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 3myp_1_B DATA FIRST_RESID 4 DATA SEQUENCE SNQKIASIEQ LSNNEGIISA LAFDQRGALK RXXAKHQTEE PTVAQIEQLK DATA SEQUENCE VLVAEELTQY ASSILLDPEY GLPASDARNK DCGLLLAYEK TGYDVNAKGR DATA SEQUENCE LPDCLVEWSA KRLKEQGANA VKFLLYYDVD DAEEINIQKK AYIERIGSEC DATA SEQUENCE VAEDIPFFLE VLTYDDNIPD NGSVEFAKVK PRKVNEAXKL FSEPRFNVDV DATA SEQUENCE LKVEVPVNXK YVEGFAEGEV VYTKEEAAQH FKDQDAATHL PYIYLSAGVS DATA SEQUENCE AELFQETLKF AHEAGAKFNG VLCGRATWSG AVQVYIEQGE DAAREWLRTT DATA SEQUENCE GFKNIDDLNK VLKDTATSWK Q 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.246 58.200 0.077 0.000 1.107 4 S CB 0.000 63.239 63.200 0.066 0.000 0.593 5 N N 2.147 120.890 118.700 0.071 0.000 2.027 5 N HA -0.195 4.546 4.740 0.001 0.000 0.200 5 N C 1.653 177.209 175.510 0.076 0.000 1.042 5 N CA 2.389 55.481 53.050 0.071 0.000 0.871 5 N CB -0.759 37.760 38.487 0.053 0.000 1.063 5 N HN 0.788 nan 8.380 nan 0.000 0.438 6 Q N 1.198 121.036 119.800 0.063 0.000 2.135 6 Q HA -0.038 4.303 4.340 0.001 0.000 0.204 6 Q C 1.609 177.652 176.000 0.071 0.000 0.981 6 Q CA 1.610 57.450 55.803 0.060 0.000 0.856 6 Q CB -0.068 28.698 28.738 0.046 0.000 0.902 6 Q HN 0.323 nan 8.270 nan 0.000 0.425 7 K N -0.396 120.051 120.400 0.079 0.000 2.097 7 K HA -0.105 4.216 4.320 0.001 0.000 0.206 7 K C 2.063 178.726 176.600 0.106 0.000 1.049 7 K CA 1.413 57.752 56.287 0.087 0.000 0.933 7 K CB -0.155 32.399 32.500 0.090 0.000 0.717 7 K HN 0.285 nan 8.250 nan 0.000 0.442 8 I N 0.870 121.528 120.570 0.147 0.000 2.163 8 I HA -0.267 3.903 4.170 0.001 0.000 0.240 8 I C 2.473 178.723 176.117 0.222 0.000 1.081 8 I CA 1.055 62.501 61.300 0.244 0.000 1.353 8 I CB -0.336 37.807 38.000 0.239 0.000 1.054 8 I HN 0.119 nan 8.210 nan 0.000 0.407 9 A N -0.064 122.844 122.820 0.147 0.000 1.903 9 A HA -0.279 4.042 4.320 0.001 0.000 0.219 9 A C 2.472 180.118 177.584 0.104 0.000 1.191 9 A CA 2.582 54.691 52.037 0.120 0.000 0.638 9 A CB -0.992 18.057 19.000 0.082 0.000 0.823 9 A HN 0.404 nan 8.150 nan 0.000 0.451 10 S N -0.463 115.284 115.700 0.078 0.000 2.368 10 S HA -0.107 4.364 4.470 0.001 0.000 0.225 10 S C 1.768 176.385 174.600 0.028 0.000 1.030 10 S CA 1.506 59.735 58.200 0.049 0.000 0.999 10 S CB -0.494 62.732 63.200 0.044 0.000 0.844 10 S HN 0.543 nan 8.310 nan 0.000 0.459 11 I N 1.423 121.989 120.570 -0.008 0.000 2.493 11 I HA -0.156 4.014 4.170 0.001 0.000 0.254 11 I C 2.256 178.324 176.117 -0.081 0.000 1.160 11 I CA 1.061 62.252 61.300 -0.181 0.000 1.445 11 I CB -0.401 37.221 38.000 -0.630 0.000 1.086 11 I HN 0.343 nan 8.210 nan 0.000 0.433 12 E N 0.467 120.774 120.200 0.178 0.000 2.150 12 E HA -0.192 4.158 4.350 0.001 0.000 0.193 12 E C 1.989 178.680 176.600 0.151 0.000 0.985 12 E CA 0.657 57.228 56.400 0.285 0.000 0.814 12 E CB -0.030 29.850 29.700 0.300 0.000 0.752 12 E HN 0.483 nan 8.360 nan 0.000 0.466 13 Q N 0.054 119.907 119.800 0.088 0.000 2.369 13 Q HA -0.029 4.312 4.340 0.001 0.000 0.206 13 Q C 1.962 177.980 176.000 0.030 0.000 0.963 13 Q CA 0.733 56.567 55.803 0.052 0.000 0.894 13 Q CB 0.236 28.993 28.738 0.032 0.000 0.965 13 Q HN 0.381 nan 8.270 nan 0.000 0.475 14 L N 0.160 121.393 121.223 0.017 0.000 2.554 14 L HA 0.072 4.413 4.340 0.001 0.000 0.225 14 L C 0.856 177.744 176.870 0.030 0.000 1.104 14 L CA -0.022 54.812 54.840 -0.010 0.000 0.866 14 L CB 0.290 42.313 42.059 -0.059 0.000 1.047 14 L HN -0.011 nan 8.230 nan 0.000 0.468 15 S N -0.508 115.238 115.700 0.076 0.000 2.578 15 S HA 0.444 4.915 4.470 0.001 0.000 0.301 15 S C -0.176 174.510 174.600 0.143 0.000 1.091 15 S CA -1.070 57.212 58.200 0.137 0.000 1.032 15 S CB 1.666 65.029 63.200 0.271 0.000 1.064 15 S HN 0.239 nan 8.310 nan 0.000 0.508 16 N N 1.236 120.014 118.700 0.131 0.000 2.229 16 N HA -0.008 4.733 4.740 0.001 0.000 0.242 16 N C 0.976 176.551 175.510 0.110 0.000 1.327 16 N CA 0.044 53.157 53.050 0.105 0.000 0.896 16 N CB -0.371 38.169 38.487 0.089 0.000 1.129 16 N HN 0.802 nan 8.380 nan 0.000 0.490 17 N N -0.796 117.950 118.700 0.078 0.000 2.223 17 N HA -0.176 4.565 4.740 0.001 0.000 0.185 17 N C 0.593 176.128 175.510 0.042 0.000 1.016 17 N CA 0.884 53.969 53.050 0.059 0.000 0.863 17 N CB -0.215 38.297 38.487 0.043 0.000 0.983 17 N HN 0.576 nan 8.380 nan 0.000 0.429 18 E N 0.570 120.795 120.200 0.040 0.000 2.268 18 E HA -0.074 4.277 4.350 0.001 0.000 0.195 18 E C 0.955 177.559 176.600 0.007 0.000 0.995 18 E CA 0.879 57.288 56.400 0.015 0.000 0.836 18 E CB -0.189 29.520 29.700 0.015 0.000 0.763 18 E HN 0.695 nan 8.360 nan 0.000 0.491 19 G N 1.132 109.971 108.800 0.066 0.000 2.134 19 G HA2 -0.246 3.715 3.960 0.001 0.000 0.209 19 G HA3 -0.246 3.715 3.960 0.001 0.000 0.209 19 G C 0.213 175.266 174.900 0.254 0.000 0.993 19 G CA 0.074 45.234 45.100 0.100 0.000 0.669 19 G HN 0.182 nan 8.290 nan 0.000 0.519 20 I N 0.881 121.558 120.570 0.178 0.000 2.392 20 I HA 0.464 4.634 4.170 0.001 0.000 0.295 20 I C 0.515 176.726 176.117 0.157 0.000 0.985 20 I CA -1.044 60.343 61.300 0.144 0.000 1.221 20 I CB 1.542 39.579 38.000 0.062 0.000 1.366 20 I HN -0.037 nan 8.210 nan 0.000 0.467 21 I N 5.597 126.248 120.570 0.134 0.000 2.281 21 I HA 0.079 4.249 4.170 0.001 0.000 0.293 21 I C 0.197 176.389 176.117 0.125 0.000 1.085 21 I CA 0.154 61.520 61.300 0.110 0.000 1.257 21 I CB 0.485 38.540 38.000 0.092 0.000 1.430 21 I HN 0.551 nan 8.210 nan 0.000 0.489 22 S N 4.926 120.697 115.700 0.118 0.000 2.891 22 S HA 0.670 5.141 4.470 0.001 0.000 0.186 22 S C 0.175 174.846 174.600 0.118 0.000 1.401 22 S CA -0.848 57.430 58.200 0.130 0.000 1.035 22 S CB 0.648 63.922 63.200 0.123 0.000 1.293 22 S HN 0.564 nan 8.310 nan 0.000 0.493 23 A N 2.403 125.291 122.820 0.113 0.000 2.371 23 A HA 0.682 5.002 4.320 0.001 0.000 0.257 23 A C -0.207 177.440 177.584 0.105 0.000 1.089 23 A CA -0.669 51.419 52.037 0.085 0.000 0.794 23 A CB 0.304 19.338 19.000 0.057 0.000 1.029 23 A HN 1.054 nan 8.150 nan 0.000 0.488 24 L N 2.050 123.337 121.223 0.107 0.000 2.333 24 L HA 0.768 5.108 4.340 0.001 0.000 0.280 24 L C 0.032 177.005 176.870 0.172 0.000 1.004 24 L CA -0.326 54.603 54.840 0.150 0.000 0.820 24 L CB 1.422 43.583 42.059 0.171 0.000 1.247 24 L HN 0.772 nan 8.230 nan 0.000 0.416 25 A N 5.371 128.323 122.820 0.219 0.000 2.260 25 A HA 0.568 4.889 4.320 0.001 0.000 0.308 25 A C -0.511 177.344 177.584 0.451 0.000 1.254 25 A CA -0.230 51.954 52.037 0.246 0.000 0.874 25 A CB -0.234 18.870 19.000 0.173 0.000 1.153 25 A HN 0.896 nan 8.150 nan 0.000 0.527 26 F N 3.039 123.061 119.950 0.120 0.000 2.538 26 F HA 0.121 4.649 4.527 0.001 0.000 0.390 26 F C 0.158 175.948 175.800 -0.016 0.000 1.448 26 F CA -0.643 57.375 58.000 0.031 0.000 1.115 26 F CB 0.894 39.774 39.000 -0.201 0.000 1.268 26 F HN 0.733 nan 8.300 nan 0.000 0.515 27 D N 0.332 120.844 120.400 0.187 0.000 2.561 27 D HA 0.058 4.698 4.640 0.001 0.000 0.232 27 D C -0.121 176.226 176.300 0.079 0.000 1.198 27 D CA -0.105 53.921 54.000 0.043 0.000 0.826 27 D CB 0.034 40.839 40.800 0.007 0.000 0.992 27 D HN 0.287 nan 8.370 nan 0.000 0.490 28 Q N 0.302 120.201 119.800 0.166 0.000 2.286 28 Q HA 0.453 4.793 4.340 0.001 0.000 0.257 28 Q C 0.662 176.730 176.000 0.115 0.000 0.941 28 Q CA -0.041 55.873 55.803 0.186 0.000 0.912 28 Q CB 2.047 30.998 28.738 0.354 0.000 1.192 28 Q HN 0.100 nan 8.270 nan 0.000 0.410 29 R N 0.840 121.414 120.500 0.125 0.000 1.792 29 R HA 0.252 4.592 4.340 0.001 0.000 0.139 29 R C 1.851 178.237 176.300 0.143 0.000 2.091 29 R CA 0.325 56.538 56.100 0.188 0.000 1.697 29 R CB -0.701 29.695 30.300 0.159 0.000 1.340 29 R HN 0.786 nan 8.270 nan 0.000 0.481 30 G N 0.771 109.636 108.800 0.108 0.000 2.469 30 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 30 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 30 G C 1.444 176.377 174.900 0.055 0.000 1.150 30 G CA 1.098 46.234 45.100 0.062 0.000 0.763 30 G HN 0.454 nan 8.290 nan 0.000 0.561 31 A N -0.067 122.797 122.820 0.074 0.000 2.070 31 A HA 0.117 4.437 4.320 0.001 0.000 0.220 31 A C 2.269 179.930 177.584 0.129 0.000 1.159 31 A CA 1.610 53.700 52.037 0.089 0.000 0.656 31 A CB -0.218 18.843 19.000 0.102 0.000 0.800 31 A HN 0.494 nan 8.150 nan 0.000 0.453 32 L N -0.889 120.418 121.223 0.140 0.000 2.249 32 L HA 0.162 4.503 4.340 0.001 0.000 0.207 32 L C 2.017 178.935 176.870 0.081 0.000 1.090 32 L CA 1.921 56.856 54.840 0.160 0.000 0.802 32 L CB -0.449 41.702 42.059 0.155 0.000 0.947 32 L HN 0.356 nan 8.230 nan 0.000 0.453 33 K N 0.053 120.472 120.400 0.031 0.000 1.991 33 K HA -0.160 4.161 4.320 0.001 0.000 0.212 33 K C 1.005 177.618 176.600 0.021 0.000 1.049 33 K CA 0.931 57.219 56.287 0.002 0.000 0.932 33 K CB 0.010 32.499 32.500 -0.018 0.000 0.717 33 K HN 0.200 nan 8.250 nan 0.000 0.441 38 K N 0.522 120.805 120.400 -0.195 0.000 2.520 38 K HA -0.068 4.253 4.320 0.001 0.000 0.197 38 K C 0.074 176.291 176.600 -0.640 0.000 1.043 38 K CA 1.190 57.218 56.287 -0.432 0.000 0.944 38 K CB -0.228 31.939 32.500 -0.555 0.000 0.770 38 K HN 0.689 nan 8.250 nan 0.000 0.480 39 H N -1.665 117.402 119.070 -0.004 0.000 2.777 39 H HA 0.141 4.698 4.556 0.001 0.000 0.244 39 H C 0.554 175.872 175.328 -0.017 0.000 1.185 39 H CA -0.030 56.012 56.048 -0.010 0.000 0.945 39 H CB 0.862 30.618 29.762 -0.011 0.000 1.994 39 H HN 0.151 nan 8.280 nan 0.000 0.638 40 Q N 0.282 120.105 119.800 0.039 0.000 2.380 40 Q HA 0.181 4.522 4.340 0.001 0.000 0.181 40 Q C 0.176 176.176 176.000 0.001 0.000 0.657 40 Q CA 0.558 56.373 55.803 0.020 0.000 0.819 40 Q CB 1.042 29.788 28.738 0.012 0.000 1.184 40 Q HN 0.034 nan 8.270 nan 0.000 0.535 41 T N 2.248 116.796 114.554 -0.010 0.000 3.315 41 T HA 0.279 4.630 4.350 0.001 0.000 0.275 41 T C -1.186 173.506 174.700 -0.014 0.000 1.598 41 T CA -0.267 61.823 62.100 -0.016 0.000 1.368 41 T CB 0.169 69.019 68.868 -0.030 0.000 1.079 41 T HN 0.094 nan 8.240 nan 0.000 0.703 42 E N 2.102 122.296 120.200 -0.010 0.000 2.360 42 E HA 0.043 4.394 4.350 0.001 0.000 0.269 42 E C 0.463 177.056 176.600 -0.011 0.000 1.022 42 E CA -0.223 56.170 56.400 -0.011 0.000 0.887 42 E CB 0.769 30.462 29.700 -0.012 0.000 0.990 42 E HN 0.561 nan 8.360 nan 0.000 0.426 43 E N 3.965 124.158 120.200 -0.013 0.000 2.729 43 E HA -0.039 4.312 4.350 0.001 0.000 0.246 43 E C -2.070 174.521 176.600 -0.016 0.000 0.984 43 E CA -1.043 55.348 56.400 -0.014 0.000 0.951 43 E CB 0.231 29.922 29.700 -0.014 0.000 0.914 43 E HN 0.057 nan 8.360 nan 0.000 0.509 44 P HA -0.010 nan 4.420 nan 0.000 0.268 44 P C -0.815 176.460 177.300 -0.042 0.000 1.205 44 P CA -0.043 63.045 63.100 -0.020 0.000 0.771 44 P CB 0.828 32.517 31.700 -0.018 0.000 0.858 45 T N -1.388 113.142 114.554 -0.039 0.000 2.934 45 T HA 0.216 4.567 4.350 0.001 0.000 0.283 45 T C 1.266 175.906 174.700 -0.101 0.000 1.005 45 T CA -0.769 61.300 62.100 -0.051 0.000 1.041 45 T CB 0.591 69.444 68.868 -0.026 0.000 1.042 45 T HN 0.002 nan 8.240 nan 0.000 0.505 46 V N 1.767 121.613 119.914 -0.113 0.000 2.332 46 V HA -0.172 3.949 4.120 0.001 0.000 0.248 46 V C 