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 1bg0_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGEHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.028 0.000 1.182 2 V CA 0.000 62.322 62.300 0.037 0.000 1.235 2 V CB 0.000 31.849 31.823 0.044 0.000 1.184 3 D N 1.767 122.187 120.400 0.032 0.000 2.363 3 D HA 0.151 4.789 4.640 -0.003 0.000 0.240 3 D C 0.736 177.051 176.300 0.025 0.000 1.236 3 D CA 0.002 54.018 54.000 0.027 0.000 0.927 3 D CB 0.914 41.732 40.800 0.029 0.000 1.150 3 D HN 0.651 nan 8.370 nan 0.000 0.458 4 Q N 0.144 119.958 119.800 0.022 0.000 2.331 4 Q HA 0.143 4.481 4.340 -0.003 0.000 0.203 4 Q C 1.780 177.796 176.000 0.027 0.000 0.944 4 Q CA 1.204 57.020 55.803 0.022 0.000 0.892 4 Q CB -0.235 28.514 28.738 0.019 0.000 0.983 4 Q HN 0.581 nan 8.270 nan 0.000 0.482 5 A N -0.622 122.215 122.820 0.028 0.000 1.898 5 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 5 A C 2.194 179.801 177.584 0.037 0.000 1.181 5 A CA 1.835 53.890 52.037 0.031 0.000 0.620 5 A CB -0.888 18.128 19.000 0.028 0.000 0.819 5 A HN 0.436 nan 8.150 nan 0.000 0.442 6 T N 0.649 115.226 114.554 0.039 0.000 2.777 6 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 6 T C 1.804 176.536 174.700 0.054 0.000 1.040 6 T CA 1.371 63.498 62.100 0.045 0.000 1.141 6 T CB -0.393 68.502 68.868 0.044 0.000 0.868 6 T HN 0.360 nan 8.240 nan 0.000 0.444 7 L N 0.930 122.179 121.223 0.043 0.000 2.079 7 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 7 L C 2.373 179.287 176.870 0.074 0.000 1.081 7 L CA 1.200 56.066 54.840 0.043 0.000 0.752 7 L CB -0.626 41.444 42.059 0.019 0.000 0.896 7 L HN 0.172 nan 8.230 nan 0.000 0.433 8 D N 0.071 120.508 120.400 0.061 0.000 2.149 8 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 8 D C 2.212 178.559 176.300 0.077 0.000 0.972 8 D CA 1.046 55.085 54.000 0.065 0.000 0.835 8 D CB 0.001 40.828 40.800 0.046 0.000 0.966 8 D HN 0.228 nan 8.370 nan 0.000 0.476 9 K N 0.083 120.525 120.400 0.071 0.000 2.097 9 K HA 0.012 4.331 4.320 -0.003 0.000 0.205 9 K C 2.206 178.870 176.600 0.106 0.000 1.050 9 K CA 0.411 56.740 56.287 0.070 0.000 0.938 9 K CB 0.004 32.537 32.500 0.054 0.000 0.718 9 K HN 0.124 nan 8.250 nan 0.000 0.442 10 L N 1.033 122.347 121.223 0.152 0.000 2.027 10 L HA -0.179 4.159 4.340 -0.003 0.000 0.206 10 L C 2.354 179.446 176.870 0.369 0.000 1.074 10 L CA 1.079 56.085 54.840 0.277 0.000 0.745 10 L CB -0.300 41.934 42.059 0.291 0.000 0.898 10 L HN 0.175 nan 8.230 nan 0.000 0.433 11 E N 0.229 120.619 120.200 0.318 0.000 2.077 11 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 11 E C 2.252 178.940 176.600 0.146 0.000 0.989 11 E CA 1.401 57.956 56.400 0.257 0.000 0.800 11 E CB -0.220 29.591 29.700 0.184 0.000 0.746 11 E HN 0.479 nan 8.360 nan 0.000 0.452 12 A N 1.178 124.063 122.820 0.108 0.000 1.902 12 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 12 A C 2.512 180.117 177.584 0.035 0.000 1.181 12 A CA 1.889 53.962 52.037 0.060 0.000 0.623 12 A CB -1.054 17.974 19.000 0.045 0.000 0.818 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 G N -1.352 107.477 108.800 0.047 0.000 2.418 13 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.217 13 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.217 13 G C 1.465 176.335 174.900 -0.050 0.000 1.158 13 G CA 1.105 46.210 45.100 0.007 0.000 0.771 13 G HN 0.486 nan 8.290 nan 0.000 0.545 14 F N 1.344 121.135 119.950 -0.265 0.000 2.134 14 F HA 0.008 4.533 4.527 -0.003 0.000 0.299 14 F C 2.557 178.196 175.800 -0.268 0.000 1.097 14 F CA 2.020 59.747 58.000 -0.454 0.000 1.264 14 F CB -0.034 38.367 39.000 -0.998 0.000 1.001 14 F HN 0.112 nan 8.300 nan 0.000 0.479 15 K N 0.507 120.866 120.400 -0.068 0.000 2.057 15 K HA -0.232 4.086 4.320 -0.003 0.000 0.206 15 K C 2.341 178.847 176.600 -0.156 0.000 1.050 15 K CA 1.505 57.734 56.287 -0.096 0.000 0.935 15 K CB -0.236 32.269 32.500 0.008 0.000 0.715 15 K HN 0.230 nan 8.250 nan 0.000 0.439 16 K N 0.710 121.038 120.400 -0.121 0.000 2.063 16 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 16 K C 2.045 178.551 176.600 -0.157 0.000 1.048 16 K CA 1.270 57.491 56.287 -0.110 0.000 0.928 16 K CB -0.055 32.399 32.500 -0.076 0.000 0.713 16 K HN 0.132 nan 8.250 nan 0.000 0.442 17 L N 0.773 121.860 121.223 -0.227 0.000 2.056 17 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 17 L C 2.694 179.387 176.870 -0.295 0.000 1.078 17 L CA 0.956 55.641 54.840 -0.259 0.000 0.749 17 L CB -0.401 41.463 42.059 -0.325 0.000 0.901 17 L HN 0.240 nan 8.230 nan 0.000 0.433 18 Q N 0.170 119.729 119.800 -0.402 0.000 2.079 18 Q HA -0.198 4.140 4.340 -0.003 0.000 0.200 18 Q C 2.009 177.893 176.000 -0.192 0.000 0.974 18 Q CA 1.441 57.042 55.803 -0.337 0.000 0.840 18 Q CB -0.296 28.209 28.738 -0.388 0.000 0.898 18 Q HN 0.586 nan 8.270 nan 0.000 0.430 19 E N 0.691 120.796 120.200 -0.158 0.000 2.274 19 E HA 0.027 4.375 4.350 -0.003 0.000 0.194 19 E C 0.236 176.782 176.600 -0.089 0.000 0.996 19 E CA 0.415 56.753 56.400 -0.102 0.000 0.840 19 E CB 0.070 29.722 29.700 -0.080 0.000 0.772 19 E HN 0.167 nan 8.360 nan 0.000 0.491 20 A N 1.321 124.079 122.820 -0.103 0.000 2.805 20 A HA 0.145 4.463 4.320 -0.003 0.000 0.301 20 A C 1.144 178.680 177.584 -0.079 0.000 1.557 20 A CA -0.136 51.852 52.037 -0.082 0.000 1.254 20 A CB -0.019 18.931 19.000 -0.083 0.000 1.114 20 A HN 0.010 nan 8.150 nan 0.000 0.553 21 S N 1.201 116.862 115.700 -0.065 0.000 2.383 21 S HA -0.116 4.352 4.470 -0.003 0.000 0.229 21 S C 0.937 175.507 174.600 -0.051 0.000 1.030 21 S CA 1.563 59.728 58.200 -0.059 0.000 1.002 21 S CB -0.098 63.074 63.200 -0.047 0.000 0.829 21 S HN 0.775 nan 8.310 nan 0.000 0.467 22 D N 0.330 120.705 120.400 -0.043 0.000 2.342 22 D HA 0.139 4.777 4.640 -0.003 0.000 0.221 22 D C 0.047 176.327 176.300 -0.032 0.000 1.101 22 D CA 0.004 53.984 54.000 -0.034 0.000 0.837 22 D CB -0.187 40.598 40.800 -0.025 0.000 0.938 22 D HN 0.268 nan 8.370 nan 0.000 0.508 23 C N 1.603 120.878 119.300 -0.043 0.000 2.566 23 C HA 0.174 4.632 4.460 -0.003 0.000 0.393 23 C C 1.272 176.238 174.990 -0.040 0.000 1.309 23 C CA -0.333 58.661 59.018 -0.039 0.000 1.801 23 C CB -0.522 27.185 27.740 -0.056 0.000 2.493 23 C HN 0.159 nan 8.230 nan 0.000 0.575 24 K N 3.970 124.355 120.400 -0.024 0.000 2.440 24 K HA 0.111 4.430 4.320 -0.003 0.000 0.206 24 K C 0.808 177.397 176.600 -0.019 0.000 1.025 24 K CA -0.041 56.231 56.287 -0.024 0.000 1.135 24 K CB 0.266 32.758 32.500 -0.012 0.000 0.856 24 K HN 0.806 nan 8.250 nan 0.000 0.502 25 S N -0.122 115.566 115.700 -0.021 0.000 2.585 25 S HA 0.150 4.618 4.470 -0.003 0.000 0.273 25 S C 1.249 175.839 174.600 -0.017 0.000 1.339 25 S CA -0.598 57.593 58.200 -0.015 0.000 1.028 25 S CB 0.784 63.974 63.200 -0.018 0.000 0.906 25 S HN 0.188 nan 8.310 nan 0.000 0.528 26 L N 1.171 122.401 121.223 0.012 0.000 2.201 26 L HA -0.052 4.286 4.340 -0.003 0.000 0.212 26 L C 2.390 179.310 176.870 0.082 0.000 1.105 26 L CA 0.655 55.547 54.840 0.087 0.000 0.775 26 L CB -0.697 41.442 42.059 0.133 0.000 0.913 26 L HN 0.722 nan 8.230 nan 0.000 0.440 27 L N 0.706 121.929 121.223 -0.000 0.000 1.970 27 L HA -0.252 4.086 4.340 -0.003 0.000 0.212 27 L C 2.592 179.446 176.870 -0.027 0.000 1.071 27 L CA 2.040 56.866 54.840 -0.023 0.000 0.751 27 L CB -0.678 41.343 42.059 -0.063 0.000 0.889 27 L HN 0.148 nan 8.230 nan 0.000 0.432 28 K N -0.287 120.073 120.400 -0.066 0.000 2.032 28 K HA -0.287 4.032 4.320 -0.003 0.000 0.209 28 K C 2.368 178.898 176.600 -0.116 0.000 1.048 28 K CA 2.095 58.315 56.287 -0.111 0.000 0.927 28 K CB -0.313 32.116 32.500 -0.118 0.000 0.712 28 K HN 0.406 nan 8.250 nan 0.000 0.441 29 K N -0.563 119.757 120.400 -0.134 0.000 2.057 29 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 29 K C 1.589 177.987 176.600 -0.336 0.000 1.049 29 K CA 1.603 57.737 56.287 -0.255 0.000 0.931 29 K CB -0.023 32.268 32.500 -0.348 0.000 0.714 29 K HN 0.410 nan 8.250 nan 0.000 0.440 30 H N -0.817 118.256 119.070 0.004 0.000 2.648 30 H HA 0.048 4.602 4.556 -0.003 0.000 0.265 30 H C 0.014 175.376 175.328 0.057 0.000 0.961 30 H CA -0.028 56.039 56.048 0.032 0.000 1.185 30 H CB 0.478 30.260 29.762 0.033 0.000 1.449 30 H HN 0.078 nan 8.280 nan 0.000 0.523 31 L N 4.051 125.354 121.223 0.134 0.000 2.391 31 L HA 0.091 4.429 4.340 -0.003 0.000 0.249 31 L C 0.777 177.794 176.870 0.245 0.000 1.308 31 L CA -0.218 54.731 54.840 0.181 0.000 1.209 31 L CB -0.705 41.442 42.059 0.145 0.000 1.401 31 L HN 0.072 nan 8.230 nan 0.000 0.416 32 T N -1.522 113.172 114.554 0.233 0.000 2.828 32 T HA 0.113 4.461 4.350 -0.003 0.000 0.290 32 T C 1.214 176.121 174.700 0.345 0.000 1.019 32 T CA -0.256 61.992 62.100 0.248 0.000 1.031 32 T CB 0.865 69.831 68.868 0.164 0.000 1.001 32 T HN 0.547 nan 8.240 nan 0.000 0.531 33 K N 0.189 120.791 120.400 0.336 0.000 2.103 33 K HA -0.217 4.101 4.320 -0.003 0.000 0.207 33 K C 1.769 178.436 176.600 0.111 0.000 1.048 33 K CA 1.847 58.217 56.287 0.138 0.000 0.930 33 K CB -0.344 32.228 32.500 0.121 0.000 0.716 33 K HN 0.760 nan 8.250 nan 0.000 0.444 34 D N 0.162 120.635 120.400 0.122 0.000 2.084 34 D HA -0.140 4.498 4.640 -0.003 0.000 0.194 34 D C 1.848 178.209 176.300 0.102 0.000 0.990 34 D CA 1.273 55.327 54.000 0.091 0.000 0.826 34 D CB -0.072 40.779 40.800 0.086 0.000 0.971 34 D HN 0.061 nan 8.370 nan 0.000 0.453 35 V N 0.520 120.522 119.914 0.146 0.000 2.295 35 V HA -0.192 3.927 4.120 -0.003 0.000 0.246 35 V C 2.345 178.542 176.094 0.172 0.000 1.049 35 V CA 1.584 63.978 62.300 0.157 0.000 1.024 35 V CB -0.763 31.171 31.823 0.185 0.000 0.648 35 V HN 0.169 nan 8.190 nan 0.000 0.447 36 F N 1.858 121.823 119.950 0.025 0.000 2.065 36 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 36 F C 2.229 177.989 175.800 -0.066 0.000 1.112 36 F CA 2.216 60.190 58.000 -0.044 0.000 1.212 36 F CB -0.573 38.275 39.000 -0.254 0.000 0.975 36 F HN 0.233 nan 8.300 nan 0.000 0.476 37 D N -0.332 119.991 120.400 -0.129 0.000 2.178 37 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 37 D C 2.507 178.723 176.300 -0.140 0.000 0.980 37 D CA 1.627 55.505 54.000 -0.204 0.000 0.842 37 D CB -0.616 40.135 40.800 -0.081 0.000 0.948 37 D HN 0.444 nan 8.370 nan 0.000 0.472 38 S N 0.246 115.914 115.700 -0.053 0.000 2.481 38 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 38 S C 1.871 176.465 174.600 -0.010 0.000 0.996 38 S CA 0.542 58.732 58.200 -0.017 0.000 0.942 38 S CB -0.396 62.820 63.200 0.027 0.000 0.768 38 S HN 0.551 nan 8.310 nan 0.000 0.520 39 I N -1.991 118.573 120.570 -0.010 0.000 4.338 39 I HA 0.354 4.522 4.170 -0.003 0.000 0.329 39 I C 1.540 177.702 176.117 0.075 0.000 1.378 39 I CA -0.404 60.945 61.300 0.082 0.000 1.170 39 I CB 0.109 38.265 38.000 0.259 0.000 1.206 39 I HN 0.127 nan 8.210 nan 0.000 0.432 40 K N 1.352 121.644 120.400 -0.179 0.000 2.283 40 K HA 0.006 4.324 4.320 -0.003 0.000 0.202 40 K C 0.620 177.158 176.600 -0.104 0.000 1.048 40 K CA 1.736 57.855 56.287 -0.279 0.000 0.948 40 K CB -0.562 31.446 32.500 -0.820 0.000 0.742 40 K HN 0.399 nan 8.250 nan 0.000 0.458 41 N N 0.421 119.080 118.700 -0.069 0.000 2.280 41 N HA 0.054 4.792 4.740 -0.003 0.000 0.192 41 N C -0.693 174.831 175.510 0.023 0.000 1.109 41 N CA -0.106 52.929 53.050 -0.025 0.000 0.855 41 N CB 0.481 38.941 38.487 -0.046 0.000 0.974 41 N HN 0.131 nan 8.380 nan 0.000 0.482 42 K N 0.997 121.439 120.400 0.070 0.000 2.118 42 K HA 0.341 4.659 4.320 -0.003 0.000 0.264 42 K C -0.334 176.345 176.600 0.132 0.000 1.000 42 K CA -0.307 55.999 56.287 0.033 0.000 0.929 42 K CB 1.377 33.805 32.500 -0.120 0.000 1.021 42 K HN -0.114 nan 8.250 nan 0.000 0.463 43 K N 1.232 121.658 120.400 0.043 0.000 2.525 43 K HA 0.160 4.478 4.320 -0.003 0.000 0.254 43 K C -0.720 175.903 176.600 0.039 0.000 0.934 43 K CA -0.503 55.858 56.287 0.124 0.000 0.802 43 K CB 1.741 34.303 32.500 0.103 0.000 1.295 43 K HN 0.788 nan 8.250 nan 0.000 0.433 44 T N -0.165 114.446 114.554 0.095 0.000 2.788 44 T HA 0.230 4.578 4.350 -0.003 0.000 0.280 44 T C 1.393 176.123 174.700 0.050 0.000 0.984 44 T CA 0.006 62.137 62.100 0.051 0.000 0.972 44 T CB 1.159 70.094 68.868 0.112 0.000 1.039 44 T HN 0.673 nan 8.240 nan 0.000 0.530 45 G N -0.148 108.672 108.800 0.033 0.000 2.462 45 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.220 45 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.220 45 G C 1.262 176.183 174.900 0.034 0.000 1.121 45 G CA 0.392 45.507 45.100 0.026 0.000 0.758 45 G HN 0.724 nan 8.290 nan 0.000 0.559 46 M N 0.338 119.969 119.600 0.051 0.000 2.494 46 M HA 0.234 4.712 4.480 -0.003 0.000 0.232 46 M C 1.671 178.015 176.300 0.072 0.000 1.137 46 M CA 0.572 55.904 55.300 0.054 0.000 1.012 