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 2qgh_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYEELFQTHK TPFYLYDFDK IKQAFLNYKE AFKGRKSLIC YALKANSNLS DATA SEQUENCE ILSLLAHLES GADCVSIGEI QRALKAGIKP YRIVFSGVGK SAFEIEQALK DATA SEQUENCE LNILFLNVES FMELKTIETI AQSLGIKARI SIRINPNIDA KTHPYISTGL DATA SEQUENCE KENKFGVGEK EALEMFLWAK KSAFLEPVSV HFHIGSQLLD LEPIIEASQK DATA SEQUENCE VAKIAKSLIA LGIDLRFFDV GGGIGVSYEN EETIKLYDYA QGILNALQGL DATA SEQUENCE DLTIICEPGR SIVAESGELI TQVLYEKKXX NKRFVIVDAG MNDFLRPSLY DATA SEQUENCE HAKHAIRVIT PSXXXEISPC DVVGPVCESS DTFLKDAHLP ELEPGDKIAI DATA SEQUENCE EKVGAYGSSM ASQYNSRPKL LELALEDXKI RVIRKREALE DLWRLEEEGL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.357 175.510 -0.256 0.000 1.280 3 N CA 0.000 52.911 53.050 -0.231 0.000 0.885 3 N CB 0.000 38.353 38.487 -0.224 0.000 1.341 4 Y N 1.863 122.044 120.300 -0.198 0.000 2.298 4 Y HA -0.105 4.447 4.550 0.004 0.000 0.287 4 Y C 2.304 177.953 175.900 -0.419 0.000 1.164 4 Y CA 1.321 59.164 58.100 -0.429 0.000 1.229 4 Y CB -0.111 38.099 38.460 -0.417 0.000 0.977 4 Y HN 0.254 nan 8.280 nan 0.000 0.538 5 E N 0.082 120.276 120.200 -0.010 0.000 2.051 5 E HA -0.224 4.129 4.350 0.004 0.000 0.192 5 E C 2.160 178.779 176.600 0.031 0.000 0.991 5 E CA 1.217 57.651 56.400 0.058 0.000 0.799 5 E CB -0.431 29.308 29.700 0.064 0.000 0.748 5 E HN 0.630 nan 8.360 nan 0.000 0.449 6 E N 0.317 120.504 120.200 -0.021 0.000 2.110 6 E HA -0.183 4.169 4.350 0.004 0.000 0.193 6 E C 2.117 178.705 176.600 -0.020 0.000 0.988 6 E CA 0.550 56.936 56.400 -0.024 0.000 0.804 6 E CB -0.018 29.654 29.700 -0.047 0.000 0.745 6 E HN 0.038 nan 8.360 nan 0.000 0.458 7 L N 0.404 121.595 121.223 -0.054 0.000 1.970 7 L HA -0.155 4.188 4.340 0.004 0.000 0.212 7 L C 2.041 178.990 176.870 0.133 0.000 1.071 7 L CA 1.800 56.632 54.840 -0.014 0.000 0.751 7 L CB -0.765 41.225 42.059 -0.115 0.000 0.889 7 L HN 0.241 nan 8.230 nan 0.000 0.432 8 F N -1.314 118.739 119.950 0.172 0.000 2.494 8 F HA -0.210 4.319 4.527 0.004 0.000 0.298 8 F C 2.436 178.278 175.800 0.069 0.000 1.106 8 F CA 0.419 58.511 58.000 0.153 0.000 1.452 8 F CB -0.054 39.026 39.000 0.133 0.000 1.085 8 F HN 0.314 nan 8.300 nan 0.000 0.569 9 Q N 0.769 120.682 119.800 0.188 0.000 2.212 9 Q HA -0.091 4.251 4.340 0.004 0.000 0.199 9 Q C 1.939 177.935 176.000 -0.007 0.000 0.950 9 Q CA 1.769 57.619 55.803 0.079 0.000 0.863 9 Q CB -0.174 28.588 28.738 0.039 0.000 0.944 9 Q HN 0.283 nan 8.270 nan 0.000 0.465 10 T N -3.160 111.339 114.554 -0.092 0.000 3.054 10 T HA 0.258 4.611 4.350 0.004 0.000 0.255 10 T C -0.300 174.086 174.700 -0.524 0.000 1.035 10 T CA -0.226 61.693 62.100 -0.302 0.000 0.941 10 T CB -0.085 68.533 68.868 -0.417 0.000 1.026 10 T HN 0.202 nan 8.240 nan 0.000 0.533 11 H N 0.433 119.502 119.070 -0.001 0.000 2.856 11 H HA 0.622 5.181 4.556 0.004 0.000 0.355 11 H C -0.843 174.540 175.328 0.091 0.000 1.079 11 H CA -1.156 54.855 56.048 -0.061 0.000 1.240 11 H CB 1.851 31.415 29.762 -0.331 0.000 1.701 11 H HN 0.017 nan 8.280 nan 0.000 0.527 12 K N 1.585 122.114 120.400 0.215 0.000 2.118 12 K HA 0.305 4.627 4.320 0.004 0.000 0.267 12 K C -0.197 176.612 176.600 0.349 0.000 0.991 12 K CA -0.545 55.870 56.287 0.214 0.000 0.916 12 K CB 0.863 33.432 32.500 0.116 0.000 1.041 12 K HN 0.660 nan 8.250 nan 0.000 0.455 13 T N 1.178 115.882 114.554 0.250 0.000 2.849 13 T HA 0.523 4.876 4.350 0.004 0.000 0.284 13 T C -2.225 172.521 174.700 0.078 0.000 1.004 13 T CA -1.554 60.646 62.100 0.166 0.000 1.021 13 T CB 1.031 69.830 68.868 -0.114 0.000 1.013 13 T HN 0.554 nan 8.240 nan 0.000 0.527 14 P HA 0.565 nan 4.420 nan 0.000 0.285 14 P C -1.241 176.069 177.300 0.016 0.000 1.269 14 P CA -0.663 62.364 63.100 -0.122 0.000 0.844 14 P CB 0.830 32.428 31.700 -0.169 0.000 1.094 15 F N -1.612 118.253 119.950 -0.142 0.000 2.686 15 F HA 0.579 5.109 4.527 0.004 0.000 0.311 15 F C -1.612 174.059 175.800 -0.215 0.000 1.128 15 F CA -1.448 56.484 58.000 -0.114 0.000 0.946 15 F CB 0.691 39.679 39.000 -0.021 0.000 1.336 15 F HN 0.078 nan 8.300 nan 0.000 0.457 16 Y N 1.784 122.222 120.300 0.230 0.000 2.323 16 Y HA 0.644 5.196 4.550 0.004 0.000 0.331 16 Y C -0.583 175.366 175.900 0.082 0.000 1.092 16 Y CA -0.635 57.473 58.100 0.013 0.000 1.150 16 Y CB 1.778 40.260 38.460 0.036 0.000 1.200 16 Y HN 0.645 nan 8.280 nan 0.000 0.472 17 L N 4.835 126.068 121.223 0.016 0.000 2.381 17 L HA 0.531 4.873 4.340 0.004 0.000 0.274 17 L C -2.003 174.769 176.870 -0.164 0.000 0.988 17 L CA -0.986 53.894 54.840 0.068 0.000 0.824 17 L CB 0.666 42.845 42.059 0.200 0.000 1.263 17 L HN 0.440 nan 8.230 nan 0.000 0.410 18 Y N 2.835 123.223 120.300 0.147 0.000 2.341 18 Y HA 0.379 4.931 4.550 0.004 0.000 0.338 18 Y C -0.088 175.912 175.900 0.165 0.000 0.965 18 Y CA -0.792 57.425 58.100 0.194 0.000 1.108 18 Y CB 1.456 40.122 38.460 0.343 0.000 1.180 18 Y HN 0.503 nan 8.280 nan 0.000 0.458 19 D N 3.304 123.882 120.400 0.298 0.000 2.422 19 D HA 0.061 4.703 4.640 0.004 0.000 0.227 19 D C 0.469 176.981 176.300 0.353 0.000 1.190 19 D CA 0.082 54.214 54.000 0.220 0.000 0.905 19 D CB 0.227 41.109 40.800 0.137 0.000 1.034 19 D HN 0.399 nan 8.370 nan 0.000 0.507 20 F N 1.874 121.861 119.950 0.063 0.000 2.216 20 F HA -0.141 4.388 4.527 0.004 0.000 0.300 20 F C 1.960 177.771 175.800 0.018 0.000 1.085 20 F CA 0.638 58.654 58.000 0.026 0.000 1.326 20 F CB -0.217 38.779 39.000 -0.008 0.000 1.027 20 F HN 0.387 nan 8.300 nan 0.000 0.497 21 D N 0.185 120.705 120.400 0.200 0.000 2.123 21 D HA -0.179 4.464 4.640 0.004 0.000 0.196 21 D C 2.145 178.500 176.300 0.091 0.000 0.992 21 D CA 1.207 55.276 54.000 0.115 0.000 0.833 21 D CB -0.252 40.600 40.800 0.086 0.000 0.954 21 D HN 0.283 nan 8.370 nan 0.000 0.455 22 K N 0.112 120.573 120.400 0.101 0.000 2.209 22 K HA -0.043 4.280 4.320 0.004 0.000 0.204 22 K C 2.232 178.873 176.600 0.069 0.000 1.048 22 K CA 0.517 56.855 56.287 0.085 0.000 0.940 22 K CB 0.099 32.657 32.500 0.096 0.000 0.729 22 K HN 0.225 nan 8.250 nan 0.000 0.451 23 I N 1.054 121.645 120.570 0.035 0.000 2.286 23 I HA -0.227 3.945 4.170 0.004 0.000 0.245 23 I C 2.529 178.634 176.117 -0.019 0.000 1.104 23 I CA 1.001 62.269 61.300 -0.053 0.000 1.397 23 I CB -0.144 37.706 38.000 -0.249 0.000 1.072 23 I HN 0.117 nan 8.210 nan 0.000 0.417 24 K N 0.782 121.181 120.400 -0.001 0.000 2.148 24 K HA -0.251 4.071 4.320 0.004 0.000 0.204 24 K C 2.217 178.898 176.600 0.135 0.000 1.050 24 K CA 1.446 57.771 56.287 0.063 0.000 0.942 24 K CB 0.071 32.603 32.500 0.054 0.000 0.724 24 K HN 0.081 nan 8.250 nan 0.000 0.446 25 Q N 0.458 120.318 119.800 0.101 0.000 2.096 25 Q HA 0.056 4.398 4.340 0.004 0.000 0.197 25 Q C 1.740 177.804 176.000 0.106 0.000 0.964 25 Q CA 1.681 57.540 55.803 0.093 0.000 0.838 25 Q CB -0.216 28.562 28.738 0.067 0.000 0.906 25 Q HN 0.379 nan 8.270 nan 0.000 0.444 26 A N -0.373 122.521 122.820 0.124 0.000 1.933 26 A HA -0.126 4.197 4.320 0.004 0.000 0.218 26 A C 1.956 179.689 177.584 0.248 0.000 1.175 26 A CA 1.335 53.469 52.037 0.162 0.000 0.628 26 A CB -0.886 18.207 19.000 0.155 0.000 0.814 26 A HN 0.542 nan 8.150 nan 0.000 0.444 27 F N 0.041 120.044 119.950 0.088 0.000 2.128 27 F HA -0.056 4.474 4.527 0.004 0.000 0.295 27 F C 1.686 177.569 175.800 0.139 0.000 1.100 27 F CA 1.190 59.247 58.000 0.095 0.000 1.260 27 F CB -0.262 38.727 39.000 -0.018 0.000 1.009 27 F HN 0.125 nan 8.300 nan 0.000 0.476 28 L N 1.007 122.256 121.223 0.044 0.000 2.265 28 L HA -0.212 4.130 4.340 0.004 0.000 0.215 28 L C 1.996 178.828 176.870 -0.064 0.000 1.117 28 L CA 1.308 56.123 54.840 -0.041 0.000 0.782 28 L CB -1.396 40.706 42.059 0.071 0.000 0.914 28 L HN 0.198 nan 8.230 nan 0.000 0.441 29 N N -1.822 116.868 118.700 -0.017 0.000 2.216 29 N HA -0.166 4.577 4.740 0.004 0.000 0.183 29 N C 1.871 177.326 175.510 -0.090 0.000 1.017 29 N CA 1.056 54.076 53.050 -0.050 0.000 0.861 29 N CB -0.259 38.196 38.487 -0.053 0.000 0.986 29 N HN 0.341 nan 8.380 nan 0.000 0.428 30 Y N 1.478 121.712 120.300 -0.110 0.000 2.263 30 Y HA 0.026 4.578 4.550 0.004 0.000 0.292 30 Y C 2.438 178.309 175.900 -0.049 0.000 1.130 30 Y CA 1.047 59.123 58.100 -0.040 0.000 1.179 30 Y CB 0.096 38.527 38.460 -0.049 0.000 0.998 30 Y HN -0.081 nan 8.280 nan 0.000 0.532 31 K N 0.862 121.193 120.400 -0.114 0.000 2.097 31 K HA -0.218 4.105 4.320 0.004 0.000 0.206 31 K C 1.696 178.302 176.600 0.010 0.000 1.049 31 K CA 1.936 58.147 56.287 -0.126 0.000 0.933 31 K CB -0.023 32.286 32.500 -0.317 0.000 0.717 31 K HN 0.634 nan 8.250 nan 0.000 0.442 32 E N -0.874 119.318 120.200 -0.014 0.000 2.340 32 E HA 0.043 4.395 4.350 0.004 0.000 0.194 32 E C 1.598 178.179 176.600 -0.032 0.000 0.996 32 E CA 0.541 56.939 56.400 -0.003 0.000 0.869 32 E CB -0.063 29.628 29.700 -0.016 0.000 0.835 32 E HN 0.140 nan 8.360 nan 0.000 0.493 33 A N 0.735 123.502 122.820 -0.090 0.000 2.186 33 A HA -0.021 4.301 4.320 0.004 0.000 0.219 33 A C 0.254 177.525 177.584 -0.522 0.000 1.159 33 A CA 0.589 52.448 52.037 -0.296 0.000 0.680 33 A CB -0.481 18.285 19.000 -0.389 0.000 0.787 33 A HN 0.311 nan 8.150 nan 0.000 0.467 34 F N -0.921 119.033 119.950 0.007 0.000 2.660 34 F HA 0.347 4.877 4.527 0.004 0.000 0.352 34 F C 0.866 176.672 175.800 0.010 0.000 1.257 34 F CA -0.609 57.398 58.000 0.011 0.000 1.200 34 F CB 1.214 40.236 39.000 0.037 0.000 1.473 34 F HN -0.012 nan 8.300 nan 0.000 0.561 35 K N 0.256 120.725 120.400 0.115 0.000 2.276 35 K HA 0.158 4.480 4.320 0.004 0.000 0.198 35 K C 1.989 178.633 176.600 0.074 0.000 1.052 35 K CA 0.519 56.856 56.287 0.082 0.000 0.984 35 K CB 0.282 32.807 32.500 0.042 0.000 0.836 35 K HN 0.519 nan 8.250 nan 0.000 0.490 36 G N 1.525 110.365 108.800 0.066 0.000 3.155 36 G HA2 -0.028 3.934 3.960 0.004 0.000 0.213 36 G HA3 -0.028 3.934 3.960 0.004 0.000 0.213 36 G C 0.085 175.025 174.900 0.065 0.000 1.196 36 G CA 0.055 45.184 45.100 0.050 0.000 0.846 36 G HN 0.015 nan 8.290 nan 0.000 0.516 37 R N -1.210 119.348 120.500 0.097 0.000 2.712 37 R HA 0.237 4.579 4.340 0.004 0.000 0.272 37 R C -1.189 175.159 176.300 0.080 0.000 1.032 37 R CA -0.912 55.237 56.100 0.082 0.000 0.874 37 R CB 1.372 31.732 30.300 0.100 0.000 1.256 37 R HN 0.115 nan 8.270 nan 0.000 0.468 38 K N 1.500 121.928 120.400 0.047 0.000 2.297 38 K HA 0.292 4.615 4.320 0.004 0.000 0.286 38 K C -0.812 175.813 176.600 0.043 0.000 1.053 38 K CA 0.076 56.393 56.287 0.050 0.000 0.940 38 K CB 0.722 33.243 32.500 0.034 0.000 1.019 38 K HN 0.684 nan 8.250 nan 0.000 0.475 39 S N 3.394 119.127 115.700 0.055 0.000 2.579 39 S HA 0.587 5.059 4.470 0.004 0.000 0.272 39 S C -1.613 173.027 174.600 0.067 0.000 1.141 39 S CA -1.136 57.069 58.200 0.010 0.000 0.843 39 S CB 1.503 64.631 63.200 -0.121 0.000 1.122 39 S HN 0.444 nan 8.310 nan 0.000 0.468 40 L N 1.709 122.968 121.223 0.060 0.000 2.406 40 L HA 0.644 4.987 4.340 0.004 0.000 0.272 40 L C -1.697 175.212 176.870 0.065 0.000 0.980 40 L CA -0.823 54.066 54.840 0.082 0.000 0.831 40 L CB 1.492 43.599 42.059 0.081 0.000 1.253 40 L HN 0.775 nan 8.230 nan 0.000 0.406 41 I N 4.874 125.511 120.570 0.112 0.000 2.287 41 I HA 0.219 4.391 4.170 0.004 0.000 0.290 41 I C -0.429 175.783 176.117 0.158 0.000 1.069 41 I CA -0.228 61.149 61.300 0.129 0.000 1.237 41 I CB 0.581 38.657 38.000 0.128 0.000 1.418 41 I HN 0.568 nan 8.210 nan 0.000 0.481 42 C N 7.272 126.606 119.300 0.057 0.000 2.168 42 C HA 0.180 4.642 4.460 0.004 0.000 0.333 42 C C 0.446 175.445 174.990 0.014 0.000 1.106 42 C CA -0.772 58.255 59.018 0.014 0.000 1.574 42 C CB -1.223 26.474 27.740 -0.072 0.000 2.055 42 C HN 0.582 nan 8.230 nan 0.000 0.473 43 Y N 2.980 123.245 120.300 -0.059 0.000 2.729 43 Y HA 0.283 4.836 4.550 0.005 0.000 0.331 43 Y C 0.634 176.468 175.900 -0.110 0.000 1.208 43 Y CA -0.274 57.770 58.100 -0.093 0.000 1.521 43 Y CB 0.368 38.751 38.460 -0.128 0.000 1.233 43 Y HN 0.770 nan 8.280 nan 0.000 0.539 44 A N 7.935 130.319 122.820 -0.726 0.000 2.457 44 A HA 0.255 4.578 4.320 0.004 0.000 0.298 44 A C 0.812 177.810 177.584 -0.976 0.000 1.288 44 A CA -0.525 51.135 52.037 -0.627 0.000 0.956 44 A CB -0.355 18.430 19.000 -0.357 0.000 1.135 44 A HN 0.937 nan 8.150 nan 0.000 0.535 45 L N 2.837 123.648 121.223 -0.686 0.000 2.081 45 L HA -0.259 4.084 4.340 0.004 0.000 0.212 45 L C 2.747 179.432 176.870 -0.308 0.000 1.080 45 L CA 2.454 57.014 54.840 -0.466 0.000 0.754 45 L CB -0.633 41.298 42.059 -0.214 0.000 0.893 45 L HN 0.877 nan 8.230 nan 0.000 0.433 46 K N -0.500 119.768 120.400 -0.221 0.000 2.173 46 K HA -0.241 4.081 4.320 0.004 0.000 0.207 46 K C 1.986 178.474 176.600 -0.187 0.000 1.046 46 K CA 1.637 57.883 56.287 -0.068 0.000 0.929 46 K CB -0.709 31.839 32.500 0.079 0.000 0.720 46 K HN 0.257 nan 8.250 nan 0.000 0.453 47 A N 1.544 124.081 122.820 -0.472 0.000 1.858 47 A HA -0.125 4.197 4.320 0.004 0.000 0.216 47 A C 0.990 178.335 177.584 -0.398 0.000 1.190 47 A CA 1.440 52.960 52.037 -0.862 0.000 0.617 47 A CB -0.241 18.419 19.000 -0.566 0.000 0.827 47 A HN 0.528 nan 8.150 nan 0.000 0.443 48 N N -1.958 116.655 118.700 -0.146 0.000 2.777 48 N HA 0.165 4.907 4.740 0.004 0.000 0.260 48 N C -1.067 174.454 175.510 0.019 0.000 1.113 48 N CA -0.005 53.017 53.050 -0.046 0.000 0.996 48 N CB 1.294 39.767 38.487 -0.024 0.000 1.584 48 N HN -0.041 nan 8.380 nan 0.000 0.573 49 S N 1.104 116.781 115.700 -0.037 0.000 2.568 49 S HA 0.105 4.577 4.470 0.004 0.000 0.232 49 S C 0.545 175.109 174.600 -0.059 0.000 0.975 49 S CA -0.568 57.615 58.200 -0.029 0.000 0.949 49 S CB -0.334 62.837 63.200 -0.047 0.000 0.829 49 S HN 0.584 nan 8.310 nan 0.000 0.479 50 N N 2.220 120.860 118.700 -0.100 0.000 2.359 50 N HA -0.055 4.688 4.740 0.004 0.000 0.261 50 N C 0.932 