3.077 179.096 176.094 -0.125 0.000 1.055 46 V CA 2.401 64.596 62.300 -0.174 0.000 1.038 46 V CB -1.614 30.171 31.823 -0.063 0.000 0.651 46 V HN 1.095 nan 8.190 nan 0.000 0.450 47 A N -0.881 121.906 122.820 -0.055 0.000 1.908 47 A HA -0.327 3.994 4.320 0.001 0.000 0.218 47 A C 2.186 179.761 177.584 -0.014 0.000 1.181 47 A CA 2.226 54.249 52.037 -0.024 0.000 0.627 47 A CB -0.487 18.513 19.000 -0.000 0.000 0.818 47 A HN 0.633 nan 8.150 nan 0.000 0.445 48 Q N -0.575 119.231 119.800 0.009 0.000 2.016 48 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 48 Q C 2.075 178.038 176.000 -0.062 0.000 0.978 48 Q CA 1.611 57.472 55.803 0.097 0.000 0.833 48 Q CB -0.345 28.491 28.738 0.163 0.000 0.895 48 Q HN 0.748 nan 8.270 nan 0.000 0.427 49 I N 0.969 121.442 120.570 -0.161 0.000 2.091 49 I HA -0.339 3.831 4.170 0.001 0.000 0.239 49 I C 2.200 178.138 176.117 -0.300 0.000 1.061 49 I CA 1.516 62.642 61.300 -0.290 0.000 1.317 49 I CB -0.423 37.281 38.000 -0.493 0.000 1.031 49 I HN 0.244 nan 8.210 nan 0.000 0.401 50 E N 0.264 120.326 120.200 -0.230 0.000 2.065 50 E HA -0.372 3.979 4.350 0.001 0.000 0.201 50 E C 2.110 178.604 176.600 -0.176 0.000 1.016 50 E CA 2.049 58.352 56.400 -0.162 0.000 0.818 50 E CB -0.256 29.399 29.700 -0.074 0.000 0.749 50 E HN 0.474 nan 8.360 nan 0.000 0.453 51 Q N 1.013 120.728 119.800 -0.141 0.000 2.061 51 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 51 Q C 2.131 177.972 176.000 -0.264 0.000 0.984 51 Q CA 1.328 57.056 55.803 -0.125 0.000 0.846 51 Q CB -0.362 28.379 28.738 0.005 0.000 0.902 51 Q HN 0.258 nan 8.270 nan 0.000 0.421 52 L N 0.781 121.712 121.223 -0.486 0.000 2.012 52 L HA -0.171 4.170 4.340 0.001 0.000 0.210 52 L C 1.901 178.604 176.870 -0.278 0.000 1.073 52 L CA 2.019 56.502 54.840 -0.595 0.000 0.748 52 L CB -0.709 40.936 42.059 -0.690 0.000 0.891 52 L HN 0.206 nan 8.230 nan 0.000 0.431 53 K N -0.907 119.284 120.400 -0.348 0.000 2.074 53 K HA -0.179 4.142 4.320 0.001 0.000 0.209 53 K C 1.996 178.495 176.600 -0.168 0.000 1.048 53 K CA 1.829 57.882 56.287 -0.390 0.000 0.926 53 K CB -0.693 31.455 32.500 -0.586 0.000 0.713 53 K HN 0.316 nan 8.250 nan 0.000 0.444 54 V N 2.184 122.007 119.914 -0.152 0.000 2.295 54 V HA -0.240 3.881 4.120 0.001 0.000 0.246 54 V C 2.423 178.488 176.094 -0.049 0.000 1.049 54 V CA 1.572 63.822 62.300 -0.084 0.000 1.024 54 V CB -0.481 31.301 31.823 -0.068 0.000 0.648 54 V HN 0.255 nan 8.190 nan 0.000 0.447 55 L N -0.365 120.821 121.223 -0.062 0.000 2.012 55 L HA -0.182 4.158 4.340 0.001 0.000 0.210 55 L C 2.480 179.361 176.870 0.019 0.000 1.073 55 L CA 1.347 56.176 54.840 -0.018 0.000 0.748 55 L CB -0.817 41.219 42.059 -0.038 0.000 0.891 55 L HN 0.215 nan 8.230 nan 0.000 0.431 56 V N 0.044 119.966 119.914 0.013 0.000 2.358 56 V HA -0.271 3.850 4.120 0.001 0.000 0.246 56 V C 2.801 178.934 176.094 0.065 0.000 1.047 56 V CA 1.675 64.004 62.300 0.048 0.000 1.035 56 V CB -0.972 30.842 31.823 -0.016 0.000 0.658 56 V HN 0.473 nan 8.190 nan 0.000 0.452 57 A N 0.082 122.929 122.820 0.044 0.000 1.859 57 A HA -0.311 4.010 4.320 0.001 0.000 0.217 57 A C 2.178 179.774 177.584 0.020 0.000 1.198 57 A CA 2.291 54.345 52.037 0.028 0.000 0.629 57 A CB -0.636 18.361 19.000 -0.004 0.000 0.830 57 A HN 0.631 nan 8.150 nan 0.000 0.446 58 E N -0.857 119.351 120.200 0.014 0.000 2.153 58 E HA -0.160 4.191 4.350 0.001 0.000 0.194 58 E C 1.778 178.388 176.600 0.016 0.000 0.988 58 E CA 1.115 57.519 56.400 0.007 0.000 0.811 58 E CB -0.060 29.646 29.700 0.009 0.000 0.746 58 E HN 0.559 nan 8.360 nan 0.000 0.466 59 E N -0.288 119.947 120.200 0.058 0.000 2.340 59 E HA 0.062 4.413 4.350 0.001 0.000 0.194 59 E C 1.499 178.197 176.600 0.163 0.000 0.996 59 E CA 0.447 56.910 56.400 0.105 0.000 0.869 59 E CB 0.670 30.459 29.700 0.148 0.000 0.835 59 E HN 0.268 nan 8.360 nan 0.000 0.493 60 L N -0.470 120.838 121.223 0.143 0.000 3.217 60 L HA 0.177 4.518 4.340 0.001 0.000 0.288 60 L C 1.477 178.405 176.870 0.098 0.000 1.202 60 L CA 0.086 55.074 54.840 0.246 0.000 1.027 60 L CB 0.641 42.897 42.059 0.328 0.000 1.427 60 L HN -0.122 nan 8.230 nan 0.000 0.600 61 T N 0.362 114.912 114.554 -0.006 0.000 3.023 61 T HA -0.121 4.229 4.350 0.001 0.000 0.266 61 T C 1.804 176.448 174.700 -0.093 0.000 1.093 61 T CA 1.146 63.235 62.100 -0.017 0.000 1.129 61 T CB 0.011 68.873 68.868 -0.010 0.000 0.899 61 T HN 0.505 nan 8.240 nan 0.000 0.491 62 Q N 0.017 119.655 119.800 -0.270 0.000 2.364 62 Q HA -0.090 4.250 4.340 0.001 0.000 0.207 62 Q C 0.854 176.648 176.000 -0.344 0.000 0.970 62 Q CA 1.316 56.895 55.803 -0.373 0.000 0.888 62 Q CB -0.481 27.899 28.738 -0.595 0.000 0.951 62 Q HN 0.612 nan 8.270 nan 0.000 0.469 63 Y N 0.237 120.603 120.300 0.110 0.000 2.467 63 Y HA 0.541 5.091 4.550 0.001 0.000 0.250 63 Y C 0.791 176.739 175.900 0.081 0.000 1.155 63 Y CA -0.382 57.785 58.100 0.111 0.000 1.249 63 Y CB 0.483 39.032 38.460 0.148 0.000 1.146 63 Y HN 0.148 nan 8.280 nan 0.000 0.524 64 A N 0.208 123.127 122.820 0.165 0.000 2.320 64 A HA 0.531 4.852 4.320 0.001 0.000 0.334 64 A C 1.197 178.834 177.584 0.088 0.000 1.147 64 A CA 0.011 52.126 52.037 0.130 0.000 0.820 64 A CB 0.787 19.862 19.000 0.125 0.000 1.218 64 A HN 0.220 nan 8.150 nan 0.000 0.482 65 S N 0.405 116.156 115.700 0.085 0.000 2.436 65 S HA 0.135 4.606 4.470 0.001 0.000 0.228 65 S C 0.770 175.397 174.600 0.044 0.000 1.014 65 S CA 1.013 59.254 58.200 0.069 0.000 0.950 65 S CB -0.550 62.699 63.200 0.082 0.000 0.784 65 S HN 1.955 nan 8.310 nan 0.000 0.504 66 S N -0.340 115.383 115.700 0.039 0.000 2.615 66 S HA 0.721 5.191 4.470 0.001 0.000 0.269 66 S C -1.220 173.389 174.600 0.015 0.000 1.161 66 S CA -1.015 57.189 58.200 0.006 0.000 0.817 66 S CB 1.234 64.413 63.200 -0.035 0.000 1.131 66 S HN 0.474 nan 8.310 nan 0.000 0.467 67 I N 0.927 121.493 120.570 -0.007 0.000 2.730 67 I HA 0.654 4.825 4.170 0.001 0.000 0.298 67 I C -1.926 174.176 176.117 -0.024 0.000 1.089 67 I CA -1.402 59.907 61.300 0.015 0.000 1.041 67 I CB 1.877 39.901 38.000 0.039 0.000 1.235 67 I HN 0.816 nan 8.210 nan 0.000 0.423 68 L N 7.994 129.221 121.223 0.006 0.000 2.282 68 L HA 0.672 5.013 4.340 0.001 0.000 0.288 68 L C -1.622 175.250 176.870 0.004 0.000 1.033 68 L CA 0.036 54.862 54.840 -0.023 0.000 0.807 68 L CB 1.126 43.179 42.059 -0.009 0.000 1.209 68 L HN 0.551 nan 8.230 nan 0.000 0.423 69 L N 3.340 124.529 121.223 -0.057 0.000 2.303 69 L HA 0.599 4.940 4.340 0.001 0.000 0.256 69 L C -1.090 175.700 176.870 -0.134 0.000 1.034 69 L CA -1.039 53.748 54.840 -0.088 0.000 0.832 69 L CB 2.226 44.218 42.059 -0.113 0.000 1.403 69 L HN 0.647 nan 8.230 nan 0.000 0.419 70 D N -0.556 119.749 120.400 -0.159 0.000 2.163 70 D HA 0.276 4.917 4.640 0.001 0.000 0.248 70 D C -2.459 173.677 176.300 -0.274 0.000 1.035 70 D CA -1.849 52.028 54.000 -0.205 0.000 0.872 70 D CB 2.213 42.910 40.800 -0.171 0.000 1.183 70 D HN 0.136 nan 8.370 nan 0.000 0.445 71 P HA -0.039 nan 4.420 nan 0.000 0.229 71 P C 1.077 178.221 177.300 -0.260 0.000 1.160 71 P CA 0.734 63.533 63.100 -0.501 0.000 0.777 71 P CB 0.496 31.438 31.700 -1.263 0.000 0.814 72 E N -1.265 118.753 120.200 -0.302 0.000 2.051 72 E HA -0.163 4.188 4.350 0.001 0.000 0.192 72 E C 0.916 177.295 176.600 -0.368 0.000 0.991 72 E CA 1.318 57.493 56.400 -0.374 0.000 0.799 72 E CB -0.173 29.125 29.700 -0.671 0.000 0.748 72 E HN 0.385 nan 8.360 nan 0.000 0.449 73 Y N -2.087 118.158 120.300 -0.092 0.000 2.432 73 Y HA 0.295 4.846 4.550 0.001 0.000 0.252 73 Y C 1.825 177.630 175.900 -0.159 0.000 1.097 73 Y CA 0.137 58.167 58.100 -0.116 0.000 1.250 73 Y CB 0.645 39.015 38.460 -0.152 0.000 1.245 73 Y HN -0.010 nan 8.280 nan 0.000 0.522 74 G N -0.551 108.218 108.800 -0.051 0.000 3.126 74 G HA2 0.104 4.065 3.960 0.001 0.000 0.224 74 G HA3 0.104 4.065 3.960 0.001 0.000 0.224 74 G C 1.353 176.195 174.900 -0.096 0.000 1.142 74 G CA -0.014 45.013 45.100 -0.121 0.000 0.759 74 G HN 0.257 nan 8.290 nan 0.000 0.550 75 L N 0.536 121.723 121.223 -0.059 0.000 2.131 75 L HA -0.014 4.327 4.340 0.001 0.000 0.210 75 L C -0.120 176.737 176.870 -0.023 0.000 1.092 75 L CA 1.032 55.852 54.840 -0.033 0.000 0.759 75 L CB -0.670 41.399 42.059 0.016 0.000 0.903 75 L HN 0.122 nan 8.230 nan 0.000 0.435 76 P HA -0.091 nan 4.420 nan 0.000 0.219 76 P C 1.397 178.672 177.300 -0.042 0.000 1.150 76 P CA 1.314 64.399 63.100 -0.026 0.000 0.814 76 P CB 0.058 31.744 31.700 -0.024 0.000 0.787 77 A N 0.163 122.942 122.820 -0.068 0.000 2.015 77 A HA -0.137 4.183 4.320 0.001 0.000 0.219 77 A C 2.296 179.847 177.584 -0.054 0.000 1.163 77 A CA 1.951 53.943 52.037 -0.075 0.000 0.646 77 A CB -1.428 17.498 19.000 -0.123 0.000 0.806 77 A HN 0.332 nan 8.150 nan 0.000 0.448 78 S N -0.435 115.232 115.700 -0.055 0.000 2.387 78 S HA -0.149 4.322 4.470 0.001 0.000 0.226 78 S C 1.608 176.189 174.600 -0.030 0.000 1.026 78 S CA 1.144 59.317 58.200 -0.046 0.000 0.972 78 S CB -0.462 62.704 63.200 -0.056 0.000 0.814 78 S HN 0.536 nan 8.310 nan 0.000 0.477 79 D N 2.006 122.392 120.400 -0.024 0.000 2.144 79 D HA 0.022 4.662 4.640 0.001 0.000 0.199 79 D C 1.849 178.139 176.300 -0.016 0.000 0.984 79 D CA 1.336 55.326 54.000 -0.015 0.000 0.834 79 D CB -0.151 40.643 40.800 -0.010 0.000 0.955 79 D HN 0.589 nan 8.370 nan 0.000 0.465 80 A N 1.088 123.896 122.820 -0.020 0.000 2.251 80 A HA 0.004 4.325 4.320 0.001 0.000 0.209 80 A C 1.208 178.781 177.584 -0.017 0.000 1.187 80 A CA -0.199 51.827 52.037 -0.018 0.000 0.823 80 A CB -0.130 18.858 19.000 -0.020 0.000 0.846 80 A HN 0.191 nan 8.150 nan 0.000 0.486 81 R N 0.156 120.645 120.500 -0.019 0.000 2.783 81 R HA 0.166 4.507 4.340 0.001 0.000 0.276 81 R C 0.244 176.530 176.300 -0.022 0.000 1.223 81 R CA -0.334 55.755 56.100 -0.018 0.000 1.173 81 R CB 0.015 30.305 30.300 -0.016 0.000 1.157 81 R HN 0.306 nan 8.270 nan 0.000 0.600 82 N N -0.335 118.348 118.700 -0.029 0.000 2.385 82 N HA 0.073 4.814 4.740 0.001 0.000 0.291 82 N C -1.053 174.443 175.510 -0.023 0.000 1.298 82 N CA -0.448 52.581 53.050 -0.035 0.000 0.955 82 N CB 0.695 39.147 38.487 -0.058 0.000 1.096 82 N HN 0.496 nan 8.380 nan 0.000 0.543 83 K N -0.204 120.183 120.400 -0.022 0.000 2.207 83 K HA 0.260 4.581 4.320 0.001 0.000 0.255 83 K C -0.567 176.030 176.600 -0.005 0.000 0.941 83 K CA -0.638 55.642 56.287 -0.011 0.000 0.825 83 K CB 1.685 34.179 32.500 -0.010 0.000 1.119 83 K HN 0.566 nan 8.250 nan 0.000 0.430 84 D N 0.176 120.578 120.400 0.004 0.000 2.955 84 D HA -0.233 4.408 4.640 0.001 0.000 0.226 84 D C -1.092 175.217 176.300 0.015 0.000 1.178 84 D CA 0.717 54.725 54.000 0.014 0.000 0.808 84 D CB -0.886 39.926 40.800 0.021 0.000 1.099 84 D HN 0.629 nan 8.370 nan 0.000 0.421 85 C N 0.750 120.053 119.300 0.004 0.000 2.265 85 C HA 0.799 5.259 4.460 0.001 0.000 0.332 85 C C 1.390 176.378 174.990 -0.004 0.000 1.248 85 C CA 0.089 59.111 59.018 0.006 0.000 1.727 85 C CB -0.589 27.152 27.740 0.001 0.000 2.348 85 C HN 0.490 nan 8.230 nan 0.000 0.519 86 G N 4.364 113.160 108.800 -0.006 0.000 2.667 86 G HA2 0.432 4.392 3.960 0.001 0.000 0.250 86 G HA3 0.432 4.392 3.960 0.001 0.000 0.250 86 G C -0.985 173.885 174.900 -0.050 0.000 1.212 86 G CA -0.302 44.781 45.100 -0.028 0.000 0.874 86 G HN 0.865 nan 8.290 nan 0.000 0.561 87 L N 0.173 121.354 121.223 -0.071 0.000 2.376 87 L HA 0.648 4.989 4.340 0.001 0.000 0.275 87 L C -1.071 175.718 176.870 -0.135 0.000 0.987 87 L CA -0.638 54.149 54.840 -0.088 0.000 0.828 87 L CB 1.637 43.655 42.059 -0.069 0.000 1.249 87 L HN 0.323 nan 8.230 nan 0.000 0.409 88 L N 5.448 126.570 121.223 -0.169 0.000 2.334 88 L HA 0.636 4.977 4.340 0.001 0.000 0.273 88 L C -0.735 176.038 176.870 -0.163 0.000 1.013 88 L CA -0.435 54.279 54.840 -0.209 0.000 0.816 88 L CB 1.707 43.569 42.059 -0.328 0.000 1.278 88 L HN 0.439 nan 8.230 nan 0.000 0.431 89 L N 2.034 123.160 121.223 -0.162 0.000 2.356 89 L HA 0.751 5.092 4.340 0.001 0.000 0.277 89 L C 0.086 176.872 176.870 -0.140 0.000 0.996 89 L CA -0.895 53.836 54.840 -0.182 0.000 0.822 89 L CB 1.909 43.814 42.059 -0.258 0.000 1.256 89 L HN 0.805 nan 8.230 nan 0.000 0.413 90 A N 1.911 124.656 122.820 -0.126 0.000 2.462 90 A HA 0.104 4.425 4.320 0.001 0.000 0.243 90 A C -0.151 177.438 177.584 0.008 0.000 1.076 90 A CA 0.272 52.277 52.037 -0.052 0.000 0.773 90 A CB 0.212 19.168 19.000 -0.074 0.000 1.010 90 A HN 0.729 nan 8.150 nan 0.000 0.493 91 Y N 0.713 120.994 120.300 -0.032 0.000 2.483 91 Y HA 0.123 4.674 4.550 0.001 0.000 0.258 91 Y C 0.973 176.925 175.900 0.086 0.000 1.083 91 Y CA 0.374 58.521 58.100 0.078 0.000 1.283 91 Y CB 0.292 38.922 38.460 0.282 0.000 1.178 91 Y HN 0.764 nan 8.280 nan 0.000 0.515 92 E N 2.109 122.250 120.200 -0.098 0.000 2.366 92 E HA 0.086 4.437 4.350 0.001 0.000 0.266 92 E C -0.792 175.721 176.600 -0.145 0.000 1.051 92 E CA -0.380 55.795 56.400 -0.374 0.000 0.884 92 E CB 1.007 30.198 29.700 -0.849 0.000 1.006 92 E HN 0.169 nan 8.360 nan 0.000 0.417 93 K N 1.494 121.846 120.400 -0.080 0.000 2.412 93 K HA 0.034 4.355 4.320 0.001 0.000 0.281 93 K C 0.203 176.772 176.600 -0.052 0.000 1.027 93 K CA 0.130 56.392 56.287 -0.041 0.000 0.989 93 K CB 0.525 33.022 32.500 -0.005 0.000 0.935 93 K HN 0.539 nan 8.250 nan 0.000 0.475 94 T N 1.920 116.451 114.554 -0.038 0.000 2.814 94 T HA 0.435 4.786 4.350 0.001 0.000 0.297 94 T C 0.399 175.095 174.700 -0.007 0.000 0.956 94 T CA 0.741 62.834 62.100 -0.013 0.000 1.123 94 T CB 0.232 69.096 68.868 -0.008 0.000 0.902 94 T HN 0.846 nan 8.240 nan 0.000 0.528 95 G N 3.169 111.992 108.800 0.039 0.000 2.428 95 G HA2 0.173 4.134 3.960 0.001 0.000 0.202 95 G HA3 0.173 4.134 3.960 0.001 0.000 0.202 95 G C -1.301 173.613 174.900 0.023 0.000 1.247 95 G CA -0.075 44.992 45.100 -0.055 0.000 1.020 95 G HN 1.779 nan 8.290 nan 0.000 0.529 96 Y N -2.170 118.038 120.300 -0.153 0.000 2.457 96 Y HA 0.628 5.178 4.550 0.001 0.000 0.322 96 Y C -1.076 174.726 175.900 -0.164 0.000 1.218 96 Y CA -1.116 56.861 58.100 -0.206 0.000 1.116 96 Y CB 0.885 39.088 38.460 -0.429 0.000 1.335 96 Y HN 0.584 nan 8.280 nan 0.000 0.452 97 D N 2.854 123.262 120.400 0.014 0.000 2.363 97 D HA 0.029 4.670 4.640 0.001 0.000 0.263 97 D C 1.138 177.450 176.300 0.021 0.000 1.258 97 D CA 0.596 54.580 54.000 -0.028 0.000 0.907 97 D CB 2.027 42.821 40.800 -0.010 0.000 1.107 97 D HN 0.729 nan 8.370 nan 0.000 0.495 98 V N 5.120 125.002 119.914 -0.053 0.000 2.255 98 V HA -0.267 3.853 4.120 0.001 0.000 0.247 98 V C 1.621 177.726 176.094 0.018 0.000 1.051 98 V CA 1.669 63.969 62.300 0.001 0.000 1.018 98 V CB -0.235 31.549 31.823 -0.065 0.000 0.641 98 V HN 0.539 nan 8.190 nan 0.000 0.445 99 N N 1.749 120.447 118.700 -0.004 0.000 2.004 99 N HA -0.086 4.655 4.740 0.001 0.000 0.196 99 N C 1.103 176.619 175.510 0.010 0.000 1.064 99 N CA 1.465 54.515 53.050 0.001 0.000 0.855 99 N CB -0.770 37.713 38.487 -0.007 0.000 1.056 99 N HN 0.633 nan 8.380 nan 0.000 0.423 100 A N 1.956 124.781 122.820 0.008 0.000 2.548 100 A HA 0.053 4.374 4.320 0.001 0.000 0.247 100 A C 0.405 178.000 177.584 0.019 0.000 1.067 100 A CA -0.095 51.949 52.037 0.012 0.000 0.757 100 A CB -0.127 18.878 19.000 0.008 0.000 0.996 100 A HN 0.331 nan 8.150 nan 0.000 0.504 101 K N 2.342 122.753 120.400 0.019 0.000 2.489 101 K HA 0.349 4.670 4.320 0.001 0.000 0.278 101 K C 1.156 177.771 176.600 0.025 0.000 1.000 101 K CA 1.411 57.712 56.287 0.023 0.000 1.012 101 K CB 0.044 32.556 32.500 0.021 0.000 0.903 101 K HN 1.621 nan 8.250 nan 0.000 0.485 102 G N 3.355 112.175 108.800 0.033 0.000 2.284 102 G HA2 -0.235 3.726 3.960 0.001 0.000 0.201 102 G HA3 -0.235 3.726 3.960 0.001 0.000 0.201 102 G C -0.377 174.546 174.900 0.038 0.000 0.998 102 G CA -0.085 45.048 45.100 0.055 0.000 0.651 102 G HN 0.653 nan 8.290 nan 0.000 0.489 103 R N -0.340 120.116 120.500 -0.073 0.000 3.301 103 R HA -0.166 4.174 4.340 0.001 0.000 0.249 103 R C 0.385 176.686 176.300 0.002 0.000 0.964 103 R CA 0.954 56.956 56.100 -0.164 0.000 0.653 103 R CB -2.044 27.869 30.300 -0.646 0.000 1.043 103 R HN 0.553 nan 8.270 nan 0.000 0.454 104 L N 1.832 123.066 121.223 0.019 0.000 2.485 104 L HA 0.183 4.524 4.340 0.001 0.000 0.275 104 L C -1.030 175.835 176.870 -0.008 0.000 1.207 104 L CA -1.389 53.458 54.840 0.012 0.000 0.855 104 L CB 0.016 42.061 42.059 -0.022 0.000 1.114 104 L HN 0.003 nan 8.230 nan 0.000 0.485 105 P HA 0.273 nan 4.420 nan 0.000 0.277 105 P C -1.429 175.730 177.300 -0.234 0.000 1.240 105 P CA -0.354 62.754 63.100 0.013 0.000 0.798 105 P CB 1.431 33.245 31.700 0.189 0.000 0.979 106 D N 0.341 120.774 120.400 0.054 0.000 2.738 106 D HA 0.194 4.835 4.640 0.001 0.000 0.218 106 D C -0.767 175.669 176.300 0.227 0.000 1.345 106 D CA -0.170 53.870 54.000 0.066 0.000 0.943 106 D CB 0.520 41.325 40.800 0.009 0.000 1.514 106 D HN 0.264 nan 8.370 nan 0.000 0.585 107 C N 2.624 122.115 119.300 0.317 0.000 2.703 107 C HA 0.234 4.695 4.460 0.001 0.000 0.411 107 C C 0.783 175.829 174.990 0.093 0.000 1.290 107 C CA -0.538 58.504 59.018 0.041 0.000 2.054 107 C CB -0.329 27.206 27.740 -0.342 0.000 2.732 107 C HN 0.514 nan 8.230 nan 0.000 0.650 108 L N 3.149 124.463 121.223 0.152 0.000 2.455 108 L HA 0.049 4.390 4.340 0.001 0.000 0.272 108 L C 1.443 178.489 176.870 0.294 0.000 1.174 108 L CA -0.032 54.953 54.840 0.242 0.000 0.869 108 L CB 0.676 42.922 42.059 0.310 0.000 1.130 108 L HN 0.800 nan 8.230 nan 0.000 0.474 109 V N -0.318 119.711 119.914 0.193 0.000 3.078 109 V HA -0.099 4.021 4.120 0.001 0.000 0.265 109 V C 1.239 177.383 176.094 0.083 0.000 1.122 109 V CA 1.222 63.598 62.300 0.127 0.000 1.141 109 V CB -0.643 31.225 31.823 0.075 0.000 0.735 109 V HN 0.904 nan 8.190 nan 0.000 0.498 110 E N -1.125 119.121 120.200 0.076 0.000 2.451 110 E HA 0.191 4.542 4.350 0.001 0.000 0.194 110 E C -0.751 175.498 176.600 -0.585 0.000 1.027 110 E CA -0.212 56.053 56.400 -0.225 0.000 0.914 110 E CB 0.129 29.658 29.700 -0.285 0.000 1.054 110 E HN 0.762 nan 8.360 nan 0.000 0.461 111 W N 1.063 122.431 121.300 0.112 0.000 2.883 111 W HA 0.287 4.948 4.660 0.001 0.000 0.335 111 W C -0.096 176.564 176.519 0.235 0.000 1.083 111 W CA -0.550 56.887 57.345 0.153 0.000 1.233 111 W CB 1.785 31.369 29.460 0.207 0.000 1.412 111 W HN -0.179 nan 8.180 nan 0.000 0.490 112 S N 0.411 116.300 115.700 0.316 0.000 2.667 112 S HA 0.777 5.247 4.470 0.001 0.000 0.292 112 S C 0.596 175.143 174.600 -0.087 0.000 1.126 112 S CA -0.333 57.962 58.200 0.159 0.000 0.881 112 S CB 1.553 64.803 63.200 0.084 0.000 1.132 112 S HN 0.682 nan 8.310 nan 0.000 0.492 113 A N 1.528 124.209 122.820 -0.232 0.000 1.873 113 A HA -0.172 4.149 4.320 0.001 0.000 0.218 113 A C 2.054 179.582 177.584 -0.092 0.000 1.193 113 A CA 2.308 54.197 52.037 -0.248 0.000 0.629 113 A CB -1.271 17.618 19.000 -0.186 0.000 0.826 113 A HN 0.940 nan 8.150 nan 0.000 0.447 114 K N -0.681 119.692 120.400 -0.044 0.000 2.077 114 K HA -0.231 4.090 4.320 0.001 0.000 0.213 114 K C 2.252 178.863 176.600 0.018 0.000 1.051 114 K CA 2.134 58.413 56.287 -0.014 0.000 0.929 114 K CB -0.182 32.309 32.500 -0.014 0.000 0.715 114 K HN 0.473 nan 8.250 nan 0.000 0.451 115 R N -0.055 120.475 120.500 0.049 0.000 2.148 115 R HA -0.022 4.318 4.340 0.001 0.000 0.223 115 R C 2.207 178.689 176.300 0.305 0.000 1.088 115 R CA 0.990 57.153 56.100 0.106 0.000 0.985 115 R CB -0.074 30.208 30.300 -0.031 0.000 0.880 115 R HN 0.218 nan 8.270 nan 0.000 0.451 116 L N 0.142 121.501 121.223 0.226 0.000 2.068 116 L HA -0.058 4.283 4.340 0.001 0.000 0.204 116 L C 2.446 179.332 176.870 0.025 0.000 1.076 116 L CA 1.045 55.941 54.840 0.093 0.000 0.753 116 L CB -0.393 41.598 42.059 -0.114 0.000 0.910 116 L HN 0.039 nan 8.230 nan 0.000 0.439 117 K N 0.739 121.140 120.400 0.002 0.000 2.074 117 K HA -0.250 4.071 4.320 0.001 0.000 0.209 117 K C 1.946 178.555 176.600 0.016 0.000 1.048 117 K CA 1.772 58.057 56.287 -0.003 0.000 0.926 117 K CB -0.008 32.488 32.500 -0.006 0.000 0.713 117 K HN 0.283 nan 8.250 nan 0.000 0.444 118 E N -0.379 119.843 120.200 0.037 0.000 2.338 118 E HA -0.133 4.218 4.350 0.001 0.000 0.197 118 E C 1.717 178.350 176.600 0.056 0.000 1.007 118 E CA 0.522 56.946 56.400 0.040 0.000 0.849 118 E CB 0.272 29.996 29.700 0.040 0.000 0.774 118 E HN 0.310 nan 8.360 nan 0.000 0.506 119 Q N -1.106 118.743 119.800 0.082 0.000 2.392 119 Q HA 0.054 4.395 4.340 0.001 0.000 0.203 119 Q C 1.098 177.112 176.000 0.024 0.000 0.917 119 Q CA 0.790 56.641 55.803 0.079 0.000 0.939 119 Q CB 1.575 30.393 28.738 0.134 0.000 1.063 119 Q HN 0.406 nan 8.270 nan 0.000 0.516 120 G N 0.238 109.043 108.800 0.009 0.000 2.192 120 G HA2 -0.192 3.769 3.960 0.001 0.000 0.193 120 G HA3 -0.192 3.769 3.960 0.001 0.000 0.193 120 G C 0.265 175.148 174.900 -0.028 0.000 0.999 120 G CA -0.108 44.987 45.100 -0.008 0.000 0.659 120 G HN 0.476 nan 8.290 nan 0.000 0.503 121 A N 0.053 122.848 122.820 -0.042 0.000 2.488 121 A HA 0.579 4.899 4.320 0.001 0.000 0.249 121 A C 0.935 178.487 177.584 -0.054 0.000 1.083 121 A CA 0.967 52.963 52.037 -0.068 0.000 0.768 121 A CB -0.008 18.933 19.000 -0.097 0.000 1.017 121 A HN 0.519 nan 8.150 nan 0.000 0.496 122 N N 0.632 119.293 118.700 -0.065 0.000 2.336 122 N HA 0.386 5.126 4.740 0.001 0.000 0.189 122 N C -0.015 175.459 175.510 -0.059 0.000 1.113 122 N CA 0.618 53.639 53.050 -0.048 0.000 0.858 122 N CB 0.420 38.880 38.487 -0.044 0.000 0.970 122 N HN 0.792 nan 8.380 nan 0.000 0.471 123 A N -0.093 122.665 122.820 -0.104 0.000 2.612 123 A HA 0.577 4.898 4.320 0.001 0.000 0.293 123 A C -1.350 176.188 177.584 -0.078 0.000 1.075 123 A CA -0.509 51.471 52.037 -0.095 0.000 0.680 123 A CB 1.201 19.982 19.000 -0.365 0.000 1.279 123 A HN -0.096 nan 8.150 nan 0.000 0.411 124 V N 1.957 121.895 119.914 0.040 0.000 2.483 124 V HA 0.548 4.668 4.120 0.001 0.000 0.295 124 V C 0.031 176.248 176.094 0.205 0.000 1.035 124 V CA -0.539 61.793 62.300 0.054 0.000 0.896 124 V CB 1.729 33.564 31.823 0.020 0.000 0.986 124 V HN 0.800 nan 8.190 nan 0.000 0.447 125 K N 4.533 125.033 120.400 0.167 0.000 2.376 