46 M CB 0.526 33.159 32.600 0.055 0.000 1.567 46 M HN 0.339 nan 8.290 nan 0.000 0.486 47 G N 1.208 110.057 108.800 0.081 0.000 2.136 47 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.242 47 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.242 47 G C 0.125 175.101 174.900 0.126 0.000 0.989 47 G CA 0.141 45.296 45.100 0.091 0.000 0.682 47 G HN 0.672 nan 8.290 nan 0.000 0.522 48 A N 0.267 123.188 122.820 0.168 0.000 2.401 48 A HA 0.813 5.131 4.320 -0.003 0.000 0.259 48 A C 0.821 178.590 177.584 0.309 0.000 1.103 48 A CA 1.109 53.276 52.037 0.216 0.000 0.789 48 A CB 0.523 19.678 19.000 0.259 0.000 1.035 48 A HN 1.787 nan 8.150 nan 0.000 0.491 49 T N -0.241 114.429 114.554 0.194 0.000 2.927 49 T HA 0.436 4.784 4.350 -0.003 0.000 0.286 49 T C 0.837 175.376 174.700 -0.268 0.000 1.040 49 T CA -0.408 61.799 62.100 0.179 0.000 1.010 49 T CB 0.638 69.571 68.868 0.109 0.000 1.177 49 T HN 0.649 nan 8.240 nan 0.000 0.546 50 L N 0.406 121.387 121.223 -0.404 0.000 2.187 50 L HA 0.093 4.431 4.340 -0.003 0.000 0.213 50 L C 2.035 178.742 176.870 -0.272 0.000 1.100 50 L CA 1.482 55.945 54.840 -0.627 0.000 0.765 50 L CB -1.235 40.684 42.059 -0.234 0.000 0.904 50 L HN 0.752 nan 8.230 nan 0.000 0.437 51 L N -0.608 120.550 121.223 -0.109 0.000 2.056 51 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 51 L C 2.072 178.922 176.870 -0.034 0.000 1.078 51 L CA 1.803 56.627 54.840 -0.028 0.000 0.749 51 L CB -0.914 41.155 42.059 0.018 0.000 0.901 51 L HN 0.319 nan 8.230 nan 0.000 0.433 52 D N -0.986 119.392 120.400 -0.035 0.000 2.218 52 D HA -0.146 4.492 4.640 -0.003 0.000 0.204 52 D C 2.243 178.550 176.300 0.011 0.000 0.976 52 D CA 1.437 55.448 54.000 0.019 0.000 0.853 52 D CB 0.053 40.890 40.800 0.062 0.000 0.939 52 D HN 0.302 nan 8.370 nan 0.000 0.481 53 V N 1.765 121.611 119.914 -0.113 0.000 2.302 53 V HA -0.145 3.973 4.120 -0.003 0.000 0.243 53 V C 2.418 178.449 176.094 -0.105 0.000 1.036 53 V CA 1.286 63.506 62.300 -0.133 0.000 1.020 53 V CB -0.355 31.243 31.823 -0.376 0.000 0.657 53 V HN 0.250 nan 8.190 nan 0.000 0.453 54 I N -2.102 118.400 120.570 -0.113 0.000 3.728 54 I HA 0.051 4.219 4.170 -0.003 0.000 0.307 54 I C 2.183 178.296 176.117 -0.007 0.000 1.276 54 I CA 0.755 62.015 61.300 -0.067 0.000 1.285 54 I CB -0.361 37.606 38.000 -0.055 0.000 1.038 54 I HN 0.273 nan 8.210 nan 0.000 0.445 55 Q N 1.575 121.382 119.800 0.013 0.000 2.118 55 Q HA -0.290 4.048 4.340 -0.003 0.000 0.211 55 Q C 2.361 178.383 176.000 0.037 0.000 0.998 55 Q CA 2.814 58.632 55.803 0.025 0.000 0.872 55 Q CB -0.107 28.649 28.738 0.030 0.000 0.925 55 Q HN 0.647 nan 8.270 nan 0.000 0.414 56 S N -1.044 114.709 115.700 0.087 0.000 2.368 56 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 56 S C 1.776 176.436 174.600 0.100 0.000 1.030 56 S CA 1.414 59.691 58.200 0.128 0.000 0.999 56 S CB -0.548 62.843 63.200 0.319 0.000 0.844 56 S HN 0.634 nan 8.310 nan 0.000 0.459 57 G N 0.395 109.235 108.800 0.066 0.000 2.421 57 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.217 57 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.217 57 G C 1.447 176.347 174.900 0.001 0.000 1.143 57 G CA 0.941 46.059 45.100 0.031 0.000 0.784 57 G HN 0.469 nan 8.290 nan 0.000 0.541 58 V N 0.748 120.656 119.914 -0.009 0.000 2.307 58 V HA -0.094 4.024 4.120 -0.003 0.000 0.245 58 V C 2.770 178.844 176.094 -0.032 0.000 1.045 58 V CA 1.839 64.123 62.300 -0.027 0.000 1.024 58 V CB -0.221 31.591 31.823 -0.018 0.000 0.651 58 V HN 0.270 nan 8.190 nan 0.000 0.449 59 E N 0.323 120.505 120.200 -0.030 0.000 2.107 59 E HA -0.032 4.316 4.350 -0.003 0.000 0.191 59 E C 0.686 177.236 176.600 -0.083 0.000 0.982 59 E CA 0.531 56.898 56.400 -0.055 0.000 0.809 59 E CB -0.245 29.418 29.700 -0.061 0.000 0.756 59 E HN 0.576 nan 8.360 nan 0.000 0.459 60 N N 1.475 120.130 118.700 -0.076 0.000 2.817 60 N HA 0.156 4.894 4.740 -0.003 0.000 0.234 60 N C 0.859 176.372 175.510 0.004 0.000 1.066 60 N CA -0.028 52.958 53.050 -0.107 0.000 0.926 60 N CB 1.287 39.619 38.487 -0.258 0.000 1.176 60 N HN 0.045 nan 8.380 nan 0.000 0.506 61 L N 0.515 121.728 121.223 -0.017 0.000 2.275 61 L HA -0.150 4.188 4.340 -0.003 0.000 0.215 61 L C 1.505 178.395 176.870 0.034 0.000 1.119 61 L CA 0.977 55.815 54.840 -0.003 0.000 0.790 61 L CB -0.175 41.867 42.059 -0.028 0.000 0.919 61 L HN 0.367 nan 8.230 nan 0.000 0.443 62 D N -1.459 118.983 120.400 0.069 0.000 2.336 62 D HA -0.039 4.599 4.640 -0.003 0.000 0.229 62 D C 0.671 177.089 176.300 0.197 0.000 1.061 62 D CA 0.016 54.085 54.000 0.115 0.000 0.875 62 D CB -0.176 40.695 40.800 0.119 0.000 0.904 62 D HN 0.020 nan 8.370 nan 0.000 0.525 63 S N -0.190 115.646 115.700 0.227 0.000 2.568 63 S HA 0.385 4.853 4.470 -0.003 0.000 0.282 63 S C 1.537 176.163 174.600 0.043 0.000 1.338 63 S CA -0.086 58.224 58.200 0.184 0.000 1.045 63 S CB 1.536 64.843 63.200 0.178 0.000 0.873 63 S HN 0.449 nan 8.310 nan 0.000 0.516 64 G N 1.102 109.888 108.800 -0.023 0.000 2.459 64 G HA2 0.045 4.003 3.960 -0.003 0.000 0.213 64 G HA3 0.045 4.003 3.960 -0.003 0.000 0.213 64 G C 0.889 175.765 174.900 -0.039 0.000 1.155 64 G CA 0.343 45.432 45.100 -0.018 0.000 0.811 64 G HN 0.527 nan 8.290 nan 0.000 0.534 65 V N -0.465 119.385 119.914 -0.107 0.000 2.870 65 V HA 0.482 4.600 4.120 -0.003 0.000 0.232 65 V C 2.239 178.243 176.094 -0.151 0.000 1.161 65 V CA 1.179 63.388 62.300 -0.151 0.000 1.204 65 V CB -0.320 31.328 31.823 -0.292 0.000 1.003 65 V HN 0.723 nan 8.190 nan 0.000 0.499 66 G N 1.357 110.047 108.800 -0.183 0.000 2.175 66 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 66 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 66 G C 0.140 174.929 174.900 -0.185 0.000 0.982 66 G CA 0.393 45.421 45.100 -0.119 0.000 0.641 66 G HN 0.855 nan 8.290 nan 0.000 0.527 67 I N -3.528 116.822 120.570 -0.367 0.000 2.934 67 I HA 0.928 5.096 4.170 -0.003 0.000 0.306 67 I C -0.683 175.092 176.117 -0.571 0.000 1.110 67 I CA -1.914 59.170 61.300 -0.360 0.000 1.019 67 I CB 1.919 39.668 38.000 -0.418 0.000 1.227 67 I HN -0.071 nan 8.210 nan 0.000 0.434 68 Y N 1.859 122.009 120.300 -0.250 0.000 2.615 68 Y HA 0.732 5.280 4.550 -0.003 0.000 0.341 68 Y C -0.260 175.544 175.900 -0.160 0.000 1.089 68 Y CA -1.033 56.798 58.100 -0.447 0.000 1.049 68 Y CB 2.279 40.144 38.460 -0.993 0.000 1.296 68 Y HN 0.787 nan 8.280 nan 0.000 0.470 69 A N 2.516 125.254 122.820 -0.137 0.000 2.280 69 A HA 0.512 4.830 4.320 -0.003 0.000 0.320 69 A C -2.368 175.441 177.584 0.374 0.000 1.366 69 A CA -1.641 50.332 52.037 -0.107 0.000 0.938 69 A CB 0.447 18.833 19.000 -1.024 0.000 1.157 69 A HN 0.560 nan 8.150 nan 0.000 0.536 70 P HA -0.090 nan 4.420 nan 0.000 0.216 70 P C -0.107 177.490 177.300 0.494 0.000 1.150 70 P CA 1.848 65.229 63.100 0.468 0.000 0.837 70 P CB 0.135 32.012 31.700 0.296 0.000 0.786 71 D N -4.311 116.346 120.400 0.429 0.000 2.626 71 D HA 0.402 5.040 4.640 -0.003 0.000 0.278 71 D C 0.631 177.077 176.300 0.242 0.000 1.211 71 D CA -0.856 53.276 54.000 0.219 0.000 0.903 71 D CB 0.087 40.939 40.800 0.087 0.000 1.408 71 D HN -0.142 nan 8.370 nan 0.000 0.454 72 A N -0.050 122.798 122.820 0.048 0.000 1.908 72 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 72 A C 1.831 179.537 177.584 0.203 0.000 1.181 72 A CA 2.059 54.230 52.037 0.224 0.000 0.627 72 A CB -0.993 18.067 19.000 0.099 0.000 0.818 72 A HN 0.746 nan 8.150 nan 0.000 0.445 73 E N -0.048 120.224 120.200 0.120 0.000 2.160 73 E HA -0.159 4.189 4.350 -0.003 0.000 0.195 73 E C 2.057 178.718 176.600 0.101 0.000 0.991 73 E CA 1.159 57.619 56.400 0.100 0.000 0.810 73 E CB -0.102 29.634 29.700 0.061 0.000 0.742 73 E HN 0.573 nan 8.360 nan 0.000 0.466 74 S N -0.100 115.679 115.700 0.132 0.000 2.387 74 S HA -0.193 4.275 4.470 -0.003 0.000 0.230 74 S C 1.479 176.137 174.600 0.097 0.000 1.035 74 S CA 1.168 59.517 58.200 0.249 0.000 1.014 74 S CB -0.426 62.955 63.200 0.302 0.000 0.836 74 S HN 0.407 nan 8.310 nan 0.000 0.466 75 Y N 1.490 121.673 120.300 -0.194 0.000 2.298 75 Y HA -0.103 4.445 4.550 -0.004 0.000 0.287 75 Y C 2.463 178.343 175.900 -0.033 0.000 1.164 75 Y CA 0.983 58.767 58.100 -0.526 0.000 1.229 75 Y CB -0.158 37.975 38.460 -0.545 0.000 0.977 75 Y HN 0.184 nan 8.280 nan 0.000 0.538 76 R N -2.123 118.509 120.500 0.219 0.000 2.164 76 R HA 0.035 4.373 4.340 -0.003 0.000 0.198 76 R C 2.127 178.480 176.300 0.087 0.000 1.028 76 R CA 1.038 57.256 56.100 0.197 0.000 1.083 76 R CB -0.397 30.001 30.300 0.165 0.000 1.026 76 R HN 0.084 nan 8.270 nan 0.000 0.514 77 T N 0.963 115.491 114.554 -0.044 0.000 2.720 77 T HA -0.117 4.231 4.350 -0.003 0.000 0.268 77 T C 0.623 175.062 174.700 -0.434 0.000 1.037 77 T CA 1.414 63.311 62.100 -0.339 0.000 1.144 77 T CB -0.123 68.359 68.868 -0.643 0.000 0.864 77 T HN 0.072 nan 8.240 nan 0.000 0.444 78 F N 0.713 120.808 119.950 0.241 0.000 2.837 78 F HA 0.467 4.991 4.527 -0.003 0.000 0.298 78 F C 1.799 177.823 175.800 0.373 0.000 1.161 78 F CA -1.193 56.970 58.000 0.271 0.000 1.353 78 F CB -0.509 38.665 39.000 0.289 0.000 0.951 78 F HN 0.081 nan 8.300 nan 0.000 0.508 79 G N 1.518 110.548 108.800 0.384 0.000 2.440 79 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.218 79 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.218 79 G C -0.578 174.510 174.900 0.313 0.000 1.154 79 G CA 0.738 46.065 45.100 0.379 0.000 0.767 79 G HN 0.248 nan 8.290 nan 0.000 0.552 80 P HA -0.046 nan 4.420 nan 0.000 0.223 80 P C 1.651 179.057 177.300 0.176 0.000 1.144 80 P CA 0.554 63.762 63.100 0.180 0.000 0.783 80 P CB 0.074 31.863 31.700 0.148 0.000 0.771 81 L N -2.888 118.449 121.223 0.190 0.000 2.269 81 L HA 0.211 4.549 4.340 -0.003 0.000 0.200 81 L C 1.967 178.861 176.870 0.040 0.000 1.069 81 L CA 1.319 56.209 54.840 0.082 0.000 0.804 81 L CB -1.128 40.924 42.059 -0.013 0.000 0.987 81 L HN -0.210 nan 8.230 nan 0.000 0.468 82 F N 0.892 120.927 119.950 0.142 0.000 2.095 82 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 82 F C 2.266 178.136 175.800 0.118 0.000 1.104 82 F CA 1.795 59.870 58.000 0.124 0.000 1.232 82 F CB -0.715 38.403 39.000 0.198 0.000 0.987 82 F HN 0.178 nan 8.300 nan 0.000 0.475 83 D N 0.440 121.054 120.400 0.357 0.000 2.103 83 D HA -0.177 4.461 4.640 -0.003 0.000 0.190 83 D C -0.307 176.086 176.300 0.155 0.000 0.997 83 D CA 2.007 56.181 54.000 0.289 0.000 0.833 83 D CB -2.060 38.894 40.800 0.256 0.000 0.961 83 D HN 0.211 nan 8.370 nan 0.000 0.447 84 P HA -0.052 nan 4.420 nan 0.000 0.218 84 P C 1.940 178.979 177.300 -0.435 0.000 1.149 84 P CA 0.864 63.856 63.100 -0.180 0.000 0.817 84 P CB 0.056 31.641 31.700 -0.192 0.000 0.785 85 I N -0.607 119.781 120.570 -0.302 0.000 2.252 85 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 85 I C 2.626 178.746 176.117 0.006 0.000 1.102 85 I CA 1.171 62.353 61.300 -0.196 0.000 1.385 85 I CB -0.418 37.536 38.000 -0.076 0.000 1.064 85 I HN -0.169 nan 8.210 nan 0.000 0.414 86 I N 0.800 121.440 120.570 0.117 0.000 2.315 86 I HA -0.303 3.865 4.170 -0.003 0.000 0.248 86 I C 2.215 178.506 176.117 0.290 0.000 1.117 86 I CA 1.632 63.076 61.300 0.239 0.000 1.404 86 I CB -0.357 37.810 38.000 0.277 0.000 1.071 86 I HN 0.272 nan 8.210 nan 0.000 0.419 87 D N 0.816 121.356 120.400 0.234 0.000 2.117 87 D HA -0.262 4.376 4.640 -0.003 0.000 0.197 87 D C 1.896 178.292 176.300 0.160 0.000 0.987 87 D CA 1.436 55.578 54.000 0.237 0.000 0.829 87 D CB -0.003 40.895 40.800 0.163 0.000 0.961 87 D HN 0.178 nan 8.370 nan 0.000 0.460 88 D N -1.088 119.365 120.400 0.088 0.000 2.077 88 D HA -0.218 4.420 4.640 -0.003 0.000 0.196 88 D C 1.954 178.301 176.300 0.078 0.000 0.986 88 D CA 0.919 54.979 54.000 0.100 0.000 0.829 88 D CB -0.636 40.257 40.800 0.154 0.000 0.983 88 D HN 0.332 nan 8.370 nan 0.000 0.453 89 Y N 1.031 121.301 120.300 -0.050 0.000 2.128 89 Y HA -0.214 4.334 4.550 -0.003 0.000 0.284 89 Y C 2.139 177.914 175.900 -0.208 0.000 1.154 89 Y CA 1.971 59.969 58.100 -0.169 0.000 1.149 89 Y CB -0.385 37.888 38.460 -0.311 0.000 0.976 89 Y HN 0.204 nan 8.280 nan 0.000 0.505 90 H N -0.105 119.013 119.070 0.081 0.000 2.547 90 H HA 0.174 4.728 4.556 -0.003 0.000 0.274 90 H C 1.608 176.930 175.328 -0.010 0.000 1.024 90 H CA 0.670 56.722 56.048 0.006 0.000 1.155 90 H CB -0.587 29.220 29.762 0.074 0.000 1.344 90 H HN 0.578 nan 8.280 nan 0.000 0.598 91 G N 0.509 109.334 108.800 0.042 0.000 2.221 91 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.265 91 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.265 91 G C 0.578 175.539 174.900 0.101 0.000 1.041 91 G CA 0.570 45.696 45.100 0.042 0.000 0.807 91 G HN 0.894 nan 8.290 nan 0.000 0.502 92 G N -1.763 107.131 108.800 0.158 0.000 3.435 92 G HA2 0.403 