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 2rb9_1_B DATA FIRST_RESID 15 DATA SEQUENCE MQQLINSLFM EAFANPWLAE QEDQARLDLA QLVAEGDRLA FSTDSYVIDP DATA SEQUENCE LFFPGGNIGK LAICGTANDV AVSGAIPRYL SCGFILEEGL PMETLKAVVT DATA SEQUENCE SMAETARTAG IAIVTGDTKV VQRGAADKLF INTAGMGAIP TNIHWGAQTL DATA SEQUENCE TAGDILLVSG TLGDHGATIL NLREQLGLDG ELVSDCAVLT PLIQTLRDIP DATA SEQUENCE GVKALRDATR GGVNAVVHEF AAACGCGIEI SESALPVKPA VRGVCELLGL DATA SEQUENCE DALNFANEGK LVIAVERNAA EQVLAALHSH PLGKDAALIG EVVERKGVRL DATA SEQUENCE AGLYGVKRTL DLPHAEPLPR IC 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.294 176.300 -0.011 0.000 1.140 15 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 15 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 16 Q N 0.049 119.843 119.800 -0.009 0.000 2.198 16 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 16 Q C 0.893 176.885 176.000 -0.012 0.000 0.848 16 Q CA 0.138 55.934 55.803 -0.012 0.000 0.974 16 Q CB 0.492 29.226 28.738 -0.008 0.000 1.115 16 Q HN 0.659 nan 8.270 nan 0.000 0.494 17 Q N 0.807 120.602 119.800 -0.010 0.000 2.369 17 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 17 Q C 1.343 177.337 176.000 -0.008 0.000 0.963 17 Q CA 0.982 56.781 55.803 -0.007 0.000 0.894 17 Q CB 0.004 28.739 28.738 -0.004 0.000 0.965 17 Q HN 0.508 nan 8.270 nan 0.000 0.475 18 L N -0.521 120.693 121.223 -0.014 0.000 2.046 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 18 L C 1.996 178.849 176.870 -0.028 0.000 1.077 18 L CA 1.344 56.172 54.840 -0.021 0.000 0.747 18 L CB -0.392 41.653 42.059 -0.025 0.000 0.896 18 L HN 0.257 nan 8.230 nan 0.000 0.432 19 I N -0.660 119.891 120.570 -0.031 0.000 2.286 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 19 I C 1.989 178.103 176.117 -0.005 0.000 1.104 19 I CA 0.859 62.133 61.300 -0.045 0.000 1.397 19 I CB -0.442 37.525 38.000 -0.055 0.000 1.072 19 I HN 0.313 nan 8.210 nan 0.000 0.417 20 N N 0.457 119.160 118.700 0.005 0.000 2.223 20 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 20 N C 1.963 177.514 175.510 0.069 0.000 1.016 20 N CA 1.331 54.398 53.050 0.029 0.000 0.863 20 N CB -0.357 38.127 38.487 -0.005 0.000 0.983 20 N HN 0.251 nan 8.380 nan 0.000 0.429 21 S N 1.103 116.821 115.700 0.030 0.000 2.383 21 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 21 S C 1.946 176.548 174.600 0.003 0.000 1.026 21 S CA 0.262 58.475 58.200 0.022 0.000 0.981 21 S CB -0.176 63.024 63.200 0.001 0.000 0.818 21 S HN 0.144 nan 8.310 nan 0.000 0.472 22 L N 0.758 121.965 121.223 -0.027 0.000 2.017 22 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 22 L C 1.930 178.694 176.870 -0.176 0.000 1.073 22 L CA 1.561 56.340 54.840 -0.101 0.000 0.745 22 L CB -0.659 41.325 42.059 -0.125 0.000 0.894 22 L HN 0.265 nan 8.230 nan 0.000 0.432 23 F N -0.707 119.100 119.950 -0.240 0.000 2.026 23 F HA -0.330 4.197 4.527 0.000 0.000 0.296 23 F C 2.407 178.107 175.800 -0.167 0.000 1.133 23 F CA 2.017 59.864 58.000 -0.255 0.000 1.188 23 F CB -0.235 38.782 39.000 0.028 0.000 0.968 23 F HN 0.044 nan 8.300 nan 0.000 0.476 24 M N 0.114 119.898 119.600 0.307 0.000 2.149 24 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 24 M C 2.216 178.562 176.300 0.075 0.000 1.064 24 M CA 1.622 57.065 55.300 0.239 0.000 1.102 24 M CB -1.507 31.205 32.600 0.187 0.000 1.369 24 M HN 0.352 nan 8.290 nan 0.000 0.408 25 E N 0.361 120.556 120.200 -0.008 0.000 2.028 25 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 25 E C 1.933 178.483 176.600 -0.084 0.000 0.984 25 E CA 1.517 57.895 56.400 -0.037 0.000 0.800 25 E CB 0.063 29.735 29.700 -0.047 0.000 0.758 25 E HN 0.375 nan 8.360 nan 0.000 0.448 26 A N 0.271 122.950 122.820 -0.234 0.000 1.898 26 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 26 A C 1.695 179.208 177.584 -0.117 0.000 1.181 26 A CA 1.098 52.964 52.037 -0.286 0.000 0.620 26 A CB -0.541 18.126 19.000 -0.555 0.000 0.819 26 A HN 0.282 nan 8.150 nan 0.000 0.442 27 F N 0.070 119.954 119.950 -0.110 0.000 2.765 27 F HA 0.471 4.998 4.527 -0.000 0.000 0.302 27 F C 1.464 177.266 175.800 0.003 0.000 1.111 27 F CA -0.903 57.028 58.000 -0.115 0.000 1.359 27 F CB -1.137 37.664 39.000 -0.333 0.000 1.097 27 F HN 0.161 nan 8.300 nan 0.000 0.577 28 A N 2.220 125.144 122.820 0.172 0.000 2.600 28 A HA 0.212 4.532 4.320 -0.000 0.000 0.244 28 A C 0.343 178.027 177.584 0.168 0.000 1.016 28 A CA 0.699 52.828 52.037 0.153 0.000 0.778 28 A CB -1.031 18.024 19.000 0.092 0.000 0.920 28 A HN 0.672 nan 8.150 nan 0.000 0.513 29 N N 0.719 119.530 118.700 0.186 0.000 2.961 29 N HA 0.539 5.279 4.740 -0.000 0.000 0.245 29 N C -2.813 172.758 175.510 0.101 0.000 1.404 29 N CA -1.482 51.685 53.050 0.194 0.000 0.880 29 N CB 0.831 39.550 38.487 0.386 0.000 1.461 29 N HN 0.033 nan 8.380 nan 0.000 0.510 30 P HA -0.083 nan 4.420 nan 0.000 0.219 30 P C 0.338 177.474 177.300 -0.274 0.000 1.146 30 P CA 1.246 64.156 63.100 -0.317 0.000 0.808 30 P CB 0.031 31.327 31.700 -0.673 0.000 0.779 31 W N -1.695 119.632 121.300 0.045 0.000 2.523 31 W HA 0.091 4.751 4.660 -0.000 0.000 0.278 31 W C 1.735 178.282 176.519 0.047 0.000 1.236 31 W CA 0.052 57.408 57.345 0.019 0.000 1.306 31 W CB -0.919 28.529 29.460 -0.019 0.000 1.101 31 W HN -0.030 nan 8.180 nan 0.000 0.577 32 L N 0.756 122.169 121.223 0.316 0.000 2.179 32 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 32 L C 1.341 178.319 176.870 0.179 0.000 1.096 32 L CA 0.825 55.825 54.840 0.267 0.000 0.779 32 L CB -1.184 41.070 42.059 0.326 0.000 0.922 32 L HN -0.247 nan 8.230 nan 0.000 0.443 33 A N -0.388 122.507 122.820 0.125 0.000 2.401 33 A HA 0.353 4.673 4.320 -0.000 0.000 0.259 33 A C 0.873 178.485 177.584 0.048 0.000 1.103 33 A CA 0.211 52.293 52.037 0.075 0.000 0.789 33 A CB 0.184 19.209 19.000 0.041 0.000 1.035 33 A HN 0.357 nan 8.150 nan 0.000 0.491 34 E N -0.165 120.060 120.200 0.042 0.000 2.883 34 E HA -0.235 4.115 4.350 -0.000 0.000 0.271 34 E C 0.234 176.856 176.600 0.035 0.000 1.049 34 E CA 1.610 58.027 56.400 0.028 0.000 0.817 34 E CB -2.000 27.706 29.700 0.010 0.000 1.407 34 E HN 0.842 nan 8.360 nan 0.000 0.434 35 Q N -0.122 119.711 119.800 0.055 0.000 2.327 35 Q HA 0.206 4.546 4.340 -0.000 0.000 0.254 35 Q C 0.602 176.627 176.000 0.042 0.000 0.952 35 Q CA 0.158 55.997 55.803 0.060 0.000 0.884 35 Q CB 0.698 29.491 28.738 0.091 0.000 1.224 35 Q HN 0.369 nan 8.270 nan 0.000 0.422 36 E N 2.046 122.265 120.200 0.033 0.000 3.388 36 E HA 0.014 4.364 4.350 -0.000 0.000 0.402 36 E C 0.189 176.802 176.600 0.021 0.000 0.387 36 E CA -0.261 56.153 56.400 0.023 0.000 2.276 36 E CB 0.296 30.006 29.700 0.017 0.000 2.207 36 E HN 0.649 nan 8.360 nan 0.000 0.469 37 D N 0.465 120.875 120.400 0.016 0.000 2.340 37 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 37 D C 0.027 176.336 176.300 0.015 0.000 1.039 37 D CA 0.466 54.474 54.000 0.012 0.000 0.866 37 D CB 0.491 41.297 40.800 0.009 0.000 0.913 37 D HN 0.149 nan 8.370 nan 0.000 0.523 38 Q N -0.239 119.573 119.800 0.020 0.000 2.472 38 Q HA 0.532 4.872 4.340 -0.000 0.000 0.281 38 Q C -1.484 174.534 176.000 0.031 0.000 0.997 38 Q CA -0.985 54.829 55.803 0.018 0.000 0.828 38 Q CB 1.200 29.941 28.738 0.004 0.000 1.443 38 Q HN -0.156 nan 8.270 nan 0.000 0.390 39 A N 1.974 124.810 122.820 0.027 0.000 2.366 39 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 39 A C -0.360 177.230 177.584 0.009 0.000 1.084 39 A CA -0.398 51.662 52.037 0.038 0.000 0.794 39 A CB 0.411 19.406 19.000 -0.009 0.000 1.034 39 A HN 0.609 nan 8.150 nan 0.000 0.491 40 R N 0.901 121.435 120.500 0.057 0.000 2.473 40 R HA 0.476 4.816 4.340 -0.000 0.000 0.303 40 R C -1.603 174.737 176.300 0.067 0.000 1.002 40 R CA -0.254 55.868 56.100 0.036 0.000 0.884 40 R CB 1.273 31.602 30.300 0.047 0.000 1.173 40 R HN 0.638 nan 8.270 nan 0.000 0.464 41 L N 1.532 122.721 121.223 -0.058 0.000 2.334 41 L HA 0.364 4.704 4.340 -0.000 0.000 0.276 41 L C 0.217 177.088 176.870 0.002 0.000 1.014 41 L CA -0.897 53.863 54.840 -0.132 0.000 0.815 41 L CB 1.733 43.514 42.059 -0.464 0.000 1.268 41 L HN 0.468 nan 8.230 nan 0.000 0.428 42 D N 2.602 123.064 120.400 0.104 0.000 2.346 42 D HA 0.066 4.706 4.640 -0.000 0.000 0.260 42 D C 0.815 177.164 176.300 0.081 0.000 1.252 42 D CA 0.128 54.192 54.000 0.106 0.000 0.895 42 D CB 1.234 42.127 40.800 0.154 0.000 1.097 42 D HN 0.526 nan 8.370 nan 0.000 0.489 43 L N 3.783 125.033 121.223 0.045 0.000 2.156 43 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 43 L C 2.556 179.447 176.870 0.035 0.000 1.095 43 L CA 0.800 55.659 54.840 0.031 0.000 0.770 43 L CB -0.146 41.918 42.059 0.009 0.000 0.914 43 L HN 0.483 nan 8.230 nan 0.000 0.439 44 A N -0.568 122.274 122.820 0.037 0.000 1.902 44 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 44 A C 2.216 179.823 177.584 0.039 0.000 1.181 44 A CA 1.819 53.875 52.037 0.032 0.000 0.623 44 A CB -0.509 18.509 19.000 0.030 0.000 0.818 44 A HN 0.466 nan 8.150 nan 0.000 0.443 45 Q N -0.586 119.250 119.800 0.060 0.000 2.084 45 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 45 Q C 2.028 178.059 176.000 0.052 0.000 0.978 45 Q CA 1.405 57.248 55.803 0.068 0.000 0.844 45 Q CB -0.208 28.599 28.738 0.114 0.000 0.898 45 Q HN 0.709 nan 8.270 nan 0.000 0.426 46 L N -0.649 120.610 121.223 0.060 0.000 1.994 46 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 46 L C 2.390 179.267 176.870 0.011 0.000 1.071 46 L CA 0.795 55.657 54.840 0.037 0.000 0.745 46 L CB -0.465 41.625 42.059 0.051 0.000 0.892 46 L HN 0.117 nan 8.230 nan 0.000 0.431 47 V N 0.114 120.035 119.914 0.012 0.000 2.469 47 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 47 V C 2.633 178.724 176.094 -0.004 0.000 1.064 47 V CA 1.806 64.107 62.300 0.001 0.000 1.066 47 V CB -0.575 31.250 31.823 0.004 0.000 0.667 47 V HN 0.501 nan 8.190 nan 0.000 0.461 48 A N -1.317 121.505 122.820 0.002 0.000 2.015 48 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 48 A C 2.187 179.763 177.584 -0.013 0.000 1.163 48 A CA 1.488 53.524 52.037 -0.002 0.000 0.646 48 A CB -0.301 18.703 19.000 0.007 0.000 0.806 48 A HN 0.615 nan 8.150 nan 0.000 0.448 49 E N -1.108 119.081 120.200 -0.018 0.000 2.122 49 E HA 0.231 4.581 4.350 -0.000 0.000 0.190 49 E C 0.939 177.508 176.600 -0.051 0.000 0.977 49 E CA 0.566 56.945 56.400 -0.035 0.000 0.820 49 E CB 0.177 29.854 29.700 -0.040 0.000 0.770 49 E HN 0.563 nan 8.360 nan 0.000 0.462 50 G N 0.423 109.196 108.800 -0.044 0.000 2.506 50 G HA2 0.060 4.020 3.960 -0.000 0.000 0.292 50 G HA3 0.060 4.020 3.960 -0.000 0.000 0.292 50 G C -0.886 173.991 174.900 -0.038 0.000 1.425 50 G CA -0.155 44.911 45.100 -0.057 0.000 0.788 50 G HN 0.046 nan 8.290 nan 0.000 0.490 51 D N -1.201 119.175 120.400 -0.040 0.000 2.367 51 D HA 0.106 4.746 4.640 -0.000 0.000 0.207 51 D C 0.769 177.060 176.300 -0.015 0.000 1.034 51 D CA 0.229 54.217 54.000 -0.021 0.000 0.861 51 D CB 0.603 41.396 40.800 -0.011 0.000 0.943 51 D HN 0.317 nan 8.370 nan 0.000 0.515 52 R N -0.183 120.304 120.500 -0.022 0.000 2.686 52 R HA 0.529 4.869 4.340 -0.000 0.000 0.286 52 R C -1.377 174.919 176.300 -0.008 0.000 0.969 52 R CA -0.995 55.099 56.100 -0.009 0.000 0.898 52 R CB 2.248 32.545 30.300 -0.005 0.000 1.183 52 R HN -0.029 nan 8.270 nan 0.000 0.456 53 L N 2.404 123.630 121.223 0.005 0.000 2.257 53 L HA 0.525 4.865 4.340 -0.000 0.000 0.290 53 L C -0.477 176.427 176.870 0.057 0.000 1.044 53 L CA -0.088 54.761 54.840 0.016 0.000 0.810 53 L CB 1.252 43.308 42.059 -0.005 0.000 1.193 53 L HN 0.809 nan 8.230 nan 0.000 0.425 54 A N 4.933 127.790 122.820 0.062 0.000 2.401 54 A HA 0.510 4.830 4.320 -0.000 0.000 0.259 54 A C -0.981 176.721 177.584 0.196 0.000 