125 K HA 0.492 4.812 4.320 0.001 0.000 0.257 125 K C -2.006 174.815 176.600 0.368 0.000 0.939 125 K CA -0.474 55.963 56.287 0.250 0.000 0.809 125 K CB 1.743 34.278 32.500 0.058 0.000 1.121 125 K HN 0.579 nan 8.250 nan 0.000 0.425 126 F N 5.382 125.522 119.950 0.316 0.000 2.518 126 F HA 0.327 4.855 4.527 0.001 0.000 0.323 126 F C -1.191 174.690 175.800 0.136 0.000 1.129 126 F CA -1.227 56.936 58.000 0.271 0.000 0.920 126 F CB 1.114 40.349 39.000 0.391 0.000 1.160 126 F HN 0.424 nan 8.300 nan 0.000 0.440 127 L N 7.316 128.330 121.223 -0.348 0.000 2.305 127 L HA 0.596 4.937 4.340 0.001 0.000 0.281 127 L C -1.691 175.001 176.870 -0.296 0.000 1.085 127 L CA -0.363 54.304 54.840 -0.288 0.000 0.813 127 L CB 1.203 43.073 42.059 -0.315 0.000 1.157 127 L HN 0.688 nan 8.230 nan 0.000 0.436 128 L N 5.543 126.727 121.223 -0.065 0.000 2.404 128 L HA 0.467 4.808 4.340 0.001 0.000 0.272 128 L C -1.382 175.496 176.870 0.013 0.000 0.980 128 L CA -0.243 54.663 54.840 0.110 0.000 0.836 128 L CB 1.237 43.414 42.059 0.198 0.000 1.238 128 L HN 0.523 nan 8.230 nan 0.000 0.408 129 Y N 4.883 125.256 120.300 0.121 0.000 2.569 129 Y HA 0.239 4.789 4.550 0.001 0.000 0.332 129 Y C -0.594 175.545 175.900 0.398 0.000 1.120 129 Y CA 0.904 59.102 58.100 0.163 0.000 1.416 129 Y CB 0.243 38.623 38.460 -0.134 0.000 1.210 129 Y HN 0.530 nan 8.280 nan 0.000 0.528 130 Y N 2.546 123.095 120.300 0.415 0.000 2.477 130 Y HA 0.370 4.920 4.550 0.001 0.000 0.347 130 Y C -1.280 174.718 175.900 0.163 0.000 0.981 130 Y CA -1.413 56.875 58.100 0.314 0.000 1.033 130 Y CB 1.681 40.324 38.460 0.305 0.000 1.245 130 Y HN 0.553 nan 8.280 nan 0.000 0.455 131 D N 3.738 123.885 120.400 -0.421 0.000 2.473 131 D HA 0.221 4.861 4.640 0.001 0.000 0.253 131 D C 0.529 176.589 176.300 -0.400 0.000 1.233 131 D CA -0.426 53.339 54.000 -0.391 0.000 0.908 131 D CB 1.467 41.870 40.800 -0.663 0.000 1.170 131 D HN 0.376 nan 8.370 nan 0.000 0.558 132 V N 1.305 121.178 119.914 -0.069 0.000 2.794 132 V HA -0.109 4.012 4.120 0.001 0.000 0.260 132 V C 0.786 176.834 176.094 -0.076 0.000 1.103 132 V CA 1.497 63.813 62.300 0.027 0.000 1.125 132 V CB -0.329 31.533 31.823 0.065 0.000 0.702 132 V HN 0.464 nan 8.190 nan 0.000 0.494 133 D N -1.114 119.200 120.400 -0.143 0.000 2.398 133 D HA 0.149 4.790 4.640 0.001 0.000 0.210 133 D C 0.570 176.781 176.300 -0.149 0.000 1.094 133 D CA -0.014 53.910 54.000 -0.127 0.000 0.839 133 D CB 0.296 41.024 40.800 -0.120 0.000 0.963 133 D HN 0.443 nan 8.370 nan 0.000 0.506 134 D N 0.981 121.252 120.400 -0.216 0.000 2.361 134 D HA 0.227 4.868 4.640 0.001 0.000 0.239 134 D C 0.354 176.581 176.300 -0.122 0.000 1.200 134 D CA -0.150 53.736 54.000 -0.191 0.000 0.915 134 D CB 1.113 41.757 40.800 -0.260 0.000 1.170 134 D HN -0.006 nan 8.370 nan 0.000 0.444 135 A N 1.564 124.337 122.820 -0.079 0.000 2.586 135 A HA -0.093 4.228 4.320 0.001 0.000 0.231 135 A C 1.220 178.786 177.584 -0.030 0.000 1.055 135 A CA 0.131 52.143 52.037 -0.043 0.000 0.756 135 A CB 0.186 19.171 19.000 -0.024 0.000 0.988 135 A HN 0.627 nan 8.150 nan 0.000 0.509 136 E N 0.612 120.809 120.200 -0.006 0.000 2.150 136 E HA -0.134 4.217 4.350 0.001 0.000 0.193 136 E C 1.718 178.339 176.600 0.036 0.000 0.985 136 E CA 1.892 58.305 56.400 0.021 0.000 0.814 136 E CB -0.120 29.596 29.700 0.027 0.000 0.752 136 E HN 0.796 nan 8.360 nan 0.000 0.466 137 E N -0.066 120.150 120.200 0.026 0.000 2.058 137 E HA -0.193 4.158 4.350 0.001 0.000 0.194 137 E C 1.963 178.587 176.600 0.041 0.000 0.997 137 E CA 1.106 57.526 56.400 0.034 0.000 0.801 137 E CB -0.131 29.583 29.700 0.023 0.000 0.746 137 E HN 0.297 nan 8.360 nan 0.000 0.450 138 I N 1.821 122.405 120.570 0.024 0.000 2.090 138 I HA -0.250 3.920 4.170 0.001 0.000 0.236 138 I C 1.997 178.147 176.117 0.054 0.000 1.064 138 I CA 1.280 62.596 61.300 0.027 0.000 1.324 138 I CB -1.365 36.631 38.000 -0.006 0.000 1.044 138 I HN 0.087 nan 8.210 nan 0.000 0.399 139 N N 1.010 119.727 118.700 0.030 0.000 2.166 139 N HA -0.164 4.577 4.740 0.001 0.000 0.186 139 N C 1.971 177.620 175.510 0.233 0.000 1.019 139 N CA 0.907 54.016 53.050 0.099 0.000 0.856 139 N CB -0.478 38.031 38.487 0.037 0.000 0.993 139 N HN 0.409 nan 8.380 nan 0.000 0.426 140 I N 1.051 121.722 120.570 0.167 0.000 2.335 140 I HA -0.321 3.850 4.170 0.001 0.000 0.251 140 I C 1.704 177.942 176.117 0.202 0.000 1.129 140 I CA 1.334 62.741 61.300 0.179 0.000 1.402 140 I CB 0.076 38.150 38.000 0.123 0.000 1.069 140 I HN 0.203 nan 8.210 nan 0.000 0.424 141 Q N 0.247 120.154 119.800 0.179 0.000 2.187 141 Q HA -0.166 4.174 4.340 0.001 0.000 0.199 141 Q C 2.126 178.275 176.000 0.249 0.000 0.957 141 Q CA 1.166 57.078 55.803 0.182 0.000 0.857 141 Q CB 0.045 28.855 28.738 0.119 0.000 0.929 141 Q HN 0.510 nan 8.270 nan 0.000 0.453 142 K N 0.944 121.519 120.400 0.291 0.000 2.025 142 K HA -0.102 4.219 4.320 0.001 0.000 0.207 142 K C 2.012 178.882 176.600 0.450 0.000 1.049 142 K CA 1.003 57.519 56.287 0.382 0.000 0.933 142 K CB 0.012 32.822 32.500 0.517 0.000 0.714 142 K HN 0.028 nan 8.250 nan 0.000 0.438 143 K N 0.838 121.538 120.400 0.499 0.000 1.991 143 K HA -0.159 4.161 4.320 0.001 0.000 0.212 143 K C 2.298 179.215 176.600 0.530 0.000 1.049 143 K CA 1.418 58.063 56.287 0.596 0.000 0.932 143 K CB -0.322 32.507 32.500 0.548 0.000 0.717 143 K HN 0.139 nan 8.250 nan 0.000 0.441 144 A N 0.935 123.968 122.820 0.355 0.000 1.896 144 A HA -0.279 4.042 4.320 0.001 0.000 0.220 144 A C 2.113 179.841 177.584 0.239 0.000 1.206 144 A CA 1.942 54.129 52.037 0.250 0.000 0.647 144 A CB -1.136 17.984 19.000 0.199 0.000 0.828 144 A HN 0.418 nan 8.150 nan 0.000 0.455 145 Y N 0.077 120.449 120.300 0.121 0.000 2.097 145 Y HA -0.222 4.329 4.550 0.001 0.000 0.282 145 Y C 2.211 178.095 175.900 -0.027 0.000 1.152 145 Y CA 1.873 59.983 58.100 0.017 0.000 1.136 145 Y CB -0.137 38.320 38.460 -0.005 0.000 0.975 145 Y HN 0.275 nan 8.280 nan 0.000 0.498 146 I N 0.344 121.031 120.570 0.195 0.000 2.454 146 I HA -0.243 3.928 4.170 0.001 0.000 0.254 146 I C 2.061 178.321 176.117 0.238 0.000 1.156 146 I CA 1.301 62.696 61.300 0.159 0.000 1.433 146 I CB -1.355 36.741 38.000 0.159 0.000 1.082 146 I HN 0.381 nan 8.210 nan 0.000 0.432 147 E N 0.600 120.966 120.200 0.277 0.000 2.047 147 E HA -0.170 4.180 4.350 0.001 0.000 0.191 147 E C 2.295 178.889 176.600 -0.009 0.000 0.987 147 E CA 0.863 57.354 56.400 0.152 0.000 0.799 147 E CB -0.127 29.617 29.700 0.072 0.000 0.752 147 E HN 0.430 nan 8.360 nan 0.000 0.449 148 R N 0.620 121.066 120.500 -0.090 0.000 2.119 148 R HA -0.174 4.167 4.340 0.001 0.000 0.246 148 R C 2.368 178.542 176.300 -0.210 0.000 1.146 148 R CA 1.508 57.510 56.100 -0.164 0.000 0.962 148 R CB -0.461 29.684 30.300 -0.258 0.000 0.863 148 R HN 0.234 nan 8.270 nan 0.000 0.442 149 I N -0.238 120.142 120.570 -0.317 0.000 2.233 149 I HA -0.122 4.048 4.170 0.001 0.000 0.243 149 I C 2.618 178.416 176.117 -0.531 0.000 1.093 149 I CA 1.287 62.309 61.300 -0.463 0.000 1.380 149 I CB -0.892 36.694 38.000 -0.689 0.000 1.067 149 I HN 0.318 nan 8.210 nan 0.000 0.413 150 G N 0.584 109.178 108.800 -0.344 0.000 2.513 150 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 150 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 150 G C 1.774 176.654 174.900 -0.032 0.000 1.160 150 G CA 1.277 46.361 45.100 -0.025 0.000 0.767 150 G HN 0.347 nan 8.290 nan 0.000 0.571 151 S N 0.127 115.797 115.700 -0.049 0.000 2.348 151 S HA -0.087 4.383 4.470 0.001 0.000 0.221 151 S C 2.086 176.652 174.600 -0.058 0.000 1.033 151 S CA 1.380 59.557 58.200 -0.039 0.000 1.010 151 S CB -0.343 62.831 63.200 -0.043 0.000 0.891 151 S HN 0.569 nan 8.310 nan 0.000 0.442 152 E N -0.014 120.128 120.200 -0.096 0.000 2.055 152 E HA -0.262 4.089 4.350 0.001 0.000 0.209 152 E C 2.327 178.880 176.600 -0.078 0.000 1.036 152 E CA 1.776 58.123 56.400 -0.088 0.000 0.849 152 E CB -0.290 29.346 29.700 -0.107 0.000 0.767 152 E HN 0.492 nan 8.360 nan 0.000 0.461 153 C N -0.013 119.221 119.300 -0.110 0.000 2.413 153 C HA -0.116 4.344 4.460 0.001 0.000 0.276 153 C C 2.756 177.752 174.990 0.009 0.000 1.248 153 C CA 0.381 59.367 59.018 -0.052 0.000 1.742 153 C CB -0.786 26.928 27.740 -0.043 0.000 2.017 153 C HN 0.311 nan 8.230 nan 0.000 0.481 154 V N 1.125 121.051 119.914 0.020 0.000 2.343 154 V HA -0.228 3.892 4.120 0.001 0.000 0.247 154 V C 2.638 178.745 176.094 0.021 0.000 1.051 154 V CA 2.307 64.630 62.300 0.038 0.000 1.036 154 V CB -1.027 30.821 31.823 0.041 0.000 0.654 154 V HN 0.620 nan 8.190 nan 0.000 0.451 155 A N -1.032 121.790 122.820 0.002 0.000 2.014 155 A HA -0.092 4.229 4.320 0.001 0.000 0.218 155 A C 2.006 179.589 177.584 -0.002 0.000 1.163 155 A CA 1.099 53.135 52.037 -0.002 0.000 0.652 155 A CB -0.202 18.791 19.000 -0.011 0.000 0.808 155 A HN 0.498 nan 8.150 nan 0.000 0.449 156 E N -0.573 119.624 120.200 -0.006 0.000 2.479 156 E HA 0.024 4.375 4.350 0.001 0.000 0.193 156 E C -0.346 176.259 176.600 0.007 0.000 1.049 156 E CA 0.257 56.654 56.400 -0.006 0.000 0.870 156 E CB 0.032 29.720 29.700 -0.020 0.000 0.944 156 E HN 0.456 nan 8.360 nan 0.000 0.492 157 D N 0.419 120.830 120.400 0.018 0.000 2.870 157 D HA -0.217 4.424 4.640 0.001 0.000 0.228 157 D C -0.502 175.821 176.300 0.040 0.000 1.147 157 D CA 0.417 54.437 54.000 0.032 0.000 0.757 157 D CB -1.348 39.469 40.800 0.029 0.000 1.091 157 D HN 0.301 nan 8.370 nan 0.000 0.429 158 I N -0.227 120.368 120.570 0.041 0.000 2.404 158 I HA 0.460 4.630 4.170 0.001 0.000 0.293 158 I C -2.389 173.788 176.117 0.100 0.000 0.992 158 I CA -2.244 59.085 61.300 0.049 0.000 1.149 158 I CB 1.819 39.828 38.000 0.016 0.000 1.315 158 I HN -0.281 nan 8.210 nan 0.000 0.446 159 P HA 0.102 nan 4.420 nan 0.000 0.275 159 P C -1.294 176.206 177.300 0.334 0.000 1.227 159 P CA 0.010 63.234 63.100 0.206 0.000 0.781 159 P CB 0.286 32.111 31.700 0.208 0.000 0.906 160 F N 4.532 124.577 119.950 0.159 0.000 2.385 160 F HA 0.474 5.002 4.527 0.001 0.000 0.360 160 F C -1.323 174.623 175.800 0.244 0.000 1.122 160 F CA -1.774 56.336 58.000 0.183 0.000 1.090 160 F CB -0.202 38.863 39.000 0.108 0.000 1.150 160 F HN 0.095 nan 8.300 nan 0.000 0.472 161 F N 7.050 127.032 119.950 0.053 0.000 2.405 161 F HA 0.404 4.931 4.527 0.001 0.000 0.355 161 F C -0.450 175.190 175.800 -0.267 0.000 1.121 161 F CA -0.945 56.967 58.000 -0.146 0.000 1.112 161 F CB 1.288 40.270 39.000 -0.032 0.000 1.126 161 F HN 0.316 nan 8.300 nan 0.000 0.481 162 L N 4.469 125.469 121.223 -0.371 0.000 2.272 162 L HA 0.399 4.740 4.340 0.001 0.000 0.289 162 L C -0.197 176.612 176.870 -0.102 0.000 1.032 162 L CA -0.244 54.425 54.840 -0.286 0.000 0.810 162 L CB 1.005 42.730 42.059 -0.557 0.000 1.205 162 L HN 0.648 nan 8.230 nan 0.000 0.422 163 E N 4.050 124.246 120.200 -0.006 0.000 2.216 163 E HA 0.519 4.869 4.350 0.001 0.000 0.279 163 E C -1.666 174.892 176.600 -0.069 0.000 0.997 163 E CA -0.706 55.683 56.400 -0.018 0.000 0.817 163 E CB 1.513 31.207 29.700 -0.011 0.000 1.096 163 E HN 