4.361 3.960 -0.003 0.000 0.683 92 G HA3 0.403 4.361 3.960 -0.003 0.000 0.683 92 G C -0.768 174.307 174.900 0.293 0.000 1.189 92 G CA 0.004 45.208 45.100 0.173 0.000 1.069 92 G HN 1.792 nan 8.290 nan 0.000 0.508 93 F N 3.451 123.451 119.950 0.083 0.000 3.395 93 F HA 0.445 4.970 4.527 -0.003 0.000 0.382 93 F C 0.249 176.090 175.800 0.067 0.000 1.264 93 F CA -0.950 57.098 58.000 0.080 0.000 1.277 93 F CB 0.878 39.952 39.000 0.122 0.000 1.780 93 F HN 0.470 nan 8.300 nan 0.000 0.691 94 K N 4.363 124.629 120.400 -0.224 0.000 2.180 94 K HA 0.237 4.555 4.320 -0.003 0.000 0.251 94 K C 0.834 177.275 176.600 -0.265 0.000 1.014 94 K CA -0.799 55.383 56.287 -0.174 0.000 0.913 94 K CB 0.776 33.191 32.500 -0.142 0.000 1.008 94 K HN 0.454 nan 8.250 nan 0.000 0.490 95 L N 1.276 122.428 121.223 -0.117 0.000 2.191 95 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 95 L C 2.346 179.113 176.870 -0.172 0.000 1.103 95 L CA 1.971 56.755 54.840 -0.093 0.000 0.769 95 L CB -1.975 40.070 42.059 -0.023 0.000 0.908 95 L HN 0.867 nan 8.230 nan 0.000 0.438 96 T N -4.650 109.793 114.554 -0.185 0.000 3.081 96 T HA 0.027 4.375 4.350 -0.003 0.000 0.255 96 T C 0.671 175.213 174.700 -0.265 0.000 1.113 96 T CA -0.376 61.615 62.100 -0.181 0.000 1.082 96 T CB -0.108 68.686 68.868 -0.124 0.000 0.939 96 T HN 0.055 nan 8.240 nan 0.000 0.506 97 D N 1.932 122.066 120.400 -0.442 0.000 2.362 97 D HA 0.410 5.048 4.640 -0.003 0.000 0.242 97 D C -0.027 175.931 176.300 -0.570 0.000 1.132 97 D CA 0.194 53.839 54.000 -0.592 0.000 0.907 97 D CB 0.799 40.994 40.800 -1.008 0.000 1.195 97 D HN 0.325 nan 8.370 nan 0.000 0.429 98 K N 0.629 120.871 120.400 -0.263 0.000 2.468 98 K HA 0.158 4.477 4.320 -0.003 0.000 0.252 98 K C -0.451 176.252 176.600 0.172 0.000 0.932 98 K CA -0.748 55.522 56.287 -0.028 0.000 0.794 98 K CB 2.424 34.884 32.500 -0.066 0.000 1.241 98 K HN 0.491 nan 8.250 nan 0.000 0.428 99 H N 4.825 124.015 119.070 0.200 0.000 2.886 99 H HA 0.088 4.641 4.556 -0.003 0.000 0.329 99 H C -2.064 173.295 175.328 0.051 0.000 1.044 99 H CA -0.829 55.295 56.048 0.127 0.000 1.456 99 H CB 0.809 30.563 29.762 -0.012 0.000 1.464 99 H HN 0.347 nan 8.280 nan 0.000 0.573 100 P HA 0.120 nan 4.420 nan 0.000 0.270 100 P C -2.730 174.463 177.300 -0.179 0.000 1.223 100 P CA -1.269 61.677 63.100 -0.255 0.000 0.785 100 P CB -0.159 31.389 31.700 -0.253 0.000 0.923 101 P HA 0.043 nan 4.420 nan 0.000 0.268 101 P C 0.210 177.486 177.300 -0.041 0.000 1.208 101 P CA 0.126 63.207 63.100 -0.031 0.000 0.777 101 P CB 0.243 31.916 31.700 -0.045 0.000 0.875 102 K N 2.810 123.195 120.400 -0.026 0.000 2.511 102 K HA -0.036 4.282 4.320 -0.003 0.000 0.280 102 K C -0.379 176.109 176.600 -0.187 0.000 1.008 102 K CA 0.670 56.904 56.287 -0.089 0.000 1.050 102 K CB -0.091 32.377 32.500 -0.054 0.000 0.889 102 K HN 0.374 nan 8.250 nan 0.000 0.484 103 Q N 4.891 124.537 119.800 -0.257 0.000 2.526 103 Q HA 0.177 4.515 4.340 -0.003 0.000 0.238 103 Q C -0.678 175.300 176.000 -0.036 0.000 0.866 103 Q CA -0.202 55.519 55.803 -0.136 0.000 0.801 103 Q CB 0.167 28.889 28.738 -0.027 0.000 1.380 103 Q HN 0.639 nan 8.270 nan 0.000 0.446 104 W N 3.140 124.552 121.300 0.186 0.000 2.425 104 W HA 0.282 4.940 4.660 -0.004 0.000 0.277 104 W C 1.357 178.086 176.519 0.349 0.000 1.231 104 W CA 0.862 58.382 57.345 0.292 0.000 1.248 104 W CB 0.226 29.795 29.460 0.182 0.000 1.117 104 W HN 0.937 nan 8.180 nan 0.000 0.568 105 G N 0.685 109.673 108.800 0.312 0.000 2.760 105 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.246 105 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.246 105 G C -1.017 173.865 174.900 -0.031 0.000 1.359 105 G CA -0.379 44.684 45.100 -0.062 0.000 0.861 105 G HN 0.043 nan 8.290 nan 0.000 0.541 106 D N 0.407 120.629 120.400 -0.296 0.000 2.383 106 D HA 0.350 4.988 4.640 -0.003 0.000 0.245 106 D C 1.941 178.286 176.300 0.074 0.000 1.263 106 D CA -0.263 53.686 54.000 -0.085 0.000 0.936 106 D CB -0.229 40.493 40.800 -0.130 0.000 1.053 106 D HN 0.437 nan 8.370 nan 0.000 0.507 107 I N 2.550 123.217 120.570 0.161 0.000 2.423 107 I HA -0.298 3.870 4.170 -0.003 0.000 0.254 107 I C 1.481 177.673 176.117 0.126 0.000 1.151 107 I CA 0.786 62.208 61.300 0.204 0.000 1.421 107 I CB -0.268 37.876 38.000 0.240 0.000 1.079 107 I HN 0.347 nan 8.210 nan 0.000 0.431 108 N N 0.057 118.810 118.700 0.088 0.000 2.573 108 N HA -0.133 4.605 4.740 -0.003 0.000 0.187 108 N C 1.565 177.113 175.510 0.064 0.000 1.107 108 N CA 1.436 54.524 53.050 0.063 0.000 0.918 108 N CB -0.054 38.459 38.487 0.044 0.000 0.966 108 N HN 0.483 nan 8.380 nan 0.000 0.448 109 T N -2.128 112.482 114.554 0.092 0.000 3.081 109 T HA 0.168 4.516 4.350 -0.003 0.000 0.250 109 T C 0.565 175.314 174.700 0.081 0.000 1.100 109 T CA -0.053 62.108 62.100 0.102 0.000 1.038 109 T CB -0.056 68.914 68.868 0.169 0.000 0.962 109 T HN 0.000 nan 8.240 nan 0.000 0.516 110 L N 2.612 123.872 121.223 0.062 0.000 2.395 110 L HA 0.649 4.987 4.340 -0.003 0.000 0.269 110 L C 0.331 177.207 176.870 0.009 0.000 1.133 110 L CA -1.040 53.800 54.840 0.000 0.000 0.812 110 L CB 1.299 43.333 42.059 -0.042 0.000 1.125 110 L HN 0.163 nan 8.230 nan 0.000 0.452 111 V N -1.138 118.772 119.914 -0.006 0.000 3.158 111 V HA 0.792 4.910 4.120 -0.003 0.000 0.311 111 V C 0.156 176.253 176.094 0.005 0.000 1.181 111 V CA -0.818 61.485 62.300 0.004 0.000 1.054 111 V CB 1.468 33.292 31.823 0.001 0.000 1.085 111 V HN 0.742 nan 8.190 nan 0.000 0.446 112 G N 0.219 109.026 108.800 0.012 0.000 2.358 112 G HA2 0.437 4.396 3.960 -0.003 0.000 0.273 112 G HA3 0.437 4.396 3.960 -0.003 0.000 0.273 112 G C 0.351 175.258 174.900 0.012 0.000 1.215 112 G CA -0.456 44.654 45.100 0.017 0.000 0.910 112 G HN 0.909 nan 8.290 nan 0.000 0.467 113 L N 1.308 122.539 121.223 0.012 0.000 2.291 113 L HA 0.122 4.460 4.340 -0.003 0.000 0.214 113 L C 0.842 177.728 176.870 0.027 0.000 1.120 113 L CA 0.732 55.576 54.840 0.006 0.000 0.799 113 L CB 0.158 42.217 42.059 -0.000 0.000 0.925 113 L HN 0.482 nan 8.230 nan 0.000 0.446 114 D N -1.721 118.708 120.400 0.049 0.000 2.934 114 D HA 0.162 4.801 4.640 -0.003 0.000 0.249 114 D C -1.777 174.565 176.300 0.069 0.000 1.293 114 D CA -1.091 52.962 54.000 0.087 0.000 0.812 114 D CB 0.766 41.648 40.800 0.137 0.000 1.439 114 D HN -0.231 nan 8.370 nan 0.000 0.555 115 P HA -0.182 nan 4.420 nan 0.000 0.217 115 P C 1.291 178.610 177.300 0.031 0.000 1.158 115 P CA 1.768 64.890 63.100 0.037 0.000 0.887 115 P CB 0.282 32.002 31.700 0.033 0.000 0.792 116 A N -1.146 121.697 122.820 0.038 0.000 2.067 116 A HA 0.197 4.515 4.320 -0.003 0.000 0.219 116 A C 1.798 179.372 177.584 -0.015 0.000 1.158 116 A CA 1.338 53.382 52.037 0.012 0.000 0.661 116 A CB -1.513 17.496 19.000 0.015 0.000 0.801 116 A HN 0.303 nan 8.150 nan 0.000 0.452 117 G N -1.431 107.371 108.800 0.003 0.000 2.198 117 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 117 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 117 G C 0.574 175.420 174.900 -0.090 0.000 1.025 117 G CA 0.656 45.747 45.100 -0.016 0.000 0.769 117 G HN 0.481 nan 8.290 nan 0.000 0.507 118 Q N -1.570 118.098 119.800 -0.219 0.000 2.408 118 Q HA 0.317 4.655 4.340 -0.003 0.000 0.205 118 Q C 1.764 177.388 176.000 -0.627 0.000 0.919 118 Q CA 0.800 56.317 55.803 -0.477 0.000 0.932 118 Q CB 0.046 28.355 28.738 -0.716 0.000 1.058 118 Q HN 0.662 nan 8.270 nan 0.000 0.517 119 F N -0.283 119.674 119.950 0.011 0.000 2.537 119 F HA 0.268 4.793 4.527 -0.003 0.000 0.275 119 F C 1.050 176.863 175.800 0.022 0.000 0.947 119 F CA -0.424 57.585 58.000 0.014 0.000 1.238 119 F CB 0.228 39.232 39.000 0.006 0.000 1.071 119 F HN -0.194 nan 8.300 nan 0.000 0.749 120 I N 1.955 122.651 120.570 0.209 0.000 2.441 120 I HA 0.069 4.237 4.170 -0.003 0.000 0.287 120 I C 0.782 176.952 176.117 0.088 0.000 1.049 120 I CA 0.126 61.505 61.300 0.132 0.000 1.381 120 I CB 1.322 39.383 38.000 0.103 0.000 1.409 120 I HN 0.195 nan 8.210 nan 0.000 0.523 121 I N 3.617 124.242 120.570 0.091 0.000 2.810 121 I HA 0.007 4.175 4.170 -0.003 0.000 0.262 121 I C 0.539 176.688 176.117 0.053 0.000 1.131 121 I CA 0.580 61.923 61.300 0.071 0.000 1.453 121 I CB 0.182 38.235 38.000 0.089 0.000 1.161 121 I HN 0.691 nan 8.210 nan 0.000 0.444 122 S N -0.687 115.041 115.700 0.047 0.000 2.537 122 S HA 0.500 4.968 4.470 -0.003 0.000 0.271 122 S C -0.625 173.966 174.600 -0.015 0.000 1.148 122 S CA -0.751 57.445 58.200 -0.006 0.000 0.868 122 S CB 2.132 65.284 63.200 -0.080 0.000 1.115 122 S HN -0.055 nan 8.310 nan 0.000 0.461 123 T N 2.006 116.557 114.554 -0.006 0.000 2.856 123 T HA 0.789 5.137 4.350 -0.003 0.000 0.283 123 T C -0.561 174.140 174.700 0.002 0.000 1.008 123 T CA -0.700 61.404 62.100 0.006 0.000 0.997 123 T CB 1.371 70.257 68.868 0.030 0.000 0.992 123 T HN 0.786 nan 8.240 nan 0.000 0.454 124 R N 1.550 122.053 120.500 0.006 0.000 2.626 124 R HA 0.700 5.039 4.340 -0.003 0.000 0.274 124 R C -2.285 174.039 176.300 0.039 0.000 1.031 124 R CA -0.586 55.521 56.100 0.012 0.000 0.898 124 R CB 1.577 31.856 30.300 -0.035 0.000 1.222 124 R HN 0.482 nan 8.270 nan 0.000 0.455 125 V N 3.979 123.925 119.914 0.053 0.000 2.623 125 V HA 0.577 4.695 4.120 -0.003 0.000 0.304 125 V C -1.070 175.046 176.094 0.038 0.000 1.054 125 V CA -0.883 61.465 62.300 0.079 0.000 0.882 125 V CB 1.722 33.640 31.823 0.157 0.000 1.002 125 V HN 0.906 nan 8.190 nan 0.000 0.424 126 R N 2.846 123.360 120.500 0.023 0.000 2.837 126 R HA 0.932 5.270 4.340 -0.003 0.000 0.271 126 R C -1.290 175.016 176.300 0.009 0.000 0.993 126 R CA -0.395 55.688 56.100 -0.028 0.000 0.931 126 R CB 1.333 31.555 30.300 -0.130 0.000 1.206 126 R HN 0.538 nan 8.270 nan 0.000 0.474 127 C N 0.213 119.503 119.300 -0.016 0.000 2.971 127 C HA 0.977 5.435 4.460 -0.003 0.000 0.310 127 C C -0.066 174.885 174.990 -0.065 0.000 1.285 127 C CA -0.287 58.723 59.018 -0.013 0.000 1.593 127 C CB 2.284 30.030 27.740 0.010 0.000 2.076 127 C HN 1.000 nan 8.230 nan 0.000 0.472 128 G N 1.485 110.234 108.800 -0.084 0.000 2.524 128 G HA2 0.799 4.757 3.960 -0.003 0.000 0.310 128 G HA3 0.799 4.757 3.960 -0.003 0.000 0.310 128 G C -1.499 173.285 174.900 -0.193 0.000 1.279 128 G CA -0.297 44.750 45.100 -0.088 0.000 0.974 128 G HN 0.579 nan 8.290 nan 0.000 0.484 129 R N 0.236 120.589 120.500 -0.245 0.000 2.698 129 R HA 0.655 4.993 4.340 -0.003 0.000 0.275 129 R C -1.101 175.119 176.300 -0.133 0.000 1.001 129 R CA -0.785 55.070 56.100 -0.408 0.000 0.896 129 R CB 2.116 31.652 30.300 -1.272 0.000 1.218 129 R HN 0.504 nan 8.270 nan 0.000 0.462 130 S N 1.785 117.531 115.700 0.076 0.000 2.482 130 S HA 0.518 4.986 4.470 -0.003 0.000 0.303 130 S C 0.010 174.958 174.600 0.581 0.000 1.091 130 S CA -0.751 57.572 58.200 0.205 0.000 1.057 130 S CB 1.416 64.696 63.200 0.133 0.000 1.031 130 S HN 0.306 nan 8.310 nan 0.000 0.485 131 L N 3.101 124.823 121.223 0.830 0.000 2.367 131 L HA 0.215 4.553 4.340 -0.003 0.000 0.275 131 L C 0.754 177.879 176.870 0.424 0.000 1.129 131 L CA -0.269 54.905 54.840 0.556 0.000 0.839 131 L CB 0.283 42.532 42.059 0.316 0.000 1.133 131 L HN 0.562 nan 8.230 nan 0.000 0.453 132 Q N 2.244 122.220 119.800 0.294 0.000 2.300 132 Q HA 0.197 4.536 4.340 -0.003 0.000 0.280 132 Q C 1.040 177.117 176.000 0.128 0.000 1.033 132 Q CA 0.865 56.778 55.803 0.183 0.000 0.903 132 Q CB 0.727 29.537 28.738 0.121 0.000 1.195 132 Q HN 0.963 nan 8.270 nan 0.000 0.386 133 G N 2.091 110.909 108.800 0.030 0.000 2.259 133 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 133 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 133 G C -0.614 174.089 174.900 -0.328 0.000 1.001 133 G CA -0.522 44.483 45.100 -0.159 0.000 0.627 133 G HN 0.562 nan 8.290 nan 0.000 0.501 134 Y N 2.542 122.819 120.300 -0.039 0.000 2.377 134 Y HA 0.601 5.149 4.550 -0.004 0.000 0.339 134 Y C -1.606 174.263 175.900 -0.052 0.000 1.011 134 Y CA -1.945 56.097 58.100 -0.095 0.000 1.093 134 Y CB 2.098 40.408 38.460 -0.249 0.000 1.201 134 Y HN 0.039 nan 8.280 nan 0.000 0.455 135 P HA 0.195 nan 4.420 nan 0.000 0.279 135 P C -0.806 176.495 177.300 0.002 0.000 1.282 135 P CA -0.284 62.747 63.100 -0.115 0.000 0.788 135 P CB 0.949 32.616 31.700 -0.054 0.000 1.139 136 F N -0.244 119.797 119.950 0.152 0.000 2.403 136 F HA 0.154 4.679 4.527 -0.003 0.000 0.320 136 F C 2.308 178.031 175.800 -0.128 0.000 1.176 136 F CA -0.181 57.836 58.000 0.029 0.000 1.206 136 F CB -0.969 38.062 39.000 0.051 0.000 1.235 136 F HN 0.262 nan 8.300 nan 0.000 0.565 137 N N 1.411 120.013 118.700 -0.162 0.000 2.161 137 N HA -0.235 4.503 4.740 -0.003 0.000 0.199 137 N C -0.719 174.769 175.510 -0.037 0.000 0.990 137 N CA 2.363 55.309 53.050 -0.174 0.000 0.902 137 N CB -1.673 36.581 38.487 -0.388 0.000 1.074 137 N HN 0.397 nan 8.380 nan 0.000 0.556 138 P HA -0.021 nan 4.420 nan 0.000 0.220 138 P C 0.771 178.136 177.300 0.107 0.000 1.144 138 P CA 0.975 64.125 63.100 0.083 0.000 0.800 138 P CB 0.059 31.860 31.700 0.169 0.000 0.772 139 C N -2.308 117.049 119.300 0.096 0.000 3.038 139 C HA 0.275 4.733 4.460 -0.003 0.000 0.279 139 C C 0.928 175.952 174.990 0.057 0.000 1.276 139 C CA -0.543 58.526 59.018 0.085 0.000 1.697 139 C CB -1.348 26.439 27.740 0.078 0.000 2.032 139 C HN 0.114 nan 8.230 nan 0.000 0.636 140 L N 2.002 123.243 121.223 0.030 0.000 2.350 140 L HA 0.357 4.695 4.340 -0.003 0.000 0.275 140 L C 0.933 177.869 176.870 0.110 0.000 1.099 140 L CA 0.335 55.136 54.840 -0.066 0.000 0.808 140 L CB 1.092 42.867 42.059 -0.472 0.000 1.149 140 L HN 0.289 nan 8.230 nan 0.000 0.442 141 T N -0.975 113.603 114.554 0.041 0.000 2.927 141 T HA 0.445 4.793 4.350 -0.003 0.000 0.281 141 T C 1.074 175.745 174.700 -0.049 0.000 0.998 141 T CA -0.187 61.934 62.100 0.035 0.000 1.019 141 T CB 1.740 70.592 68.868 -0.028 0.000 1.061 141 T HN 0.614 nan 8.240 nan 0.000 0.518 142 A N 0.341 122.859 122.820 -0.504 0.000 1.940 142 A HA -0.065 4.253 4.320 -0.003 0.000 0.219 142 A C 2.224 179.754 177.584 -0.090 0.000 1.176 142 A CA 1.957 53.731 52.037 -0.437 0.000 0.631 142 A CB -1.128 17.417 19.000 -0.759 0.000 0.814 142 A HN 0.938 nan 8.150 nan 0.000 0.446 143 E N 0.135 120.275 120.200 -0.101 0.000 2.106 143 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 143 E C 2.116 178.720 176.600 0.006 0.000 0.984 143 E CA 1.648 58.026 56.400 -0.036 0.000 0.806 143 E CB -0.355 29.323 29.700 -0.037 0.000 0.750 143 E HN 0.724 nan 8.360 nan 0.000 0.458 144 Q N -1.239 118.564 119.800 0.004 0.000 2.119 144 Q HA -0.162 4.176 4.340 -0.003 0.000 0.201 144 Q C 1.862 177.798 176.000 -0.106 0.000 0.972 144 Q CA 1.383 57.202 55.803 0.026 0.000 0.847 144 Q CB -0.235 28.526 28.738 0.039 0.000 0.903 144 Q HN 0.389 nan 8.270 nan 0.000 0.433 145 Y N 1.129 121.390 120.300 -0.065 0.000 2.165 145 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 145 Y C 2.110 177.946 175.900 -0.108 0.000 1.155 145 Y CA 1.358 59.404 58.100 -0.091 0.000 1.164 145 Y CB 0.010 38.454 38.460 -0.026 0.000 0.978 145 Y HN -0.001 nan 8.280 nan 0.000 0.513 146 K N -0.061 120.388 120.400 0.081 0.000 2.057 146 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 146 K C 1.928 178.509 176.600 -0.031 0.000 1.050 146 K CA 1.634 57.933 56.287 0.020 0.000 0.935 146 K CB -0.208 32.299 32.500 0.012 0.000 0.715 146 K HN 0.400 nan 8.250 nan 0.000 0.439 147 E N 0.824 121.001 120.200 -0.039 0.000 2.058 147 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 147 E C 2.080 178.585 176.600 -0.158 0.000 0.997 147 E CA 1.579 57.951 56.400 -0.047 0.000 0.801 147 E CB -0.156 29.579 29.700 0.059 0.000 0.746 147 E HN 0.283 nan 8.360 nan 0.000 0.450 148 M N 0.519 119.923 119.600 -0.326 0.000 2.117 148 M HA -0.186 4.292 4.480 -0.003 0.000 0.262 148 M C 2.442 178.604 176.300 -0.230 0.000 1.065 148 M CA 1.416 56.453 55.300 -0.437 0.000 1.114 148 M CB -0.269 31.962 32.600 -0.615 0.000 1.361 148 M HN 0.083 nan 8.290 nan 0.000 0.408 149 E N 0.637 120.748 120.200 -0.148 0.000 2.085 149 E HA -0.252 4.096 4.350 -0.003 0.000 0.194 149 E C 2.088 178.556 176.600 -0.220 0.000 0.994 149 E CA 1.206 57.520 56.400 -0.144 0.000 0.801 149 E CB 0.007 29.684 29.700 -0.038 0.000 0.743 149 E HN 0.363 nan 8.360 nan 0.000 0.453 150 E N 1.047 121.159 120.200 -0.148 0.000 2.047 150 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 150 E C 1.919 178.435 176.600 -0.141 0.000 0.987 150 E CA 1.208 57.529 56.400 -0.131 0.000 0.799 150 E CB 0.034 29.690 29.700 -0.073 0.000 0.752 150 E HN 0.241 nan 8.360 nan 0.000 0.449 151 K N 0.063 120.386 120.400 -0.128 0.000 2.032 151 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 151 K C 2.314 178.837 176.600 -0.127 0.000 1.048 151 K CA 1.573 57.795 56.287 -0.108 0.000 0.927 151 K CB -0.157 32.288 32.500 -0.092 0.000 0.712 151 K HN 0.006 nan 8.250 nan 0.000 0.441 152 V N 1.747 121.569 119.914 -0.153 0.000 2.270 152 V HA -0.271 3.847 4.120 -0.003 0.000 0.245 152 V C 2.548 178.499 176.094 -0.238 0.000 1.043 152 V CA 2.231 64.442 62.300 -0.148 0.000 1.014 152 V CB -0.690 31.067 31.823 -0.111 0.000 0.645 152 V HN 0.447 nan 8.190 nan 0.000 0.447 153 S N 0.000 115.474 115.700 -0.378 0.000 2.370 153 S HA -0.236 4.232 4.470 -0.003 0.000 0.226 153 S C 2.058 176.529 174.600 -0.215 0.000 1.033 153 S CA 1.876 59.810 58.200 -0.444 0.000 1.011 153 S CB -0.730 62.036 63.200 -0.725 0.000 0.852 153 S HN 0.498 nan 8.310 nan 0.000 0.457 154 S N 1.652 117.252 115.700 -0.166 0.000 2.356 154 S HA -0.086 4.382 4.470 -0.003 0.000 0.223 154 S C 2.139 176.683 174.600 -0.094 0.000 1.032 154 S CA 1.696 59.837 58.200 -0.098 0.000 1.005 154 S CB -1.040 62.113 63.200 -0.080 0.000 0.867 154 S HN 0.733 nan 8.310 nan 0.000 0.449 155 T N 2.947 117.434 114.554 -0.112 0.000 2.720 155 T HA 0.008 4.356 4.350 -0.003 0.000 0.268 155 T C 1.656 176.278 174.700 -0.130 0.000 1.037 155 T CA 0.999 63.039 62.100 -0.100 0.000 1.144 155 T CB -0.432 68.381 68.868 -0.091 0.000 0.864 155 T HN 0.275 nan 8.240 nan 0.000 0.444 156 L N 1.792 122.876 121.223 -0.230 0.000 2.362 156 L HA -0.035 4.303 4.340 -0.003 0.000 0.219 156 L C 2.689 179.421 176.870 -0.230 0.000 1.134 156 L CA 0.942 55.522 54.840 -0.433 0.000 0.807 156 L CB -0.714 40.736 42.059 -1.016 0.000 0.927 156 L HN 0.381 nan 8.230 nan 0.000 0.447 157 S N -1.194 114.468 115.700 -0.064 0.000 2.515 157 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 157 S C 1.963 176.591 174.600 0.046 0.000 0.987 157 S CA 0.778 59.014 58.200 0.060 0.000 0.936 157 S CB -0.266 62.956 63.200 0.035 0.000 0.766 157 S HN 0.513 nan 8.310 nan 0.000 0.528 158 S N 0.791 116.492 115.700 0.001 0.000 2.558 158 S HA 0.306 4.774 4.470 -0.003 0.000 0.217 158 S C 0.717 175.330 174.600 0.020 0.000 0.975 158 S CA -0.461 57.742 58.200 0.006 0.000 0.912 158 S CB -0.535 62.656 63.200 -0.016 0.000 0.776 158 S HN 0.285 nan 8.310 nan 0.000 0.526 159 M N 2.817 122.442 119.600 0.041 0.000 2.248 159 M HA 0.362 4.840 4.480 -0.003 0.000 0.345 159 M C 0.306 176.658 176.300 0.087 0.000 1.243 159 M CA 0.581 55.922 55.300 0.069 0.000 1.090 159 M CB -0.379 32.320 32.600 0.165 0.000 1.683 159 M HN 0.367 nan 8.290 nan 0.000 0.450 160 E N 1.103 121.328 120.200 0.041 0.000 2.316 160 E HA 0.427 4.775 4.350 -0.003 0.000 0.258 160 E C -0.290 176.324 176.600 0.022 0.000 0.952 160 E CA -0.921 55.500 56.400 0.035 0.000 0.818 160 E CB 1.301 31.008 29.700 0.013 0.000 1.260 160 E HN 0.614 nan 8.360 nan 0.000 0.416 161 D N 0.784 121.197 120.400 0.022 0.000 3.685 161 D HA -0.334 4.304 4.640 -0.003 0.000 0.152 161 D C 1.104 177.418 176.300 0.024 0.000 0.966 161 D CA 1.580 55.588 54.000 0.013 0.000 1.085 161 D CB -0.525 40.269 40.800 -0.009 0.000 0.521 161 D HN 0.746 nan 8.370 nan 0.000 0.543 162 E N 0.678 120.880 120.200 0.003 0.000 2.153 162 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 162 E C 2.183 178.813 176.600 0.050 0.000 0.988 162 E CA 0.867 57.277 56.400 0.016 0.000 0.811 162 E CB -0.196 29.496 29.700 -0.013 0.000 0.746 162 E HN 0.373 nan 8.360 nan 0.000 0.466 163 L N 0.737 121.963 121.223 0.005 0.000 2.554 163 L HA 0.077 4.415 4.340 -0.003 0.000 0.226 163 L C 1.295 178.361 176.870 0.326 0.000 1.137 163 L CA 0.055 54.926 54.840 0.052 0.000 0.863 163 L CB -0.266 41.626 42.059 -0.278 0.000 0.985 163 L HN -0.032 nan 8.230 nan 0.000 0.451 164 K N 1.367 121.893 120.400 0.210 0.000 2.451 164 K HA 0.294 4.612 4.320 -0.003 0.000 0.280 164 K C 0.177 176.911 176.600 0.223 0.000 1.020 164 K CA 0.497 56.922 56.287 0.229 0.000 1.008 164 K CB 0.583 33.154 32.500 0.118 0.000 0.917 164 K HN 0.134 nan 8.250 nan 0.000 0.478 165 G N 1.634 110.579 108.800 0.242 0.000 2.650 165 G HA2 0.376 4.334 3.960 -0.003 0.000 0.310 165 G HA3 0.376 4.334 3.960 -0.003 0.000 0.310 165 G C -1.446 173.206 174.900 -0.413 0.000 1.270 165 G CA -0.559 44.381 45.100 -0.266 0.000 0.810 165 G HN 0.502 nan 8.290 nan 0.000 0.493 166 T N -0.233 113.790 114.554 -0.885 0.000 2.893 166 T HA 0.497 4.845 4.350 -0.003 0.000 0.293 166 T C -1.705 172.465 174.700 -0.884 0.000 1.027 166 T CA -0.214 61.466 62.100 -0.701 0.000 0.988 166 T CB 1.840 70.245 68.868 -0.771 0.000 1.043 166 T HN 0.500 nan 8.240 nan 0.000 0.461 167 Y N 2.620 122.644 120.300 -0.460 0.000 2.327 167 Y HA 0.513 5.061 4.550 -0.002 0.000 0.336 167 Y C -1.456 174.154 175.900 -0.484 0.000 1.035 167 Y CA -1.245 56.724 58.100 -0.218 0.000 1.165 167 Y CB 0.444 38.951 38.460 0.077 0.000 1.181 167 Y HN 0.593 nan 8.280 nan 0.000 0.494 168 Y N 7.572 127.415 120.300 -0.762 0.000 2.464 168 Y HA 0.413 4.962 4.550 -0.002 0.000 0.326 168 Y C -2.320 173.105 175.900 -0.792 0.000 0.969 168 Y CA -2.959 54.779 58.100 -0.602 0.000 1.270 168 Y CB 0.851 39.091 38.460 -0.366 0.000 1.103 168 Y HN 0.588 nan 8.280 nan 0.000 0.491 169 P HA -0.036 nan 4.420 nan 0.000 0.268 169 P C 0.618 177.822 177.300 -0.160 0.000 1.205 169 P CA -0.174 62.748 63.100 -0.296 0.000 0.771 169 P CB 1.099 32.767 31.700 -0.054 0.000 0.858 170 L N 2.969 124.117 121.223 -0.124 0.000 2.109 170 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 170 L C 0.547 177.362 176.870 -0.092 0.000 1.086 170 L CA 1.891 56.657 54.840 -0.124 0.000 0.760 170 L CB -1.109 40.851 42.059 -0.165 0.000 0.910 170 L HN 0.251 nan 8.230 nan 0.000 0.437 171 T N 0.652 115.157 114.554 -0.082 0.000 2.784 171 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 171 T C 1.039 175.722 174.700 -0.029 0.000 0.942 171 T CA 0.584 62.654 62.100 -0.050 0.000 1.161 171 T CB 0.146 68.991 68.868 -0.037 0.000 0.885 171 T HN 0.621 nan 8.240 nan 0.000 0.534 172 G N 3.695 112.483 108.800 -0.020 0.000 2.213 172 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.236 172 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.236 172 G C 0.230 175.119 174.900 -0.018 0.000 0.991 172 G CA -0.053 45.039 45.100 -0.013 0.000 0.629 172 G HN 0.702 nan 8.290 nan 0.000 0.517 173 M N 3.207 122.789 119.600 -0.031 0.000 2.238 173 M HA 0.472 4.950 4.480 -0.003 0.000 0.350 173 M C 1.299 177.580 176.300 -0.032 0.000 1.321 173 M CA 0.384 55.660 55.300 -0.040 0.000 1.097 173 M CB 0.518 33.078 32.600 -0.067 0.000 1.713 173 M HN 0.718 nan 8.290 nan 0.000 0.455 174 S N 5.108 120.788 115.700 -0.032 0.000 2.573 174 S HA 0.114 4.583 4.470 -0.003 0.000 0.277 174 S C 0.863 175.446 174.600 -0.028 0.000 1.346 174 S CA -0.571 57.614 58.200 -0.026 0.000 1.034 174 S CB 0.892 64.076 63.200 -0.027 0.000 0.879 174 S HN 0.768 nan 8.310 nan 0.000 0.528 175 K N 1.947 122.337 120.400 -0.018 0.000 2.097 175 K HA -0.064 4.254 4.320 -0.003 0.000 0.206 175 K C 2.418 179.002 176.600 -0.026 0.000 1.049 175 K CA 1.568 57.846 56.287 -0.015 0.000 0.933 175 K CB -1.456 31.039 32.500 -0.007 0.000 0.717 175 K HN 0.794 nan 8.250 nan 0.000 0.442 176 A N 1.033 123.836 122.820 -0.029 0.000 1.877 176 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 176 A C 2.415 179.971 177.584 -0.047 0.000 1.186 176 A CA 2.308 54.325 52.037 -0.034 0.000 0.620 176 A CB -1.060 17.922 19.000 -0.030 0.000 0.822 176 A HN 0.318 nan 8.150 nan 0.000 0.443 177 T N -0.558 113.962 114.554 -0.056 0.000 2.708 177 T HA -0.186 4.162 4.350 -0.003 0.000 0.266 177 T C 2.109 176.756 174.700 -0.087 0.000 1.037 177 T CA 1.611 63.664 62.100 -0.079 0.000 1.146 177 T CB -0.255 68.555 68.868 -0.097 0.000 0.865 177 T HN 0.642 nan 8.240 nan 0.000 0.435 178 Q N 0.350 120.102 119.800 -0.080 0.000 2.061 178 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 178 Q C 2.426 178.380 176.000 -0.077 0.000 0.984 178 Q CA 1.625 57.374 55.803 -0.089 0.000 0.846 178 Q CB -0.124 28.576 28.738 -0.063 0.000 0.902 178 Q HN 0.328 nan 8.270 nan 0.000 0.421 179 Q N 0.459 120.225 119.800 -0.056 0.000 2.119 179 Q HA -0.196 4.142 4.340 -0.003 0.000 0.201 179 Q C 1.788 177.750 176.000 -0.063 0.000 0.972 179 Q CA 1.963 57.735 55.803 -0.051 0.000 0.847 179 Q CB -0.118 28.596 28.738 -0.038 0.000 0.903 179 Q HN 0.499 nan 8.270 nan 0.000 0.433 180 Q N -0.714 119.049 119.800 -0.061 0.000 2.079 180 Q HA -0.101 4.238 4.340 -0.003 0.000 0.200 180 Q C 1.871 177.839 176.000 -0.053 0.000 0.974 180 Q CA 1.100 56.867 55.803 -0.061 0.000 0.840 180 Q CB -0.056 28.651 28.738 -0.051 0.000 0.898 180 Q HN 0.463 nan 8.270 nan 0.000 0.430 181 L N 0.300 121.497 121.223 -0.043 0.000 2.201 181 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 181 L C 2.208 179.069 176.870 -0.014 0.000 1.105 181 L CA 0.737 55.586 54.840 0.016 0.000 0.775 181 L CB -0.187 41.847 42.059 -0.042 0.000 0.913 181 L HN 0.327 