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 2jds_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.639 174.600 0.064 0.000 1.055 14 S CA 0.000 58.218 58.200 0.031 0.000 1.107 14 S CB 0.000 63.220 63.200 0.034 0.000 0.593 15 V N 6.233 126.173 119.914 0.044 0.000 2.282 15 V HA -0.188 4.292 4.120 0.601 0.000 0.249 15 V C 2.653 178.833 176.094 0.144 0.000 1.057 15 V CA 2.263 64.619 62.300 0.094 0.000 1.032 15 V CB -0.523 31.319 31.823 0.032 0.000 0.645 15 V HN 0.872 nan 8.190 nan 0.000 0.447 16 K N -0.489 119.955 120.400 0.072 0.000 2.074 16 K HA -0.246 4.434 4.320 0.601 0.000 0.209 16 K C 2.139 178.769 176.600 0.050 0.000 1.048 16 K CA 2.078 58.394 56.287 0.047 0.000 0.926 16 K CB -0.175 32.338 32.500 0.021 0.000 0.713 16 K HN 0.606 nan 8.250 nan 0.000 0.444 17 E N -0.426 119.816 120.200 0.070 0.000 2.170 17 E HA -0.120 4.590 4.350 0.601 0.000 0.191 17 E C 1.742 178.394 176.600 0.086 0.000 0.981 17 E CA 0.403 56.840 56.400 0.060 0.000 0.830 17 E CB -0.107 29.627 29.700 0.057 0.000 0.775 17 E HN 0.203 nan 8.360 nan 0.000 0.470 18 F N 1.766 121.716 119.950 0.000 0.000 2.095 18 F HA -0.215 4.666 4.527 0.591 0.000 0.298 18 F C 1.785 177.612 175.800 0.046 0.000 1.104 18 F CA 1.466 59.472 58.000 0.009 0.000 1.232 18 F CB -0.198 38.781 39.000 -0.034 0.000 0.987 18 F HN -0.086 nan 8.300 nan 0.000 0.475 19 L N -0.156 120.989 121.223 -0.130 0.000 2.093 19 L HA -0.135 4.566 4.340 0.601 0.000 0.208 19 L C 2.823 179.576 176.870 -0.196 0.000 1.085 19 L CA 0.981 55.687 54.840 -0.224 0.000 0.755 19 L CB -1.228 40.810 42.059 -0.034 0.000 0.904 19 L HN 0.275 nan 8.230 nan 0.000 0.435 20 A N 0.027 122.784 122.820 -0.105 0.000 1.883 20 A HA -0.199 4.482 4.320 0.601 0.000 0.217 20 A C 2.316 179.854 177.584 -0.076 0.000 1.186 20 A CA 1.561 53.555 52.037 -0.072 0.000 0.624 20 A CB -0.283 18.699 19.000 -0.030 0.000 0.822 20 A HN 0.182 nan 8.150 nan 0.000 0.444 21 K N -0.162 120.184 120.400 -0.090 0.000 2.103 21 K HA 0.070 4.751 4.320 0.601 0.000 0.204 21 K C 2.224 178.774 176.600 -0.083 0.000 1.052 21 K CA 1.192 57.441 56.287 -0.063 0.000 0.945 21 K CB -0.908 31.572 32.500 -0.033 0.000 0.722 21 K HN 0.449 nan 8.250 nan 0.000 0.443 22 A N 1.636 124.334 122.820 -0.203 0.000 1.940 22 A HA -0.227 4.453 4.320 0.601 0.000 0.219 22 A C 2.239 179.803 177.584 -0.032 0.000 1.176 22 A CA 2.033 53.993 52.037 -0.128 0.000 0.631 22 A CB -0.368 18.484 19.000 -0.247 0.000 0.814 22 A HN 0.304 nan 8.150 nan 0.000 0.446 23 K N -0.260 120.088 120.400 -0.088 0.000 2.057 23 K HA -0.150 4.531 4.320 0.601 0.000 0.206 23 K C 1.932 178.576 176.600 0.074 0.000 1.050 23 K CA 1.588 57.855 56.287 -0.032 0.000 0.935 23 K CB -0.157 32.295 32.500 -0.080 0.000 0.715 23 K HN 0.635 nan 8.250 nan 0.000 0.439 24 E N 0.376 120.599 120.200 0.038 0.000 2.077 24 E HA -0.192 4.518 4.350 0.601 0.000 0.193 24 E C 1.605 178.251 176.600 0.077 0.000 0.989 24 E CA 1.360 57.791 56.400 0.052 0.000 0.800 24 E CB -0.029 29.688 29.700 0.028 0.000 0.746 24 E HN 0.358 nan 8.360 nan 0.000 0.452 25 D N 0.334 120.786 120.400 0.088 0.000 2.097 25 D HA -0.165 4.836 4.640 0.601 0.000 0.195 25 D C 1.703 178.094 176.300 0.153 0.000 0.989 25 D CA 0.835 54.900 54.000 0.108 0.000 0.827 25 D CB -0.400 40.471 40.800 0.117 0.000 0.966 25 D HN 0.113 nan 8.370 nan 0.000 0.456 26 F N 1.253 121.229 119.950 0.042 0.000 2.075 26 F HA -0.182 4.705 4.527 0.600 0.000 0.297 26 F C 2.020 177.881 175.800 0.102 0.000 1.113 26 F CA 0.863 58.900 58.000 0.061 0.000 1.218 26 F CB -0.254 38.737 39.000 -0.015 0.000 0.984 26 F HN -0.163 nan 8.300 nan 0.000 0.472 27 L N 1.134 122.425 121.223 0.114 0.000 2.051 27 L HA -0.269 4.432 4.340 0.601 0.000 0.214 27 L C 2.313 179.195 176.870 0.021 0.000 1.076 27 L CA 1.810 56.681 54.840 0.051 0.000 0.758 27 L CB -1.295 40.838 42.059 0.123 0.000 0.890 27 L HN 0.192 nan 8.230 nan 0.000 0.433 28 K N -0.773 119.636 120.400 0.015 0.000 2.057 28 K HA -0.164 4.517 4.320 0.601 0.000 0.207 28 K C 2.046 178.627 176.600 -0.032 0.000 1.049 28 K CA 1.314 57.604 56.287 0.005 0.000 0.931 28 K CB -0.117 32.391 32.500 0.015 0.000 0.714 28 K HN 0.305 nan 8.250 nan 0.000 0.440 29 K N -0.018 120.344 120.400 -0.063 0.000 2.167 29 K HA -0.122 4.559 4.320 0.601 0.000 0.203 29 K C 1.888 178.407 176.600 -0.135 0.000 1.052 29 K CA 0.840 57.075 56.287 -0.087 0.000 0.956 29 K CB -0.117 32.345 32.500 -0.063 0.000 0.735 29 K HN 0.368 nan 8.250 nan 0.000 0.451 30 W N 2.561 123.583 121.300 -0.465 0.000 2.338 30 W HA -0.205 4.814 4.660 0.600 0.000 0.304 30 W C 1.039 177.419 176.519 -0.232 0.000 1.212 30 W CA 1.407 58.464 57.345 -0.479 0.000 1.264 30 W CB 0.201 29.197 29.460 -0.774 0.000 1.142 30 W HN 0.036 nan 8.180 nan 0.000 0.512 31 E N -0.321 119.803 120.200 -0.127 0.000 2.371 31 E HA -0.053 4.658 4.350 0.601 0.000 0.194 31 E C 0.268 176.768 176.600 -0.167 0.000 1.012 31 E CA 0.684 56.983 56.400 -0.168 0.000 0.860 31 E CB -0.353 29.338 29.700 -0.015 0.000 0.811 31 E HN 0.170 nan 8.360 nan 0.000 0.502 32 N N 1.000 119.617 118.700 -0.138 0.000 2.752 32 N HA 0.200 5.300 4.740 0.601 0.000 0.260 32 N C -2.797 172.644 175.510 -0.114 0.000 1.562 32 N CA -1.431 51.552 53.050 -0.111 0.000 0.788 32 N CB 1.396 39.845 38.487 -0.064 0.000 1.192 32 N HN -0.152 nan 8.380 nan 0.000 0.503 33 P HA 0.078 nan 4.420 nan 0.000 0.268 33 P C -0.396 176.847 177.300 -0.095 0.000 1.204 33 P CA -0.090 62.924 63.100 -0.143 0.000 0.768 33 P CB 0.661 32.244 31.700 -0.195 0.000 0.842 34 A N 3.286 126.061 122.820 -0.075 0.000 2.466 34 A HA 0.292 4.973 4.320 0.601 0.000 0.238 34 A C 0.072 177.627 177.584 -0.048 0.000 1.074 34 A CA 0.396 52.408 52.037 -0.041 0.000 0.774 34 A CB -0.148 18.836 19.000 -0.026 0.000 1.015 34 A HN 0.608 nan 8.150 nan 0.000 0.498 35 Q N 0.580 120.380 119.800 -0.000 0.000 2.320 35 Q HA 0.392 5.093 4.340 0.601 0.000 0.272 35 Q C -0.654 175.403 176.000 0.095 0.000 1.023 35 Q CA -0.464 55.353 55.803 0.023 0.000 0.855 35 Q CB 1.176 29.924 28.738 0.017 0.000 1.367 35 Q HN 0.973 nan 8.270 nan 0.000 0.406 36 N N 1.264 120.063 118.700 0.165 0.000 2.708 36 N HA -0.163 4.938 4.740 0.601 0.000 0.255 36 N C -0.372 175.248 175.510 0.183 0.000 1.046 36 N CA 1.418 54.595 53.050 0.212 0.000 0.715 36 N CB -0.805 37.778 38.487 0.160 0.000 0.895 36 N HN 0.727 nan 8.380 nan 0.000 0.545 37 T N -2.625 112.076 114.554 0.245 0.000 3.054 37 T HA 0.702 5.413 4.350 0.601 0.000 0.255 37 T C 0.613 175.430 174.700 0.195 0.000 1.035 37 T CA 0.415 62.661 62.100 0.244 0.000 0.941 37 T CB 0.543 69.602 68.868 0.318 0.000 1.026 37 T HN 0.690 nan 8.240 nan 0.000 0.533 38 A N 0.281 123.166 122.820 0.109 0.000 2.506 38 A HA 0.752 5.432 4.320 0.601 0.000 0.305 38 A C -1.760 175.475 177.584 -0.582 0.000 1.166 38 A CA -1.013 50.898 52.037 -0.209 0.000 0.638 38 A CB 0.912 19.743 19.000 -0.282 0.000 1.336 38 A HN 0.533 nan 8.150 nan 0.000 0.493 39 H N -1.297 117.238 119.070 -0.892 0.000 2.930 39 H HA 0.521 5.438 4.556 0.601 0.000 0.371 39 H C 0.482 175.304 175.328 -0.844 0.000 1.169 39 H CA -0.567 54.883 56.048 -0.997 0.000 1.157 39 H CB 1.421 30.915 29.762 -0.448 0.000 1.789 39 H HN 0.653 nan 8.280 nan 0.000 0.547 40 L N 1.757 122.489 121.223 -0.818 0.000 2.043 40 L HA -0.128 4.573 4.340 0.601 0.000 0.212 40 L C 0.950 177.893 176.870 0.122 0.000 1.075 40 L CA 2.033 56.761 54.840 -0.188 0.000 0.752 40 L CB -0.382 41.517 42.059 -0.266 0.000 0.891 40 L HN 0.754 nan 8.230 nan 0.000 0.432 41 D N -0.796 119.730 120.400 0.211 0.000 2.378 41 D HA -0.121 4.880 4.640 0.601 0.000 0.227 41 D C 1.764 178.024 176.300 -0.067 0.000 1.012 41 D CA 0.561 54.604 54.000 0.072 0.000 0.905 41 D CB -0.046 40.763 40.800 0.014 0.000 0.895 41 D HN 0.605 nan 8.370 nan 0.000 0.532 42 Q N -0.722 118.986 119.800 -0.154 0.000 2.403 42 Q HA 0.107 4.808 4.340 0.601 0.000 0.203 42 Q C -0.285 175.333 176.000 -0.637 0.000 0.932 42 Q CA 0.326 55.844 55.803 -0.475 0.000 0.945 42 Q CB 0.393 28.731 28.738 -0.666 0.000 1.045 42 Q HN 0.211 nan 8.270 nan 0.000 0.511 43 F N 0.198 120.149 119.950 0.001 0.000 2.551 43 F HA 0.300 5.188 4.527 0.601 0.000 0.316 43 F C 0.013 175.830 175.800 0.029 0.000 1.089 43 F CA -1.203 56.837 58.000 0.067 0.000 0.915 43 F CB 1.669 40.741 39.000 0.121 0.000 1.186 43 F HN -0.199 nan 8.300 nan 0.000 0.456 44 E N 2.613 122.931 120.200 0.197 0.000 2.174 44 E HA 0.395 5.106 4.350 0.601 0.000 0.282 44 E C -0.770 175.913 176.600 0.139 0.000 0.992 44 E CA -0.828 55.644 56.400 0.121 0.000 0.803 44 E CB 0.870 30.608 29.700 0.063 0.000 1.090 44 E HN 0.545 nan 8.360 nan 0.000 0.396 45 R N 3.928 124.492 120.500 0.106 0.000 2.340 45 R HA 0.265 4.965 4.340 0.601 0.000 0.300 45 R C 0.678 177.013 176.300 0.059 0.000 1.069 45 R CA 0.212 56.361 56.100 0.081 0.000 0.984 45 R CB 0.730 31.071 30.300 0.068 0.000 1.003 45 R HN 0.612 nan 8.270 nan 0.000 0.459 46 I N 0.882 121.478 120.570 0.043 0.000 3.366 46 I HA 0.185 4.716 4.170 0.601 0.000 0.267 46 I C 0.191 176.315 176.117 0.011 0.000 1.149 46 I CA 0.117 61.436 61.300 0.033 0.000 1.436 46 I CB 0.312 38.337 38.000 0.041 0.000 1.379 46 I HN 0.381 nan 8.210 nan 0.000 0.460 47 K N 0.426 120.817 120.400 -0.016 0.000 2.589 47 K HA 0.262 4.942 4.320 0.601 0.000 0.265 47 K C -1.158 175.420 176.600 -0.037 0.000 0.935 47 K CA -0.377 55.903 56.287 -0.011 0.000 0.850 47 K CB 1.915 34.410 32.500 -0.007 0.000 1.372 47 K HN -0.158 nan 8.250 nan 0.000 0.420 48 T N 4.517 119.069 114.554 -0.003 0.000 2.814 48 T HA 0.226 4.936 4.350 0.601 0.000 0.297 48 T C 0.929 175.603 174.700 -0.043 0.000 0.956 48 T CA -0.153 61.920 62.100 -0.046 0.000 1.123 48 T CB 0.371 69.227 68.868 -0.021 0.000 0.902 48 T HN 0.482 nan 8.240 nan 0.000 0.528 49 L N 2.197 123.310 121.223 -0.183 0.000 2.664 49 L HA 0.443 5.143 4.340 0.601 0.000 0.233 49 L C 1.214 177.890 176.870 -0.324 0.000 1.113 49 L CA -0.246 54.481 54.840 -0.189 0.000 0.896 49 L CB 0.263 42.091 42.059 -0.385 0.000 1.163 49 L HN 0.799 nan 8.230 nan 0.000 0.497 50 G N -0.329 108.063 108.800 -0.681 0.000 2.387 50 G HA2 0.444 4.764 3.960 0.601 0.000 0.294 50 G HA3 0.444 4.764 3.960 0.601 0.000 0.294 50 G C -1.264 173.242 174.900 -0.657 0.000 1.509 50 G CA -0.180 44.368 45.100 -0.921 0.000 0.806 50 G HN -0.154 nan 8.290 nan 0.000 0.546 51 T N -1.751 112.494 114.554 -0.516 0.000 2.952 51 T HA 0.847 5.557 4.350 0.601 0.000 0.305 51 T C 0.302 174.880 174.700 -0.204 0.000 1.064 51 T CA 0.140 62.072 62.100 -0.279 0.000 1.008 51 T CB 1.948 70.715 68.868 -0.167 0.000 1.078 51 T HN 1.716 nan 8.240 nan 0.000 0.459 52 G N 0.478 109.131 108.800 -0.244 0.000 3.175 52 G HA2 0.559 4.879 3.960 0.601 0.000 0.255 52 G HA3 0.559 4.879 3.960 0.601 0.000 0.255 52 G C 0.908 175.632 174.900 -0.293 0.000 1.352 52 G CA -0.221 44.700 45.100 -0.298 0.000 1.037 52 G HN 0.980 nan 8.290 nan 0.000 0.556 53 S N -0.816 114.667 115.700 -0.362 0.000 2.387 53 S HA -0.032 4.799 4.470 0.601 0.000 0.226 53 S C 1.631 176.184 174.600 -0.078 0.000 1.026 53 S CA 1.719 59.824 58.200 -0.158 0.000 0.972 53 S CB -0.428 62.766 63.200 -0.010 0.000 0.814 53 S HN 0.744 nan 8.310 nan 0.000 0.477 54 F N 0.247 120.179 119.950 -0.030 0.000 2.682 54 F HA 0.788 5.675 4.527 0.600 0.000 0.308 54 F C 0.783 176.526 175.800 -0.094 0.000 1.093 54 F CA -0.707 57.262 58.000 -0.051 0.000 1.244 54 F CB 0.020 38.998 39.000 -0.038 0.000 1.052 54 F HN 0.396 nan 8.300 nan 0.000 0.573 55 G N 0.926 109.562 108.800 -0.273 0.000 2.619 55 G HA2 0.682 5.002 3.960 0.601 0.000 0.305 55 G HA3 0.682 5.002 3.960 