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 1bdh_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLAVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.029 0.000 1.109 3 T CA 0.000 62.164 62.100 0.106 0.000 1.349 3 T CB 0.000 69.013 68.868 0.242 0.000 0.612 4 I N 1.444 121.994 120.570 -0.034 0.000 2.361 4 I HA -0.080 4.090 4.170 -0.001 0.000 0.251 4 I C 2.022 178.006 176.117 -0.221 0.000 1.133 4 I CA 1.595 62.726 61.300 -0.280 0.000 1.413 4 I CB 0.028 37.961 38.000 -0.112 0.000 1.073 4 I HN 0.128 nan 8.210 nan 0.000 0.424 5 K N 0.847 121.181 120.400 -0.109 0.000 2.097 5 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 5 K C 1.613 178.159 176.600 -0.091 0.000 1.049 5 K CA 1.858 58.096 56.287 -0.083 0.000 0.933 5 K CB -0.127 32.347 32.500 -0.043 0.000 0.717 5 K HN 0.451 nan 8.250 nan 0.000 0.442 6 D N -0.159 120.187 120.400 -0.089 0.000 2.149 6 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 6 D C 1.878 178.111 176.300 -0.112 0.000 0.972 6 D CA 1.173 55.130 54.000 -0.072 0.000 0.835 6 D CB -0.200 40.581 40.800 -0.031 0.000 0.966 6 D HN 0.054 nan 8.370 nan 0.000 0.476 7 V N 1.779 121.568 119.914 -0.208 0.000 2.307 7 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 7 V C 2.762 178.751 176.094 -0.175 0.000 1.045 7 V CA 1.555 63.716 62.300 -0.232 0.000 1.024 7 V CB -1.220 30.349 31.823 -0.424 0.000 0.651 7 V HN 0.142 nan 8.190 nan 0.000 0.449 8 A N 1.920 124.635 122.820 -0.176 0.000 1.869 8 A HA -0.342 3.978 4.320 -0.001 0.000 0.218 8 A C 2.350 179.878 177.584 -0.092 0.000 1.203 8 A CA 3.014 54.974 52.037 -0.130 0.000 0.638 8 A CB -0.718 18.216 19.000 -0.110 0.000 0.831 8 A HN 0.749 nan 8.150 nan 0.000 0.450 9 K N -0.870 119.484 120.400 -0.076 0.000 2.211 9 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 9 K C 2.056 178.628 176.600 -0.045 0.000 1.050 9 K CA 1.562 57.817 56.287 -0.053 0.000 0.945 9 K CB -0.195 32.281 32.500 -0.040 0.000 0.732 9 K HN 0.286 nan 8.250 nan 0.000 0.451 10 R N 0.981 121.450 120.500 -0.052 0.000 2.075 10 R HA 0.015 4.355 4.340 -0.001 0.000 0.232 10 R C 1.976 178.253 176.300 -0.038 0.000 1.126 10 R CA 1.546 57.624 56.100 -0.036 0.000 0.963 10 R CB -0.446 29.834 30.300 -0.033 0.000 0.858 10 R HN 0.361 nan 8.270 nan 0.000 0.435 11 A N 0.376 123.162 122.820 -0.057 0.000 2.251 11 A HA 0.082 4.401 4.320 -0.001 0.000 0.209 11 A C -0.281 177.272 177.584 -0.051 0.000 1.187 11 A CA 0.338 52.340 52.037 -0.057 0.000 0.823 11 A CB -0.716 18.232 19.000 -0.086 0.000 0.846 11 A HN 0.673 nan 8.150 nan 0.000 0.486 12 N N -1.516 117.156 118.700 -0.048 0.000 2.696 12 N HA -0.087 4.653 4.740 -0.001 0.000 0.256 12 N C -0.329 175.155 175.510 -0.043 0.000 1.031 12 N CA 0.740 53.766 53.050 -0.040 0.000 0.730 12 N CB -2.425 36.045 38.487 -0.028 0.000 0.894 12 N HN 1.163 nan 8.380 nan 0.000 0.544 13 V N -4.699 115.182 119.914 -0.055 0.000 3.206 13 V HA 0.892 5.012 4.120 -0.001 0.000 0.305 13 V C 0.479 176.540 176.094 -0.056 0.000 1.257 13 V CA -0.596 61.672 62.300 -0.055 0.000 1.057 13 V CB 1.604 33.384 31.823 -0.071 0.000 1.075 13 V HN 0.509 nan 8.190 nan 0.000 0.443 14 S N 0.418 116.091 115.700 -0.045 0.000 2.624 14 S HA 0.275 4.745 4.470 -0.001 0.000 0.263 14 S C 1.384 175.953 174.600 -0.053 