1.103 54 A CA -0.095 52.001 52.037 0.099 0.000 0.789 54 A CB -0.062 18.972 19.000 0.057 0.000 1.035 54 A HN 0.635 nan 8.150 nan 0.000 0.491 55 F N 2.218 122.170 119.950 0.002 0.000 2.585 55 F HA 0.612 5.139 4.527 -0.000 0.000 0.319 55 F C -0.345 175.457 175.800 0.003 0.000 1.165 55 F CA -0.449 57.552 58.000 0.002 0.000 0.949 55 F CB 1.759 40.761 39.000 0.002 0.000 1.218 55 F HN 0.583 nan 8.300 nan 0.000 0.453 56 S N 3.691 119.183 115.700 -0.346 0.000 2.618 56 S HA 0.837 5.307 4.470 -0.000 0.000 0.277 56 S C -1.327 173.014 174.600 -0.431 0.000 1.138 56 S CA -0.316 57.659 58.200 -0.376 0.000 0.844 56 S CB 2.012 65.125 63.200 -0.146 0.000 1.127 56 S HN 0.903 nan 8.310 nan 0.000 0.474 57 T N 1.574 115.928 114.554 -0.334 0.000 2.916 57 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 57 T C -2.342 172.254 174.700 -0.173 0.000 1.119 57 T CA -0.510 61.449 62.100 -0.235 0.000 1.008 57 T CB 1.369 70.079 68.868 -0.263 0.000 1.129 57 T HN 0.636 nan 8.240 nan 0.000 0.480 58 D N 1.666 121.982 120.400 -0.140 0.000 2.753 58 D HA 0.431 5.071 4.640 -0.000 0.000 0.224 58 D C -1.004 175.084 176.300 -0.354 0.000 1.213 58 D CA -0.458 53.368 54.000 -0.289 0.000 0.833 58 D CB 2.547 43.121 40.800 -0.376 0.000 1.607 58 D HN 0.448 nan 8.370 nan 0.000 0.463 59 S N 0.596 116.018 115.700 -0.463 0.000 2.608 59 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 59 S C -1.025 173.192 174.600 -0.638 0.000 1.146 59 S CA -0.552 57.435 58.200 -0.355 0.000 1.043 59 S CB 0.856 63.931 63.200 -0.208 0.000 1.037 59 S HN 0.263 nan 8.310 nan 0.000 0.520 60 Y N 0.542 120.823 120.300 -0.031 0.000 2.326 60 Y HA 0.436 4.986 4.550 -0.000 0.000 0.329 60 Y C 0.525 176.463 175.900 0.064 0.000 0.973 60 Y CA -0.939 57.164 58.100 0.006 0.000 1.162 60 Y CB 1.334 39.808 38.460 0.023 0.000 1.147 60 Y HN 0.422 nan 8.280 nan 0.000 0.456 61 V N 1.280 121.266 119.914 0.119 0.000 3.078 61 V HA 0.381 4.501 4.120 -0.000 0.000 0.344 61 V C 0.196 176.403 176.094 0.189 0.000 1.409 61 V CA -0.524 61.856 62.300 0.132 0.000 1.146 61 V CB -0.436 31.246 31.823 -0.235 0.000 1.126 61 V HN 0.736 nan 8.190 nan 0.000 0.513 62 I N 2.189 122.878 120.570 0.198 0.000 2.815 62 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 62 I C -0.173 176.044 176.117 0.167 0.000 1.209 62 I CA 0.797 62.187 61.300 0.150 0.000 1.431 62 I CB 0.789 38.881 38.000 0.154 0.000 1.351 62 I HN 0.494 nan 8.210 nan 0.000 0.585 63 D N 9.055 129.519 120.400 0.107 0.000 2.593 63 D HA 0.497 5.137 4.640 -0.000 0.000 0.251 63 D C -2.625 173.717 176.300 0.069 0.000 1.140 63 D CA -1.793 52.275 54.000 0.113 0.000 0.855 63 D CB 1.878 42.738 40.800 0.100 0.000 1.267 63 D HN 0.156 nan 8.370 nan 0.000 0.532 64 P HA 0.187 nan 4.420 nan 0.000 0.278 64 P C 0.961 178.434 177.300 0.289 0.000 1.266 64 P CA -0.548 62.669 63.100 0.194 0.000 0.807 64 P CB 1.408 33.226 31.700 0.198 0.000 1.094 65 L N -1.112 120.277 121.223 0.278 0.000 2.141 65 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 65 L C 0.663 177.550 176.870 0.028 0.000 1.094 65 L CA 1.418 56.388 54.840 0.216 0.000 0.763 65 L CB -0.424 41.786 42.059 0.252 0.000 0.908 65 L HN 0.247 nan 8.230 nan 0.000 0.437 66 F N -0.717 119.308 119.950 0.126 0.000 2.532 66 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 66 F C -0.159 175.675 175.800 0.056 0.000 1.089 66 F CA -1.180 56.779 58.000 -0.067 0.000 0.926 66 F CB 1.817 40.775 39.000 -0.070 0.000 1.168 66 F HN -0.198 nan 8.300 nan 0.000 0.459 67 F N -0.019 120.029 119.950 0.164 0.000 2.713 67 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 67 F C -3.227 172.620 175.800 0.079 0.000 1.141 67 F CA -3.280 54.774 58.000 0.089 0.000 0.939 67 F CB 0.390 39.410 39.000 0.034 0.000 1.325 67 F HN 0.076 nan 8.300 nan 0.000 0.453 68 P HA 0.304 nan 4.420 nan 0.000 0.262 68 P C 0.653 178.086 177.300 0.222 0.000 1.199 68 P CA 1.456 64.656 63.100 0.166 0.000 0.763 68 P CB 0.611 32.389 31.700 0.131 0.000 0.790 69 G N 1.889 110.751 108.800 0.103 0.000 2.194 69 G HA2 0.059 4.019 3.960 -0.000 0.000 0.236 69 G HA3 0.059 4.019 3.960 -0.000 0.000 0.236 69 G C 0.340 175.264 174.900 0.039 0.000 0.987 69 G CA -0.152 45.018 45.100 0.116 0.000 0.635 69 G HN 0.982 nan 8.290 nan 0.000 0.520 70 G N -0.526 108.107 108.800 -0.277 0.000 2.335 70 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 70 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 70 G C -1.158 172.977 174.900 -1.275 0.000 1.261 70 G CA 0.477 45.255 45.100 -0.537 0.000 0.871 70 G HN 1.813 nan 8.290 nan 0.000 0.491 71 N N -2.075 116.039 118.700 -0.976 0.000 2.927 71 N HA 0.413 5.152 4.740 -0.000 0.000 0.248 71 N C 0.763 176.071 175.510 -0.336 0.000 1.443 71 N CA -0.398 52.075 53.050 -0.963 0.000 0.870 71 N CB 1.330 39.068 38.487 -1.249 0.000 1.444 71 N HN 0.674 nan 8.380 nan 0.000 0.519 72 I N -0.258 120.187 120.570 -0.208 0.000 2.315 72 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 72 I C 1.775 177.825 176.117 -0.112 0.000 1.125 72 I CA 2.140 63.429 61.300 -0.018 0.000 1.392 72 I CB -0.427 37.611 38.000 0.063 0.000 1.065 72 I HN 0.831 nan 8.210 nan 0.000 0.424 73 G N 0.296 109.005 108.800 -0.151 0.000 2.414 73 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 73 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 73 G C 1.679 176.500 174.900 -0.133 0.000 1.188 73 G CA 0.838 45.890 45.100 -0.080 0.000 0.783 73 G HN 0.362 nan 8.290 nan 0.000 0.537 74 K N -0.276 120.041 120.400 -0.139 0.000 2.063 74 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 74 K C 2.444 178.955 176.600 -0.147 0.000 1.048 74 K CA 1.259 57.475 56.287 -0.117 0.000 0.928 74 K CB -0.288 32.153 32.500 -0.100 0.000 0.713 74 K HN 0.226 nan 8.250 nan 0.000 0.442 75 L N 1.071 122.204 121.223 -0.149 0.000 2.042 75 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 75 L C 2.240 178.760 176.870 -0.583 0.000 1.076 75 L CA 2.150 56.874 54.840 -0.193 0.000 0.749 75 L CB -0.731 41.317 42.059 -0.018 0.000 0.893 75 L HN 0.264 nan 8.230 nan 0.000 0.432 76 A N -0.647 121.683 122.820 -0.817 0.000 1.972 76 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 76 A C 2.104 179.342 177.584 -0.576 0.000 1.169 76 A CA 1.766 53.061 52.037 -1.237 0.000 0.635 76 A CB -0.661 17.923 19.000 -0.692 0.000 0.810 76 A HN 0.448 nan 8.150 nan 0.000 0.446 77 I N -0.443 119.924 120.570 -0.338 0.000 2.235 77 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 77 I C 2.623 178.656 176.117 -0.139 0.000 1.085 77 I CA 0.838 62.020 61.300 -0.197 0.000 1.378 77 I CB -1.823 36.087 38.000 -0.149 0.000 1.076 77 I HN 0.341 nan 8.210 nan 0.000 0.415 78 C N 1.335 120.556 119.300 -0.132 0.000 2.413 78 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 78 C C 3.071 178.043 174.990 -0.030 0.000 1.228 78 C CA 1.132 60.109 59.018 -0.068 0.000 1.731 78 C CB -1.758 25.950 27.740 -0.053 0.000 2.042 78 C HN 0.658 nan 8.230 nan 0.000 0.468 79 G N -0.172 108.625 108.800 -0.005 0.000 2.446 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 79 G C 1.689 176.655 174.900 0.110 0.000 1.168 79 G CA 1.799 46.975 45.100 0.127 0.000 0.771 79 G HN 0.530 nan 8.290 nan 0.000 0.551 80 T N 1.278 115.898 114.554 0.110 0.000 2.896 80 T HA 0.202 4.552 4.350 -0.000 0.000 0.263 80 T C 2.827 177.533 174.700 0.009 0.000 1.050 80 T CA 1.137 63.273 62.100 0.059 0.000 1.140 80 T CB -0.266 68.639 68.868 0.062 0.000 0.877 80 T HN 0.361 nan 8.240 nan 0.000 0.457 81 A N 2.683 125.496 122.820 -0.011 0.000 1.883 81 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 81 A C 2.228 179.809 177.584 -0.006 0.000 1.186 81 A CA 1.675 53.699 52.037 -0.020 0.000 0.624 81 A CB -0.670 18.309 19.000 -0.035 0.000 0.822 81 A HN 0.378 nan 8.150 nan 0.000 0.444 82 N N 0.518 119.219 118.700 0.001 0.000 2.120 82 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 82 N C 1.148 176.667 175.510 0.016 0.000 1.024 82 N CA 1.537 54.591 53.050 0.007 0.000 0.852 82 N CB -0.548 37.941 38.487 0.003 0.000 1.003 82 N HN 0.430 nan 8.380 nan 0.000 0.424 83 D N 0.202 120.609 120.400 0.012 0.000 2.182 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 83 D C 1.991 178.303 176.300 0.019 0.000 0.986 83 D CA 0.442 54.447 54.000 0.008 0.000 0.847 83 D CB -0.117 40.675 40.800 -0.015 0.000 0.942 83 D HN 0.036 nan 8.370 nan 0.000 0.467 84 V N 1.012 120.936 119.914 0.017 0.000 2.323 84 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 84 V C 2.469 178.585 176.094 0.037 0.000 1.041 84 V CA 1.665 63.980 62.300 0.026 0.000 1.025 84 V CB -0.701 31.131 31.823 0.016 0.000 0.656 84 V HN 0.178 nan 8.190 nan 0.000 0.451 85 A N 0.626 123.466 122.820 0.034 0.000 1.972 85 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 85 A C 2.276 179.933 177.584 0.121 0.000 1.169 85 A CA 1.862 53.931 52.037 0.053 0.000 0.635 85 A CB -0.728 18.291 19.000 0.031 0.000 0.810 85 A HN 0.679 nan 8.150 nan 0.000 0.446 86 V N -1.072 118.913 119.914 0.118 0.000 3.078 86 V HA -0.128 3.992 4.120 -0.000 0.000 0.265 86 V C 2.077 178.355 176.094 0.306 0.000 1.122 86 V CA 2.096 64.501 62.300 0.176 0.000 1.141 86 V CB -1.303 30.581 31.823 0.100 0.000 0.735 86 V HN 0.670 nan 8.190 nan 0.000 0.498 87 S N -0.141 115.688 115.700 0.215 0.000 2.527 87 S HA 0.368 4.838 4.470 -0.000 0.000 0.222 87 S C 1.817 176.452 174.600 0.058 0.000 0.985 87 S CA 0.949 59.258 58.200 0.181 0.000 0.921 87 S CB 0.241 63.484 63.200 0.071 0.000 0.772 87 S HN 1.662 nan 8.310 nan 0.000 0.529 88 G N 0.745 109.582 108.800 0.062 0.000 2.232 88 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.226 88 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.226 88 G C 0.285 175.085 174.900 -0.166 0.000 0.996 88 G CA -0.146 44.780 45.100 -0.291 0.000 0.626 88 G HN 1.261 nan 8.290 nan 0.000 0.509 89 A N 0.472 123.239 122.820 -0.088 0.000 2.462 89 A HA 0.640 4.960 4.320 -0.000 0.000 0.243 89 A C 0.544 178.097 177.584 -0.051 0.000 1.076 89 A CA 0.135 52.128 52.037 -0.074 0.000 0.773 89 A CB 0.156 19.128 19.000 -0.047 0.000 1.010 89 A HN 0.785 nan 8.150 nan 0.000 0.493 90 I N 3.610 124.139 120.570 -0.069 0.000 2.379 90 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 90 I C -2.018 174.042 176.117 -0.095 0.000 1.063 90 I CA -1.729 59.530 61.300 -0.069 0.000 1.351 90 I CB 1.177 39.132 38.000 -0.075 0.000 1.410 90 I HN 0.410 nan 8.210 nan 0.000 0.505 91 P HA 0.136 nan 4.420 nan 0.000 0.268 91 P C -0.021 177.160 177.300 -0.198 0.000 1.204 91 P CA -0.146 62.888 63.100 -0.110 0.000 0.768 91 P CB 0.755 32.411 31.700 -0.073 0.000 0.842 92 R N 1.965 122.270 120.500 -0.324 0.000 2.350 92 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 92 R C -0.012 175.853 176.300 -0.725 0.000 0.876 92 R CA 0.651 56.368 56.100 -0.638 0.000 1.062 92 R CB 0.412 30.085 30.300 -1.045 0.000 1.263 92 R HN 0.509 nan 8.270 nan 0.000 0.641 93 Y N 0.480 120.674 120.300 -0.177 0.000 2.406 93 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 93 Y C -0.587 175.238 175.900 -0.124 0.000 0.975 93 Y CA -1.157 56.810 58.100 -0.221 0.000 1.056 93 Y CB 2.118 40.404 38.460 -0.289 0.000 1.210 93 Y HN -0.236 nan 8.280 nan 0.000 0.448 94 L N 2.589 123.832 121.223 0.034 0.000 2.370 94 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 94 L C -0.244 176.632 176.870 0.009 0.000 1.002 94 L CA -0.470 54.373 54.840 0.005 0.000 0.818 94 L CB 2.433 44.451 42.059 -0.068 0.000 1.325 94 L HN 0.726 nan 8.230 nan 0.000 0.418 95 S N 0.645 116.368 115.700 0.038 0.000 2.651 95 S HA 0.739 5.209 4.470 -0.000 0.000 0.291 95 S C -0.633 173.983 174.600 0.027 0.000 1.141 95 S CA -0.728 57.509 58.200 0.061 0.000 1.027 95 S CB 1.704 64.957 63.200 0.087 0.000 1.043 95 S HN 0.734 nan 8.310 nan 0.000 0.530 96 C