0.601 0.000 0.305 55 G C -1.668 173.101 174.900 -0.219 0.000 1.330 55 G CA -1.234 43.745 45.100 -0.201 0.000 0.789 55 G HN 0.307 nan 8.290 nan 0.000 0.487 56 R N -1.747 118.643 120.500 -0.184 0.000 2.817 56 R HA 0.800 5.501 4.340 0.601 0.000 0.268 56 R C -1.891 174.311 176.300 -0.164 0.000 1.027 56 R CA -0.842 55.146 56.100 -0.186 0.000 0.928 56 R CB 1.773 31.979 30.300 -0.156 0.000 1.228 56 R HN 0.449 nan 8.270 nan 0.000 0.469 57 V N 1.889 121.695 119.914 -0.180 0.000 2.540 57 V HA 0.491 4.971 4.120 0.601 0.000 0.302 57 V C -0.281 175.721 176.094 -0.154 0.000 1.035 57 V CA -0.671 61.544 62.300 -0.143 0.000 0.873 57 V CB 1.717 33.465 31.823 -0.125 0.000 0.992 57 V HN 0.628 nan 8.190 nan 0.000 0.428 58 M N 4.652 124.182 119.600 -0.116 0.000 2.393 58 M HA 0.505 5.345 4.480 0.601 0.000 0.316 58 M C -0.928 175.291 176.300 -0.135 0.000 1.087 58 M CA -0.898 54.336 55.300 -0.110 0.000 0.937 58 M CB 2.284 34.851 32.600 -0.054 0.000 1.668 58 M HN 0.523 nan 8.290 nan 0.000 0.438 59 L N 4.769 125.874 121.223 -0.198 0.000 2.410 59 L HA 0.458 5.159 4.340 0.601 0.000 0.273 59 L C -0.685 176.145 176.870 -0.068 0.000 1.152 59 L CA 0.040 54.724 54.840 -0.259 0.000 0.855 59 L CB 0.626 42.445 42.059 -0.400 0.000 1.129 59 L HN 0.541 nan 8.230 nan 0.000 0.463 60 V N 2.146 122.074 119.914 0.024 0.000 2.962 60 V HA 0.668 5.149 4.120 0.601 0.000 0.313 60 V C -0.777 175.444 176.094 0.212 0.000 1.099 60 V CA -1.093 61.294 62.300 0.146 0.000 0.971 60 V CB 1.772 33.697 31.823 0.170 0.000 1.028 60 V HN 0.840 nan 8.190 nan 0.000 0.430 61 K N 1.341 121.848 120.400 0.178 0.000 2.244 61 K HA 0.509 5.190 4.320 0.601 0.000 0.260 61 K C -1.026 175.711 176.600 0.229 0.000 0.951 61 K CA -0.681 55.624 56.287 0.030 0.000 0.826 61 K CB 1.047 33.437 32.500 -0.184 0.000 1.108 61 K HN 1.045 nan 8.250 nan 0.000 0.433 62 H N 4.333 123.482 119.070 0.132 0.000 2.782 62 H HA 0.139 5.058 4.556 0.604 0.000 0.285 62 H C 0.704 175.968 175.328 -0.107 0.000 1.093 62 H CA 0.026 56.076 56.048 0.005 0.000 1.410 62 H CB 0.756 30.674 29.762 0.260 0.000 1.439 62 H HN 0.710 nan 8.280 nan 0.000 0.469 63 M N 2.581 121.934 119.600 -0.411 0.000 2.108 63 M HA -0.150 4.691 4.480 0.601 0.000 0.261 63 M C 1.825 177.934 176.300 -0.318 0.000 1.066 63 M CA 1.462 56.577 55.300 -0.309 0.000 1.107 63 M CB 0.072 32.502 32.600 -0.282 0.000 1.356 63 M HN 0.608 nan 8.290 nan 0.000 0.406 64 E N -0.683 119.202 120.200 -0.525 0.000 2.152 64 E HA -0.089 4.622 4.350 0.601 0.000 0.192 64 E C 2.157 178.684 176.600 -0.121 0.000 0.983 64 E CA 1.848 58.061 56.400 -0.312 0.000 0.818 64 E CB -0.444 29.051 29.700 -0.341 0.000 0.758 64 E HN 0.667 nan 8.360 nan 0.000 0.467 65 T N -4.196 110.338 114.554 -0.034 0.000 2.990 65 T HA 0.292 5.002 4.350 0.601 0.000 0.250 65 T C 1.556 176.280 174.700 0.040 0.000 1.041 65 T CA 0.698 62.850 62.100 0.087 0.000 1.010 65 T CB 0.514 69.535 68.868 0.256 0.000 1.003 65 T HN 0.182 nan 8.240 nan 0.000 0.499 66 G N 2.098 110.892 108.800 -0.010 0.000 2.166 66 G HA2 -0.263 4.058 3.960 0.601 0.000 0.260 66 G HA3 -0.263 4.058 3.960 0.601 0.000 0.260 66 G C -0.077 174.771 174.900 -0.086 0.000 0.986 66 G CA 0.018 45.087 45.100 -0.051 0.000 0.683 66 G HN 0.612 nan 8.290 nan 0.000 0.527 67 N N 0.453 119.134 118.700 -0.033 0.000 2.530 67 N HA 0.399 5.499 4.740 0.601 0.000 0.273 67 N C 0.086 175.380 175.510 -0.361 0.000 1.173 67 N CA 0.067 53.016 53.050 -0.169 0.000 0.967 67 N CB 0.371 38.714 38.487 -0.240 0.000 1.109 67 N HN 0.447 nan 8.380 nan 0.000 0.453 68 H N 0.867 119.816 119.070 -0.203 0.000 2.502 68 H HA 0.352 5.267 4.556 0.599 0.000 0.327 68 H C -0.579 174.568 175.328 -0.301 0.000 1.099 68 H CA 0.144 56.118 56.048 -0.123 0.000 1.323 68 H CB 0.524 30.314 29.762 0.046 0.000 1.450 68 H HN 0.435 nan 8.280 nan 0.000 0.502 69 Y N -0.136 120.322 120.300 0.265 0.000 2.605 69 Y HA 0.568 5.475 4.550 0.594 0.000 0.343 69 Y C -0.348 175.588 175.900 0.060 0.000 1.036 69 Y CA -1.442 56.784 58.100 0.210 0.000 1.065 69 Y CB 1.505 40.084 38.460 0.197 0.000 1.288 69 Y HN 0.684 nan 8.280 nan 0.000 0.481 70 A N 2.561 125.544 122.820 0.271 0.000 2.252 70 A HA 0.600 5.281 4.320 0.601 0.000 0.309 70 A C -0.670 176.948 177.584 0.056 0.000 1.285 70 A CA -0.551 51.543 52.037 0.094 0.000 0.900 70 A CB -0.021 19.071 19.000 0.152 0.000 1.157 70 A HN 0.781 nan 8.150 nan 0.000 0.536 71 M N 3.677 123.267 119.600 -0.018 0.000 2.088 71 M HA 0.374 5.215 4.480 0.601 0.000 0.346 71 M C -0.298 175.972 176.300 -0.051 0.000 1.111 71 M CA -0.468 54.796 55.300 -0.059 0.000 1.017 71 M CB 0.661 33.193 32.600 -0.114 0.000 1.568 71 M HN 0.620 nan 8.290 nan 0.000 0.445 72 K N 6.116 126.485 120.400 -0.051 0.000 2.285 72 K HA 0.468 5.148 4.320 0.601 0.000 0.286 72 K C -1.563 174.959 176.600 -0.130 0.000 1.072 72 K CA -0.219 56.026 56.287 -0.071 0.000 0.913 72 K CB 0.491 32.969 32.500 -0.036 0.000 1.067 72 K HN 0.746 nan 8.250 nan 0.000 0.479 73 I N 6.406 126.876 120.570 -0.166 0.000 2.362 73 I HA 0.273 4.804 4.170 0.601 0.000 0.289 73 I C -0.685 175.262 176.117 -0.284 0.000 0.994 73 I CA -0.746 60.366 61.300 -0.312 0.000 1.158 73 I CB 1.180 39.050 38.000 -0.217 0.000 1.315 73 I HN 0.407 nan 8.210 nan 0.000 0.451 74 L N 5.143 126.145 121.223 -0.369 0.000 2.322 74 L HA 0.438 5.138 4.340 0.601 0.000 0.281 74 L C -0.235 176.445 176.870 -0.317 0.000 1.014 74 L CA -0.732 53.974 54.840 -0.223 0.000 0.815 74 L CB 1.667 43.637 42.059 -0.148 0.000 1.247 74 L HN 0.536 nan 8.230 nan 0.000 0.421 75 D N 3.192 123.488 120.400 -0.174 0.000 2.336 75 D HA 0.056 5.056 4.640 0.601 0.000 0.249 75 D C 0.835 177.019 176.300 -0.194 0.000 1.213 75 D CA -0.006 53.891 54.000 -0.172 0.000 0.870 75 D CB 1.219 41.975 40.800 -0.073 0.000 1.076 75 D HN 0.478 nan 8.370 nan 0.000 0.483 76 K N 2.528 122.739 120.400 -0.315 0.000 2.074 76 K HA -0.224 4.457 4.320 0.601 0.000 0.209 76 K C 1.851 178.428 176.600 -0.037 0.000 1.048 76 K CA 1.392 57.464 56.287 -0.358 0.000 0.926 76 K CB 0.169 32.425 32.500 -0.406 0.000 0.713 76 K HN 0.566 nan 8.250 nan 0.000 0.444 77 Q N 0.559 120.346 119.800 -0.021 0.000 2.119 77 Q HA -0.126 4.575 4.340 0.601 0.000 0.201 77 Q C 1.934 177.953 176.000 0.032 0.000 0.972 77 Q CA 1.292 57.111 55.803 0.026 0.000 0.847 77 Q CB 0.025 28.771 28.738 0.013 0.000 0.903 77 Q HN 0.266 nan 8.270 nan 0.000 0.433 78 K N 0.039 120.454 120.400 0.025 0.000 2.097 78 K HA -0.087 4.594 4.320 0.601 0.000 0.205 78 K C 2.097 178.732 176.600 0.060 0.000 1.050 78 K CA 1.042 57.367 56.287 0.064 0.000 0.938 78 K CB -0.043 32.515 32.500 0.096 0.000 0.718 78 K HN 0.001 nan 8.250 nan 0.000 0.442 79 V N 1.170 121.083 119.914 -0.002 0.000 2.287 79 V HA -0.255 4.226 4.120 0.601 0.000 0.248 79 V C 2.265 178.338 176.094 -0.035 0.000 1.053 79 V CA 1.619 63.837 62.300 -0.137 0.000 1.027 79 V CB -0.372 31.377 31.823 -0.124 0.000 0.646 79 V HN 0.095 nan 8.190 nan 0.000 0.447 80 V N -0.473 119.477 119.914 0.061 0.000 2.295 80 V HA -0.279 4.202 4.120 0.601 0.000 0.246 80 V C 2.441 178.537 176.094 0.003 0.000 1.049 80 V CA 2.096 64.415 62.300 0.031 0.000 1.024 80 V CB -0.691 31.164 31.823 0.053 0.000 0.648 80 V HN 0.528 nan 8.190 nan 0.000 0.447 81 K N -0.202 120.210 120.400 0.020 0.000 2.063 81 K HA -0.127 4.554 4.320 0.601 0.000 0.208 81 K C 1.846 178.464 176.600 0.029 0.000 1.048 81 K CA 1.383 57.685 56.287 0.025 0.000 0.928 81 K CB -0.290 32.233 32.500 0.039 0.000 0.713 81 K HN 0.360 nan 8.250 nan 0.000 0.442 82 L N 1.023 122.267 121.223 0.035 0.000 2.627 82 L HA 0.015 4.716 4.340 0.601 0.000 0.233 82 L C -0.018 176.861 176.870 0.015 0.000 1.144 82 L CA 0.262 55.136 54.840 0.056 0.000 0.892 82 L CB -0.200 41.938 42.059 0.132 0.000 1.039 82 L HN 0.180 nan 8.230 nan 0.000 0.442 83 K N -0.001 120.384 120.400 -0.025 0.000 3.071 83 K HA -0.221 4.459 4.320 0.601 0.000 0.265 83 K C 0.138 176.676 176.600 -0.103 0.000 1.060 83 K CA 0.244 56.496 56.287 -0.058 0.000 0.767 83 K CB -1.161 31.315 32.500 -0.039 0.000 1.241 83 K HN 0.351 nan 8.250 nan 0.000 0.486 84 Q N -0.359 119.360 119.800 -0.134 0.000 2.189 84 Q HA 0.251 4.951 4.340 0.601 0.000 0.221 84 Q C 1.562 177.495 176.000 -0.112 0.000 0.848 84 Q CA 0.004 55.709 55.803 -0.163 0.000 1.007 84 Q CB 0.204 28.695 28.738 -0.411 0.000 1.116 84 Q HN 0.494 nan 8.270 nan 0.000 0.481 85 I N 0.131 120.641 120.570 -0.098 0.000 2.113 85 I HA -0.282 4.249 4.170 0.601 0.000 0.238 85 I C 2.256 178.364 176.117 -0.015 0.000 1.070 85 I CA 1.327 62.586 61.300 -0.070 0.000 1.332 85 I CB 0.005 37.845 38.000 -0.268 0.000 1.044 85 I HN 0.171 nan 8.210 nan 0.000 0.402 86 E N 0.571 120.728 120.200 -0.071 0.000 2.110 86 E HA -0.235 4.476 4.350 0.601 0.000 0.193 86 E C 2.060 178.747 176.600 0.144 0.000 0.988 86 E CA 1.619 58.019 56.400 0.001 0.000 0.804 86 E CB -0.194 29.480 29.700 -0.043 0.000 0.745 86 E HN 0.537 nan 8.360 nan 0.000 0.458 87 H N -1.645 117.486 119.070 0.101 0.000 2.423 87 H HA -0.040 4.878 4.556 0.604 0.000 0.297 87 H C 1.738 177.156 175.328 0.150 0.000 1.075 87 H CA 1.298 57.435 56.048 0.149 0.000 1.342 87 H CB 0.270 30.142 29.762 0.184 0.000 1.395 87 H HN 0.142 nan 8.280 nan 0.000 0.530 88 T N 0.747 115.448 114.554 0.246 0.000 2.857 88 T HA -0.060 4.651 4.350 0.601 0.000 0.266 88 T C 2.142 177.038 174.700 0.327 0.000 1.048 88 T CA 0.581 62.830 62.100 0.248 0.000 1.139 88 T CB -0.088 68.894 68.868 0.189 0.000 0.874 88 T HN 0.205 nan 8.240 nan 0.000 0.455 89 L N 1.208 122.611 121.223 0.300 0.000 2.046 89 L HA -0.125 4.575 4.340 0.601 0.000 0.208 89 L C 2.574 179.560 176.870 0.192 0.000 1.077 89 L CA 0.966 55.956 54.840 0.250 0.000 0.747 89 L CB -0.691 41.469 42.059 0.169 0.000 0.896 89 L HN 0.204 nan 8.230 nan 0.000 0.432 90 N N 0.198 119.040 118.700 0.237 0.000 2.069 90 N HA -0.251 4.849 4.740 0.601 0.000 0.191 90 N C 1.743 177.435 175.510 0.303 0.000 1.031 90 N CA 1.587 54.812 53.050 0.291 0.000 0.852 90 N CB -0.266 38.414 38.487 0.323 0.000 1.018 90 N HN 0.418 nan 8.380 nan 0.000 0.423 91 E N 0.940 121.312 120.200 0.287 0.000 2.038 91 E HA -0.212 4.499 4.350 0.601 0.000 0.195 91 E C 1.919 178.642 176.600 0.204 0.000 1.000 91 E CA 1.212 57.789 56.400 0.295 0.000 0.803 91 E CB 0.029 29.895 29.700 0.276 0.000 0.750 91 E HN 0.115 nan 8.360 nan 0.000 0.448 92 K N 1.025 121.502 120.400 0.128 0.000 2.057 92 K HA -0.187 4.493 4.320 0.601 0.000 0.206 92 K C 2.323 178.888 176.600 -0.059 0.000 1.050 92 K CA 1.327 57.579 56.287 -0.058 0.000 0.935 92 K CB -0.288 31.974 32.500 -0.396 0.000 0.715 92 K HN 0.073 nan 8.250 nan 0.000 0.439 93 R N 0.452 120.949 120.500 -0.004 0.000 2.081 93 R HA -0.064 4.636 4.340 0.601 0.000 0.235 93 R C 2.442 178.857 176.300 0.193 0.000 1.131 93 R CA 1.459 57.558 56.100 -0.001 0.000 0.960 93 R CB -0.201 30.050 30.300 -0.081 0.000 0.856 93 R HN 0.218 nan 8.270 nan 0.000 0.436 94 I N 0.480 121.261 120.570 0.350 0.000 2.286 94 I HA -0.265 4.266 4.170 0.601 0.000 0.245 94 I C 2.185 178.466 176.117 0.272 0.000 1.104 94 I CA 0.961 62.547 61.300 0.478 0.000 1.397 94 I CB -0.123 38.204 38.000 0.546 0.000 1.072 94 I HN 0.199 nan 8.210 nan 0.000 0.417 95 L N 0.534 121.809 121.223 0.087 0.000 2.083 95 L HA -0.227 4.474 4.340 0.601 0.000 0.209 95 L C 2.602 179.456 176.870 -0.028 0.000 1.083 95 L CA 1.258 56.042 54.840 -0.093 0.000 0.752 95 L CB -0.457 41.500 42.059 -0.171 0.000 0.899 95 L HN 0.390 nan 8.230 nan 0.000 0.433 96 Q N -0.444 119.350 119.800 -0.011 0.000 2.436 96 Q HA -0.053 4.647 4.340 0.601 0.000 0.209 96 Q C 1.685 177.696 176.000 0.019 