0.000 1.287 14 S CA 0.527 58.704 58.200 -0.039 0.000 0.990 14 S CB 1.069 64.256 63.200 -0.021 0.000 0.950 14 S HN 2.021 nan 8.310 nan 0.000 0.561 15 T N -0.955 113.569 114.554 -0.051 0.000 2.821 15 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 15 T C 1.793 176.463 174.700 -0.051 0.000 1.046 15 T CA 1.658 63.717 62.100 -0.068 0.000 1.139 15 T CB -1.597 67.233 68.868 -0.064 0.000 0.871 15 T HN 0.674 nan 8.240 nan 0.000 0.454 16 T N 2.083 116.632 114.554 -0.009 0.000 2.665 16 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 16 T C 2.159 176.934 174.700 0.126 0.000 1.035 16 T CA 2.057 64.190 62.100 0.056 0.000 1.151 16 T CB -1.147 67.782 68.868 0.103 0.000 0.862 16 T HN 0.510 nan 8.240 nan 0.000 0.438 17 T N 1.900 116.486 114.554 0.054 0.000 2.595 17 T HA -0.130 4.220 4.350 -0.001 0.000 0.264 17 T C 2.193 176.871 174.700 -0.036 0.000 1.058 17 T CA 1.493 63.603 62.100 0.016 0.000 1.166 17 T CB -0.743 68.096 68.868 -0.047 0.000 0.863 17 T HN 0.153 nan 8.240 nan 0.000 0.415 18 V N 1.595 121.446 119.914 -0.105 0.000 2.277 18 V HA -0.243 3.877 4.120 -0.001 0.000 0.253 18 V C 2.730 178.724 176.094 -0.167 0.000 1.067 18 V CA 2.313 64.502 62.300 -0.186 0.000 1.047 18 V CB -1.122 30.567 31.823 -0.224 0.000 0.649 18 V HN 0.631 nan 8.190 nan 0.000 0.447 19 S N -0.902 114.725 115.700 -0.121 0.000 2.353 19 S HA -0.301 4.168 4.470 -0.001 0.000 0.222 19 S C 2.046 176.560 174.600 -0.143 0.000 1.035 19 S CA 1.901 60.018 58.200 -0.138 0.000 1.025 19 S CB -0.602 62.495 63.200 -0.171 0.000 0.902 19 S HN 0.720 nan 8.310 nan 0.000 0.440 20 H N 0.581 119.602 119.070 -0.081 0.000 2.353 20 H HA -0.089 4.466 4.556 -0.002 0.000 0.298 20 H C 2.485 177.760 175.328 -0.088 0.000 1.103 20 H CA 1.871 57.878 56.048 -0.068 0.000 1.293 20 H CB -0.881 28.842 29.762 -0.065 0.000 1.372 20 H HN 0.484 nan 8.280 nan 0.000 0.501 21 V N 0.358 120.251 119.914 -0.035 0.000 2.358 21 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 21 V C 2.382 178.403 176.094 -0.121 0.000 1.047 21 V CA 1.403 63.623 62.300 -0.133 0.000 1.035 21 V CB -0.698 30.937 31.823 -0.313 0.000 0.658 21 V HN 0.258 nan 8.190 nan 0.000 0.452 22 I N 1.652 122.114 120.570 -0.179 0.000 2.226 22 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 22 I C 1.849 177.997 176.117 0.052 0.000 1.100 22 I CA 2.147 63.399 61.300 -0.079 0.000 1.374 22 I CB -0.232 37.727 38.000 -0.068 0.000 1.057 22 I HN 0.581 nan 8.210 nan 0.000 0.413 23 N N 0.807 119.516 118.700 0.015 0.000 2.214 23 N HA 0.063 4.803 4.740 -0.001 0.000 0.214 23 N C -0.409 175.136 175.510 0.059 0.000 1.132 23 N CA -0.049 53.023 53.050 0.037 0.000 0.856 23 N CB 0.410 38.898 38.487 0.001 0.000 1.020 23 N HN 0.220 nan 8.380 nan 0.000 0.509 24 K N 0.434 120.880 120.400 0.076 0.000 3.156 24 K HA -0.174 4.145 4.320 -0.001 0.000 0.266 24 K C 0.532 177.192 176.600 0.101 0.000 0.966 24 K CA 0.676 57.014 56.287 0.086 0.000 0.719 24 K CB -1.834 30.719 32.500 0.088 0.000 1.333 24 K HN 0.186 nan 8.250 nan 0.000 0.468 25 T N -0.460 114.178 114.554 0.141 0.000 3.086 25 T HA 0.046 4.396 4.350 -0.001 0.000 0.250 25 T C 0.330 175.180 174.700 0.252 0.000 1.074 25 T CA 0.512 62.720 62.100 0.180 0.000 0.988 25 T CB 0.050 68.980 68.868 0.104 0.000 0.988 25 T