nan 8.230 nan 0.000 0.440 182 I N -0.706 119.821 120.570 -0.072 0.000 2.277 182 I HA -0.206 3.962 4.170 -0.003 0.000 0.243 182 I C 1.992 178.017 176.117 -0.153 0.000 1.094 182 I CA 0.836 62.092 61.300 -0.074 0.000 1.393 182 I CB -0.314 37.653 38.000 -0.056 0.000 1.078 182 I HN 0.186 nan 8.210 nan 0.000 0.417 183 D N 1.069 121.361 120.400 -0.180 0.000 2.149 183 D HA -0.182 4.456 4.640 -0.003 0.000 0.198 183 D C 1.386 177.344 176.300 -0.570 0.000 0.990 183 D CA 1.281 55.113 54.000 -0.280 0.000 0.839 183 D CB -0.371 40.325 40.800 -0.173 0.000 0.948 183 D HN 0.276 nan 8.370 nan 0.000 0.460 184 D N -0.168 119.963 120.400 -0.449 0.000 2.363 184 D HA -0.064 4.574 4.640 -0.003 0.000 0.226 184 D C 0.236 175.997 176.300 -0.898 0.000 1.020 184 D CA 0.290 53.923 54.000 -0.610 0.000 0.892 184 D CB -0.087 40.527 40.800 -0.310 0.000 0.900 184 D HN 0.336 nan 8.370 nan 0.000 0.531 185 H N -2.132 116.735 119.070 -0.338 0.000 3.080 185 H HA -0.195 4.359 4.556 -0.003 0.000 0.254 185 H C 0.712 175.923 175.328 -0.194 0.000 1.179 185 H CA 0.569 56.473 56.048 -0.240 0.000 1.144 185 H CB -2.007 27.597 29.762 -0.264 0.000 1.261 185 H HN 0.255 nan 8.280 nan 0.000 0.333 186 F N -0.124 119.901 119.950 0.124 0.000 2.274 186 F HA 0.186 4.712 4.527 -0.002 0.000 0.288 186 F C 1.501 177.489 175.800 0.313 0.000 1.069 186 F CA 0.165 58.252 58.000 0.145 0.000 1.343 186 F CB 0.109 39.093 39.000 -0.025 0.000 1.089 186 F HN 0.068 nan 8.300 nan 0.000 0.517 187 L N 0.777 122.166 121.223 0.277 0.000 2.343 187 L HA 0.399 4.737 4.340 -0.003 0.000 0.275 187 L C -0.280 176.418 176.870 -0.287 0.000 1.056 187 L CA -1.342 53.444 54.840 -0.091 0.000 0.804 187 L CB 0.301 42.168 42.059 -0.321 0.000 1.203 187 L HN 0.046 nan 8.230 nan 0.000 0.440 188 F N 1.370 120.862 119.950 -0.764 0.000 2.496 188 F HA 0.374 4.899 4.527 -0.004 0.000 0.344 188 F C 0.488 176.134 175.800 -0.257 0.000 1.155 188 F CA -0.887 56.601 58.000 -0.852 0.000 1.302 188 F CB -0.366 37.803 39.000 -1.384 0.000 1.159 188 F HN 0.600 nan 8.300 nan 0.000 0.595 189 K N 0.800 121.276 120.400 0.127 0.000 2.138 189 K HA 0.307 4.625 4.320 -0.003 0.000 0.251 189 K C -0.810 175.907 176.600 0.195 0.000 1.015 189 K CA -0.724 55.638 56.287 0.125 0.000 0.917 189 K CB 1.125 33.687 32.500 0.104 0.000 1.021 189 K HN 0.878 nan 8.250 nan 0.000 0.485 190 E N -0.058 120.200 120.200 0.098 0.000 2.191 190 E HA 0.315 4.663 4.350 -0.003 0.000 0.274 190 E C -0.349 176.131 176.600 -0.201 0.000 0.948 190 E CA -0.503 55.879 56.400 -0.030 0.000 0.802 190 E CB 1.092 30.846 29.700 0.091 0.000 1.137 190 E HN 0.863 nan 8.360 nan 0.000 0.397 191 G N 4.155 112.686 108.800 -0.449 0.000 2.291 191 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.271 191 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.271 191 G C -0.399 174.383 174.900 -0.197 0.000 1.099 191 G CA 0.284 45.182 45.100 -0.337 0.000 0.919 191 G HN 0.654 nan 8.290 nan 0.000 0.496 192 D N 0.259 120.555 120.400 -0.172 0.000 2.325 192 D HA 0.171 4.809 4.640 -0.003 0.000 0.251 192 D C 1.938 178.199 176.300 -0.066 0.000 1.196 192 D CA -0.261 53.725 54.000 -0.023 0.000 0.866 192 D CB 0.484 41.333 40.800 0.082 0.000 1.101 192 D HN 0.603 nan 8.370 nan 0.000 0.476 193 R N 3.115 123.535 120.500 -0.133 0.000 2.120 193 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 193 R C 1.407 177.518 176.300 -0.316 0.000 1.123 193 R CA 1.199 57.123 56.100 -0.293 0.000 0.975 193 R CB -0.524 29.506 30.300 -0.449 0.000 0.866 193 R HN 0.327 nan 8.270 nan 0.000 0.446 194 F N 1.396 121.311 119.950 -0.059 0.000 2.206 194 F HA 0.060 4.585 4.527 -0.003 0.000 0.298 194 F C 2.216 178.032 175.800 0.026 0.000 1.090 194 F CA 0.794 58.806 58.000 0.019 0.000 1.323 194 F CB -0.236 38.806 39.000 0.070 0.000 1.028 194 F HN -0.120 nan 8.300 nan 0.000 0.492 195 L N -0.571 120.744 121.223 0.153 0.000 2.131 195 L HA -0.157 4.181 4.340 -0.003 0.000 0.206 195 L C 2.439 179.278 176.870 -0.052 0.000 1.087 195 L CA 1.050 55.890 54.840 -0.000 0.000 0.767 195 L CB -0.710 41.371 42.059 0.037 0.000 0.917 195 L HN 0.155 nan 8.230 nan 0.000 0.441 196 Q N -0.211 119.541 119.800 -0.080 0.000 2.030 196 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 196 Q C 2.199 178.154 176.000 -0.076 0.000 0.986 196 Q CA 2.352 58.090 55.803 -0.108 0.000 0.843 196 Q CB -0.412 28.238 28.738 -0.148 0.000 0.904 196 Q HN 0.610 nan 8.270 nan 0.000 0.420 197 T N -1.620 112.893 114.554 -0.069 0.000 2.977 197 T HA 0.006 4.355 4.350 -0.003 0.000 0.271 197 T C 1.599 176.297 174.700 -0.003 0.000 1.105 197 T CA 0.937 63.011 62.100 -0.043 0.000 1.116 197 T CB -0.077 68.761 68.868 -0.050 0.000 0.878 197 T HN 0.260 nan 8.240 nan 0.000 0.509 198 A N 1.281 124.097 122.820 -0.006 0.000 2.307 198 A HA 0.291 4.609 4.320 -0.003 0.000 0.218 198 A C 0.890 178.507 177.584 0.056 0.000 1.228 198 A CA -0.240 51.809 52.037 0.020 0.000 0.857 198 A CB -0.469 18.431 19.000 -0.166 0.000 0.897 198 A HN 0.457 nan 8.150 nan 0.000 0.495 199 N N -1.746 116.961 118.700 0.011 0.000 2.740 199 N HA -0.209 4.529 4.740 -0.003 0.000 0.248 199 N C 0.567 176.085 175.510 0.014 0.000 1.062 199 N CA 0.923 53.975 53.050 0.004 0.000 0.704 199 N CB -1.322 37.178 38.487 0.023 0.000 0.968 199 N HN 0.701 nan 8.380 nan 0.000 0.547 200 A N -1.563 121.256 122.820 -0.001 0.000 2.390 200 A HA 0.298 4.616 4.320 -0.003 0.000 0.232 200 A C 1.367 178.982 177.584 0.052 0.000 1.233 200 A CA 0.333 52.356 52.037 -0.023 0.000 0.907 200 A CB 0.281 19.247 19.000 -0.058 0.000 0.967 200 A HN 0.493 nan 8.150 nan 0.000 0.512 201 C N 0.361 119.673 119.300 0.021 0.000 2.994 201 C HA 0.330 4.788 4.460 -0.003 0.000 0.284 201 C C 0.894 175.905 174.990 0.035 0.000 1.404 201 C CA -0.941 58.122 59.018 0.074 0.000 1.775 201 C CB -1.495 26.160 27.740 -0.141 0.000 2.458 201 C HN 0.447 nan 8.230 nan 0.000 0.593 202 R N 0.651 121.101 120.500 -0.083 0.000 2.640 202 R HA 0.141 4.479 4.340 -0.003 0.000 0.270 202 R C 0.252 176.335 176.300 -0.362 0.000 1.024 202 R CA 0.529 56.400 56.100 -0.382 0.000 1.085 202 R CB 0.026 29.924 30.300 -0.670 0.000 0.963 202 R HN 0.512 nan 8.270 nan 0.000 0.426 203 Y N -2.117 118.203 120.300 0.033 0.000 4.798 203 Y HA -0.279 4.269 4.550 -0.003 0.000 0.237 203 Y C 0.203 176.081 175.900 -0.036 0.000 1.017 203 Y CA 0.487 58.578 58.100 -0.014 0.000 2.010 203 Y CB -2.191 36.241 38.460 -0.046 0.000 1.582 203 Y HN 0.661 nan 8.280 nan 0.000 0.621 204 W N 5.592 126.826 121.300 -0.109 0.000 2.314 204 W HA 0.136 4.795 4.660 -0.002 0.000 0.339 204 W C -1.526 174.971 176.519 -0.036 0.000 1.293 204 W CA -0.156 57.129 57.345 -0.100 0.000 1.288 204 W CB 0.967 30.372 29.460 -0.092 0.000 1.186 204 W HN 0.048 nan 8.180 nan 0.000 0.566 205 P HA 0.041 nan 4.420 nan 0.000 0.254 205 P C -0.068 176.973 177.300 -0.432 0.000 1.620 205 P CA -0.090 62.571 63.100 -0.731 0.000 1.050 205 P CB -0.004 31.356 31.700 -0.567 0.000 1.539 206 T N 0.892 115.302 114.554 -0.241 0.000 2.829 206 T HA 0.301 4.649 4.350 -0.003 0.000 0.293 206 T C 1.473 176.058 174.700 -0.192 0.000 0.970 206 T CA 1.537 63.547 62.100 -0.151 0.000 1.168 206 T CB -0.049 68.787 68.868 -0.052 0.000 0.911 206 T HN 0.424 nan 8.240 nan 0.000 0.535 207 G N 3.149 111.905 108.800 -0.072 0.000 2.179 207 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 207 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 207 G C 0.208 175.115 174.900 0.012 0.000 0.977 207 G CA -0.165 44.945 45.100 0.017 0.000 0.641 207 G HN 0.638 nan 8.290 nan 0.000 0.533 208 R N 0.169 120.598 120.500 -0.118 0.000 2.536 208 R HA 0.771 5.109 4.340 -0.003 0.000 0.279 208 R C 0.748 177.105 176.300 0.095 0.000 1.001 208 R CA 0.755 56.798 56.100 -0.094 0.000 1.027 208 R CB 1.642 31.647 30.300 -0.493 0.000 1.096 208 R HN 1.070 nan 8.270 nan 0.000 0.502 209 G N 0.299 109.267 108.800 0.280 0.000 2.322 209 G HA2 0.367 4.325 3.960 -0.003 0.000 0.295 209 G HA3 0.367 4.325 3.960 -0.003 0.000 0.295 209 G C -1.847 173.220 174.900 0.278 0.000 1.369 209 G CA -0.685 44.501 45.100 0.143 0.000 0.821 209 G HN 0.531 nan 8.290 nan 0.000 0.536 210 I N -0.212 120.389 120.570 0.052 0.000 2.569 210 I HA 0.747 4.915 4.170 -0.003 0.000 0.290 210 I C -1.694 174.594 176.117 0.285 0.000 1.088 210 I CA -1.220 60.246 61.300 0.278 0.000 1.047 210 I CB 1.851 39.967 38.000 0.194 0.000 1.237 210 I HN 0.549 nan 8.210 nan 0.000 0.421 211 F N 7.870 127.978 119.950 0.264 0.000 2.443 211 F HA 0.683 5.208 4.527 -0.003 0.000 0.335 211 F C -0.858 174.980 175.800 0.064 0.000 1.104 211 F CA 0.068 58.153 58.000 0.142 0.000 1.013 211 F CB 0.840 39.944 39.000 0.173 0.000 1.136 211 F HN 0.612 nan 8.300 nan 0.000 0.470 212 H N 2.201 120.917 119.070 -0.592 0.000 3.079 212 H HA 0.367 4.921 4.556 -0.003 0.000 0.356 212 H C -1.480 173.581 175.328 -0.444 0.000 1.221 212 H CA -1.460 54.342 56.048 -0.410 0.000 1.185 212 H CB 0.166 29.797 29.762 -0.218 0.000 1.882 212 H HN 0.551 nan 8.280 nan 0.000 0.543 213 N N 1.201 119.896 118.700 -0.007 0.000 2.399 213 N HA 0.001 4.739 4.740 -0.003 0.000 0.250 213 N C -0.006 175.577 175.510 0.122 0.000 1.272 213 N CA -0.065 53.013 53.050 0.048 0.000 0.928 213 N CB 0.444 39.040 38.487 0.182 0.000 1.158 213 N HN 0.721 nan 8.380 nan 0.000 0.463 214 D N 0.097 120.537 120.400 0.067 0.000 2.158 214 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 214 D C 1.553 177.856 176.300 0.005 0.000 0.995 214 D CA 1.973 56.012 54.000 0.065 0.000 0.846 214 D CB -0.505 40.315 40.800 0.033 0.000 0.941 214 D HN 0.751 nan 8.370 nan 0.000 0.456 215 A N 0.223 123.042 122.820 -0.001 0.000 2.066 215 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 215 A C 0.824 178.327 177.584 -0.135 0.000 1.157 215 A CA 0.665 52.680 52.037 -0.036 0.000 0.670 215 A CB -0.138 18.867 19.000 0.010 0.000 0.804 215 A HN 0.186 nan 8.150 nan 0.000 0.453 216 K N -1.198 119.082 120.400 -0.199 0.000 3.167 216 K HA -0.151 4.167 4.320 -0.003 0.000 0.272 216 K C 0.678 177.157 176.600 -0.201 0.000 1.137 216 K CA 1.032 57.031 56.287 -0.481 0.000 0.800 216 K CB -2.542 29.247 32.500 -1.185 0.000 1.253 216 K HN 0.812 nan 8.250 nan 0.000 0.497 217 T N -2.695 111.860 114.554 0.002 0.000 3.015 217 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 217 T C 0.197 175.016 174.700 0.198 0.000 1.057 217 T CA -0.077 62.086 62.100 0.105 0.000 1.066 217 T CB 0.059 68.988 68.868 0.101 0.000 0.959 217 T HN 0.238 nan 8.240 nan 0.000 0.488 218 F N 2.172 122.149 119.950 0.045 0.000 2.507 218 F HA 0.733 5.257 4.527 -0.004 0.000 0.328 218 F C -2.108 173.788 175.800 0.160 0.000 1.136 218 F CA -2.464 55.590 58.000 0.091 0.000 0.930 218 F CB 1.219 40.284 39.000 0.109 0.000 1.166 218 F HN -0.089 nan 8.300 nan 0.000 0.436 219 L N 5.839 126.808 121.223 -0.423 0.000 2.376 219 L HA 0.806 5.144 4.340 -0.003 0.000 0.258 219 L C -1.156 175.527 176.870 -0.312 0.000 1.013 219 L CA -1.075 53.586 54.840 -0.299 0.000 0.822 219 L CB 2.129 44.194 42.059 0.011 0.000 1.388 219 L HN 0.351 nan 8.230 nan 0.000 0.413 220 V N 0.051 119.959 119.914 -0.009 0.000 2.524 220 V HA 0.400 4.518 4.120 -0.003 0.000 0.297 220 V C -1.247 175.102 176.094 0.427 0.000 1.035 220 V CA -0.502 61.861 62.300 0.105 0.000 0.867 220 V CB 1.716 33.577 31.823 0.063 0.000 1.004 220 V HN 0.562 nan 8.190 nan 0.000 0.426 221 W N 3.908 125.356 121.300 0.247 0.000 2.287 221 W HA 0.569 5.227 4.660 -0.004 0.000 0.313 221 W C -0.184 176.514 176.519 0.298 0.000 1.267 221 W CA -0.971 56.607 57.345 0.389 0.000 1.201 221 W CB 1.216 30.933 29.460 0.429 0.000 1.196 221 W HN 0.270 nan 8.180 nan 0.000 0.536 222 V N 5.657 125.907 119.914 0.560 0.000 2.357 222 V HA 0.182 4.300 4.120 -0.003 0.000 0.284 222 V C 0.195 176.411 176.094 0.204 0.000 1.018 222 V CA -1.047 61.460 62.300 0.345 0.000 0.841 222 V CB 0.963 32.999 31.823 0.355 0.000 0.991 222 V HN 0.661 nan 8.190 nan 0.000 0.437 223 N N 2.699 121.494 118.700 0.158 0.000 2.754 223 N HA -0.165 4.573 4.740 -0.003 0.000 0.248 223 N C 0.684 176.178 175.510 -0.026 0.000 1.093 223 N CA 1.378 54.507 53.050 0.133 0.000 0.699 223 N CB -0.376 38.234 38.487 0.206 0.000 1.016 223 N HN 0.922 nan 8.380 nan 0.000 0.552 224 E N 0.775 120.884 120.200 -0.152 0.000 3.268 224 E HA 0.076 4.424 4.350 -0.003 0.000 0.447 224 E C 1.206 177.820 176.600 0.022 0.000 0.300 224 E CA -0.140 56.074 56.400 -0.310 0.000 2.603 224 E CB 0.207 29.460 29.700 -0.745 0.000 2.252 224 E HN 0.324 nan 8.360 nan 0.000 0.437 225 E N -0.098 120.158 120.200 0.095 0.000 2.077 225 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 225 E C -0.188 176.528 176.600 0.193 0.000 0.989 225 E CA 1.024 57.548 56.400 0.206 0.000 0.800 225 E CB 0.213 30.090 29.700 0.294 0.000 0.746 225 E HN 0.199 nan 8.360 nan 0.000 0.452 226 