176.383 175.510 -0.099 0.000 1.267 50 N CA -0.049 52.935 53.050 -0.110 0.000 0.864 50 N CB 0.383 38.763 38.487 -0.179 0.000 1.063 50 N HN 0.026 nan 8.380 nan 0.000 0.474 51 L N 3.787 124.970 121.223 -0.067 0.000 2.051 51 L HA -0.223 4.120 4.340 0.004 0.000 0.214 51 L C 2.496 179.330 176.870 -0.061 0.000 1.076 51 L CA 1.607 56.411 54.840 -0.061 0.000 0.758 51 L CB -1.082 40.952 42.059 -0.043 0.000 0.890 51 L HN 0.598 nan 8.230 nan 0.000 0.433 52 S N -0.729 114.955 115.700 -0.026 0.000 2.355 52 S HA -0.129 4.344 4.470 0.004 0.000 0.222 52 S C 1.974 176.557 174.600 -0.028 0.000 1.031 52 S CA 1.441 59.668 58.200 0.044 0.000 0.993 52 S CB -0.391 62.901 63.200 0.154 0.000 0.859 52 S HN 0.613 nan 8.310 nan 0.000 0.453 53 I N 0.482 120.948 120.570 -0.175 0.000 2.315 53 I HA -0.108 4.065 4.170 0.004 0.000 0.248 53 I C 1.814 177.667 176.117 -0.440 0.000 1.117 53 I CA 1.394 62.367 61.300 -0.545 0.000 1.404 53 I CB -0.266 37.365 38.000 -0.615 0.000 1.071 53 I HN 0.196 nan 8.210 nan 0.000 0.419 54 L N 0.611 121.667 121.223 -0.278 0.000 2.131 54 L HA -0.173 4.169 4.340 0.004 0.000 0.210 54 L C 2.852 179.593 176.870 -0.216 0.000 1.092 54 L CA 1.542 56.244 54.840 -0.230 0.000 0.759 54 L CB -0.695 41.289 42.059 -0.124 0.000 0.903 54 L HN 0.390 nan 8.230 nan 0.000 0.435 55 S N 0.215 115.816 115.700 -0.166 0.000 2.368 55 S HA -0.163 4.309 4.470 0.004 0.000 0.224 55 S C 1.907 176.427 174.600 -0.132 0.000 1.029 55 S CA 1.133 59.263 58.200 -0.117 0.000 0.988 55 S CB -0.167 62.993 63.200 -0.066 0.000 0.838 55 S HN 0.324 nan 8.310 nan 0.000 0.462 56 L N 1.658 122.762 121.223 -0.198 0.000 2.046 56 L HA 0.066 4.409 4.340 0.004 0.000 0.208 56 L C 2.007 178.718 176.870 -0.265 0.000 1.077 56 L CA 1.776 56.487 54.840 -0.214 0.000 0.747 56 L CB -0.756 41.075 42.059 -0.381 0.000 0.896 56 L HN 0.378 nan 8.230 nan 0.000 0.432 57 L N -0.424 120.554 121.223 -0.408 0.000 2.141 57 L HA -0.121 4.222 4.340 0.004 0.000 0.209 57 L C 2.681 179.288 176.870 -0.438 0.000 1.094 57 L CA 1.011 55.508 54.840 -0.573 0.000 0.763 57 L CB -0.874 40.777 42.059 -0.679 0.000 0.908 57 L HN 0.407 nan 8.230 nan 0.000 0.437 58 A N -1.073 121.589 122.820 -0.262 0.000 1.930 58 A HA -0.267 4.055 4.320 0.004 0.000 0.217 58 A C 2.256 179.777 177.584 -0.105 0.000 1.175 58 A CA 1.430 53.364 52.037 -0.172 0.000 0.627 58 A CB -0.875 18.050 19.000 -0.124 0.000 0.815 58 A HN 0.490 nan 8.150 nan 0.000 0.443 59 H N -0.189 118.792 119.070 -0.147 0.000 2.521 59 H HA 0.068 4.627 4.556 0.004 0.000 0.286 59 H C 0.985 176.276 175.328 -0.062 0.000 1.034 59 H CA 1.118 57.114 56.048 -0.086 0.000 1.278 59 H CB 0.016 29.736 29.762 -0.070 0.000 1.386 59 H HN 0.420 nan 8.280 nan 0.000 0.567 60 L N 0.593 121.754 121.223 -0.104 0.000 2.653 60 L HA 0.075 4.418 4.340 0.004 0.000 0.231 60 L C 0.233 177.114 176.870 0.019 0.000 1.153 60 L CA 0.168 54.986 54.840 -0.036 0.000 0.933 60 L CB 0.127 42.160 42.059 -0.045 0.000 1.175 60 L HN 0.159 nan 8.230 nan 0.000 0.473 61 E N 0.146 120.306 120.200 -0.068 0.000 2.476 61 E HA -0.209 4.143 4.350 0.004 0.000 0.251 61 E C 0.395 177.022 176.600 0.045 0.000 1.130 61 E CA 0.482 56.878 56.400 -0.007 0.000 0.736 61 E CB -1.105 28.626 29.700 0.052 0.000 1.298 61 E HN 0.437 nan 8.360 nan 0.000 0.400 62 S N -0.745 114.881 115.700 -0.122 0.000 2.614 62 S HA 0.532 5.004 4.470 0.004 0.000 0.265 62 S C 0.686 175.261 174.600 -0.043 0.000 1.303 62 S CA 0.059 58.194 58.200 -0.109 0.000 1.000 62 S CB 1.367 64.169 63.200 -0.664 0.000 0.935 62 S HN 0.382 nan 8.310 nan 0.000 0.551 63 G N 0.387 109.210 108.800 0.037 0.000 2.642 63 G HA2 0.739 4.702 3.960 0.004 0.000 0.291 63 G HA3 0.739 4.702 3.960 0.004 0.000 0.291 63 G C -1.003 173.874 174.900 -0.039 0.000 1.345 63 G CA -0.340 44.746 45.100 -0.025 0.000 1.043 63 G HN 1.179 nan 8.290 nan 0.000 0.528 64 A N -0.260 122.507 122.820 -0.089 0.000 2.459 64 A HA 0.568 4.891 4.320 0.004 0.000 0.296 64 A C -1.648 175.849 177.584 -0.146 0.000 1.039 64 A CA -0.515 51.463 52.037 -0.098 0.000 0.698 64 A CB 1.941 20.874 19.000 -0.112 0.000 1.261 64 A HN 0.633 nan 8.150 nan 0.000 0.405 65 D N 1.694 121.998 120.400 -0.160 0.000 2.373 65 D HA 0.539 5.182 4.640 0.004 0.000 0.227 65 D C -0.372 175.834 176.300 -0.157 0.000 1.091 65 D CA 0.020 53.927 54.000 -0.155 0.000 0.840 65 D CB 0.571 41.280 40.800 -0.152 0.000 1.060 65 D HN 0.506 nan 8.370 nan 0.000 0.502 66 C N 2.725 121.954 119.300 -0.117 0.000 2.454 66 C HA 0.568 5.030 4.460 0.004 0.000 0.336 66 C C 1.061 176.073 174.990 0.037 0.000 1.189 66 C CA -0.810 58.134 59.018 -0.122 0.000 1.877 66 C CB 1.429 29.015 27.740 -0.256 0.000 2.348 66 C HN 0.596 nan 8.230 nan 0.000 0.508 67 V N 1.825 121.764 119.914 0.040 0.000 3.330 67 V HA 0.325 4.448 4.120 0.004 0.000 0.309 67 V C 0.223 176.503 176.094 0.310 0.000 1.481 67 V CA 0.615 63.055 62.300 0.232 0.000 1.068 67 V CB -0.137 31.750 31.823 0.106 0.000 0.935 67 V HN 1.069 nan 8.190 nan 0.000 0.453 68 S N -1.219 114.488 115.700 0.013 0.000 2.567 68 S HA 0.357 4.829 4.470 0.004 0.000 0.270 68 S C 0.137 174.532 174.600 -0.342 0.000 1.152 68 S CA 0.001 58.181 58.200 -0.034 0.000 0.835 68 S CB 1.368 64.582 63.200 0.024 0.000 1.115 68 S HN 0.088 nan 8.310 nan 0.000 0.459 69 I N 2.388 122.825 120.570 -0.222 0.000 2.361 69 I HA 0.123 4.295 4.170 0.004 0.000 0.251 69 I C 2.132 178.147 176.117 -0.170 0.000 1.133 69 I CA 2.292 63.437 61.300 -0.257 0.000 1.413 69 I CB -1.016 36.917 38.000 -0.113 0.000 1.073 69 I HN 0.952 nan 8.210 nan 0.000 0.424 70 G N -0.193 108.555 108.800 -0.087 0.000 2.440 70 G HA2 -0.245 3.718 3.960 0.004 0.000 0.218 70 G HA3 -0.245 3.718 3.960 0.004 0.000 0.218 70 G C 1.559 176.399 174.900 -0.099 0.000 1.154 70 G CA 0.863 45.926 45.100 -0.061 0.000 0.767 70 G HN 0.535 nan 8.290 nan 0.000 0.552 71 E N -0.083 120.036 120.200 -0.135 0.000 2.152 71 E HA 0.015 4.367 4.350 0.004 0.000 0.192 71 E C 2.527 179.014 176.600 -0.188 0.000 0.983 71 E CA 0.285 56.597 56.400 -0.147 0.000 0.818 71 E CB -0.073 29.538 29.700 -0.148 0.000 0.758 71 E HN 0.479 nan 8.360 nan 0.000 0.467 72 I N 1.352 121.762 120.570 -0.267 0.000 2.226 72 I HA -0.295 3.878 4.170 0.004 0.000 0.245 72 I C 2.489 178.493 176.117 -0.189 0.000 1.100 72 I CA 1.224 62.359 61.300 -0.276 0.000 1.374 72 I CB -0.310 37.456 38.000 -0.390 0.000 1.057 72 I HN 0.121 nan 8.210 nan 0.000 0.413 73 Q N 0.453 120.158 119.800 -0.159 0.000 2.084 73 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 73 Q C 2.393 178.336 176.000 -0.094 0.000 0.978 73 Q CA 1.342 57.079 55.803 -0.110 0.000 0.844 73 Q CB -0.151 28.541 28.738 -0.076 0.000 0.898 73 Q HN 0.485 nan 8.270 nan 0.000 0.426 74 R N 0.437 120.881 120.500 -0.093 0.000 2.080 74 R HA -0.149 4.194 4.340 0.004 0.000 0.236 74 R C 2.379 178.626 176.300 -0.089 0.000 1.137 74 R CA 1.310 57.362 56.100 -0.080 0.000 0.943 74 R CB -0.517 29.738 30.300 -0.075 0.000 0.846 74 R HN 0.221 nan 8.270 nan 0.000 0.431 75 A N 1.317 124.072 122.820 -0.107 0.000 1.892 75 A HA -0.183 4.140 4.320 0.004 0.000 0.218 75 A C 2.224 179.737 177.584 -0.118 0.000 1.188 75 A CA 1.419 53.388 52.037 -0.113 0.000 0.631 75 A CB -0.716 18.204 19.000 -0.133 0.000 0.822 75 A HN 0.210 nan 8.150 nan 0.000 0.447 76 L N -0.899 120.252 121.223 -0.121 0.000 2.083 76 L HA -0.186 4.156 4.340 0.004 0.000 0.209 76 L C 2.654 179.469 176.870 -0.092 0.000 1.083 76 L CA 1.907 56.678 54.840 -0.115 0.000 0.752 76 L CB -0.385 41.607 42.059 -0.111 0.000 0.899 76 L HN 0.473 nan 8.230 nan 0.000 0.433 77 K N 0.354 120.706 120.400 -0.080 0.000 2.211 77 K HA -0.111 4.212 4.320 0.004 0.000 0.203 77 K C 1.828 178.390 176.600 -0.063 0.000 1.050 77 K CA 1.079 57.328 56.287 -0.063 0.000 0.945 77 K CB 0.055 32.522 32.500 -0.055 0.000 0.732 77 K HN 0.278 nan 8.250 nan 0.000 0.451 78 A N -0.172 122.603 122.820 -0.075 0.000 2.218 78 A HA 0.221 4.543 4.320 0.004 0.000 0.209 78 A C 1.238 178.775 177.584 -0.079 0.000 1.168 78 A CA 0.771 52.762 52.037 -0.076 0.000 0.804 78 A CB -0.047 18.899 19.000 -0.090 0.000 0.834 78 A HN 0.498 nan 8.150 nan 0.000 0.482 79 G N -1.051 107.698 108.800 -0.085 0.000 2.168 79 G HA2 -0.160 3.802 3.960 0.004 0.000 0.197 79 G HA3 -0.160 3.802 3.960 0.004 0.000 0.197 79 G C 0.079 174.909 174.900 -0.116 0.000 0.997 79 G CA -0.046 45.003 45.100 -0.086 0.000 0.658 79 G HN 0.365 nan 8.290 nan 0.000 0.513 80 I N 1.724 122.212 120.570 -0.137 0.000 2.529 80 I HA 0.203 4.375 4.170 0.004 0.000 0.284 80 I C 0.616 176.598 176.117 -0.226 0.000 1.082 80 I CA -0.499 60.700 61.300 -0.170 0.000 1.406 80 I CB 0.712 38.618 38.000 -0.157 0.000 1.405 80 I HN -0.129 nan 8.210 nan 0.000 0.548 81 K N 8.627 128.837 120.400 -0.318 0.000 2.412 81 K HA 0.116 4.439 4.320 0.004 0.000 0.281 81 K C -1.469 174.810 176.600 -0.534 0.000 1.027 81 K CA -1.625 54.327 56.287 -0.558 0.000 0.989 81 K CB 0.379 32.249 32.500 -1.051 0.000 0.935 81 K HN 0.333 nan 8.250 nan 0.000 0.475 82 P HA -0.189 nan 4.420 nan 0.000 0.216 82 P C 0.930 178.105 177.300 -0.209 0.000 1.150 82 P CA 1.594 64.540 63.100 -0.256 0.000 0.843 82 P CB -0.189 31.425 31.700 -0.143 0.000 0.787 83 Y N -1.031 119.233 120.300 -0.060 0.000 2.632 83 Y HA 0.172 4.725 4.550 0.004 0.000 0.301 83 Y C 1.713 177.553 175.900 -0.099 0.000 1.172 83 Y CA -0.239 57.825 58.100 -0.060 0.000 1.328 83 Y CB -1.137 37.316 38.460 -0.012 0.000 1.016 83 Y HN -0.157 nan 8.280 nan 0.000 0.529 84 R N 0.514 120.931 120.500 -0.139 0.000 2.543 84 R HA 0.384 4.727 4.340 0.004 0.000 0.323 84 R C -0.584 175.599 176.300 -0.195 0.000 1.002 84 R CA -0.114 55.916 56.100 -0.116 0.000 1.106 84 R CB 0.578 30.820 30.300 -0.095 0.000 1.280 84 R HN 0.313 nan 8.270 nan 0.000 0.549 85 I N 2.346 122.780 120.570 -0.227 0.000 2.321 85 I HA 0.193 4.366 4.170 0.004 0.000 0.291 85 I C 0.066 175.996 176.117 -0.311 0.000 0.998 85 I CA -1.021 60.136 61.300 -0.237 0.000 1.227 85 I CB 1.837 39.714 38.000 -0.205 0.000 1.368 85 I HN -0.227 nan 8.210 nan 0.000 0.466 86 V N 4.025 123.744 119.914 -0.326 0.000 2.555 86 V HA 0.540 4.663 4.120 0.004 0.000 0.302 86 V C -0.934 175.115 176.094 -0.075 0.000 1.038 86 V CA -0.668 61.394 62.300 -0.396 0.000 0.887 86 V CB 2.076 33.534 31.823 -0.608 0.000 0.991 86 V HN 0.529 nan 8.190 nan 0.000 0.434 87 F N 3.450 123.307 119.950 -0.154 0.000 2.347 87 F HA 0.777 5.307 4.527 0.006 0.000 0.366 87 F C 0.203 175.967 175.800 -0.060 0.000 1.107 87 F CA -0.795 57.149 58.000 -0.093 0.000 1.058 87 F CB 1.047 40.005 39.000 -0.071 0.000 1.236 87 F HN 0.729 nan 8.300 nan 0.000 0.456 88 S N 2.391 118.202 115.700 0.186 0.000 2.758 88 S HA 0.934 5.407 4.470 0.004 0.000 0.292 88 S C -0.301 174.247 174.600 -0.087 0.000 1.131 88 S CA -0.106 58.056 58.200 -0.063 0.000 0.997 88 S CB 1.570 64.714 63.200 -0.092 0.000 1.111 88 S HN 1.156 nan 8.310 nan 0.000 0.552 89 G N -0.475 108.276 108.800 -0.081 0.000 2.760 89 G HA2 0.015 3.977 3.960 0.004 0.000 0.540 89 G HA3 0.015 3.977 3.960 0.004 0.000 0.540 89 G C -0.218 174.654 174.900 -0.047 0.000 1.476 89 G CA -0.310 44.773 45.100 -0.027 0.000 0.949 89 G HN 0.653 nan 8.290 nan 0.000 0.633 90 V N 1.872 121.815 119.914 0.048 0.000 3.129 90 V HA 0.425 4.547 4.120 0.004 0.000 0.259 90 V C 1.713 177.788 176.094 -0.032 0.000 1.116 90 V CA 2.516 64.817 62.300 0.001 0.000 1.127 90 V CB 0.071 31.885 31.823 -0.016 0.000 0.742 90 V HN 1.674 nan 8.190 nan 0.000 0.474 91 G N 0.458 109.251 108.800 -0.011 0.000 4.547 91 G HA2 0.242 4.204 3.960 0.004 0.000 0.301 91 G HA3 0.242 4.204 3.960 0.004 0.000 0.301 91 G C -0.003 174.899 174.900 0.003 0.000 1.240 91 G CA -0.546 44.550 45.100 -0.008 0.000 0.970 91 G HN 0.449 nan 8.290 nan 0.000 0.574 92 K N 1.241 121.610 120.400 -0.052 0.000 2.401 92 K HA 0.334 4.656 4.320 0.004 0.000 0.278 92 K C 0.730 177.341 176.600 0.018 0.000 1.018 92 K CA -0.060 56.209 56.287 -0.030 0.000 0.981 92 K CB 1.034 33.379 32.500 -0.258 0.000 0.933 92 K HN 0.354 nan 8.250 nan 0.000 0.477 93 S N 1.196 116.950 115.700 0.090 0.000 2.672 93 S HA 0.361 4.834 4.470 0.004 0.000 0.276 93 S C 1.272 175.934 174.600 0.102 0.000 1.207 93 S CA -0.404 57.852 58.200 0.094 0.000 1.002 93 S CB 1.655 64.934 63.200 0.133 0.000 0.998 93 S HN 0.627 nan 8.310 nan 0.000 0.542 94 A N 1.046 123.922 122.820 0.094 0.000 1.948 94 A HA -0.057 4.266 4.320 0.004 0.000 0.220 94 A C 1.795 179.457 177.584 0.130 0.000 1.177 94 A CA 1.839 53.929 52.037 0.088 0.000 0.636 94 A CB -1.219 17.829 19.000 0.080 0.000 0.815 94 A HN 0.966 nan 8.150 nan 0.000 0.449 95 F N 0.924 120.897 119.950 0.038 0.000 2.102 95 F HA -0.137 4.392 4.527 0.004 0.000 0.298 95 F C 2.188 178.028 175.800 0.067 0.000 1.105 95 F CA 2.114 60.139 58.000 0.041 0.000 1.239 95 F CB -0.403 38.615 39.000 0.031 0.000 0.991 95 F HN 0.388 nan 8.300 nan 0.000 0.474 96 E N 0.384 120.591 120.200 0.011 0.000 2.077 96 E HA -0.202 4.150 4.350 0.004 0.000 0.193 96 E C 2.388 179.038 176.600 0.084 0.000 0.989 96 E CA 1.684 58.088 56.400 0.006 0.000 0.800 96 E CB -0.285 29.582 29.700 0.277 0.000 0.746 96 E HN 0.474 nan 8.360 nan 0.000 0.452 97 I N 1.353 121.974 120.570 0.086 0.000 2.099 97 I HA -0.301 3.872 4.170 0.004 0.000 0.239 97 I C 2.794 178.920 176.117 0.016 0.000 1.066 97 I CA 1.342 62.681 61.300 0.065 0.000 1.324 97 I CB -0.380 37.630 38.000 0.017 0.000 1.037 97 I HN 0.155 nan 8.210 nan 0.000 0.401 98 E N 0.709 120.889 120.200 -0.033 0.000 2.070 98 E HA -0.295 4.058 4.350 0.004 0.000 0.197 98 E C 2.201 178.736 176.600 -0.110 0.000 1.004 98 E CA 1.460 57.828 56.400 -0.053 0.000 0.805 98 E CB 0.015 29.691 29.700 -0.039 0.000 0.744 98 E HN 0.438 nan 8.360 nan 0.000 0.451 99 Q N -0.144 119.505 119.800 -0.252 0.000 2.124 99 Q HA -0.107 4.235 4.340 0.004 0.000 0.202 99 Q C 2.064 177.972 