HN 0.614 nan 8.240 nan 0.000 0.530 26 R N -0.835 119.783 120.500 0.197 0.000 2.765 26 R HA 0.335 4.675 4.340 -0.001 0.000 0.277 26 R C -1.563 174.764 176.300 0.045 0.000 1.028 26 R CA -0.925 55.218 56.100 0.070 0.000 0.860 26 R CB -0.183 30.041 30.300 -0.127 0.000 1.270 26 R HN 0.040 nan 8.270 nan 0.000 0.484 27 F N 2.318 122.241 119.950 -0.045 0.000 2.529 27 F HA 0.485 5.012 4.527 -0.001 0.000 0.365 27 F C -0.923 174.849 175.800 -0.046 0.000 1.102 27 F CA 0.491 58.473 58.000 -0.029 0.000 1.271 27 F CB 1.041 40.029 39.000 -0.021 0.000 1.120 27 F HN 0.235 nan 8.300 nan 0.000 0.579 28 V N 5.892 125.071 119.914 -1.225 0.000 2.760 28 V HA 0.606 4.726 4.120 -0.001 0.000 0.309 28 V C -0.001 175.433 176.094 -1.099 0.000 1.077 28 V CA -0.987 60.796 62.300 -0.862 0.000 0.910 28 V CB 1.230 32.815 31.823 -0.397 0.000 1.008 28 V HN 1.125 nan 8.190 nan 0.000 0.424 29 A N 2.466 124.976 122.820 -0.516 0.000 2.555 29 A HA 0.137 4.457 4.320 -0.001 0.000 0.233 29 A C 1.251 178.737 177.584 -0.164 0.000 1.060 29 A CA 0.420 52.350 52.037 -0.179 0.000 0.759 29 A CB 0.019 19.024 19.000 0.009 0.000 0.995 29 A HN 1.015 nan 8.150 nan 0.000 0.506 30 E N 0.727 120.902 120.200 -0.042 0.000 2.023 30 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 30 E C 1.739 178.340 176.600 0.002 0.000 1.003 30 E CA 1.947 58.343 56.400 -0.007 0.000 0.809 30 E CB -0.096 29.630 29.700 0.042 0.000 0.755 30 E HN 0.870 nan 8.360 nan 0.000 0.449 31 E N -0.294 119.913 120.200 0.010 0.000 2.065 31 E HA -0.224 4.125 4.350 -0.001 0.000 0.201 31 E C 2.175 178.769 176.600 -0.009 0.000 1.016 31 E CA 1.929 58.335 56.400 0.010 0.000 0.818 31 E CB -0.266 29.440 29.700 0.010 0.000 0.749 31 E HN 0.261 nan 8.360 nan 0.000 0.453 32 T N 0.833 115.365 114.554 -0.036 0.000 2.607 32 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 32 T C 1.850 176.498 174.700 -0.086 0.000 1.049 32 T CA 1.459 63.520 62.100 -0.066 0.000 1.162 32 T CB -0.291 68.524 68.868 -0.088 0.000 0.863 32 T HN 0.152 nan 8.240 nan 0.000 0.424 33 R N 0.956 121.400 120.500 -0.092 0.000 2.096 33 R HA -0.156 4.183 4.340 -0.001 0.000 0.240 33 R C 2.331 178.650 176.300 0.031 0.000 1.139 33 R CA 2.148 58.199 56.100 -0.081 0.000 0.952 33 R CB -0.416 29.875 30.300 -0.014 0.000 0.854 33 R HN 0.565 nan 8.270 nan 0.000 0.436 34 N N -0.221 118.540 118.700 0.102 0.000 2.069 34 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 34 N C 1.865 177.446 175.510 0.117 0.000 1.031 34 N CA 1.152 54.305 53.050 0.171 0.000 0.852 34 N CB -0.255 38.296 38.487 0.107 0.000 1.018 34 N HN 0.249 nan 8.380 nan 0.000 0.423 35 A N 1.085 123.925 122.820 0.033 0.000 1.903 35 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 35 A C 2.445 180.014 177.584 -0.025 0.000 1.191 35 A CA 1.741 53.780 52.037 0.003 0.000 0.638 35 A CB -1.118 17.867 19.000 -0.025 0.000 0.823 35 A HN 0.138 nan 8.150 nan 0.000 0.451 36 V N -2.378 117.471 119.914 -0.107 0.000 2.261 36 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 36 V C 2.263 178.246 176.094 -0.184 0.000 1.047 36 V CA 1.940 64.104 62.300 -0.226 0.000 1.015 36 V CB -1.192 30.393 31.823 -0.397 0.000 0.642 36 V HN 0.792 nan 8.190 nan 0.000 0.446 37 W N 0.010 121.295 121.300 -0.025 0.000 2.321 37 W HA -0.220 