0.000 0.965 96 Q CA 1.397 57.185 55.803 -0.025 0.000 0.910 96 Q CB -0.245 28.452 28.738 -0.067 0.000 0.980 96 Q HN 0.329 nan 8.270 nan 0.000 0.491 97 A N 0.583 123.457 122.820 0.089 0.000 2.140 97 A HA 0.344 5.024 4.320 0.601 0.000 0.209 97 A C 0.880 178.656 177.584 0.319 0.000 1.181 97 A CA 0.282 52.379 52.037 0.099 0.000 0.824 97 A CB 0.077 18.996 19.000 -0.135 0.000 0.879 97 A HN 0.327 nan 8.150 nan 0.000 0.480 98 V N -1.132 119.001 119.914 0.365 0.000 2.997 98 V HA 0.519 4.999 4.120 0.601 0.000 0.311 98 V C -0.328 175.939 176.094 0.287 0.000 1.066 98 V CA -0.769 61.802 62.300 0.453 0.000 1.039 98 V CB 1.399 33.481 31.823 0.432 0.000 1.081 98 V HN 0.435 nan 8.190 nan 0.000 0.467 99 N N 1.269 120.160 118.700 0.318 0.000 2.655 99 N HA 0.406 5.507 4.740 0.601 0.000 0.277 99 N C -2.361 173.153 175.510 0.006 0.000 1.177 99 N CA -0.336 52.793 53.050 0.132 0.000 0.882 99 N CB 1.740 40.306 38.487 0.131 0.000 1.481 99 N HN 0.731 nan 8.380 nan 0.000 0.547 100 F N 4.016 123.782 119.950 -0.307 0.000 2.641 100 F HA 0.522 5.390 4.527 0.569 0.000 0.308 100 F C -2.010 173.552 175.800 -0.395 0.000 1.105 100 F CA -1.709 56.014 58.000 -0.462 0.000 0.964 100 F CB 2.077 40.624 39.000 -0.754 0.000 1.294 100 F HN 0.272 nan 8.300 nan 0.000 0.442 101 P HA -0.065 nan 4.420 nan 0.000 0.222 101 P C 0.335 177.105 177.300 -0.884 0.000 1.147 101 P CA 1.444 63.846 63.100 -1.163 0.000 0.790 101 P CB -0.001 30.594 31.700 -1.841 0.000 0.780 102 F N -1.706 118.168 119.950 -0.126 0.000 2.668 102 F HA 0.299 4.860 4.527 0.057 0.000 0.301 102 F C 0.654 176.526 175.800 0.119 0.000 1.106 102 F CA -0.618 57.406 58.000 0.040 0.000 1.289 102 F CB -0.425 38.635 39.000 0.101 0.000 1.006 102 F HN -0.233 nan 8.300 nan 0.000 0.535 103 L N 0.730 122.068 121.223 0.192 0.000 2.322 103 L HA 0.505 5.206 4.340 0.601 0.000 0.281 103 L C -0.164 176.762 176.870 0.094 0.000 1.014 103 L CA -1.084 53.868 54.840 0.187 0.000 0.815 103 L CB 2.002 44.173 42.059 0.187 0.000 1.247 103 L HN -0.293 nan 8.230 nan 0.000 0.421 104 V N 2.959 122.937 119.914 0.106 0.000 2.637 104 V HA 0.047 4.527 4.120 0.601 0.000 0.296 104 V C 0.461 176.562 176.094 0.012 0.000 1.046 104 V CA -0.268 62.077 62.300 0.075 0.000 1.066 104 V CB 0.964 32.858 31.823 0.118 0.000 0.968 104 V HN 0.632 nan 8.190 nan 0.000 0.483 105 K N 3.318 123.726 120.400 0.013 0.000 2.276 105 K HA 0.369 5.050 4.320 0.601 0.000 0.283 105 K C -0.594 175.983 176.600 -0.038 0.000 1.044 105 K CA -0.692 55.581 56.287 -0.023 0.000 0.944 105 K CB 0.880 33.369 32.500 -0.017 0.000 1.012 105 K HN 0.517 nan 8.250 nan 0.000 0.472 106 L N 4.848 126.024 121.223 -0.078 0.000 2.325 106 L HA 0.098 4.799 4.340 0.601 0.000 0.284 106 L C 0.733 177.492 176.870 -0.184 0.000 1.089 106 L CA 0.611 55.389 54.840 -0.103 0.000 0.836 106 L CB 0.705 42.708 42.059 -0.094 0.000 1.184 106 L HN 0.729 nan 8.230 nan 0.000 0.444 107 E N 4.380 124.399 120.200 -0.301 0.000 2.127 107 E HA 0.146 4.857 4.350 0.601 0.000 0.191 107 E C -0.496 175.550 176.600 -0.923 0.000 0.964 107 E CA 0.958 56.957 56.400 -0.669 0.000 0.832 107 E CB 0.201 29.356 29.700 -0.909 0.000 0.790 107 E HN 0.506 nan 8.360 nan 0.000 0.465 108 F N -0.581 119.307 119.950 -0.103 0.000 2.626 108 F HA 0.366 5.258 4.527 0.607 0.000 0.311 108 F C -0.166 175.654 175.800 0.034 0.000 1.088 108 F CA -1.132 56.875 58.000 0.011 0.000 0.949 108 F CB 1.824 40.895 39.000 0.119 0.000 1.322 108 F HN -0.292 nan 8.300 nan 0.000 0.461 109 S N 1.266 117.157 115.700 0.318 0.000 2.546 109 S HA 0.939 5.770 4.470 0.601 0.000 0.274 109 S C -1.347 173.490 174.600 0.395 0.000 1.121 109 S CA -0.658 57.662 58.200 0.199 0.000 0.887 109 S CB 2.259 65.448 63.200 -0.018 0.000 1.094 109 S HN 0.933 nan 8.310 nan 0.000 0.474 110 F N -1.076 119.091 119.950 0.362 0.000 2.817 110 F HA 0.838 5.726 4.527 0.601 0.000 0.317 110 F C -1.455 174.587 175.800 0.403 0.000 1.168 110 F CA -1.120 57.069 58.000 0.316 0.000 0.911 110 F CB 0.985 40.069 39.000 0.139 0.000 1.337 110 F HN 0.890 nan 8.300 nan 0.000 0.464 111 K N -0.157 120.516 120.400 0.455 0.000 2.509 111 K HA 0.765 5.446 4.320 0.601 0.000 0.266 111 K C -2.153 174.617 176.600 0.285 0.000 0.987 111 K CA -0.714 55.722 56.287 0.249 0.000 0.868 111 K CB 2.922 35.427 32.500 0.009 0.000 1.421 111 K HN 0.803 nan 8.250 nan 0.000 0.444 112 D N -0.767 119.763 120.400 0.217 0.000 2.801 112 D HA 0.156 5.157 4.640 0.601 0.000 0.277 112 D C 0.236 176.576 176.300 0.066 0.000 1.125 112 D CA -0.699 53.388 54.000 0.145 0.000 1.102 112 D CB 0.139 41.038 40.800 0.164 0.000 1.400 112 D HN 0.650 nan 8.370 nan 0.000 0.601 113 N N -0.957 117.779 118.700 0.060 0.000 2.137 113 N HA -0.143 4.957 4.740 0.601 0.000 0.190 113 N C 1.132 176.642 175.510 0.001 0.000 1.017 113 N CA 1.470 54.541 53.050 0.035 0.000 0.859 113 N CB -0.015 38.496 38.487 0.040 0.000 1.002 113 N HN 0.220 nan 8.380 nan 0.000 0.428 114 S N -0.673 115.021 115.700 -0.010 0.000 2.499 114 S HA 0.176 5.007 4.470 0.601 0.000 0.225 114 S C 0.102 174.599 174.600 -0.171 0.000 1.050 114 S CA -0.093 58.071 58.200 -0.059 0.000 0.928 114 S CB 0.392 63.576 63.200 -0.026 0.000 0.803 114 S HN 0.260 nan 8.310 nan 0.000 0.506 115 N N 0.554 119.119 118.700 -0.224 0.000 2.321 115 N HA 0.508 5.609 4.740 0.601 0.000 0.290 115 N C -1.465 173.621 175.510 -0.708 0.000 1.212 115 N CA -0.450 52.295 53.050 -0.510 0.000 0.767 115 N CB 1.564 39.649 38.487 -0.671 0.000 1.494 115 N HN 0.057 nan 8.380 nan 0.000 0.479 116 L N 1.109 121.764 121.223 -0.946 0.000 2.331 116 L HA 0.536 5.237 4.340 0.601 0.000 0.275 116 L C -1.116 175.140 176.870 -1.022 0.000 1.022 116 L CA -0.782 53.439 54.840 -1.031 0.000 0.812 116 L CB 0.793 42.048 42.059 -1.340 0.000 1.257 116 L HN 0.429 nan 8.230 nan 0.000 0.435 117 Y N 2.094 122.091 120.300 -0.504 0.000 2.391 117 Y HA 0.583 5.492 4.550 0.599 0.000 0.341 117 Y C -0.219 175.507 175.900 -0.290 0.000 0.965 117 Y CA -0.631 57.132 58.100 -0.562 0.000 1.067 117 Y CB 2.091 39.764 38.460 -1.311 0.000 1.199 117 Y HN 0.404 nan 8.280 nan 0.000 0.450 118 M N 4.045 123.616 119.600 -0.047 0.000 2.134 118 M HA 0.484 5.325 4.480 0.601 0.000 0.310 118 M C -1.410 174.865 176.300 -0.042 0.000 0.966 118 M CA -0.827 54.474 55.300 0.002 0.000 0.922 118 M CB 1.714 34.349 32.600 0.059 0.000 1.537 118 M HN 0.323 nan 8.290 nan 0.000 0.424 119 V N 4.601 124.488 119.914 -0.044 0.000 2.350 119 V HA 0.432 4.912 4.120 0.601 0.000 0.276 119 V C -0.163 175.888 176.094 -0.071 0.000 1.028 119 V CA -0.385 61.871 62.300 -0.074 0.000 0.860 119 V CB 1.169 32.934 31.823 -0.097 0.000 0.990 119 V HN 0.827 nan 8.190 nan 0.000 0.453 120 M N 2.793 122.408 119.600 0.025 0.000 2.705 120 M HA 0.441 5.282 4.480 0.601 0.000 0.311 120 M C 0.132 176.593 176.300 0.268 0.000 1.214 120 M CA -0.379 54.972 55.300 0.085 0.000 0.920 120 M CB 1.502 34.164 32.600 0.104 0.000 1.687 120 M HN 0.620 nan 8.290 nan 0.000 0.481 121 E N 0.591 120.946 120.200 0.258 0.000 2.452 121 E HA -0.069 4.641 4.350 0.601 0.000 0.261 121 E C -1.519 175.283 176.600 0.338 0.000 0.987 121 E CA 0.156 56.760 56.400 0.341 0.000 0.926 121 E CB 0.521 30.340 29.700 0.197 0.000 0.934 121 E HN 0.471 nan 8.360 nan 0.000 0.452 122 Y N 3.889 124.308 120.300 0.199 0.000 2.316 122 Y HA 0.277 5.194 4.550 0.611 0.000 0.331 122 Y C -0.796 175.206 175.900 0.171 0.000 1.083 122 Y CA -0.876 57.317 58.100 0.155 0.000 1.206 122 Y CB 0.851 39.388 38.460 0.129 0.000 1.195 122 Y HN 0.167 nan 8.280 nan 0.000 0.497 123 V N 10.003 129.812 119.914 -0.176 0.000 2.250 123 V HA 0.225 4.706 4.120 0.601 0.000 0.268 123 V C -1.751 174.186 176.094 -0.263 0.000 1.043 123 V CA -1.293 60.910 62.300 -0.162 0.000 0.814 123 V CB 0.956 32.839 31.823 0.099 0.000 1.072 123 V HN 0.745 nan 8.190 nan 0.000 0.451 124 P HA -0.064 nan 4.420 nan 0.000 0.225 124 P C 1.620 179.013 177.300 0.154 0.000 1.148 124 P CA 1.072 64.039 63.100 -0.221 0.000 0.779 124 P CB 0.355 31.959 31.700 -0.160 0.000 0.780 125 G N -0.375 108.486 108.800 0.102 0.000 2.498 125 G HA2 0.185 4.505 3.960 0.601 0.000 0.219 125 G HA3 0.185 4.505 3.960 0.601 0.000 0.219 125 G C 0.853 175.834 174.900 0.134 0.000 1.119 125 G CA 0.599 45.768 45.100 0.114 0.000 0.766 125 G HN 0.665 nan 8.290 nan 0.000 0.552 126 G N -0.731 108.016 108.800 -0.088 0.000 2.710 126 G HA2 -0.116 4.204 3.960 0.601 0.000 0.668 126 G HA3 -0.116 4.204 3.960 0.601 0.000 0.668 126 G C -0.554 174.317 174.900 -0.048 0.000 1.320 126 G CA -0.416 44.367 45.100 -0.528 0.000 0.860 126 G HN 0.452 nan 8.290 nan 0.000 0.538 127 E N -0.185 119.974 120.200 -0.069 0.000 2.331 127 E HA 0.382 5.092 4.350 0.601 0.000 0.272 127 E C 1.686 178.458 176.600 0.286 0.000 1.036 127 E CA -0.247 56.248 56.400 0.158 0.000 0.864 127 E CB 1.229 31.051 29.700 0.204 0.000 1.035 127 E HN 0.558 nan 8.360 nan 0.000 0.408 128 M N 3.296 123.045 119.600 0.249 0.000 2.106 128 M HA -0.206 4.635 4.480 0.601 0.000 0.259 128 M C 1.782 178.228 176.300 0.244 0.000 1.068 128 M CA 1.648 57.100 55.300 0.253 0.000 1.100 128 M CB -0.136 32.528 32.600 0.106 0.000 1.351 128 M HN 0.741 nan 8.290 nan 0.000 0.404 129 F N 0.861 120.859 119.950 0.080 0.000 2.063 129 F HA -0.327 4.557 4.527 0.594 0.000 0.298 129 F C 2.209 178.009 175.800 -0.000 0.000 1.105 129 F CA 2.514 60.535 58.000 0.035 0.000 1.215 129 F CB -0.799 38.225 39.000 0.039 0.000 0.972 129 F HN 0.185 nan 8.300 nan 0.000 0.483 130 S N -0.447 115.245 115.700 -0.013 0.000 2.359 130 S HA -0.230 4.601 4.470 0.601 0.000 0.224 130 S C 1.862 176.273 174.600 -0.315 0.000 1.035 130 S CA 1.425 59.484 58.200 -0.234 0.000 1.018 130 S CB -0.720 62.335 63.200 -0.243 0.000 0.876 130 S HN 0.569 nan 8.310 nan 0.000 0.448 131 H N 0.176 119.214 119.070 -0.053 0.000 2.395 131 H HA 0.075 4.992 4.556 0.603 0.000 0.299 131 H C 2.237 177.527 175.328 -0.063 0.000 1.070 131 H CA 1.052 57.073 56.048 -0.046 0.000 1.356 131 H CB -0.549 29.205 29.762 -0.013 0.000 1.401 131 H HN 0.222 nan 8.280 nan 0.000 0.524 132 L N 1.406 122.621 121.223 -0.013 0.000 1.994 132 L HA -0.138 4.563 4.340 0.601 0.000 0.208 132 L C 2.461 179.121 176.870 -0.350 0.000 1.071 132 L CA 1.488 56.111 54.840 -0.361 0.000 0.745 132 L CB -0.365 41.401 42.059 -0.488 0.000 0.892 132 L HN -0.032 nan 8.230 nan 0.000 0.431 133 R N -0.381 119.873 120.500 -0.410 0.000 2.081 133 R HA -0.167 4.534 4.340 0.601 0.000 0.235 133 R C 2.388 178.542 176.300 -0.243 0.000 1.131 133 R CA 1.677 57.546 56.100 -0.385 0.000 0.960 133 R CB -0.794 29.147 30.300 -0.599 0.000 0.856 133 R HN 0.452 nan 8.270 nan 0.000 0.436 134 R N 0.528 120.902 120.500 -0.210 0.000 2.070 134 R HA -0.080 4.620 4.340 0.601 0.000 0.232 134 R C 2.126 178.374 176.300 -0.087 0.000 1.138 134 R CA 1.411 57.434 56.100 -0.128 0.000 0.936 134 R CB -0.164 30.071 30.300 -0.107 0.000 0.839 134 R HN 0.019 nan 8.270 nan 0.000 0.429 135 I N -0.208 120.321 120.570 -0.067 0.000 2.361 135 I HA -0.044 4.487 4.170 0.601 0.000 0.251 135 I C 1.942 178.024 176.117 -0.059 0.000 1.133 135 I CA 1.837 63.119 61.300 -0.031 0.000 1.413 135 I CB -1.143 36.881 38.000 0.039 0.000 1.073 135 I HN 0.706 nan 8.210 nan 0.000 0.424 136 G N 1.329 110.057 108.800 -0.120 0.000 3.211 136 G HA2 -0.227 4.093 3.960 0.601 0.000 0.206 136 G HA3 -0.227 4.093 3.960 0.601 0.000 0.206 136 G C 0.545 175.337 174.900 -0.179 0.000 1.418 136 G CA 0.086 45.113 45.100 -0.122 0.000 0.958 136 G HN 0.573 nan 8.290 nan 0.000 0.567 137 R N -0.778 119.621 120.500 -0.169 0.000 2.734 137 R HA 0.747 5.448 4.340 0.601 0.000 