176.000 -0.153 0.000 0.977 99 Q CA 1.359 56.991 55.803 -0.285 0.000 0.850 99 Q CB -0.387 28.021 28.738 -0.549 0.000 0.901 99 Q HN 0.395 nan 8.270 nan 0.000 0.429 100 A N 0.777 123.547 122.820 -0.083 0.000 1.898 100 A HA -0.104 4.218 4.320 0.004 0.000 0.216 100 A C 2.245 179.836 177.584 0.012 0.000 1.181 100 A CA 0.938 52.966 52.037 -0.014 0.000 0.620 100 A CB -0.680 18.427 19.000 0.177 0.000 0.819 100 A HN 0.314 nan 8.150 nan 0.000 0.442 101 L N -0.961 120.278 121.223 0.027 0.000 2.131 101 L HA -0.181 4.162 4.340 0.004 0.000 0.210 101 L C 2.359 179.241 176.870 0.020 0.000 1.092 101 L CA 1.608 56.471 54.840 0.037 0.000 0.759 101 L CB -0.384 41.701 42.059 0.043 0.000 0.903 101 L HN 0.333 nan 8.230 nan 0.000 0.435 102 K N -0.084 120.312 120.400 -0.006 0.000 2.366 102 K HA 0.013 4.336 4.320 0.004 0.000 0.198 102 K C 1.663 178.254 176.600 -0.014 0.000 1.044 102 K CA 0.593 56.875 56.287 -0.008 0.000 0.973 102 K CB 0.150 32.636 32.500 -0.024 0.000 0.767 102 K HN 0.275 nan 8.250 nan 0.000 0.475 103 L N 0.789 121.995 121.223 -0.028 0.000 2.607 103 L HA 0.088 4.430 4.340 0.004 0.000 0.228 103 L C -0.381 176.477 176.870 -0.020 0.000 1.123 103 L CA -0.205 54.612 54.840 -0.038 0.000 0.890 103 L CB -0.176 41.837 42.059 -0.075 0.000 1.103 103 L HN 0.234 nan 8.230 nan 0.000 0.468 104 N N 1.556 120.260 118.700 0.007 0.000 2.725 104 N HA -0.189 4.553 4.740 0.004 0.000 0.251 104 N C 0.106 175.632 175.510 0.026 0.000 1.031 104 N CA 1.012 54.082 53.050 0.033 0.000 0.720 104 N CB -1.665 36.852 38.487 0.050 0.000 0.930 104 N HN 0.525 nan 8.380 nan 0.000 0.543 105 I N -3.444 117.126 120.570 -0.000 0.000 3.378 105 I HA 0.118 4.291 4.170 0.004 0.000 0.284 105 I C 2.069 178.171 176.117 -0.024 0.000 1.157 105 I CA -0.771 60.505 61.300 -0.041 0.000 1.193 105 I CB 0.389 38.347 38.000 -0.071 0.000 1.461 105 I HN -0.041 nan 8.210 nan 0.000 0.674 106 L N 0.492 121.638 121.223 -0.129 0.000 1.976 106 L HA -0.040 4.303 4.340 0.004 0.000 0.209 106 L C 0.259 177.104 176.870 -0.042 0.000 1.071 106 L CA 1.771 56.504 54.840 -0.179 0.000 0.746 106 L CB 0.017 41.766 42.059 -0.517 0.000 0.890 106 L HN 0.815 nan 8.230 nan 0.000 0.432 107 F N -3.351 116.574 119.950 -0.042 0.000 2.770 107 F HA 0.478 5.008 4.527 0.004 0.000 0.313 107 F C -1.557 174.236 175.800 -0.013 0.000 1.154 107 F CA -1.798 56.190 58.000 -0.020 0.000 0.923 107 F CB 0.378 39.355 39.000 -0.040 0.000 1.301 107 F HN -0.365 nan 8.300 nan 0.000 0.449 108 L N 2.659 124.092 121.223 0.350 0.000 2.282 108 L HA 0.462 4.804 4.340 0.004 0.000 0.288 108 L C -0.380 176.542 176.870 0.086 0.000 1.033 108 L CA -0.249 54.688 54.840 0.162 0.000 0.807 108 L CB 1.053 43.125 42.059 0.022 0.000 1.209 108 L HN 0.689 nan 8.230 nan 0.000 0.423 109 N N 2.524 121.239 118.700 0.025 0.000 2.500 109 N HA 0.316 5.059 4.740 0.004 0.000 0.236 109 N C -0.726 174.671 175.510 -0.188 0.000 1.022 109 N CA -0.420 52.553 53.050 -0.128 0.000 0.935 109 N CB 0.889 39.268 38.487 -0.179 0.000 1.147 109 N HN 0.356 nan 8.380 nan 0.000 0.512 110 V N 1.504 121.305 119.914 -0.188 0.000 2.649 110 V HA 0.423 4.545 4.120 0.004 0.000 0.292 110 V C 0.613 176.626 176.094 -0.135 0.000 1.055 110 V CA 0.055 62.254 62.300 -0.169 0.000 1.023 110 V CB 1.414 33.140 31.823 -0.162 0.000 0.992 110 V HN 0.628 nan 8.190 nan 0.000 0.480 111 E N 2.997 123.140 120.200 -0.096 0.000 2.511 111 E HA 0.201 4.553 4.350 0.004 0.000 0.209 111 E C 0.428 177.000 176.600 -0.047 0.000 0.986 111 E CA 0.616 56.990 56.400 -0.042 0.000 0.974 111 E CB 0.940 30.645 29.700 0.009 0.000 1.030 111 E HN 0.919 nan 8.360 nan 0.000 0.490 112 S N -1.214 114.448 115.700 -0.064 0.000 2.579 112 S HA 0.336 4.809 4.470 0.004 0.000 0.272 112 S C 0.111 174.706 174.600 -0.008 0.000 1.141 112 S CA -0.835 57.344 58.200 -0.035 0.000 0.843 112 S CB 0.831 64.014 63.200 -0.028 0.000 1.122 112 S HN 0.113 nan 8.310 nan 0.000 0.468 113 F N 1.124 120.979 119.950 -0.159 0.000 2.186 113 F HA -0.043 4.485 4.527 0.001 0.000 0.299 113 F C 2.328 177.976 175.800 -0.253 0.000 1.090 113 F CA 1.261 59.121 58.000 -0.232 0.000 1.307 113 F CB -0.031 38.819 39.000 -0.249 0.000 1.019 113 F HN 0.692 nan 8.300 nan 0.000 0.489 114 M N 0.093 119.705 119.600 0.020 0.000 2.296 114 M HA -0.219 4.263 4.480 0.004 0.000 0.265 114 M C 2.121 178.391 176.300 -0.050 0.000 1.064 114 M CA 1.595 56.849 55.300 -0.078 0.000 1.109 114 M CB -0.274 32.280 32.600 -0.077 0.000 1.396 114 M HN 0.181 nan 8.290 nan 0.000 0.430 115 E N 0.161 120.342 120.200 -0.033 0.000 2.072 115 E HA -0.216 4.137 4.350 0.004 0.000 0.190 115 E C 1.923 178.507 176.600 -0.028 0.000 0.982 115 E CA 1.001 57.373 56.400 -0.045 0.000 0.803 115 E CB -0.080 29.577 29.700 -0.071 0.000 0.755 115 E HN 0.468 nan 8.360 nan 0.000 0.453 116 L N 1.571 122.788 121.223 -0.009 0.000 2.046 116 L HA -0.178 4.165 4.340 0.004 0.000 0.208 116 L C 2.084 179.004 176.870 0.083 0.000 1.077 116 L CA 1.819 56.677 54.840 0.030 0.000 0.747 116 L CB -0.156 41.917 42.059 0.024 0.000 0.896 116 L HN -0.032 nan 8.230 nan 0.000 0.432 117 K N -1.654 118.742 120.400 -0.005 0.000 2.148 117 K HA -0.082 4.241 4.320 0.004 0.000 0.204 117 K C 1.858 178.488 176.600 0.051 0.000 1.050 117 K CA 1.602 57.891 56.287 0.003 0.000 0.942 117 K CB -0.230 32.157 32.500 -0.189 0.000 0.724 117 K HN 0.365 nan 8.250 nan 0.000 0.446 118 T N 1.673 116.232 114.554 0.009 0.000 2.737 118 T HA -0.058 4.295 4.350 0.004 0.000 0.265 118 T C 1.892 176.607 174.700 0.024 0.000 1.038 118 T CA 1.003 63.107 62.100 0.007 0.000 1.144 118 T CB -0.143 68.717 68.868 -0.012 0.000 0.866 118 T HN 0.117 nan 8.240 nan 0.000 0.434 119 I N 0.989 121.578 120.570 0.032 0.000 2.226 119 I HA -0.165 4.008 4.170 0.004 0.000 0.245 119 I C 2.767 178.930 176.117 0.076 0.000 1.100 119 I CA 1.347 62.672 61.300 0.043 0.000 1.374 119 I CB -0.383 37.639 38.000 0.037 0.000 1.057 119 I HN 0.335 nan 8.210 nan 0.000 0.413 120 E N 0.749 121.027 120.200 0.129 0.000 2.058 120 E HA -0.235 4.117 4.350 0.004 0.000 0.194 120 E C 2.083 178.699 176.600 0.026 0.000 0.997 120 E CA 2.083 58.581 56.400 0.165 0.000 0.801 120 E CB 0.037 29.924 29.700 0.313 0.000 0.746 120 E HN 0.408 nan 8.360 nan 0.000 0.450 121 T N 1.164 115.727 114.554 0.015 0.000 2.720 121 T HA -0.133 4.219 4.350 0.004 0.000 0.268 121 T C 1.885 176.536 174.700 -0.081 0.000 1.037 121 T CA 1.340 63.405 62.100 -0.058 0.000 1.144 121 T CB -0.137 68.720 68.868 -0.019 0.000 0.864 121 T HN 0.206 nan 8.240 nan 0.000 0.444 122 I N 1.033 121.585 120.570 -0.029 0.000 2.286 122 I HA -0.079 4.093 4.170 0.004 0.000 0.245 122 I C 2.915 179.020 176.117 -0.021 0.000 1.104 122 I CA 0.849 62.137 61.300 -0.019 0.000 1.397 122 I CB -0.463 37.541 38.000 0.007 0.000 1.072 122 I HN 0.179 nan 8.210 nan 0.000 0.417 123 A N 0.271 123.094 122.820 0.005 0.000 1.902 123 A HA -0.284 4.038 4.320 0.004 0.000 0.217 123 A C 2.315 179.902 177.584 0.004 0.000 1.181 123 A CA 1.796 53.868 52.037 0.059 0.000 0.623 123 A CB -0.706 18.384 19.000 0.150 0.000 0.818 123 A HN 0.488 nan 8.150 nan 0.000 0.443 124 Q N 0.367 120.004 119.800 -0.272 0.000 2.096 124 Q HA -0.191 4.151 4.340 0.004 0.000 0.204 124 Q C 2.212 178.027 176.000 -0.309 0.000 0.982 124 Q CA 2.346 57.686 55.803 -0.772 0.000 0.850 124 Q CB -0.212 27.781 28.738 -1.242 0.000 0.901 124 Q HN 0.789 nan 8.270 nan 0.000 0.422 125 S N -0.350 115.242 115.700 -0.180 0.000 2.423 125 S HA -0.064 4.409 4.470 0.004 0.000 0.231 125 S C 1.713 176.298 174.600 -0.024 0.000 1.014 125 S CA 0.709 58.858 58.200 -0.085 0.000 0.965 125 S CB -0.206 62.959 63.200 -0.057 0.000 0.785 125 S HN 0.451 nan 8.310 nan 0.000 0.495 126 L N 0.919 122.141 121.223 -0.003 0.000 2.567 126 L HA 0.323 4.665 4.340 0.004 0.000 0.225 126 L C 1.718 178.627 176.870 0.065 0.000 1.119 126 L CA 0.298 55.157 54.840 0.031 0.000 0.871 126 L CB -0.656 41.424 42.059 0.036 0.000 1.036 126 L HN 0.571 nan 8.230 nan 0.000 0.459 127 G N 1.942 110.800 108.800 0.097 0.000 2.221 127 G HA2 -0.288 3.674 3.960 0.004 0.000 0.265 127 G HA3 -0.288 3.674 3.960 0.004 0.000 0.265 127 G C 0.147 175.157 174.900 0.183 0.000 1.041 127 G CA 0.718 45.921 45.100 0.171 0.000 0.807 127 G HN 0.500 nan 8.290 nan 0.000 0.502 128 I N -4.025 116.666 120.570 0.203 0.000 2.957 128 I HA 0.851 5.023 4.170 0.004 0.000 0.310 128 I C -0.256 175.981 176.117 0.200 0.000 1.063 128 I CA -1.763 59.632 61.300 0.158 0.000 1.033 128 I CB 2.074 40.140 38.000 0.110 0.000 1.230 128 I HN -0.069 nan 8.210 nan 0.000 0.447 129 K N 3.377 123.847 120.400 0.117 0.000 2.299 129 K HA 0.617 4.939 4.320 0.004 0.000 0.268 129 K C -0.480 176.185 176.600 0.109 0.000 1.075 129 K CA -0.537 55.806 56.287 0.094 0.000 0.936 129 K CB 1.216 33.727 32.500 0.019 0.000 1.228 129 K HN 0.825 nan 8.250 nan 0.000 0.454 130 A N 4.860 127.761 122.820 0.134 0.000 2.451 130 A HA 0.181 4.504 4.320 0.004 0.000 0.266 130 A C -0.154 177.500 177.584 0.117 0.000 1.119 130 A CA -0.244 51.866 52.037 0.122 0.000 0.786 130 A CB 0.181 19.253 19.000 0.120 0.000 1.061 130 A HN 0.790 nan 8.150 nan 0.000 0.503 131 R N 1.377 121.957 120.500 0.134 0.000 2.316 131 R HA 0.363 4.705 4.340 0.004 0.000 0.314 131 R C -0.374 176.017 176.300 0.153 0.000 1.069 131 R CA 0.126 56.323 56.100 0.161 0.000 0.959 131 R CB 0.172 30.605 30.300 0.222 0.000 0.987 131 R HN 0.766 nan 8.270 nan 0.000 0.446 132 I N -1.630 118.982 120.570 0.070 0.000 2.934 132 I HA 0.589 4.762 4.170 0.004 0.000 0.306 132 I C -0.458 175.517 176.117 -0.237 0.000 1.110 132 I CA -0.666 60.610 61.300 -0.039 0.000 1.019 132 I CB 2.378 40.343 38.000 -0.059 0.000 1.227 132 I HN 0.316 nan 8.210 nan 0.000 0.434 133 S N 3.367 118.808 115.700 -0.431 0.000 2.599 133 S HA 0.801 5.274 4.470 0.004 0.000 0.294 133 S C -1.005 173.367 174.600 -0.380 0.000 1.094 133 S CA -0.702 57.157 58.200 -0.567 0.000 0.931 133 S CB 1.128 63.598 63.200 -1.217 0.000 1.093 133 S HN 0.607 nan 8.310 nan 0.000 0.488 134 I N 2.906 123.293 120.570 -0.305 0.000 2.436 134 I HA 0.449 4.622 4.170 0.004 0.000 0.289 134 I C 0.060 176.146 176.117 -0.053 0.000 1.010 134 I CA -0.695 60.429 61.300 -0.294 0.000 1.098 134 I CB 1.887 39.501 38.000 -0.643 0.000 1.266 134 I HN 0.590 nan 8.210 nan 0.000 0.434 135 R N 7.391 127.883 120.500 -0.013 0.000 2.234 135 R HA 0.418 4.760 4.340 0.004 0.000 0.324 135 R C -0.582 175.804 176.300 0.143 0.000 1.054 135 R CA -0.475 55.728 56.100 0.171 0.000 0.912 135 R CB 0.697 31.108 30.300 0.186 0.000 1.030 135 R HN 0.589 nan 8.270 nan 0.000 0.455 136 I N 1.688 122.366 120.570 0.181 0.000 2.525 136 I HA 0.332 4.504 4.170 0.004 0.000 0.301 136 I C -1.054 175.144 176.117 0.136 0.000 0.992 136 I CA -0.788 60.591 61.300 0.132 0.000 1.162 136 I CB 1.544 39.615 38.000 0.118 0.000 1.332 136 I HN 0.727 nan 8.210 nan 0.000 0.458 137 N N 7.692 126.452 118.700 0.101 0.000 2.500 137 N HA 0.380 5.123 4.740 0.004 0.000 0.236 137 N C -1.822 173.715 175.510 0.045 0.000 1.022 137 N CA -1.548 51.559 53.050 0.094 0.000 0.935 137 N CB 0.863 39.406 38.487 0.093 0.000 1.147 137 N HN 0.476 nan 8.380 nan 0.000 0.512 138 P HA -0.027 nan 4.420 nan 0.000 0.247 138 P C -0.547 176.739 177.300 -0.023 0.000 1.225 138 P CA 0.309 63.383 63.100 -0.042 0.000 0.768 138 P CB -0.143 31.471 31.700 -0.144 0.000 1.020 139 N N 0.322 119.027 118.700 0.008 0.000 2.688 139 N HA -0.177 4.566 4.740 0.004 0.000 0.258 139 N C -1.021 174.491 175.510 0.003 0.000 1.016 139 N CA 0.587 53.645 53.050 0.015 0.000 0.747 139 N CB -1.796 36.698 38.487 0.013 0.000 0.895 139 N HN 0.313 nan 8.380 nan 0.000 0.543 140 I N -0.181 120.390 120.570 0.001 0.000 2.498 140 I HA 0.194 4.367 4.170 0.004 0.000 0.290 140 I C 0.060 176.184 176.117 0.012 0.000 1.032 140 I CA -0.988 60.308 61.300 -0.006 0.000 1.073 140 I CB 1.687 39.666 38.000 -0.035 0.000 1.251 140 I HN 0.113 nan 8.210 nan 0.000 0.426 141 D N 5.248 125.657 120.400 0.015 0.000 2.339 141 D HA 0.158 4.801 4.640 0.004 0.000 0.256 141 D C 0.776 177.090 176.300 0.023 0.000 1.214 141 D CA 0.066 54.080 54.000 0.024 0.000 0.877 141 D CB 1.793 42.605 40.800 0.020 0.000 1.111 141 D HN 0.729 nan 8.370 nan 0.000 0.478 142 A N 4.438 127.275 122.820 0.029 0.000 2.168 142 A HA -0.071 4.251 4.320 0.004 0.000 0.215 142 A C 0.876 178.479 177.584 0.032 0.000 1.152 142 A CA 0.371 52.424 52.037 0.027 0.000 0.716 142 A CB -0.197 18.812 19.000 0.016 0.000 0.794 142 A HN 0.807 nan 8.150 nan 0.000 0.465 143 K N -0.422 119.997 120.400 0.032 0.000 3.372 143 K HA -0.140 4.182 4.320 0.004 0.000 0.272 143 K C 0.032 176.655 176.600 0.039 0.000 1.037 143 K CA 0.836 57.141 56.287 0.030 0.000 0.777 143 K CB -2.138 30.379 32.500 0.027 0.000 1.347 143 K HN 0.577 nan 8.250 nan 0.000 0.460 144 T N -1.653 112.930 114.554 0.048 0.000 2.572 144 T HA 0.200 4.553 4.350 0.004 0.000 0.274 144 T C -1.217 173.536 174.700 0.088 0.000 0.949 144 T CA -0.683 61.461 62.100 0.073 0.000 1.126 144 T CB 1.057 69.973 68.868 0.080 0.000 1.478 144 T HN 0.405 nan 8.240 nan 0.000 0.492 145 H N 2.397 121.486 119.070 0.031 0.000 2.683 145 H HA 0.271 4.829 4.556 0.004 0.000 0.339 145 H C -1.530 173.840 175.328 0.069 0.000 1.081 145 H CA -1.576 54.491 56.048 0.033 0.000 1.432 145 H CB 1.718 31.508 29.762 0.045 0.000 1.462 145 H HN 0.308 nan 8.280 nan 0.000 0.557 146 P HA -0.223 nan 4.420 nan 0.000 0.216 146 P C 1.205 178.800 177.300 0.492 0.000 1.150 146 P CA 1.558 64.781 63.100 0.205 0.000 0.843 146 P CB -0.098 31.629 31.700 0.046 0.000 0.787 147 Y N 0.206 120.843 120.300 0.561 0.000 2.352 147 Y HA -0.044 4.506 4.550 0.001 0.000 0.292 147 Y C 2.237 178.264 175.900 0.212 0.000 1.136 147 Y CA 0.289 58.603 58.100 0.357 0.000 1.227 147 Y CB -0.181 38.505 38.460 0.376 0.000 0.991 147 Y HN -0.032 nan 8.280 nan 0.000 