4.442 4.660 0.002 0.000 0.306 37 W C 2.628 179.138 176.519 -0.014 0.000 1.217 37 W CA 1.256 58.592 57.345 -0.015 0.000 1.257 37 W CB -0.375 29.075 29.460 -0.016 0.000 1.145 37 W HN 0.237 nan 8.180 nan 0.000 0.509 38 A N 0.473 123.440 122.820 0.245 0.000 1.851 38 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 38 A C 2.008 179.648 177.584 0.094 0.000 1.195 38 A CA 2.639 54.759 52.037 0.138 0.000 0.622 38 A CB -1.498 17.554 19.000 0.087 0.000 0.831 38 A HN 0.239 nan 8.150 nan 0.000 0.444 39 A N 0.049 122.896 122.820 0.046 0.000 1.892 39 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 39 A C 2.128 179.735 177.584 0.038 0.000 1.188 39 A CA 1.730 53.774 52.037 0.012 0.000 0.631 39 A CB -0.743 18.227 19.000 -0.050 0.000 0.822 39 A HN 0.513 nan 8.150 nan 0.000 0.447 40 I N -0.722 119.878 120.570 0.050 0.000 2.194 40 I HA -0.296 3.873 4.170 -0.001 0.000 0.246 40 I C 2.356 178.579 176.117 0.176 0.000 1.093 40 I CA 1.724 63.102 61.300 0.130 0.000 1.355 40 I CB -0.536 37.602 38.000 0.229 0.000 1.046 40 I HN 0.251 nan 8.210 nan 0.000 0.413 41 K N 1.132 121.628 120.400 0.161 0.000 2.001 41 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 41 K C 1.902 178.524 176.600 0.036 0.000 1.048 41 K CA 1.374 57.704 56.287 0.072 0.000 0.932 41 K CB -0.699 31.832 32.500 0.051 0.000 0.715 41 K HN 0.418 nan 8.250 nan 0.000 0.437 42 E N 0.919 121.165 120.200 0.076 0.000 2.038 42 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 42 E C 1.944 178.645 176.600 0.168 0.000 1.000 42 E CA 0.916 57.381 56.400 0.108 0.000 0.803 42 E CB -0.239 29.510 29.700 0.081 0.000 0.750 42 E HN 0.088 nan 8.360 nan 0.000 0.448 43 L N 0.249 121.555 121.223 0.138 0.000 2.447 43 L HA -0.129 4.210 4.340 -0.001 0.000 0.225 43 L C 0.055 177.093 176.870 0.280 0.000 1.148 43 L CA 0.899 55.840 54.840 0.168 0.000 0.808 43 L CB -1.012 41.119 42.059 0.120 0.000 0.928 43 L HN 0.428 nan 8.230 nan 0.000 0.448 44 H N -1.963 117.177 119.070 0.117 0.000 2.765 44 H HA -0.242 4.313 4.556 -0.001 0.000 0.332 44 H C -0.252 175.164 175.328 0.146 0.000 1.180 44 H CA 0.283 56.397 56.048 0.109 0.000 1.142 44 H CB -1.570 28.235 29.762 0.070 0.000 1.576 44 H HN 0.337 nan 8.280 nan 0.000 0.420 45 Y N 1.000 121.362 120.300 0.102 0.000 2.313 45 Y HA 0.469 5.018 4.550 -0.001 0.000 0.332 45 Y C -0.154 175.788 175.900 0.070 0.000 1.071 45 Y CA -0.184 57.963 58.100 0.078 0.000 1.169 45 Y CB 1.259 39.748 38.460 0.048 0.000 1.192 45 Y HN 0.310 nan 8.280 nan 0.000 0.487 46 S N 8.361 123.724 115.700 -0.563 0.000 2.596 46 S HA 0.563 5.033 4.470 -0.001 0.000 0.318 46 S C -2.887 171.132 174.600 -0.969 0.000 1.097 46 S CA -1.698 56.180 58.200 -0.537 0.000 1.080 46 S CB 0.603 63.670 63.200 -0.222 0.000 0.991 46 S HN 0.553 nan 8.310 nan 0.000 0.471 47 P HA 0.153 nan 4.420 nan 0.000 0.271 47 P C -0.866 176.276 177.300 -0.265 0.000 1.216 47 P CA -0.160 62.589 63.100 -0.585 0.000 0.776 47 P CB 0.692 32.292 31.700 -0.167 0.000 0.881 48 S N 2.070 117.694 115.700 -0.128 0.000 2.465 48 S HA 0.409 4.879 4.470 -0.001 0.000 0.279 48 S C 1.250 175.819 174.600 -0.052 0.000 1.201 48 S CA -0.178 57.978 58.200 -0.074 0.000 1.053 48 S CB 0.132 63.313 63.200 -0.031 0.000 0.953 48 S HN 0.430 nan 8.310 nan 0.000 0.488 49 