N 2.008 121.358 119.300 0.084 0.000 2.505 96 C HA 0.818 5.278 4.460 -0.000 0.000 0.342 96 C C 0.200 175.219 174.990 0.048 0.000 1.121 96 C CA 0.041 59.065 59.018 0.009 0.000 1.306 96 C CB 0.007 27.744 27.740 -0.006 0.000 1.897 96 C HN 1.186 nan 8.230 nan 0.000 0.446 97 G N 4.781 113.535 108.800 -0.077 0.000 2.487 97 G HA2 0.658 4.618 3.960 -0.000 0.000 0.314 97 G HA3 0.658 4.618 3.960 -0.000 0.000 0.314 97 G C -1.100 173.755 174.900 -0.075 0.000 1.267 97 G CA -0.218 44.879 45.100 -0.006 0.000 0.937 97 G HN 0.637 nan 8.290 nan 0.000 0.481 98 F N 1.558 121.612 119.950 0.174 0.000 2.421 98 F HA 0.535 5.062 4.527 -0.000 0.000 0.337 98 F C 0.536 176.413 175.800 0.128 0.000 1.105 98 F CA -0.602 57.499 58.000 0.169 0.000 1.049 98 F CB 2.141 41.249 39.000 0.180 0.000 1.139 98 F HN 0.150 nan 8.300 nan 0.000 0.479 99 I N 5.163 125.929 120.570 0.327 0.000 2.382 99 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 99 I C -0.972 175.216 176.117 0.118 0.000 1.002 99 I CA -0.380 61.048 61.300 0.214 0.000 1.135 99 I CB 1.144 39.292 38.000 0.248 0.000 1.288 99 I HN 0.353 nan 8.210 nan 0.000 0.448 100 L N 5.725 126.991 121.223 0.071 0.000 2.346 100 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 100 L C 0.040 176.888 176.870 -0.037 0.000 1.007 100 L CA -0.687 54.155 54.840 0.004 0.000 0.818 100 L CB 1.975 44.043 42.059 0.014 0.000 1.284 100 L HN 0.561 nan 8.230 nan 0.000 0.424 101 E N 2.043 122.197 120.200 -0.076 0.000 2.259 101 E HA 0.071 4.421 4.350 -0.000 0.000 0.281 101 E C -0.475 176.105 176.600 -0.034 0.000 1.037 101 E CA -0.676 55.687 56.400 -0.062 0.000 0.854 101 E CB 1.104 30.753 29.700 -0.085 0.000 1.051 101 E HN 0.490 nan 8.360 nan 0.000 0.409 102 E N 2.885 123.073 120.200 -0.020 0.000 2.529 102 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 102 E C 0.645 177.236 176.600 -0.015 0.000 0.966 102 E CA 1.722 58.113 56.400 -0.014 0.000 0.937 102 E CB 0.228 29.924 29.700 -0.007 0.000 0.923 102 E HN 0.745 nan 8.360 nan 0.000 0.468 103 G N 3.271 112.061 108.800 -0.015 0.000 2.176 103 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 103 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 103 G C -0.012 174.879 174.900 -0.015 0.000 0.986 103 G CA -0.043 45.048 45.100 -0.014 0.000 0.643 103 G HN 0.652 nan 8.290 nan 0.000 0.522 104 L N 2.697 123.909 121.223 -0.018 0.000 2.584 104 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 104 L C -1.512 175.349 176.870 -0.016 0.000 1.195 104 L CA -1.172 53.658 54.840 -0.015 0.000 0.920 104 L CB 0.001 42.050 42.059 -0.018 0.000 1.173 104 L HN 0.008 nan 8.230 nan 0.000 0.489 105 P HA 0.034 nan 4.420 nan 0.000 0.264 105 P C 0.644 177.931 177.300 -0.022 0.000 1.193 105 P CA -0.118 62.971 63.100 -0.019 0.000 0.763 105 P CB 0.506 32.193 31.700 -0.021 0.000 0.810 106 M N 1.897 121.480 119.600 -0.028 0.000 2.279 106 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 106 M C 1.239 177.519 176.300 -0.034 0.000 1.062 106 M CA 1.758 57.037 55.300 -0.035 0.000 1.099 106 M CB -1.110 31.468 32.600 -0.037 0.000 1.394 106 M HN 0.383 nan 8.290 nan 0.000 0.426 107 E N -0.471 119.708 120.200 -0.036 0.000 2.077 107 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 107 E C 2.013 178.587 176.600 -0.042 0.000 0.989 107 E CA 1.780 58.153 56.400 -0.045 0.000 0.800 107 E CB -0.690 28.975 29.700 -0.058 0.000 0.746 107 E HN 0.406 nan 8.360 nan 0.000 0.452 108 T N 1.192 115.731 114.554 -0.026 0.000 2.701 108 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 108 T C 1.771 176.532 174.700 0.101 0.000 1.040 108 T CA 1.069 63.187 62.100 0.029 0.000 1.147 108 T CB -0.379 68.524 68.868 0.058 0.000 0.865 108 T HN 0.037 nan 8.240 nan 0.000 0.426 109 L N 1.250 122.496 121.223 0.039 0.000 2.042 109 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 109 L C 2.331 179.194 176.870 -0.011 0.000 1.076 109 L CA 1.865 56.705 54.840 0.000 0.000 0.749 109 L CB -0.509 41.506 42.059 -0.073 0.000 0.893 109 L HN 0.091 nan 8.230 nan 0.000 0.432 110 K N -0.976 119.413 120.400 -0.019 0.000 2.063 110 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 110 K C 2.035 178.648 176.600 0.022 0.000 1.048 110 K CA 1.381 57.651 56.287 -0.028 0.000 0.928 110 K CB -0.272 32.206 32.500 -0.036 0.000 0.713 110 K HN 0.486 nan 8.250 nan 0.000 0.442 111 A N 0.384 123.248 122.820 0.072 0.000 1.902 111 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 111 A C 2.229 179.969 177.584 0.259 0.000 1.181 111 A CA 1.595 53.726 52.037 0.157 0.000 0.623 111 A CB -0.643 18.436 19.000 0.132 0.000 0.818 111 A HN 0.151 nan 8.150 nan 0.000 0.443 112 V N -0.341 119.742 119.914 0.282 0.000 2.255 112 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 112 V C 2.587 178.776 176.094 0.158 0.000 1.051 112 V CA 2.131 64.537 62.300 0.176 0.000 1.018 112 V CB -0.837 31.089 31.823 0.172 0.000 0.641 112 V HN 0.376 nan 8.190 nan 0.000 0.445 113 V N -0.243 119.741 119.914 0.118 0.000 2.407 113 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 113 V C 2.553 178.704 176.094 0.095 0.000 1.055 113 V CA 2.537 64.898 62.300 0.103 0.000 1.049 113 V CB -1.042 30.690 31.823 -0.152 0.000 0.662 113 V HN 0.624 nan 8.190 nan 0.000 0.455 114 T N -0.697 113.887 114.554 0.050 0.000 2.708 114 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 114 T C 2.153 176.904 174.700 0.085 0.000 1.037 114 T CA 1.982 64.112 62.100 0.049 0.000 1.146 114 T CB -0.331 68.557 68.868 0.034 0.000 0.865 114 T HN 0.503 nan 8.240 nan 0.000 0.435 115 S N 0.511 116.265 115.700 0.089 0.000 2.368 115 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 115 S C 2.157 176.793 174.600 0.061 0.000 1.030 115 S CA 1.140 59.376 58.200 0.060 0.000 0.999 115 S CB -0.410 62.806 63.200 0.028 0.000 0.844 115 S HN 0.397 nan 8.310 nan 0.000 0.459 116 M N 0.910 120.576 119.600 0.111 0.000 2.080 116 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 116 M C 2.509 178.883 176.300 0.123 0.000 1.068 116 M CA 1.746 57.111 55.300 0.108 0.000 1.109 116 M CB -0.685 32.055 32.600 0.233 0.000 1.342 116 M HN 0.503 nan 8.290 nan 0.000 0.405 117 A N -0.019 122.972 122.820 0.286 0.000 1.877 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 117 A C 1.936 179.589 177.584 0.115 0.000 1.186 117 A CA 2.155 54.353 52.037 0.268 0.000 0.620 117 A CB -0.710 18.454 19.000 0.273 0.000 0.822 117 A HN 0.496 nan 8.150 nan 0.000 0.443 118 E N -0.370 119.880 120.200 0.083 0.000 2.072 118 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 118 E C 1.962 178.579 176.600 0.028 0.000 0.985 118 E CA 1.959 58.388 56.400 0.048 0.000 0.801 118 E CB -0.485 29.239 29.700 0.040 0.000 0.750 118 E HN 0.516 nan 8.360 nan 0.000 0.452 119 T N 0.296 114.860 114.554 0.016 0.000 2.708 119 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 119 T C 1.875 176.563 174.700 -0.019 0.000 1.037 119 T CA 1.449 63.544 62.100 -0.008 0.000 1.146 119 T CB -0.561 68.290 68.868 -0.029 0.000 0.865 119 T HN 0.349 nan 8.240 nan 0.000 0.435 120 A N 1.688 124.490 122.820 -0.031 0.000 1.877 120 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 120 A C 2.339 179.914 177.584 -0.014 0.000 1.186 120 A CA 1.761 53.769 52.037 -0.048 0.000 0.620 120 A CB -0.643 18.300 19.000 -0.095 0.000 0.822 120 A HN 0.378 nan 8.150 nan 0.000 0.443 121 R N -1.042 119.467 120.500 0.015 0.000 2.083 121 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 121 R C 2.272 178.585 176.300 0.021 0.000 1.137 121 R CA 2.083 58.202 56.100 0.031 0.000 0.951 121 R CB -0.630 29.698 30.300 0.047 0.000 0.851 121 R HN 0.532 nan 8.270 nan 0.000 0.434 122 T N 0.180 114.744 114.554 0.017 0.000 2.759 122 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 122 T C 1.563 176.269 174.700 0.010 0.000 1.042 122 T CA 1.407 63.516 62.100 0.016 0.000 1.140 122 T CB -0.155 68.723 68.868 0.016 0.000 0.864 122 T HN 0.423 nan 8.240 nan 0.000 0.455 123 A N 0.271 123.090 122.820 -0.002 0.000 2.208 123 A HA 0.498 4.818 4.320 -0.000 0.000 0.209 123 A C 1.823 179.394 177.584 -0.021 0.000 1.161 123 A CA 0.775 52.805 52.037 -0.012 0.000 0.782 123 A CB -0.716 18.268 19.000 -0.025 0.000 0.816 123 A HN 0.739 nan 8.150 nan 0.000 0.477 124 G N -0.610 108.183 108.800 -0.012 0.000 2.221 124 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 124 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 124 G C -0.056 174.814 174.900 -0.049 0.000 1.041 124 G CA 0.469 45.560 45.100 -0.014 0.000 0.807 124 G HN 0.491 nan 8.290 nan 0.000 0.502 125 I N 0.644 121.182 120.570 -0.053 0.000 2.377 125 I HA 0.620 4.790 4.170 -0.000 0.000 0.293 125 I C 0.651 176.736 176.117 -0.055 0.000 0.987 125 I CA -0.691 60.554 61.300 -0.092 0.000 1.185 125 I CB 1.931 39.873 38.000 -0.096 0.000 1.341 125 I HN 0.275 nan 8.210 nan 0.000 0.455 126 A N 7.508 130.293 122.820 -0.059 0.000 2.274 126 A HA 0.657 4.977 4.320 -0.000 0.000 0.309 126 A C -0.318 177.256 177.584 -0.016 0.000 1.226 126 A CA -0.485 51.568 52.037 0.025 0.000 0.853 126 A CB 0.245 19.286 19.000 0.068 0.000 1.146 126 A HN 0.694 nan 8.150 nan 0.000 0.518 127 I N 4.119 124.659 120.570 -0.050 0.000 2.294 127 I HA 0.096 4.266 4.170 -0.000 0.000 0.295 127 I C 1.213 177.370 176.117 0.067 0.000 1.098 127 I CA -0.186 61.044 61.300 -0.115 0.000 1.277 127 I CB 1.052 38.754 38.000 -0.497 0.000 1.434 127 I HN 0.607 nan 8.210 nan 0.000 0.498 128 V N 1.389 121.348 119.914 0.074 0.000 3.471 128 V HA 0.238 4.358 4.120 -0.000 0.000 0.258 128 V C 0.652 176.855 176.094 0.181 0.000 1.192 128 V CA 0.516 62.888 62.300 0.120 0.000 1.116 128 V CB 0.258 32.005 31.823 -0.127 0.000 0.792 128 V HN 0.750 nan 8.190 nan 0.000 0.459 129 T N -1.478 113.198 114.554 0.203 0.000 2.786 129 T HA 0.700 5.050 4.350 -0.000 0.000 0.316 129 T C -0.526 174.337 174.700 0.271 0.000 1.503 129 T CA 0.266 62.490 62.100 0.207 0.000 1.019 129 T CB 1.468 70.395 68.868 0.099 0.000 1.415 129 T HN 0.949 nan 8.240 nan 0.000 0.496 130 G N 0.986 109.866 108.800 0.133 0.000 2.489 130 G HA2 0.589 4.549 3.960 -0.000 0.000 0.305 130 G HA3 0.589 4.549 3.960 -0.000 0.000 0.305 130 G C -2.170 172.663 174.900 -0.112 0.000 1.311 130 G CA -0.269 44.869 45.100 0.064 0.000 0.813 130 G HN 0.838 nan 8.290 nan 0.000 0.480 131 D N -1.946 118.404 120.400 -0.084 0.000 2.663 131 D HA 0.623 5.263 4.640 -0.000 0.000 0.233 131 D C -1.102 175.244 176.300 0.076 0.000 1.240 131 D CA -0.123 53.851 54.000 -0.044 0.000 0.774 131 D CB 2.087 42.897 40.800 0.016 0.000 1.443 131 D HN 0.416 nan 8.370 nan 0.000 0.441 132 T N 2.593 117.182 114.554 0.059 0.000 2.881 132 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 132 T C -0.969 173.785 174.700 0.090 0.000 1.000 132 T CA -0.909 61.276 62.100 0.143 0.000 0.978 132 T CB 1.466 70.398 68.868 0.106 0.000 0.997 132 T HN 0.113 nan 8.240 nan 0.000 0.443 133 K N 2.260 122.729 120.400 0.116 0.000 2.324 133 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 133 K C -0.999 175.645 176.600 0.073 0.000 0.932 133 K CA -0.729 55.606 56.287 0.080 0.000 0.799 133 K CB 2.543 35.093 32.500 0.084 0.000 1.154 133 K HN 0.382 nan 8.250 nan 0.000 0.425 134 V N 2.929 122.870 119.914 0.045 0.000 2.459 134 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 134 V C 0.111 176.220 176.094 0.026 0.000 1.029 134 V CA -1.011 61.307 62.300 0.029 0.000 0.874 134 V CB 1.633 33.464 31.823 0.014 0.000 0.985 134 V HN 0.567 nan 8.190 nan 0.000 0.438 135 V N 2.403 122.328 119.914 0.019 0.000 3.096 135 V HA 0.693 4.813 4.120 -0.000 0.000 0.319 135 V C -0.089 176.009 176.094 0.007 0.000 1.103 135 V CA -0.832 61.479 62.300 0.019 0.000 1.016 135 V CB 1.909 33.750 31.823 0.030 0.000 1.090 135 V HN 0.880 nan 8.190 nan 0.000 0.449 136 