0.545 148 I N -3.589 117.159 120.570 0.298 0.000 3.936 148 I HA 0.279 4.452 4.170 0.004 0.000 0.330 148 I C 0.129 176.317 176.117 0.117 0.000 1.509 148 I CA -0.215 61.144 61.300 0.098 0.000 1.126 148 I CB 0.579 38.515 38.000 -0.106 0.000 1.115 148 I HN -0.205 nan 8.210 nan 0.000 0.424 149 S N 1.438 117.246 115.700 0.181 0.000 2.429 149 S HA 0.474 4.947 4.470 0.004 0.000 0.302 149 S C 0.904 175.611 174.600 0.179 0.000 1.115 149 S CA 0.090 58.373 58.200 0.139 0.000 1.095 149 S CB 0.701 63.982 63.200 0.134 0.000 0.987 149 S HN 0.531 nan 8.310 nan 0.000 0.474 150 T N 0.844 115.486 114.554 0.146 0.000 3.058 150 T HA 0.270 4.623 4.350 0.004 0.000 0.278 150 T C 1.229 176.063 174.700 0.224 0.000 0.974 150 T CA 0.221 62.472 62.100 0.253 0.000 0.893 150 T CB 0.216 69.159 68.868 0.124 0.000 1.138 150 T HN 0.558 nan 8.240 nan 0.000 0.529 151 G N 1.056 109.932 108.800 0.126 0.000 3.042 151 G HA2 0.429 4.392 3.960 0.004 0.000 0.212 151 G HA3 0.429 4.392 3.960 0.004 0.000 0.212 151 G C 0.127 175.079 174.900 0.087 0.000 1.166 151 G CA -0.167 44.994 45.100 0.102 0.000 0.767 151 G HN 0.397 nan 8.290 nan 0.000 0.546 152 L N 0.819 122.101 121.223 0.097 0.000 2.399 152 L HA 0.337 4.680 4.340 0.004 0.000 0.265 152 L C 1.841 178.755 176.870 0.073 0.000 1.089 152 L CA -0.800 54.083 54.840 0.071 0.000 0.802 152 L CB 1.480 43.579 42.059 0.067 0.000 1.180 152 L HN 0.067 nan 8.230 nan 0.000 0.454 153 K N 1.367 121.796 120.400 0.050 0.000 2.280 153 K HA -0.187 4.135 4.320 0.004 0.000 0.202 153 K C 1.199 177.820 176.600 0.036 0.000 1.047 153 K CA 1.482 57.794 56.287 0.041 0.000 0.942 153 K CB -0.401 32.116 32.500 0.028 0.000 0.739 153 K HN 0.735 nan 8.250 nan 0.000 0.457 154 E N 1.060 121.284 120.200 0.040 0.000 2.153 154 E HA -0.110 4.243 4.350 0.004 0.000 0.194 154 E C -0.211 176.405 176.600 0.028 0.000 0.988 154 E CA 0.370 56.790 56.400 0.033 0.000 0.811 154 E CB 0.054 29.780 29.700 0.043 0.000 0.746 154 E HN 0.554 nan 8.360 nan 0.000 0.466 155 N N 0.118 118.849 118.700 0.053 0.000 2.424 155 N HA -0.010 4.733 4.740 0.004 0.000 0.257 155 N C 0.595 176.063 175.510 -0.070 0.000 1.250 155 N CA -0.013 53.059 53.050 0.036 0.000 0.946 155 N CB 0.650 39.253 38.487 0.193 0.000 1.175 155 N HN 0.051 nan 8.380 nan 0.000 0.477 156 K N 0.232 120.454 120.400 -0.296 0.000 2.444 156 K HA 0.109 4.431 4.320 0.004 0.000 0.193 156 K C -0.734 175.611 176.600 -0.425 0.000 1.024 156 K CA 0.371 56.420 56.287 -0.396 0.000 1.077 156 K CB -0.018 32.172 32.500 -0.516 0.000 0.833 156 K HN 0.268 nan 8.250 nan 0.000 0.517 157 F N 2.029 122.007 119.950 0.047 0.000 2.404 157 F HA 0.475 5.005 4.527 0.006 0.000 0.339 157 F C 1.231 177.070 175.800 0.065 0.000 1.105 157 F CA 0.296 58.332 58.000 0.060 0.000 1.087 157 F CB 1.172 40.232 39.000 0.100 0.000 1.143 157 F HN 0.330 nan 8.300 nan 0.000 0.491 158 G N 1.114 110.057 108.800 0.239 0.000 2.796 158 G HA2 0.049 4.011 3.960 0.004 0.000 0.226 158 G HA3 0.049 4.011 3.960 0.004 0.000 0.226 158 G C -1.551 173.397 174.900 0.081 0.000 1.381 158 G CA -0.612 44.581 45.100 0.155 0.000 0.867 158 G HN 0.814 nan 8.290 nan 0.000 0.552 159 V N 0.018 119.967 119.914 0.059 0.000 3.114 159 V HA 0.805 4.928 4.120 0.004 0.000 0.308 159 V C 1.262 177.378 176.094 0.037 0.000 1.168 159 V CA -0.105 62.212 62.300 0.029 0.000 1.015 159 V CB 1.626 33.441 31.823 -0.012 0.000 1.050 159 V HN 2.054 nan 8.190 nan 0.000 0.433 160 G N 0.018 108.835 108.800 0.028 0.000 2.699 160 G HA2 0.213 4.175 3.960 0.004 0.000 0.246 160 G HA3 0.213 4.175 3.960 0.004 0.000 0.246 160 G C 0.633 175.554 174.900 0.033 0.000 1.219 160 G CA 0.419 45.537 45.100 0.030 0.000 0.866 160 G HN 0.937 nan 8.290 nan 0.000 0.572 161 E N -0.162 120.058 120.200 0.034 0.000 2.051 161 E HA -0.164 4.189 4.350 0.004 0.000 0.192 161 E C 2.221 178.846 176.600 0.043 0.000 0.991 161 E CA 1.156 57.581 56.400 0.041 0.000 0.799 161 E CB 0.007 29.725 29.700 0.030 0.000 0.748 161 E HN 0.350 nan 8.360 nan 0.000 0.449 162 K N 0.673 121.093 120.400 0.034 0.000 2.009 162 K HA -0.227 4.095 4.320 0.004 0.000 0.210 162 K C 2.144 178.765 176.600 0.036 0.000 1.049 162 K CA 1.755 58.064 56.287 0.037 0.000 0.929 162 K CB -0.626 31.894 32.500 0.034 0.000 0.714 162 K HN 0.190 nan 8.250 nan 0.000 0.440 163 E N 0.869 121.083 120.200 0.024 0.000 2.118 163 E HA -0.144 4.208 4.350 0.004 0.000 0.195 163 E C 1.818 178.379 176.600 -0.066 0.000 0.992 163 E CA 1.410 57.808 56.400 -0.003 0.000 0.804 163 E CB -0.145 29.555 29.700 0.000 0.000 0.741 163 E HN 0.291 nan 8.360 nan 0.000 0.458 164 A N 0.524 123.335 122.820 -0.016 0.000 1.902 164 A HA -0.127 4.195 4.320 0.004 0.000 0.217 164 A C 2.265 179.928 177.584 0.132 0.000 1.181 164 A CA 1.369 53.415 52.037 0.016 0.000 0.623 164 A CB -0.762 18.306 19.000 0.113 0.000 0.818 164 A HN 0.350 nan 8.150 nan 0.000 0.443 165 L N -0.783 120.518 121.223 0.128 0.000 2.042 165 L HA -0.248 4.094 4.340 0.004 0.000 0.210 165 L C 2.701 179.648 176.870 0.128 0.000 1.076 165 L CA 2.014 56.938 54.840 0.141 0.000 0.749 165 L CB -0.458 41.646 42.059 0.076 0.000 0.893 165 L HN 0.610 nan 8.230 nan 0.000 0.432 166 E N 0.088 120.324 120.200 0.061 0.000 2.047 166 E HA -0.238 4.114 4.350 0.004 0.000 0.191 166 E C 2.363 178.943 176.600 -0.032 0.000 0.987 166 E CA 1.144 57.588 56.400 0.073 0.000 0.799 166 E CB -0.024 29.737 29.700 0.102 0.000 0.752 166 E HN 0.394 nan 8.360 nan 0.000 0.449 167 M N -0.336 119.040 119.600 -0.374 0.000 2.108 167 M HA -0.151 4.331 4.480 0.004 0.000 0.261 167 M C 2.012 178.196 176.300 -0.193 0.000 1.066 167 M CA 1.467 56.337 55.300 -0.717 0.000 1.107 167 M CB -0.297 31.782 32.600 -0.870 0.000 1.356 167 M HN 0.156 nan 8.290 nan 0.000 0.406 168 F N 0.545 120.439 119.950 -0.092 0.000 2.075 168 F HA -0.241 4.288 4.527 0.003 0.000 0.297 168 F C 2.127 177.962 175.800 0.058 0.000 1.113 168 F CA 1.330 59.326 58.000 -0.008 0.000 1.218 168 F CB -0.327 38.665 39.000 -0.014 0.000 0.984 168 F HN 0.021 nan 8.300 nan 0.000 0.472 169 L N -1.900 119.492 121.223 0.282 0.000 2.079 169 L HA -0.278 4.065 4.340 0.004 0.000 0.210 169 L C 2.229 179.232 176.870 0.223 0.000 1.081 169 L CA 1.449 56.413 54.840 0.207 0.000 0.752 169 L CB -0.785 41.380 42.059 0.176 0.000 0.896 169 L HN 0.320 nan 8.230 nan 0.000 0.433 170 W N 0.473 121.828 121.300 0.092 0.000 2.358 170 W HA -0.192 4.472 4.660 0.008 0.000 0.303 170 W C 2.555 179.136 176.519 0.103 0.000 1.208 170 W CA 1.816 59.242 57.345 0.135 0.000 1.274 170 W CB -0.041 29.569 29.460 0.249 0.000 1.138 170 W HN 0.094 nan 8.180 nan 0.000 0.515 171 A N -0.357 122.661 122.820 0.330 0.000 2.014 171 A HA -0.141 4.181 4.320 0.004 0.000 0.218 171 A C 1.929 179.573 177.584 0.101 0.000 1.163 171 A CA 1.654 53.815 52.037 0.207 0.000 0.652 171 A CB -0.686 18.388 19.000 0.125 0.000 0.808 171 A HN 0.337 nan 8.150 nan 0.000 0.449 172 K N 0.302 120.765 120.400 0.104 0.000 2.025 172 K HA -0.133 4.190 4.320 0.004 0.000 0.207 172 K C 1.870 178.460 176.600 -0.016 0.000 1.049 172 K CA 1.563 57.885 56.287 0.058 0.000 0.933 172 K CB -0.178 32.367 32.500 0.076 0.000 0.714 172 K HN 0.429 nan 8.250 nan 0.000 0.438 173 K N 0.723 121.087 120.400 -0.061 0.000 2.097 173 K HA -0.057 4.265 4.320 0.004 0.000 0.206 173 K C 1.220 177.715 176.600 -0.175 0.000 1.049 173 K CA 0.585 56.794 56.287 -0.130 0.000 0.933 173 K CB -0.241 32.142 32.500 -0.195 0.000 0.717 173 K HN 0.024 nan 8.250 nan 0.000 0.442 174 S N -0.042 115.531 115.700 -0.212 0.000 2.560 174 S HA 0.135 4.607 4.470 0.004 0.000 0.284 174 S C 0.837 175.350 174.600 -0.145 0.000 1.327 174 S CA -0.137 57.961 58.200 -0.170 0.000 1.055 174 S CB 1.114 64.253 63.200 -0.102 0.000 0.868 174 S HN 0.323 nan 8.310 nan 0.000 0.506 175 A N 3.910 126.572 122.820 -0.263 0.000 2.238 175 A HA 0.324 4.647 4.320 0.004 0.000 0.210 175 A C 0.670 177.798 177.584 -0.759 0.000 1.179 175 A CA 0.129 51.837 52.037 -0.547 0.000 0.827 175 A CB -0.293 18.251 19.000 -0.761 0.000 0.856 175 A HN 0.811 nan 8.150 nan 0.000 0.488 176 F N -0.739 119.211 119.950 -0.001 0.000 2.683 176 F HA 0.470 4.999 4.527 0.004 0.000 0.306 176 F C -0.011 175.817 175.800 0.047 0.000 1.102 176 F CA -0.141 57.875 58.000 0.026 0.000 1.244 176 F CB 0.282 39.301 39.000 0.033 0.000 1.029 176 F HN -0.077 nan 8.300 nan 0.000 0.545 177 L N 0.320 121.623 121.223 0.133 0.000 2.388 177 L HA 0.527 4.870 4.340 0.004 0.000 0.264 177 L C -0.697 176.218 176.870 0.076 0.000 0.998 177 L CA -0.670 54.245 54.840 0.125 0.000 0.817 177 L CB 2.860 45.015 42.059 0.160 0.000 1.338 177 L HN -0.071 nan 8.230 nan 0.000 0.414 178 E N 4.001 124.251 120.200 0.083 0.000 2.621 178 E HA 0.293 4.645 4.350 0.004 0.000 0.263 178 E C -2.644 174.015 176.600 0.100 0.000 1.033 178 E CA -1.665 54.784 56.400 0.082 0.000 0.778 178 E CB 1.837 31.584 29.700 0.079 0.000 1.426 178 E HN 0.193 nan 8.360 nan 0.000 0.394 179 P HA -0.010 nan 4.420 nan 0.000 0.270 179 P C 0.508 177.925 177.300 0.194 0.000 1.242 179 P CA 0.040 63.238 63.100 0.164 0.000 0.768 179 P CB 1.273 33.166 31.700 0.321 0.000 0.820 180 V N 0.566 120.579 119.914 0.165 0.000 3.398 180 V HA 0.367 4.490 4.120 0.004 0.000 0.298 180 V C 0.341 176.584 176.094 0.248 0.000 1.496 180 V CA 0.046 62.472 62.300 0.209 0.000 1.044 180 V CB 0.183 32.187 31.823 0.301 0.000 0.880 180 V HN 0.573 nan 8.190 nan 0.000 0.443 181 S N 0.059 115.835 115.700 0.126 0.000 2.550 181 S HA 0.793 5.265 4.470 0.004 0.000 0.270 181 S C -1.079 173.588 174.600 0.113 0.000 1.145 181 S CA -0.125 58.125 58.200 0.083 0.000 0.852 181 S CB 2.111 65.158 63.200 -0.254 0.000 1.119 181 S HN 0.746 nan 8.310 nan 0.000 0.465 182 V N 3.804 123.799 119.914 0.135 0.000 2.715 182 V HA 0.725 4.848 4.120 0.004 0.000 0.310 182 V C -0.333 175.772 176.094 0.019 0.000 1.054 182 V CA -0.678 61.715 62.300 0.155 0.000 0.928 182 V CB 1.615 33.511 31.823 0.121 0.000 1.007 182 V HN 1.002 nan 8.190 nan 0.000 0.437 183 H N 3.230 122.260 119.070 -0.066 0.000 3.016 183 H HA 0.735 5.293 4.556 0.003 0.000 0.362 183 H C -2.053 173.297 175.328 0.037 0.000 1.233 183 H CA -0.884 55.093 56.048 -0.118 0.000 1.124 183 H CB 2.461 32.168 29.762 -0.091 0.000 1.850 183 H HN 0.755 nan 8.280 nan 0.000 0.549 184 F N 1.318 120.804 119.950 -0.773 0.000 2.665 184 F HA 0.494 5.024 4.527 0.005 0.000 0.308 184 F C -2.150 173.398 175.800 -0.420 0.000 1.112 184 F CA -0.838 56.928 58.000 -0.389 0.000 0.972 184 F CB 1.621 40.503 39.000 -0.197 0.000 1.295 184 F HN 0.622 nan 8.300 nan 0.000 0.440 185 H N 4.576 123.661 119.070 0.026 0.000 3.277 185 H HA 0.437 4.995 4.556 0.004 0.000 0.329 185 H C -0.128 175.277 175.328 0.128 0.000 1.034 185 H CA -0.728 55.329 56.048 0.014 0.000 1.530 185 H CB 1.352 31.100 29.762 -0.025 0.000 1.837 185 H HN 0.817 nan 8.280 nan 0.000 0.493 186 I N 1.504 121.985 120.570 -0.147 0.000 3.578 186 I HA 0.580 4.753 4.170 0.004 0.000 0.295 186 I C 0.722 176.752 176.117 -0.144 0.000 1.280 186 I CA 0.589 61.846 61.300 -0.072 0.000 1.347 186 I CB 0.280 38.289 38.000 0.014 0.000 1.051 186 I HN 0.596 nan 8.210 nan 0.000 0.460 187 G N 0.178 108.740 108.800 -0.398 0.000 2.320 187 G HA2 0.322 4.284 3.960 0.004 0.000 0.297 187 G HA3 0.322 4.284 3.960 0.004 0.000 0.297 187 G C -1.744 173.084 174.900 -0.120 0.000 1.344 187 G CA -0.075 44.928 45.100 -0.163 0.000 0.851 187 G HN 0.120 nan 8.290 nan 0.000 0.567 188 S N -1.218 114.494 115.700 0.020 0.000 2.600 188 S HA 0.567 5.039 4.470 0.004 0.000 0.300 188 S C 0.260 174.890 174.600 0.049 0.000 1.087 188 S CA 0.818 59.054 58.200 0.061 0.000 0.965 188 S CB 1.631 64.844 63.200 0.022 0.000 1.089 188 S HN 2.080 nan 8.310 nan 0.000 0.496 189 Q N 1.392 121.240 119.800 0.080 0.000 2.463 189 Q HA -0.149 4.193 4.340 0.004 0.000 0.299 189 Q C -1.505 174.537 176.000 0.070 0.000 1.353 189 Q CA 0.705 56.563 55.803 0.093 0.000 0.828 189 Q CB -2.245 26.570 28.738 0.130 0.000 1.157 189 Q HN 0.613 nan 8.270 nan 0.000 0.436 190 L N 1.117 122.371 121.223 0.052 0.000 2.305 190 L HA 0.193 4.535 4.340 0.004 0.000 0.281 190 L C 1.120 178.013 176.870 0.038 0.000 1.085 190 L CA -0.712 54.155 54.840 0.045 0.000 0.813 190 L CB 0.487 42.573 42.059 0.044 0.000 1.157 190 L HN 0.253 nan 8.230 nan 0.000 0.436 191 L N 0.979 122.226 121.223 0.040 0.000 2.638 191 L HA 0.230 4.573 4.340 0.004 0.000 0.232 191 L C 0.288 177.180 176.870 0.037 0.000 1.099 191 L CA 0.673 55.532 54.840 0.032 0.000 0.883 191 L CB -0.336 41.743 42.059 0.034 0.000 1.136 191 L HN 0.603 nan 8.230 nan 0.000 0.492 192 D N 0.306 120.733 120.400 0.045 0.000 2.303 192 D HA 0.165 4.808 4.640 0.004 0.000 0.236 192 D C 0.723 177.064 176.300 0.067 0.000 1.068 192 D CA -0.284 53.746 54.000 0.049 0.000 0.830 192 D CB 2.143 42.968 40.800 0.041 0.000 1.109 192 D HN -0.109 nan 8.370 nan 0.000 0.496 193 L N 3.873 125.143 121.223 0.078 0.000 2.478 193 L HA 0.125 4.468 4.340 0.004 0.000 0.223 193 L C 1.566 178.495 176.870 0.098 0.000 1.140 193 L CA 1.296 56.204 54.840 0.114 0.000 0.842 193 L CB -0.216 41.918 42.059 0.125 0.000 0.953 193 L HN 0.481 nan 8.230 nan 0.000 0.452 194 E N 0.135 120.375 120.200 0.066 0.000 2.047 194 E HA -0.171 4.181 4.350 0.004 0.000 0.191 194 E C -0.496 176.130 176.600 0.044 0.000 0.987 194 E CA 1.410 57.839 56.400 0.049 0.000 0.799 194 E CB -0.990 28.730 29.700 0.033 0.000 0.752 194 E HN 0.470 nan 8.360 nan 0.000 0.449 195 P HA -0.150 nan 4.420 nan 0.000 0.216 195 P C 1.282 178.605 177.300 0.039 0.000 1.150 195 P CA 1.144 64.262 63.100 0.030 0.000 0.837 195 P CB -0.004 31.716 31.700 0.033 0.000 0.786 196 I N -1.229 119.400 120.570 0.099 0.000 2.142 196 I HA -0.213 3.959 4.170 0.004 0.000 0.240 196 I C 2.083 178.276 176.117 0.126 0.000 1.078 196 I CA 1.251 62.656 61.300 0.175 0.000 1.343 196 I CB -0.705 37.468 38.000 0.287 0.000 1.046 196 I HN -0.119 nan 8.210 nan 0.000 0.405 197 I N 0.828 121.456 120.570 0.098 0.000 2.208 197 I HA -0.298 3.874 4.170 0.004 0.000 0.245 197 I C 2.568 178.689 176.117 0.007 0.000 1.097 197 I CA 1.646 62.981 61.300 0.059 0.000 1.363 197 I CB -1.363 36.665 38.000 0.047 0.000 1.051 197 I HN 0.413 nan 8.210 nan 0.000 0.413 198 E N 0.989 121.182 120.200 -0.012 0.000 2.118 198 E HA -0.218 4.135 4.350 0.004 0.000 0.195 198 E C 2.271 178.804 176.600 -0.111 0.000 0.992 198 E CA 1.481 57.855 56.400 -0.044 0.000 0.804 198 E CB 0.092 29.771 29.700 -0.034 0.000 0.741 198 E HN 0.447 nan 8.360 nan 0.000 0.458 199 A N 0.371 123.077 122.820 -0.190 0.000 1.898 199 A HA -0.126 4.197 4.320 0.004 0.000 0.216 199 A C 2.355 179.592 177.584 -0.579 0.000 1.181 199 A CA 1.605 53.358 52.037 -0.472 0.000 0.620 199 A CB -0.457 18.128 19.000 -0.692 0.000 0.819 199 A HN 0.270 nan 8.150 nan 0.000 0.442 200 S N -0.012 115.534 115.700 -0.258 0.000 2.368 200 S HA -0.224 4.248 4.470 0.004 0.000 0.225 200 S C 2.119 176.786 174.600 0.112 0.000 1.030 200 S CA 1.678 59.951 58.200 0.121 0.000 0.999 200 S CB -0.362 62.999 63.200 0.268 0.000 0.844 200 S HN 0.727 nan 8.310 nan 0.000 0.459 201 Q N 0.730 120.534 119.800 0.007 0.000 2.020 201 Q HA -0.106 4.236 4.340 0.004 0.000 0.202 201 Q C 2.168 178.165 176.000 -0.004 0.000 0.982 201 Q CA 1.155 56.956 55.803 -0.004 0.000 0.838 201 Q CB -0.226 28.500 28.738 -0.020 0.000 0.899 201 Q HN 0.246 nan 8.270 nan 0.000 0.423 202 K N 0.333 120.707 120.400 -0.044 0.000 2.032 202 K HA -0.109 4.214 4.320 0.004 0.000 0.209 202 K C 1.985 178.583 176.600 -0.004 0.000 1.048 202 K CA 1.054 57.316 56.287 -0.041 0.000 0.927 202 K CB -0.551 31.901 32.500 -0.080 0.000 0.712 202 K HN 0.019 nan 8.250 nan 0.000 0.441 203 V N 0.603 120.518 119.914 0.001 0.000 2.667 203 V HA -0.143 3.979 4.120 0.004 0.000 0.252 203 V C 2.113 178.397 176.094 0.317 0.000 1.065 203 V CA 1.679 64.052 62.300 0.121 0.000 1.083 203 V CB -0.681 31.188 31.823 0.077 0.000 0.692 203 V HN 0.315 nan 8.190 nan 0.000 0.468 204 A N -0.038 122.967 122.820 0.308 0.000 1.969 204 A HA -0.212 4.110 4.320 0.004 0.000 0.218 204 A C 2.323 179.942 177.584 0.057 0.000 1.169 204 A CA 1.958 54.080 52.037 0.142 0.000 0.635 204 A CB -0.356 18.599 19.000 -0.076 0.000 0.810 204 A HN 0.525 nan 8.150 nan 0.000 0.445 205 K N 0.421 120.846 120.400 0.041 0.000 2.025 205 K HA -0.099 4.223 4.320 0.004 0.000 0.207 205 K C 1.960 178.567 176.600 0.010 0.000 1.049 205 K CA 1.597 57.889 56.287 0.009 0.000 0.933 205 K CB -0.435 32.065 32.500 -0.000 0.000 0.714 205 K HN 0.632 nan 8.250 nan 0.000 0.438 206 I N -1.542 119.044 120.570 0.027 0.000 2.286 206 I HA -0.146 4.026 4.170 0.004 0.000 0.248 206 I C 2.256 178.358 176.117 -0.025 0.000 1.115 206 I CA 1.466 62.769 61.300 0.006 0.000 1.392 206 I CB -0.647 37.368 38.000 0.025 0.000 1.065 206 I HN 0.053 nan 8.210 nan 0.000 0.418 207 A N 2.012 124.850 122.820 0.031 0.000 1.877 207 A HA -0.247 4.075 4.320 0.004 0.000 0.216 207 A C 2.541 180.100 177.584 -0.041 0.000 1.186 207 A CA 2.184 54.226 52.037 0.009 0.000 0.620 207 A CB -0.740 18.364 19.000 0.174 0.000 0.822 207 A HN 0.543 nan 8.150 nan 0.000 0.443 208 K N -0.251 120.135 120.400 -0.025 0.000 2.113 208 K HA -0.181 4.142 4.320 0.004 0.000 0.208 208 K C 2.300 178.869 176.600 -0.051 0.000 1.047 208 K CA 1.772 58.033 56.287 -0.042 0.000 0.928 208 K CB -0.233 32.244 32.500 -0.038 0.000 0.716 208 K HN 0.443 nan 8.250 nan 0.000 0.446 209 S N 0.109 115.778 115.700 -0.051 0.000 2.368 209 S HA -0.102 4.371 4.470 0.004 0.000 0.224 209 S C 1.879 176.429 174.600 -0.085 0.000 1.029 209 S CA 0.840 59.007 58.200 -0.055 0.000 0.988 209 S CB -0.182 62.993 63.200 -0.042 0.000 0.838 209 S HN 0.271 nan 8.310 nan 0.000 0.462 210 L N 1.808 122.947 121.223 -0.140 0.000 2.046 210 L HA 0.062 4.404 4.340 0.004 0.000 0.208 210 L C 2.252 179.028 176.870 -0.157 0.000 1.077 210 L CA 1.564 56.269 54.840 -0.224 0.000 0.747 210 L CB -0.891 40.901 42.059 -0.445 0.000 0.896 210 L HN 0.412 nan 8.230 nan 0.000 0.432 211 I N -0.924 119.575 120.570 -0.118 0.000 2.361 211 I HA -0.267 3.905 4.170 0.004 0.000 0.251 211 I C 2.428 178.510 176.117 -0.059 0.000 1.133 211 I CA 1.040 62.292 61.300 -0.080 0.000 1.413 211 I CB -0.530 37.432 38.000 -0.063 0.000 1.073 211 I HN 0.211 nan 8.210 nan 0.000 0.424 212 A N 0.629 123.416 122.820 -0.055 0.000 2.067 212 A HA -0.016 4.307 4.320 0.004 0.000 0.219 212 A C 2.029 179.592 177.584 -0.034 0.000 1.158 212 A CA 0.957 52.970 52.037 -0.039 0.000 0.661 212 A CB -0.492 18.487 19.000 -0.034 0.000 0.801 212 A HN 0.436 nan 8.150 nan 0.000 0.452 213 L N -1.223 119.974 121.223 -0.042 0.000 2.653 213 L HA 0.254 4.596 4.340 0.004 0.000 0.232 213 L C 1.601 178.458 176.870 -0.022 0.000 1.169 213 L CA 0.471 55.294 54.840 -0.028 0.000 0.951 213 L CB -0.126 41.917 42.059 -0.027 0.000 1.181 213 L HN 0.556 nan 8.230 nan 0.000 0.460 214 G N 0.549 109.332 108.800 -0.027 0.000 2.217 214 G HA2 -0.280 3.682 3.960 0.004 0.000 0.246 214 G HA3 -0.280 3.682 3.960 0.004 0.000 0.246 214 G C 0.360 175.250 174.900 -0.016 0.000 0.990 214 G CA -0.335 44.754 45.100 -0.018 0.000 0.627 214 G HN 0.276 nan 8.290 nan 0.000 0.522 215 I N 2.078 122.628 120.570 -0.033 0.000 2.581 215 I HA 0.159 4.332 4.170 0.004 0.000 0.285 215 I C 0.393 176.492 176.117 -0.031 0.000 1.129 215 I CA 0.027 61.311 61.300 -0.026 0.000 1.397 215 I CB 0.705 38.637 38.000 -0.114 0.000 1.399 215 I HN 0.096 nan 8.210 nan 0.000 0.537 216 D N 8.191 128.593 120.400 0.004 0.000 2.551 216 D HA 0.216 4.858 4.640 0.004 0.000 0.223 216 D C -0.072 176.234 176.300 0.010 0.000 1.144 216 D CA -0.168 53.831 54.000 -0.002 0.000 1.025 216 D CB 0.054 40.857 40.800 0.004 0.000 1.085 216 D HN 0.316 nan 8.370 nan 0.000 0.506 217 L N 2.676 123.896 121.223 -0.006 0.000 2.426 217 L HA 0.300 4.643 4.340 0.004 0.000 0.271 217 L C 1.775 178.626 176.870 -0.032 0.000 1.169 217 L CA -0.255 54.597 54.840 0.020 0.000 0.836 217 L CB 0.930 43.001 42.059 0.020 0.000 1.112 217 L HN 0.261 nan 8.230 nan 0.000 0.465 218 R N 1.918 122.373 120.500 -0.075 0.000 2.513 218 R HA 0.284 4.627 4.340 0.004 0.000 0.245 218 R C -0.681 175.301 176.300 -0.530 0.000 0.908 218 R CA 0.197 56.084 56.100 -0.355 0.000 1.023 218 R CB 0.729 30.697 30.300 -0.553 0.000 1.338 218 R HN 0.357 nan 8.270 nan 0.000 0.575 219 F N -0.419 119.614 119.950 0.138 0.000 2.577 219 F HA 0.453 4.982 4.527 0.004 0.000 0.318 219 F C -0.609 175.322 175.800 0.219 0.000 1.065 219 F CA -1.288 56.821 58.000 0.181 0.000 0.929 219 F CB 1.607 40.759 39.000 0.254 0.000 1.237 219 F HN -0.274 nan 8.300 nan 0.000 0.468 220 F N 2.368 122.466 119.950 0.247 0.000 2.577 220 F HA 0.347 4.877 4.527 0.004 0.000 0.344 220 F C -0.934 174.920 175.800 0.091 0.000 1.145 220 F CA -0.670 57.413 58.000 0.139 0.000 0.996 220 F CB 0.598 39.643 39.000 0.075 0.000 1.248 220 F HN 0.352 nan 8.300 nan 0.000 0.447 221 D N 4.887 125.166 120.400 -0.202 0.000 2.329 221 D HA 0.208 4.850 4.640 0.004 0.000 0.232 221 D C 0.815 176.690 176.300 -0.708 0.000 1.088 221 D CA 0.042 53.916 54.000 -0.210 0.000 0.835 221 D CB 1.918 42.783 40.800 0.109 0.000 1.078 221 D HN 0.447 nan 8.370 nan 0.000 0.495 222 V N 1.922 121.466 119.914 -0.615 0.000 3.649 222 V HA 0.398 4.520 4.120 0.004 0.000 0.275 222 V C 1.154 176.807 176.094 -0.735 0.000 1.281 222 V CA 0.701 62.375 62.300 -1.044 0.000 1.143 222 V CB -0.739 30.877 31.823 -0.346 0.000 0.892 222 V HN 0.719 nan 8.190 nan 0.000 0.441 223 G N 0.137 108.690 108.800 -0.411 0.000 2.601 223 G HA2 0.102 4.064 3.960 0.004 0.000 0.252 223 G HA3 0.102 4.064 3.960 0.004 0.000 0.252 223 G C 0.341 175.317 174.900 0.127 0.000 1.294 223 G CA 0.010 45.077 45.100 -0.055 0.000 0.912 223 G HN 1.373 nan 8.290 nan 0.000 0.574 224 G N -3.087 105.899 108.800 0.310 0.000 3.247 224 G HA2 0.724 4.686 3.960 0.004 0.000 0.163 224 G HA3 0.724 4.686 3.960 0.004 0.000 0.163 224 G C 1.396 176.475 174.900 0.300 0.000 1.206 224 G CA 1.270 46.514 45.100 0.239 0.000 0.918 224 G HN 2.605 nan 8.290 nan 0.000 0.625 225 G N -1.156 107.803 108.800 0.265 0.000 2.218 225 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 225 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 225 G C 0.446 175.395 174.900 0.081 0.000 0.994 225 G CA 0.055 45.244 45.100 0.148 0.000 0.637 225 G HN 0.625 nan 8.290 nan 0.000 0.505 226 I N 2.747 123.349 120.570 0.054 0.000 2.587 226 I HA 0.359 4.532 4.170 0.004 0.000 0.284 226 I C 1.553 177.688 176.117 0.029 0.000 1.134 226 I CA 0.605 61.903 61.300 -0.004 0.000 1.410 226 I CB 0.610 38.564 38.000 -0.076 0.000 1.392 226 I HN 0.208 nan 8.210 nan 0.000 0.545 227 G N 5.821 114.627 108.800 0.011 0.000 2.572 227 G HA2 0.483 4.445 3.960 0.004 0.000 0.261 227 G HA3 0.483 4.445 3.960 0.004 0.000 0.261 227 G C -0.129 174.723 174.900 -0.080 0.000 1.197 227 G CA -0.439 44.657 45.100 -0.007 0.000 0.870 227 G HN 0.563 nan 8.290 nan 0.000 0.548 228 V N -1.843 117.939 119.914 -0.220 0.000 3.177 228 V HA 0.756 4.878 4.120 0.004 0.000 0.319 228 V C 0.645 176.524 176.094 -0.359 0.000 1.125 228 V CA -0.861 61.251 62.300 -0.314 0.000 1.029 228 V CB 1.683 33.242 31.823 -0.441 0.000 1.119 228 V HN 0.606 nan 8.190 nan 0.000 0.452 229 S N 0.151 115.695 115.700 -0.262 0.000 3.729 229 S HA 0.346 4.818 4.470 0.004 0.000 0.235 229 S C 0.438 174.967 174.600 -0.118 0.000 1.367 229 S CA -0.383 57.731 58.200 -0.143 0.000 0.907 229 S CB -1.082 62.081 63.200 -0.062 0.000 1.471 229 S HN 0.698 nan 8.310 nan 0.000 0.476 230 Y N 2.105 122.389 120.300 -0.026 0.000 2.200 230 Y HA 0.019 4.571 4.550 0.003 0.000 0.290 230 Y C 1.733 177.618 175.900 -0.026 0.000 1.137 230 Y CA 0.898 58.951 58.100 -0.078 0.000 1.163 230 Y CB 0.106 38.471 38.460 -0.157 0.000 0.988 230 Y HN 0.552 nan 8.280 nan 0.000 0.518 231 E N 0.158 120.452 120.200 0.156 0.000 2.939 231 E HA 0.137 4.489 4.350 0.004 0.000 0.215 231 E C -0.430 176.213 176.600 0.071 0.000 1.025 231 E CA -0.137 56.328 56.400 0.109 0.000 1.259 231 E CB -0.186 29.579 29.700 0.109 0.000 1.228 231 E HN 0.303 nan 8.360 nan 0.000 0.443 232 N N 1.320 120.052 118.700 0.053 0.000 2.708 232 N HA -0.178 4.564 4.740 0.004 0.000 0.251 232 N C -0.563 174.963 175.510 0.027 0.000 1.123 232 N CA 1.145 54.215 53.050 0.034 0.000 0.739 232 N CB -0.935 37.574 38.487 0.037 0.000 1.113 232 N HN 0.460 nan 8.380 nan 0.000 0.561 233 E N 0.879 121.095 120.200 0.027 0.000 2.369 233 E HA 0.236 4.588 4.350 0.004 0.000 0.255 233 E C 0.276 176.882 176.600 0.008 0.000 1.172 233 E CA -0.322 56.092 56.400 0.023 0.000 0.932 233 E CB 0.753 30.473 29.700 0.032 0.000 1.040 233 E HN 0.148 nan 8.360 nan 0.000 0.454 234 E N 0.666 120.872 120.200 0.010 0.000 2.338 234 E HA 0.147 4.500 4.350 0.004 0.000 0.272 234 E C -0.661 175.938 176.600 -0.001 0.000 1.029 234 E CA -0.032 56.370 56.400 0.004 0.000 0.872 234 E CB 0.904 30.610 29.700 0.009 0.000 1.015 234 E HN 0.296 nan 8.360 nan 0.000 0.417 235 T N 2.688 117.235 114.554 -0.011 0.000 2.902 235 T HA 0.325 4.678 4.350 0.004 0.000 0.283 235 T C 0.597 175.289 174.700 -0.014 0.000 1.009 235 T CA -0.690 61.398 62.100 -0.020 0.000 1.051 235 T CB 0.661 69.507 68.868 -0.037 0.000 0.999 235 T HN 0.312 nan 8.240 nan 0.000 0.474 236 I N 3.274 123.835 120.570 -0.016 0.000 2.664 236 I HA 0.012 4.184 4.170 0.004 0.000 0.284 236 I C 0.951 177.052 176.117 -0.027 0.000 1.154 236 I CA 0.182 61.479 61.300 -0.005 0.000 1.402 236 I CB 0.150 38.144 38.000 -0.009 0.000 1.395 236 I HN 0.395 nan 8.210 nan 0.000 0.545 237 K N 5.750 126.154 120.400 0.006 0.000 2.355 237 K HA 0.081 4.403 4.320 0.004 0.000 0.270 237 K C 0.862 177.463 176.600 0.002 0.000 1.003 237 K CA -0.703 55.586 56.287 0.002 0.000 0.957 237 K CB 1.067 33.593 32.500 0.044 0.000 0.939 237 K HN 0.517 nan 8.250 nan 0.000 0.482 238 L N 2.313 123.499 121.223 -0.061 0.000 2.141 238 L HA -0.172 4.171 4.340 0.004 0.000 0.209 238 L C 2.118 178.970 176.870 -0.031 0.000 1.094 238 L CA 1.703 56.480 54.840 -0.105 0.000 0.763 238 L CB -0.811 41.092 42.059 -0.259 0.000 0.908 238 L HN 0.733 nan 8.230 nan 0.000 0.437 239 Y N 1.161 121.396 120.300 -0.108 0.000 2.181 239 Y HA -0.265 4.288 4.550 0.004 0.000 0.288 239 Y C 2.258 178.120 175.900 -0.063 0.000 1.146 239 Y CA 1.952 59.988 58.100 -0.106 0.000 1.164 239 Y CB 0.027 38.437 38.460 -0.083 0.000 0.982 239 Y HN 0.263 nan 8.280 nan 0.000 0.515 240 D N -1.027 119.439 120.400 0.111 0.000 2.149 240 D HA -0.191 4.451 4.640 0.004 0.000 0.201 240 D C 1.860 178.181 176.300 0.036 0.000 0.972 240 D CA 1.329 55.363 54.000 0.058 0.000 0.835 240 D CB -0.840 40.039 40.800 0.131 0.000 0.966 240 D HN 0.464 nan 8.370 nan 0.000 0.476 241 Y N 2.012 122.274 120.300 -0.063 0.000 2.097 241 Y HA -0.209 4.343 4.550 0.003 0.000 0.282 241 Y C 2.311 178.193 175.900 -0.030 0.000 1.152 241 Y CA 1.889 59.979 58.100 -0.017 0.000 1.136 241 Y CB -0.534 37.923 38.460 -0.005 0.000 0.975 241 Y HN -0.051 nan 8.280 nan 0.000 0.498 242 A N 0.064 122.789 122.820 -0.158 0.000 1.877 242 A HA -0.252 4.070 4.320 0.004 0.000 0.216 242 A C 2.281 179.705 177.584 -0.266 0.000 1.186 242 A CA 1.830 53.619 52.037 -0.414 0.000 0.620 242 A CB -1.013 17.432 19.000 -0.925 0.000 0.822 242 A HN 0.672 nan 8.150 nan 0.000 0.443 243 Q N -0.777 118.823 119.800 -0.333 0.000 2.061 243 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 243 Q C 2.113 178.026 176.000 -0.146 0.000 0.984 243 Q CA 1.652 57.281 55.803 -0.290 0.000 0.846 243 Q CB -0.503 27.996 28.738 -0.398 0.000 0.902 243 Q HN 0.641 nan 8.270 nan 0.000 0.421 244 G N 0.799 109.536 108.800 -0.105 0.000 2.446 244 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 244 