A N 4.646 127.434 122.820 -0.053 0.000 2.119 49 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 49 A C 2.011 179.566 177.584 -0.048 0.000 1.153 49 A CA 1.179 53.185 52.037 -0.051 0.000 0.692 49 A CB -0.661 18.312 19.000 -0.044 0.000 0.799 49 A HN 1.246 nan 8.150 nan 0.000 0.458 50 V N -1.005 118.888 119.914 -0.035 0.000 2.649 50 V HA 0.060 4.180 4.120 -0.001 0.000 0.248 50 V C 2.427 178.502 176.094 -0.031 0.000 1.054 50 V CA 1.899 64.181 62.300 -0.029 0.000 1.073 50 V CB -0.504 31.309 31.823 -0.016 0.000 0.699 50 V HN 0.496 nan 8.190 nan 0.000 0.463 51 A N 1.055 123.860 122.820 -0.025 0.000 1.858 51 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 51 A C 2.432 179.994 177.584 -0.037 0.000 1.190 51 A CA 2.127 54.152 52.037 -0.020 0.000 0.617 51 A CB -0.801 18.198 19.000 -0.003 0.000 0.827 51 A HN 0.665 nan 8.150 nan 0.000 0.443 52 R N -0.080 120.391 120.500 -0.047 0.000 2.083 52 R HA -0.123 4.217 4.340 -0.001 0.000 0.237 52 R C 2.188 178.416 176.300 -0.119 0.000 1.137 52 R CA 2.059 58.115 56.100 -0.074 0.000 0.951 52 R CB -0.444 29.813 30.300 -0.072 0.000 0.851 52 R HN 0.435 nan 8.270 nan 0.000 0.434 53 S N 1.014 116.641 115.700 -0.122 0.000 2.399 53 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 53 S C 1.699 176.231 174.600 -0.115 0.000 1.022 53 S CA 1.073 59.175 58.200 -0.163 0.000 0.983 53 S CB -0.317 62.819 63.200 -0.106 0.000 0.803 53 S HN 0.281 nan 8.310 nan 0.000 0.480 54 L N 1.909 123.091 121.223 -0.068 0.000 1.989 54 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 54 L C 2.395 179.240 176.870 -0.041 0.000 1.071 54 L CA 1.995 56.812 54.840 -0.040 0.000 0.749 54 L CB -1.146 40.899 42.059 -0.024 0.000 0.890 54 L HN 0.252 nan 8.230 nan 0.000 0.431 55 A N -0.898 121.892 122.820 -0.051 0.000 1.841 55 A HA -0.146 4.174 4.320 -0.001 0.000 0.214 55 A C 2.228 179.782 177.584 -0.050 0.000 1.195 55 A CA 2.404 54.415 52.037 -0.044 0.000 0.611 55 A CB -1.326 17.647 19.000 -0.044 0.000 0.835 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 V N -3.282 116.573 119.914 -0.098 0.000 3.041 56 V HA 0.039 4.159 4.120 -0.001 0.000 0.260 56 V C 0.793 176.844 176.094 -0.073 0.000 1.105 56 V CA 1.719 63.956 62.300 -0.105 0.000 1.125 56 V CB -1.403 30.277 31.823 -0.237 0.000 0.730 56 V HN 0.657 nan 8.190 nan 0.000 0.479 57 N N 1.078 119.718 118.700 -0.100 0.000 2.861 57 N HA -0.170 4.570 4.740 -0.001 0.000 0.247 57 N C -0.196 175.366 175.510 0.087 0.000 1.117 57 N CA 1.072 54.123 53.050 0.002 0.000 0.703 57 N CB -1.593 36.934 38.487 0.068 0.000 1.052 57 N HN 1.139 nan 8.380 nan 0.000 0.555 58 H N -3.927 115.157 119.070 0.024 0.000 3.140 58 H HA 0.314 4.870 4.556 0.000 0.000 0.336 58 H C 0.388 175.725 175.328 0.015 0.000 1.142 58 H CA -0.161 55.906 56.048 0.032 0.000 1.308 58 H CB 0.422 30.207 29.762 0.038 0.000 1.970 58 H HN 0.056 nan 8.280 nan 0.000 0.521 59 T N -1.018 113.607 114.554 0.119 0.000 3.067 59 T HA 0.014 4.364 4.350 -0.001 0.000 0.257 59 T C 0.942 175.675 174.700 0.054 0.000 1.105 59 T CA 0.395 62.524 62.100 0.049 0.000 1.104 59 T CB -0.047 68.862 68.868 0.068 0.000 0.925 59 T HN 0.650 nan 8.240 nan 0.000 0.498 60 K N 1.497 121.968 120.400 0.118 0.000 3.125 60 K HA -0.153 4.167 4.320 -0.001 0.000 0.268 60 