Q N 1.253 121.059 119.800 0.010 0.000 2.443 136 Q HA 0.313 4.653 4.340 -0.000 0.000 0.232 136 Q C -0.223 175.778 176.000 0.001 0.000 1.026 136 Q CA -0.470 55.337 55.803 0.006 0.000 0.924 136 Q CB 0.494 29.237 28.738 0.009 0.000 1.256 136 Q HN 0.750 nan 8.270 nan 0.000 0.519 137 R N -0.259 120.240 120.500 -0.001 0.000 2.523 137 R HA 0.132 4.471 4.340 -0.000 0.000 0.281 137 R C 1.062 177.364 176.300 0.003 0.000 0.969 137 R CA 1.433 57.531 56.100 -0.003 0.000 1.093 137 R CB -0.402 29.897 30.300 -0.001 0.000 0.917 137 R HN 1.043 nan 8.270 nan 0.000 0.408 138 G N 1.459 110.261 108.800 0.003 0.000 2.241 138 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.244 138 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.244 138 G C 0.789 175.704 174.900 0.025 0.000 0.998 138 G CA 0.249 45.358 45.100 0.014 0.000 0.621 138 G HN 0.706 nan 8.290 nan 0.000 0.519 139 A N -0.299 122.534 122.820 0.022 0.000 2.178 139 A HA 0.802 5.122 4.320 -0.000 0.000 0.211 139 A C 1.224 178.844 177.584 0.059 0.000 1.157 139 A CA 1.815 53.876 52.037 0.040 0.000 0.780 139 A CB -0.068 18.953 19.000 0.035 0.000 0.828 139 A HN 2.261 nan 8.150 nan 0.000 0.476 140 A N -0.638 122.188 122.820 0.010 0.000 2.574 140 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 140 A C -1.663 175.825 177.584 -0.160 0.000 1.062 140 A CA -0.462 51.542 52.037 -0.055 0.000 0.686 140 A CB 0.733 19.616 19.000 -0.195 0.000 1.285 140 A HN -0.000 nan 8.150 nan 0.000 0.403 141 D N 1.614 121.898 120.400 -0.193 0.000 2.508 141 D HA 0.353 4.993 4.640 -0.000 0.000 0.224 141 D C 0.851 177.004 176.300 -0.246 0.000 1.171 141 D CA 0.702 54.633 54.000 -0.116 0.000 1.006 141 D CB -0.642 40.206 40.800 0.079 0.000 1.073 141 D HN 0.591 nan 8.370 nan 0.000 0.513 142 K N 0.035 120.319 120.400 -0.194 0.000 10.062 142 K HA -0.297 4.023 4.320 -0.000 0.000 0.515 142 K C -0.051 176.439 176.600 -0.183 0.000 0.373 142 K CA 1.336 57.545 56.287 -0.130 0.000 1.953 142 K CB -1.067 31.414 32.500 -0.031 0.000 0.729 142 K HN 0.386 nan 8.250 nan 0.000 1.124 143 L N 0.177 121.243 121.223 -0.262 0.000 2.641 143 L HA 0.549 4.889 4.340 -0.000 0.000 0.261 143 L C -1.820 175.008 176.870 -0.070 0.000 0.926 143 L CA -0.521 54.240 54.840 -0.132 0.000 0.917 143 L CB 1.576 43.684 42.059 0.081 0.000 1.361 143 L HN 0.125 nan 8.230 nan 0.000 0.417 144 F N 5.108 125.161 119.950 0.171 0.000 2.546 144 F HA 0.743 5.270 4.527 -0.000 0.000 0.320 144 F C -0.128 175.765 175.800 0.155 0.000 1.076 144 F CA -1.150 56.938 58.000 0.145 0.000 0.928 144 F CB 1.903 40.963 39.000 0.100 0.000 1.189 144 F HN 0.200 nan 8.300 nan 0.000 0.465 145 I N 2.293 123.057 120.570 0.324 0.000 2.533 145 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 145 I C -0.727 175.483 176.117 0.154 0.000 1.056 145 I CA -0.739 60.630 61.300 0.114 0.000 1.057 145 I CB 2.094 40.089 38.000 -0.009 0.000 1.240 145 I HN 0.508 nan 8.210 nan 0.000 0.423 146 N N 4.130 122.857 118.700 0.044 0.000 2.362 146 N HA 0.507 5.247 4.740 -0.000 0.000 0.298 146 N C -1.215 174.308 175.510 0.022 0.000 1.048 146 N CA -0.121 52.963 53.050 0.057 0.000 0.858 146 N CB 2.141 40.636 38.487 0.014 0.000 1.218 146 N HN 0.742 nan 8.380 nan 0.000 0.488 147 T N -0.113 114.493 114.554 0.087 0.000 2.893 147 T HA 0.824 5.174 4.350 -0.000 0.000 0.291 147 T C -0.641 174.072 174.700 0.022 0.000 1.028 147 T CA -0.878 61.240 62.100 0.030 0.000 0.995 147 T CB 1.766 70.635 68.868 0.001 0.000 1.051 147 T HN 0.525 nan 8.240 nan 0.000 0.470 148 A N 1.107 123.937 122.820 0.017 0.000 2.401 148 A HA 1.011 5.331 4.320 -0.000 0.000 0.310 148 A C 0.064 177.694 177.584 0.076 0.000 1.075 148 A CA -0.621 51.419 52.037 0.005 0.000 0.746 148 A CB 1.599 20.632 19.000 0.054 0.000 1.277 148 A HN 1.472 nan 8.150 nan 0.000 0.425 149 G N 0.222 109.070 108.800 0.080 0.000 2.672 149 G HA2 0.745 4.705 3.960 -0.000 0.000 0.292 149 G HA3 0.745 4.705 3.960 -0.000 0.000 0.292 149 G C -0.773 174.253 174.900 0.211 0.000 1.375 149 G CA -0.325 44.844 45.100 0.114 0.000 0.890 149 G HN 1.477 nan 8.290 nan 0.000 0.476 150 M N -0.227 119.465 119.600 0.155 0.000 2.569 150 M HA 0.885 5.365 4.480 -0.000 0.000 0.279 150 M C -0.532 175.787 176.300 0.031 0.000 1.253 150 M CA -0.817 54.573 55.300 0.151 0.000 0.867 150 M CB 2.327 35.031 32.600 0.174 0.000 1.727 150 M HN 1.396 nan 8.290 nan 0.000 0.467 151 G N 0.455 109.264 108.800 0.016 0.000 2.601 151 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 151 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 151 G C -2.149 172.735 174.900 -0.027 0.000 1.456 151 G CA -0.422 44.649 45.100 -0.048 0.000 0.804 151 G HN 1.062 nan 8.290 nan 0.000 0.499 152 A N 0.405 123.196 122.820 -0.048 0.000 2.301 152 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 152 A C 0.145 177.687 177.584 -0.069 0.000 1.185 152 A CA -0.473 51.538 52.037 -0.043 0.000 0.830 152 A CB 0.157 19.133 19.000 -0.039 0.000 1.112 152 A HN 0.655 nan 8.150 nan 0.000 0.508 153 I N 3.988 124.513 120.570 -0.075 0.000 2.352 153 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 153 I C -2.097 173.926 176.117 -0.155 0.000 1.036 153 I CA -1.879 59.345 61.300 -0.128 0.000 1.336 153 I CB 1.217 39.142 38.000 -0.124 0.000 1.407 153 I HN 0.408 nan 8.210 nan 0.000 0.497 154 P HA -0.020 nan 4.420 nan 0.000 0.264 154 P C 0.736 177.896 177.300 -0.233 0.000 1.183 154 P CA 0.265 63.249 63.100 -0.194 0.000 0.763 154 P CB 0.474 32.042 31.700 -0.221 0.000 0.807 155 T N 1.251 115.706 114.554 -0.165 0.000 2.803 155 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 155 T C 1.286 175.831 174.700 -0.258 0.000 1.052 155 T CA 1.880 63.895 62.100 -0.142 0.000 1.136 155 T CB -0.723 68.111 68.868 -0.056 0.000 0.864 155 T HN 0.605 nan 8.240 nan 0.000 0.467 156 N N 1.028 119.565 118.700 -0.273 0.000 2.461 156 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 156 N C 0.157 175.319 175.510 -0.581 0.000 1.134 156 N CA 0.116 52.983 53.050 -0.306 0.000 0.878 156 N CB -0.494 37.912 38.487 -0.135 0.000 0.972 156 N HN 0.383 nan 8.380 nan 0.000 0.456 157 I N 1.719 121.853 120.570 -0.727 0.000 2.304 157 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 157 I C -0.179 175.408 176.117 -0.883 0.000 1.018 157 I CA -0.533 60.269 61.300 -0.829 0.000 1.260 157 I CB 0.580 38.010 38.000 -0.949 0.000 1.390 157 I HN 0.084 nan 8.210 nan 0.000 0.475 158 H N 5.828 124.739 119.070 -0.264 0.000 2.317 158 H HA 0.174 4.730 4.556 -0.000 0.000 0.231 158 H C -1.106 174.281 175.328 0.098 0.000 1.442 158 H CA -0.539 55.461 56.048 -0.080 0.000 1.336 158 H CB 0.046 29.793 29.762 -0.025 0.000 1.533 158 H HN 0.455 nan 8.280 nan 0.000 0.522 159 W N 1.414 122.732 121.300 0.031 0.000 2.322 159 W HA 0.527 5.187 4.660 0.000 0.000 0.307 159 W C 0.653 177.175 176.519 0.004 0.000 1.220 159 W CA -0.725 56.623 57.345 0.004 0.000 1.210 159 W CB 1.516 30.970 29.460 -0.010 0.000 1.223 159 W HN 0.522 nan 8.180 nan 0.000 0.511 160 G N 0.457 109.365 108.800 0.181 0.000 2.752 160 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 160 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 160 G C 0.193 175.067 174.900 -0.044 0.000 1.434 160 G CA -0.203 44.944 45.100 0.078 0.000 1.004 160 G HN 0.518 nan 8.290 nan 0.000 0.560 161 A N 1.454 124.224 122.820 -0.082 0.000 2.024 161 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 161 A C 2.247 179.743 177.584 -0.147 0.000 1.164 161 A CA 2.198 54.090 52.037 -0.241 0.000 0.643 161 A CB -0.217 18.755 19.000 -0.046 0.000 0.806 161 A HN 0.829 nan 8.150 nan 0.000 0.451 162 Q N 0.372 120.140 119.800 -0.053 0.000 2.291 162 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 162 Q C 1.525 177.497 176.000 -0.046 0.000 0.970 162 Q CA 1.987 57.770 55.803 -0.033 0.000 0.876 162 Q CB -1.568 27.167 28.738 -0.004 0.000 0.935 162 Q HN 0.657 nan 8.270 nan 0.000 0.455 163 T N -1.433 113.087 114.554 -0.057 0.000 3.118 163 T HA 0.206 4.556 4.350 -0.000 0.000 0.260 163 T C 1.055 175.711 174.700 -0.073 0.000 1.139 163 T CA -0.270 61.800 62.100 -0.049 0.000 1.085 163 T CB -0.261 68.596 68.868 -0.019 0.000 0.934 163 T HN 0.153 nan 8.240 nan 0.000 0.518 164 L N 3.047 124.199 121.223 -0.119 0.000 2.456 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 164 L C 0.750 177.573 176.870 -0.078 0.000 1.189 164 L CA -0.264 54.499 54.840 -0.129 0.000 0.846 164 L CB 0.356 42.294 42.059 -0.201 0.000 1.111 164 L HN 0.394 nan 8.230 nan 0.000 0.475 165 T N -0.790 113.726 114.554 -0.064 0.000 2.883 165 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 165 T C -0.268 174.409 174.700 -0.038 0.000 1.117 165 T CA -0.889 61.185 62.100 -0.043 0.000 1.006 165 T CB 1.677 70.524 68.868 -0.034 0.000 1.191 165 T HN 0.668 nan 8.240 nan 0.000 0.508 166 A N 0.002 122.806 122.820 -0.028 0.000 2.567 166 A HA 0.513 4.833 4.320 -0.000 0.000 0.240 166 A C 1.615 179.186 177.584 -0.023 0.000 1.053 166 A CA 0.702 52.725 52.037 -0.023 0.000 0.755 166 A CB -1.372 17.617 19.000 -0.018 0.000 0.978 166 A HN 2.419 nan 8.150 nan 0.000 0.507 167 G N 2.133 110.919 108.800 -0.022 0.000 2.259 167 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 167 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 167 G C -0.002 174.882 174.900 -0.025 0.000 1.001 167 G CA 0.184 45.272 45.100 -0.021 0.000 0.627 167 G HN 0.809 nan 8.290 nan 0.000 0.501 168 D N 0.774 121.154 120.400 -0.033 0.000 2.423 168 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 168 D C 0.804 177.083 176.300 -0.035 0.000 1.142 168 D CA 0.404 54.378 54.000 -0.042 0.000 0.884 168 D CB 0.905 41.666 40.800 -0.064 0.000 1.199 168 D HN 0.387 nan 8.370 nan 0.000 0.438 169 I N 1.611 122.159 120.570 -0.036 0.000 2.412 169 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 169 I C -0.204 175.900 176.117 -0.021 0.000 0.987 169 I CA -0.778 60.506 61.300 -0.027 0.000 1.180 169 I CB 1.100 39.083 38.000 -0.029 0.000 1.340 169 I HN 0.008 nan 8.210 nan 0.000 0.455 170 L N 6.859 128.081 121.223 -0.002 0.000 2.295 170 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 170 L C -0.863 176.007 176.870 0.001 0.000 1.035 170 L CA -0.610 54.244 54.840 0.023 0.000 0.806 170 L CB 1.159 43.251 42.059 0.054 0.000 1.214 170 L HN 0.355 nan 8.230 nan 0.000 0.426 171 L N 3.293 124.513 121.223 -0.005 0.000 2.333 171 L HA 0.742 5.082 4.340 -0.000 0.000 0.263 171 L C -0.262 176.597 176.870 -0.018 0.000 1.014 171 L CA -0.766 54.060 54.840 -0.022 0.000 0.820 171 L CB 2.293 44.322 42.059 -0.049 0.000 1.352 171 L HN 0.378 nan 8.230 nan 0.000 0.421 172 V N -2.001 117.902 119.914 -0.018 0.000 2.815 172 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 172 V C 0.633 176.721 176.094 -0.009 0.000 1.064 172 V CA -0.010 62.279 62.300 -0.018 0.000 0.952 172 V CB 1.628 33.442 31.823 -0.014 0.000 1.020 172 V HN 0.852 nan 8.190 nan 0.000 0.439 173 S N 1.050 116.745 115.700 -0.008 0.000 2.593 173 S HA 0.566 5.036 4.470 -0.000 0.000 0.217 173 S C 0.754 175.378 174.600 0.040 0.000 0.966 173 S CA 0.372 58.575 58.200 0.005 0.000 0.914 173 S CB -0.399 62.794 63.200 -0.011 0.000 0.776 173 S HN 1.961 nan 8.310 nan 0.000 0.523 174 G N 0.729 109.551 108.800 0.037 0.000 2.427 174 G HA2 0.431 4.391 3.960 -0.000 0.000 0.306 174 G HA3 0.431 4.391 3.960 -0.000 0.000 0.306 174 G C -0.758 174.165 174.900 0.038 0.000 1.280 174 G CA -0.224 44.906 45.100 0.049 0.000 0.837 174 G HN 0.478 nan 8.290 nan 0.000 0.482 175 T N -0.565 114.014 114.554 0.041 0.000 2.926 175 T HA 0.539 4.889 4.350 -0.000 0.000 0.307 175 T C 0.410 175.135 174.700 0.041 0.000 1.059 175 T CA -0.244 61.879 62.100 0.037 0.000 1.122 175 T CB 0.663 69.555 68.868 0.040 0.000 0.972 175 T HN 0.510 nan 8.240 nan 0.000 