D N -2.270 118.244 120.400 0.189 0.000 2.423 226 D HA 0.149 4.787 4.640 -0.003 0.000 0.235 226 D C 0.520 176.947 176.300 0.211 0.000 1.011 226 D CA -0.466 53.623 54.000 0.148 0.000 0.963 226 D CB 0.954 41.825 40.800 0.118 0.000 1.349 226 D HN 0.202 nan 8.370 nan 0.000 0.508 227 H N -0.303 118.856 119.070 0.148 0.000 2.353 227 H HA -0.091 4.464 4.556 -0.003 0.000 0.298 227 H C 0.022 175.418 175.328 0.114 0.000 1.103 227 H CA 0.786 56.899 56.048 0.108 0.000 1.293 227 H CB 0.251 30.076 29.762 0.106 0.000 1.372 227 H HN 0.022 nan 8.280 nan 0.000 0.501 228 L N -0.071 121.280 121.223 0.214 0.000 2.434 228 L HA 0.412 4.750 4.340 -0.003 0.000 0.260 228 L C -0.611 176.318 176.870 0.097 0.000 0.983 228 L CA -0.661 54.270 54.840 0.153 0.000 0.820 228 L CB 2.377 44.483 42.059 0.078 0.000 1.361 228 L HN -0.005 nan 8.230 nan 0.000 0.410 229 R N 2.920 123.497 120.500 0.129 0.000 2.473 229 R HA 0.575 4.914 4.340 -0.003 0.000 0.303 229 R C -1.246 175.010 176.300 -0.073 0.000 1.002 229 R CA -0.409 55.695 56.100 0.007 0.000 0.884 229 R CB 1.591 31.895 30.300 0.008 0.000 1.173 229 R HN 0.565 nan 8.270 nan 0.000 0.464 230 I N 5.280 125.810 120.570 -0.067 0.000 2.312 230 I HA 0.386 4.554 4.170 -0.003 0.000 0.291 230 I C 0.314 176.410 176.117 -0.035 0.000 1.031 230 I CA -0.318 60.981 61.300 -0.002 0.000 1.293 230 I CB 0.803 38.842 38.000 0.066 0.000 1.403 230 I HN 0.324 nan 8.210 nan 0.000 0.484 231 I N 4.949 125.490 120.570 -0.049 0.000 2.569 231 I HA 0.410 4.578 4.170 -0.003 0.000 0.296 231 I C -0.100 176.084 176.117 0.112 0.000 1.028 231 I CA -0.447 60.824 61.300 -0.049 0.000 1.082 231 I CB 2.152 40.030 38.000 -0.203 0.000 1.264 231 I HN 0.454 nan 8.210 nan 0.000 0.429 232 S N 7.537 123.294 115.700 0.094 0.000 2.594 232 S HA 0.876 5.345 4.470 -0.003 0.000 0.296 232 S C -0.771 173.884 174.600 0.090 0.000 1.124 232 S CA -0.608 57.670 58.200 0.131 0.000 1.011 232 S CB 0.826 64.079 63.200 0.088 0.000 1.016 232 S HN 0.650 nan 8.310 nan 0.000 0.485 233 M N 3.207 122.873 119.600 0.109 0.000 2.682 233 M HA 0.637 5.115 4.480 -0.003 0.000 0.272 233 M C -2.038 174.327 176.300 0.109 0.000 1.232 233 M CA -0.824 54.531 55.300 0.092 0.000 0.849 233 M CB 1.924 34.576 32.600 0.088 0.000 1.695 233 M HN 0.689 nan 8.290 nan 0.000 0.481 234 Q N -0.051 119.797 119.800 0.080 0.000 2.848 234 Q HA 0.480 4.818 4.340 -0.003 0.000 0.288 234 Q C -1.854 174.177 176.000 0.052 0.000 0.907 234 Q CA -1.345 54.508 55.803 0.083 0.000 0.792 234 Q CB 1.421 30.202 28.738 0.072 0.000 1.534 234 Q HN 0.646 nan 8.270 nan 0.000 0.419 235 K N 0.587 121.020 120.400 0.054 0.000 2.276 235 K HA 0.561 4.879 4.320 -0.003 0.000 0.259 235 K C 0.707 177.329 176.600 0.036 0.000 1.001 235 K CA 1.370 57.680 56.287 0.039 0.000 0.927 235 K CB 0.363 32.889 32.500 0.043 0.000 0.969 235 K HN 0.995 nan 8.250 nan 0.000 0.490 236 G N -0.123 108.697 108.800 0.034 0.000 2.698 236 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.225 236 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.225 236 G C 0.224 175.147 174.900 0.038 0.000 1.345 236 G CA -0.350 44.771 45.100 0.035 0.000 0.871 236 G HN 0.722 nan 8.290 nan 0.000 0.540 237 G N -0.857 107.966 108.800 0.038 0.000 4.331 237 G HA2 0.444 4.402 3.960 -0.003 0.000 0.299 237 G HA3 0.444 4.402 3.960 -0.003 0.000 0.299 237 G C -0.014 174.906 174.900 0.032 0.000 1.158 237 G CA 0.875 45.998 45.100 0.037 0.000 0.916 237 G HN 0.722 nan 8.290 nan 0.000 0.553 238 D N 1.339 121.760 120.400 0.035 0.000 2.551 238 D HA 0.056 4.694 4.640 -0.003 0.000 0.223 238 D C 1.672 177.998 176.300 0.044 0.000 1.144 238 D CA -0.578 53.443 54.000 0.036 0.000 1.025 238 D CB 0.600 41.421 40.800 0.036 0.000 1.085 238 D HN 0.092 nan 8.370 nan 0.000 0.506 239 L N 3.962 125.207 121.223 0.037 0.000 2.083 239 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 239 L C 2.105 179.021 176.870 0.078 0.000 1.083 239 L CA 1.766 56.634 54.840 0.046 0.000 0.752 239 L CB -0.400 41.663 42.059 0.007 0.000 0.899 239 L HN 0.253 nan 8.230 nan 0.000 0.433 240 K N -1.405 119.032 120.400 0.061 0.000 2.032 240 K HA -0.179 4.139 4.320 -0.003 0.000 0.209 240 K C 1.868 178.529 176.600 0.103 0.000 1.048 240 K CA 2.051 58.389 56.287 0.085 0.000 0.927 240 K CB -0.202 32.333 32.500 0.058 0.000 0.712 240 K HN 0.402 nan 8.250 nan 0.000 0.441 241 T N 0.610 115.206 114.554 0.070 0.000 2.777 241 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 241 T C 1.874 176.608 174.700 0.056 0.000 1.040 241 T CA 1.294 63.425 62.100 0.052 0.000 1.141 241 T CB -0.108 68.784 68.868 0.039 0.000 0.868 241 T HN -0.006 nan 8.240 nan 0.000 0.444 242 V N 0.442 120.402 119.914 0.076 0.000 2.295 242 V HA -0.186 3.932 4.120 -0.003 0.000 0.246 242 V C 2.032 178.180 176.094 0.091 0.000 1.049 242 V CA 1.689 64.036 62.300 0.079 0.000 1.024 242 V CB -0.690 31.186 31.823 0.088 0.000 0.648 242 V HN 0.479 nan 8.190 nan 0.000 0.447 243 Y N 1.322 121.618 120.300 -0.007 0.000 2.145 243 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 243 Y C 2.586 178.432 175.900 -0.091 0.000 1.145 243 Y CA 2.319 60.407 58.100 -0.021 0.000 1.148 243 Y CB -0.229 38.245 38.460 0.024 0.000 0.981 243 Y HN 0.153 nan 8.280 nan 0.000 0.507 244 K N 0.828 121.250 120.400 0.036 0.000 2.063 244 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 244 K C 2.364 178.840 176.600 -0.206 0.000 1.048 244 K CA 1.874 58.104 56.287 -0.096 0.000 0.928 244 K CB -0.468 32.026 32.500 -0.010 0.000 0.713 244 K HN 0.322 nan 8.250 nan 0.000 0.442 245 R N -0.114 120.302 120.500 -0.140 0.000 2.081 245 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 245 R C 2.232 178.381 176.300 -0.252 0.000 1.131 245 R CA 1.562 57.564 56.100 -0.164 0.000 0.960 245 R CB -0.440 29.817 30.300 -0.072 0.000 0.856 245 R HN 0.284 nan 8.270 nan 0.000 0.436 246 L N 0.668 121.740 121.223 -0.253 0.000 1.994 246 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 246 L C 2.179 178.722 176.870 -0.545 0.000 1.071 246 L CA 1.599 56.258 54.840 -0.301 0.000 0.745 246 L CB -0.518 41.376 42.059 -0.274 0.000 0.892 246 L HN 0.002 nan 8.230 nan 0.000 0.431 247 V N -0.444 118.952 119.914 -0.864 0.000 2.282 247 V HA -0.372 3.746 4.120 -0.003 0.000 0.249 247 V C 2.495 178.151 176.094 -0.728 0.000 1.057 247 V CA 2.396 63.926 62.300 -1.284 0.000 1.032 247 V CB -1.302 29.746 31.823 -1.291 0.000 0.645 247 V HN 0.597 nan 8.190 nan 0.000 0.447 248 T N 0.329 114.597 114.554 -0.478 0.000 2.684 248 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 248 T C 2.061 176.587 174.700 -0.290 0.000 1.036 248 T CA 1.832 63.741 62.100 -0.317 0.000 1.148 248 T CB -0.520 68.193 68.868 -0.259 0.000 0.863 248 T HN 0.601 nan 8.240 nan 0.000 0.436 249 A N 0.922 123.530 122.820 -0.354 0.000 1.877 249 A HA -0.061 4.257 4.320 -0.003 0.000 0.216 249 A C 2.622 180.125 177.584 -0.135 0.000 1.186 249 A CA 1.557 53.386 52.037 -0.345 0.000 0.620 249 A CB -1.079 17.601 19.000 -0.534 0.000 0.822 249 A HN 0.350 nan 8.150 nan 0.000 0.443 250 V N 0.623 120.462 119.914 -0.125 0.000 2.295 250 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 250 V C 2.235 178.385 176.094 0.092 0.000 1.049 250 V CA 2.337 64.649 62.300 0.020 0.000 1.024 250 V CB -0.908 30.962 31.823 0.079 0.000 0.648 250 V HN 0.486 nan 8.190 nan 0.000 0.447 251 D N 0.006 120.423 120.400 0.029 0.000 2.123 251 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 251 D C 2.059 178.395 176.300 0.059 0.000 0.992 251 D CA 1.852 55.907 54.000 0.092 0.000 0.833 251 D CB -0.419 40.395 40.800 0.022 0.000 0.954 251 D HN 0.520 nan 8.370 nan 0.000 0.455 252 N N 0.001 118.700 118.700 -0.003 0.000 2.106 252 N HA -0.052 4.686 4.740 -0.003 0.000 0.188 252 N C 1.853 177.379 175.510 0.026 0.000 1.029 252 N CA 0.744 53.790 53.050 -0.007 0.000 0.848 252 N CB -0.064 38.389 38.487 -0.056 0.000 1.007 252 N HN 0.087 nan 8.380 nan 0.000 0.423 253 I N 0.578 121.185 120.570 0.063 0.000 2.286 253 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 253 I C 1.808 178.013 176.117 0.147 0.000 1.115 253 I CA 1.091 62.463 61.300 0.120 0.000 1.392 253 I CB -0.306 37.820 38.000 0.209 0.000 1.065 253 I HN 0.299 nan 8.210 nan 0.000 0.418 254 E N 0.595 120.921 120.200 0.211 0.000 2.204 254 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 254 E C 2.195 178.819 176.600 0.041 0.000 0.989 254 E CA 1.485 57.999 56.400 0.189 0.000 0.824 254 E CB -0.057 29.820 29.700 0.294 0.000 0.756 254 E HN 0.534 nan 8.360 nan 0.000 0.477 255 S N 0.511 116.235 115.700 0.040 0.000 2.515 255 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 255 S C 1.592 176.175 174.600 -0.028 0.000 0.987 255 S CA 0.598 58.804 58.200 0.010 0.000 0.936 255 S CB 0.086 63.296 63.200 0.016 0.000 0.766 255 S HN 0.126 nan 8.310 nan 0.000 0.528 256 K N -0.084 120.284 120.400 -0.053 0.000 2.329 256 K HA 0.405 4.724 4.320 -0.003 0.000 0.198 256 K C -0.065 176.447 176.600 -0.146 0.000 1.085 256 K CA 0.193 56.434 56.287 -0.077 0.000 0.961 256 K CB 0.279 32.745 32.500 -0.056 0.000 0.971 256 K HN 0.267 nan 8.250 nan 0.000 0.502 257 L N 3.709 124.771 121.223 -0.267 0.000 2.322 257 L HA 0.366 4.704 4.340 -0.003 0.000 0.281 257 L C -2.477 173.944 176.870 -0.748 0.000 1.014 257 L CA -2.330 52.218 54.840 -0.486 0.000 0.815 257 L CB 1.725 43.436 42.059 -0.580 0.000 1.247 257 L HN -0.103 nan 8.230 nan 0.000 0.421 258 P HA 0.185 nan 4.420 nan 0.000 0.281 258 P C -1.158 176.002 177.300 -0.234 0.000 1.286 258 P CA -0.045 62.896 63.100 -0.265 0.000 0.772 258 P CB 0.341 31.987 31.700 -0.090 0.000 0.862 259 F N 0.358 120.420 119.950 0.187 0.000 2.458 259 F HA 0.269 4.795 4.527 -0.001 0.000 0.330 259 F C 1.149 177.125 175.800 0.294 0.000 1.082 259 F CA -0.945 57.205 58.000 0.248 0.000 0.995 259 F CB 1.172 40.334 39.000 0.270 0.000 1.170 259 F HN 0.149 nan 8.300 nan 0.000 0.478 260 S N 2.345 118.347 115.700 0.504 0.000 2.488 260 S HA 0.096 4.564 4.470 -0.003 0.000 0.278 260 S C -0.492 174.333 174.600 0.375 0.000 1.259 260 S CA -0.155 58.257 58.200 0.354 0.000 1.061 260 S CB -0.421 62.940 63.200 0.268 0.000 0.910 260 S HN 0.518 nan 8.310 nan 0.000 0.491 261 H N 2.153 121.298 119.070 0.124 0.000 2.600 261 H HA 0.402 4.956 4.556 -0.003 0.000 0.357 261 H C -1.374 173.923 175.328 -0.050 0.000 1.106 261 H CA -0.615 55.376 56.048 -0.095 0.000 1.193 261 H CB 1.665 31.239 29.762 -0.313 0.000 1.594 261 H HN 0.606 nan 8.280 nan 0.000 0.526 262 D N 2.141 122.257 120.400 -0.474 0.000 2.248 262 D HA 0.059 4.697 4.640 -0.003 0.000 0.246 262 D C 0.731 176.857 176.300 -0.290 0.000 1.027 262 D CA -0.488 53.381 54.000 -0.220 0.000 0.853 262 D CB 1.627 42.390 40.800 -0.062 0.000 1.243 262 D HN 0.554 nan 8.370 nan 0.000 0.462 263 D N 1.748 122.088 120.400 -0.101 0.000 2.182 263 D HA -0.168 4.470 4.640 -0.003 0.000 0.201 263 D C 1.542 177.775 176.300 -0.111 0.000 0.986 263 D CA 1.313 55.278 54.000 -0.059 0.000 0.847 263 D CB 0.323 41.101 40.800 -0.037 0.000 0.942 263 D HN 0.398 nan 8.370 nan 0.000 0.467 264 R N -1.673 118.695 120.500 -0.219 0.000 2.142 264 R HA 0.071 4.409 4.340 -0.003 0.000 0.204 264 R C 1.192 177.329 176.300 -0.272 0.000 1.059 264 R CA 0.215 56.137 56.100 -0.296 0.000 1.055 264 R CB -0.065 29.902 30.300 -0.554 0.000 0.976 264 R HN 0.083 nan 8.270 nan 0.000 0.483 265 F N 0.990 120.867 119.950 -0.121 0.000 2.765 265 F HA 0.374 4.899 4.527 -0.004 0.000 0.302 265 F C 1.438 176.963 175.800 -0.457 0.000 1.111 265 F CA 0.471 58.292 58.000 -0.297 0.000 1.359 265 F CB 0.253 39.009 39.000 -0.407 0.000 1.097 265 F HN 0.329 nan 8.300 nan 0.000 0.577 266 G N 0.597 109.166 108.800 -0.384 0.000 2.547 266 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.271 266 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.271 266 G C -0.227 174.215 174.900 -0.764 0.000 1.209 266 G CA -0.502 44.166 45.100 -0.720 0.000 0.959 266 G HN 0.037 nan 8.290 nan 0.000 0.563 267 F N 1.347 121.133 119.950 -0.272 0.000 2.504 267 F HA 0.482 5.007 4.527 -0.004 0.000 0.369 267 F C 1.379 177.127 175.800 -0.087 0.000 1.082 267 F CA -0.113 57.846 58.000 -0.070 0.000 1.216 267 F CB 0.522 39.533 39.000 0.018 0.000 1.108 267 F HN 0.356 nan 8.300 nan 0.000 0.554 268 L N 3.597 124.937 121.223 0.195 0.000 2.397 268 L HA 0.439 4.777 4.340 -0.003 0.000 0.271 268 L C 0.419 177.440 176.870 0.252 0.000 1.148 268 L CA -0.309 54.660 54.840 0.214 0.000 0.825 268 L CB 0.852 43.136 42.059 0.375 0.000 1.117 268 L HN 0.755 nan 8.230 nan 0.000 0.456 269 T N -1.867 112.758 114.554 0.119 0.000 2.865 269 T HA 0.306 4.654 4.350 -0.003 0.000 0.294 269 T C 0.422 174.870 174.700 -0.421 0.000 1.119 269 T CA -0.644 61.444 62.100 -0.021 0.000 1.007 269 T CB 1.284 70.148 68.868 -0.008 0.000 1.225 269 T HN 0.320 nan 8.240 