K C -0.549 175.981 176.600 -0.118 0.000 1.078 60 K CA 0.738 56.911 56.287 -0.191 0.000 0.775 60 K CB -1.980 30.369 32.500 -0.251 0.000 1.253 60 K HN 0.829 nan 8.250 nan 0.000 0.486 61 S N -0.783 115.016 115.700 0.165 0.000 2.540 61 S HA 0.777 5.247 4.470 -0.001 0.000 0.275 61 S C -0.499 174.270 174.600 0.281 0.000 1.123 61 S CA -0.759 57.568 58.200 0.211 0.000 0.907 61 S CB 2.011 65.276 63.200 0.108 0.000 1.081 61 S HN 0.640 nan 8.310 nan 0.000 0.476 62 I N -0.412 120.313 120.570 0.259 0.000 2.646 62 I HA 0.939 5.109 4.170 -0.001 0.000 0.299 62 I C -0.078 176.083 176.117 0.074 0.000 1.036 62 I CA -0.508 60.888 61.300 0.160 0.000 1.074 62 I CB 1.734 39.821 38.000 0.145 0.000 1.258 62 I HN 0.882 nan 8.210 nan 0.000 0.430 63 G N 5.879 114.693 108.800 0.024 0.000 2.368 63 G HA2 0.572 4.531 3.960 -0.001 0.000 0.320 63 G HA3 0.572 4.531 3.960 -0.001 0.000 0.320 63 G C -1.490 173.367 174.900 -0.071 0.000 1.158 63 G CA -0.520 44.564 45.100 -0.026 0.000 0.912 63 G HN 0.646 nan 8.290 nan 0.000 0.456 64 L N 3.837 124.994 121.223 -0.110 0.000 2.277 64 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 64 L C -0.660 176.073 176.870 -0.228 0.000 1.028 64 L CA -1.471 53.277 54.840 -0.154 0.000 0.835 64 L CB 1.129 43.094 42.059 -0.157 0.000 1.215 64 L HN 0.348 nan 8.230 nan 0.000 0.425 65 L N 5.895 126.987 121.223 -0.218 0.000 2.288 65 L HA 0.713 5.053 4.340 -0.001 0.000 0.283 65 L C 0.210 176.911 176.870 -0.282 0.000 1.072 65 L CA 0.091 54.773 54.840 -0.263 0.000 0.862 65 L CB 0.219 42.169 42.059 -0.181 0.000 1.245 65 L HN 0.742 nan 8.230 nan 0.000 0.432 66 A N 3.440 126.040 122.820 -0.368 0.000 2.517 66 A HA 0.737 5.057 4.320 -0.001 0.000 0.280 66 A C 0.886 178.181 177.584 -0.481 0.000 1.353 66 A CA 0.340 52.113 52.037 -0.441 0.000 0.907 66 A CB 0.356 19.055 19.000 -0.501 0.000 1.495 66 A HN 0.666 nan 8.150 nan 0.000 0.506 67 T N -0.579 113.582 114.554 -0.655 0.000 3.156 67 T HA 0.328 4.677 4.350 -0.001 0.000 0.236 67 T C 0.744 174.864 174.700 -0.967 0.000 0.978 67 T CA 0.967 62.676 62.100 -0.651 0.000 1.240 67 T CB -0.165 68.326 68.868 -0.628 0.000 0.951 67 T HN 1.117 nan 8.240 nan 0.000 0.420 68 S N 0.321 115.431 115.700 -0.984 0.000 2.607 68 S HA 0.539 5.008 4.470 -0.001 0.000 0.273 68 S C -0.079 174.248 174.600 -0.455 0.000 1.148 68 S CA 0.045 57.664 58.200 -0.968 0.000 0.833 68 S CB 1.758 64.441 63.200 -0.862 0.000 1.130 68 S HN 0.270 nan 8.310 nan 0.000 0.470 69 S N 0.231 115.805 115.700 -0.209 0.000 2.733 69 S HA 0.288 4.758 4.470 -0.001 0.000 0.247 69 S C 1.036 175.676 174.600 0.067 0.000 1.043 69 S CA -0.153 58.015 58.200 -0.054 0.000 1.066 69 S CB 0.111 63.255 63.200 -0.093 0.000 1.045 69 S HN 0.669 nan 8.310 nan 0.000 0.586 70 E N 2.659 122.925 120.200 0.109 0.000 2.033 70 E HA 0.187 4.536 4.350 -0.001 0.000 0.189 70 E C 0.986 177.652 176.600 0.110 0.000 0.979 70 E CA 0.687 57.156 56.400 0.116 0.000 0.802 70 E CB -0.257 29.531 29.700 0.146 0.000 0.763 70 E HN 0.623 nan 8.360 nan 0.000 0.449 71 A N 1.217 124.116 122.820 0.131 0.000 2.592 71 A HA 0.068 4.387 4.320 -0.001 0.000 0.250 71 A C 1.429 179.028 177.584 0.026 0.000 1.017 71 A CA 0.812 52.880 52.037 0.052 0.000 0.794 71 A CB 0.006 18.975 19.000 -0.052 0.000 0.917 71 A HN 