G HA2 -0.093 3.873 3.960 0.010 0.000 0.218 284 G HA3 -0.093 3.873 3.960 0.010 0.000 0.218 284 G C 1.827 176.727 174.900 -0.001 0.000 1.154 284 G CA 1.239 46.373 45.100 0.057 0.000 0.767 284 G HN 0.634 nan 8.290 nan 0.000 0.552 285 A N 0.956 123.770 122.820 -0.010 0.000 1.835 285 A HA 0.008 4.334 4.320 0.010 0.000 0.215 285 A C 2.486 180.023 177.584 -0.078 0.000 1.199 285 A CA 1.995 54.050 52.037 0.030 0.000 0.615 285 A CB -0.528 18.604 19.000 0.221 0.000 0.838 285 A HN 0.340 nan 8.150 nan 0.000 0.444 286 M N -0.311 119.064 119.600 -0.375 0.000 2.089 286 M HA -0.275 4.211 4.480 0.010 0.000 0.257 286 M C 2.455 178.653 176.300 -0.170 0.000 1.071 286 M CA 1.870 56.931 55.300 -0.400 0.000 1.096 286 M CB -0.699 31.499 32.600 -0.670 0.000 1.330 286 M HN 0.500 nan 8.290 nan 0.000 0.403 287 A N 0.281 123.011 122.820 -0.150 0.000 2.076 287 A HA -0.076 4.250 4.320 0.010 0.000 0.220 287 A C 1.989 179.548 177.584 -0.040 0.000 1.160 287 A CA 1.680 53.666 52.037 -0.086 0.000 0.653 287 A CB -1.078 17.876 19.000 -0.078 0.000 0.801 287 A HN 0.521 nan 8.150 nan 0.000 0.455 288 V N -2.112 117.787 119.914 -0.026 0.000 3.630 288 V HA 0.072 4.198 4.120 0.010 0.000 0.273 288 V C 1.322 177.422 176.094 0.010 0.000 1.248 288 V CA 1.496 63.795 62.300 -0.001 0.000 1.170 288 V CB -1.420 30.409 31.823 0.009 0.000 0.899 288 V HN 0.620 nan 8.190 nan 0.000 0.457 289 T N -1.822 112.737 114.554 0.008 0.000 3.251 289 T HA 0.765 5.121 4.350 0.010 0.000 0.259 289 T C 0.188 174.898 174.700 0.018 0.000 0.998 289 T CA 0.388 62.504 62.100 0.025 0.000 0.905 289 T CB -0.183 68.713 68.868 0.047 0.000 1.067 289 T HN 1.371 nan 8.240 nan 0.000 0.569 290 A N 0.801 123.628 122.820 0.011 0.000 2.594 290 A HA 0.571 4.897 4.320 0.010 0.000 0.296 290 A C -0.929 176.662 177.584 0.012 0.000 1.056 290 A CA -1.170 50.874 52.037 0.012 0.000 0.693 290 A CB 0.995 20.001 19.000 0.010 0.000 1.278 290 A HN 0.312 nan 8.150 nan 0.000 0.408 291 K N 0.670 121.080 120.400 0.016 0.000 2.401 291 K HA 0.466 4.792 4.320 0.010 0.000 0.278 291 K C 0.511 177.123 176.600 0.021 0.000 1.018 291 K CA 1.437 57.736 56.287 0.020 0.000 0.981 291 K CB 0.632 33.145 32.500 0.023 0.000 0.933 291 K HN 2.045 nan 8.250 nan 0.000 0.477 292 G N 1.069 109.884 108.800 0.026 0.000 2.784 292 G HA2 -0.023 3.943 3.960 0.010 0.000 0.686 292 G HA3 -0.023 3.943 3.960 0.010 0.000 0.686 292 G C 0.426 175.336 174.900 0.016 0.000 1.156 292 G CA -0.454 44.661 45.100 0.024 0.000 0.757 292 G HN 0.582 nan 8.290 nan 0.000 0.642 293 A N 1.773 124.603 122.820 0.017 0.000 1.902 293 A HA 0.160 4.486 4.320 0.010 0.000 0.217 293 A C 2.226 179.797 177.584 -0.022 0.000 1.181 293 A CA 2.678 54.719 52.037 0.008 0.000 0.623 293 A CB -0.380 18.626 19.000 0.010 0.000 0.818 293 A HN 1.778 nan 8.150 nan 0.000 0.443 294 M N -2.870 116.709 119.600 -0.034 0.000 2.496 294 M HA 0.283 4.769 4.480 0.010 0.000 0.330 294 M C 0.862 177.133 176.300 -0.050 0.000 1.133 294 M CA 0.405 55.669 55.300 -0.059 0.000 0.964 294 M CB 0.073 32.624 32.600 -0.081 0.000 1.401 294 M HN -0.013 nan 8.290 nan 0.000 0.520 295 T N 1.999 116.539 114.554 -0.024 0.000 2.643 295 T HA -0.029 4.327 4.350 0.010 0.000 0.264 295 T C 1.699 176.396 174.700 -0.005 0.000 1.045 295 T CA 2.160 64.257 62.100 -0.005 0.000 1.155 295 T CB -0.086 68.785 68.868 0.007 0.000 0.863 295 T HN 0.637 nan 8.240 nan 0.000 0.420 296 A N 0.752 123.558 122.820 -0.022 0.000 