nan 0.000 0.515 270 F N 0.751 120.337 119.950 -0.607 0.000 2.146 270 F HA 0.226 4.751 4.527 -0.003 0.000 0.298 270 F C 1.250 176.922 175.800 -0.214 0.000 1.096 270 F CA -0.607 56.972 58.000 -0.702 0.000 1.275 270 F CB -0.433 38.420 39.000 -0.246 0.000 1.008 270 F HN 0.791 nan 8.300 nan 0.000 0.480 271 C N 3.496 122.719 119.300 -0.129 0.000 2.350 271 C HA 0.396 4.854 4.460 -0.003 0.000 0.348 271 C C -0.867 174.046 174.990 -0.129 0.000 1.260 271 C CA -1.884 56.997 59.018 -0.228 0.000 1.966 271 C CB 0.896 28.501 27.740 -0.225 0.000 2.380 271 C HN 0.308 nan 8.230 nan 0.000 0.535 272 P HA -0.114 nan 4.420 nan 0.000 0.225 272 P C 1.257 178.503 177.300 -0.089 0.000 1.148 272 P CA 2.151 65.241 63.100 -0.016 0.000 0.779 272 P CB -0.278 31.508 31.700 0.144 0.000 0.780 273 T N -4.468 109.899 114.554 -0.311 0.000 3.055 273 T HA 0.029 4.377 4.350 -0.003 0.000 0.265 273 T C 1.376 176.051 174.700 -0.042 0.000 1.111 273 T CA 0.645 62.434 62.100 -0.518 0.000 1.118 273 T CB -0.750 67.524 68.868 -0.990 0.000 0.909 273 T HN -0.008 nan 8.240 nan 0.000 0.501 274 N N 0.760 119.439 118.700 -0.034 0.000 2.214 274 N HA 0.347 5.085 4.740 -0.003 0.000 0.214 274 N C 0.176 175.669 175.510 -0.027 0.000 1.132 274 N CA -0.101 52.957 53.050 0.015 0.000 0.856 274 N CB 0.287 38.781 38.487 0.012 0.000 1.020 274 N HN 0.455 nan 8.380 nan 0.000 0.509 275 L N -0.613 120.552 121.223 -0.096 0.000 2.470 275 L HA 0.264 4.602 4.340 -0.003 0.000 0.243 275 L C 1.841 178.510 176.870 -0.334 0.000 1.227 275 L CA 0.365 55.061 54.840 -0.240 0.000 0.824 275 L CB -0.039 41.782 42.059 -0.396 0.000 1.175 275 L HN 0.247 nan 8.230 nan 0.000 0.503 276 G N 0.147 108.643 108.800 -0.506 0.000 2.889 276 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.308 276 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.308 276 G C 0.895 175.497 174.900 -0.498 0.000 1.248 276 G CA 0.840 45.288 45.100 -1.087 0.000 0.982 276 G HN 0.795 nan 8.290 nan 0.000 0.571 277 T N -1.357 113.104 114.554 -0.155 0.000 3.014 277 T HA 0.219 4.567 4.350 -0.003 0.000 0.263 277 T C 2.194 176.935 174.700 0.069 0.000 1.078 277 T CA 2.792 64.958 62.100 0.110 0.000 1.135 277 T CB -0.732 68.239 68.868 0.172 0.000 0.895 277 T HN 2.789 nan 8.240 nan 0.000 0.480 278 T N -1.072 113.496 114.554 0.024 0.000 6.387 278 T HA -0.304 4.044 4.350 -0.003 0.000 0.290 278 T C -0.018 174.717 174.700 0.057 0.000 1.901 278 T CA 1.155 63.271 62.100 0.027 0.000 3.035 278 T CB -2.753 66.113 68.868 -0.003 0.000 1.917 278 T HN 0.765 nan 8.240 nan 0.000 1.121 279 M N 1.005 120.662 119.600 0.095 0.000 2.188 279 M HA 0.541 5.019 4.480 -0.003 0.000 0.357 279 M C 0.113 176.484 176.300 0.118 0.000 1.204 279 M CA -0.737 54.637 55.300 0.124 0.000 1.095 279 M CB 0.935 33.646 32.600 0.186 0.000 1.604 279 M HN 0.373 nan 8.290 nan 0.000 0.464 280 R N 4.069 124.629 120.500 0.100 0.000 2.472 280 R HA 0.590 4.928 4.340 -0.003 0.000 0.294 280 R C -1.708 174.641 176.300 0.082 0.000 1.243 280 R CA -0.294 55.859 56.100 0.088 0.000 1.023 280 R CB 1.205 31.548 30.300 0.073 0.000 1.157 280 R HN 0.824 nan 8.270 nan 0.000 0.530 281 A N 2.725 125.599 122.820 0.089 0.000 2.276 281 A HA 0.554 4.872 4.320 -0.003 0.000 0.300 281 A C -0.365 177.252 177.584 0.055 0.000 1.235 281 A CA -0.326 51.760 52.037 0.082 0.000 0.867 281 A CB 0.796 19.848 19.000 0.086 0.000 1.137 281 A HN 0.784 nan 8.150 nan 0.000 0.527 282 S N 0.842 116.571 115.700 0.049 0.000 2.697 282 S HA 0.848 5.316 4.470 -0.003 0.000 0.289 282 S C -0.571 174.056 174.600 0.045 0.000 1.149 282 S CA -0.063 58.166 58.200 0.049 0.000 0.850 282 S CB 1.357 64.596 63.200 0.065 0.000 1.151 282 S HN 2.003 nan 8.310 nan 0.000 0.491 283 V N -1.514 118.443 119.914 0.071 0.000 2.971 283 V HA 0.608 4.726 4.120 -0.003 0.000 0.309 283 V C -1.181 175.024 176.094 0.186 0.000 1.130 283 V CA -0.763 61.587 62.300 0.084 0.000 0.964 283 V CB 1.431 33.290 31.823 0.060 0.000 1.029 283 V HN 1.091 nan 8.190 nan 0.000 0.427 284 H N 3.432 122.495 119.070 -0.011 0.000 2.594 284 H HA 0.708 5.262 4.556 -0.003 0.000 0.304 284 H C -0.787 174.555 175.328 0.023 0.000 1.068 284 H CA -0.288 55.746 56.048 -0.023 0.000 1.308 284 H CB 1.820 31.528 29.762 -0.090 0.000 1.409 284 H HN 0.760 nan 8.280 nan 0.000 0.460 285 I N 2.862 123.510 120.570 0.130 0.000 2.865 285 I HA 0.215 4.383 4.170 -0.003 0.000 0.302 285 I C -1.198 175.021 176.117 0.169 0.000 1.140 285 I CA -0.739 60.645 61.300 0.141 0.000 1.021 285 I CB 2.542 40.612 38.000 0.117 0.000 1.233 285 I HN 0.570 nan 8.210 nan 0.000 0.427 286 Q N 6.875 126.794 119.800 0.199 0.000 2.322 286 Q HA 0.578 4.917 4.340 -0.003 0.000 0.265 286 Q C -1.417 174.753 176.000 0.284 0.000 0.985 286 Q CA -0.521 55.413 55.803 0.220 0.000 0.849 286 Q CB 2.334 31.166 28.738 0.155 0.000 1.274 286 Q HN 0.523 nan 8.270 nan 0.000 0.449 287 L N 4.561 125.914 121.223 0.217 0.000 2.475 287 L HA 0.257 4.595 4.340 -0.003 0.000 0.253 287 L C -1.768 175.169 176.870 0.111 0.000 1.483 287 L CA -1.361 53.555 54.840 0.127 0.000 0.869 287 L CB 1.193 43.241 42.059 -0.018 0.000 1.086 287 L HN 0.444 nan 8.230 nan 0.000 0.514 288 P HA -0.229 nan 4.420 nan 0.000 0.216 288 P C 1.050 178.392 177.300 0.070 0.000 1.154 288 P CA 1.587 64.754 63.100 0.112 0.000 0.865 288 P CB 0.459 32.223 31.700 0.108 0.000 0.789 289 K N -0.395 120.040 120.400 0.057 0.000 2.007 289 K HA 0.006 4.324 4.320 -0.003 0.000 0.206 289 K C 2.445 179.044 176.600 -0.000 0.000 1.047 289 K CA 1.033 57.337 56.287 0.028 0.000 0.937 289 K CB -0.560 31.956 32.500 0.025 0.000 0.718 289 K HN 0.144 nan 8.250 nan 0.000 0.438 290 L N 0.510 121.718 121.223 -0.024 0.000 2.201 290 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 290 L C 2.442 179.262 176.870 -0.084 0.000 1.105 290 L CA 0.768 55.573 54.840 -0.058 0.000 0.775 290 L CB -0.441 41.566 42.059 -0.086 0.000 0.913 290 L HN 0.205 nan 8.230 nan 0.000 0.440 291 A N -0.015 122.759 122.820 -0.077 0.000 2.072 291 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 291 A C 2.218 179.797 177.584 -0.008 0.000 1.156 291 A CA 1.078 53.049 52.037 -0.111 0.000 0.701 291 A CB -0.207 18.778 19.000 -0.026 0.000 0.816 291 A HN 0.219 nan 8.150 nan 0.000 0.458 292 K N 0.788 121.199 120.400 0.017 0.000 2.097 292 K HA -0.220 4.098 4.320 -0.003 0.000 0.214 292 K C 0.171 176.782 176.600 0.019 0.000 1.052 292 K CA 2.004 58.308 56.287 0.028 0.000 0.932 292 K CB -0.149 32.363 32.500 0.020 0.000 0.716 292 K HN 0.372 nan 8.250 nan 0.000 0.455 293 D N -0.675 119.724 120.400 -0.002 0.000 2.458 293 D HA 0.119 4.757 4.640 -0.003 0.000 0.258 293 D C 0.377 176.662 176.300 -0.024 0.000 1.134 293 D CA -0.254 53.743 54.000 -0.005 0.000 0.915 293 D CB 0.423 41.218 40.800 -0.009 0.000 1.028 293 D HN 0.220 nan 8.370 nan 0.000 0.508 294 R N 2.638 123.127 120.500 -0.018 0.000 2.204 294 R HA -0.210 4.128 4.340 -0.003 0.000 0.253 294 R C 1.372 177.641 176.300 -0.051 0.000 1.172 294 R CA 1.573 57.643 56.100 -0.050 0.000 0.994 294 R CB 0.234 30.537 30.300 0.005 0.000 0.874 294 R HN 0.295 nan 8.270 nan 0.000 0.462 295 K N -0.202 120.181 120.400 -0.028 0.000 2.032 295 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 295 K C 2.063 178.641 176.600 -0.037 0.000 1.048 295 K CA 1.917 58.188 56.287 -0.026 0.000 0.927 295 K CB -0.266 32.224 32.500 -0.017 0.000 0.712 295 K HN 0.248 nan 8.250 nan 0.000 0.441 296 V N -0.231 119.659 119.914 -0.039 0.000 2.515 296 V HA -0.149 3.969 4.120 -0.003 0.000 0.250 296 V C 2.082 178.143 176.094 -0.057 0.000 1.058 296 V CA 1.157 63.433 62.300 -0.040 0.000 1.064 296 V CB -0.604 31.198 31.823 -0.034 0.000 0.675 296 V HN 0.142 nan 8.190 nan 0.000 0.461 297 L N 1.192 122.360 121.223 -0.090 0.000 2.017 297 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 297 L C 2.629 179.435 176.870 -0.106 0.000 1.073 297 L CA 2.305 57.062 54.840 -0.139 0.000 0.745 297 L CB -0.834 41.063 42.059 -0.269 0.000 0.894 297 L HN 0.412 nan 8.230 nan 0.000 0.432 298 E N -0.810 119.336 120.200 -0.090 0.000 2.152 298 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 298 E C 1.626 178.203 176.600 -0.037 0.000 0.983 298 E CA 1.049 57.414 56.400 -0.059 0.000 0.818 298 E CB -0.083 29.591 29.700 -0.044 0.000 0.758 298 E HN 0.574 nan 8.360 nan 0.000 0.467 299 D N 0.683 121.061 120.400 -0.037 0.000 2.149 299 D HA -0.067 4.571 4.640 -0.003 0.000 0.201 299 D C 1.962 178.246 176.300 -0.025 0.000 0.972 299 D CA 0.678 54.658 54.000 -0.033 0.000 0.835 299 D CB -0.011 40.770 40.800 -0.033 0.000 0.966 299 D HN 0.185 nan 8.370 nan 0.000 0.476 300 I N 1.040 121.605 120.570 -0.008 0.000 2.233 300 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 300 I C 2.467 178.659 176.117 0.124 0.000 1.093 300 I CA 0.835 62.160 61.300 0.043 0.000 1.380 300 I CB -0.181 37.853 38.000 0.056 0.000 1.067 300 I HN -0.092 nan 8.210 nan 0.000 0.413 301 A N 1.017 123.884 122.820 0.079 0.000 1.908 301 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 301 A C 2.504 180.143 177.584 0.090 0.000 1.181 301 A CA 2.358 54.457 52.037 0.103 0.000 0.627 301 A CB -0.972 18.036 19.000 0.014 0.000 0.818 301 A HN 0.534 nan 8.150 nan 0.000 0.445 302 S N 0.062 115.772 115.700 0.016 0.000 2.400 302 S HA -0.193 4.275 4.470 -0.003 0.000 0.232 302 S C 1.719 176.290 174.600 -0.048 0.000 1.025 302 S CA 1.543 59.730 58.200 -0.021 0.000 0.993 302 S CB -0.409 62.767 63.200 -0.041 0.000 0.808 302 S HN 0.626 nan 8.310 nan 0.000 0.478 303 K N -0.040 120.305 120.400 -0.092 0.000 2.283 303 K HA 0.092 4.410 4.320 -0.003 0.000 0.202 303 K C 0.540 176.941 176.600 -0.331 0.000 1.048 303 K CA 0.915 57.059 56.287 -0.238 0.000 0.948 303 K CB -0.215 32.072 32.500 -0.355 0.000 0.742 303 K HN 0.458 nan 8.250 nan 0.000 0.458 304 F N 0.828 120.748 119.950 -0.049 0.000 2.664 304 F HA 0.155 4.680 4.527 -0.003 0.000 0.303 304 F C -0.146 175.625 175.800 -0.048 0.000 1.092 304 F CA -0.217 57.755 58.000 -0.047 0.000 1.305 304 F CB -0.427 38.542 39.000 -0.050 0.000 1.054 304 F HN 0.064 nan 8.300 nan 0.000 0.565 305 N N 0.500 119.239 118.700 0.066 0.000 2.776 305 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 305 N C -0.780 174.741 175.510 0.018 0.000 1.111 305 N CA -0.034 53.024 53.050 0.013 0.000 0.711 305 N CB -1.438 37.056 38.487 0.011 0.000 1.065 305 N HN 0.197 nan 8.380 nan 0.000 0.556 306 L N 0.204 121.453 121.223 0.042 0.000 2.334 306 L HA 0.484 4.822 4.340 -0.003 0.000 0.270 306 L C 0.330 177.200 176.870 0.000 0.000 1.018 306 L CA -0.645 54.210 54.840 0.025 0.000 0.811 306 L CB 1.740 43.821 42.059 0.036 0.000 1.271 306 L HN 0.138 nan 8.230 nan 0.000 0.443 307 Q N 0.783 120.584 119.800 0.001 0.000 2.345 307 Q HA 0.574 4.912 4.340 -0.003 0.000 0.268 307 Q C -1.693 174.312 176.000 0.008 0.000 1.054 307 Q CA -0.684 55.117 55.803 -0.002 0.000 0.835 307 Q CB 2.616 31.358 28.738 0.007 0.000 1.339 307 Q HN 0.436 nan 8.270 nan 0.000 0.447 308 V N 4.035 123.952 119.914 0.004 0.000 2.398 308 V HA 0.572 4.690 4.120 -0.003 0.000 0.286 308 V C -0.228 175.890 176.094 0.041 0.000 1.026 308 V CA -0.473 61.840 62.300 0.022 0.000 0.868 308 V CB 1.471 33.289 31.823 -0.007 0.000 0.982 308 V HN 0.781 nan 8.190 nan 0.000 0.443 309 R N 2.039 122.576 120.500 0.062 0.000 2.912 309 R HA 0.695 5.033 4.340 -0.003 0.000 0.262 309 R C 0.262 176.590 176.300 0.046 0.000 1.057 309 R CA -0.679 55.444 56.100 0.038 0.000 0.981 309 R CB 1.907 32.216 30.300 0.014 0.000 1.201 309 R HN 0.838 nan 8.270 nan 0.000 0.484 310 G N -0.508 108.298 108.800 0.011 0.000 2.651 310 G HA2 0.074 4.032 3.960 -0.003 0.000 0.260 310 G HA3 0.074 4.032 3.960 -0.003 0.000 0.260 310 G C 0.574 175.404 174.900 -0.117 0.000 1.216 310 G CA -0.377 44.696 45.100 -0.044 0.000 0.913 310 G HN 0.521 nan 8.290 nan 0.000 0.535 311 T N -0.067 114.368 114.554 -0.199 0.000 2.833 311 T HA -0.097 4.251 4.350 -0.003 0.000 0.269 311 T C 2.052 176.707 174.700 -0.075 0.000 1.054 311 T CA 1.043 62.956 62.100 -0.311 0.000 1.135 311 T CB -0.048 68.673 68.868 -0.245 0.000 0.869 311 T HN 0.441 nan 8.240 nan 0.000 0.466 312 R N 0.818 121.351 120.500 0.056 0.000 2.388 312 R HA 0.446 4.784 4.340 -0.003 0.000 0.247 312 R C 1.062 177.463 176.300 0.168 0.000 0.931 312 R CA 0.041 56.247 56.100 0.176 0.000 1.082 312 R CB 0.446 30.832 30.300 0.142 0.000 1.135 312 R HN 0.423 nan 8.270 nan 0.000 0.525 313 G N 1.738 110.609 108.800 0.119 0.000 2.422 313 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.607 313 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.607 313 G C -1.028 173.901 174.900 0.048 0.000 1.270 313 G CA -0.844 44.327 45.100 0.119 0.000 0.992 313 G HN 0.351 nan 8.290 nan 0.000 0.499 314 E N -0.711 119.480 120.200 -0.016 0.000 2.436 314 E HA 0.383 4.731 4.350 -0.003 