0.519 nan 8.360 nan 0.000 0.393 164 V N 6.273 126.149 119.914 -0.064 0.000 2.444 164 V HA 0.320 4.440 4.120 0.001 0.000 0.294 164 V C -0.332 175.728 176.094 -0.056 0.000 1.022 164 V CA -0.683 61.583 62.300 -0.057 0.000 0.850 164 V CB 1.421 33.238 31.823 -0.009 0.000 0.992 164 V HN 0.685 nan 8.190 nan 0.000 0.426 165 L N 5.186 126.324 121.223 -0.141 0.000 2.298 165 L HA 0.529 4.869 4.340 0.001 0.000 0.284 165 L C 0.595 177.539 176.870 0.122 0.000 1.013 165 L CA -0.354 54.406 54.840 -0.134 0.000 0.824 165 L CB 2.188 43.953 42.059 -0.489 0.000 1.221 165 L HN 0.769 nan 8.230 nan 0.000 0.418 166 T N 0.051 114.739 114.554 0.223 0.000 2.882 166 T HA 0.562 4.912 4.350 0.001 0.000 0.287 166 T C -0.500 174.501 174.700 0.501 0.000 1.014 166 T CA -0.361 61.961 62.100 0.370 0.000 1.049 166 T CB 1.369 70.437 68.868 0.332 0.000 1.001 166 T HN 0.560 nan 8.240 nan 0.000 0.525 167 Y N -1.817 118.647 120.300 0.274 0.000 2.788 167 Y HA 0.734 5.285 4.550 0.001 0.000 0.335 167 Y C -2.059 174.018 175.900 0.294 0.000 1.287 167 Y CA -1.350 56.879 58.100 0.214 0.000 1.068 167 Y CB 1.333 39.797 38.460 0.006 0.000 1.340 167 Y HN 0.643 nan 8.280 nan 0.000 0.449 168 D N 0.349 120.874 120.400 0.207 0.000 2.966 168 D HA 0.199 4.839 4.640 0.001 0.000 0.222 168 D C -0.717 175.638 176.300 0.093 0.000 1.292 168 D CA -0.311 53.688 54.000 -0.001 0.000 0.907 168 D CB 2.147 43.008 40.800 0.102 0.000 1.621 168 D HN 0.726 nan 8.370 nan 0.000 0.557 169 D N 1.353 121.767 120.400 0.023 0.000 2.264 169 D HA -0.066 4.575 4.640 0.001 0.000 0.208 169 D C 1.132 177.461 176.300 0.049 0.000 0.966 169 D CA 0.574 54.619 54.000 0.075 0.000 0.864 169 D CB 0.367 41.199 40.800 0.054 0.000 0.933 169 D HN 0.403 nan 8.370 nan 0.000 0.499 170 N N 0.295 119.014 118.700 0.032 0.000 2.494 170 N HA -0.007 4.734 4.740 0.001 0.000 0.182 170 N C 0.591 176.135 175.510 0.057 0.000 1.076 170 N CA 0.373 53.440 53.050 0.028 0.000 0.908 170 N CB 1.107 39.596 38.487 0.004 0.000 0.967 170 N HN 0.300 nan 8.380 nan 0.000 0.449 171 I N 1.218 121.850 120.570 0.105 0.000 2.862 171 I HA 0.204 4.375 4.170 0.001 0.000 0.285 171 I C -1.987 174.207 176.117 0.128 0.000 1.339 171 I CA -1.402 59.991 61.300 0.155 0.000 1.002 171 I CB 1.807 39.986 38.000 0.297 0.000 1.618 171 I HN -0.328 nan 8.210 nan 0.000 0.593 172 P HA -0.110 nan 4.420 nan 0.000 0.228 172 P C 0.156 177.454 177.300 -0.003 0.000 1.151 172 P CA 1.175 64.297 63.100 0.037 0.000 0.770 172 P CB 0.025 31.745 31.700 0.032 0.000 0.786 173 D N -1.112 119.286 120.400 -0.003 0.000 2.441 173 D HA 0.110 4.751 4.640 0.001 0.000 0.231 173 D C 0.733 176.964 176.300 -0.115 0.000 1.073 173 D CA -0.536 53.445 54.000 -0.033 0.000 0.850 173 D CB -0.073 40.733 40.800 0.011 0.000 1.062 173 D HN -0.308 nan 8.370 nan 0.000 0.524 174 N N 1.781 120.340 118.700 -0.235 0.000 2.364 174 N HA -0.026 4.715 4.740 0.001 0.000 0.183 174 N C 1.791 177.196 175.510 -0.175 0.000 1.022 174 N CA 1.220 53.994 53.050 -0.459 0.000 0.883 174 N CB 0.233 38.492 38.487 -0.380 0.000 0.965 174 N HN 0.543 nan 8.380 nan 0.000 0.438 175 G N -0.784 108.001 108.800 -0.024 0.000 2.777 175 G HA2 -0.061 3.900 3.960 0.001 0.000 0.211 175 G HA3 -0.061 3.900 3.960 0.001 0.000 0.211 175 G C 0.434 175.479 174.900 0.243 0.000 1.149 175 G CA 0.186 45.344 45.100 0.098 0.000 0.785 175 G HN 0.376 nan 8.290 nan 0.000 0.536 176 S N -0.073 115.730 115.700 0.173 0.000 2.576 176 S HA 0.113 4.584 4.470 0.001 0.000 0.272 176 S C 1.707 176.360 174.600 0.088 0.000 1.352 176 S CA 0.024 58.314 58.200 0.149 0.000 1.021 176 S CB 1.533 64.794 63.200 0.101 0.000 0.887 176 S HN 0.095 nan 8.310 nan 0.000 0.542 177 V N 2.106 121.936 119.914 -0.141 0.000 2.282 177 V HA -0.204 3.916 4.120 0.001 0.000 0.249 177 V C 2.720 178.683 176.094 -0.219 0.000 1.057 177 V CA 2.426 64.456 62.300 -0.451 0.000 1.032 177 V CB -1.476 30.134 31.823 -0.355 0.000 0.645 177 V HN 1.037 nan 8.190 nan 0.000 0.447 178 E N -0.457 119.699 120.200 -0.074 0.000 2.077 178 E HA -0.242 4.109 4.350 0.001 0.000 0.193 178 E C 2.078 178.677 176.600 -0.001 0.000 0.989 178 E CA 1.477 57.853 56.400 -0.040 0.000 0.800 178 E CB -0.172 29.532 29.700 0.006 0.000 0.746 178 E HN 0.588 nan 8.360 nan 0.000 0.452 179 F N 0.856 120.780 119.950 -0.043 0.000 2.186 179 F HA -0.088 4.440 4.527 0.001 0.000 0.299 179 F C 2.150 177.956 175.800 0.011 0.000 1.090 179 F CA 1.239 59.236 58.000 -0.005 0.000 1.307 179 F CB -0.230 38.789 39.000 0.032 0.000 1.019 179 F HN 0.086 nan 8.300 nan 0.000 0.489 180 A N 0.381 123.307 122.820 0.176 0.000 1.892 180 A HA -0.274 4.047 4.320 0.001 0.000 0.218 180 A C 2.241 179.847 177.584 0.038 0.000 1.188 180 A CA 2.084 54.224 52.037 0.171 0.000 0.631 180 A CB -0.734 18.310 19.000 0.074 0.000 0.822 180 A HN 0.425 nan 8.150 nan 0.000 0.447 181 K N -0.450 119.876 120.400 -0.122 0.000 2.113 181 K HA -0.154 4.167 4.320 0.001 0.000 0.208 181 K C 1.863 178.398 176.600 -0.109 0.000 1.047 181 K CA 1.851 58.064 56.287 -0.122 0.000 0.928 181 K CB -0.468 31.948 32.500 -0.141 0.000 0.716 181 K HN 0.580 nan 8.250 nan 0.000 0.446 182 V N -1.040 118.733 119.914 -0.234 0.000 2.599 182 V HA -0.056 4.065 4.120 0.001 0.000 0.245 182 V C 2.149 178.036 176.094 -0.345 0.000 1.046 182 V CA 0.817 62.924 62.300 -0.322 0.000 1.065 182 V CB -0.540 31.011 31.823 -0.453 0.000 0.703 182 V HN 0.145 nan 8.190 nan 0.000 0.464 183 K N 1.059 121.235 120.400 -0.374 0.000 2.090 183 K HA -0.254 4.066 4.320 0.001 0.000 0.218 183 K C 0.129 176.618 176.600 -0.184 0.000 1.055 183 K CA 2.929 59.092 56.287 -0.207 0.000 0.941 183 K CB -1.446 31.087 32.500 0.056 0.000 0.722 183 K HN 0.444 nan 8.250 nan 0.000 0.458 184 P HA -0.175 nan 4.420 nan 0.000 0.215 184 P C 1.080 178.244 177.300 -0.226 0.000 1.153 184 P CA 1.404 64.282 63.100 -0.371 0.000 0.853 184 P CB -0.092 31.113 31.700 -0.825 0.000 0.788 185 R N -0.093 120.297 120.500 -0.182 0.000 2.090 185 R HA -0.094 4.246 4.340 0.001 0.000 0.228 185 R C 1.996 178.240 176.300 -0.094 0.000 1.110 185 R CA 1.192 57.224 56.100 -0.115 0.000 0.973 185 R CB -0.183 30.059 30.300 -0.097 0.000 0.869 185 R HN -0.011 nan 8.270 nan 0.000 0.440 186 K N 0.189 120.520 120.400 -0.115 0.000 1.991 186 K HA -0.129 4.192 4.320 0.001 0.000 0.212 186 K C 2.113 178.715 176.600 0.004 0.000 1.049 186 K CA 1.490 57.747 56.287 -0.051 0.000 0.932 186 K CB -0.708 31.753 32.500 -0.065 0.000 0.717 186 K HN 0.085 nan 8.250 nan 0.000 0.441 187 V N 2.549 122.448 119.914 -0.025 0.000 2.223 187 V HA -0.258 3.863 4.120 0.001 0.000 0.244 187 V C 2.068 178.129 176.094 -0.055 0.000 1.045 187 V CA 1.986 64.270 62.300 -0.026 0.000 1.000 187 V CB -0.670 31.110 31.823 -0.071 0.000 0.635 187 V HN 0.284 nan 8.190 nan 0.000 0.445 188 N N 0.037 118.680 118.700 -0.095 0.000 2.069 188 N HA -0.166 4.575 4.740 0.001 0.000 0.191 188 N C 1.804 177.271 175.510 -0.072 0.000 1.031 188 N CA 1.360 54.352 53.050 -0.097 0.000 0.852 188 N CB -0.479 37.949 38.487 -0.098 0.000 1.018 188 N HN 0.434 nan 8.380 nan 0.000 0.423 189 E N 1.141 121.308 120.200 -0.055 0.000 2.070 189 E HA -0.065 4.286 4.350 0.001 0.000 0.197 189 E C 0.977 177.535 176.600 -0.070 0.000 1.004 189 E CA 0.651 57.022 56.400 -0.049 0.000 0.805 189 E CB -0.724 28.958 29.700 -0.030 0.000 0.744 189 E HN 0.369 nan 8.360 nan 0.000 0.451 193 L N 1.541 122.620 121.223 -0.241 0.000 1.988 193 L HA 0.111 4.451 4.340 0.001 0.000 0.207 193 L C 1.366 177.979 176.870 -0.427 0.000 1.071 193 L CA 1.960 56.552 54.840 -0.413 0.000 0.744 193 L CB -0.398 41.168 42.059 -0.822 0.000 0.893 193 L HN 0.132 nan 8.230 nan 0.000 0.433 194 F N -0.274 119.476 119.950 -0.333 0.000 2.695 194 F HA 0.152 4.680 4.527 0.001 0.000 0.301 194 F C 1.899 177.649 175.800 -0.082 0.000 1.182 194 F CA 0.320 58.068 58.000 -0.420 0.000 1.412 194 F CB -0.852 37.822 39.000 -0.545 0.000 1.056 194 F HN 0.065 nan 8.300 nan 0.000 0.522 195 S N -1.530 114.239 115.700 0.115 0.000 2.539 195 S HA 0.061 4.532 4.470 0.001 0.000 0.221 195 S C 0.590 175.354 174.600 0.274 0.000 0.987 195 S CA -0.287 57.979 58.200 0.110 0.000 0.929 195 S CB 0.041 63.235 63.200 -0.011 0.000 0.832 195 S HN 0.232 nan 8.310 nan 0.000 0.492 196 E N 2.438 122.820 120.200 0.305 0.000 2.414 196 E HA 0.041 4.392 4.350 0.001 0.000 0.263 196 E C -1.950 174.803 176.600 0.254 0.000 1.000 196 E CA -1.404 55.157 56.400 0.268 0.000 0.914 196 E CB 0.201 30.060 29.700 0.265 0.000 0.948 196 E HN 0.051 nan 8.360 nan 0.000 0.444 197 P HA -0.213 nan 4.420 nan 0.000 0.218 197 P C 1.292 178.618 177.300 0.044 0.000 1.146 197 P CA 1.386 64.552 63.100 0.109 0.000 0.813 197 P CB 0.009 31.739 31.700 0.050 0.000 0.778 198 R N -1.004 119.442 120.500 -0.091 0.000 2.159 198 R HA -0.112 4.229 4.340 0.001 0.000 0.237 198 R C 1.303 177.417 176.300 -0.310 0.000 1.131 198 R CA 1.598 57.528 56.100 -0.284 0.000 0.982 198 R CB -1.421 28.581 30.300 -0.495 0.000 0.868 198 R HN 0.155 nan 8.270 nan 0.000 0.453 199 F N 1.406 121.441 119.950 0.142 0.000 2.754 199 F HA 0.223 4.751 4.527 0.001 0.000 0.297 199 F C 0.195 176.132 175.800 0.229 0.000 1.122 199 F CA -0.303 57.818 58.000 0.202 0.000 1.400 199 F CB -0.236 38.929 39.000 0.276 0.000 1.117 199 F HN 0.024 nan 8.300 nan 0.000 0.587 200 N N 1.060 119.935 118.700 0.293 0.000 2.698 200 N HA -0.177 4.564 4.740 0.001 0.000 0.258 200 N C -0.462 175.243 175.510 0.326 0.000 0.978 200 N CA 0.135 53.340 53.050 0.258 0.000 0.777 200 N CB -1.401 37.210 38.487 0.207 0.000 0.907 200 N HN 0.062 nan 8.380 nan 0.000 0.543 201 V N 0.708 120.747 119.914 0.208 0.000 2.649 201 V HA 0.048 4.168 4.120 0.001 0.000 0.292 201 V C 1.445 177.510 176.094 -0.048 0.000 1.055 201 V CA 0.033 62.295 62.300 -0.063 0.000 1.023 201 V CB 1.651 33.340 31.823 -0.223 0.000 0.992 201 V HN 0.242 nan 8.190 nan 0.000 0.480 202 D N 1.929 122.255 120.400 -0.122 0.000 2.323 202 D HA 0.144 4.785 4.640 0.001 0.000 0.218 202 D C -0.004 176.106 176.300 -0.316 0.000 0.973 202 D CA 1.051 54.970 54.000 -0.135 0.000 0.890 202 D CB 1.102 41.865 40.800 -0.062 0.000 1.011 202 D HN 0.357 nan 8.370 nan 0.000 0.499 203 V N 1.206 120.794 119.914 -0.543 0.000 2.932 203 V HA 0.317 4.437 4.120 0.001 0.000 0.307 203 V C -0.622 175.159 176.094 -0.521 0.000 1.147 203 V CA -0.821 61.083 62.300 -0.660 0.000 0.951 203 V CB 2.895 33.918 31.823 -1.333 0.000 1.031 203 V HN -0.087 nan 8.190 nan 0.000 0.426 204 L N 3.306 124.359 121.223 -0.283 0.000 2.275 204 L HA 0.529 4.869 4.340 0.001 0.000 0.288 204 L C 0.147 176.992 176.870 -0.043 0.000 1.046 204 L CA -0.418 54.332 54.840 -0.150 0.000 0.805 204 L CB 1.226 43.248 42.059 -0.062 0.000 1.193 204 L HN 0.551 nan 8.230 nan 0.000 0.426 205 K N 4.117 124.516 120.400 -0.001 0.000 2.268 205 K HA 0.436 4.757 4.320 0.001 0.000 0.276 205 K C -0.725 175.923 176.600 0.081 0.000 1.080 205 K CA -0.378 55.962 56.287 0.089 0.000 0.910 205 K CB 1.331 33.910 32.500 0.132 0.000 1.163 205 K HN 0.437 nan 8.250 nan 0.000 0.465 206 V N -0.092 119.911 119.914 0.148 0.000 2.864 206 V HA 0.442 4.563 4.120 