0.545 176 L N 2.464 123.708 121.223 0.034 0.000 2.312 176 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 176 L C 1.549 178.474 176.870 0.090 0.000 1.070 176 L CA -0.190 54.674 54.840 0.040 0.000 0.805 176 L CB 0.990 43.048 42.059 -0.002 0.000 1.174 176 L HN 1.163 nan 8.230 nan 0.000 0.434 177 G N 1.280 110.166 108.800 0.143 0.000 2.157 177 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 177 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 177 G C 0.579 175.614 174.900 0.226 0.000 0.979 177 G CA 0.236 45.511 45.100 0.292 0.000 0.650 177 G HN 0.769 nan 8.290 nan 0.000 0.529 178 D N -0.288 120.197 120.400 0.142 0.000 2.104 178 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 178 D C 1.671 178.007 176.300 0.060 0.000 0.994 178 D CA 1.785 55.842 54.000 0.096 0.000 0.830 178 D CB -0.052 40.804 40.800 0.094 0.000 0.959 178 D HN 0.671 nan 8.370 nan 0.000 0.452 179 H N 0.419 119.489 119.070 0.001 0.000 2.270 179 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 179 H C 2.187 177.431 175.328 -0.140 0.000 1.077 179 H CA 2.438 58.448 56.048 -0.062 0.000 1.294 179 H CB -0.564 29.165 29.762 -0.055 0.000 1.371 179 H HN 0.101 nan 8.280 nan 0.000 0.491 180 G N 0.069 108.805 108.800 -0.106 0.000 2.476 180 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 180 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 180 G C 1.914 176.503 174.900 -0.517 0.000 1.164 180 G CA 1.211 46.132 45.100 -0.298 0.000 0.768 180 G HN 0.641 nan 8.290 nan 0.000 0.560 181 A N 0.104 122.651 122.820 -0.455 0.000 1.902 181 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 181 A C 2.538 179.967 177.584 -0.258 0.000 1.181 181 A CA 2.494 54.297 52.037 -0.390 0.000 0.623 181 A CB -0.996 17.937 19.000 -0.112 0.000 0.818 181 A HN 0.314 nan 8.150 nan 0.000 0.443 182 T N 0.604 115.025 114.554 -0.222 0.000 2.652 182 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 182 T C 1.780 176.339 174.700 -0.235 0.000 1.039 182 T CA 1.617 63.608 62.100 -0.181 0.000 1.153 182 T CB -0.310 68.469 68.868 -0.149 0.000 0.863 182 T HN 0.319 nan 8.240 nan 0.000 0.428 183 I N 0.999 121.336 120.570 -0.388 0.000 2.252 183 I HA -0.034 4.136 4.170 -0.000 0.000 0.245 183 I C 2.360 178.334 176.117 -0.239 0.000 1.102 183 I CA 1.024 62.115 61.300 -0.348 0.000 1.385 183 I CB -1.452 36.262 38.000 -0.476 0.000 1.064 183 I HN 0.259 nan 8.210 nan 0.000 0.414 184 L N 0.607 121.663 121.223 -0.278 0.000 2.046 184 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 184 L C 2.362 179.143 176.870 -0.149 0.000 1.077 184 L CA 1.788 56.491 54.840 -0.227 0.000 0.747 184 L CB -0.700 41.164 42.059 -0.326 0.000 0.896 184 L HN 0.317 nan 8.230 nan 0.000 0.432 185 N N 0.194 118.811 118.700 -0.139 0.000 2.120 185 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 185 N C 1.866 177.343 175.510 -0.055 0.000 1.024 185 N CA 1.266 54.268 53.050 -0.080 0.000 0.852 185 N CB -0.100 38.349 38.487 -0.063 0.000 1.003 185 N HN 0.202 nan 8.380 nan 0.000 0.424 186 L N -0.092 121.094 121.223 -0.061 0.000 2.005 186 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 186 L C 2.562 179.417 176.870 -0.025 0.000 1.072 186 L CA 0.982 55.806 54.840 -0.028 0.000 0.744 186 L CB -0.268 41.782 42.059 -0.014 0.000 0.895 186 L HN 0.243 nan 8.230 nan 0.000 0.433 187 R N 0.028 120.500 120.500 -0.047 0.000 2.090 187 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 187 R C 1.602 177.885 176.300 -0.029 0.000 1.110 187 R CA 1.022 57.102 56.100 -0.034 0.000 0.973 187 R CB -0.190 30.080 30.300 -0.050 0.000 0.869 187 R HN 0.512 nan 8.270 nan 0.000 0.440 188 E N 0.677 120.853 120.200 -0.040 0.000 2.481 188 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 188 E C -0.439 176.149 176.600 -0.021 0.000 1.027 188 E CA -0.190 56.192 56.400 -0.030 0.000 0.900 188 E CB 0.366 30.043 29.700 -0.038 0.000 0.993 188 E HN 0.190 nan 8.360 nan 0.000 0.482 189 Q N 0.532 120.321 119.800 -0.020 0.000 2.448 189 Q HA -0.193 4.147 4.340 -0.000 0.000 0.356 189 Q C 0.440 176.434 176.000 -0.011 0.000 1.430 189 Q CA 0.086 55.883 55.803 -0.011 0.000 1.011 189 Q CB -1.380 27.356 28.738 -0.005 0.000 1.203 189 Q HN 0.421 nan 8.270 nan 0.000 0.351 190 L N -0.962 120.252 121.223 -0.016 0.000 2.591 190 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 190 L C 1.364 178.231 176.870 -0.005 0.000 1.133 190 L CA 0.687 55.521 54.840 -0.011 0.000 0.880 190 L CB 0.132 42.181 42.059 -0.018 0.000 1.033 190 L HN 0.743 nan 8.230 nan 0.000 0.450 191 G N 0.880 109.678 108.800 -0.004 0.000 2.203 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 191 G C 0.155 175.057 174.900 0.002 0.000 1.058 191 G CA -0.108 44.992 45.100 0.000 0.000 0.781 191 G HN 0.305 nan 8.290 nan 0.000 0.496 192 L N -0.021 121.202 121.223 0.000 0.000 3.267 192 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 192 L C 0.079 176.952 176.870 0.005 0.000 1.260 192 L CA -0.771 54.071 54.840 0.003 0.000 1.034 192 L CB 0.436 42.496 42.059 0.001 0.000 1.413 192 L HN 0.026 nan 8.230 nan 0.000 0.594 193 D N 1.298 121.702 120.400 0.006 0.000 2.525 193 D HA 0.237 4.877 4.640 -0.000 0.000 0.235 193 D C 1.359 177.668 176.300 0.015 0.000 1.137 193 D CA 1.667 55.674 54.000 0.012 0.000 0.868 193 D CB 1.165 41.973 40.800 0.013 0.000 1.180 193 D HN 0.349 nan 8.370 nan 0.000 0.465 194 G N 2.406 111.218 108.800 0.020 0.000 2.199 194 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 194 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 194 G C 0.882 175.795 174.900 0.021 0.000 0.982 194 G CA 0.435 45.547 45.100 0.021 0.000 0.632 194 G HN 0.548 nan 8.290 nan 0.000 0.529 195 E N -0.794 119.417 120.200 0.019 0.000 2.340 195 E HA 0.372 4.722 4.350 -0.000 0.000 0.198 195 E C 0.777 177.391 176.600 0.023 0.000 0.961 195 E CA 0.008 56.420 56.400 0.019 0.000 0.905 195 E CB 0.468 30.178 29.700 0.016 0.000 0.884 195 E HN 0.478 nan 8.360 nan 0.000 0.491 196 L N 1.327 122.564 121.223 0.023 0.000 2.317 196 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 196 L C -0.830 176.065 176.870 0.040 0.000 1.024 196 L CA -0.827 54.027 54.840 0.024 0.000 0.810 196 L CB 2.000 44.059 42.059 0.001 0.000 1.240 196 L HN -0.202 nan 8.230 nan 0.000 0.427 197 V N 1.322 121.269 119.914 0.054 0.000 2.760 197 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 197 V C -0.053 176.109 176.094 0.113 0.000 1.077 197 V CA -0.690 61.663 62.300 0.088 0.000 0.910 197 V CB 2.102 33.973 31.823 0.080 0.000 1.008 197 V HN 0.794 nan 8.190 nan 0.000 0.424 198 S N 1.915 117.726 115.700 0.185 0.000 2.568 198 S HA 0.070 4.540 4.470 -0.000 0.000 0.282 198 S C 0.755 175.485 174.600 0.216 0.000 1.338 198 S CA 0.214 58.569 58.200 0.259 0.000 1.045 198 S CB 0.553 64.061 63.200 0.513 0.000 0.873 198 S HN 0.958 nan 8.310 nan 0.000 0.516 199 D N 1.490 122.005 120.400 0.192 0.000 2.342 199 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 199 D C 0.961 177.323 176.300 0.102 0.000 1.101 199 D CA -0.368 53.707 54.000 0.124 0.000 0.837 199 D CB -1.585 39.273 40.800 0.096 0.000 0.938 199 D HN 0.539 nan 8.370 nan 0.000 0.508 200 C N 0.629 120.010 119.300 0.134 0.000 2.517 200 C HA 0.654 5.114 4.460 -0.000 0.000 0.403 200 C C 0.534 175.557 174.990 0.055 0.000 1.467 200 C CA -0.813 58.253 59.018 0.080 0.000 1.542 200 C CB -1.432 26.385 27.740 0.129 0.000 2.482 200 C HN 0.535 nan 8.230 nan 0.000 0.610 201 A N 3.769 126.605 122.820 0.028 0.000 2.605 201 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 201 A C -0.839 176.750 177.584 0.009 0.000 1.062 201 A CA -0.541 51.511 52.037 0.025 0.000 0.682 201 A CB 0.686 19.712 19.000 0.044 0.000 1.278 201 A HN 1.349 nan 8.150 nan 0.000 0.410 202 V N 2.630 122.549 119.914 0.007 0.000 2.455 202 V HA 0.161 4.281 4.120 -0.000 0.000 0.273 202 V C 0.928 177.023 176.094 0.002 0.000 1.045 202 V CA 0.238 62.536 62.300 -0.003 0.000 0.976 202 V CB 0.789 32.607 31.823 -0.008 0.000 0.993 202 V HN 0.756 nan 8.190 nan 0.000 0.475 203 L N 3.414 124.632 121.223 -0.010 0.000 2.607 203 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 203 L C 2.235 179.077 176.870 -0.046 0.000 1.123 203 L CA 0.223 55.046 54.840 -0.028 0.000 0.890 203 L CB -0.260 41.785 42.059 -0.024 0.000 1.103 203 L HN 0.784 nan 8.230 nan 0.000 0.468 204 T N 0.733 115.272 114.554 -0.024 0.000 2.653 204 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 204 T C -0.530 174.147 174.700 -0.039 0.000 1.035 204 T CA 1.615 63.705 62.100 -0.017 0.000 1.154 204 T CB -1.088 67.772 68.868 -0.012 0.000 0.862 204 T HN 0.255 nan 8.240 nan 0.000 0.441 205 P HA 0.014 nan 4.420 nan 0.000 0.217 205 P C 1.613 178.731 177.300 -0.303 0.000 1.150 205 P CA 0.478 63.539 63.100 -0.065 0.000 0.832 205 P CB -0.142 31.610 31.700 0.088 0.000 0.787 206 L N -0.704 120.226 121.223 -0.489 0.000 2.027 206 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 206 L C 2.186 178.930 176.870 -0.210 0.000 1.074 206 L CA 1.665 56.175 54.840 -0.550 0.000 0.745 206 L CB -1.150 40.673 42.059 -0.393 0.000 0.898 206 L HN -0.166 nan 8.230 nan 0.000 0.433 207 I N -0.563 119.943 120.570 -0.107 0.000 2.264 207 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 207 I C 2.188 178.349 176.117 0.072 0.000 1.111 207 I CA 0.884 62.183 61.300 -0.001 0.000 1.382 207 I CB -0.421 37.618 38.000 0.067 0.000 1.060 207 I HN 0.370 nan 8.210 nan 0.000 0.418 208 Q N 0.200 120.020 119.800 0.034 0.000 2.437 208 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 208 Q C 2.276 178.307 176.000 0.051 0.000 0.972 208 Q CA 1.721 57.558 55.803 0.056 0.000 0.903 208 Q CB -0.606 28.148 28.738 0.027 0.000 0.967 208 Q HN 0.663 nan 8.270 nan 0.000 0.486 209 T N -2.454 112.113 114.554 0.020 0.000 2.962 209 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 209 T C 1.732 176.460 174.700 0.048 0.000 1.088 209 T CA 0.680 62.799 62.100 0.032 0.000 1.127 209 T CB -0.109 68.770 68.868 0.018 0.000 0.883 209 T HN 0.215 nan 8.240 nan 0.000 0.493 210 L N -0.472 120.795 121.223 0.074 0.000 2.554 210 L HA 0.369 4.709 4.340 -0.000 0.000 0.225 210 L C 2.953 179.981 176.870 0.264 0.000 1.104 210 L CA -0.181 54.720 54.840 0.101 0.000 0.866 210 L CB -0.437 41.613 42.059 -0.015 0.000 1.047 210 L HN 0.148 nan 8.230 nan 0.000 0.468 211 R N 1.079 121.740 120.500 0.269 0.000 2.113 211 R HA -0.217 4.123 4.340 -0.000 0.000 0.244 211 R C 0.772 177.157 176.300 0.141 0.000 1.142 211 R CA 2.096 58.330 56.100 0.223 0.000 0.953 211 R CB -0.027 30.318 30.300 0.074 0.000 0.860 211 R HN 0.322 nan 8.270 nan 0.000 0.438 212 D N -0.126 120.334 120.400 0.101 0.000 2.363 212 D HA 0.143 4.783 4.640 -0.000 0.000 0.214 212 D C -0.072 176.273 176.300 0.075 0.000 1.093 212 D CA 0.091 54.129 54.000 0.063 0.000 0.837 212 D CB 0.322 41.143 40.800 0.035 0.000 0.948 212 D HN 0.255 nan 8.370 nan 0.000 0.507 213 I N 2.838 123.472 120.570 0.106 0.000 2.337 213 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 213 I C -2.208 173.971 176.117 0.102 0.000 1.046 213 I CA -1.745 59.603 61.300 0.081 0.000 1.324 213 I CB 0.946 38.980 38.000 0.055 0.000 1.409 213 I HN -0.386 nan 8.210 nan 0.000 0.494 214 P HA 0.181 nan 4.420 nan 0.000 0.271 214 P C 0.762 178.093 177.300 0.053 0.000 1.220 214 P CA 0.315 63.458 63.100 0.071 0.000 0.768 214 P CB 0.998 32.726 31.700 0.047 0.000 0.848 215 G N 1.364 110.199 108.800 0.058 0.000 2.316 215 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.203 215 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.203 215 G C -0.090 174.810 174.900 -0.001 0.000 0.999 215 G CA -0.375 44.738 45.100 0.022 0.000 0.649 215 G HN 0.502 nan 8.290 nan 0.000 0.489 216 V N 2.038 121.962 119.914 0.016 0.000 2.479 216 