0.000 0.262 314 E C 0.577 177.072 176.600 -0.175 0.000 1.063 314 E CA 0.483 56.750 56.400 -0.222 0.000 0.944 314 E CB 0.066 29.488 29.700 -0.465 0.000 0.950 314 E HN 1.169 nan 8.360 nan 0.000 0.444 315 H N -1.550 117.543 119.070 0.037 0.000 3.211 315 H HA -0.198 4.356 4.556 -0.003 0.000 0.240 315 H C -0.341 175.038 175.328 0.085 0.000 1.148 315 H CA 1.069 57.163 56.048 0.075 0.000 1.160 315 H CB -2.008 27.842 29.762 0.146 0.000 1.232 315 H HN 0.820 nan 8.280 nan 0.000 0.321 316 T N -2.320 112.310 114.554 0.126 0.000 2.930 316 T HA 0.566 4.914 4.350 -0.003 0.000 0.290 316 T C 0.082 174.811 174.700 0.048 0.000 1.052 316 T CA -1.275 60.879 62.100 0.089 0.000 1.017 316 T CB 3.220 72.133 68.868 0.076 0.000 1.137 316 T HN 0.151 nan 8.240 nan 0.000 0.511 317 E N 1.235 121.449 120.200 0.023 0.000 2.280 317 E HA 0.427 4.775 4.350 -0.003 0.000 0.261 317 E C 0.179 176.729 176.600 -0.084 0.000 1.088 317 E CA -0.503 55.892 56.400 -0.008 0.000 0.915 317 E CB 1.370 31.067 29.700 -0.006 0.000 1.141 317 E HN 0.843 nan 8.360 nan 0.000 0.433 318 S N 0.254 115.848 115.700 -0.175 0.000 2.565 318 S HA 0.327 4.796 4.470 -0.003 0.000 0.274 318 S C -0.114 174.321 174.600 -0.275 0.000 1.309 318 S CA -0.667 57.298 58.200 -0.391 0.000 1.043 318 S CB 0.911 63.514 63.200 -0.996 0.000 0.939 318 S HN 0.333 nan 8.310 nan 0.000 0.504 319 E N 0.663 120.713 120.200 -0.249 0.000 2.187 319 E HA 0.533 4.881 4.350 -0.003 0.000 0.268 319 E C 0.541 177.050 176.600 -0.151 0.000 0.896 319 E CA -0.739 55.572 56.400 -0.149 0.000 0.766 319 E CB 1.437 31.087 29.700 -0.083 0.000 1.142 319 E HN 1.082 nan 8.360 nan 0.000 0.408 320 G N 2.357 111.093 108.800 -0.105 0.000 2.283 320 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.280 320 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.280 320 G C 0.901 175.745 174.900 -0.092 0.000 1.029 320 G CA 0.680 45.734 45.100 -0.076 0.000 0.840 320 G HN 1.178 nan 8.290 nan 0.000 0.505 321 G N -3.023 105.684 108.800 -0.156 0.000 2.155 321 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.257 321 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.257 321 G C 0.386 175.158 174.900 -0.214 0.000 0.983 321 G CA 0.597 45.613 45.100 -0.141 0.000 0.676 321 G HN 1.676 nan 8.290 nan 0.000 0.528 322 V N 1.032 120.751 119.914 -0.324 0.000 2.385 322 V HA 0.570 4.688 4.120 -0.003 0.000 0.269 322 V C 0.092 175.899 176.094 -0.478 0.000 1.043 322 V CA -0.659 61.475 62.300 -0.277 0.000 0.906 322 V CB 0.410 32.098 31.823 -0.225 0.000 0.995 322 V HN 0.253 nan 8.190 nan 0.000 0.467 323 Y N 1.995 122.208 120.300 -0.145 0.000 2.457 323 Y HA 0.476 5.024 4.550 -0.003 0.000 0.333 323 Y C 0.335 176.136 175.900 -0.164 0.000 1.119 323 Y CA -1.050 56.964 58.100 -0.144 0.000 1.143 323 Y CB 1.309 39.728 38.460 -0.068 0.000 1.230 323 Y HN 0.529 nan 8.280 nan 0.000 0.469 324 D N 3.049 123.464 120.400 0.026 0.000 2.373 324 D HA 0.331 4.969 4.640 -0.003 0.000 0.227 324 D C -1.020 175.336 176.300 0.094 0.000 1.091 324 D CA -0.004 54.040 54.000 0.073 0.000 0.840 324 D CB 0.315 41.155 40.800 0.067 0.000 1.060 324 D HN 0.483 nan 8.370 nan 0.000 0.502 325 I N 2.782 123.405 120.570 0.088 0.000 2.406 325 I HA 0.317 4.485 4.170 -0.003 0.000 0.290 325 I C 0.144 176.285 176.117 0.041 0.000 0.999 325 I CA -0.571 60.757 61.300 0.047 0.000 1.124 325 I CB 1.787 39.796 38.000 0.015 0.000 1.289 325 I HN 0.364 nan 8.210 nan 0.000 0.441 326 S N 4.195 119.915 115.700 0.033 0.000 2.671 326 S HA 0.431 4.899 4.470 -0.003 0.000 0.277 326 S C -1.069 173.549 174.600 0.029 0.000 1.165 326 S CA -1.151 57.070 58.200 0.035 0.000 0.822 326 S CB 1.650 64.882 63.200 0.052 0.000 1.150 326 S HN 0.669 nan 8.310 nan 0.000 0.479 327 N N 0.666 119.388 118.700 0.035 0.000 2.475 327 N HA 0.089 4.827 4.740 -0.003 0.000 0.267 327 N C 0.313 175.850 175.510 0.046 0.000 1.169 327 N CA -0.410 52.661 53.050 0.036 0.000 0.947 327 N CB 1.375 39.888 38.487 0.044 0.000 1.061 327 N HN 0.824 nan 8.380 nan 0.000 0.466 328 K N 2.617 123.021 120.400 0.007 0.000 2.137 328 K HA -0.001 4.317 4.320 -0.003 0.000 0.202 328 K C 0.220 176.809 176.600 -0.019 0.000 1.052 328 K CA 0.349 56.615 56.287 -0.036 0.000 0.961 328 K CB 0.257 32.649 32.500 -0.180 0.000 0.741 328 K HN 0.534 nan 8.250 nan 0.000 0.452 329 R N 0.546 121.049 120.500 0.004 0.000 2.490 329 R HA 0.157 4.495 4.340 -0.003 0.000 0.280 329 R C 0.731 177.182 176.300 0.252 0.000 1.077 329 R CA 0.053 56.247 56.100 0.157 0.000 1.065 329 R CB 0.782 31.143 30.300 0.103 0.000 1.003 329 R HN 0.195 nan 8.270 nan 0.000 0.470 330 R N 1.058 121.790 120.500 0.387 0.000 2.635 330 R HA 0.144 4.482 4.340 -0.003 0.000 0.241 330 R C -0.340 175.932 176.300 -0.047 0.000 0.941 330 R CA -0.319 55.886 56.100 0.174 0.000 1.014 330 R CB 0.391 30.819 30.300 0.213 0.000 1.517 330 R HN 0.270 nan 8.270 nan 0.000 0.594 331 L N 0.071 121.043 121.223 -0.418 0.000 2.334 331 L HA 0.612 4.950 4.340 -0.003 0.000 0.276 331 L C 0.654 177.411 176.870 -0.188 0.000 1.014 331 L CA 0.649 55.165 54.840 -0.540 0.000 0.815 331 L CB 1.871 43.165 42.059 -1.276 0.000 1.268 331 L HN 0.364 nan 8.230 nan 0.000 0.428 332 G N 3.561 112.457 108.800 0.160 0.000 2.157 332 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.248 332 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.248 332 G C -0.393 174.576 174.900 0.114 0.000 0.979 332 G CA 0.397 45.645 45.100 0.246 0.000 0.650 332 G HN 1.171 nan 8.290 nan 0.000 0.529 333 L N -2.291 118.972 121.223 0.066 0.000 2.465 333 L HA 0.907 5.245 4.340 -0.003 0.000 0.257 333 L C 0.320 177.201 176.870 0.019 0.000 0.988 333 L CA -0.549 54.311 54.840 0.033 0.000 0.827 333 L CB 1.345 43.446 42.059 0.071 0.000 1.397 333 L HN 0.384 nan 8.230 nan 0.000 0.410 334 T N -2.201 112.360 114.554 0.012 0.000 2.766 334 T HA 0.219 4.567 4.350 -0.003 0.000 0.295 334 T C 0.802 175.578 174.700 0.128 0.000 1.024 334 T CA 0.162 62.287 62.100 0.040 0.000 1.018 334 T CB 1.037 69.945 68.868 0.067 0.000 1.002 334 T HN 0.801 nan 8.240 nan 0.000 0.532 335 E N -0.365 119.917 120.200 0.135 0.000 2.110 335 E HA -0.044 4.304 4.350 -0.003 0.000 0.193 335 E C 1.565 178.355 176.600 0.317 0.000 0.988 335 E CA 1.198 57.732 56.400 0.223 0.000 0.804 335 E CB -0.600 29.191 29.700 0.151 0.000 0.745 335 E HN 0.745 nan 8.360 nan 0.000 0.458 336 Y N 1.486 121.897 120.300 0.185 0.000 2.145 336 Y HA -0.236 4.312 4.550 -0.003 0.000 0.286 336 Y C 1.969 177.901 175.900 0.053 0.000 1.145 336 Y CA 1.877 60.051 58.100 0.123 0.000 1.148 336 Y CB -0.188 38.335 38.460 0.104 0.000 0.981 336 Y HN 0.037 nan 8.280 nan 0.000 0.507 337 Q N -0.328 119.485 119.800 0.020 0.000 2.170 337 Q HA -0.164 4.174 4.340 -0.003 0.000 0.203 337 Q C 2.474 178.433 176.000 -0.068 0.000 0.976 337 Q CA 1.289 57.053 55.803 -0.065 0.000 0.858 337 Q CB -0.335 28.429 28.738 0.044 0.000 0.907 337 Q HN 0.602 nan 8.270 nan 0.000 0.433 338 A N 0.393 123.220 122.820 0.011 0.000 1.855 338 A HA -0.140 4.178 4.320 -0.003 0.000 0.215 338 A C 2.241 179.820 177.584 -0.008 0.000 1.191 338 A CA 1.418 53.479 52.037 0.040 0.000 0.613 338 A CB -0.972 18.096 19.000 0.113 0.000 0.829 338 A HN 0.278 nan 8.150 nan 0.000 0.442 339 V N -0.070 119.824 119.914 -0.033 0.000 2.515 339 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 339 V C 2.538 178.506 176.094 -0.211 0.000 1.058 339 V CA 1.946 64.182 62.300 -0.107 0.000 1.064 339 V CB -0.766 30.919 31.823 -0.231 0.000 0.675 339 V HN 0.472 nan 8.190 nan 0.000 0.461 340 R N 0.015 120.324 120.500 -0.319 0.000 2.092 340 R HA -0.091 4.248 4.340 -0.003 0.000 0.231 340 R C 2.162 178.364 176.300 -0.163 0.000 1.119 340 R CA 1.592 57.497 56.100 -0.326 0.000 0.970 340 R CB -0.522 29.485 30.300 -0.489 0.000 0.864 340 R HN 0.666 nan 8.270 nan 0.000 0.440 341 E N 0.092 120.230 120.200 -0.103 0.000 2.110 341 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 341 E C 1.914 178.491 176.600 -0.038 0.000 0.988 341 E CA 0.823 57.202 56.400 -0.034 0.000 0.804 341 E CB -0.088 29.613 29.700 0.002 0.000 0.745 341 E HN 0.137 nan 8.360 nan 0.000 0.458 342 M N 0.999 120.567 119.600 -0.053 0.000 2.123 342 M HA -0.189 4.289 4.480 -0.003 0.000 0.263 342 M C 2.302 178.547 176.300 -0.092 0.000 1.069 342 M CA 1.660 56.927 55.300 -0.055 0.000 1.133 342 M CB -0.411 32.173 32.600 -0.028 0.000 1.356 342 M HN 0.023 nan 8.290 nan 0.000 0.415 343 Q N 0.179 119.917 119.800 -0.104 0.000 2.030 343 Q HA -0.238 4.100 4.340 -0.003 0.000 0.204 343 Q C 1.368 177.291 176.000 -0.128 0.000 0.986 343 Q CA 2.464 58.200 55.803 -0.111 0.000 0.843 343 Q CB -0.107 28.557 28.738 -0.123 0.000 0.904 343 Q HN 0.467 nan 8.270 nan 0.000 0.420 344 D N -0.371 119.957 120.400 -0.121 0.000 2.104 344 D HA -0.133 4.505 4.640 -0.003 0.000 0.194 344 D C 1.762 177.911 176.300 -0.252 0.000 0.994 344 D CA 1.521 55.450 54.000 -0.118 0.000 0.830 344 D CB -0.742 40.034 40.800 -0.040 0.000 0.959 344 D HN 0.516 nan 8.370 nan 0.000 0.452 345 G N 1.002 109.622 108.800 -0.299 0.000 2.421 345 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.216 345 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.216 345 G C 1.577 176.096 174.900 -0.635 0.000 1.171 345 G CA 0.252 44.929 45.100 -0.706 0.000 0.775 345 G HN 0.154 nan 8.290 nan 0.000 0.543 346 I N 0.890 121.262 120.570 -0.330 0.000 2.286 346 I HA -0.059 4.109 4.170 -0.003 0.000 0.248 346 I C 2.823 178.792 176.117 -0.248 0.000 1.115 346 I CA 0.770 61.923 61.300 -0.246 0.000 1.392 346 I CB -1.011 36.908 38.000 -0.135 0.000 1.065 346 I HN 0.164 nan 8.210 nan 0.000 0.418 347 L N 0.100 121.188 121.223 -0.225 0.000 2.046 347 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 347 L C 2.605 179.346 176.870 -0.215 0.000 1.077 347 L CA 1.224 55.959 54.840 -0.176 0.000 0.747 347 L CB -0.480 41.503 42.059 -0.126 0.000 0.896 347 L HN 0.197 nan 8.230 nan 0.000 0.432 348 E N -0.258 119.752 120.200 -0.316 0.000 2.072 348 E HA -0.160 4.188 4.350 -0.003 0.000 0.190 348 E C 2.247 178.678 176.600 -0.283 0.000 0.982 348 E CA 1.173 57.398 56.400 -0.293 0.000 0.803 348 E CB -0.204 29.263 29.700 -0.388 0.000 0.755 348 E HN 0.493 nan 8.360 nan 0.000 0.453 349 M N 0.067 119.435 119.600 -0.388 0.000 2.213 349 M HA -0.101 4.377 4.480 -0.003 0.000 0.263 349 M C 2.248 178.383 176.300 -0.275 0.000 1.062 349 M CA 1.096 56.232 55.300 -0.273 0.000 1.105 349 M CB -0.216 32.223 32.600 -0.268 0.000 1.385 349 M HN 0.051 nan 8.290 nan 0.000 0.417 350 I N -0.120 120.262 120.570 -0.314 0.000 2.353 350 I HA -0.262 3.906 4.170 -0.003 0.000 0.248 350 I C 2.225 178.129 176.117 -0.355 0.000 1.119 350 I CA 1.210 62.241 61.300 -0.449 0.000 1.417 350 I CB -0.287 37.489 38.000 -0.373 0.000 1.078 350 I HN 0.264 nan 8.210 nan 0.000 0.421 351 K N 0.571 120.844 120.400 -0.212 0.000 2.026 351 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 351 K C 2.153 178.686 176.600 -0.112 0.000 1.048 351 K CA 1.437 57.647 56.287 -0.129 0.000 0.929 351 K CB -0.143 32.309 32.500 -0.081 0.000 0.713 351 K HN 0.238 nan 8.250 nan 0.000 0.439 352 M N 0.480 120.013 119.600 -0.112 0.000 2.159 352 M HA -0.189 4.289 4.480 -0.003 0.000 0.263 352 M C 2.225 178.469 176.300 -0.093 0.000 1.063 352 M CA 1.464 56.720 55.300 -0.074 0.000 1.110 352 M CB -0.213 32.359 32.600 -0.047 0.000 1.374 352 M HN 0.079 nan 8.290 nan 0.000 0.411 353 E N 1.151 121.250 120.200 -0.168 0.000 2.051 353 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 353 E C 1.685 178.229 176.600 -0.093 0.000 0.991 353 E CA 1.677 57.976 56.400 -0.168 0.000 0.799 353 E CB -0.041 29.448 29.700 -0.352 0.000 0.748 353 E HN 0.356 nan 8.360 nan 0.000 0.449 354 K N -0.426 119.906 120.400 -0.114 0.000 2.147 354 K HA -0.029 4.289 4.320 -0.003 0.000 0.205 354 K C 1.935 178.542 176.600 0.011 0.000 1.049 354 K CA 1.087 57.376 56.287 0.004 0.000 0.936 354 K CB -0.056 32.452 32.500 0.013 0.000 0.722 354 K HN 0.204 nan 8.250 nan 0.000 0.446 355 A N 1.169 123.981 122.820 -0.014 0.000 2.147 355 A HA 0.279 4.597 4.320 -0.003 0.000 0.211 355 A C 0.994 178.577 177.584 -0.001 0.000 1.160 355 A CA 0.143 52.178 52.037 -0.004 0.000 0.781 355 A CB -0.007 18.988 19.000 -0.009 0.000 0.842 355 A HN 0.252 nan 8.150 nan 0.000 0.475 356 A N 0.250 123.066 122.820 -0.007 0.000 2.483 356 A HA 0.534 4.853 4.320 -0.003 0.000 0.238 356 A C 0.956 178.545 177.584 0.009 0.000 1.070 356 A CA 0.217 52.253 52.037 -0.002 0.000 0.770 356 A CB -0.256 18.739 19.000 -0.009 0.000 1.008 356 A HN 1.229 nan 8.150 nan 0.000 0.497 357 A N 0.000 122.824 122.820 0.007 0.000 2.254 357 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 357 A CA 0.000 52.043 52.037 0.011 0.000 0.836 357 A CB 0.000 19.004 19.000 0.007 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486