0.271 137 R C -1.048 175.199 176.300 -0.090 0.000 1.021 137 R CA -0.982 54.981 56.100 -0.228 0.000 0.893 137 R CB 0.724 30.956 30.300 -0.112 0.000 1.244 137 R HN 0.251 nan 8.270 nan 0.000 0.464 141 P HA -0.159 nan 4.420 nan 0.000 0.217 141 P C 1.076 178.296 177.300 -0.133 0.000 1.150 141 P CA 1.326 64.313 63.100 -0.189 0.000 0.832 141 P CB -0.032 31.558 31.700 -0.183 0.000 0.787 142 H N -0.472 118.473 119.070 -0.208 0.000 2.293 142 H HA -0.087 4.825 4.556 0.593 0.000 0.300 142 H C 1.929 177.095 175.328 -0.269 0.000 1.082 142 H CA 1.240 57.084 56.048 -0.339 0.000 1.308 142 H CB -0.196 29.366 29.762 -0.333 0.000 1.375 142 H HN -0.017 nan 8.280 nan 0.000 0.495 143 A N 1.339 124.249 122.820 0.149 0.000 1.883 143 A HA -0.236 4.445 4.320 0.601 0.000 0.217 143 A C 2.385 180.149 177.584 0.299 0.000 1.186 143 A CA 1.752 53.969 52.037 0.300 0.000 0.624 143 A CB -0.771 18.437 19.000 0.346 0.000 0.822 143 A HN 0.542 nan 8.150 nan 0.000 0.444 144 R N -1.574 118.991 120.500 0.108 0.000 2.091 144 R HA -0.190 4.511 4.340 0.601 0.000 0.238 144 R C 1.987 178.297 176.300 0.016 0.000 1.136 144 R CA 1.993 57.978 56.100 -0.192 0.000 0.959 144 R CB -0.535 29.184 30.300 -0.968 0.000 0.856 144 R HN 0.490 nan 8.270 nan 0.000 0.437 145 F N 0.686 120.510 119.950 -0.210 0.000 2.126 145 F HA -0.245 4.663 4.527 0.634 0.000 0.299 145 F C 1.477 177.204 175.800 -0.122 0.000 1.096 145 F CA 1.482 59.325 58.000 -0.262 0.000 1.255 145 F CB -0.374 38.358 39.000 -0.447 0.000 0.997 145 F HN 0.013 nan 8.300 nan 0.000 0.479 146 Y N 0.392 120.645 120.300 -0.078 0.000 2.184 146 Y HA 0.020 4.929 4.550 0.598 0.000 0.290 146 Y C 2.673 178.538 175.900 -0.058 0.000 1.129 146 Y CA 0.568 58.581 58.100 -0.146 0.000 1.144 146 Y CB -1.663 36.839 38.460 0.070 0.000 0.995 146 Y HN 0.153 nan 8.280 nan 0.000 0.513 147 A N 0.371 123.380 122.820 0.314 0.000 1.908 147 A HA -0.180 4.501 4.320 0.601 0.000 0.218 147 A C 2.549 180.335 177.584 0.337 0.000 1.181 147 A CA 2.207 54.476 52.037 0.386 0.000 0.627 147 A CB -1.301 18.079 19.000 0.633 0.000 0.818 147 A HN 0.395 nan 8.150 nan 0.000 0.445 148 A N -0.724 122.269 122.820 0.288 0.000 1.927 148 A HA -0.312 4.369 4.320 0.601 0.000 0.220 148 A C 2.114 179.774 177.584 0.126 0.000 1.185 148 A CA 2.046 54.167 52.037 0.141 0.000 0.639 148 A CB -0.676 18.173 19.000 -0.252 0.000 0.820 148 A HN 0.685 nan 8.150 nan 0.000 0.451 149 Q N -0.961 118.730 119.800 -0.181 0.000 2.167 149 Q HA -0.074 4.627 4.340 0.601 0.000 0.202 149 Q C 1.940 177.858 176.000 -0.136 0.000 0.970 149 Q CA 1.164 56.712 55.803 -0.425 0.000 0.855 149 Q CB -0.177 27.991 28.738 -0.949 0.000 0.911 149 Q HN 0.636 nan 8.270 nan 0.000 0.438 150 I N -0.148 120.351 120.570 -0.118 0.000 2.353 150 I HA -0.173 4.358 4.170 0.601 0.000 0.248 150 I C 2.194 178.164 176.117 -0.245 0.000 1.119 150 I CA 0.924 62.054 61.300 -0.284 0.000 1.417 150 I CB -0.963 36.833 38.000 -0.340 0.000 1.078 150 I HN 0.059 nan 8.210 nan 0.000 0.421 151 V N 1.228 121.195 119.914 0.088 0.000 2.343 151 V HA -0.248 4.233 4.120 0.601 0.000 0.247 151 V C 2.583 178.821 176.094 0.240 0.000 1.051 151 V CA 1.544 64.010 62.300 0.277 0.000 1.036 151 V CB -0.489 31.462 31.823 0.214 0.000 0.654 151 V HN 0.323 nan 8.190 nan 0.000 0.451 152 L N -0.604 120.786 121.223 0.277 0.000 2.156 152 L HA -0.121 4.580 4.340 0.601 0.000 0.208 152 L C 2.557 179.613 176.870 0.309 0.000 1.095 152 L CA 1.625 56.697 54.840 0.387 0.000 0.770 152 L CB -0.915 41.548 42.059 0.674 0.000 0.914 152 L HN 0.342 nan 8.230 nan 0.000 0.439 153 T N -0.372 114.341 114.554 0.265 0.000 2.777 153 T HA -0.099 4.611 4.350 0.601 0.000 0.266 153 T C 1.674 176.379 174.700 0.007 0.000 1.040 153 T CA 1.132 63.278 62.100 0.076 0.000 1.141 153 T CB -0.186 68.766 68.868 0.140 0.000 0.868 153 T HN 0.057 nan 8.240 nan 0.000 0.444 154 F N 1.575 121.383 119.950 -0.236 0.000 2.163 154 F HA 0.099 5.000 4.527 0.624 0.000 0.297 154 F C 2.474 177.973 175.800 -0.502 0.000 1.094 154 F CA 0.198 57.813 58.000 -0.641 0.000 1.290 154 F CB -1.083 37.291 39.000 -1.043 0.000 1.017 154 F HN 0.274 nan 8.300 nan 0.000 0.483 155 E N -0.441 119.840 120.200 0.135 0.000 2.070 155 E HA -0.334 4.377 4.350 0.601 0.000 0.197 155 E C 2.311 178.924 176.600 0.021 0.000 1.004 155 E CA 1.795 58.286 56.400 0.152 0.000 0.805 155 E CB -0.580 29.215 29.700 0.158 0.000 0.744 155 E HN 0.440 nan 8.360 nan 0.000 0.451 156 Y N 1.021 121.183 120.300 -0.231 0.000 2.089 156 Y HA -0.217 4.710 4.550 0.628 0.000 0.282 156 Y C 2.057 177.791 175.900 -0.277 0.000 1.139 156 Y CA 1.995 59.877 58.100 -0.363 0.000 1.123 156 Y CB -0.397 37.471 38.460 -0.986 0.000 0.980 156 Y HN 0.029 nan 8.280 nan 0.000 0.493 157 L N -0.696 120.384 121.223 -0.239 0.000 2.017 157 L HA -0.283 4.417 4.340 0.601 0.000 0.208 157 L C 2.538 179.287 176.870 -0.202 0.000 1.073 157 L CA 1.560 56.249 54.840 -0.251 0.000 0.745 157 L CB -0.884 41.161 42.059 -0.025 0.000 0.894 157 L HN 0.322 nan 8.230 nan 0.000 0.432 158 H N -0.479 118.479 119.070 -0.186 0.000 2.421 158 H HA -0.118 4.805 4.556 0.611 0.000 0.298 158 H C 2.610 177.826 175.328 -0.186 0.000 1.087 158 H CA 1.373 57.325 56.048 -0.160 0.000 1.330 158 H CB -0.566 29.175 29.762 -0.036 0.000 1.388 158 H HN 0.410 nan 8.280 nan 0.000 0.526 159 S N 0.436 116.082 115.700 -0.090 0.000 2.419 159 S HA -0.072 4.758 4.470 0.601 0.000 0.233 159 S C 1.793 176.218 174.600 -0.291 0.000 1.016 159 S CA 0.708 58.807 58.200 -0.167 0.000 0.974 159 S CB -0.549 62.546 63.200 -0.175 0.000 0.786 159 S HN 0.358 nan 8.310 nan 0.000 0.492 160 L N 1.357 122.303 121.223 -0.461 0.000 2.627 160 L HA 0.204 4.905 4.340 0.601 0.000 0.232 160 L C -0.111 176.465 176.870 -0.491 0.000 1.150 160 L CA 0.060 54.517 54.840 -0.638 0.000 0.917 160 L CB -0.630 40.718 42.059 -1.185 0.000 1.104 160 L HN 0.178 nan 8.230 nan 0.000 0.445 161 D N 0.124 120.343 120.400 -0.302 0.000 3.012 161 D HA -0.174 4.826 4.640 0.601 0.000 0.222 161 D C -0.073 176.094 176.300 -0.222 0.000 1.167 161 D CA 0.825 54.686 54.000 -0.232 0.000 0.854 161 D CB -1.368 39.305 40.800 -0.213 0.000 1.107 161 D HN 0.302 nan 8.370 nan 0.000 0.421 162 L N 0.628 121.725 121.223 -0.210 0.000 2.309 162 L HA 0.528 5.229 4.340 0.601 0.000 0.282 162 L C 0.837 177.685 176.870 -0.036 0.000 1.036 162 L CA -0.688 54.080 54.840 -0.119 0.000 0.806 162 L CB 1.469 43.463 42.059 -0.110 0.000 1.220 162 L HN -0.123 nan 8.230 nan 0.000 0.429 163 I N 1.713 122.248 120.570 -0.058 0.000 2.412 163 I HA 0.143 4.674 4.170 0.601 0.000 0.296 163 I C 0.029 176.122 176.117 -0.040 0.000 0.987 163 I CA -0.459 60.791 61.300 -0.083 0.000 1.180 163 I CB 1.860 39.785 38.000 -0.125 0.000 1.340 163 I HN 0.604 nan 8.210 nan 0.000 0.455 164 Y N 5.398 125.567 120.300 -0.218 0.000 2.301 164 Y HA 0.144 5.077 4.550 0.639 0.000 0.295 164 Y C 1.393 177.207 175.900 -0.142 0.000 1.126 164 Y CA 0.699 58.645 58.100 -0.256 0.000 1.154 164 Y CB 0.281 38.586 38.460 -0.258 0.000 1.075 164 Y HN 0.545 nan 8.280 nan 0.000 0.534 165 R N 0.019 120.327 120.500 -0.320 0.000 3.963 165 R HA -0.219 4.481 4.340 0.601 0.000 0.394 165 R C -0.820 175.340 176.300 -0.233 0.000 1.131 165 R CA 1.104 57.064 56.100 -0.233 0.000 1.059 165 R CB -2.124 28.088 30.300 -0.146 0.000 1.614 165 R HN 0.413 nan 8.270 nan 0.000 0.546 166 D N 0.179 120.279 120.400 -0.499 0.000 3.216 166 D HA 0.141 5.142 4.640 0.601 0.000 0.348 166 D C -0.989 175.324 176.300 0.021 0.000 1.407 166 D CA -0.445 53.432 54.000 -0.205 0.000 0.744 166 D CB 0.374 41.074 40.800 -0.166 0.000 1.264 166 D HN 0.041 nan 8.370 nan 0.000 0.543 167 L N 2.306 123.699 121.223 0.284 0.000 2.513 167 L HA 0.285 4.986 4.340 0.601 0.000 0.272 167 L C -0.045 176.718 176.870 -0.178 0.000 1.187 167 L CA 0.995 56.037 54.840 0.336 0.000 0.895 167 L CB -0.193 42.162 42.059 0.493 0.000 1.147 167 L HN 0.261 nan 8.230 nan 0.000 0.483 168 K N 2.805 123.082 120.400 -0.205 0.000 2.660 168 K HA 0.395 5.075 4.320 0.601 0.000 0.285 168 K C -2.816 173.732 176.600 -0.085 0.000 0.997 168 K CA -1.386 54.605 56.287 -0.494 0.000 0.861 168 K CB 0.553 32.699 32.500 -0.591 0.000 1.469 168 K HN 0.019 nan 8.250 nan 0.000 0.395 169 P HA -0.161 nan 4.420 nan 0.000 0.218 169 P C 0.292 177.698 177.300 0.177 0.000 1.148 169 P CA 1.343 64.533 63.100 0.150 0.000 0.822 169 P CB 0.155 32.004 31.700 0.247 0.000 0.784 170 E N -0.973 119.291 120.200 0.108 0.000 2.204 170 E HA -0.126 4.585 4.350 0.601 0.000 0.195 170 E C 1.127 177.773 176.600 0.077 0.000 0.990 170 E CA 0.892 57.309 56.400 0.028 0.000 0.821 170 E CB -0.649 28.959 29.700 -0.154 0.000 0.750 170 E HN 0.258 nan 8.360 nan 0.000 0.477 171 N N -0.284 118.469 118.700 0.088 0.000 2.230 171 N HA 0.121 5.222 4.740 0.601 0.000 0.202 171 N C -0.696 174.907 175.510 0.155 0.000 1.119 171 N CA 0.186 53.321 53.050 0.142 0.000 0.851 171 N CB 0.567 39.167 38.487 0.187 0.000 0.990 171 N HN 0.099 nan 8.380 nan 0.000 0.497 172 L N 1.444 122.742 121.223 0.125 0.000 2.316 172 L HA 0.463 5.164 4.340 0.601 0.000 0.280 172 L C -0.419 176.515 176.870 0.106 0.000 1.006 172 L CA -0.479 54.415 54.840 0.089 0.000 0.836 172 L CB 1.499 43.571 42.059 0.022 0.000 1.221 172 L HN -0.224 nan 8.230 nan 0.000 0.418 173 L N 4.026 125.327 121.223 0.130 0.000 2.343 173 L HA 0.520 5.221 4.340 0.601 0.000 0.275 173 L C -0.291 176.643 176.870 0.108 0.000 1.056 173 L CA -0.923 54.008 54.840 0.152 0.000 0.804 173 L CB 1.827 44.014 42.059 0.213 0.000 1.203 173 L HN 0.376 nan 8.230 nan 0.000 0.440 174 I N 1.527 122.163 120.570 0.110 0.000 2.321 174 I HA 0.203 4.734 4.170 0.601 0.000 0.291 174 I C -0.074 176.098 176.117 0.091 0.000 0.998 174 I CA -0.730 60.626 61.300 0.092 0.000 1.227 174 I CB 0.727 38.773 38.000 0.077 0.000 1.368 174 I HN 0.560 nan 8.210 nan 0.000 0.466 175 D N 4.869 125.336 120.400 0.112 0.000 2.451 175 D HA 0.128 5.128 4.640 0.601 0.000 0.259 175 D C 0.587 176.912 176.300 0.042 0.000 1.201 175 D CA -0.371 53.680 54.000 0.085 0.000 1.028 175 D CB 0.721 41.584 40.800 0.107 0.000 1.095 175 D HN 0.454 nan 8.370 nan 0.000 0.539 176 Q N -1.201 118.600 119.800 0.001 0.000 2.291 176 Q HA -0.120 4.581 4.340 0.601 0.000 0.205 176 Q C 1.430 177.388 176.000 -0.070 0.000 0.970 176 Q CA 1.128 56.888 55.803 -0.071 0.000 0.876 176 Q CB -0.114 28.514 28.738 -0.184 0.000 0.935 176 Q HN 0.537 nan 8.270 nan 0.000 0.455 177 Q N -0.932 118.878 119.800 0.016 0.000 2.320 177 Q HA 0.129 4.830 4.340 0.601 0.000 0.201 177 Q C 0.730 176.831 176.000 0.168 0.000 0.910 177 Q CA 0.364 56.222 55.803 0.091 0.000 0.946 177 Q CB 0.742 29.572 28.738 0.153 0.000 1.062 177 Q HN 0.480 nan 8.270 nan 0.000 0.503 178 G N 0.269 109.127 108.800 0.096 0.000 2.148 178 G HA2 -0.306 4.015 3.960 0.601 0.000 0.254 178 G HA3 -0.306 4.015 3.960 0.601 0.000 0.254 178 G C -0.323 174.728 174.900 0.251 0.000 0.981 178 G CA -0.038 45.108 45.100 0.078 0.000 0.670 178 G HN 0.304 nan 8.290 nan 0.000 0.528 179 Y N -0.277 120.169 120.300 0.243 0.000 2.354 179 Y HA 0.636 5.503 4.550 0.528 0.000 0.322 179 Y C 1.093 177.081 175.900 0.147 0.000 1.253 179 Y CA -1.249 56.994 58.100 0.238 0.000 1.272 179 Y CB 0.633 39.227 38.460 0.224 0.000 1.255 179 Y HN 0.023 nan 8.280 nan 0.000 0.500 180 I N 2.617 123.293 120.570 0.176 0.000 2.474 180 I HA 0.127 4.657 4.170 0.601 0.000 0.287 180 I C -0.301 175.938 176.117 0.203 0.000 1.048 180 I CA -0.853 60.489 61.300 0.071 0.000 1.383 180 I CB 0.738 38.680 38.000 -0.096 0.000 1.412 180 I HN 0.476 nan 8.210 nan 0.000 0.531 181 Q N 5.255 125.153 