0.001 0.000 0.314 206 V C -0.319 175.879 176.094 0.173 0.000 1.073 206 V CA -1.198 61.182 62.300 0.133 0.000 0.956 206 V CB 1.799 33.692 31.823 0.116 0.000 1.023 206 V HN 0.615 nan 8.190 nan 0.000 0.435 207 E N 1.838 122.087 120.200 0.081 0.000 2.366 207 E HA 0.444 4.795 4.350 0.001 0.000 0.266 207 E C -0.059 176.513 176.600 -0.047 0.000 1.051 207 E CA -0.730 55.692 56.400 0.036 0.000 0.884 207 E CB 1.471 31.176 29.700 0.008 0.000 1.006 207 E HN 0.886 nan 8.360 nan 0.000 0.417 208 V N 0.747 120.551 119.914 -0.183 0.000 2.694 208 V HA -0.028 4.093 4.120 0.001 0.000 0.306 208 V C -1.469 174.378 176.094 -0.412 0.000 1.054 208 V CA -1.060 60.957 62.300 -0.472 0.000 1.161 208 V CB 0.081 31.651 31.823 -0.423 0.000 0.916 208 V HN 0.717 nan 8.190 nan 0.000 0.490 209 P HA 0.005 nan 4.420 nan 0.000 0.231 209 P C 0.281 177.338 177.300 -0.404 0.000 1.158 209 P CA 1.079 63.903 63.100 -0.460 0.000 0.763 209 P CB -0.095 31.280 31.700 -0.541 0.000 0.805 210 V N -3.974 115.704 119.914 -0.394 0.000 3.102 210 V HA 0.610 4.730 4.120 0.001 0.000 0.312 210 V C -0.136 175.919 176.094 -0.066 0.000 1.135 210 V CA -1.396 60.717 62.300 -0.313 0.000 1.022 210 V CB 1.656 33.121 31.823 -0.597 0.000 1.056 210 V HN -0.169 nan 8.190 nan 0.000 0.436 214 Y N 0.147 120.524 120.300 0.128 0.000 2.666 214 Y HA 0.319 4.870 4.550 0.001 0.000 0.264 214 Y C -0.461 175.561 175.900 0.203 0.000 1.054 214 Y CA -0.537 57.635 58.100 0.120 0.000 1.121 214 Y CB 1.318 39.812 38.460 0.055 0.000 1.190 214 Y HN -0.251 nan 8.280 nan 0.000 0.587 215 V N -0.155 119.947 119.914 0.313 0.000 2.628 215 V HA 0.231 4.352 4.120 0.001 0.000 0.306 215 V C 0.293 176.543 176.094 0.260 0.000 1.045 215 V CA -1.609 60.875 62.300 0.307 0.000 0.905 215 V CB 2.210 34.103 31.823 0.117 0.000 0.997 215 V HN 0.187 nan 8.190 nan 0.000 0.436 216 E N 1.963 122.294 120.200 0.218 0.000 2.708 216 E HA 0.152 4.502 4.350 0.001 0.000 0.260 216 E C 1.321 177.996 176.600 0.126 0.000 0.937 216 E CA 1.370 57.862 56.400 0.152 0.000 0.953 216 E CB 0.240 30.024 29.700 0.140 0.000 0.915 216 E HN 1.119 nan 8.360 nan 0.000 0.487 217 G N 3.452 112.266 108.800 0.022 0.000 2.234 217 G HA2 -0.315 3.645 3.960 0.001 0.000 0.260 217 G HA3 -0.315 3.645 3.960 0.001 0.000 0.260 217 G C 0.470 175.153 174.900 -0.362 0.000 0.987 217 G CA 0.408 45.414 45.100 -0.158 0.000 0.625 217 G HN 0.579 nan 8.290 nan 0.000 0.532 218 F N 1.290 121.208 119.950 -0.053 0.000 2.706 218 F HA 0.679 5.207 4.527 0.001 0.000 0.313 218 F C 1.287 177.057 175.800 -0.050 0.000 1.096 218 F CA 0.249 58.207 58.000 -0.069 0.000 1.219 218 F CB 1.005 39.934 39.000 -0.118 0.000 1.051 218 F HN 0.418 nan 8.300 nan 0.000 0.568 219 A N 1.414 124.304 122.820 0.117 0.000 2.273 219 A HA 0.472 4.793 4.320 0.001 0.000 0.315 219 A C 0.276 177.891 177.584 0.052 0.000 1.256 219 A CA -0.519 51.570 52.037 0.087 0.000 0.851 219 A CB 0.158 19.245 19.000 0.144 0.000 1.172 219 A HN 0.281 nan 8.150 nan 0.000 0.508 220 E N 3.170 123.388 120.200 0.030 0.000 2.341 220 E HA 0.467 4.818 4.350 0.001 0.000 0.279 220 E C 0.412 177.041 176.600 0.048 0.000 1.395 220 E CA 0.314 56.730 56.400 0.027 0.000 1.648 220 E CB 0.021 29.727 29.700 0.010 0.000 1.524 220 E HN 0.871 nan 8.360 nan 0.000 0.462 221 G N 1.058 109.905 108.800 0.080 0.000 2.552 221 G HA2 -0.041 3.920 3.960 0.001 0.000 0.137 221 G HA3 -0.041 3.920 3.960 0.001 0.000 0.137 221 G C -1.277 173.694 174.900 0.117 0.000 1.135 221 G CA -0.926 44.235 45.100 0.101 0.000 1.047 221 G HN 0.219 nan 8.290 nan 0.000 0.501 222 E N -0.173 120.109 120.200 0.137 0.000 2.465 222 E HA 0.395 4.746 4.350 0.001 0.000 0.260 222 E C -0.219 176.448 176.600 0.112 0.000 0.980 222 E CA 0.027 56.469 56.400 0.070 0.000 0.927 222 E CB 0.974 30.665 29.700 -0.015 0.000 0.934 222 E HN 0.303 nan 8.360 nan 0.000 0.459 223 V N 5.300 125.243 119.914 0.049 0.000 2.427 223 V HA 0.091 4.211 4.120 0.001 0.000 0.286 223 V C 0.796 176.856 176.094 -0.058 0.000 1.034 223 V CA -0.364 61.970 62.300 0.057 0.000 0.893 223 V CB 1.600 33.463 31.823 0.067 0.000 0.982 223 V HN 0.664 nan 8.190 nan 0.000 0.452 224 V N 3.673 123.504 119.914 -0.138 0.000 2.908 224 V HA 0.203 4.323 4.120 0.001 0.000 0.240 224 V C -0.119 175.753 176.094 -0.369 0.000 1.117 224 V CA 0.618 62.677 62.300 -0.402 0.000 1.133 224 V CB -0.025 31.332 31.823 -0.776 0.000 0.857 224 V HN 0.793 nan 8.190 nan 0.000 0.478 225 Y N 0.380 120.748 120.300 0.113 0.000 2.485 225 Y HA 0.594 5.145 4.550 0.001 0.000 0.345 225 Y C 0.642 176.611 175.900 0.115 0.000 0.998 225 Y CA -1.107 57.067 58.100 0.123 0.000 1.059 225 Y CB 0.888 39.454 38.460 0.177 0.000 1.234 225 Y HN 0.025 nan 8.280 nan 0.000 0.461 226 T N -2.080 112.631 114.554 0.261 0.000 2.868 226 T HA 0.218 4.569 4.350 0.001 0.000 0.292 226 T C 0.949 175.795 174.700 0.243 0.000 1.028 226 T CA -0.692 61.527 62.100 0.199 0.000 1.059 226 T CB 1.154 70.104 68.868 0.136 0.000 0.991 226 T HN 0.776 nan 8.240 nan 0.000 0.531 227 K N 0.533 121.077 120.400 0.240 0.000 2.074 227 K HA -0.175 4.145 4.320 0.001 0.000 0.209 227 K C 2.299 179.082 176.600 0.305 0.000 1.048 227 K CA 1.988 58.485 56.287 0.351 0.000 0.926 227 K CB -0.175 32.532 32.500 0.345 0.000 0.713 227 K HN 0.709 nan 8.250 nan 0.000 0.444 228 E N 0.454 120.759 120.200 0.174 0.000 2.038 228 E HA -0.200 4.151 4.350 0.001 0.000 0.195 228 E C 1.820 178.466 176.600 0.078 0.000 1.000 228 E CA 1.650 58.109 56.400 0.099 0.000 0.803 228 E CB 0.015 29.753 29.700 0.063 0.000 0.750 228 E HN 0.325 nan 8.360 nan 0.000 0.448 229 E N 0.325 120.575 120.200 0.083 0.000 2.017 229 E HA -0.215 4.136 4.350 0.001 0.000 0.193 229 E C 2.132 178.705 176.600 -0.045 0.000 0.997 229 E CA 0.940 57.330 56.400 -0.017 0.000 0.804 229 E CB -0.292 29.455 29.700 0.079 0.000 0.757 229 E HN 0.272 nan 8.360 nan 0.000 0.448 230 A N 1.883 124.800 122.820 0.163 0.000 1.894 230 A HA -0.340 3.981 4.320 0.001 0.000 0.220 230 A C 2.478 180.320 177.584 0.430 0.000 1.237 230 A CA 2.673 54.877 52.037 0.279 0.000 0.660 230 A CB -1.287 17.924 19.000 0.352 0.000 0.835 230 A HN 0.348 nan 8.150 nan 0.000 0.461 231 A N -1.759 121.246 122.820 0.308 0.000 1.884 231 A HA -0.290 4.031 4.320 0.001 0.000 0.219 231 A C 2.115 179.777 177.584 0.131 0.000 1.197 231 A CA 2.147 54.240 52.037 0.093 0.000 0.637 231 A CB -0.634 18.334 19.000 -0.054 0.000 0.827 231 A HN 0.576 nan 8.150 nan 0.000 0.450 232 Q N -0.871 118.960 119.800 0.051 0.000 2.084 232 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 232 Q C 1.954 177.995 176.000 0.069 0.000 0.978 232 Q CA 1.573 57.385 55.803 0.014 0.000 0.844 232 Q CB -0.673 28.024 28.738 -0.068 0.000 0.898 232 Q HN 0.816 nan 8.270 nan 0.000 0.426 233 H N -0.691 118.432 119.070 0.089 0.000 2.422 233 H HA -0.095 4.462 4.556 0.001 0.000 0.298 233 H C 1.865 177.163 175.328 -0.050 0.000 1.098 233 H CA 0.847 56.888 56.048 -0.011 0.000 1.315 233 H CB -0.372 29.321 29.762 -0.114 0.000 1.382 233 H HN 0.229 nan 8.280 nan 0.000 0.523 234 F N 0.751 120.771 119.950 0.116 0.000 2.149 234 F HA -0.078 4.449 4.527 0.001 0.000 0.294 234 F C 2.534 178.395 175.800 0.100 0.000 1.095 234 F CA 0.797 58.859 58.000 0.104 0.000 1.276 234 F CB 0.068 39.128 39.000 0.101 0.000 1.023 234 F HN -0.090 nan 8.300 nan 0.000 0.480 235 K N 0.489 121.048 120.400 0.265 0.000 2.032 235 K HA -0.196 4.125 4.320 0.001 0.000 0.209 235 K C 1.667 178.331 176.600 0.107 0.000 1.048 235 K CA 1.739 58.120 56.287 0.157 0.000 0.927 235 K CB -0.703 31.854 32.500 0.094 0.000 0.712 235 K HN 0.164 nan 8.250 nan 0.000 0.441 236 D N 0.623 121.076 120.400 0.090 0.000 2.158 236 D HA -0.204 4.437 4.640 0.001 0.000 0.197 236 D C 1.944 178.251 176.300 0.011 0.000 0.995 236 D CA 1.112 55.147 54.000 0.057 0.000 0.846 236 D CB -0.017 40.836 40.800 0.089 0.000 0.941 236 D HN 0.370 nan 8.370 nan 0.000 0.456 237 Q N 0.216 120.009 119.800 -0.012 0.000 2.046 237 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 237 Q C 1.693 177.598 176.000 -0.158 0.000 0.975 237 Q CA 1.731 57.462 55.803 -0.119 0.000 0.836 237 Q CB -0.021 28.610 28.738 -0.178 0.000 0.896 237 Q HN 0.098 nan 8.270 nan 0.000 0.428 238 D N -0.065 120.340 120.400 0.008 0.000 2.123 238 D HA -0.144 4.496 4.640 0.001 0.000 0.196 238 D C 1.483 177.824 176.300 0.067 0.000 0.992 238 D CA 1.630 55.697 54.000 0.113 0.000 0.833 238 D CB -0.224 40.748 40.800 0.286 0.000 0.954 238 D HN 0.367 nan 8.370 nan 0.000 0.455 239 A N -0.348 122.502 122.820 0.050 0.000 2.235 239 A HA 0.349 4.670 4.320 0.001 0.000 0.208 239 A C 2.085 179.679 177.584 0.018 0.000 1.172 239 A CA 1.116 53.181 52.037 0.046 0.000 0.786 239 A CB -0.507 18.520 19.000 0.045 0.000 0.804 239 A HN 0.302 nan 8.150 nan 0.000 0.479 240 A N -1.344 121.458 122.820 -0.031 0.000 2.206 240 A HA 0.335 4.655 4.320 0.001 0.000 0.211 240 A C 1.095 178.650 177.584 -0.048 0.000 1.158 240 A CA 1.370 53.377 52.037 -0.050 0.000 0.761 240 A CB -0.195 18.746 19.000 -0.097 0.000 0.801 240 A HN 0.459 nan 8.150 nan 0.000 0.473 241 T N -2.563 111.969 114.554 -0.036 0.000 2.853 241 T HA 0.438 4.789 4.350 0.001 0.000 0.311 241 T C 0.275 174.999 174.700 0.040 0.000 1.307 241 T CA 0.073 62.148 62.100 -0.041 0.000 1.019 241 T CB 1.035 69.829 68.868 -0.123 0.000 1.264 241 T HN 0.510 nan 8.240 nan 0.000 0.497 242 H N 2.118 121.225 119.070 0.062 0.000 2.648 242 H HA 0.565 5.122 4.556 0.001 0.000 0.265 242 H C 0.412 175.790 175.328 0.084 0.000 0.961 242 H CA -0.259 55.831 56.048 0.070 0.000 1.185 242 H CB -0.050 29.744 29.762 0.052 0.000 1.449 242 H HN 0.244 nan 8.280 nan 0.000 0.523 243 L N 1.529 122.550 121.223 -0.337 0.000 2.421 243 L HA 0.382 4.723 4.340 0.001 0.000 0.263 243 L C -2.058 174.817 176.870 0.008 0.000 1.122 243 L CA -2.459 52.273 54.840 -0.179 0.000 0.804 243 L CB 0.793 42.671 42.059 -0.300 0.000 1.150 243 L HN 0.064 nan 8.230 nan 0.000 0.457 244 P HA 0.064 nan 4.420 nan 0.000 0.268 244 P C -1.652 175.644 177.300 -0.006 0.000 1.205 244 P CA 0.259 63.361 63.100 0.004 0.000 0.771 244 P CB 0.230 31.914 31.700 -0.028 0.000 0.858 245 Y N 2.181 122.435 120.300 -0.077 0.000 2.524 245 Y HA 0.793 5.344 4.550 0.001 0.000 0.347 245 Y C -0.780 175.083 175.900 -0.061 0.000 1.005 245 Y CA -1.700 56.349 58.100 -0.085 0.000 1.025 245 Y CB 1.327 39.758 38.460 -0.048 0.000 1.275 245 Y HN 0.293 nan 8.280 nan 0.000 0.460 246 I N 0.254 120.853 120.570 0.048 0.000 2.647 246 I HA 0.548 4.719 4.170 0.001 0.000 0.295 246 I C -1.663 174.572 176.117 0.196 0.000 1.078 246 I CA -1.322 59.991 61.300 0.021 0.000 1.048 246 I CB 1.876 39.927 38.000 0.085 0.000 1.239 246 I HN 0.567 nan 8.210 nan 0.000 0.421 247 Y N 4.911 125.355 120.300 0.239 0.000 2.346 247 Y HA 0.494 5.044 4.550 0.001 0.000 0.330 247 Y C 0.186 176.223 175.900 0.229 0.000 1.178 247 Y CA -0.996 57.245 58.100 0.235 0.000 1.331 247 Y CB 1.029 39.613 38.460 0.205 0.000 1.253 247 Y HN 0.535 nan 8.280 nan 0.000 0.529 248 L N -0.143 121.260 121.223 0.300 0.000 2.317 248 L HA 0.616 4.956 4.340 0.001 0.000 0.281 248 L C 