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 244 G C 1.360 176.233 174.900 -0.045 0.000 1.168 244 G CA 0.948 46.017 45.100 -0.051 0.000 0.771 244 G HN 0.363 nan 8.290 nan 0.000 0.551 245 I N 0.362 120.895 120.570 -0.062 0.000 2.394 245 I HA -0.073 4.100 4.170 0.004 0.000 0.251 245 I C 2.633 178.740 176.117 -0.017 0.000 1.136 245 I CA 0.441 61.732 61.300 -0.015 0.000 1.425 245 I CB -0.129 37.863 38.000 -0.012 0.000 1.079 245 I HN 0.134 nan 8.210 nan 0.000 0.425 246 L N 0.404 121.623 121.223 -0.007 0.000 2.056 246 L HA -0.185 4.157 4.340 0.004 0.000 0.207 246 L C 2.233 179.067 176.870 -0.059 0.000 1.078 246 L CA 1.162 55.989 54.840 -0.022 0.000 0.749 246 L CB -0.671 41.377 42.059 -0.020 0.000 0.901 246 L HN 0.331 nan 8.230 nan 0.000 0.433 247 N N 0.373 119.038 118.700 -0.059 0.000 2.244 247 N HA -0.106 4.636 4.740 0.004 0.000 0.183 247 N C 1.837 177.310 175.510 -0.062 0.000 1.016 247 N CA 1.390 54.407 53.050 -0.056 0.000 0.866 247 N CB -0.162 38.297 38.487 -0.046 0.000 0.980 247 N HN 0.275 nan 8.380 nan 0.000 0.430 248 A N 0.658 123.441 122.820 -0.062 0.000 2.067 248 A HA 0.040 4.362 4.320 0.004 0.000 0.219 248 A C 1.838 179.340 177.584 -0.138 0.000 1.158 248 A CA 0.619 52.615 52.037 -0.067 0.000 0.661 248 A CB -0.351 18.636 19.000 -0.023 0.000 0.801 248 A HN 0.211 nan 8.150 nan 0.000 0.452 249 L N 0.052 121.163 121.223 -0.185 0.000 2.688 249 L HA 0.104 4.446 4.340 0.004 0.000 0.234 249 L C 0.889 177.654 176.870 -0.176 0.000 1.192 249 L CA -0.300 54.375 54.840 -0.276 0.000 0.984 249 L CB -0.290 41.566 42.059 -0.339 0.000 1.232 249 L HN 0.510 nan 8.230 nan 0.000 0.465 250 Q N 0.779 120.507 119.800 -0.120 0.000 2.263 250 Q HA 0.117 4.459 4.340 0.004 0.000 0.289 250 Q C 1.228 177.176 176.000 -0.086 0.000 1.061 250 Q CA 1.097 56.848 55.803 -0.087 0.000 0.927 250 Q CB 0.419 29.119 28.738 -0.064 0.000 1.154 250 Q HN 0.455 nan 8.270 nan 0.000 0.378 251 G N 3.477 112.232 108.800 -0.076 0.000 2.176 251 G HA2 -0.247 3.716 3.960 0.004 0.000 0.253 251 G HA3 -0.247 3.716 3.960 0.004 0.000 0.253 251 G C -0.138 174.714 174.900 -0.079 0.000 0.979 251 G CA 0.107 45.166 45.100 -0.068 0.000 0.641 251 G HN 0.558 nan 8.290 nan 0.000 0.530 252 L N 1.549 122.708 121.223 -0.107 0.000 2.301 252 L HA 0.398 4.741 4.340 0.004 0.000 0.278 252 L C -0.504 176.302 176.870 -0.107 0.000 1.022 252 L CA -0.817 53.952 54.840 -0.117 0.000 0.854 252 L CB 1.548 43.497 42.059 -0.183 0.000 1.226 252 L HN 0.107 nan 8.230 nan 0.000 0.429 253 D N 5.432 125.786 120.400 -0.077 0.000 2.483 253 D HA 0.408 5.050 4.640 0.004 0.000 0.220 253 D C -0.737 175.523 176.300 -0.067 0.000 1.173 253 D CA 0.233 54.193 54.000 -0.066 0.000 0.964 253 D CB 0.153 40.920 40.800 -0.055 0.000 1.046 253 D HN 0.281 nan 8.370 nan 0.000 0.517 254 L N 1.479 122.664 121.223 -0.063 0.000 2.371 254 L HA 0.422 4.764 4.340 0.004 0.000 0.262 254 L C 0.352 177.215 176.870 -0.012 0.000 1.006 254 L CA -1.053 53.763 54.840 -0.040 0.000 0.818 254 L CB 2.353 44.429 42.059 0.027 0.000 1.354 254 L HN -0.027 nan 8.230 nan 0.000 0.415 255 T N 3.311 117.860 114.554 -0.008 0.000 2.761 255 T HA 0.241 4.593 4.350 0.004 0.000 0.296 255 T C 0.037 174.843 174.700 0.176 0.000 0.934 255 T CA -0.063 62.080 62.100 0.073 0.000 1.091 255 T CB 0.533 69.470 68.868 0.114 0.000 0.896 255 T HN 0.249 nan 8.240 nan 0.000 0.515 256 I N 5.203 125.804 120.570 0.052 0.000 2.474 256 I HA 0.407 4.580 4.170 0.004 0.000 0.287 256 I C -0.625 175.477 176.117 -0.024 0.000 1.048 256 I CA -0.510 60.789 61.300 -0.002 0.000 1.383 256 I CB 0.227 38.065 38.000 -0.269 0.000 1.412 256 I HN 0.619 nan 8.210 nan 0.000 0.531 257 I N 7.245 127.834 120.570 0.032 0.000 2.465 257 I HA 0.334 4.506 4.170 0.004 0.000 0.291 257 I C -0.703 175.403 176.117 -0.018 0.000 1.014 257 I CA -0.511 60.803 61.300 0.022 0.000 1.093 257 I CB 1.875 39.925 38.000 0.085 0.000 1.267 257 I HN 0.503 nan 8.210 nan 0.000 0.431 258 C N 3.908 123.214 119.300 0.010 0.000 2.507 258 C HA 0.358 4.821 4.460 0.004 0.000 0.319 258 C C 0.325 175.327 174.990 0.020 0.000 1.208 258 C CA -0.645 58.415 59.018 0.070 0.000 1.619 258 C CB 1.334 29.215 27.740 0.235 0.000 2.230 258 C HN 0.722 nan 8.230 nan 0.000 0.492 259 E N 2.341 122.547 120.200 0.010 0.000 3.351 259 E HA 0.153 4.505 4.350 0.004 0.000 0.220 259 E C -2.441 174.114 176.600 -0.074 0.000 1.150 259 E CA -1.214 55.162 56.400 -0.040 0.000 1.359 259 E CB 0.353 30.032 29.700 -0.034 0.000 1.365 259 E HN 0.547 nan 8.360 nan 0.000 0.434 260 P HA 0.012 nan 4.420 nan 0.000 0.271 260 P C 0.164 177.409 177.300 -0.090 0.000 1.216 260 P CA 0.356 63.334 63.100 -0.204 0.000 0.771 260 P CB 2.088 33.334 31.700 -0.758 0.000 0.864 261 G N 3.159 111.944 108.800 -0.025 0.000 2.485 261 G HA2 -0.003 3.960 3.960 0.004 0.000 0.192 261 G HA3 -0.003 3.960 3.960 0.004 0.000 0.192 261 G C 1.465 176.414 174.900 0.081 0.000 1.368 261 G CA -0.031 45.040 45.100 -0.048 0.000 0.685 261 G HN 0.422 nan 8.290 nan 0.000 0.608 262 R N 1.023 121.596 120.500 0.121 0.000 2.097 262 R HA -0.145 4.198 4.340 0.004 0.000 0.236 262 R C 2.770 179.152 176.300 0.138 0.000 1.135 262 R CA 2.381 58.582 56.100 0.168 0.000 0.934 262 R CB -0.478 29.995 30.300 0.289 0.000 0.846 262 R HN 0.439 nan 8.270 nan 0.000 0.431 263 S N -0.030 115.748 115.700 0.131 0.000 2.528 263 S HA -0.079 4.394 4.470 0.004 0.000 0.244 263 S C 1.796 176.499 174.600 0.172 0.000 0.982 263 S CA 0.765 59.051 58.200 0.144 0.000 0.953 263 S CB -0.189 63.138 63.200 0.212 0.000 0.754 263 S HN 0.278 nan 8.310 nan 0.000 0.529 264 I N 1.246 121.907 120.570 0.152 0.000 2.628 264 I HA 0.072 4.245 4.170 0.004 0.000 0.255 264 I C 2.283 178.446 176.117 0.075 0.000 1.119 264 I CA 0.922 62.300 61.300 0.130 0.000 1.448 264 I CB -0.573 37.508 38.000 0.134 0.000 1.133 264 I HN 0.445 nan 8.210 nan 0.000 0.438 265 V N -2.185 117.791 119.914 0.103 0.000 3.635 265 V HA 0.440 4.563 4.120 0.004 0.000 0.266 265 V C 2.433 178.620 176.094 0.155 0.000 1.316 265 V CA 0.526 62.883 62.300 0.094 0.000 1.060 265 V CB -0.312 31.557 31.823 0.077 0.000 0.820 265 V HN 0.111 nan 8.190 nan 0.000 0.447 266 A N 1.626 124.541 122.820 0.158 0.000 1.859 266 A HA -0.379 3.944 4.320 0.004 0.000 0.218 266 A C 2.207 179.902 177.584 0.185 0.000 1.242 266 A CA 2.955 55.115 52.037 0.205 0.000 0.661 266 A CB -1.127 17.977 19.000 0.172 0.000 0.842 266 A HN 0.722 nan 8.150 nan 0.000 0.455 267 E N -0.066 120.208 120.200 0.125 0.000 2.130 267 E HA -0.221 4.131 4.350 0.004 0.000 0.196 267 E C 2.058 178.728 176.600 0.118 0.000 0.998 267 E CA 1.800 58.264 56.400 0.106 0.000 0.806 267 E CB -0.198 29.543 29.700 0.068 0.000 0.738 267 E HN 0.749 nan 8.360 nan 0.000 0.459 268 S N -0.614 115.173 115.700 0.145 0.000 2.474 268 S HA 0.006 4.478 4.470 0.004 0.000 0.235 268 S C 0.876 175.586 174.600 0.184 0.000 0.997 268 S CA 0.500 58.809 58.200 0.183 0.000 0.949 268 S CB 0.056 63.392 63.200 0.226 0.000 0.766 268 S HN 0.287 nan 8.310 nan 0.000 0.517 269 G N 0.126 109.002 108.800 0.128 0.000 2.379 269 G HA2 0.619 4.581 3.960 0.004 0.000 0.327 269 G HA3 0.619 4.581 3.960 0.004 0.000 0.327 269 G C -1.129 173.710 174.900 -0.102 0.000 1.145 269 G CA -0.684 44.325 45.100 -0.152 0.000 0.905 269 G HN 0.390 nan 8.290 nan 0.000 0.466 270 E N 0.354 120.444 120.200 -0.182 0.000 2.314 270 E HA 0.262 4.614 4.350 0.004 0.000 0.272 270 E C -1.471 174.984 176.600 -0.243 0.000 0.884 270 E CA -0.962 55.348 56.400 -0.149 0.000 0.753 270 E CB 2.895 32.539 29.700 -0.092 0.000 1.213 270 E HN 0.299 nan 8.360 nan 0.000 0.432 271 L N 4.418 125.415 121.223 -0.377 0.000 2.270 271 L HA 0.304 4.647 4.340 0.004 0.000 0.286 271 L C -1.168 175.369 176.870 -0.555 0.000 1.059 271 L CA -0.460 54.020 54.840 -0.600 0.000 0.839 271 L CB 0.256 41.860 42.059 -0.758 0.000 1.221 271 L HN 0.418 nan 8.230 nan 0.000 0.431 272 I N 4.082 124.278 120.570 -0.624 0.000 2.352 272 I HA 0.337 4.509 4.170 0.004 0.000 0.290 272 I C 0.583 176.301 176.117 -0.664 0.000 1.036 272 I CA -0.001 60.911 61.300 -0.647 0.000 1.336 272 I CB 0.589 38.072 38.000 -0.861 0.000 1.407 272 I HN 0.567 nan 8.210 nan 0.000 0.497 273 T N 6.071 120.337 114.554 -0.480 0.000 2.909 273 T HA 0.351 4.703 4.350 0.004 0.000 0.299 273 T C -0.690 173.816 174.700 -0.323 0.000 1.073 273 T CA -0.526 61.347 62.100 -0.378 0.000 0.999 273 T CB 1.988 70.653 68.868 -0.337 0.000 1.098 273 T HN 0.698 nan 8.240 nan 0.000 0.477 274 Q N 2.838 122.473 119.800 -0.275 0.000 2.214 274 Q HA 0.630 4.973 4.340 0.004 0.000 0.251 274 Q C -0.984 174.898 176.000 -0.197 0.000 0.936 274 Q CA -0.767 54.877 55.803 -0.265 0.000 0.894 274 Q CB 1.361 29.940 28.738 -0.265 0.000 1.252 274 Q HN 0.561 nan 8.270 nan 0.000 0.448 275 V N 5.597 125.400 119.914 -0.185 0.000 2.530 275 V HA 0.046 4.168 4.120 0.004 0.000 0.282 275 V C 0.941 176.913 176.094 -0.204 0.000 1.048 275 V CA 0.159 62.370 62.300 -0.147 0.000 0.997 275 V CB 0.901 32.658 31.823 -0.110 0.000 0.987 275 V HN 0.866 nan 8.190 nan 0.000 0.477 276 L N 4.149 125.216 121.223 -0.259 0.000 2.262 276 L HA 0.311 4.653 4.340 0.004 0.000 0.197 276 L C -0.126 176.278 176.870 -0.778 0.000 1.073 276 L CA 0.708 55.205 54.840 -0.571 0.000 0.800 276 L CB 0.109 41.775 42.059 -0.654 0.000 0.987 276 L HN 0.537 nan 8.230 nan 0.000 0.470 277 Y N -1.594 118.707 120.300 0.001 0.000 2.615 277 Y HA 0.464 5.017 4.550 0.004 0.000 0.341 277 Y C -0.475 175.440 175.900 0.026 0.000 1.089 277 Y CA -1.124 56.981 58.100 0.009 0.000 1.049 277 Y CB 1.569 40.033 38.460 0.007 0.000 1.296 277 Y HN -0.201 nan 8.280 nan 0.000 0.470 278 E N 1.769 122.095 120.200 0.210 0.000 2.210 278 E HA 0.358 4.711 4.350 0.004 0.000 0.266 278 E C -1.489 175.201 176.600 0.149 0.000 0.883 278 E CA -0.910 55.578 56.400 0.146 0.000 0.761 278 E CB 2.864 32.620 29.700 0.095 0.000 1.156 278 E HN 0.507 nan 8.360 nan 0.000 0.412 279 K N 2.750 123.254 120.400 0.174 0.000 2.468 279 K HA 0.465 4.788 4.320 0.004 0.000 0.252 279 K C -1.165 175.567 176.600 0.221 0.000 0.932 279 K CA -0.592 55.797 56.287 0.169 0.000 0.794 279 K CB 1.322 33.908 32.500 0.143 0.000 1.241 279 K HN 0.168 nan 8.250 nan 0.000 0.428 284 K N 1.865 122.253 120.400 -0.020 0.000 2.156 284 K HA 0.447 4.769 4.320 0.004 0.000 0.250 284 K C -0.104 176.375 176.600 -0.203 0.000 0.955 284 K CA -0.441 55.749 56.287 -0.162 0.000 0.855 284 K CB 2.318 34.641 32.500 -0.294 0.000 1.101 284 K HN 0.152 nan 8.250 nan 0.000 0.434 285 R N 1.360 121.680 120.500 -0.300 0.000 2.460 285 R HA 0.444 4.786 4.340 0.004 0.000 0.303 285 R C -1.198 174.882 176.300 -0.366 0.000 0.968 285 R CA -0.364 55.625 56.100 -0.184 0.000 0.889 285 R CB 0.550 30.803 30.300 -0.079 0.000 1.123 285 R HN 0.401 nan 8.270 nan 0.000 0.455 286 F N 3.468 123.430 119.950 0.021 0.000 2.477 286 F HA 0.356 4.885 4.527 0.004 0.000 0.335 286 F C -0.401 175.422 175.800 0.039 0.000 1.130 286 F CA -0.903 57.113 58.000 0.026 0.000 0.948 286 F CB 2.279 41.293 39.000 0.024 0.000 1.154 286 F HN 0.118 nan 8.300 nan 0.000 0.439 287 V N 5.648 125.677 119.914 0.193 0.000 2.304 287 V HA 0.299 4.421 4.120 0.004 0.000 0.269 287 V C 0.145 176.329 176.094 0.151 0.000 1.036 287 V CA -0.549 61.832 62.300 0.134 0.000 0.840 287 V CB 0.611 32.478 31.823 0.072 0.000 1.036 287 V HN 0.534 nan 8.190 nan 0.000 0.466 288 I N 5.529 126.191 120.570 0.153 0.000 2.379 288 I HA 0.270 4.442 4.170 0.004 0.000 0.290 288 I C 0.091 176.250 176.117 0.071 0.000 1.063 288 I CA 0.213 61.596 61.300 0.138 0.000 1.351 288 I CB 1.171 39.287 38.000 0.195 0.000 1.410 288 I HN 0.271 nan 8.210 nan 0.000 0.505 289 V N 5.731 125.700 119.914 0.092 0.000 2.994 289 V HA 0.181 4.304 4.120 0.004 0.000 0.318 289 V C 0.440 176.564 176.094 0.049 0.000 1.085 289 V CA -0.452 61.874 62.300 0.044 0.000 0.998 289 V CB 2.147 34.011 31.823 0.070 0.000 1.063 289 V HN 0.888 nan 8.190 nan 0.000 0.447 290 D N 1.402 121.792 120.400 -0.017 0.000 2.349 290 D HA 0.174 4.816 4.640 0.004 0.000 0.224 290 D C 0.401 176.723 176.300 0.037 0.000 1.029 290 D CA 0.416 54.411 54.000 -0.007 0.000 0.879 290 D CB 0.153 40.921 40.800 -0.054 0.000 0.906 290 D HN 0.505 nan 8.370 nan 0.000 0.528 291 A N -0.413 122.463 122.820 0.093 0.000 2.306 291 A HA 0.769 5.091 4.320 0.004 0.000 0.330 291 A C 0.440 178.268 177.584 0.405 0.000 1.146 291 A CA -0.157 51.982 52.037 0.170 0.000 0.827 291 A CB 1.401 20.412 19.000 0.018 0.000 1.178 291 A HN 0.286 nan 8.150 nan 0.000 0.490 292 G N -0.666 108.334 108.800 0.332 0.000 2.949 292 G HA2 0.462 4.425 3.960 0.004 0.000 0.285 292 G HA3 0.462 4.425 3.960 0.004 0.000 0.285 292 G C 0.686 175.652 174.900 0.111 0.000 1.395 292 G CA -0.080 45.095 45.100 0.125 0.000 0.901 292 G HN 1.083 nan 8.290 nan 0.000 0.519 293 M N 0.512 120.072 119.600 -0.067 0.000 2.267 293 M HA -0.107 4.375 4.480 0.004 0.000 0.263 293 M C 1.916 178.278 176.300 0.103 0.000 1.063 293 M CA 2.222 57.512 55.300 -0.018 0.000 1.090 293 M CB -0.658 31.899 32.600 -0.072 0.000 1.392 293 M HN 0.543 nan 8.290 nan 0.000 0.422 294 N N 0.851 119.645 118.700 0.156 0.000 2.223 294 N HA -0.208 4.534 4.740 0.004 0.000 0.185 294 N C 0.797 176.430 175.510 0.206 0.000 1.016 294 N CA 1.892 55.054 53.050 0.188 0.000 0.863 294 N CB -0.691 37.922 38.487 0.209 0.000 0.983 294 N HN 0.543 nan 8.380 nan 0.000 0.429 295 D N -0.680 119.869 120.400 0.249 0.000 2.213 295 D HA -0.008 4.635 4.640 0.004 0.000 0.205 295 D C -0.409 176.180 176.300 0.482 0.000 0.961 295 D CA 0.571 54.766 54.000 0.326 0.000 0.853 295 D CB 0.060 41.009 40.800 0.249 0.000 0.967 295 D HN 0.233 nan 8.370 nan 0.000 0.496 296 F N 1.385 121.487 119.950 0.252 0.000 2.716 296 F HA 0.224 4.754 4.527 0.005 0.000 0.354 296 F C 0.109 176.009 175.800 0.167 0.000 1.168 296 F CA -0.896 57.253 