119.800 0.163 0.000 2.330 181 Q HA 0.433 5.134 4.340 0.601 0.000 0.269 181 Q C -0.888 175.212 176.000 0.166 0.000 1.022 181 Q CA -0.743 55.173 55.803 0.188 0.000 0.796 181 Q CB 2.718 31.556 28.738 0.166 0.000 1.271 181 Q HN 0.301 nan 8.270 nan 0.000 0.450 182 V N 2.940 122.966 119.914 0.187 0.000 2.498 182 V HA 0.412 4.893 4.120 0.601 0.000 0.279 182 V C 0.631 176.896 176.094 0.285 0.000 1.048 182 V CA -0.122 62.285 62.300 0.177 0.000 0.967 182 V CB 1.156 33.030 31.823 0.085 0.000 0.988 182 V HN 0.914 nan 8.190 nan 0.000 0.473 183 T N 0.598 115.331 114.554 0.299 0.000 2.942 183 T HA 0.621 5.332 4.350 0.601 0.000 0.289 183 T C -0.550 174.414 174.700 0.439 0.000 1.044 183 T CA -0.579 61.724 62.100 0.338 0.000 1.023 183 T CB 1.709 70.721 68.868 0.241 0.000 1.123 183 T HN 0.697 nan 8.240 nan 0.000 0.512 184 D N -0.109 120.538 120.400 0.412 0.000 4.693 184 D HA -0.160 4.841 4.640 0.601 0.000 0.242 184 D C -0.973 175.588 176.300 0.435 0.000 1.084 184 D CA 0.150 54.342 54.000 0.320 0.000 1.227 184 D CB -1.096 39.787 40.800 0.137 0.000 0.779 184 D HN 0.546 nan 8.370 nan 0.000 0.380 185 F N 1.310 121.353 119.950 0.155 0.000 2.684 185 F HA 0.388 5.259 4.527 0.572 0.000 0.298 185 F C 2.127 177.956 175.800 0.049 0.000 1.120 185 F CA 0.234 58.337 58.000 0.172 0.000 1.332 185 F CB 0.606 39.746 39.000 0.234 0.000 0.986 185 F HN 0.399 nan 8.300 nan 0.000 0.524 186 G N -0.516 108.301 108.800 0.027 0.000 2.470 186 G HA2 -0.238 4.083 3.960 0.601 0.000 0.220 186 G HA3 -0.238 4.083 3.960 0.601 0.000 0.220 186 G C 1.148 175.920 174.900 -0.213 0.000 1.121 186 G CA 0.754 45.795 45.100 -0.098 0.000 0.766 186 G HN 0.269 nan 8.290 nan 0.000 0.553 187 F N 0.899 120.766 119.950 -0.138 0.000 2.682 187 F HA 0.574 5.462 4.527 0.601 0.000 0.308 187 F C 1.415 177.066 175.800 -0.248 0.000 1.093 187 F CA -1.358 56.451 58.000 -0.319 0.000 1.244 187 F CB -0.133 38.676 39.000 -0.318 0.000 1.052 187 F HN 0.124 nan 8.300 nan 0.000 0.573 188 A N 1.420 124.244 122.820 0.006 0.000 2.477 188 A HA 0.441 5.122 4.320 0.601 0.000 0.246 188 A C 0.293 177.966 177.584 0.148 0.000 1.078 188 A CA 0.013 52.075 52.037 0.042 0.000 0.770 188 A CB 0.245 19.312 19.000 0.113 0.000 1.011 188 A HN 0.277 nan 8.150 nan 0.000 0.494 189 K N 1.565 122.033 120.400 0.113 0.000 2.525 189 K HA 0.374 5.055 4.320 0.601 0.000 0.254 189 K C -0.898 175.742 176.600 0.066 0.000 0.934 189 K CA -0.613 55.752 56.287 0.131 0.000 0.802 189 K CB 1.603 34.158 32.500 0.091 0.000 1.295 189 K HN 0.765 nan 8.250 nan 0.000 0.433 190 R N 3.179 123.729 120.500 0.085 0.000 2.196 190 R HA 0.369 5.070 4.340 0.601 0.000 0.340 190 R C -1.458 174.829 176.300 -0.022 0.000 1.043 190 R CA -0.355 55.707 56.100 -0.063 0.000 0.883 190 R CB 1.050 31.167 30.300 -0.305 0.000 1.078 190 R HN 0.327 nan 8.270 nan 0.000 0.462 191 V N 5.000 124.868 119.914 -0.078 0.000 2.655 191 V HA 0.351 4.832 4.120 0.601 0.000 0.301 191 V C -1.394 174.633 176.094 -0.112 0.000 1.082 191 V CA -0.868 61.386 62.300 -0.076 0.000 0.899 191 V CB 1.977 33.738 31.823 -0.104 0.000 1.014 191 V HN 0.747 nan 8.190 nan 0.000 0.429 192 K N 5.215 125.564 120.400 -0.085 0.000 2.227 192 K HA 0.758 5.439 4.320 0.601 0.000 0.280 192 K C 0.569 177.109 176.600 -0.100 0.000 1.041 192 K CA 0.530 56.763 56.287 -0.090 0.000 0.905 192 K CB 1.470 33.934 32.500 -0.060 0.000 1.068 192 K HN 1.443 nan 8.250 nan 0.000 0.470 193 G N 2.437 111.162 108.800 -0.126 0.000 2.527 193 G HA2 -0.262 4.059 3.960 0.601 0.000 0.227 193 G HA3 -0.262 4.059 3.960 0.601 0.000 0.227 193 G C -0.773 173.969 174.900 -0.264 0.000 1.291 193 G CA -0.729 44.280 45.100 -0.152 0.000 0.904 193 G HN 0.585 nan 8.290 nan 0.000 0.577 194 R N -0.242 120.038 120.500 -0.367 0.000 2.500 194 R HA 0.683 5.383 4.340 0.601 0.000 0.277 194 R C 0.044 175.724 176.300 -1.035 0.000 1.026 194 R CA 0.250 55.936 56.100 -0.690 0.000 1.058 194 R CB 1.530 31.364 30.300 -0.777 0.000 1.078 194 R HN 0.682 nan 8.270 nan 0.000 0.509 195 T N 0.447 114.232 114.554 -1.281 0.000 2.865 195 T HA 0.555 5.266 4.350 0.601 0.000 0.294 195 T C -1.343 172.544 174.700 -1.356 0.000 1.119 195 T CA -0.620 60.779 62.100 -1.169 0.000 1.007 195 T CB 0.877 69.374 68.868 -0.620 0.000 1.225 195 T HN 0.438 nan 8.240 nan 0.000 0.515 199 C N 1.763 120.881 119.300 -0.304 0.000 3.307 199 C HA 1.079 5.899 4.460 0.601 0.000 0.333 199 C C 0.356 175.035 174.990 -0.519 0.000 1.291 199 C CA 0.087 58.724 59.018 -0.634 0.000 1.273 199 C CB 1.097 28.037 27.740 -1.334 0.000 1.580 199 C HN 2.353 nan 8.230 nan 0.000 0.481 200 G N 0.912 109.455 108.800 -0.428 0.000 2.260 200 G HA2 0.476 4.797 3.960 0.601 0.000 0.250 200 G HA3 0.476 4.797 3.960 0.601 0.000 0.250 200 G C -0.953 174.018 174.900 0.118 0.000 1.340 200 G CA 0.102 45.164 45.100 -0.062 0.000 1.056 200 G HN 1.443 nan 8.290 nan 0.000 0.471 201 T N 2.279 116.930 114.554 0.162 0.000 2.881 201 T HA 0.604 5.315 4.350 0.601 0.000 0.290 201 T C -1.704 173.165 174.700 0.282 0.000 1.000 201 T CA -0.646 61.583 62.100 0.215 0.000 0.978 201 T CB 2.632 71.619 68.868 0.197 0.000 0.997 201 T HN 0.248 nan 8.240 nan 0.000 0.443 202 P HA -0.169 nan 4.420 nan 0.000 0.217 202 P C 1.206 178.706 177.300 0.333 0.000 1.162 202 P CA 1.285 64.599 63.100 0.357 0.000 0.901 202 P CB 0.250 32.068 31.700 0.198 0.000 0.793 203 E N -2.471 117.917 120.200 0.313 0.000 2.267 203 E HA -0.182 4.528 4.350 0.601 0.000 0.197 203 E C 1.319 178.023 176.600 0.173 0.000 0.998 203 E CA 1.142 57.700 56.400 0.263 0.000 0.830 203 E CB -0.647 29.212 29.700 0.264 0.000 0.751 203 E HN 0.469 nan 8.360 nan 0.000 0.491 204 Y N -0.688 119.779 120.300 0.279 0.000 2.467 204 Y HA 0.246 5.160 4.550 0.606 0.000 0.250 204 Y C 0.168 176.250 175.900 0.302 0.000 1.155 204 Y CA -0.297 57.991 58.100 0.313 0.000 1.249 204 Y CB 0.486 39.093 38.460 0.245 0.000 1.146 204 Y HN -0.121 nan 8.280 nan 0.000 0.524 205 L N 0.929 122.305 121.223 0.255 0.000 2.367 205 L HA 0.358 5.059 4.340 0.601 0.000 0.275 205 L C 0.717 177.421 176.870 -0.277 0.000 1.129 205 L CA -0.725 54.106 54.840 -0.015 0.000 0.839 205 L CB 0.498 42.494 42.059 -0.104 0.000 1.133 205 L HN 0.064 nan 8.230 nan 0.000 0.453 206 A N 5.887 128.338 122.820 -0.616 0.000 2.425 206 A HA 0.301 4.982 4.320 0.601 0.000 0.242 206 A C -1.418 175.618 177.584 -0.914 0.000 1.077 206 A CA -1.067 50.183 52.037 -1.311 0.000 0.781 206 A CB -0.063 18.391 19.000 -0.909 0.000 1.020 206 A HN 0.625 nan 8.150 nan 0.000 0.494 207 P HA -0.162 nan 4.420 nan 0.000 0.216 207 P C 0.801 177.856 177.300 -0.409 0.000 1.150 207 P CA 1.553 64.302 63.100 -0.586 0.000 0.837 207 P CB 0.089 31.484 31.700 -0.507 0.000 0.786 208 E N -0.220 119.747 120.200 -0.389 0.000 2.070 208 E HA -0.179 4.532 4.350 0.601 0.000 0.197 208 E C 2.092 178.542 176.600 -0.250 0.000 1.004 208 E CA 1.148 57.400 56.400 -0.247 0.000 0.805 208 E CB -1.055 28.532 29.700 -0.188 0.000 0.744 208 E HN 0.284 nan 8.360 nan 0.000 0.451 209 I N 0.348 120.664 120.570 -0.423 0.000 2.142 209 I HA -0.258 4.272 4.170 0.601 0.000 0.240 209 I C 2.257 178.182 176.117 -0.320 0.000 1.078 209 I CA 1.098 62.130 61.300 -0.447 0.000 1.343 209 I CB -0.320 37.303 38.000 -0.628 0.000 1.046 209 I HN 0.069 nan 8.210 nan 0.000 0.405 210 I N 0.576 120.916 120.570 -0.383 0.000 2.248 210 I HA -0.297 4.234 4.170 0.601 0.000 0.248 210 I C 2.034 177.998 176.117 -0.255 0.000 1.107 210 I CA 1.565 62.626 61.300 -0.399 0.000 1.373 210 I CB -0.219 37.522 38.000 -0.431 0.000 1.055 210 I HN 0.220 nan 8.210 nan 0.000 0.418 211 L N -0.640 120.464 121.223 -0.199 0.000 2.612 211 L HA 0.111 4.812 4.340 0.601 0.000 0.230 211 L C 1.119 177.949 176.870 -0.067 0.000 1.140 211 L CA -0.002 54.765 54.840 -0.121 0.000 0.896 211 L CB -0.028 41.965 42.059 -0.110 0.000 1.065 211 L HN 0.181 nan 8.230 nan 0.000 0.447 212 S N 0.220 115.886 115.700 -0.057 0.000 3.812 212 S HA -0.105 4.726 4.470 0.601 0.000 0.341 212 S C 0.318 174.973 174.600 0.092 0.000 1.057 212 S CA 0.508 58.721 58.200 0.023 0.000 1.015 212 S CB -0.739 62.463 63.200 0.004 0.000 0.893 212 S HN 0.281 nan 8.310 nan 0.000 0.476 213 K N 0.874 121.324 120.400 0.082 0.000 2.106 213 K HA 0.584 5.265 4.320 0.601 0.000 0.246 213 K C 1.041 177.722 176.600 0.134 0.000 0.987 213 K CA 0.043 56.396 56.287 0.112 0.000 0.904 213 K CB 0.257 32.778 32.500 0.035 0.000 1.071 213 K HN 0.315 nan 8.250 nan 0.000 0.453 214 G N 0.816 109.643 108.800 0.044 0.000 2.491 214 G HA2 0.278 4.599 3.960 0.601 0.000 0.238 214 G HA3 0.278 4.599 3.960 0.601 0.000 0.238 214 G C -0.644 174.079 174.900 -0.296 0.000 1.277 214 G CA 0.116 44.893 45.100 -0.539 0.000 0.851 214 G HN 0.557 nan 8.290 nan 0.000 0.573 215 Y N 0.042 120.068 120.300 -0.456 0.000 2.677 215 Y HA 0.757 5.667 4.550 0.599 0.000 0.334 215 Y C -0.349 175.363 175.900 -0.313 0.000 1.154 215 Y CA -1.491 56.427 58.100 -0.303 0.000 1.070 215 Y CB 1.436 39.748 38.460 -0.247 0.000 1.294 215 Y HN 0.687 nan 8.280 nan 0.000 0.475 216 N N -1.085 117.609 118.700 -0.010 0.000 3.387 216 N HA 0.303 5.404 4.740 0.601 0.000 0.322 216 N C -0.405 175.065 175.510 -0.067 0.000 1.588 216 N CA -1.015 51.964 53.050 -0.120 0.000 0.778 216 N CB 0.760 39.158 38.487 -0.149 0.000 1.883 216 N HN 0.633 nan 8.380 nan 0.000 0.628 217 K N -0.629 119.646 120.400 -0.208 0.000 2.362 217 K HA -0.029 4.652 4.320 0.601 0.000 0.202 217 K C 1.504 177.981 176.600 -0.204 0.000 1.045 217 K CA 1.398 57.436 56.287 -0.416 0.000 0.936 217 K CB -0.488 31.496 32.500 -0.861 0.000 0.747 217 K HN 0.560 nan 8.250 nan 0.000 0.467 218 A N 1.119 123.962 122.820 0.039 0.000 2.070 218 A HA -0.123 4.558 4.320 0.601 0.000 0.220 218 A C 2.274 179.977 177.584 0.198 0.000 1.159 218 A CA 1.544 53.728 52.037 0.245 0.000 0.656 218 A CB -0.726 18.395 19.000 0.203 0.000 0.800 218 A HN 0.241 nan 8.150 nan 0.000 0.453 219 V N -2.308 117.634 119.914 0.045 0.000 2.626 219 V HA -0.181 4.299 4.120 0.601 0.000 0.252 219 V C 1.652 177.782 176.094 0.061 0.000 1.067 219 V CA 2.317 64.613 62.300 -0.005 0.000 1.081 219 V CB -0.717 30.973 31.823 -0.221 0.000 0.686 219 V HN 0.368 nan 8.190 nan 0.000 0.468 220 D N 0.021 120.360 120.400 -0.101 0.000 2.144 220 D HA -0.115 4.886 4.640 0.601 0.000 0.200 220 D C 1.806 178.113 176.300 0.011 0.000 0.978 220 D CA 1.769 55.605 54.000 -0.273 0.000 0.833 220 D CB -0.308 39.917 40.800 -0.958 0.000 0.961 220 D HN 0.736 nan 8.370 nan 0.000 0.470 221 W N 0.455 121.940 121.300 0.308 0.000 2.436 221 W HA -0.066 4.955 4.660 0.602 0.000 0.284 221 W C 2.346 179.091 176.519 0.377 0.000 1.225 221 W CA -0.279 57.298 57.345 0.386 0.000 1.271 221 W CB -0.397 29.258 29.460 0.325 0.000 1.114 221 W HN 0.074 nan 8.180 nan 0.000 0.559 222 W N 1.520 123.038 121.300 0.364 0.000 2.358 222 W HA -0.200 4.819 4.660 0.599 0.000 0.303 222 W C 2.011 178.694 176.519 0.273 0.000 1.208 222 W CA 2.399 59.901 57.345 0.261 0.000 1.274 222 W CB -0.924 28.629 29.460 0.156 0.000 1.138 222 W HN -0.088 nan 8.180 nan 0.000 0.515 223 A N 1.157 124.330 122.820 0.589 0.000 1.933 223 A HA -0.229 4.451 4.320 0.601 0.000 0.218 223 A C 2.017 179.901 177.584 0.500 0.000 1.175 223 A CA 1.858 54.241 52.037 0.578 0.000 0.628 223 A CB -1.229 18.099 19.000 0.548 0.000 0.814 223 A HN 0.347 nan 8.150 nan 0.000 0.444 224 L N 0.247 121.768 121.223 0.497 0.000 2.042 224 L HA -0.077 4.623 4.340 0.601 0.000 0.210 224 L C 2.360 179.404 176.870 0.290 0.000 1.076 224 L CA 2.369 57.468 54.840 0.432 0.000 0.749 224 L CB -1.040 41.351 42.059 0.552 0.000 0.893 