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 216 V C 1.251 177.293 176.094 -0.087 0.000 1.031 216 V CA 1.129 63.359 62.300 -0.118 0.000 1.038 216 V CB 1.325 33.016 31.823 -0.220 0.000 0.981 216 V HN 0.429 nan 8.190 nan 0.000 0.478 217 K N 3.238 123.531 120.400 -0.179 0.000 2.387 217 K HA 0.564 4.884 4.320 -0.000 0.000 0.197 217 K C 0.355 176.880 176.600 -0.126 0.000 1.127 217 K CA 0.646 56.888 56.287 -0.074 0.000 0.950 217 K CB 1.067 33.513 32.500 -0.089 0.000 1.017 217 K HN 0.723 nan 8.250 nan 0.000 0.519 218 A N 1.120 123.762 122.820 -0.297 0.000 2.604 218 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 218 A C -2.185 175.264 177.584 -0.226 0.000 1.067 218 A CA -0.630 51.259 52.037 -0.247 0.000 0.683 218 A CB 1.582 20.314 19.000 -0.448 0.000 1.281 218 A HN 0.057 nan 8.150 nan 0.000 0.407 219 L N 1.068 122.257 121.223 -0.056 0.000 2.516 219 L HA 0.735 5.075 4.340 -0.000 0.000 0.267 219 L C -0.745 176.195 176.870 0.117 0.000 0.957 219 L CA 0.061 54.881 54.840 -0.033 0.000 0.860 219 L CB 1.651 43.548 42.059 -0.270 0.000 1.265 219 L HN 0.834 nan 8.230 nan 0.000 0.403 220 R N 2.029 122.603 120.500 0.122 0.000 2.795 220 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 220 R C -1.367 174.926 176.300 -0.011 0.000 0.981 220 R CA -0.965 55.171 56.100 0.060 0.000 0.917 220 R CB 2.030 32.346 30.300 0.026 0.000 1.202 220 R HN 0.760 nan 8.270 nan 0.000 0.469 221 D N 0.242 120.632 120.400 -0.016 0.000 2.387 221 D HA 0.393 5.033 4.640 -0.000 0.000 0.251 221 D C -0.517 175.749 176.300 -0.057 0.000 1.141 221 D CA -0.708 53.273 54.000 -0.032 0.000 0.987 221 D CB 1.025 41.813 40.800 -0.019 0.000 1.116 221 D HN 0.501 nan 8.370 nan 0.000 0.491 222 A N 0.379 123.167 122.820 -0.053 0.000 3.204 222 A HA 0.453 4.773 4.320 -0.000 0.000 0.327 222 A C 0.729 178.289 177.584 -0.040 0.000 0.998 222 A CA -0.305 51.694 52.037 -0.062 0.000 0.891 222 A CB -0.647 18.313 19.000 -0.065 0.000 1.061 222 A HN 0.625 nan 8.150 nan 0.000 0.478 223 T N -1.240 113.286 114.554 -0.046 0.000 3.306 223 T HA 0.165 4.515 4.350 -0.000 0.000 0.187 223 T C 0.982 175.662 174.700 -0.033 0.000 0.759 223 T CA -0.006 62.067 62.100 -0.045 0.000 2.541 223 T CB -0.328 68.504 68.868 -0.060 0.000 1.975 223 T HN 0.485 nan 8.240 nan 0.000 0.370 224 R N 1.898 122.370 120.500 -0.048 0.000 2.502 224 R HA 0.295 4.635 4.340 -0.000 0.000 0.292 224 R C 1.308 177.586 176.300 -0.037 0.000 0.998 224 R CA 1.097 57.173 56.100 -0.041 0.000 1.056 224 R CB -0.486 29.776 30.300 -0.062 0.000 0.939 224 R HN 1.062 nan 8.270 nan 0.000 0.411 225 G N 2.609 111.398 108.800 -0.019 0.000 2.205 225 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 225 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 225 G C 0.696 175.580 174.900 -0.026 0.000 0.980 225 G CA 0.282 45.364 45.100 -0.028 0.000 0.632 225 G HN 1.427 nan 8.290 nan 0.000 0.533 226 G N -1.464 107.327 108.800 -0.015 0.000 2.601 226 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.261 226 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.261 226 G C 1.101 175.968 174.900 -0.056 0.000 1.289 226 G CA 1.303 46.394 45.100 -0.015 0.000 0.920 226 G HN 1.304 nan 8.290 nan 0.000 0.571 227 V N 0.843 120.720 119.914 -0.062 0.000 2.407 227 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 227 V C 2.749 178.790 176.094 -0.088 0.000 1.055 227 V CA 2.619 64.862 62.300 -0.095 0.000 1.049 227 V CB -0.721 31.053 31.823 -0.081 0.000 0.662 227 V HN 0.773 nan 8.190 nan 0.000 0.455 228 N N 0.965 119.636 118.700 -0.048 0.000 2.061 228 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 228 N C 1.813 177.369 175.510 0.076 0.000 1.030 228 N CA 2.080 55.143 53.050 0.022 0.000 0.856 228 N CB -0.362 38.122 38.487 -0.005 0.000 1.023 228 N HN 0.446 nan 8.380 nan 0.000 0.424 229 A N 0.102 122.910 122.820 -0.020 0.000 1.902 229 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 229 A C 2.574 180.120 177.584 -0.063 0.000 1.181 229 A CA 1.621 53.638 52.037 -0.035 0.000 0.623 229 A CB -0.843 18.119 19.000 -0.063 0.000 0.818 229 A HN 0.166 nan 8.150 nan 0.000 0.443 230 V N 0.419 120.235 119.914 -0.163 0.000 2.295 230 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 230 V C 2.771 178.574 176.094 -0.485 0.000 1.049 230 V CA 2.153 64.228 62.300 -0.374 0.000 1.024 230 V CB -1.071 30.456 31.823 -0.494 0.000 0.648 230 V HN 0.605 nan 8.190 nan 0.000 0.447 231 V N -1.473 118.252 119.914 -0.315 0.000 2.427 231 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 231 V C 2.212 178.239 176.094 -0.113 0.000 1.051 231 V CA 2.261 64.431 62.300 -0.215 0.000 1.048 231 V CB -1.363 30.370 31.823 -0.149 0.000 0.666 231 V HN 0.578 nan 8.190 nan 0.000 0.456 232 H N 0.920 119.945 119.070 -0.075 0.000 2.353 232 H HA -0.043 4.513 4.556 0.000 0.000 0.300 232 H C 2.413 177.745 175.328 0.006 0.000 1.090 232 H CA 2.239 58.271 56.048 -0.027 0.000 1.327 232 H CB -0.080 29.657 29.762 -0.041 0.000 1.383 232 H HN 0.550 nan 8.280 nan 0.000 0.508 233 E N -0.348 119.910 120.200 0.096 0.000 2.072 233 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 233 E C 1.523 178.255 176.600 0.219 0.000 0.985 233 E CA 0.714 57.177 56.400 0.105 0.000 0.801 233 E CB -0.047 29.683 29.700 0.049 0.000 0.750 233 E HN 0.298 nan 8.360 nan 0.000 0.452 234 F N 1.096 121.046 119.950 -0.001 0.000 2.069 234 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 234 F C 2.459 178.245 175.800 -0.023 0.000 1.113 234 F CA 1.118 59.108 58.000 -0.017 0.000 1.214 234 F CB -1.335 37.645 39.000 -0.034 0.000 0.978 234 F HN 0.021 nan 8.300 nan 0.000 0.474 235 A N -0.024 122.899 122.820 0.173 0.000 1.883 235 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 235 A C 2.477 180.093 177.584 0.054 0.000 1.186 235 A CA 2.360 54.434 52.037 0.061 0.000 0.624 235 A CB -1.340 17.649 19.000 -0.018 0.000 0.822 235 A HN 0.329 nan 8.150 nan 0.000 0.444 236 A N -0.385 122.479 122.820 0.073 0.000 1.933 236 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 236 A C 2.486 180.101 177.584 0.052 0.000 1.175 236 A CA 2.093 54.166 52.037 0.061 0.000 0.628 236 A CB -0.945 18.098 19.000 0.070 0.000 0.814 236 A HN 1.098 nan 8.150 nan 0.000 0.444 237 A N -0.674 122.187 122.820 0.069 0.000 1.930 237 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 237 A C 2.256 179.851 177.584 0.017 0.000 1.175 237 A CA 1.793 53.859 52.037 0.048 0.000 0.627 237 A CB -1.114 17.926 19.000 0.067 0.000 0.815 237 A HN 1.246 nan 8.150 nan 0.000 0.443 238 C N -3.445 115.860 119.300 0.008 0.000 3.070 238 C HA 0.562 5.022 4.460 -0.000 0.000 0.280 238 C C 1.789 176.773 174.990 -0.009 0.000 1.264 238 C CA 0.221 59.230 59.018 -0.016 0.000 1.690 238 C CB -0.526 27.185 27.740 -0.047 0.000 2.049 238 C HN 1.633 nan 8.230 nan 0.000 0.636 239 G N 0.620 109.422 108.800 0.003 0.000 2.179 239 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 239 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 239 G C -0.064 174.834 174.900 -0.004 0.000 1.010 239 G CA 0.351 45.453 45.100 0.002 0.000 0.736 239 G HN 0.784 nan 8.290 nan 0.000 0.513 240 C N -0.807 118.489 119.300 -0.006 0.000 2.719 240 C HA 0.914 5.374 4.460 -0.000 0.000 0.327 240 C C 1.190 176.174 174.990 -0.011 0.000 1.238 240 C CA -0.120 58.892 59.018 -0.011 0.000 1.727 240 C CB 1.427 29.156 27.740 -0.018 0.000 2.256 240 C HN 0.831 nan 8.230 nan 0.000 0.489 241 G N 0.209 108.999 108.800 -0.017 0.000 2.528 241 G HA2 0.688 4.648 3.960 -0.000 0.000 0.289 241 G HA3 0.688 4.648 3.960 -0.000 0.000 0.289 241 G C -1.048 173.835 174.900 -0.027 0.000 1.192 241 G CA -0.276 44.807 45.100 -0.027 0.000 0.921 241 G HN 0.689 nan 8.290 nan 0.000 0.512 242 I N 0.049 120.592 120.570 -0.045 0.000 2.533 242 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 242 I C -0.735 175.352 176.117 -0.051 0.000 1.056 242 I CA -0.440 60.838 61.300 -0.037 0.000 1.057 242 I CB 2.523 40.507 38.000 -0.028 0.000 1.240 242 I HN 0.446 nan 8.210 nan 0.000 0.423 243 E N 6.793 126.972 120.200 -0.034 0.000 2.176 243 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 243 E C -1.166 175.416 176.600 -0.031 0.000 0.893 243 E CA -0.604 55.775 56.400 -0.034 0.000 0.761 243 E CB 2.897 32.581 29.700 -0.026 0.000 1.133 243 E HN 0.398 nan 8.360 nan 0.000 0.409 244 I N 1.596 122.144 120.570 -0.037 0.000 2.474 244 I HA 0.185 4.355 4.170 -0.000 0.000 0.294 244 I C 0.030 176.126 176.117 -0.034 0.000 1.005 244 I CA -0.721 60.558 61.300 -0.035 0.000 1.113 244 I CB 2.047 40.021 38.000 -0.044 0.000 1.289 244 I HN 0.339 nan 8.210 nan 0.000 0.436 245 S N 4.592 120.275 115.700 -0.030 0.000 2.439 245 S HA 0.112 4.582 4.470 -0.000 0.000 0.282 245 S C 1.013 175.591 174.600 -0.037 0.000 1.170 245 S CA -0.361 57.820 58.200 -0.030 0.000 1.054 245 S CB 0.648 63.835 63.200 -0.023 0.000 0.956 245 S HN 0.769 nan 8.310 nan 0.000 0.490 246 E N 3.599 123.772 120.200 -0.045 0.000 2.085 246 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 246 E C 1.874 178.446 176.600 -0.046 0.000 0.994 246 E CA 1.719 58.088 56.400 -0.051 0.000 0.801 246 E CB -0.170 29.492 29.700 -0.062 0.000 0.743 246 E HN 0.891 nan 8.360 nan 0.000 0.453 247 S N 0.098 115.773 115.700 -0.042 0.000 2.423 247 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 247 S C 2.083 176.669 174.600 -0.024 0.000 1.014 247 S CA 0.791 58.971 58.200 -0.034 0.000 0.965 247 S CB -0.033 63.148 63.200 -0.032 0.000 0.785 247 S HN 0.355 nan 8.310 nan 0.000 0.495 248 A N 1.403 124.210 122.820 -0.021 0.000 2.119 248 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 248 A C 1.019 178.596 177.584 -0.012 0.000 1.153 248 A CA 0.093 52.123 52.037 -0.013 0.000 0.692 248 A CB -0.672 18.321 19.000 -0.011 0.000 0.799 248 A HN 0.574 nan 8.150 nan 0.000 0.458 249 L N 2.150 123.360 121.223 -0.022 0.000 2.562 249 L HA 0.146 4.486 4.340 -0.000 0.000 0.271 249 L C -2.071 174.790 176.870 -0.015 0.000 1.167 249 L CA -1.282 53.543 54.840 -0.024 0.000 0.917 249 L CB 0.127 42.162 42.059 -0.041 0.000 1.187 249 L HN 0.174 nan 8.230 nan 0.000 0.482 250 P HA 0.202 nan 4.420 nan 0.000 0.281 250 P C -0.914 176.389 177.300 0.005 0.000 1.286 250 P CA -0.144 62.960 63.100 0.006 0.000 0.772 250 P CB 1.275 32.986 31.700 0.019 0.000 0.862 251 V N 4.450 124.367 119.914 0.005 0.000 2.569 251 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 251 V C 0.533 176.639 176.094 0.019 0.000 1.044 251 V CA -0.924 61.383 62.300 0.012 0.000 0.874 251 V CB 1.964 33.784 31.823 -0.004 0.000 1.002 251 V HN 0.398 nan 8.190 nan 0.000 0.424 252 K N 4.647 125.066 120.400 0.031 0.000 2.414 252 K HA 0.141 4.461 4.320 -0.000 0.000 0.272 252 K C -1.556 175.062 176.600 0.029 0.000 0.993 252 K CA -1.106 55.199 56.287 0.030 0.000 0.964 252 K CB 0.855 33.377 32.500 0.036 0.000 0.925 252 K HN 0.338 nan 8.250 nan 0.000 0.487 253 P HA -0.262 nan 4.420 nan 0.000 0.216 253 P C 0.872 178.188 177.300 0.027 0.000 1.157 253 P CA 1.632 64.744 63.100 0.020 0.000 0.880 253 P CB 0.125 31.835 31.700 0.015 0.000 0.791 254 A N -0.938 121.899 122.820 0.029 0.000 1.969 254 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 254 A C 2.309 179.921 177.584 0.047 0.000 1.169 254 A CA 1.649 53.704 52.037 0.031 0.000 0.635 254 A CB -1.605 17.410 19.000 0.026 0.000 0.810 254 A HN 0.049 nan 8.150 nan 0.000 0.445 255 V N -0.034 119.918 119.914 0.064 0.000 2.358 255 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 255 V C 2.550 178.713 176.094 0.115 0.000 1.047 255 V CA 2.084 64.452 62.300 0.114 0.000 1.035 255 V CB -0.840 31.065 31.823 0.136 0.000 0.658 255 V HN 0.526 nan 8.190 nan 0.000 0.452 256 R N 0.356 120.894 120.500 0.064 0.000 2.117 256 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 