58.000 0.248 0.000 1.045 296 F CB 1.146 40.315 39.000 0.283 0.000 1.311 296 F HN -0.343 nan 8.300 nan 0.000 0.477 297 L N 5.790 126.892 121.223 -0.203 0.000 2.446 297 L HA 0.228 4.571 4.340 0.004 0.000 0.219 297 L C 2.222 178.837 176.870 -0.426 0.000 1.116 297 L CA 1.187 55.873 54.840 -0.257 0.000 0.844 297 L CB -0.590 41.403 42.059 -0.110 0.000 0.970 297 L HN 0.577 nan 8.230 nan 0.000 0.457 298 R N 0.244 120.318 120.500 -0.709 0.000 2.094 298 R HA -0.191 4.152 4.340 0.004 0.000 0.239 298 R C -0.286 175.871 176.300 -0.238 0.000 1.137 298 R CA 2.078 57.957 56.100 -0.368 0.000 0.943 298 R CB -2.072 27.979 30.300 -0.415 0.000 0.850 298 R HN 0.377 nan 8.270 nan 0.000 0.433 299 P HA -0.171 nan 4.420 nan 0.000 0.215 299 P C 1.513 178.690 177.300 -0.206 0.000 1.157 299 P CA 2.097 65.131 63.100 -0.110 0.000 0.874 299 P CB -0.073 31.620 31.700 -0.011 0.000 0.790 300 S N -1.066 114.475 115.700 -0.265 0.000 2.371 300 S HA -0.067 4.406 4.470 0.004 0.000 0.224 300 S C 2.043 176.431 174.600 -0.354 0.000 1.029 300 S CA 0.771 58.786 58.200 -0.308 0.000 0.978 300 S CB -1.568 61.492 63.200 -0.233 0.000 0.833 300 S HN 0.026 nan 8.310 nan 0.000 0.466 301 L N -0.652 120.329 121.223 -0.404 0.000 2.093 301 L HA 0.014 4.357 4.340 0.004 0.000 0.208 301 L C 1.324 177.797 176.870 -0.662 0.000 1.085 301 L CA 1.470 55.956 54.840 -0.590 0.000 0.755 301 L CB -0.130 41.342 42.059 -0.979 0.000 0.904 301 L HN 0.405 nan 8.230 nan 0.000 0.435 302 Y N -3.014 117.231 120.300 -0.092 0.000 2.588 302 Y HA 0.201 4.753 4.550 0.002 0.000 0.247 302 Y C 0.266 176.271 175.900 0.175 0.000 1.157 302 Y CA -0.833 57.183 58.100 -0.140 0.000 1.215 302 Y CB -0.166 38.100 38.460 -0.323 0.000 1.245 302 Y HN 0.170 nan 8.280 nan 0.000 0.534 303 H N -0.691 118.420 119.070 0.068 0.000 2.820 303 H HA -0.108 4.451 4.556 0.005 0.000 0.295 303 H C 0.538 175.933 175.328 0.112 0.000 1.187 303 H CA -0.123 55.974 56.048 0.082 0.000 1.144 303 H CB -1.391 28.428 29.762 0.095 0.000 1.354 303 H HN 0.435 nan 8.280 nan 0.000 0.395 304 A N 0.824 123.755 122.820 0.186 0.000 2.388 304 A HA 0.504 4.826 4.320 0.004 0.000 0.257 304 A C 0.378 178.082 177.584 0.201 0.000 1.095 304 A CA -0.348 51.784 52.037 0.159 0.000 0.791 304 A CB 0.585 19.665 19.000 0.133 0.000 1.029 304 A HN 0.362 nan 8.150 nan 0.000 0.489 305 K N 2.433 122.925 120.400 0.153 0.000 2.425 305 K HA 0.358 4.680 4.320 0.004 0.000 0.259 305 K C -1.088 175.611 176.600 0.165 0.000 0.978 305 K CA -0.273 56.129 56.287 0.192 0.000 0.883 305 K CB 1.216 33.800 32.500 0.140 0.000 1.110 305 K HN 0.815 nan 8.250 nan 0.000 0.436 306 H N 0.821 119.973 119.070 0.136 0.000 2.463 306 H HA 0.312 4.870 4.556 0.004 0.000 0.332 306 H C -0.023 175.369 175.328 0.106 0.000 1.127 306 H CA -0.865 55.267 56.048 0.140 0.000 1.238 306 H CB 1.905 31.753 29.762 0.142 0.000 1.478 306 H HN 0.688 nan 8.280 nan 0.000 0.499 307 A N 3.512 126.446 122.820 0.189 0.000 2.483 307 A HA 0.271 4.593 4.320 0.004 0.000 0.238 307 A C 0.142 177.763 177.584 0.062 0.000 1.070 307 A CA 0.012 52.117 52.037 0.113 0.000 0.770 307 A CB -0.043 19.012 19.000 0.092 0.000 1.008 307 A HN 0.633 nan 8.150 nan 0.000 0.497 308 I N 1.746 122.334 120.570 0.030 0.000 2.418 308 I HA 0.391 4.563 4.170 0.004 0.000 0.287 308 I C 0.306 176.410 176.117 -0.022 0.000 1.008 308 I CA -0.253 61.033 61.300 -0.024 0.000 1.104 308 I CB 1.495 39.480 38.000 -0.026 0.000 1.264 308 I HN 0.762 nan 8.210 nan 0.000 0.438 309 R N 5.974 126.445 120.500 -0.047 0.000 2.494 309 R HA 0.614 4.957 4.340 0.004 0.000 0.305 309 R C -1.425 174.835 176.300 -0.067 0.000 0.959 309 R CA -0.583 55.495 56.100 -0.037 0.000 0.864 309 R CB 1.999 32.287 30.300 -0.021 0.000 1.159 309 R HN 0.395 nan 8.270 nan 0.000 0.446 310 V N 6.710 126.595 119.914 -0.049 0.000 2.508 310 V HA 0.099 4.222 4.120 0.004 0.000 0.281 310 V C 1.407 177.457 176.094 -0.073 0.000 1.041 310 V CA 0.154 62.416 62.300 -0.064 0.000 1.016 310 V CB 1.307 33.108 31.823 -0.038 0.000 0.984 310 V HN 0.821 nan 8.190 nan 0.000 0.478 311 I N 2.250 122.749 120.570 -0.119 0.000 3.035 311 I HA 0.021 4.194 4.170 0.004 0.000 0.271 311 I C 0.977 177.056 176.117 -0.064 0.000 1.190 311 I CA 0.600 61.799 61.300 -0.168 0.000 1.472 311 I CB 0.150 37.928 38.000 -0.371 0.000 1.116 311 I HN 0.571 nan 8.210 nan 0.000 0.443 312 T N 4.869 119.400 114.554 -0.037 0.000 2.729 312 T HA 0.181 4.534 4.350 0.004 0.000 0.296 312 T C -2.188 172.517 174.700 0.008 0.000 0.928 312 T CA -1.051 61.052 62.100 0.005 0.000 1.045 312 T CB 0.701 69.558 68.868 -0.018 0.000 0.902 312 T HN 0.071 nan 8.240 nan 0.000 0.500 313 P HA 0.160 nan 4.420 nan 0.000 0.257 313 P C -0.502 176.807 177.300 0.015 0.000 1.227 313 P CA 0.294 63.408 63.100 0.024 0.000 0.981 313 P CB 0.335 32.056 31.700 0.035 0.000 1.044 319 I N 3.673 124.256 120.570 0.022 0.000 2.517 319 I HA 0.134 4.306 4.170 0.004 0.000 0.285 319 I C 0.437 176.586 176.117 0.053 0.000 1.106 319 I CA 0.509 61.832 61.300 0.038 0.000 1.402 319 I CB 0.694 38.715 38.000 0.036 0.000 1.399 319 I HN 0.457 nan 8.210 nan 0.000 0.535 320 S N 7.669 123.416 115.700 0.079 0.000 2.685 320 S HA 0.657 5.130 4.470 0.004 0.000 0.282 320 S C -2.931 171.762 174.600 0.155 0.000 1.159 320 S CA -1.583 56.679 58.200 0.103 0.000 0.833 320 S CB 2.079 65.308 63.200 0.049 0.000 1.151 320 S HN 0.314 nan 8.310 nan 0.000 0.485 321 P HA 0.440 nan 4.420 nan 0.000 0.276 321 P C -0.432 176.811 177.300 -0.095 0.000 1.230 321 P CA -0.178 62.928 63.100 0.010 0.000 0.776 321 P CB 0.105 31.843 31.700 0.063 0.000 0.888 322 C N 0.606 119.805 119.300 -0.168 0.000 3.284 322 C HA 0.512 4.975 4.460 0.004 0.000 0.338 322 C C -1.189 173.703 174.990 -0.164 0.000 1.237 322 C CA -0.883 58.034 59.018 -0.169 0.000 1.276 322 C CB 1.140 28.826 27.740 -0.090 0.000 1.601 322 C HN 0.346 nan 8.230 nan 0.000 0.494 323 D N 1.957 122.238 120.400 -0.197 0.000 2.274 323 D HA 0.484 5.126 4.640 0.004 0.000 0.239 323 D C -0.063 176.271 176.300 0.057 0.000 1.104 323 D CA -0.028 53.926 54.000 -0.077 0.000 0.840 323 D CB 1.875 42.622 40.800 -0.088 0.000 1.100 323 D HN 0.575 nan 8.370 nan 0.000 0.477 324 V N 3.592 123.563 119.914 0.096 0.000 2.389 324 V HA 0.298 4.421 4.120 0.004 0.000 0.264 324 V C 0.553 176.791 176.094 0.240 0.000 1.049 324 V CA -0.519 61.884 62.300 0.172 0.000 0.932 324 V CB 0.718 32.646 31.823 0.174 0.000 1.011 324 V HN 0.378 nan 8.190 nan 0.000 0.475 325 V N 2.738 122.782 119.914 0.217 0.000 2.960 325 V HA 1.065 5.188 4.120 0.004 0.000 0.315 325 V C 0.375 176.532 176.094 0.106 0.000 1.087 325 V CA -0.181 62.184 62.300 0.108 0.000 0.982 325 V CB 1.764 33.651 31.823 0.107 0.000 1.039 325 V HN 0.766 nan 8.190 nan 0.000 0.437 326 G N 0.991 109.748 108.800 -0.071 0.000 2.568 326 G HA2 0.670 4.632 3.960 0.004 0.000 0.293 326 G HA3 0.670 4.632 3.960 0.004 0.000 0.293 326 G C -2.288 172.614 174.900 0.003 0.000 1.347 326 G CA -1.224 43.881 45.100 0.009 0.000 1.039 326 G HN 0.640 nan 8.290 nan 0.000 0.523 327 P HA 0.113 nan 4.420 nan 0.000 0.251 327 P C 0.675 177.953 177.300 -0.036 0.000 1.223 327 P CA -0.113 62.989 63.100 0.004 0.000 0.796 327 P CB 0.245 31.958 31.700 0.021 0.000 1.068 328 V N -0.254 119.627 119.914 -0.056 0.000 2.686 328 V HA 0.036 4.159 4.120 0.004 0.000 0.295 328 V C 1.486 177.534 176.094 -0.077 0.000 1.055 328 V CA -0.505 61.741 62.300 -0.091 0.000 1.050 328 V CB 0.269 32.044 31.823 -0.080 0.000 0.984 328 V HN 0.318 nan 8.190 nan 0.000 0.482 329 C N 1.974 121.215 119.300 -0.099 0.000 2.409 329 C HA 0.148 4.610 4.460 0.004 0.000 0.305 329 C C 0.720 175.696 174.990 -0.024 0.000 1.488 329 C CA -0.068 58.911 59.018 -0.065 0.000 1.765 329 C CB -2.560 25.134 27.740 -0.077 0.000 1.649 329 C HN 0.948 nan 8.230 nan 0.000 0.581 330 E N 0.202 120.402 120.200 0.001 0.000 2.212 330 E HA 0.317 4.670 4.350 0.004 0.000 0.270 330 E C 0.595 177.184 176.600 -0.018 0.000 0.956 330 E CA -0.394 56.016 56.400 0.016 0.000 0.825 330 E CB 1.670 31.412 29.700 0.069 0.000 1.167 330 E HN 0.150 nan 8.360 nan 0.000 0.400 331 S N 0.357 116.047 115.700 -0.017 0.000 2.423 331 S HA -0.140 4.332 4.470 0.004 0.000 0.231 331 S C 1.772 176.350 174.600 -0.036 0.000 1.014 331 S CA 1.207 59.395 58.200 -0.021 0.000 0.965 331 S CB -0.062 63.135 63.200 -0.006 0.000 0.785 331 S HN 0.606 nan 8.310 nan 0.000 0.495 332 S N 1.120 116.790 115.700 -0.049 0.000 2.507 332 S HA -0.082 4.391 4.470 0.004 0.000 0.235 332 S C 0.659 175.185 174.600 -0.123 0.000 0.988 332 S CA 0.642 58.789 58.200 -0.089 0.000 0.944 332 S CB -0.397 62.745 63.200 -0.097 0.000 0.762 332 S HN 0.420 nan 8.310 nan 0.000 0.526 333 D N 2.293 122.626 120.400 -0.112 0.000 2.688 333 D HA 0.250 4.893 4.640 0.004 0.000 0.228 333 D C -0.367 175.788 176.300 -0.242 0.000 1.116 333 D CA 0.054 53.938 54.000 -0.192 0.000 1.023 333 D CB -0.266 40.451 40.800 -0.138 0.000 1.100 333 D HN 0.325 nan 8.370 nan 0.000 0.487 334 T N 0.008 114.413 114.554 -0.248 0.000 3.011 334 T HA 0.240 4.593 4.350 0.004 0.000 0.303 334 T C 0.668 175.279 174.700 -0.149 0.000 0.997 334 T CA -0.724 61.277 62.100 -0.165 0.000 1.007 334 T CB 0.225 69.092 68.868 -0.003 0.000 1.017 334 T HN -0.027 nan 8.240 nan 0.000 0.443 335 F N 3.503 123.494 119.950 0.069 0.000 2.113 335 F HA 0.387 4.917 4.527 0.004 0.000 0.297 335 F C 1.085 176.936 175.800 0.086 0.000 1.103 335 F CA 0.544 58.601 58.000 0.096 0.000 1.248 335 F CB 0.169 39.223 39.000 0.091 0.000 0.999 335 F HN 0.393 nan 8.300 nan 0.000 0.475 336 L N 0.052 121.421 121.223 0.242 0.000 2.476 336 L HA 0.325 4.667 4.340 0.004 0.000 0.269 336 L C -0.606 176.302 176.870 0.064 0.000 0.965 336 L CA -0.701 54.224 54.840 0.141 0.000 0.845 336 L CB 1.599 43.732 42.059 0.124 0.000 1.259 336 L HN -0.197 nan 8.230 nan 0.000 0.403 337 K N 2.948 123.371 120.400 0.039 0.000 2.154 337 K HA 0.151 4.474 4.320 0.004 0.000 0.264 337 K C -0.411 176.152 176.600 -0.060 0.000 1.008 337 K CA -0.477 55.807 56.287 -0.005 0.000 0.937 337 K CB 0.560 33.068 32.500 0.013 0.000 1.002 337 K HN 0.580 nan 8.250 nan 0.000 0.469 338 D N 0.751 121.083 120.400 -0.114 0.000 2.779 338 D HA -0.215 4.428 4.640 0.004 0.000 0.223 338 D C -0.540 175.539 176.300 -0.368 0.000 1.227 338 D CA 0.869 54.748 54.000 -0.202 0.000 0.653 338 D CB -0.617 40.111 40.800 -0.120 0.000 0.973 338 D HN 0.585 nan 8.370 nan 0.000 0.402 339 A N 1.129 123.756 122.820 -0.320 0.000 2.257 339 A HA 0.501 4.824 4.320 0.004 0.000 0.289 339 A C 0.165 177.428 177.584 -0.535 0.000 1.095 339 A CA -0.306 51.534 52.037 -0.328 0.000 0.836 339 A CB 0.900 19.834 19.000 -0.109 0.000 1.111 339 A HN 0.370 nan 8.150 nan 0.000 0.497 340 H N 0.483 119.558 119.070 0.009 0.000 2.860 340 H HA 0.569 5.127 4.556 0.004 0.000 0.312 340 H C -1.140 174.190 175.328 0.002 0.000 0.995 340 H CA -0.091 55.959 56.048 0.002 0.000 1.311 340 H CB 0.763 30.528 29.762 0.005 0.000 1.478 340 H HN 0.467 nan 8.280 nan 0.000 0.508 341 L N 4.062 125.333 121.223 0.080 0.000 2.376 341 L HA 0.458 4.801 4.340 0.004 0.000 0.258 341 L C -2.367 174.526 176.870 0.038 0.000 1.013 341 L CA -2.168 52.699 54.840 0.046 0.000 0.822 341 L CB 3.222 45.290 42.059 0.015 0.000 1.388 341 L HN 0.330 nan 8.230 nan 0.000 0.413 342 P HA 0.036 nan 4.420 nan 0.000 0.274 342 P C -0.933 176.375 177.300 0.014 0.000 1.246 342 P CA -0.331 62.780 63.100 0.019 0.000 0.795 342 P CB 0.738 32.446 31.700 0.013 0.000 1.006 343 E N 0.798 121.006 120.200 0.014 0.000 2.376 343 E HA 0.160 4.512 4.350 0.004 0.000 0.266 343 E C -0.657 175.947 176.600 0.006 0.000 1.009 343 E CA -0.114 56.294 56.400 0.013 0.000 0.902 343 E CB 0.009 29.718 29.700 0.015 0.000 0.972 343 E HN 0.303 nan 8.360 nan 0.000 0.439 344 L N 3.585 124.810 121.223 0.004 0.000 2.313 344 L HA 0.491 4.833 4.340 0.004 0.000 0.268 344 L C -0.044 176.823 176.870 -0.006 0.000 1.010 344 L CA -0.824 54.011 54.840 -0.009 0.000 0.814 344 L CB 1.706 43.752 42.059 -0.021 0.000 1.304 344 L HN 0.638 nan 8.230 nan 0.000 0.441 345 E N -0.101 120.087 120.200 -0.019 0.000 2.359 345 E HA 0.514 4.867 4.350 0.004 0.000 0.266 345 E C -2.774 173.797 176.600 -0.047 0.000 0.920 345 E CA -2.552 53.837 56.400 -0.018 0.000 0.788 345 E CB 1.380 31.074 29.700 -0.011 0.000 1.279 345 E HN 0.171 nan 8.360 nan 0.000 0.438 346 P HA -0.008 nan 4.420 nan 0.000 0.258 346 P C 0.532 177.769 177.300 -0.105 0.000 1.172 346 P CA 1.901 64.939 63.100 -0.103 0.000 0.762 346 P CB 0.352 32.000 31.700 -0.087 0.000 0.764 347 G N 2.445 111.161 108.800 -0.141 0.000 2.259 347 G HA2 -0.172 3.790 3.960 0.004 0.000 0.217 347 G HA3 -0.172 3.790 3.960 0.004 0.000 0.217 347 G C 0.009 174.804 174.900 -0.175 0.000 1.001 347 G CA -0.455 44.556 45.100 -0.149 0.000 0.627 347 G HN 0.478 nan 8.290 nan 0.000 0.501 348 D N 1.881 122.197 120.400 -0.141 0.000 2.443 348 D HA 0.416 5.058 4.640 0.004 0.000 0.239 348 D C 0.464 176.641 176.300 -0.206 0.000 1.136 348 D CA 0.517 54.433 54.000 -0.140 0.000 0.879 348 D CB 0.772 41.517 40.800 -0.091 0.000 1.195 348 D HN 0.170 nan 8.370 nan 0.000 0.443 349 K N 1.974 122.236 120.400 -0.229 0.000 2.164 349 K HA 0.579 4.901 4.320 0.004 0.000 0.258 349 K C 0.265 176.741 176.600 -0.205 0.000 0.951 349 K CA -0.698 55.411 56.287 -0.297 0.000 0.844 349 K CB 1.882 34.111 32.500 -0.451 0.000 1.099 349 K HN 0.522 nan 8.250 nan 0.000 0.435 350 I N -2.309 118.124 120.570 -0.228 0.000 2.969 350 I HA 0.803 4.975 4.170 0.004 0.000 0.307 350 I C -1.227 174.739 176.117 -0.252 0.000 1.149 350 I CA -1.146 60.033 61.300 -0.202 0.000 1.008 350 I CB 2.566 40.463 38.000 -0.171 0.000 1.232 350 I HN 0.491 nan 8.210 nan 0.000 0.435 351 A N 5.348 128.034 122.820 -0.223 0.000 2.356 351 A HA 0.768 5.091 4.320 0.004 0.000 0.310 351 A C -0.813 176.634 177.584 -0.229 0.000 1.075 351 A CA -0.616 51.274 52.037 -0.245 0.000 0.746 351 A CB 1.054 19.944 19.000 -0.184 0.000 1.221 351 A HN 0.693 nan 8.150 nan 0.000 0.443 352 I N 2.423 122.801 120.570 -0.321 0.000 2.325 352 I HA 0.180 4.353 4.170 0.004 0.000 0.291 352 I C 0.436 176.427 176.117 -0.210 0.000 1.019 352 I CA -0.065 61.048 61.300 -0.311 0.000 1.302 352 I CB 1.170 38.831 38.000 -0.566 0.000 1.401 352 I HN 0.736 nan 8.210 nan 0.000 0.485 353 E N 5.774 125.945 120.200 -0.049 0.000 2.349 353 E HA 0.194 4.546 4.350 0.004 0.000 0.262 353 E C -0.244 176.484 176.600 0.212 0.000 1.088 353 E CA -0.657 55.775 56.400 0.053 0.000 0.899 353 E CB 0.557 30.304 29.700 0.078 0.000 1.044 353 E HN 0.344 nan 8.360 nan 0.000 0.420 354 K N -0.260 120.265 120.400 0.207 0.000 3.156 354 K HA -0.182 4.140 4.320 0.004 0.000 0.266 354 K C 0.366 177.266 176.600 0.500 0.000 0.966 354 K CA 0.515 57.001 56.287 0.332 0.000 0.719 354 K CB -1.863 30.860 32.500 0.372 0.000 1.333 354 K HN 0.374 nan 8.250 nan 0.000 0.468 355 V N -3.751 116.306 119.914 0.239 0.000 3.271 355 V HA 0.241 4.364 4.120 0.004 0.000 0.327 355 V C 1.599 177.832 176.094 0.232 0.000 1.389 355 V CA 0.719 63.112 62.300 0.155 0.000 1.156 355 V CB 0.926 32.574 31.823 -0.291 0.000 1.103 355 V HN 0.330 nan 8.190 nan 0.000 0.453 356 G N 0.476 109.421 108.800 0.243 0.000 2.572 356 G HA2 0.383 4.346 3.960 0.004 0.000 0.216 356 G HA3 0.383 4.346 3.960 0.004 0.000 0.216 356 G C 0.603 175.642 174.900 0.231 0.000 1.133 356 G CA 0.641 45.914 45.100 0.288 0.000 0.791 356 G HN 0.991 nan 8.290 nan 0.000 0.538 357 A N -0.776 122.181 122.820 0.229 0.000 2.331 357 A HA 0.621 4.943 4.320 0.004 0.000 0.320 357 A C -0.078 177.599 177.584 0.155 0.000 1.138 357 A CA -0.823 51.238 52.037 0.040 0.000 0.790 357 A CB 0.551 19.593 19.000 0.069 0.000 1.206 357 A HN 0.630 nan 8.150 nan 0.000 0.470 358 Y N 0.333 120.752 120.300 0.198 0.000 3.721 358 Y HA -0.324 4.229 4.550 0.006 0.000 0.218 358 Y C 1.441 177.492 175.900 0.252 0.000 1.188 358 Y CA 1.073 59.284 58.100 0.185 0.000 1.607 358 Y CB -1.668 36.892 38.460 0.167 0.000 1.496 358 Y HN 0.938 nan 8.280 nan 0.000 0.626 359 G N -0.120 108.873 108.800 0.321 0.000 2.548 359 G HA2 0.066 4.028 3.960 0.004 0.000 0.221 359 G HA3 0.066 4.028 3.960 0.004 0.000 0.221 359 G C 1.472 176.524 174.900 0.254 0.000 1.796 359 G CA 0.413 45.775 45.100 0.437 0.000 0.889 359 G HN 0.584 nan 8.290 nan 0.000 0.599 360 S N 0.870 116.494 115.700 -0.127 0.000 2.474 360 S HA -0.103 4.370 4.470 0.004 0.000 0.235 360 S C 2.278 176.895 174.600 0.029 0.000 0.997 360 S CA 1.787 59.922 58.200 -0.108 0.000 0.949 360 S CB -0.432 62.494 63.200 -0.457 0.000 0.766 360 S HN 0.611 nan 8.310 nan 0.000 0.517 361 S N 1.025 116.749 115.700 0.040 0.000 2.481 361 S HA 0.174 4.646 4.470 0.004 0.000 0.231 361 S C 1.519 176.184 174.600 0.109 0.000 0.996 361 S CA 0.476 58.712 58.200 0.059 0.000 0.942 361 S CB -0.560 62.662 63.200 0.036 0.000 0.768 361 S HN 0.615 nan 8.310 nan 0.000 0.520 362 M N 1.113 120.802 119.600 0.149 0.000 2.313 362 M HA 0.424 4.907 4.480 0.004 0.000 0.273 362 M C 0.662 177.036 176.300 0.123 0.000 1.049 362 M CA -0.210 55.172 55.300 0.138 0.000 1.004 362 M CB 0.483 33.180 32.600 0.161 0.000 1.461 362 M HN 0.342 nan 8.290 nan 0.000 0.514 363 A N 1.477 124.388 122.820 0.150 0.000 2.445 363 A HA 0.446 4.768 4.320 0.004 0.000 0.242 363 A C 0.586 178.247 177.584 0.129 0.000 1.075 363 A CA -0.015 52.125 52.037 0.171 0.000 0.777 363 A CB 0.233 19.372 19.000 0.231 0.000 1.013 363 A HN 0.470 nan 8.150 nan 0.000 0.493 364 S N 0.690 116.469 115.700 0.133 0.000 2.810 364 S HA 0.525 4.998 4.470 0.004 0.000 0.315 364 S C -0.080 174.603 174.600 0.140 0.000 1.138 364 S CA -0.613 57.657 58.200 0.118 0.000 0.889 364 S CB 1.196 64.456 63.200 0.100 0.000 1.236 364 S HN 0.619 nan 8.310 nan 0.000 0.548 365 Q N -0.415 119.468 119.800 0.138 0.000 2.188 365 Q HA 0.245 4.587 4.340 0.004 0.000 0.212 365 Q C -1.073 175.030 176.000 0.173 0.000 0.846 365 Q CA -0.439 55.443 55.803 0.132 0.000 0.989 365 Q CB 0.103 28.900 28.738 0.099 0.000 1.114 365 Q HN 0.615 nan 8.270 nan 0.000 0.488 366 Y N 2.249 122.577 120.300 0.046 0.000 2.904 366 Y HA -0.239 4.314 4.550 0.005 0.000 0.336 366 Y C 0.543 176.466 175.900 0.039 0.000 1.263 366 Y CA 0.867 58.989 58.100 0.036 0.000 1.547 366 Y CB 0.165 38.638 38.460 0.021 0.000 1.272 366 Y HN 0.314 nan 8.280 nan 0.000 0.596 367 N N 1.443 119.925 118.700 -0.364 0.000 2.850 367 N HA -0.240 4.503 4.740 0.004 0.000 0.249 367 N C -0.126 175.331 175.510 -0.088 0.000 1.060 367 N CA 1.331 54.174 53.050 -0.344 0.000 0.825 367 N CB -1.616 36.627 38.487 -0.407 0.000 1.132 367 N HN 0.587 nan 8.380 nan 0.000 0.564 368 S N -1.003 114.704 115.700 0.011 0.000 3.608 368 S HA -0.267 4.206 4.470 0.004 0.000 0.382 368 S C -0.105 174.532 174.600 0.062 0.000 0.945 368 S CA 0.823 59.070 58.200 0.077 0.000 1.256 368 S CB -0.796 62.473 63.200 0.115 0.000 0.913 368 S HN 0.414 nan 8.310 nan 0.000 0.518 369 R N 0.741 121.273 120.500 0.053 0.000 2.393 369 R HA 0.413 4.755 4.340 0.004 0.000 0.315 369 R C -2.859 173.477 176.300 0.059 0.000 0.952 369 R CA -2.169 53.962 56.100 0.051 0.000 0.842 369 R CB 1.103 31.431 30.300 0.048 0.000 1.163 369 R HN 0.120 nan 8.270 nan 0.000 0.450 370 P HA -0.035 nan 4.420 nan 0.000 0.269 370 P C -0.630 176.710 177.300 0.066 0.000 1.209 370 P CA -0.126 62.993 63.100 0.032 0.000 0.776 370 P CB 0.598 32.301 31.700 0.004 0.000 0.876 371 K N 2.058 122.502 120.400 0.072 0.000 2.436 371 K HA 0.101 4.424 4.320 0.004 0.000 0.275 371 K C 0.395 177.070 176.600 0.126 0.000 0.999 371 K CA -0.119 56.236 56.287 0.112 0.000 0.980 371 K CB 0.024 32.584 32.500 0.101 0.000 0.919 371 K HN 0.404 nan 8.250 nan 0.000 0.484 372 L N 2.489 123.823 121.223 0.184 0.000 2.476 372 L HA 0.083 4.426 4.340 0.004 0.000 0.264 372 L C 0.496 177.489 176.870 0.204 0.000 1.224 372 L CA -0.613 54.345 54.840 0.197 0.000 0.821 372 L CB -0.186 42.011 42.059 0.229 0.000 1.101 372 L HN 0.459 nan 8.230 nan 0.000 0.488 373 L N 1.065 122.400 121.223 0.186 0.000 2.349 373 L HA 0.237 4.580 4.340 0.004 0.000 0.275 373 L C -0.346 176.646 176.870 0.204 0.000 1.115 373 L CA 0.442 55.357 54.840 0.126 0.000 0.820 373 L CB 0.571 42.650 42.059 0.034 0.000 1.135 373 L HN 0.480 nan 8.230 nan 0.000 0.445 374 E N 5.676 125.973 120.200 0.162 0.000 2.165 374 E HA 0.478 4.830 4.350 0.004 0.000 0.266 374 E C -1.294 175.379 176.600 0.121 0.000 0.889 374 E CA -0.537 56.024 56.400 0.269 0.000 0.756 374 E CB 1.766 31.654 29.700 0.312 0.000 1.131 374 E HN 0.592 nan 8.360 nan 0.000 0.411 375 L N 1.785 123.086 121.223 0.130 0.000 2.334 375 L HA 0.795 5.137 4.340 0.004 0.000 0.273 375 L C -0.331 176.568 176.870 0.049 0.000 1.013 375 L CA -0.859 53.958 54.840 -0.037 0.000 0.816 375 L CB 1.823 43.746 42.059 -0.227 0.000 1.278 375 L HN 0.526 nan 8.230 nan 0.000 0.431 376 A N 2.697 125.422 122.820 -0.159 0.000 2.401 376 A HA 0.769 5.091 4.320 0.004 0.000 0.310 376 A C -1.376 175.992 177.584 -0.359 0.000 1.075 376 A CA -0.510 51.292 52.037 -0.392 0.000 0.746 376 A CB 1.734 20.085 19.000 -1.083 0.000 1.277 376 A HN 0.676 nan 8.150 nan 0.000 0.425 377 L N 1.370 122.404 121.223 -0.315 0.000 2.325 377 L HA 0.547 4.889 4.340 0.004 0.000 0.281 377 L C -0.064 176.700 176.870 -0.177 0.000 1.004 377 L CA -0.167 54.562 54.840 -0.184 0.000 0.823 377 L CB 1.361 43.372 42.059 -0.079 0.000 1.236 377 L HN 0.948 nan 8.230 nan 0.000 0.415 378 E N 3.176 123.290 120.200 -0.144 0.000 2.714 378 E HA 0.076 4.429 4.350 0.004 0.000 0.219 378 E C -0.323 176.256 176.600 -0.035 0.000 0.979 378 E CA -0.250 56.111 56.400 -0.065 0.000 1.092 378 E CB 0.584 30.235 29.700 -0.082 0.000 1.049 378 E HN 0.767 nan 8.360 nan 0.000 0.487 382 I N 3.872 124.389 120.570 -0.088 0.000 2.382 382 I HA 0.392 4.564 4.170 0.004 0.000 0.286 382 I C 0.243 176.310 176.117 -0.084 0.000 1.002 382 I CA -0.454 60.789 61.300 -0.096 0.000 1.135 382 I CB 1.426 39.388 38.000 -0.065 0.000 1.288 382 I HN 0.537 nan 8.210 nan 0.000 0.448 383 R N 4.990 125.412 120.500 -0.129 0.000 2.795 383 R HA 0.680 5.023 4.340 0.004 0.000 0.275 383 R C -1.325 174.891 176.300 -0.140 0.000 0.981 383 R CA -0.708 55.326 56.100 -0.109 0.000 0.917 383 R CB 2.344 32.578 30.300 -0.111 0.000 1.202 383 R HN 0.242 nan 8.270 nan 0.000 0.469 384 V N 4.723 124.574 119.914 -0.106 0.000 2.508 384 V HA 0.194 4.317 4.120 0.004 0.000 0.281 384 V C 0.877 176.926 176.094 -0.075 0.000 1.041 384 V CA -0.200 62.033 62.300 -0.112 0.000 1.016 384 V CB 0.334 32.112 31.823 -0.075 0.000 0.984 384 V HN 0.856 nan 8.190 nan 0.000 0.478 385 I N 3.217 123.753 120.570 -0.056 0.000 4.082 385 I HA 0.538 4.710 4.170 0.004 0.000 0.337 385 I C 0.728 176.843 176.117 -0.004 0.000 1.352 385 I CA -0.079 61.204 61.300 -0.028 0.000 1.097 385 I CB 0.075 38.065 38.000 -0.018 0.000 1.048 385 I HN 0.624 nan 8.210 nan 0.000 0.393 386 R N 2.136 122.640 120.500 0.007 0.000 2.658 386 R HA 0.287 4.629 4.340 0.004 0.000 0.287 386 R C -1.040 175.273 176.300 0.021 0.000 1.209 386 R CA -0.635 55.478 56.100 0.022 0.000 1.046 386 R CB 1.384 31.713 30.300 0.050 0.000 1.247 386 R HN -0.017 nan 8.270 nan 0.000 0.405 387 K N 2.587 122.993 120.400 0.011 0.000 2.355 387 K HA 0.118 4.441 4.320 0.004 0.000 0.270 387 K C -0.207 176.409 176.600 0.026 0.000 1.003 387 K CA -0.076 56.218 56.287 0.011 0.000 0.957 387 K CB 0.646 33.149 32.500 0.005 0.000 0.939 387 K HN 0.520 nan 8.250 nan 0.000 0.482 388 R N 2.360 122.879 120.500 0.031 0.000 2.643 388 R HA 0.012 4.354 4.340 0.004 0.000 0.270 388 R C -0.494 175.820 176.300 0.022 0.000 1.061 388 R CA 0.008 56.135 56.100 0.045 0.000 1.107 388 R CB 0.464 30.796 30.300 0.053 0.000 0.999 388 R HN 0.733 nan 8.270 nan 0.000 0.460 389 E N 1.111 121.324 120.200 0.021 0.000 2.338 389 E HA 0.199 4.551 4.350 0.004 0.000 0.272 389 E C -0.728 175.849 176.600 -0.038 0.000 1.029 389 E CA -0.339 56.053 56.400 -0.013 0.000 0.872 389 E CB 1.174 30.867 29.700 -0.011 0.000 1.015 389 E HN 0.630 nan 8.360 nan 0.000 0.417 390 A N 3.567 126.342 122.820 -0.074 0.000 2.304 390 A HA 0.091 4.413 4.320 0.004 0.000 0.271 390 A C 0.787 178.262 177.584 -0.182 0.000 1.091 390 A CA -0.488 51.491 52.037 -0.098 0.000 0.812 390 A CB 0.508 19.448 19.000 -0.100 0.000 1.056 390 A HN 0.714 nan 8.150 nan 0.000 0.489 391 L N 0.668 121.784 121.223 -0.178 0.000 2.081 391 L HA -0.163 4.180 4.340 0.004 0.000 0.212 391 L C 2.164 178.542 176.870 -0.821 0.000 1.080 391 L CA 2.231 56.900 54.840 -0.285 0.000 0.754 391 L CB -0.969 41.047 42.059 -0.071 0.000 0.893 391 L HN 0.870 nan 8.230 nan 0.000 0.433 392 E N -0.893 118.880 120.200 -0.710 0.000 2.268 392 E HA -0.159 4.193 4.350 0.004 0.000 0.195 392 E C 1.658 177.717 176.600 -0.901 0.000 0.995 392 E CA 0.899 56.679 56.400 -1.033 0.000 0.836 392 E CB -0.243 29.237 29.700 -0.366 0.000 0.763 392 E HN 0.451 nan 8.360 nan 0.000 0.491 393 D N 0.186 120.273 120.400 -0.523 0.000 2.310 393 D HA -0.076 4.567 4.640 0.004 0.000 0.212 393 D C 1.704 177.818 176.300 -0.311 0.000 0.965 393 D CA 0.518 54.325 54.000 -0.322 0.000 0.879 393 D CB 0.021 40.714 40.800 -0.179 0.000 0.921 393 D HN 0.238 nan 8.370 nan 0.000 0.510 394 L N -0.556 120.407 121.223 -0.433 0.000 2.083 394 L HA -0.116 4.227 4.340 0.004 0.000 0.209 394 L C 1.749 178.607 176.870 -0.020 0.000 1.083 394 L CA 1.039 55.766 54.840 -0.187 0.000 0.752 394 L CB -0.286 41.717 42.059 -0.093 0.000 0.899 394 L HN 0.278 nan 8.230 nan 0.000 0.433 395 W N -2.380 118.933 121.300 0.021 0.000 2.653 395 W HA 0.398 5.060 4.660 0.004 0.000 0.391 395 W C 1.752 178.280 176.519 0.014 0.000 0.962 395 W CA -0.966 56.389 57.345 0.017 0.000 1.900 395 W CB -0.532 28.937 29.460 0.015 0.000 1.176 395 W HN -0.219 nan 8.180 nan 0.000 0.582 396 R N 1.745 122.226 120.500 -0.032 0.000 2.096 396 R HA -0.110 4.232 4.340 0.004 0.000 0.240 396 R C 1.439 177.787 176.300 0.080 0.000 1.139 396 R CA 2.022 58.130 56.100 0.013 0.000 0.952 396 R CB -0.649 29.612 30.300 -0.066 0.000 0.854 396 R HN 0.476 nan 8.270 nan 0.000 0.436 397 L N 0.138 121.401 121.223 0.067 0.000 2.627 397 L HA 0.120 4.463 4.340 0.004 0.000 0.232 397 L C 0.885 177.803 176.870 0.079 0.000 1.150 397 L CA 0.475 55.352 54.840 0.061 0.000 0.917 397 L CB -0.067 42.016 42.059 0.040 0.000 1.104 397 L HN 0.272 nan 8.230 nan 0.000 0.445 398 E N -0.761 119.512 120.200 0.123 0.000 2.514 398 E HA -0.010 4.342 4.350 0.004 0.000 0.215 398 E C 1.373 178.033 176.600 0.100 0.000 0.946 398 E CA -0.150 56.316 56.400 0.110 0.000 1.038 398 E CB 0.500 30.283 29.700 0.139 0.000 1.069 398 E HN 0.412 nan 8.360 nan 0.000 0.503 399 E N 1.489 121.767 120.200 0.130 0.000 2.051 399 E HA -0.219 4.134 4.350 0.004 0.000 0.192 399 E C 1.567 178.203 176.600 0.058 0.000 0.991 399 E CA 1.029 57.492 56.400 0.106 0.000 0.799 399 E CB 0.036 29.821 29.700 0.142 0.000 0.748 399 E HN 0.271 nan 8.360 nan 0.000 0.449 400 E N 0.014 120.244 120.200 0.051 0.000 2.110 400 E HA -0.130 4.223 4.350 0.004 0.000 0.193 400 E C 2.102 178.716 176.600 0.024 0.000 0.988 400 E CA 0.866 57.286 56.400 0.033 0.000 0.804 400 E CB -0.154 29.563 29.700 0.028 0.000 0.745 400 E HN 0.298 nan 8.360 nan 0.000 0.458 401 G N 0.773 109.589 108.800 0.026 0.000 2.471 401 G HA2 -0.115 3.848 3.960 0.004 0.000 0.219 401 G HA3 -0.115 3.848 3.960 0.004 0.000 0.219 401 G C 0.841 175.746 174.900 0.010 0.000 1.125 401 G CA -0.070 45.040 45.100 0.017 0.000 0.775 401 G HN 0.086 nan 8.290 nan 0.000 0.548 402 L N 0.000 121.229 121.223 0.009 0.000 2.949 402 L HA 0.000 4.343 4.340 0.004 0.000 0.249 402 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 402 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502