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 G N -1.107 107.803 108.800 0.184 0.000 2.440 225 G HA2 -0.213 4.107 3.960 0.601 0.000 0.218 225 G HA3 -0.213 4.107 3.960 0.601 0.000 0.218 225 G C 1.502 176.383 174.900 -0.031 0.000 1.154 225 G CA 1.147 46.248 45.100 0.002 0.000 0.767 225 G HN 0.355 nan 8.290 nan 0.000 0.552 226 V N 0.687 120.552 119.914 -0.082 0.000 2.295 226 V HA -0.128 4.352 4.120 0.601 0.000 0.246 226 V C 2.670 178.800 176.094 0.060 0.000 1.049 226 V CA 1.632 63.828 62.300 -0.173 0.000 1.024 226 V CB -0.534 31.008 31.823 -0.470 0.000 0.648 226 V HN 0.350 nan 8.190 nan 0.000 0.447 227 L N -0.141 121.287 121.223 0.342 0.000 2.017 227 L HA -0.137 4.563 4.340 0.601 0.000 0.208 227 L C 2.196 179.219 176.870 0.256 0.000 1.073 227 L CA 1.892 56.987 54.840 0.425 0.000 0.745 227 L CB -0.400 41.908 42.059 0.416 0.000 0.894 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.760 118.923 120.570 0.189 0.000 2.142 228 I HA -0.345 4.185 4.170 0.601 0.000 0.240 228 I C 2.384 178.512 176.117 0.019 0.000 1.078 228 I CA 1.672 63.020 61.300 0.080 0.000 1.343 228 I CB -0.561 37.404 38.000 -0.058 0.000 1.046 228 I HN 0.326 nan 8.210 nan 0.000 0.405 229 Y N 1.670 121.932 120.300 -0.063 0.000 2.114 229 Y HA -0.354 4.555 4.550 0.598 0.000 0.282 229 Y C 2.603 178.514 175.900 0.019 0.000 1.165 229 Y CA 2.285 60.401 58.100 0.027 0.000 1.148 229 Y CB -0.358 38.109 38.460 0.011 0.000 0.972 229 Y HN 0.201 nan 8.280 nan 0.000 0.504 230 E N -0.550 119.822 120.200 0.286 0.000 2.072 230 E HA -0.224 4.487 4.350 0.601 0.000 0.191 230 E C 2.210 178.803 176.600 -0.012 0.000 0.985 230 E CA 1.482 57.976 56.400 0.157 0.000 0.801 230 E CB -0.202 29.617 29.700 0.197 0.000 0.750 230 E HN 0.549 nan 8.360 nan 0.000 0.452 231 M N 0.076 119.681 119.600 0.008 0.000 2.086 231 M HA -0.160 4.681 4.480 0.601 0.000 0.261 231 M C 2.411 178.642 176.300 -0.115 0.000 1.067 231 M CA 1.699 56.937 55.300 -0.102 0.000 1.116 231 M CB -0.140 32.571 32.600 0.183 0.000 1.348 231 M HN 0.201 nan 8.290 nan 0.000 0.407 232 A N -0.408 122.374 122.820 -0.064 0.000 1.970 232 A HA 0.202 4.883 4.320 0.601 0.000 0.216 232 A C 2.220 179.878 177.584 0.123 0.000 1.170 232 A CA 1.441 53.441 52.037 -0.062 0.000 0.645 232 A CB -0.500 18.235 19.000 -0.443 0.000 0.816 232 A HN 0.476 nan 8.150 nan 0.000 0.447 233 A N -2.230 120.588 122.820 -0.002 0.000 1.956 233 A HA 0.427 5.108 4.320 0.601 0.000 0.212 233 A C 1.954 179.319 177.584 -0.364 0.000 1.188 233 A CA 1.375 53.265 52.037 -0.246 0.000 0.675 233 A CB -0.494 17.967 19.000 -0.899 0.000 0.845 233 A HN 1.746 nan 8.150 nan 0.000 0.455 234 G N -2.408 106.216 108.800 -0.293 0.000 2.194 234 G HA2 -0.239 4.082 3.960 0.601 0.000 0.236 234 G HA3 -0.239 4.082 3.960 0.601 0.000 0.236 234 G C 0.086 174.933 174.900 -0.089 0.000 0.987 234 G CA 0.626 45.606 45.100 -0.199 0.000 0.635 234 G HN 1.507 nan 8.290 nan 0.000 0.520 235 Y N -1.589 118.721 120.300 0.017 0.000 2.588 235 Y HA 0.826 5.738 4.550 0.603 0.000 0.343 235 Y C -2.880 173.120 175.900 0.167 0.000 1.065 235 Y CA -3.164 54.925 58.100 -0.019 0.000 1.038 235 Y CB 0.660 39.018 38.460 -0.171 0.000 1.297 235 Y HN 0.063 nan 8.280 nan 0.000 0.467 236 P HA 0.222 nan 4.420 nan 0.000 0.276 236 P C -2.228 175.062 177.300 -0.016 0.000 1.252 236 P CA -1.884 61.291 63.100 0.125 0.000 0.802 236 P CB 1.007 32.758 31.700 0.086 0.000 1.035 237 P HA -0.005 nan 4.420 nan 0.000 0.221 237 P C -0.372 176.294 177.300 -1.056 0.000 1.150 237 P CA 1.382 63.573 63.100 -1.514 0.000 0.800 237 P CB 0.060 30.504 31.700 -2.094 0.000 0.787 238 F N 1.088 120.956 119.950 -0.137 0.000 2.610 238 F HA 0.415 5.302 4.527 0.599 0.000 0.355 238 F C -0.076 175.766 175.800 0.071 0.000 1.140 238 F CA -1.345 56.609 58.000 -0.077 0.000 1.037 238 F CB 0.794 39.770 39.000 -0.040 0.000 1.287 238 F HN -0.208 nan 8.300 nan 0.000 0.457 239 F N 0.837 120.831 119.950 0.072 0.000 2.613 239 F HA 1.027 5.915 4.527 0.601 0.000 0.314 239 F C -0.785 175.023 175.800 0.014 0.000 1.075 239 F CA -1.409 56.619 58.000 0.046 0.000 0.945 239 F CB 1.589 40.614 39.000 0.042 0.000 1.310 239 F HN 0.602 nan 8.300 nan 0.000 0.467 240 A N 1.505 124.442 122.820 0.195 0.000 2.511 240 A HA 0.453 5.134 4.320 0.601 0.000 0.293 240 A C -0.658 176.994 177.584 0.113 0.000 1.098 240 A CA -0.507 51.574 52.037 0.073 0.000 0.643 240 A CB 0.563 19.539 19.000 -0.039 0.000 1.302 240 A HN 0.704 nan 8.150 nan 0.000 0.446 241 D N 0.096 120.530 120.400 0.058 0.000 2.249 241 D HA 0.073 5.074 4.640 0.601 0.000 0.205 241 D C -0.119 176.192 176.300 0.018 0.000 0.962 241 D CA 1.270 55.299 54.000 0.050 0.000 0.860 241 D CB 0.352 41.173 40.800 0.035 0.000 0.955 241 D HN 0.363 nan 8.370 nan 0.000 0.505 242 Q N -0.495 119.295 119.800 -0.017 0.000 2.365 242 Q HA 0.272 4.972 4.340 0.601 0.000 0.269 242 Q C -1.889 174.029 176.000 -0.137 0.000 1.061 242 Q CA -1.940 53.831 55.803 -0.054 0.000 0.816 242 Q CB 2.055 30.764 28.738 -0.049 0.000 1.325 242 Q HN -0.150 nan 8.270 nan 0.000 0.446 243 P HA -0.132 nan 4.420 nan 0.000 0.216 243 P C 1.390 178.181 177.300 -0.847 0.000 1.153 243 P CA 1.030 63.835 63.100 -0.492 0.000 0.858 243 P CB 0.236 31.722 31.700 -0.356 0.000 0.789 244 I N -0.546 119.759 120.570 -0.441 0.000 2.248 244 I HA -0.350 4.180 4.170 0.601 0.000 0.248 244 I C 2.028 178.033 176.117 -0.186 0.000 1.107 244 I CA 1.776 62.934 61.300 -0.237 0.000 1.373 244 I CB -0.212 37.756 38.000 -0.052 0.000 1.055 244 I HN -0.022 nan 8.210 nan 0.000 0.418 245 Q N 0.326 120.024 119.800 -0.169 0.000 2.172 245 Q HA -0.137 4.563 4.340 0.601 0.000 0.200 245 Q C 2.229 178.160 176.000 -0.115 0.000 0.964 245 Q CA 1.594 57.332 55.803 -0.109 0.000 0.855 245 Q CB -0.104 28.584 28.738 -0.083 0.000 0.918 245 Q HN 0.578 nan 8.270 nan 0.000 0.444 246 I N -0.131 120.328 120.570 -0.185 0.000 2.202 246 I HA -0.271 4.259 4.170 0.601 0.000 0.242 246 I C 1.759 177.842 176.117 -0.056 0.000 1.091 246 I CA 1.088 62.320 61.300 -0.112 0.000 1.368 246 I CB -0.331 37.597 38.000 -0.121 0.000 1.058 246 I HN 0.161 nan 8.210 nan 0.000 0.410 247 Y N 1.378 121.650 120.300 -0.046 0.000 2.181 247 Y HA -0.210 4.700 4.550 0.600 0.000 0.288 247 Y C 2.521 178.352 175.900 -0.116 0.000 1.146 247 Y CA 0.722 58.766 58.100 -0.094 0.000 1.164 247 Y CB -1.229 37.185 38.460 -0.076 0.000 0.982 247 Y HN 0.253 nan 8.280 nan 0.000 0.515 248 E N 0.389 120.618 120.200 0.049 0.000 2.097 248 E HA -0.231 4.480 4.350 0.601 0.000 0.196 248 E C 2.066 178.640 176.600 -0.043 0.000 1.000 248 E CA 1.634 58.031 56.400 -0.005 0.000 0.804 248 E CB -0.213 29.477 29.700 -0.016 0.000 0.740 248 E HN 0.477 nan 8.360 nan 0.000 0.454 249 K N 0.389 120.760 120.400 -0.050 0.000 2.057 249 K HA -0.104 4.577 4.320 0.601 0.000 0.206 249 K C 2.180 178.638 176.600 -0.236 0.000 1.050 249 K CA 1.020 57.281 56.287 -0.045 0.000 0.935 249 K CB -0.110 32.426 32.500 0.060 0.000 0.715 249 K HN 0.133 nan 8.250 nan 0.000 0.439 250 I N 1.069 121.373 120.570 -0.444 0.000 2.226 250 I HA -0.249 4.282 4.170 0.601 0.000 0.245 250 I C 2.338 178.226 176.117 -0.383 0.000 1.100 250 I CA 1.048 61.873 61.300 -0.792 0.000 1.374 250 I CB -0.384 37.312 38.000 -0.507 0.000 1.057 250 I HN 0.011 nan 8.210 nan 0.000 0.413 251 V N -1.688 118.091 119.914 -0.225 0.000 2.453 251 V HA -0.165 4.316 4.120 0.601 0.000 0.247 251 V C 2.591 178.631 176.094 -0.090 0.000 1.048 251 V CA 1.678 63.885 62.300 -0.155 0.000 1.049 251 V CB -1.061 30.692 31.823 -0.116 0.000 0.672 251 V HN 0.515 nan 8.190 nan 0.000 0.457 252 S N 1.613 117.272 115.700 -0.069 0.000 2.348 252 S HA 0.057 4.888 4.470 0.601 0.000 0.221 252 S C 2.107 176.714 174.600 0.012 0.000 1.033 252 S CA 2.383 60.570 58.200 -0.023 0.000 1.010 252 S CB -1.015 62.178 63.200 -0.012 0.000 0.891 252 S HN 2.009 nan 8.310 nan 0.000 0.442 253 G N 1.089 109.897 108.800 0.013 0.000 2.184 253 G HA2 -0.279 4.041 3.960 0.601 0.000 0.264 253 G HA3 -0.279 4.041 3.960 0.601 0.000 0.264 253 G C -0.007 175.036 174.900 0.239 0.000 0.975 253 G CA 0.393 45.579 45.100 0.143 0.000 0.642 253 G HN 0.699 nan 8.290 nan 0.000 0.536 254 K N 0.495 120.979 120.400 0.140 0.000 2.453 254 K HA 0.340 5.021 4.320 0.601 0.000 0.280 254 K C 0.286 176.914 176.600 0.046 0.000 1.045 254 K CA 0.177 56.502 56.287 0.063 0.000 1.059 254 K CB 1.085 33.594 32.500 0.016 0.000 0.901 254 K HN 0.122 nan 8.250 nan 0.000 0.475 255 V N 4.622 124.454 119.914 -0.136 0.000 2.581 255 V HA 0.370 4.850 4.120 0.601 0.000 0.303 255 V C 0.017 175.771 176.094 -0.567 0.000 1.041 255 V CA -0.995 61.032 62.300 -0.455 0.000 0.907 255 V CB 1.687 33.110 31.823 -0.666 0.000 0.994 255 V HN 0.657 nan 8.190 nan 0.000 0.442 256 R N 2.914 123.094 120.500 -0.533 0.000 2.445 256 R HA 0.575 5.275 4.340 0.601 0.000 0.308 256 R C -1.399 174.628 176.300 -0.456 0.000 0.961 256 R CA -0.417 55.429 56.100 -0.424 0.000 0.862 256 R CB 1.692 31.870 30.300 -0.204 0.000 1.144 256 R HN 0.504 nan 8.270 nan 0.000 0.447 257 F N 2.540 122.410 119.950 -0.133 0.000 2.421 257 F HA 0.405 5.292 4.527 0.600 0.000 0.337 257 F C -1.445 174.013 175.800 -0.570 0.000 1.105 257 F CA -2.620 55.126 58.000 -0.422 0.000 1.049 257 F CB 0.450 39.268 39.000 -0.303 0.000 1.139 257 F HN 0.231 nan 8.300 nan 0.000 0.479 258 P HA 0.004 nan 4.420 nan 0.000 0.265 258 P C 0.626 177.634 177.300 -0.486 0.000 1.187 258 P CA 0.215 62.907 63.100 -0.680 0.000 0.766 258 P CB 0.569 31.560 31.700 -1.181 0.000 0.820 259 S N 1.542 117.115 115.700 -0.211 0.000 2.419 259 S HA -0.247 4.583 4.470 0.601 0.000 0.235 259 S C 1.528 176.123 174.600 -0.009 0.000 1.019 259 S CA 1.526 59.684 58.200 -0.069 0.000 0.982 259 S CB -1.317 61.882 63.200 -0.001 0.000 0.789 259 S HN 0.729 nan 8.310 nan 0.000 0.490 260 H N -0.424 118.667 119.070 0.035 0.000 2.559 260 H HA 0.308 5.224 4.556 0.600 0.000 0.273 260 H C -0.070 175.386 175.328 0.213 0.000 1.000 260 H CA -0.258 55.849 56.048 0.098 0.000 1.195 260 H CB -0.662 29.152 29.762 0.087 0.000 1.368 260 H HN 0.270 nan 8.280 nan 0.000 0.592 261 F N 2.964 122.741 119.950 -0.288 0.000 2.543 261 F HA 0.110 4.999 4.527 0.604 0.000 0.375 261 F C 1.038 176.758 175.800 -0.133 0.000 1.075 261 F CA -0.774 57.090 58.000 -0.225 0.000 1.225 261 F CB 0.165 38.952 39.000 -0.354 0.000 1.099 261 F HN 0.311 nan 8.300 nan 0.000 0.561 262 S N 1.821 117.551 115.700 0.049 0.000 2.569 262 S HA 0.009 4.839 4.470 0.601 0.000 0.274 262 S C 1.315 175.897 174.600 -0.031 0.000 1.353 262 S CA -0.181 58.036 58.200 0.028 0.000 1.023 262 S CB 0.779 64.022 63.200 0.072 0.000 0.876 262 S HN 0.576 nan 8.310 nan 0.000 0.540 263 S N 1.461 117.157 115.700 -0.006 0.000 2.370 263 S HA -0.124 4.706 4.470 0.601 0.000 0.226 263 S C 1.423 176.000 174.600 -0.038 0.000 1.033 263 S CA 1.530 59.714 58.200 -0.027 0.000 1.011 263 S CB -0.657 62.544 63.200 0.002 0.000 0.852 263 S HN 0.818 nan 8.310 nan 0.000 0.457 264 D N 1.023 121.442 120.400 0.033 0.000 2.144 264 D HA -0.054 4.947 4.640 0.601 0.000 0.199 264 D C 1.908 178.181 176.300 -0.045 0.000 0.984 264 D CA 0.537 54.614 54.000 0.128 0.000 0.834 264 D CB -0.435 40.529 40.800 0.273 0.000 0.955 264 D HN 0.217 nan 8.370 nan 0.000 0.465 265 L N 1.560 122.599 121.223 -0.306 0.000 1.994 265 L HA -0.146 4.555 4.340 0.601 0.000 0.208 265 L C 1.887 178.333 176.870 -0.708 0.000 1.071 265 L CA 1.828 56.144 54.840 -0.872 0.000 0.745 265 L CB -0.482 41.014 42.059 -0.939 0.000 0.892 265 L HN -0.152 nan 8.230 nan 0.000 0.431 266 K N -0.674 119.375 120.400 -0.586 0.000 2.152 266 K HA -0.232 4.449 