0.881 177.656 176.870 -0.157 0.000 1.024 248 L CA -0.507 54.372 54.840 0.065 0.000 0.810 248 L CB 1.731 43.810 42.059 0.033 0.000 1.240 248 L HN 0.552 nan 8.230 nan 0.000 0.427 249 S N 2.578 117.934 115.700 -0.574 0.000 2.383 249 S HA 0.031 4.501 4.470 0.001 0.000 0.227 249 S C 1.247 175.608 174.600 -0.399 0.000 1.026 249 S CA 0.300 57.926 58.200 -0.956 0.000 0.981 249 S CB -0.684 61.857 63.200 -1.097 0.000 0.818 249 S HN 2.091 nan 8.310 nan 0.000 0.472 250 A N 0.626 123.293 122.820 -0.254 0.000 2.416 250 A HA 0.181 4.501 4.320 0.001 0.000 0.293 250 A C 1.617 179.126 177.584 -0.125 0.000 1.452 250 A CA 0.893 52.846 52.037 -0.139 0.000 0.738 250 A CB -2.310 16.638 19.000 -0.086 0.000 1.123 250 A HN 2.254 nan 8.150 nan 0.000 0.389 251 G N -2.402 106.310 108.800 -0.145 0.000 2.284 251 G HA2 -0.078 3.883 3.960 0.001 0.000 0.268 251 G HA3 -0.078 3.883 3.960 0.001 0.000 0.268 251 G C 1.465 176.301 174.900 -0.107 0.000 0.980 251 G CA 1.478 46.508 45.100 -0.118 0.000 0.631 251 G HN 2.521 nan 8.290 nan 0.000 0.548 252 V N -0.178 119.670 119.914 -0.110 0.000 3.185 252 V HA 0.730 4.851 4.120 0.001 0.000 0.305 252 V C 0.911 176.954 176.094 -0.086 0.000 1.090 252 V CA 0.084 62.340 62.300 -0.073 0.000 1.107 252 V CB 1.264 33.071 31.823 -0.027 0.000 1.061 252 V HN 1.400 nan 8.190 nan 0.000 0.480 253 S N 2.181 117.860 115.700 -0.036 0.000 2.617 253 S HA 0.610 5.081 4.470 0.001 0.000 0.269 253 S C 1.275 175.887 174.600 0.020 0.000 1.292 253 S CA -0.159 58.023 58.200 -0.029 0.000 1.010 253 S CB 1.199 64.395 63.200 -0.006 0.000 0.944 253 S HN 1.770 nan 8.310 nan 0.000 0.536 254 A N 0.794 123.617 122.820 0.006 0.000 1.940 254 A HA -0.117 4.204 4.320 0.001 0.000 0.219 254 A C 2.091 179.744 177.584 0.115 0.000 1.176 254 A CA 2.006 54.081 52.037 0.063 0.000 0.631 254 A CB -1.075 17.936 19.000 0.018 0.000 0.814 254 A HN 0.910 nan 8.150 nan 0.000 0.446 255 E N -0.804 119.440 120.200 0.073 0.000 2.076 255 E HA -0.054 4.297 4.350 0.001 0.000 0.190 255 E C 1.817 178.471 176.600 0.091 0.000 0.979 255 E CA 0.774 57.215 56.400 0.068 0.000 0.807 255 E CB -0.279 29.446 29.700 0.043 0.000 0.761 255 E HN 0.418 nan 8.360 nan 0.000 0.454 256 L N -0.013 121.269 121.223 0.098 0.000 2.083 256 L HA -0.088 4.253 4.340 0.001 0.000 0.209 256 L C 1.969 178.912 176.870 0.122 0.000 1.083 256 L CA 1.643 56.549 54.840 0.110 0.000 0.752 256 L CB -0.766 41.341 42.059 0.079 0.000 0.899 256 L HN 0.202 nan 8.230 nan 0.000 0.433 257 F N 0.434 120.372 119.950 -0.020 0.000 2.102 257 F HA -0.236 4.292 4.527 0.001 0.000 0.298 257 F C 2.522 178.322 175.800 -0.001 0.000 1.105 257 F CA 2.061 60.045 58.000 -0.027 0.000 1.239 257 F CB -0.515 38.469 39.000 -0.027 0.000 0.991 257 F HN 0.237 nan 8.300 nan 0.000 0.474 258 Q N -0.320 119.472 119.800 -0.013 0.000 2.096 258 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 258 Q C 2.081 178.044 176.000 -0.061 0.000 0.982 258 Q CA 1.646 57.400 55.803 -0.083 0.000 0.850 258 Q CB -0.266 28.476 28.738 0.006 0.000 0.901 258 Q HN 0.308 nan 8.270 nan 0.000 0.422 259 E N -0.132 120.080 120.200 0.020 0.000 2.153 259 E HA -0.117 4.233 4.350 0.001 0.000 0.194 259 E C 1.996 178.639 176.600 0.071 0.000 0.988 259 E CA 1.262 57.727 56.400 0.108 0.000 0.811 259 E CB -0.179 29.665 29.700 0.240 0.000 0.746 259 E HN 0.375 nan 8.360 nan 0.000 0.466 260 T N 1.444 115.944 114.554 -0.090 0.000 2.777 260 T HA -0.058 4.293 4.350 0.001 0.000 0.266 260 T C 2.123 176.687 174.700 -0.227 0.000 1.040 260 T CA 0.770 62.746 62.100 -0.206 0.000 1.141 260 T CB -0.190 68.537 68.868 -0.234 0.000 0.868 260 T HN 0.119 nan 8.240 nan 0.000 0.444 261 L N 0.402 121.426 121.223 -0.331 0.000 2.141 261 L HA -0.054 4.287 4.340 0.001 0.000 0.209 261 L C 2.601 179.479 176.870 0.014 0.000 1.094 261 L CA 1.235 55.922 54.840 -0.255 0.000 0.763 261 L CB -0.536 41.376 42.059 -0.244 0.000 0.908 261 L HN 0.209 nan 8.230 nan 0.000 0.437 262 K N -0.284 120.130 120.400 0.022 0.000 2.025 262 K HA -0.175 4.146 4.320 0.001 0.000 0.207 262 K C 2.102 178.763 176.600 0.102 0.000 1.049 262 K CA 1.471 57.810 56.287 0.087 0.000 0.933 262 K CB -0.291 32.261 32.500 0.086 0.000 0.714 262 K HN 0.059 nan 8.250 nan 0.000 0.438 263 F N 1.842 121.740 119.950 -0.086 0.000 2.134 263 F HA -0.226 4.302 4.527 0.001 0.000 0.299 263 F C 2.201 177.779 175.800 -0.371 0.000 1.097 263 F CA 1.367 59.257 58.000 -0.184 0.000 1.264 263 F CB -0.389 38.464 39.000 -0.246 0.000 1.001 263 F HN 0.004 nan 8.300 nan 0.000 0.479 264 A N -0.335 122.237 122.820 -0.413 0.000 1.873 264 A HA -0.350 3.971 4.320 0.001 0.000 0.218 264 A C 2.085 179.658 177.584 -0.018 0.000 1.193 264 A CA 2.279 54.072 52.037 -0.408 0.000 0.629 264 A CB -1.609 17.423 19.000 0.053 0.000 0.826 264 A HN 0.680 nan 8.150 nan 0.000 0.447 265 H N -0.180 118.952 119.070 0.103 0.000 2.290 265 H HA -0.129 4.428 4.556 0.001 0.000 0.298 265 H C 1.949 177.250 175.328 -0.046 0.000 1.087 265 H CA 2.124 58.236 56.048 0.106 0.000 1.291 265 H CB -0.195 29.651 29.762 0.140 0.000 1.369 265 H HN 0.624 nan 8.280 nan 0.000 0.492 266 E N -0.135 120.031 120.200 -0.057 0.000 2.209 266 E HA -0.172 4.179 4.350 0.001 0.000 0.196 266 E C 2.009 178.434 176.600 -0.292 0.000 0.993 266 E CA 0.738 57.032 56.400 -0.177 0.000 0.819 266 E CB -0.119 29.488 29.700 -0.154 0.000 0.745 266 E HN 0.649 nan 8.360 nan 0.000 0.477 267 A N 0.306 122.893 122.820 -0.387 0.000 2.238 267 A HA 0.250 4.570 4.320 0.001 0.000 0.208 267 A C 1.588 179.090 177.584 -0.136 0.000 1.177 267 A CA 0.727 52.578 52.037 -0.309 0.000 0.804 267 A CB -0.193 18.552 19.000 -0.425 0.000 0.823 267 A HN 0.307 nan 8.150 nan 0.000 0.482 268 G N -1.811 106.905 108.800 -0.140 0.000 2.171 268 G HA2 0.139 4.100 3.960 0.001 0.000 0.238 268 G HA3 0.139 4.100 3.960 0.001 0.000 0.238 268 G C 0.174 175.096 174.900 0.037 0.000 1.039 268 G CA 0.195 45.240 45.100 -0.092 0.000 0.759 268 G HN 1.577 nan 8.290 nan 0.000 0.501 269 A N 0.322 123.229 122.820 0.145 0.000 2.260 269 A HA 0.676 4.997 4.320 0.001 0.000 0.312 269 A C 0.708 178.474 177.584 0.304 0.000 1.321 269 A CA -0.407 51.832 52.037 0.336 0.000 0.928 269 A CB 0.362 19.714 19.000 0.588 0.000 1.158 269 A HN 0.390 nan 8.150 nan 0.000 0.542 270 K N 3.508 124.017 120.400 0.181 0.000 2.502 270 K HA 0.202 4.523 4.320 0.001 0.000 0.244 270 K C -0.564 175.933 176.600 -0.171 0.000 1.249 270 K CA -0.076 56.202 56.287 -0.015 0.000 1.193 270 K CB -0.572 31.913 32.500 -0.025 0.000 1.674 270 K HN 0.693 nan 8.250 nan 0.000 0.302 271 F N -0.443 119.350 119.950 -0.261 0.000 2.459 271 F HA 0.204 4.732 4.527 0.001 0.000 0.346 271 F C 0.517 176.036 175.800 -0.470 0.000 1.128 271 F CA -0.679 56.863 58.000 -0.764 0.000 1.268 271 F CB 0.504 38.970 39.000 -0.891 0.000 1.161 271 F HN 0.103 nan 8.300 nan 0.000 0.583 272 N N 2.384 120.814 118.700 -0.449 0.000 2.321 272 N HA 0.401 5.141 4.740 0.001 0.000 0.242 272 N C 0.343 175.820 175.510 -0.055 0.000 1.141 272 N CA 0.444 53.353 53.050 -0.234 0.000 0.864 272 N CB 0.862 39.291 38.487 -0.096 0.000 1.100 272 N HN 1.089 nan 8.380 nan 0.000 0.510 273 G N -0.301 108.551 108.800 0.087 0.000 2.315 273 G HA2 0.088 4.049 3.960 0.001 0.000 0.296 273 G HA3 0.088 4.049 3.960 0.001 0.000 0.296 273 G C -1.479 173.573 174.900 0.253 0.000 1.289 273 G CA -0.357 44.856 45.100 0.188 0.000 0.996 273 G HN 0.259 nan 8.290 nan 0.000 0.487 274 V N -2.723 117.338 119.914 0.246 0.000 3.159 274 V HA 0.908 5.029 4.120 0.001 0.000 0.308 274 V C -0.727 175.500 176.094 0.223 0.000 1.190 274 V CA -1.042 61.439 62.300 0.302 0.000 1.037 274 V CB 1.890 33.981 31.823 0.446 0.000 1.060 274 V HN 1.754 nan 8.190 nan 0.000 0.437 275 L N 2.520 123.859 121.223 0.193 0.000 2.316 275 L HA 0.800 5.141 4.340 0.001 0.000 0.280 275 L C -0.623 176.264 176.870 0.028 0.000 1.006 275 L CA 0.048 54.956 54.840 0.114 0.000 0.836 275 L CB 0.868 42.986 42.059 0.100 0.000 1.221 275 L HN 1.062 nan 8.230 nan 0.000 0.418 276 C N 4.329 123.650 119.300 0.035 0.000 2.379 276 C HA 0.916 5.377 4.460 0.001 0.000 0.323 276 C C 0.897 175.860 174.990 -0.044 0.000 1.262 276 C CA 0.251 59.231 59.018 -0.064 0.000 1.581 276 C CB 0.323 28.074 27.740 0.018 0.000 2.221 276 C HN 1.045 nan 8.230 nan 0.000 0.497 277 G N 3.724 112.412 108.800 -0.187 0.000 2.667 277 G HA2 0.222 4.183 3.960 0.001 0.000 0.209 277 G HA3 0.222 4.183 3.960 0.001 0.000 0.209 277 G C 1.120 175.446 174.900 -0.958 0.000 1.963 277 G CA -0.241 44.736 45.100 -0.206 0.000 0.728 277 G HN 0.674 nan 8.290 nan 0.000 0.807 278 R N 0.587 120.476 120.500 -1.019 0.000 2.083 278 R HA -0.052 4.289 4.340 0.001 0.000 0.237 278 R C 2.881 178.622 176.300 -0.931 0.000 1.137 278 R CA 1.471 56.721 56.100 -1.416 0.000 0.951 278 R CB -0.611 29.256 30.300 -0.722 0.000 0.851 278 R HN 0.360 nan 8.270 nan 0.000 0.434 279 A N 0.654 123.145 122.820 -0.548 0.000 1.915 279 A HA -0.266 4.055 4.320 0.001 0.000 0.220 279 A C 2.176 179.613 177.584 -0.245 0.000 1.198 279 A CA 2.497 54.345 52.037 -0.315 0.000 0.647 279 A CB -1.050 17.809 19.000 -0.235 0.000 0.825 279 A HN 0.402 nan 8.150 nan 0.000 0.456 280 T N -1.502 112.870 114.554 -0.302 0.000 2.896 280 T HA -0.050 4.301 4.350 0.001 0.000 0.263 280 T C 1.357 176.114 174.700 0.095 0.000 1.050 280 T CA 1.083 63.135 62.100 -0.081 0.000 1.140 280 T CB -0.257 68.617 68.868 0.011 0.000 0.877 280 T HN 0.964 nan 8.240 nan 0.000 0.457 281 W N 0.898 122.219 121.300 0.035 0.000 2.714 281 W HA 0.368 5.028 4.660 0.001 0.000 0.353 281 W C 1.397 177.818 176.519 -0.165 0.000 0.999 281 W CA 0.233 57.596 57.345 0.030 0.000 1.629 281 W CB -0.738 28.622 29.460 -0.167 0.000 1.106 281 W HN 0.242 nan 8.180 nan 0.000 0.545 282 S N 1.544 117.154 115.700 -0.151 0.000 2.402 282 S HA -0.154 4.316 4.470 0.001 0.000 0.233 282 S C 1.966 176.470 174.600 -0.161 0.000 1.030 282 S CA 1.786 59.919 58.200 -0.112 0.000 1.003 282 S CB -1.267 61.810 63.200 -0.204 0.000 0.813 282 S HN 0.301 nan 8.310 nan 0.000 0.477 283 G N 0.633 109.283 108.800 -0.249 0.000 2.625 283 G HA2 0.276 4.236 3.960 0.001 0.000 0.214 283 G HA3 0.276 4.236 3.960 0.001 0.000 0.214 283 G C 1.279 175.316 174.900 -1.439 0.000 1.132 283 G CA 0.416 45.209 45.100 -0.513 0.000 0.782 283 G HN 0.777 nan 8.290 nan 0.000 0.538 284 A N -0.330 121.595 122.820 -1.490 0.000 2.218 284 A HA 0.424 4.745 4.320 0.001 0.000 0.209 284 A C 2.249 179.614 177.584 -0.365 0.000 1.168 284 A CA 0.629 52.060 52.037 -1.011 0.000 0.804 284 A CB 0.089 18.724 19.000 -0.608 0.000 0.834 284 A HN 0.193 nan 8.150 nan 0.000 0.482 285 V N -0.467 119.309 119.914 -0.229 0.000 2.446 285 V HA -0.187 3.933 4.120 0.001 0.000 0.244 285 V C 2.597 178.641 176.094 -0.083 0.000 1.039 285 V CA 1.956 64.237 62.300 -0.033 0.000 1.045 285 V CB -0.350 31.530 31.823 0.094 0.000 0.681 285 V HN 0.748 nan 8.190 nan 0.000 0.459 286 Q N -0.278 119.359 119.800 -0.272 0.000 2.123 286 Q HA -0.142 4.199 4.340 0.001 0.000 0.199 286 Q C 2.180 177.982 176.000 -0.330 0.000 0.966 286 Q CA 1.661 57.131 55.803 -0.555 0.000 0.845 286 