0.381 nan 8.150 nan 0.000 0.515 72 A N 3.348 126.183 122.820 0.024 0.000 1.881 72 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 72 A C 1.955 179.544 177.584 0.010 0.000 1.215 72 A CA 2.382 54.440 52.037 0.035 0.000 0.648 72 A CB -1.232 17.809 19.000 0.068 0.000 0.832 72 A HN 1.426 nan 8.150 nan 0.000 0.455 73 Y N -0.475 119.702 120.300 -0.204 0.000 2.040 73 Y HA -0.298 4.252 4.550 -0.000 0.000 0.275 73 Y C 2.102 177.913 175.900 -0.149 0.000 1.171 73 Y CA 2.319 60.259 58.100 -0.268 0.000 1.123 73 Y CB -0.648 37.495 38.460 -0.528 0.000 0.963 73 Y HN 0.288 nan 8.280 nan 0.000 0.493 74 F N 0.003 119.922 119.950 -0.051 0.000 2.075 74 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 74 F C 2.749 178.451 175.800 -0.163 0.000 1.113 74 F CA 1.123 59.030 58.000 -0.155 0.000 1.218 74 F CB -1.708 37.233 39.000 -0.098 0.000 0.984 74 F HN 0.172 nan 8.300 nan 0.000 0.472 75 A N -0.247 122.643 122.820 0.116 0.000 1.958 75 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 75 A C 2.202 179.772 177.584 -0.023 0.000 1.178 75 A CA 2.095 54.151 52.037 0.032 0.000 0.642 75 A CB -0.923 18.098 19.000 0.036 0.000 0.816 75 A HN 0.488 nan 8.150 nan 0.000 0.453 76 E N -0.879 119.291 120.200 -0.050 0.000 2.077 76 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 76 E C 1.889 178.423 176.600 -0.109 0.000 0.989 76 E CA 1.189 57.542 56.400 -0.078 0.000 0.800 76 E CB -0.241 29.405 29.700 -0.090 0.000 0.746 76 E HN 0.684 nan 8.360 nan 0.000 0.452 77 I N 0.918 121.392 120.570 -0.160 0.000 2.090 77 I HA -0.298 3.872 4.170 -0.001 0.000 0.236 77 I C 2.338 178.384 176.117 -0.118 0.000 1.064 77 I CA 1.104 62.306 61.300 -0.163 0.000 1.324 77 I CB -0.189 37.691 38.000 -0.200 0.000 1.044 77 I HN 0.079 nan 8.210 nan 0.000 0.399 78 I N 0.340 120.846 120.570 -0.106 0.000 2.143 78 I HA -0.414 3.755 4.170 -0.001 0.000 0.245 78 I C 2.573 178.632 176.117 -0.095 0.000 1.068 78 I CA 1.882 63.119 61.300 -0.105 0.000 1.326 78 I CB -0.351 37.591 38.000 -0.096 0.000 1.028 78 I HN 0.333 nan 8.210 nan 0.000 0.412 79 E N 0.410 120.562 120.200 -0.079 0.000 2.160 79 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 79 E C 2.156 178.706 176.600 -0.083 0.000 0.991 79 E CA 1.247 57.602 56.400 -0.074 0.000 0.810 79 E CB -0.025 29.641 29.700 -0.057 0.000 0.742 79 E HN 0.572 nan 8.360 nan 0.000 0.466 80 A N 0.201 122.970 122.820 -0.086 0.000 1.854 80 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 80 A C 2.392 179.901 177.584 -0.125 0.000 1.192 80 A CA 1.236 53.220 52.037 -0.088 0.000 0.611 80 A CB -0.701 18.252 19.000 -0.078 0.000 0.832 80 A HN 0.197 nan 8.150 nan 0.000 0.442 81 V N 1.198 121.032 119.914 -0.135 0.000 2.282 81 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 81 V C 2.688 178.640 176.094 -0.238 0.000 1.057 81 V CA 2.759 64.947 62.300 -0.185 0.000 1.032 81 V CB -1.048 30.692 31.823 -0.139 0.000 0.645 81 V HN 0.930 nan 8.190 nan 0.000 0.447 82 E N 0.844 120.950 120.200 -0.156 0.000 2.085 82 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 82 E C 2.042 178.574 176.600 -0.112 0.000 0.994 82 E CA 1.811 58.135 56.400 -0.127 0.000 0.801 82 E CB -0.461 29.182 29.700 -0.094 0.000 0.743 82 E HN 0.526 nan 8.360 nan 0.000 0.453 83 K N 0.354 120.691 