4.320 0.601 0.000 0.206 266 K C 1.816 178.092 176.600 -0.540 0.000 1.048 266 K CA 1.725 57.498 56.287 -0.857 0.000 0.933 266 K CB -0.253 31.804 32.500 -0.739 0.000 0.721 266 K HN 0.518 nan 8.250 nan 0.000 0.447 267 D N 0.533 120.765 120.400 -0.280 0.000 2.162 267 D HA -0.128 4.872 4.640 0.601 0.000 0.203 267 D C 1.837 178.011 176.300 -0.209 0.000 0.967 267 D CA 0.319 54.250 54.000 -0.115 0.000 0.840 267 D CB 0.116 40.962 40.800 0.077 0.000 0.972 267 D HN -0.025 nan 8.370 nan 0.000 0.482 268 L N 0.410 121.384 121.223 -0.414 0.000 2.012 268 L HA -0.097 4.603 4.340 0.601 0.000 0.210 268 L C 1.972 178.565 176.870 -0.462 0.000 1.073 268 L CA 1.687 56.098 54.840 -0.715 0.000 0.748 268 L CB -0.637 40.939 42.059 -0.806 0.000 0.891 268 L HN 0.214 nan 8.230 nan 0.000 0.431 269 L N -1.103 119.878 121.223 -0.403 0.000 2.156 269 L HA -0.131 4.569 4.340 0.601 0.000 0.208 269 L C 2.714 179.539 176.870 -0.075 0.000 1.095 269 L CA 0.917 55.637 54.840 -0.200 0.000 0.770 269 L CB -0.460 41.559 42.059 -0.066 0.000 0.914 269 L HN 0.224 nan 8.230 nan 0.000 0.439 270 R N 0.188 120.641 120.500 -0.079 0.000 2.120 270 R HA -0.141 4.560 4.340 0.601 0.000 0.234 270 R C 1.751 177.982 176.300 -0.114 0.000 1.123 270 R CA 1.630 57.733 56.100 0.004 0.000 0.975 270 R CB -0.300 30.011 30.300 0.018 0.000 0.866 270 R HN 0.466 nan 8.270 nan 0.000 0.446 271 N N -0.299 118.212 118.700 -0.315 0.000 2.415 271 N HA 0.022 5.122 4.740 0.601 0.000 0.176 271 N C 1.414 176.754 175.510 -0.284 0.000 1.042 271 N CA 0.404 53.139 53.050 -0.524 0.000 0.902 271 N CB 0.256 37.853 38.487 -1.484 0.000 0.986 271 N HN 0.092 nan 8.380 nan 0.000 0.447 272 L N 0.027 121.146 121.223 -0.174 0.000 2.102 272 L HA 0.094 4.794 4.340 0.601 0.000 0.202 272 L C 0.599 177.461 176.870 -0.015 0.000 1.076 272 L CA 0.645 55.492 54.840 0.012 0.000 0.761 272 L CB -0.118 41.957 42.059 0.027 0.000 0.921 272 L HN 0.125 nan 8.230 nan 0.000 0.444 273 L N 1.309 122.408 121.223 -0.206 0.000 2.873 273 L HA 0.100 4.801 4.340 0.601 0.000 0.236 273 L C -0.045 176.824 176.870 -0.002 0.000 1.375 273 L CA -0.209 54.304 54.840 -0.544 0.000 1.239 273 L CB -0.424 41.303 42.059 -0.554 0.000 1.603 273 L HN 0.182 nan 8.230 nan 0.000 0.430 274 Q N -0.005 119.969 119.800 0.289 0.000 2.372 274 Q HA 0.131 4.831 4.340 0.601 0.000 0.259 274 Q C 0.549 176.801 176.000 0.421 0.000 0.993 274 Q CA -0.063 55.919 55.803 0.300 0.000 0.854 274 Q CB 1.866 30.711 28.738 0.178 0.000 1.231 274 Q HN 0.143 nan 8.270 nan 0.000 0.462 275 V N 3.337 123.461 119.914 0.351 0.000 2.469 275 V HA -0.117 4.364 4.120 0.601 0.000 0.251 275 V C 0.296 176.446 176.094 0.093 0.000 1.064 275 V CA 2.094 64.492 62.300 0.162 0.000 1.066 275 V CB -0.090 31.782 31.823 0.082 0.000 0.667 275 V HN 0.916 nan 8.190 nan 0.000 0.461 276 D N -0.067 120.401 120.400 0.112 0.000 2.344 276 D HA 0.095 5.095 4.640 0.601 0.000 0.253 276 D C 1.123 177.483 176.300 0.101 0.000 1.255 276 D CA 0.151 54.202 54.000 0.084 0.000 0.894 276 D CB 1.074 41.922 40.800 0.080 0.000 1.067 276 D HN 0.356 nan 8.370 nan 0.000 0.492 277 L N 2.914 124.183 121.223 0.077 0.000 2.191 277 L HA -0.167 4.534 4.340 0.601 0.000 0.212 277 L C 2.565 179.487 176.870 0.088 0.000 1.103 277 L CA 1.392 56.283 54.840 0.086 0.000 0.769 277 L CB -0.488 41.602 42.059 0.053 0.000 0.908 277 L HN 0.501 nan 8.230 nan 0.000 0.438 278 T N -2.793 111.805 114.554 0.073 0.000 2.962 278 T HA -0.149 4.561 4.350 0.601 0.000 0.270 278 T C 1.623 176.380 174.700 0.095 0.000 1.088 278 T CA 0.981 63.122 62.100 0.069 0.000 1.127 278 T CB -0.039 68.861 68.868 0.054 0.000 0.883 278 T HN 0.368 nan 8.240 nan 0.000 0.493 279 K N -0.117 120.354 120.400 0.119 0.000 2.367 279 K HA 0.250 4.931 4.320 0.601 0.000 0.195 279 K C 1.056 177.787 176.600 0.218 0.000 1.060 279 K CA -0.437 55.944 56.287 0.157 0.000 1.022 279 K CB 0.502 33.078 32.500 0.126 0.000 0.894 279 K HN 0.199 nan 8.250 nan 0.000 0.540 280 R N 1.750 122.374 120.500 0.206 0.000 2.421 280 R HA 0.025 4.726 4.340 0.601 0.000 0.305 280 R C -0.636 175.862 176.300 0.331 0.000 1.039 280 R CA -0.247 56.005 56.100 0.253 0.000 1.003 280 R CB 0.167 30.629 30.300 0.270 0.000 0.959 280 R HN -0.198 nan 8.270 nan 0.000 0.427 281 F N 2.725 122.703 119.950 0.047 0.000 2.602 281 F HA 0.124 5.010 4.527 0.598 0.000 0.367 281 F C 1.788 177.468 175.800 -0.200 0.000 1.126 281 F CA 1.272 59.239 58.000 -0.054 0.000 1.321 281 F CB 0.840 39.812 39.000 -0.048 0.000 1.094 281 F HN 0.870 nan 8.300 nan 0.000 0.594 282 G N 2.346 110.969 108.800 -0.294 0.000 2.308 282 G HA2 -0.362 3.959 3.960 0.601 0.000 0.221 282 G HA3 -0.362 3.959 3.960 0.601 0.000 0.221 282 G C 1.191 175.947 174.900 -0.240 0.000 1.032 282 G CA 0.389 45.015 45.100 -0.790 0.000 0.623 282 G HN 0.599 nan 8.290 nan 0.000 0.506 283 N N 0.296 118.984 118.700 -0.020 0.000 2.392 283 N HA 0.290 5.391 4.740 0.601 0.000 0.177 283 N C 1.184 176.705 175.510 0.018 0.000 1.066 283 N CA 0.226 53.317 53.050 0.068 0.000 0.895 283 N CB -0.062 38.500 38.487 0.126 0.000 0.988 283 N HN 0.581 nan 8.380 nan 0.000 0.457 284 L N 0.578 121.787 121.223 -0.022 0.000 2.479 284 L HA 0.184 4.885 4.340 0.601 0.000 0.249 284 L C 1.865 178.705 176.870 -0.050 0.000 1.178 284 L CA -0.471 54.354 54.840 -0.026 0.000 0.811 284 L CB 0.387 42.423 42.059 -0.040 0.000 1.187 284 L HN 0.024 nan 8.230 nan 0.000 0.480 285 K N 0.782 121.159 120.400 -0.039 0.000 2.107 285 K HA -0.282 4.399 4.320 0.601 0.000 0.211 285 K C 1.384 177.946 176.600 -0.064 0.000 1.049 285 K CA 2.327 58.590 56.287 -0.041 0.000 0.927 285 K CB -0.077 32.404 32.500 -0.031 0.000 0.714 285 K HN 0.566 nan 8.250 nan 0.000 0.452 286 N N 0.065 118.706 118.700 -0.098 0.000 2.383 286 N HA 0.039 5.140 4.740 0.601 0.000 0.192 286 N C 0.446 175.863 175.510 -0.155 0.000 1.141 286 N CA 0.879 53.856 53.050 -0.122 0.000 0.851 286 N CB 0.294 38.694 38.487 -0.145 0.000 0.976 286 N HN 0.499 nan 8.380 nan 0.000 0.465 287 G N 0.220 108.931 108.800 -0.148 0.000 2.596 287 G HA2 -0.361 3.959 3.960 0.601 0.000 0.295 287 G HA3 -0.361 3.959 3.960 0.601 0.000 0.295 287 G C 0.983 175.720 174.900 -0.270 0.000 1.240 287 G CA 0.327 45.336 45.100 -0.152 0.000 0.985 287 G HN 0.402 nan 8.290 nan 0.000 0.555 288 V N 1.598 121.362 119.914 -0.249 0.000 2.667 288 V HA -0.078 4.403 4.120 0.601 0.000 0.252 288 V C 2.535 178.414 176.094 -0.359 0.000 1.065 288 V CA 2.662 64.736 62.300 -0.377 0.000 1.083 288 V CB -0.665 31.026 31.823 -0.219 0.000 0.692 288 V HN 0.633 nan 8.190 nan 0.000 0.468 289 N N 0.606 119.140 118.700 -0.277 0.000 2.205 289 N HA -0.172 4.928 4.740 0.601 0.000 0.186 289 N C 1.433 176.805 175.510 -0.231 0.000 1.015 289 N CA 1.740 54.644 53.050 -0.243 0.000 0.862 289 N CB -0.392 37.990 38.487 -0.176 0.000 0.986 289 N HN 0.541 nan 8.380 nan 0.000 0.429 290 D N 1.088 121.289 120.400 -0.332 0.000 2.149 290 D HA -0.127 4.873 4.640 0.601 0.000 0.194 290 D C 2.066 178.191 176.300 -0.291 0.000 1.001 290 D CA 0.754 54.446 54.000 -0.514 0.000 0.849 290 D CB -0.194 39.999 40.800 -1.011 0.000 0.939 290 D HN 0.351 nan 8.370 nan 0.000 0.449 291 I N 0.353 120.804 120.570 -0.197 0.000 2.235 291 I HA -0.184 4.346 4.170 0.601 0.000 0.241 291 I C 2.281 178.494 176.117 0.161 0.000 1.085 291 I CA 0.836 62.192 61.300 0.093 0.000 1.378 291 I CB -0.105 37.851 38.000 -0.074 0.000 1.076 291 I HN -0.135 nan 8.210 nan 0.000 0.415 292 K N 0.750 121.053 120.400 -0.163 0.000 2.152 292 K HA -0.143 4.537 4.320 0.601 0.000 0.206 292 K C 1.235 177.963 176.600 0.212 0.000 1.048 292 K CA 1.273 57.412 56.287 -0.246 0.000 0.933 292 K CB -0.112 31.946 32.500 -0.736 0.000 0.721 292 K HN 0.283 nan 8.250 nan 0.000 0.447 293 N N -0.179 118.616 118.700 0.158 0.000 2.230 293 N HA -0.062 5.038 4.740 0.601 0.000 0.202 293 N C -0.094 175.578 175.510 0.269 0.000 1.119 293 N CA 0.121 53.287 53.050 0.194 0.000 0.851 293 N CB 0.108 38.635 38.487 0.066 0.000 0.990 293 N HN 0.237 nan 8.380 nan 0.000 0.497 294 H N 1.396 120.658 119.070 0.321 0.000 2.771 294 H HA 0.042 4.959 4.556 0.602 0.000 0.364 294 H C 0.750 176.274 175.328 0.326 0.000 1.133 294 H CA 0.679 56.942 56.048 0.358 0.000 1.423 294 H CB 1.342 31.397 29.762 0.490 0.000 1.425 294 H HN -0.183 nan 8.280 nan 0.000 0.606 295 K N 2.945 123.317 120.400 -0.046 0.000 2.063 295 K HA -0.186 4.495 4.320 0.601 0.000 0.208 295 K C 1.917 178.661 176.600 0.240 0.000 1.048 295 K CA 1.623 57.950 56.287 0.067 0.000 0.928 295 K CB -0.342 32.124 32.500 -0.056 0.000 0.713 295 K HN 0.600 nan 8.250 nan 0.000 0.442 296 W N -0.158 121.295 121.300 0.256 0.000 2.331 296 W HA -0.164 4.852 4.660 0.594 0.000 0.291 296 W C 0.653 177.092 176.519 -0.134 0.000 1.214 296 W CA 1.367 58.709 57.345 -0.006 0.000 1.228 296 W CB -0.087 29.271 29.460 -0.170 0.000 1.135 296 W HN -0.018 nan 8.180 nan 0.000 0.537 297 F N -0.163 119.934 119.950 0.245 0.000 2.645 297 F HA 0.297 5.183 4.527 0.599 0.000 0.300 297 F C 1.983 177.789 175.800 0.009 0.000 1.115 297 F CA 0.359 58.394 58.000 0.058 0.000 1.355 297 F CB -0.972 38.243 39.000 0.357 0.000 1.026 297 F HN -0.076 nan 8.300 nan 0.000 0.536 298 A N -0.014 122.885 122.820 0.131 0.000 1.933 298 A HA -0.205 4.475 4.320 0.601 0.000 0.218 298 A C 2.327 179.919 177.584 0.013 0.000 1.175 298 A CA 2.282 54.373 52.037 0.090 0.000 0.628 298 A CB -1.147 17.881 19.000 0.046 0.000 0.814 298 A HN 0.380 nan 8.150 nan 0.000 0.444 299 T N -3.043 111.470 114.554 -0.068 0.000 3.118 299 T HA 0.069 4.780 4.350 0.601 0.000 0.260 299 T C 0.667 175.277 174.700 -0.151 0.000 1.139 299 T CA 0.910 62.944 62.100 -0.111 0.000 1.085 299 T CB -0.660 68.114 68.868 -0.158 0.000 0.934 299 T HN 0.236 nan 8.240 nan 0.000 0.518 300 T N 3.429 117.866 114.554 -0.196 0.000 2.794 300 T HA 0.210 4.921 4.350 0.601 0.000 0.296 300 T C -0.428 174.016 174.700 -0.427 0.000 0.949 300 T CA -0.455 61.399 62.100 -0.409 0.000 1.101 300 T CB 0.957 69.383 68.868 -0.737 0.000 0.905 300 T HN 0.185 nan 8.240 nan 0.000 0.516 301 D N 2.286 122.502 120.400 -0.306 0.000 2.456 301 D HA 0.135 5.135 4.640 0.601 0.000 0.219 301 D C 0.290 176.507 176.300 -0.139 0.000 1.126 301 D CA -0.675 53.236 54.000 -0.149 0.000 0.890 301 D CB 0.354 41.123 40.800 -0.051 0.000 1.025 301 D HN 0.611 nan 8.370 nan 0.000 0.511 302 W N 3.397 124.720 121.300 0.039 0.000 2.342 302 W HA -0.172 4.838 4.660 0.583 0.000 0.297 302 W C 2.123 178.688 176.519 0.077 0.000 1.213 302 W CA -0.050 57.322 57.345 0.046 0.000 1.251 302 W CB -0.086 29.382 29.460 0.012 0.000 1.136 302 W HN 0.438 nan 8.180 nan 0.000 0.526 303 I N 0.370 121.087 120.570 0.246 0.000 2.179 303 I HA -0.244 4.287 4.170 0.601 0.000 0.242 303 I C 2.482 178.698 176.117 0.165 0.000 1.088 303 I CA 1.765 63.161 61.300 0.160 0.000 1.357 303 I CB -2.068 35.982 38.000 0.084 0.000 1.051 303 I HN 0.003 nan 8.210 nan 0.000 0.409 304 A N 1.191 124.083 122.820 0.120 0.000 1.930 304 A HA -0.130 4.551 4.320 0.601 0.000 0.217 304 A C 2.279 179.955 177.584 0.155 0.000 1.175 304 A CA 1.036 53.134 52.037 0.102 0.000 0.627 304 A CB -0.485 18.552 19.000 0.062 0.000 0.815 304 A HN 0.248 nan 8.150 nan 0.000 0.443 305 I N -1.403 119.277 120.570 0.183 0.000 2.099 305 I HA -0.253 4.278 4.170 0.601 0.000 0.239 305 I C 2.413 178.752 176.117 0.370 0.000 1.066 305 I CA 1.862 63.325 61.300 0.272 0.000 1.324 305 I CB -1.577 36.502 38.000 0.133 0.000 1.037 305 I HN 0.585 nan 8.210 nan 0.000 0.401 306 Y N 1.976 122.418 120.300 0.236 0.000 2.151 306 Y HA -0.293 4.631 4.550 0.623 0.000 0.284 306 Y C 2.597 