Q CB 0.115 28.453 28.738 -0.665 0.000 0.907 286 Q HN 0.505 nan 8.270 nan 0.000 0.439 287 V N 0.443 120.201 119.914 -0.260 0.000 2.379 287 V HA -0.235 3.886 4.120 0.001 0.000 0.245 287 V C 2.014 178.071 176.094 -0.062 0.000 1.044 287 V CA 1.833 64.040 62.300 -0.155 0.000 1.036 287 V CB -0.841 30.878 31.823 -0.173 0.000 0.664 287 V HN 0.462 nan 8.190 nan 0.000 0.453 288 Y N 0.587 120.799 120.300 -0.148 0.000 2.070 288 Y HA -0.245 4.306 4.550 0.001 0.000 0.280 288 Y C 2.332 178.194 175.900 -0.065 0.000 1.148 288 Y CA 1.854 59.905 58.100 -0.083 0.000 1.125 288 Y CB -0.205 38.210 38.460 -0.075 0.000 0.975 288 Y HN 0.104 nan 8.280 nan 0.000 0.492 289 I N 0.218 120.718 120.570 -0.117 0.000 2.163 289 I HA -0.267 3.904 4.170 0.001 0.000 0.240 289 I C 2.289 178.312 176.117 -0.157 0.000 1.081 289 I CA 1.881 63.078 61.300 -0.172 0.000 1.353 289 I CB -0.737 37.273 38.000 0.017 0.000 1.054 289 I HN 0.371 nan 8.210 nan 0.000 0.407 290 E N 0.102 120.229 120.200 -0.121 0.000 2.110 290 E HA -0.262 4.089 4.350 0.001 0.000 0.193 290 E C 1.810 178.354 176.600 -0.094 0.000 0.988 290 E CA 1.155 57.501 56.400 -0.090 0.000 0.804 290 E CB 0.018 29.663 29.700 -0.092 0.000 0.745 290 E HN 0.541 nan 8.360 nan 0.000 0.458 291 Q N -1.408 118.325 119.800 -0.112 0.000 2.157 291 Q HA 0.175 4.516 4.340 0.001 0.000 0.235 291 Q C 0.220 176.163 176.000 -0.095 0.000 0.803 291 Q CA 0.262 56.018 55.803 -0.079 0.000 0.967 291 Q CB 1.675 30.391 28.738 -0.037 0.000 1.150 291 Q HN 0.258 nan 8.270 nan 0.000 0.482 292 G N 1.076 109.761 108.800 -0.191 0.000 2.472 292 G HA2 -0.268 3.693 3.960 0.001 0.000 0.205 292 G HA3 -0.268 3.693 3.960 0.001 0.000 0.205 292 G C -0.081 174.746 174.900 -0.121 0.000 1.270 292 G CA 0.036 45.005 45.100 -0.219 0.000 0.974 292 G HN 0.191 nan 8.290 nan 0.000 0.542 293 E N -0.774 119.422 120.200 -0.006 0.000 2.166 293 E HA 0.006 4.356 4.350 0.001 0.000 0.192 293 E C 1.488 178.164 176.600 0.128 0.000 0.967 293 E CA 0.715 57.201 56.400 0.145 0.000 0.840 293 E CB 0.049 29.828 29.700 0.131 0.000 0.795 293 E HN 0.418 nan 8.360 nan 0.000 0.470 294 D N 0.143 120.589 120.400 0.078 0.000 2.234 294 D HA -0.017 4.624 4.640 0.001 0.000 0.205 294 D C 1.557 177.912 176.300 0.093 0.000 0.962 294 D CA 0.855 54.900 54.000 0.075 0.000 0.855 294 D CB 0.315 41.144 40.800 0.049 0.000 0.951 294 D HN 0.195 nan 8.370 nan 0.000 0.500 295 A N 0.622 123.498 122.820 0.093 0.000 2.021 295 A HA 0.205 4.526 4.320 0.001 0.000 0.216 295 A C 2.183 179.872 177.584 0.175 0.000 1.163 295 A CA 1.196 53.299 52.037 0.110 0.000 0.676 295 A CB -0.117 18.927 19.000 0.074 0.000 0.818 295 A HN 0.177 nan 8.150 nan 0.000 0.453 296 A N -0.389 122.540 122.820 0.183 0.000 2.014 296 A HA -0.030 4.291 4.320 0.001 0.000 0.218 296 A C 2.162 179.900 177.584 0.257 0.000 1.163 296 A CA 1.273 53.448 52.037 0.229 0.000 0.652 296 A CB -0.374 18.770 19.000 0.241 0.000 0.808 296 A HN 0.468 nan 8.150 nan 0.000 0.449 297 R N -0.490 120.125 120.500 0.192 0.000 2.153 297 R HA -0.111 4.230 4.340 0.001 0.000 0.218 297 R C 2.073 178.466 176.300 0.155 0.000 1.072 297 R CA 1.461 57.656 56.100 0.158 0.000 0.990 297 R CB -0.028 30.339 30.300 0.113 0.000 0.889 297 R HN 0.645 nan 8.270 nan 0.000 0.452 298 E N -0.369 119.926 120.200 0.158 0.000 2.033 298 E HA -0.204 4.147 4.350 0.001 0.000 0.189 298 E C 1.634 178.336 176.600 0.169 0.000 0.979 298 E CA 1.305 57.784 56.400 0.131 0.000 0.802 298 E CB -0.586 29.178 29.700 0.106 0.000 0.763 298 E HN 0.377 nan 8.360 nan 0.000 0.449 299 W N 1.035 122.369 121.300 0.057 0.000 2.318 299 W HA -0.224 4.437 4.660 0.000 0.000 0.313 299 W C 1.789 178.357 176.519 0.082 0.000 1.221 299 W CA 2.245 59.628 57.345 0.064 0.000 1.266 299 W CB -0.330 29.169 29.460 0.066 0.000 1.150 299 W HN 0.162 nan 8.180 nan 0.000 0.496 300 L N 0.299 121.832 121.223 0.518 0.000 2.042 300 L HA -0.217 4.123 4.340 0.001 0.000 0.210 300 L C 2.579 179.516 176.870 0.111 0.000 1.076 300 L CA 1.622 56.693 54.840 0.385 0.000 0.749 300 L CB -0.804 41.496 42.059 0.402 0.000 0.893 300 L HN -0.072 nan 8.230 nan 0.000 0.432 301 R N -0.919 119.632 120.500 0.085 0.000 2.316 301 R HA -0.073 4.268 4.340 0.001 0.000 0.202 301 R C 1.721 177.983 176.300 -0.064 0.000 1.029 301 R CA 1.358 57.470 56.100 0.020 0.000 1.018 301 R CB -0.103 30.202 30.300 0.008 0.000 0.888 301 R HN 0.603 nan 8.270 nan 0.000 0.471 302 T N -4.881 109.597 114.554 -0.128 0.000 3.447 302 T HA 0.044 4.394 4.350 0.001 0.000 0.218 302 T C 1.845 176.373 174.700 -0.286 0.000 0.972 302 T CA 0.336 62.339 62.100 -0.161 0.000 1.264 302 T CB -0.295 68.478 68.868 -0.157 0.000 1.284 302 T HN -0.127 nan 8.240 nan 0.000 0.361 303 T N 1.754 115.920 114.554 -0.647 0.000 2.746 303 T HA 0.091 4.441 4.350 0.001 0.000 0.267 303 T C 2.197 176.444 174.700 -0.756 0.000 1.039 303 T CA 1.510 63.134 62.100 -0.794 0.000 1.142 303 T CB -1.074 67.058 68.868 -1.225 0.000 0.866 303 T HN 0.605 nan 8.240 nan 0.000 0.444 304 G N 0.530 108.733 108.800 -0.995 0.000 2.394 304 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 304 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 304 G C 1.324 176.165 174.900 -0.097 0.000 1.165 304 G CA 0.269 45.133 45.100 -0.394 0.000 0.784 304 G HN 0.440 nan 8.290 nan 0.000 0.535 305 F N 1.832 121.637 119.950 -0.242 0.000 2.069 305 F HA -0.069 4.459 4.527 0.001 0.000 0.298 305 F C 2.614 178.256 175.800 -0.263 0.000 1.113 305 F CA 2.180 60.005 58.000 -0.291 0.000 1.214 305 F CB -0.294 38.510 39.000 -0.326 0.000 0.978 305 F HN 0.155 nan 8.300 nan 0.000 0.474 306 K N 0.362 120.607 120.400 -0.257 0.000 2.044 306 K HA -0.275 4.045 4.320 0.001 0.000 0.210 306 K C 1.810 178.238 176.600 -0.286 0.000 1.049 306 K CA 2.332 58.433 56.287 -0.310 0.000 0.927 306 K CB -0.467 31.940 32.500 -0.156 0.000 0.713 306 K HN 0.415 nan 8.250 nan 0.000 0.443 307 N N 0.379 118.958 118.700 -0.201 0.000 2.036 307 N HA -0.174 4.567 4.740 0.001 0.000 0.195 307 N C 1.827 177.265 175.510 -0.120 0.000 1.037 307 N CA 1.746 54.726 53.050 -0.116 0.000 0.855 307 N CB -0.156 38.307 38.487 -0.039 0.000 1.033 307 N HN 0.195 nan 8.380 nan 0.000 0.423 308 I N 0.110 120.593 120.570 -0.146 0.000 2.676 308 I HA -0.205 3.965 4.170 0.001 0.000 0.259 308 I C 1.496 177.477 176.117 -0.227 0.000 1.194 308 I CA 1.080 62.313 61.300 -0.111 0.000 1.473 308 I CB 0.016 38.007 38.000 -0.016 0.000 1.096 308 I HN 0.177 nan 8.210 nan 0.000 0.443 309 D N 0.684 120.807 120.400 -0.461 0.000 2.085 309 D HA -0.218 4.423 4.640 0.001 0.000 0.199 309 D C 1.767 177.910 176.300 -0.262 0.000 0.981 309 D CA 1.424 55.115 54.000 -0.516 0.000 0.834 309 D CB 0.082 40.343 40.800 -0.899 0.000 0.992 309 D HN 0.185 nan 8.370 nan 0.000 0.457 310 D N -0.020 120.250 120.400 -0.216 0.000 2.126 310 D HA -0.189 4.451 4.640 0.001 0.000 0.190 310 D C 2.127 178.387 176.300 -0.068 0.000 1.001 310 D CA 0.774 54.703 54.000 -0.119 0.000 0.841 310 D CB -0.557 40.190 40.800 -0.089 0.000 0.949 310 D HN 0.250 nan 8.370 nan 0.000 0.446 311 L N 0.941 122.139 121.223 -0.043 0.000 2.046 311 L HA -0.139 4.201 4.340 0.001 0.000 0.208 311 L C 1.578 178.457 176.870 0.015 0.000 1.077 311 L CA 1.732 56.581 54.840 0.015 0.000 0.747 311 L CB -0.501 41.600 42.059 0.069 0.000 0.896 311 L HN 0.002 nan 8.230 nan 0.000 0.432 312 N N -0.794 117.898 118.700 -0.013 0.000 2.223 312 N HA -0.193 4.548 4.740 0.001 0.000 0.185 312 N C 1.578 177.081 175.510 -0.013 0.000 1.016 312 N CA 1.206 54.255 53.050 -0.001 0.000 0.863 312 N CB -0.042 38.436 38.487 -0.016 0.000 0.983 312 N HN 0.429 nan 8.380 nan 0.000 0.429 313 K N 0.353 120.730 120.400 -0.039 0.000 2.155 313 K HA -0.002 4.319 4.320 0.001 0.000 0.203 313 K C 1.892 178.472 176.600 -0.032 0.000 1.052 313 K CA 0.523 56.788 56.287 -0.038 0.000 0.948 313 K CB 0.168 32.637 32.500 -0.051 0.000 0.728 313 K HN 0.004 nan 8.250 nan 0.000 0.448 314 V N 1.366 121.267 119.914 -0.023 0.000 2.283 314 V HA -0.206 3.915 4.120 0.001 0.000 0.243 314 V C 2.083 178.174 176.094 -0.005 0.000 1.039 314 V CA 1.192 63.480 62.300 -0.020 0.000 1.016 314 V CB -0.301 31.515 31.823 -0.012 0.000 0.650 314 V HN 0.196 nan 8.190 nan 0.000 0.449 315 L N 0.145 121.387 121.223 0.032 0.000 2.089 315 L HA -0.261 4.080 4.340 0.001 0.000 0.213 315 L C 2.357 179.227 176.870 -0.001 0.000 1.079 315 L CA 2.010 56.891 54.840 0.067 0.000 0.758 315 L CB -0.836 41.275 42.059 0.087 0.000 0.891 315 L HN 0.271 nan 8.230 nan 0.000 0.433 316 K N -0.775 119.614 120.400 -0.020 0.000 2.032 316 K HA -0.162 4.158 4.320 0.001 0.000 0.209 316 K C 1.594 178.144 176.600 -0.084 0.000 1.048 316 K CA 1.772 58.034 56.287 -0.041 0.000 0.927 316 K CB -0.053 32.429 32.500 -0.031 0.000 0.712 316 K HN 0.358 nan 8.250 nan 0.000 0.441 317 D N -1.433 118.900 120.400 -0.112 0.000 2.333 317 D HA -0.043 4.598 4.640 0.001 0.000 0.208 317 D C 1.553 177.609 176.300 -0.407 0.000 0.984 317 D CA 1.306 55.188 54.000 -0.197 0.000 0.873 317 D CB 0.440 41.139 40.800 -0.169 0.000 0.935 317 D HN 0.414 nan 8.370 nan 0.000 0.521 318 T N -2.300 112.080 114.554 -0.290 0.000 3.038 318 T HA 0.398 4.749 4.350 0.001 0.000 0.244 318 T C 1.039 175.593 174.700 -0.244 0.000 1.016 318 T CA -0.083 61.855 62.100 -0.271 0.000 1.098 318 T CB 0.282 69.241 68.868 0.152 0.000 0.954 318 T HN 0.030 nan 8.240 nan 0.000 0.469 319 A N 1.778 124.350 122.820 -0.413 0.000 2.340 319 A HA 0.624 4.944 4.320 0.001 0.000 0.268 319 A C 0.171 177.469 177.584 -0.476 0.000 1.100 319 A CA -0.412 51.097 52.037 -0.880 0.000 0.803 319 A CB 0.283 18.968 19.000 -0.524 0.000 1.043 319 A HN 0.352 nan 8.150 nan 0.000 0.488 320 T N 1.338 115.592 114.554 -0.501 0.000 2.867 320 T HA 0.419 4.770 4.350 0.001 0.000 0.282 320 T C 0.642 175.231 174.700 -0.185 0.000 1.000 320 T CA -0.092 61.854 62.100 -0.257 0.000 1.042 320 T CB 1.225 69.966 68.868 -0.212 0.000 0.973 320 T HN 0.897 nan 8.240 nan 0.000 0.465 321 S N 2.578 118.203 115.700 -0.124 0.000 2.558 321 S HA -0.018 4.452 4.470 0.001 0.000 0.291 321 S C 1.359 175.917 174.600 -0.070 0.000 1.306 321 S CA -0.588 57.553 58.200 -0.098 0.000 1.056 321 S CB 0.120 63.226 63.200 -0.157 0.000 0.836 321 S HN 0.858 nan 8.310 nan 0.000 0.504 322 W N 4.421 125.669 121.300 -0.088 0.000 2.961 322 W HA 0.168 4.828 4.660 0.001 0.000 0.240 322 W C 0.422 176.912 176.519 -0.047 0.000 1.305 322 W CA -0.142 57.155 57.345 -0.080 0.000 1.465 322 W CB -0.502 28.919 29.460 -0.065 0.000 1.135 322 W HN 0.663 nan 8.180 nan 0.000 0.688 323 K N 1.146 121.231 120.400 -0.525 0.000 2.410 323 K HA -0.015 4.306 4.320 0.001 0.000 0.200 323 K C 0.911 177.378 176.600 -0.222 0.000 1.023 323 K CA -0.135 55.837 56.287 -0.525 0.000 1.149 323 K CB 0.261 32.355 32.500 -0.676 0.000 0.859 323 K HN 0.091 nan 8.250 nan 0.000 0.514 324 Q N 0.000 119.723 119.800 -0.128 0.000 2.315 324 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 324 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 324 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 324 Q HN 0.000 nan 8.270 nan 0.000 0.481