256 R C 2.456 178.783 176.300 0.046 0.000 1.143 256 R CA 1.583 57.707 56.100 0.040 0.000 0.968 256 R CB -0.871 29.441 30.300 0.020 0.000 0.863 256 R HN 0.606 nan 8.270 nan 0.000 0.444 257 G N 0.310 109.137 108.800 0.045 0.000 2.418 257 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 257 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 257 G C 1.453 176.384 174.900 0.051 0.000 1.158 257 G CA 0.762 45.885 45.100 0.038 0.000 0.771 257 G HN 0.142 nan 8.290 nan 0.000 0.545 258 V N 0.646 120.606 119.914 0.076 0.000 2.295 258 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 258 V C 3.080 179.264 176.094 0.151 0.000 1.049 258 V CA 1.783 64.142 62.300 0.098 0.000 1.024 258 V CB -0.812 31.066 31.823 0.092 0.000 0.648 258 V HN 0.508 nan 8.190 nan 0.000 0.447 259 C N -0.214 119.192 119.300 0.176 0.000 2.401 259 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 259 C C 2.748 177.771 174.990 0.055 0.000 1.233 259 C CA 0.874 59.955 59.018 0.105 0.000 1.753 259 C CB -1.063 26.686 27.740 0.016 0.000 2.029 259 C HN 0.581 nan 8.230 nan 0.000 0.478 260 E N 0.470 120.695 120.200 0.042 0.000 2.077 260 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 260 E C 2.152 178.768 176.600 0.028 0.000 0.989 260 E CA 1.006 57.421 56.400 0.025 0.000 0.800 260 E CB -0.367 29.344 29.700 0.019 0.000 0.746 260 E HN 0.667 nan 8.360 nan 0.000 0.452 261 L N 0.075 121.320 121.223 0.036 0.000 2.109 261 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 261 L C 2.288 179.178 176.870 0.033 0.000 1.086 261 L CA 0.828 55.686 54.840 0.029 0.000 0.760 261 L CB -0.095 41.979 42.059 0.025 0.000 0.910 261 L HN 0.083 nan 8.230 nan 0.000 0.437 262 L N -1.651 119.603 121.223 0.053 0.000 2.638 262 L HA 0.280 4.620 4.340 -0.000 0.000 0.232 262 L C 1.509 178.412 176.870 0.054 0.000 1.099 262 L CA 0.516 55.390 54.840 0.057 0.000 0.883 262 L CB 0.037 42.145 42.059 0.082 0.000 1.136 262 L HN 0.387 nan 8.230 nan 0.000 0.492 263 G N 1.086 109.913 108.800 0.045 0.000 2.168 263 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 263 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 263 G C 0.290 175.198 174.900 0.013 0.000 0.977 263 G CA 0.199 45.311 45.100 0.021 0.000 0.659 263 G HN 0.220 nan 8.290 nan 0.000 0.533 264 L N 0.098 121.355 121.223 0.056 0.000 2.421 264 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 264 L C 0.177 176.940 176.870 -0.179 0.000 1.122 264 L CA -0.884 53.980 54.840 0.040 0.000 0.804 264 L CB 0.813 43.040 42.059 0.279 0.000 1.150 264 L HN 0.045 nan 8.230 nan 0.000 0.457 265 D N 0.293 120.483 120.400 -0.351 0.000 2.232 265 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 265 D C 0.561 176.291 176.300 -0.951 0.000 1.093 265 D CA -0.282 53.440 54.000 -0.464 0.000 0.845 265 D CB 2.144 42.785 40.800 -0.265 0.000 1.124 265 D HN 0.567 nan 8.370 nan 0.000 0.467 266 A N 4.194 126.507 122.820 -0.845 0.000 2.024 266 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 266 A C 2.229 179.572 177.584 -0.402 0.000 1.164 266 A CA 0.923 52.491 52.037 -0.783 0.000 0.643 266 A CB -0.468 18.348 19.000 -0.307 0.000 0.806 266 A HN 0.741 nan 8.150 nan 0.000 0.451 267 L N -0.363 120.683 121.223 -0.295 0.000 2.265 267 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 267 L C 1.766 178.560 176.870 -0.128 0.000 1.117 267 L CA 0.915 55.657 54.840 -0.162 0.000 0.782 267 L CB -0.393 41.591 42.059 -0.125 0.000 0.914 267 L HN 0.395 nan 8.230 nan 0.000 0.441 268 N N -1.101 117.491 118.700 -0.180 0.000 2.405 268 N HA 0.024 4.764 4.740 -0.000 0.000 0.175 268 N C 0.262 175.839 175.510 0.113 0.000 1.051 268 N CA 0.216 53.234 53.050 -0.054 0.000 0.899 268 N CB 0.223 38.679 38.487 -0.052 0.000 1.000 268 N HN 0.024 nan 8.380 nan 0.000 0.451 269 F N 2.002 121.937 119.950 -0.026 0.000 2.529 269 F HA 0.247 4.774 4.527 0.000 0.000 0.365 269 F C 1.262 177.060 175.800 -0.004 0.000 1.102 269 F CA -1.759 56.232 58.000 -0.015 0.000 1.271 269 F CB -0.314 38.679 39.000 -0.012 0.000 1.120 269 F HN -0.146 nan 8.300 nan 0.000 0.579 270 A N 4.623 127.561 122.820 0.197 0.000 2.498 270 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 270 A C 0.276 177.942 177.584 0.137 0.000 1.068 270 A CA -0.414 51.696 52.037 0.122 0.000 0.766 270 A CB -0.115 18.949 19.000 0.107 0.000 1.003 270 A HN 0.764 nan 8.150 nan 0.000 0.497 271 N N 1.333 120.068 118.700 0.059 0.000 2.319 271 N HA 0.337 5.077 4.740 -0.000 0.000 0.305 271 N C -0.541 174.936 175.510 -0.054 0.000 1.103 271 N CA -0.522 52.552 53.050 0.041 0.000 0.815 271 N CB 1.870 40.376 38.487 0.031 0.000 1.288 271 N HN 0.656 nan 8.380 nan 0.000 0.493 272 E N 0.090 120.240 120.200 -0.083 0.000 2.660 272 E HA 0.219 4.569 4.350 -0.000 0.000 0.216 272 E C 0.247 176.822 176.600 -0.041 0.000 0.986 272 E CA -0.038 56.279 56.400 -0.138 0.000 1.037 272 E CB 0.969 30.463 29.700 -0.342 0.000 1.041 272 E HN 0.819 nan 8.360 nan 0.000 0.480 273 G N 1.082 109.879 108.800 -0.004 0.000 5.482 273 G HA2 0.123 4.083 3.960 -0.000 0.000 0.208 273 G HA3 0.123 4.083 3.960 -0.000 0.000 0.208 273 G C -0.091 174.818 174.900 0.015 0.000 0.756 273 G CA -0.363 44.744 45.100 0.013 0.000 0.682 273 G HN -0.222 nan 8.290 nan 0.000 0.405 274 K N 0.635 121.037 120.400 0.003 0.000 2.426 274 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 274 K C -0.820 175.769 176.600 -0.018 0.000 0.941 274 K CA -0.586 55.701 56.287 -0.001 0.000 0.808 274 K CB 2.814 35.317 32.500 0.006 0.000 1.265 274 K HN 0.109 nan 8.250 nan 0.000 0.432 275 L N 1.190 122.399 121.223 -0.024 0.000 2.334 275 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 275 L C -0.312 176.533 176.870 -0.042 0.000 1.013 275 L CA -1.400 53.417 54.840 -0.038 0.000 0.816 275 L CB 1.905 43.933 42.059 -0.051 0.000 1.278 275 L HN 0.111 nan 8.230 nan 0.000 0.431 276 V N 3.392 123.278 119.914 -0.047 0.000 2.398 276 V HA 0.477 4.597 4.120 -0.000 0.000 0.286 276 V C -0.253 175.870 176.094 0.048 0.000 1.026 276 V CA -0.340 61.940 62.300 -0.033 0.000 0.868 276 V CB 1.661 33.400 31.823 -0.139 0.000 0.982 276 V HN 0.445 nan 8.190 nan 0.000 0.443 277 I N 3.820 124.412 120.570 0.036 0.000 2.465 277 I HA 0.775 4.945 4.170 -0.000 0.000 0.291 277 I C 0.212 176.336 176.117 0.011 0.000 1.014 277 I CA -0.434 60.853 61.300 -0.021 0.000 1.093 277 I CB 2.021 39.945 38.000 -0.127 0.000 1.267 277 I HN 0.648 nan 8.210 nan 0.000 0.431 278 A N 5.903 128.688 122.820 -0.059 0.000 2.318 278 A HA 0.917 5.237 4.320 -0.000 0.000 0.324 278 A C -0.521 176.971 177.584 -0.154 0.000 1.170 278 A CA -0.567 51.404 52.037 -0.111 0.000 0.810 278 A CB 1.209 20.050 19.000 -0.266 0.000 1.198 278 A HN 0.826 nan 8.150 nan 0.000 0.484 279 V N -0.183 119.666 119.914 -0.109 0.000 3.007 279 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 279 V C -0.347 175.708 176.094 -0.065 0.000 1.120 279 V CA -1.081 61.162 62.300 -0.095 0.000 0.980 279 V CB 1.700 33.471 31.823 -0.087 0.000 1.033 279 V HN 0.860 nan 8.190 nan 0.000 0.429 280 E N 1.883 122.054 120.200 -0.048 0.000 2.442 280 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 280 E C 0.847 177.429 176.600 -0.030 0.000 1.004 280 E CA 0.092 56.472 56.400 -0.032 0.000 0.928 280 E CB 1.073 30.763 29.700 -0.017 0.000 0.937 280 E HN 0.730 nan 8.360 nan 0.000 0.446 281 R N 2.881 123.365 120.500 -0.026 0.000 2.113 281 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 281 R C 1.574 177.862 176.300 -0.020 0.000 1.142 281 R CA 2.343 58.429 56.100 -0.023 0.000 0.953 281 R CB -0.129 30.160 30.300 -0.018 0.000 0.860 281 R HN 0.542 nan 8.270 nan 0.000 0.438 282 N N -0.020 118.671 118.700 -0.015 0.000 2.512 282 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 282 N C 1.032 176.534 175.510 -0.013 0.000 1.073 282 N CA 1.331 54.374 53.050 -0.012 0.000 0.911 282 N CB -0.151 38.331 38.487 -0.007 0.000 0.964 282 N HN 0.263 nan 8.380 nan 0.000 0.447 283 A N -0.426 122.383 122.820 -0.018 0.000 2.238 283 A HA 0.598 4.918 4.320 -0.000 0.000 0.210 283 A C 2.204 179.769 177.584 -0.033 0.000 1.179 283 A CA 0.491 52.516 52.037 -0.021 0.000 0.827 283 A CB -0.423 18.565 19.000 -0.020 0.000 0.856 283 A HN 0.377 nan 8.150 nan 0.000 0.488 284 A N 0.694 123.493 122.820 -0.035 0.000 1.908 284 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 284 A C 1.843 179.396 177.584 -0.051 0.000 1.181 284 A CA 2.053 54.062 52.037 -0.046 0.000 0.627 284 A CB -0.412 18.565 19.000 -0.038 0.000 0.818 284 A HN 0.493 nan 8.150 nan 0.000 0.445 285 E N -0.660 119.518 120.200 -0.037 0.000 2.072 285 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 285 E C 2.205 178.780 176.600 -0.041 0.000 0.985 285 E CA 1.372 57.751 56.400 -0.035 0.000 0.801 285 E CB -0.270 29.420 29.700 -0.017 0.000 0.750 285 E HN 0.795 nan 8.360 nan 0.000 0.452 286 Q N 0.500 120.282 119.800 -0.031 0.000 2.050 286 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 286 Q C 2.103 178.077 176.000 -0.043 0.000 0.980 286 Q CA 1.668 57.456 55.803 -0.026 0.000 0.840 286 Q CB 0.033 28.763 28.738 -0.013 0.000 0.898 286 Q HN 0.192 nan 8.270 nan 0.000 0.424 287 V N 1.058 120.938 119.914 -0.058 0.000 2.295 287 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 287 V C 2.352 178.373 176.094 -0.122 0.000 1.049 287 V CA 1.558 63.811 62.300 -0.079 0.000 1.024 287 V CB -0.631 31.140 31.823 -0.088 0.000 0.648 287 V HN 0.408 nan 8.190 nan 0.000 0.447 288 L N 0.727 121.854 121.223 -0.158 0.000 2.042 288 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 288 L C 2.451 179.098 176.870 -0.372 0.000 1.076 288 L CA 2.405 57.061 54.840 -0.307 0.000 0.749 288 L CB -0.857 41.037 42.059 -0.274 0.000 0.893 288 L HN 0.241 nan 8.230 nan 0.000 0.432 289 A N -0.744 121.978 122.820 -0.164 0.000 1.902 289 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 289 A C 2.446 180.024 177.584 -0.010 0.000 1.181 289 A CA 1.712 53.720 52.037 -0.049 0.000 0.623 289 A CB -1.136 17.863 19.000 -0.002 0.000 0.818 289 A HN 0.557 nan 8.150 nan 0.000 0.443 290 A N -0.161 122.643 122.820 -0.027 0.000 1.902 290 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 290 A C 2.180 179.778 177.584 0.022 0.000 1.181 290 A CA 1.559 53.599 52.037 0.006 0.000 0.623 290 A CB -0.636 18.361 19.000 -0.005 0.000 0.818 290 A HN 0.476 nan 8.150 nan 0.000 0.443 291 L N -1.548 119.656 121.223 -0.031 0.000 2.017 291 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 291 L C 2.465 179.411 176.870 0.127 0.000 1.073 291 L CA 1.689 56.532 54.840 0.005 0.000 0.745 291 L CB -0.799 41.219 42.059 -0.068 0.000 0.894 291 L HN 0.536 nan 8.230 nan 0.000 0.432 292 H N -1.119 117.974 119.070 0.038 0.000 2.518 292 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 292 H C 2.385 177.740 175.328 0.045 0.000 1.051 292 H CA 0.832 56.902 56.048 0.037 0.000 1.280 292 H CB 0.203 29.978 29.762 0.022 0.000 1.380 292 H HN 0.411 nan 8.280 nan 0.000 0.566 293 S N -0.264 115.539 115.700 0.172 0.000 2.527 293 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 293 S C 0.741 175.412 174.600 0.118 0.000 0.985 293 S CA 0.038 58.309 58.200 0.117 0.000 0.921 293 S CB 0.080 63.336 63.200 0.093 0.000 0.772 293 S HN 0.390 nan 8.310 nan 0.000 0.529 294 H N 1.503 120.606 119.070 0.055 0.000 2.472 294 H HA 0.368 4.924 4.556 -0.000 0.000 0.338 294 H C -2.357 172.996 175.328 0.041 0.000 1.133 294 H CA -1.840 54.232 56.048 0.041 0.000 1.216 294 H CB 2.171 31.955 29.762 0.035 0.000 1.497 294 H HN -0.070 nan 8.280 nan 0.000 0.500 295 P HA -0.122 nan 4.420 nan 0.000 0.218 295 P C 1.390 178.757 177.300 0.111 0.000 1.146 295 P CA 1.131 64.182 63.100 -0.081 0.000 0.813 295 P CB 0.281 31.867 31.700 -0.190 0.000 0.778 296 L