178.429 175.900 -0.113 0.000 1.166 306 Y CA 1.931 60.083 58.100 0.087 0.000 1.163 306 Y CB -0.315 38.123 38.460 -0.037 0.000 0.974 306 Y HN 0.290 nan 8.280 nan 0.000 0.511 307 Q N 0.034 119.837 119.800 0.005 0.000 2.451 307 Q HA 0.022 4.723 4.340 0.601 0.000 0.206 307 Q C 0.160 176.038 176.000 -0.203 0.000 0.947 307 Q CA 0.477 56.212 55.803 -0.113 0.000 0.937 307 Q CB 0.124 28.877 28.738 0.026 0.000 1.025 307 Q HN 0.422 nan 8.270 nan 0.000 0.511 308 R N -0.434 119.944 120.500 -0.203 0.000 3.651 308 R HA -0.224 4.477 4.340 0.601 0.000 0.292 308 R C 0.345 176.588 176.300 -0.094 0.000 1.161 308 R CA 0.735 56.598 56.100 -0.395 0.000 0.787 308 R CB -1.335 28.547 30.300 -0.697 0.000 1.249 308 R HN 0.226 nan 8.270 nan 0.000 0.476 309 K N 0.021 120.445 120.400 0.040 0.000 2.356 309 K HA 0.105 4.786 4.320 0.601 0.000 0.195 309 K C 0.711 177.378 176.600 0.112 0.000 1.037 309 K CA 0.470 56.788 56.287 0.052 0.000 1.014 309 K CB 0.602 33.119 32.500 0.029 0.000 0.815 309 K HN -0.040 nan 8.250 nan 0.000 0.507 310 V N 2.911 122.961 119.914 0.228 0.000 2.637 310 V HA -0.010 4.471 4.120 0.601 0.000 0.296 310 V C 0.595 176.772 176.094 0.138 0.000 1.046 310 V CA -0.138 62.272 62.300 0.184 0.000 1.066 310 V CB 1.010 32.977 31.823 0.241 0.000 0.968 310 V HN 0.164 nan 8.190 nan 0.000 0.483 311 E N 2.756 122.915 120.200 -0.067 0.000 2.290 311 E HA 0.387 5.098 4.350 0.601 0.000 0.277 311 E C 0.087 176.402 176.600 -0.476 0.000 1.035 311 E CA -0.183 56.111 56.400 -0.176 0.000 0.873 311 E CB 1.522 31.117 29.700 -0.174 0.000 1.029 311 E HN 0.806 nan 8.360 nan 0.000 0.419 312 A N 5.591 128.093 122.820 -0.530 0.000 2.388 312 A HA 0.241 4.922 4.320 0.601 0.000 0.257 312 A C -1.282 175.826 177.584 -0.793 0.000 1.095 312 A CA -1.045 50.400 52.037 -0.987 0.000 0.791 312 A CB 0.166 18.837 19.000 -0.549 0.000 1.029 312 A HN 0.448 nan 8.150 nan 0.000 0.489 313 P HA -0.005 nan 4.420 nan 0.000 0.223 313 P C -0.243 176.761 177.300 -0.493 0.000 1.151 313 P CA 1.093 63.726 63.100 -0.778 0.000 0.787 313 P CB 0.040 31.044 31.700 -1.159 0.000 0.788 314 F N 0.218 119.833 119.950 -0.558 0.000 2.607 314 F HA 0.495 5.376 4.527 0.591 0.000 0.322 314 F C -1.675 174.008 175.800 -0.194 0.000 1.176 314 F CA -1.675 56.133 58.000 -0.320 0.000 0.977 314 F CB 0.998 39.843 39.000 -0.258 0.000 1.242 314 F HN -0.419 nan 8.300 nan 0.000 0.465 315 I N 7.871 127.930 120.570 -0.851 0.000 2.362 315 I HA 0.470 5.000 4.170 0.601 0.000 0.289 315 I C -2.145 173.386 176.117 -0.976 0.000 0.994 315 I CA -2.535 58.334 61.300 -0.717 0.000 1.158 315 I CB 1.326 39.117 38.000 -0.347 0.000 1.315 315 I HN 0.414 nan 8.210 nan 0.000 0.451 316 P HA 0.100 nan 4.420 nan 0.000 0.269 316 P C -0.837 176.380 177.300 -0.140 0.000 1.209 316 P CA -0.427 62.410 63.100 -0.437 0.000 0.776 316 P CB 0.306 31.918 31.700 -0.147 0.000 0.876 317 K N 2.320 122.720 120.400 -0.000 0.000 2.436 317 K HA 0.095 4.776 4.320 0.601 0.000 0.282 317 K C -0.260 176.418 176.600 0.130 0.000 1.044 317 K CA 0.300 56.628 56.287 0.069 0.000 1.028 317 K CB -0.180 32.374 32.500 0.090 0.000 0.919 317 K HN 0.432 nan 8.250 nan 0.000 0.474 318 F N 3.338 123.277 119.950 -0.018 0.000 2.361 318 F HA 0.165 5.051 4.527 0.599 0.000 0.364 318 F C 0.295 176.103 175.800 0.014 0.000 1.120 318 F CA -0.532 57.466 58.000 -0.004 0.000 1.102 318 F CB 0.759 39.746 39.000 -0.021 0.000 1.183 318 F HN 0.348 nan 8.300 nan 0.000 0.476 319 K N 4.154 124.304 120.400 -0.416 0.000 2.440 319 K HA 0.512 5.192 4.320 0.601 0.000 0.206 319 K C 0.114 176.422 176.600 -0.486 0.000 1.025 319 K CA 0.233 56.337 56.287 -0.304 0.000 1.135 319 K CB 0.638 33.055 32.500 -0.139 0.000 0.856 319 K HN 0.834 nan 8.250 nan 0.000 0.502 320 G N 1.433 109.543 108.800 -1.149 0.000 2.408 320 G HA2 -0.094 4.226 3.960 0.601 0.000 0.682 320 G HA3 -0.094 4.226 3.960 0.601 0.000 0.682 320 G C -3.013 171.496 174.900 -0.651 0.000 1.303 320 G CA -1.311 43.298 45.100 -0.818 0.000 0.966 320 G HN -0.079 nan 8.290 nan 0.000 0.560 321 P HA 0.417 nan 4.420 nan 0.000 0.271 321 P C 1.111 178.268 177.300 -0.239 0.000 1.216 321 P CA 1.675 64.758 63.100 -0.029 0.000 0.776 321 P CB 1.008 32.807 31.700 0.165 0.000 0.881 322 G N 1.934 110.440 108.800 -0.490 0.000 2.225 322 G HA2 -0.243 4.078 3.960 0.601 0.000 0.254 322 G HA3 -0.243 4.078 3.960 0.601 0.000 0.254 322 G C 0.113 174.892 174.900 -0.201 0.000 0.988 322 G CA 0.344 45.025 45.100 -0.698 0.000 0.625 322 G HN 0.741 nan 8.290 nan 0.000 0.527 323 D N 0.753 121.097 120.400 -0.093 0.000 2.424 323 D HA 0.483 5.484 4.640 0.601 0.000 0.244 323 D C 1.526 177.926 176.300 0.166 0.000 1.134 323 D CA 1.068 55.058 54.000 -0.017 0.000 0.881 323 D CB 0.778 41.509 40.800 -0.115 0.000 1.191 323 D HN 0.399 nan 8.370 nan 0.000 0.445 324 T N -0.769 113.887 114.554 0.171 0.000 3.200 324 T HA 0.089 4.800 4.350 0.601 0.000 0.284 324 T C 1.480 176.374 174.700 0.323 0.000 1.009 324 T CA 0.175 62.461 62.100 0.310 0.000 0.907 324 T CB -0.372 68.595 68.868 0.165 0.000 1.120 324 T HN 0.299 nan 8.240 nan 0.000 0.534 325 S N 2.057 117.881 115.700 0.205 0.000 2.447 325 S HA -0.076 4.755 4.470 0.601 0.000 0.233 325 S C 1.540 176.220 174.600 0.134 0.000 1.006 325 S CA 0.449 58.734 58.200 0.141 0.000 0.957 325 S CB -0.609 62.640 63.200 0.081 0.000 0.773 325 S HN 0.449 nan 8.310 nan 0.000 0.507 326 N N 0.711 119.502 118.700 0.151 0.000 2.449 326 N HA 0.283 5.384 4.740 0.601 0.000 0.191 326 N C -0.988 174.374 175.510 -0.246 0.000 1.161 326 N CA 0.282 53.318 53.050 -0.023 0.000 0.863 326 N CB -0.130 38.345 38.487 -0.021 0.000 0.980 326 N HN 0.437 nan 8.380 nan 0.000 0.458 327 F N 0.158 120.191 119.950 0.139 0.000 2.561 327 F HA 0.317 5.199 4.527 0.590 0.000 0.321 327 F C 0.737 176.616 175.800 0.132 0.000 1.065 327 F CA -1.134 56.968 58.000 0.170 0.000 0.934 327 F CB 1.379 40.513 39.000 0.224 0.000 1.215 327 F HN -0.243 nan 8.300 nan 0.000 0.471 328 D N 0.709 121.297 120.400 0.312 0.000 2.377 328 D HA 0.141 5.141 4.640 0.601 0.000 0.245 328 D C -0.807 175.534 176.300 0.069 0.000 1.196 328 D CA 0.020 54.075 54.000 0.092 0.000 0.962 328 D CB 0.760 41.518 40.800 -0.069 0.000 1.127 328 D HN 0.369 nan 8.370 nan 0.000 0.471 329 D N -0.198 120.148 120.400 -0.090 0.000 2.225 329 D HA 0.325 5.326 4.640 0.601 0.000 0.249 329 D C -0.517 175.631 176.300 -0.254 0.000 1.052 329 D CA 0.053 54.029 54.000 -0.039 0.000 0.909 329 D CB 0.822 41.615 40.800 -0.013 0.000 1.186 329 D HN 0.224 nan 8.370 nan 0.000 0.431 330 Y N -0.202 120.123 120.300 0.042 0.000 2.576 330 Y HA 0.176 5.086 4.550 0.600 0.000 0.346 330 Y C 0.721 176.632 175.900 0.019 0.000 1.018 330 Y CA -0.984 57.133 58.100 0.028 0.000 1.050 330 Y CB 1.307 39.780 38.460 0.021 0.000 1.280 330 Y HN 0.103 nan 8.280 nan 0.000 0.474 331 E N 2.195 122.494 120.200 0.166 0.000 2.376 331 E HA 0.029 4.740 4.350 0.601 0.000 0.266 331 E C -0.670 175.985 176.600 0.091 0.000 1.009 331 E CA -0.095 56.364 56.400 0.098 0.000 0.902 331 E CB 0.664 30.408 29.700 0.072 0.000 0.972 331 E HN 0.438 nan 8.360 nan 0.000 0.439 332 E N 2.445 122.684 120.200 0.066 0.000 2.366 332 E HA 0.174 4.885 4.350 0.601 0.000 0.266 332 E C -0.251 176.371 176.600 0.036 0.000 1.051 332 E CA 0.128 56.557 56.400 0.049 0.000 0.884 332 E CB 1.212 30.938 29.700 0.043 0.000 1.006 332 E HN 0.458 nan 8.360 nan 0.000 0.417 333 E N 1.354 121.570 120.200 0.027 0.000 2.321 333 E HA 0.138 4.849 4.350 0.601 0.000 0.278 333 E C -0.939 175.673 176.600 0.020 0.000 0.902 333 E CA -0.603 55.809 56.400 0.021 0.000 0.758 333 E CB 1.287 30.996 29.700 0.015 0.000 1.213 333 E HN 0.188 nan 8.360 nan 0.000 0.426 334 E N 2.648 122.861 120.200 0.022 0.000 2.404 334 E HA 0.121 4.832 4.350 0.601 0.000 0.261 334 E C 0.120 176.738 176.600 0.029 0.000 1.074 334 E CA 0.092 56.508 56.400 0.027 0.000 0.917 334 E CB 0.625 30.341 29.700 0.027 0.000 0.965 334 E HN 0.443 nan 8.360 nan 0.000 0.433 335 I N 2.824 123.420 120.570 0.044 0.000 2.269 335 I HA 0.137 4.668 4.170 0.601 0.000 0.293 335 I C 0.819 176.972 176.117 0.060 0.000 1.106 335 I CA -0.187 61.150 61.300 0.061 0.000 1.248 335 I CB -0.032 38.030 38.000 0.103 0.000 1.444 335 I HN 0.133 nan 8.210 nan 0.000 0.497 336 R N 5.238 125.763 120.500 0.041 0.000 2.254 336 R HA 0.599 5.300 4.340 0.601 0.000 0.318 336 R C -0.840 175.486 176.300 0.044 0.000 1.031 336 R CA -0.292 55.831 56.100 0.037 0.000 0.905 336 R CB 1.254 31.567 30.300 0.023 0.000 1.050 336 R HN 0.393 nan 8.270 nan 0.000 0.456 340 N N 3.477 122.192 118.700 0.025 0.000 2.405 340 N HA 0.296 5.397 4.740 0.601 0.000 0.299 340 N C -0.885 174.641 175.510 0.027 0.000 1.075 340 N CA -0.363 52.702 53.050 0.025 0.000 0.884 340 N CB 2.262 40.762 38.487 0.021 0.000 1.194 340 N HN 0.280 nan 8.380 nan 0.000 0.491 341 E N 1.592 121.810 120.200 0.031 0.000 2.324 341 E HA 0.021 4.731 4.350 0.601 0.000 0.271 341 E C -0.684 175.936 176.600 0.035 0.000 1.028 341 E CA -0.211 56.210 56.400 0.036 0.000 0.890 341 E CB 0.483 30.208 29.700 0.042 0.000 1.004 341 E HN 0.153 nan 8.360 nan 0.000 0.431 342 K N 2.855 123.275 120.400 0.033 0.000 2.138 342 K HA 0.228 4.908 4.320 0.601 0.000 0.263 342 K C -0.137 176.512 176.600 0.081 0.000 0.965 342 K CA -0.627 55.685 56.287 0.041 0.000 0.868 342 K CB 1.294 33.806 32.500 0.021 0.000 1.083 342 K HN 0.738 nan 8.250 nan 0.000 0.443 343 C N 1.944 121.301 119.300 0.095 0.000 4.167 343 C HA -0.127 4.693 4.460 0.601 0.000 0.302 343 C C 1.888 176.986 174.990 0.180 0.000 1.384 343 C CA 0.572 59.679 59.018 0.149 0.000 2.041 343 C CB -2.426 25.503 27.740 0.315 0.000 1.303 343 C HN 1.066 nan 8.230 nan 0.000 0.718 344 G N 0.781 109.642 108.800 0.102 0.000 2.421 344 G HA2 -0.173 4.148 3.960 0.601 0.000 0.216 344 G HA3 -0.173 4.148 3.960 0.601 0.000 0.216 344 G C 1.569 176.511 174.900 0.070 0.000 1.171 344 G CA 1.130 46.289 45.100 0.097 0.000 0.775 344 G HN 0.675 nan 8.290 nan 0.000 0.543 345 K N 0.727 121.137 120.400 0.016 0.000 2.025 345 K HA -0.053 4.628 4.320 0.601 0.000 0.207 345 K C 2.326 178.867 176.600 -0.098 0.000 1.049 345 K CA 1.334 57.605 56.287 -0.027 0.000 0.933 345 K CB -0.403 32.074 32.500 -0.040 0.000 0.714 345 K HN 0.256 nan 8.250 nan 0.000 0.438 346 E N 0.230 120.312 120.200 -0.198 0.000 2.130 346 E HA -0.144 4.567 4.350 0.601 0.000 0.196 346 E C 1.057 177.256 176.600 -0.668 0.000 0.998 346 E CA 1.320 57.416 56.400 -0.506 0.000 0.806 346 E CB -0.172 29.075 29.700 -0.755 0.000 0.738 346 E HN 0.282 nan 8.360 nan 0.000 0.459 347 F N -0.838 119.110 119.950 -0.003 0.000 2.708 347 F HA 0.313 5.200 4.527 0.600 0.000 0.300 347 F C 1.803 177.648 175.800 0.075 0.000 1.118 347 F CA -0.278 57.739 58.000 0.029 0.000 1.307 347 F CB 0.169 39.144 39.000 -0.043 0.000 0.986 347 F HN -0.135 nan 8.300 nan 0.000 0.522 348 S N 1.212 116.995 115.700 0.138 0.000 2.372 348 S HA -0.292 4.539 4.470 0.601 0.000 0.227 348 S C 2.186 176.860 174.600 0.124 0.000 1.044 348 S CA 2.411 60.678 58.200 0.111 0.000 1.050 348 S CB -0.211 63.016 63.200 0.045 0.000 0.901 348 S HN 0.704 nan 8.310 nan 0.000 0.447 349 E N -0.910 119.355 120.200 0.109 0.000 2.427 349 E HA 0.028 4.739 4.350 0.601 0.000 0.196 349 E C 0.839 177.508 176.600 0.116 0.000 1.028 349 E CA -0.187 56.257 56.400 0.073 0.000 0.864 349 E CB -0.277 29.429 29.700 0.010 0.000 0.813 349 E HN 0.582 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.887 4.527 0.600 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.073 39.000 0.122 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574