2.370 296 A HA 0.388 4.714 4.320 0.010 0.000 0.238 296 A C 0.241 177.777 177.584 -0.080 0.000 1.289 296 A CA -0.283 51.735 52.037 -0.032 0.000 0.885 296 A CB -0.493 18.486 19.000 -0.035 0.000 0.961 296 A HN 0.281 nan 8.150 nan 0.000 0.499 297 L N 2.658 123.818 121.223 -0.105 0.000 2.530 297 L HA 0.196 4.542 4.340 0.010 0.000 0.273 297 L C -1.742 174.997 176.870 -0.218 0.000 1.141 297 L CA -1.708 53.023 54.840 -0.181 0.000 0.905 297 L CB 0.088 42.025 42.059 -0.204 0.000 1.202 297 L HN 0.223 nan 8.230 nan 0.000 0.473 298 P HA 0.050 nan 4.420 nan 0.000 0.269 298 P C -0.599 176.545 177.300 -0.259 0.000 1.215 298 P CA -0.065 62.949 63.100 -0.144 0.000 0.780 298 P CB 0.589 32.188 31.700 -0.168 0.000 0.898 299 F N 1.620 121.493 119.950 -0.128 0.000 2.411 299 F HA 0.344 4.877 4.527 0.011 0.000 0.324 299 F C -0.987 174.733 175.800 -0.133 0.000 1.086 299 F CA -2.059 55.864 58.000 -0.128 0.000 1.028 299 F CB -0.347 38.602 39.000 -0.086 0.000 1.284 299 F HN 0.226 nan 8.300 nan 0.000 0.501 300 P HA -0.149 nan 4.420 nan 0.000 0.213 300 P C 1.308 178.627 177.300 0.032 0.000 1.170 300 P CA 2.742 65.833 63.100 -0.015 0.000 0.902 300 P CB -0.440 31.257 31.700 -0.005 0.000 0.789 301 D N -0.137 120.298 120.400 0.058 0.000 2.137 301 D HA -0.310 4.336 4.640 0.010 0.000 0.189 301 D C 1.914 178.246 176.300 0.053 0.000 0.998 301 D CA 2.175 56.201 54.000 0.043 0.000 0.839 301 D CB -1.602 39.212 40.800 0.024 0.000 0.962 301 D HN 0.364 nan 8.370 nan 0.000 0.446 302 Q N -0.801 119.042 119.800 0.072 0.000 2.112 302 Q HA -0.090 4.255 4.340 0.010 0.000 0.206 302 Q C 2.406 178.455 176.000 0.082 0.000 0.987 302 Q CA 1.385 57.236 55.803 0.081 0.000 0.858 302 Q CB -0.260 28.540 28.738 0.103 0.000 0.905 302 Q HN 0.563 nan 8.270 nan 0.000 0.420 303 L N 1.400 122.644 121.223 0.035 0.000 2.127 303 L HA -0.178 4.167 4.340 0.010 0.000 0.211 303 L C 1.510 178.438 176.870 0.096 0.000 1.089 303 L CA 1.709 56.559 54.840 0.016 0.000 0.757 303 L CB -0.432 41.590 42.059 -0.061 0.000 0.899 303 L HN 0.173 nan 8.230 nan 0.000 0.434 304 N N -0.927 117.820 118.700 0.080 0.000 2.251 304 N HA -0.102 4.644 4.740 0.010 0.000 0.181 304 N C 1.785 177.350 175.510 0.092 0.000 1.019 304 N CA 1.756 54.855 53.050 0.082 0.000 0.862 304 N CB -0.540 37.978 38.487 0.053 0.000 0.992 304 N HN 0.574 nan 8.380 nan 0.000 0.429 305 T N -1.327 113.282 114.554 0.091 0.000 2.929 305 T HA -0.104 4.252 4.350 0.010 0.000 0.271 305 T C 1.735 176.494 174.700 0.099 0.000 1.085 305 T CA 0.582 62.727 62.100 0.074 0.000 1.125 305 T CB -0.445 68.462 68.868 0.065 0.000 0.874 305 T HN 0.149 nan 8.240 nan 0.000 0.494 306 F N 1.365 121.317 119.950 0.004 0.000 2.262 306 F HA 0.363 4.896 4.527 0.010 0.000 0.292 306 F C 1.914 177.717 175.800 0.005 0.000 1.081 306 F CA 0.034 58.036 58.000 0.004 0.000 1.355 306 F CB -0.316 38.684 39.000 0.001 0.000 1.069 306 F HN 0.022 nan 8.300 nan 0.000 0.506 307 L N -0.110 121.288 121.223 0.293 0.000 2.051 307 L HA -0.239 4.107 4.340 0.010 0.000 0.214 307 L C 1.340 178.211 176.870 0.002 0.000 1.076 307 L CA 1.041 55.986 54.840 0.175 0.000 0.758 307 L CB -0.905 41.235 42.059 0.135 0.000 0.890 307 L HN 0.095 nan 8.230 nan 0.000 0.433 308 S N 0.000 115.689 115.700 -0.018 0.000 2.498 308 S HA 0.000 4.476 4.470 0.010 0.000 0.327 308 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 308 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517