N -2.667 118.781 121.223 0.374 0.000 2.558 296 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 296 L C 1.877 178.849 176.870 0.170 0.000 1.128 296 L CA 0.714 55.707 54.840 0.256 0.000 0.868 296 L CB -0.485 41.717 42.059 0.238 0.000 1.006 296 L HN 0.032 nan 8.230 nan 0.000 0.454 297 G N -1.440 107.479 108.800 0.198 0.000 3.651 297 G HA2 0.015 3.975 3.960 -0.000 0.000 0.279 297 G HA3 0.015 3.975 3.960 -0.000 0.000 0.279 297 G C 1.210 176.234 174.900 0.208 0.000 1.024 297 G CA -0.280 44.911 45.100 0.153 0.000 0.813 297 G HN -0.082 nan 8.290 nan 0.000 0.518 298 K N 1.108 121.596 120.400 0.145 0.000 2.152 298 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 298 K C 0.764 177.373 176.600 0.015 0.000 1.048 298 K CA 0.911 57.239 56.287 0.069 0.000 0.933 298 K CB 0.131 32.637 32.500 0.009 0.000 0.721 298 K HN 0.227 nan 8.250 nan 0.000 0.447 299 D N 0.354 120.800 120.400 0.076 0.000 2.358 299 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 299 D C 0.166 176.552 176.300 0.143 0.000 1.123 299 D CA -0.022 54.016 54.000 0.064 0.000 0.833 299 D CB 0.120 40.945 40.800 0.042 0.000 0.946 299 D HN 0.023 nan 8.370 nan 0.000 0.505 300 A N 0.911 123.878 122.820 0.244 0.000 2.520 300 A HA 0.472 4.792 4.320 -0.000 0.000 0.235 300 A C 0.335 178.029 177.584 0.184 0.000 1.065 300 A CA 0.270 52.404 52.037 0.162 0.000 0.764 300 A CB 0.378 19.409 19.000 0.050 0.000 1.002 300 A HN 0.222 nan 8.150 nan 0.000 0.502 301 A N 1.531 124.387 122.820 0.060 0.000 2.566 301 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 301 A C -0.666 176.919 177.584 0.001 0.000 1.059 301 A CA -0.705 51.359 52.037 0.046 0.000 0.691 301 A CB 0.570 19.602 19.000 0.052 0.000 1.282 301 A HN 0.901 nan 8.150 nan 0.000 0.401 302 L N 2.818 124.037 121.223 -0.007 0.000 2.410 302 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 302 L C 1.088 177.954 176.870 -0.008 0.000 1.152 302 L CA 0.134 54.965 54.840 -0.015 0.000 0.855 302 L CB 0.298 42.347 42.059 -0.016 0.000 1.129 302 L HN 0.838 nan 8.230 nan 0.000 0.463 303 I N -1.299 119.264 120.570 -0.011 0.000 4.526 303 I HA 0.606 4.776 4.170 -0.000 0.000 0.330 303 I C 0.666 176.773 176.117 -0.015 0.000 1.323 303 I CA -0.014 61.278 61.300 -0.014 0.000 1.218 303 I CB 0.864 38.853 38.000 -0.018 0.000 1.233 303 I HN 0.623 nan 8.210 nan 0.000 0.430 304 G N 1.565 110.358 108.800 -0.011 0.000 2.427 304 G HA2 0.530 4.490 3.960 -0.000 0.000 0.306 304 G HA3 0.530 4.490 3.960 -0.000 0.000 0.306 304 G C -2.060 172.835 174.900 -0.008 0.000 1.280 304 G CA -0.245 44.848 45.100 -0.011 0.000 0.837 304 G HN 0.389 nan 8.290 nan 0.000 0.482 305 E N -1.317 118.879 120.200 -0.008 0.000 2.392 305 E HA 0.561 4.911 4.350 -0.000 0.000 0.279 305 E C -1.485 175.110 176.600 -0.009 0.000 0.964 305 E CA -0.927 55.467 56.400 -0.009 0.000 0.777 305 E CB 2.098 31.790 29.700 -0.013 0.000 1.249 305 E HN 0.412 nan 8.360 nan 0.000 0.449 306 V N 1.465 121.371 119.914 -0.012 0.000 2.583 306 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 306 V C 0.453 176.536 176.094 -0.018 0.000 1.051 306 V CA -0.309 61.981 62.300 -0.015 0.000 1.010 306 V CB 0.863 32.668 31.823 -0.029 0.000 0.988 306 V HN 0.577 nan 8.190 nan 0.000 0.478 307 V N 1.641 121.544 119.914 -0.018 0.000 3.141 307 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 307 V C 0.794 176.878 176.094 -0.016 0.000 1.157 307 V CA -0.524 61.766 62.300 -0.016 0.000 1.041 307 V CB 1.938 33.752 31.823 -0.015 0.000 1.071 307 V HN 0.748 nan 8.190 nan 0.000 0.441 308 E N 0.712 120.904 120.200 -0.013 0.000 2.072 308 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 308 E C 1.291 177.885 176.600 -0.011 0.000 0.985 308 E CA 0.544 56.937 56.400 -0.012 0.000 0.801 308 E CB 0.164 29.858 29.700 -0.010 0.000 0.750 308 E HN 0.667 nan 8.360 nan 0.000 0.452 309 R N 1.924 122.418 120.500 -0.010 0.000 2.458 309 R HA 0.001 4.341 4.340 -0.000 0.000 0.303 309 R C -0.415 175.877 176.300 -0.012 0.000 1.013 309 R CA 0.086 56.180 56.100 -0.009 0.000 1.026 309 R CB 0.438 30.733 30.300 -0.009 0.000 0.948 309 R HN -0.105 nan 8.270 nan 0.000 0.417 310 K N 2.695 123.089 120.400 -0.009 0.000 2.276 310 K HA 0.306 4.626 4.320 -0.000 0.000 0.259 310 K C 0.101 176.692 176.600 -0.015 0.000 1.001 310 K CA 0.850 57.132 56.287 -0.010 0.000 0.927 310 K CB 0.750 33.249 32.500 -0.003 0.000 0.969 310 K HN 0.935 nan 8.250 nan 0.000 0.490 311 G N -0.743 108.043 108.800 -0.023 0.000 2.555 311 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 311 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 311 G C -1.395 173.453 174.900 -0.086 0.000 1.275 311 G CA -1.060 44.019 45.100 -0.037 0.000 0.871 311 G HN 0.392 nan 8.290 nan 0.000 0.603 312 V N 1.278 121.107 119.914 -0.140 0.000 2.417 312 V HA 0.782 4.902 4.120 -0.000 0.000 0.291 312 V C 0.559 176.588 176.094 -0.108 0.000 1.024 312 V CA -0.535 61.639 62.300 -0.210 0.000 0.861 312 V CB 1.536 33.030 31.823 -0.549 0.000 0.985 312 V HN 0.835 nan 8.190 nan 0.000 0.436 313 R N 3.368 123.821 120.500 -0.078 0.000 2.750 313 R HA 0.712 5.052 4.340 -0.000 0.000 0.281 313 R C -1.521 174.752 176.300 -0.045 0.000 0.972 313 R CA -0.933 55.140 56.100 -0.046 0.000 0.912 313 R CB 2.460 32.741 30.300 -0.032 0.000 1.187 313 R HN 0.549 nan 8.270 nan 0.000 0.464 314 L N 1.786 122.987 121.223 -0.037 0.000 2.305 314 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 314 L C -0.782 176.065 176.870 -0.039 0.000 1.013 314 L CA -0.194 54.622 54.840 -0.040 0.000 0.819 314 L CB 1.662 43.696 42.059 -0.042 0.000 1.227 314 L HN 0.800 nan 8.230 nan 0.000 0.417 315 A N 4.093 126.890 122.820 -0.038 0.000 2.302 315 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 315 A C 0.455 178.007 177.584 -0.055 0.000 1.235 315 A CA 0.293 52.307 52.037 -0.038 0.000 0.876 315 A CB -0.045 18.938 19.000 -0.029 0.000 1.133 315 A HN 0.914 nan 8.150 nan 0.000 0.533 316 G N 1.083 109.841 108.800 -0.070 0.000 2.940 316 G HA2 0.490 4.450 3.960 -0.000 0.000 0.164 316 G HA3 0.490 4.450 3.960 -0.000 0.000 0.164 316 G C -0.255 174.544 174.900 -0.168 0.000 1.326 316 G CA -0.714 44.320 45.100 -0.110 0.000 1.020 316 G HN 0.527 nan 8.290 nan 0.000 0.586 317 L N 0.151 121.195 121.223 -0.298 0.000 2.525 317 L HA 0.170 4.510 4.340 -0.000 0.000 0.278 317 L C 0.170 176.710 176.870 -0.551 0.000 1.218 317 L CA 0.399 54.874 54.840 -0.608 0.000 0.878 317 L CB -0.868 40.560 42.059 -1.051 0.000 1.127 317 L HN 0.610 nan 8.230 nan 0.000 0.492 318 Y N 1.143 121.439 120.300 -0.007 0.000 4.409 318 Y HA -0.184 4.366 4.550 0.000 0.000 0.228 318 Y C 1.513 177.409 175.900 -0.007 0.000 1.108 318 Y CA 0.834 58.930 58.100 -0.006 0.000 1.955 318 Y CB -2.404 36.053 38.460 -0.005 0.000 1.615 318 Y HN 0.870 nan 8.280 nan 0.000 0.665 319 G N -1.566 107.265 108.800 0.051 0.000 2.168 319 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 319 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 319 G C 0.017 174.931 174.900 0.024 0.000 0.997 319 G CA -0.048 45.070 45.100 0.029 0.000 0.708 319 G HN 0.747 nan 8.290 nan 0.000 0.520 320 V N 0.565 120.491 119.914 0.020 0.000 2.479 320 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 320 V C 0.836 176.925 176.094 -0.008 0.000 1.031 320 V CA 0.445 62.756 62.300 0.017 0.000 1.038 320 V CB 1.051 32.889 31.823 0.024 0.000 0.981 320 V HN 0.355 nan 8.190 nan 0.000 0.478 321 K N 6.249 126.647 120.400 -0.003 0.000 2.263 321 K HA 0.569 4.889 4.320 -0.000 0.000 0.272 321 K C -0.324 176.270 176.600 -0.011 0.000 1.033 321 K CA -0.417 55.863 56.287 -0.011 0.000 0.884 321 K CB 1.260 33.754 32.500 -0.010 0.000 1.107 321 K HN 0.584 nan 8.250 nan 0.000 0.460 322 R N 1.416 121.906 120.500 -0.016 0.000 2.562 322 R HA 0.267 4.607 4.340 -0.000 0.000 0.298 322 R C -0.489 175.803 176.300 -0.013 0.000 0.961 322 R CA -0.854 55.238 56.100 -0.013 0.000 0.881 322 R CB 1.768 32.059 30.300 -0.015 0.000 1.159 322 R HN 0.476 nan 8.270 nan 0.000 0.450 323 T N 2.997 117.548 114.554 -0.005 0.000 2.891 323 T HA -0.054 4.296 4.350 -0.000 0.000 0.296 323 T C -0.089 174.617 174.700 0.010 0.000 1.025 323 T CA 0.255 62.357 62.100 0.003 0.000 1.149 323 T CB 0.119 68.995 68.868 0.014 0.000 1.007 323 T HN 0.182 nan 8.240 nan 0.000 0.528 324 L N 5.235 126.473 121.223 0.026 0.000 2.264 324 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 324 L C -0.409 176.543 176.870 0.136 0.000 1.039 324 L CA -0.450 54.421 54.840 0.051 0.000 0.829 324 L CB 0.536 42.617 42.059 0.037 0.000 1.211 324 L HN 0.473 nan 8.230 nan 0.000 0.427 325 D N 4.669 125.093 120.400 0.039 0.000 2.283 325 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 325 D C 0.032 176.248 176.300 -0.140 0.000 1.072 325 D CA -0.128 53.853 54.000 -0.032 0.000 0.929 325 D CB 1.580 42.332 40.800 -0.080 0.000 1.182 325 D HN 0.451 nan 8.370 nan 0.000 0.433 326 L N 2.590 123.627 121.223 -0.310 0.000 2.417 326 L HA 0.223 4.563 4.340 -0.000 0.000 0.268 326 L C -1.600 175.101 176.870 -0.282 0.000 1.158 326 L CA -1.334 53.305 54.840 -0.335 0.000 0.819 326 L CB 0.233 42.045 42.059 -0.411 0.000 1.112 326 L HN 0.197 nan 8.230 nan 0.000 0.458 327 P HA 0.104 nan 4.420 nan 0.000 0.274 327 P C -0.014 177.147 177.300 -0.233 0.000 1.246 327 P CA -0.362 62.588 63.100 -0.250 0.000 0.795 327 P CB 0.747 32.374 31.700 -0.122 0.000 1.006 328 H N -0.278 118.768 119.070 -0.039 0.000 2.395 328 H HA 0.195 4.751 4.556 0.000 0.000 0.299 328 H C 0.946 176.255 175.328 -0.032 0.000 1.070 328 H CA 1.174 57.200 56.048 -0.036 0.000 1.356 328 H CB -0.030 29.716 29.762 -0.027 0.000 1.401 328 H HN 0.521 nan 8.280 nan 0.000 0.524 329 A N 0.492 123.358 122.820 0.077 0.000 2.532 329 A HA 0.396 4.716 4.320 -0.000 0.000 0.290 329 A C -0.288 177.306 177.584 0.016 0.000 1.143 329 A CA -0.759 51.300 52.037 0.037 0.000 0.728 329 A CB 1.964 20.987 19.000 0.039 0.000 1.317 329 A HN -0.047 nan 8.150 nan 0.000 0.414 330 E N 0.382 120.586 120.200 0.007 0.000 2.404 330 E HA 0.187 4.537 4.350 -0.000 0.000 0.261 330 E C -1.494 175.119 176.600 0.021 0.000 1.074 330 E CA -1.427 54.980 56.400 0.011 0.000 0.917 330 E CB 0.246 29.943 29.700 -0.005 0.000 0.965 330 E HN 0.304 nan 8.360 nan 0.000 0.433 331 P HA -0.078 nan 4.420 nan 0.000 0.219 331 P C -0.209 177.088 177.300 -0.006 0.000 1.146 331 P CA 0.921 64.045 63.100 0.040 0.000 0.808 331 P CB 0.283 32.016 31.700 0.055 0.000 0.779 332 L N -2.881 118.328 121.223 -0.024 0.000 2.731 332 L HA 0.429 4.769 4.340 -0.000 0.000 0.256 332 L C -2.824 174.026 176.870 -0.033 0.000 0.947 332 L CA -1.977 52.843 54.840 -0.034 0.000 0.914 332 L CB 1.440 43.463 42.059 -0.060 0.000 1.470 332 L HN -0.353 nan 8.230 nan 0.000 0.421 333 P HA 0.404 nan 4.420 nan 0.000 0.269 333 P C -0.826 176.459 177.300 -0.026 0.000 1.215 333 P CA -0.010 63.075 63.100 -0.025 0.000 0.780 333 P CB 0.352 32.043 31.700 -0.016 0.000 0.898 334 R N 0.705 121.189 120.500 -0.028 0.000 3.423 334 R HA -0.181 4.159 4.340 -0.000 0.000 0.271 334 R C 0.621 176.911 176.300 -0.016 0.000 1.093 334 R CA 0.057 56.151 56.100 -0.011 0.000 0.730 334 R CB -2.559 27.755 30.300 0.023 0.000 1.190 334 R HN 0.460 nan 8.270 nan 0.000 0.437 335 I N -0.922 119.630 120.570 -0.031 0.000 2.761 335 I HA -0.121 4.049 4.170 -0.000 0.000 0.261 335 I C 1.038 177.195 176.117 0.068 0.000 1.198 335 I CA 0.995 62.271 61.300 -0.040 0.000 1.482 335 I CB 0.235 38.201 38.000 -0.057 0.000 1.100 335 I HN 0.326 nan 8.210 nan 0.000 0.445 336 C N 0.000 119.327 119.300 0.045 0.000 2.653 336 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 336 C CA 0.000 59.055 59.018 0.062 0.000 1.963 336 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 336 C HN 0.000 nan 8.230 nan 0.000 0.568