120.400 -0.106 0.000 2.044 83 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 83 K C 2.094 178.648 176.600 -0.077 0.000 1.049 83 K CA 1.553 57.816 56.287 -0.040 0.000 0.927 83 K CB -0.394 32.080 32.500 -0.044 0.000 0.713 83 K HN 0.301 nan 8.250 nan 0.000 0.443 84 N N 0.926 119.459 118.700 -0.278 0.000 2.120 84 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 84 N C 2.091 177.182 175.510 -0.698 0.000 1.024 84 N CA 1.243 53.982 53.050 -0.519 0.000 0.852 84 N CB -0.405 37.596 38.487 -0.810 0.000 1.003 84 N HN 0.223 nan 8.380 nan 0.000 0.424 85 C N 0.756 119.629 119.300 -0.713 0.000 2.413 85 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 85 C C 2.560 177.596 174.990 0.076 0.000 1.228 85 C CA 0.144 58.998 59.018 -0.273 0.000 1.731 85 C CB -1.521 26.178 27.740 -0.068 0.000 2.042 85 C HN 0.364 nan 8.230 nan 0.000 0.468 86 F N 1.469 121.368 119.950 -0.085 0.000 2.120 86 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 86 F C 2.551 178.358 175.800 0.013 0.000 1.095 86 F CA 1.970 59.958 58.000 -0.021 0.000 1.249 86 F CB -0.807 38.167 39.000 -0.044 0.000 0.995 86 F HN 0.336 nan 8.300 nan 0.000 0.480 87 Q N -0.261 119.506 119.800 -0.055 0.000 2.124 87 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 87 Q C 1.069 177.028 176.000 -0.067 0.000 0.977 87 Q CA 1.248 56.975 55.803 -0.126 0.000 0.850 87 Q CB 0.004 28.737 28.738 -0.008 0.000 0.901 87 Q HN 0.267 nan 8.270 nan 0.000 0.429 88 K N -0.604 119.855 120.400 0.098 0.000 2.570 88 K HA 0.159 4.479 4.320 -0.001 0.000 0.210 88 K C 0.413 177.164 176.600 0.251 0.000 1.048 88 K CA 0.505 56.928 56.287 0.228 0.000 1.167 88 K CB 0.751 33.512 32.500 0.436 0.000 0.892 88 K HN 0.305 nan 8.250 nan 0.000 0.480 89 G N 1.535 110.359 108.800 0.041 0.000 2.283 89 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.280 89 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.280 89 G C -0.324 174.564 174.900 -0.021 0.000 1.029 89 G CA 0.457 45.538 45.100 -0.031 0.000 0.840 89 G HN 0.313 nan 8.290 nan 0.000 0.505 90 Y N -0.732 119.627 120.300 0.098 0.000 2.432 90 Y HA 0.673 5.223 4.550 -0.000 0.000 0.322 90 Y C 1.081 177.045 175.900 0.106 0.000 1.246 90 Y CA -0.244 57.933 58.100 0.129 0.000 1.268 90 Y CB 1.752 40.345 38.460 0.222 0.000 1.276 90 Y HN 0.061 nan 8.280 nan 0.000 0.499 91 T N 3.529 118.218 114.554 0.225 0.000 2.855 91 T HA 0.410 4.760 4.350 -0.001 0.000 0.281 91 T C -1.364 173.421 174.700 0.142 0.000 1.007 91 T CA -0.692 61.495 62.100 0.146 0.000 1.009 91 T CB 0.394 69.314 68.868 0.086 0.000 0.983 91 T HN 0.367 nan 8.240 nan 0.000 0.455 92 L N 5.999 127.272 121.223 0.084 0.000 2.280 92 L HA 0.573 4.913 4.340 -0.001 0.000 0.287 92 L C -0.978 175.901 176.870 0.015 0.000 1.023 92 L CA -0.599 54.267 54.840 0.042 0.000 0.819 92 L CB 0.803 42.863 42.059 0.001 0.000 1.212 92 L HN 0.693 nan 8.230 nan 0.000 0.420 93 I N 5.965 126.540 120.570 0.008 0.000 2.328 93 I HA 0.153 4.323 4.170 -0.001 0.000 0.287 93 I C -0.322 175.756 176.117 -0.065 0.000 1.012 93 I CA -0.648 60.647 61.300 -0.008 0.000 1.195 93 I CB 1.764 39.772 38.000 0.013 0.000 1.350 93 I HN 0.414 nan 8.210 nan 0.000 0.464 94 L N 7.345 128.519 121.223 -0.083 0.000 2.281 94 L HA 0.646 4.986 4.340 -0.001 0.000 0.285 94 L C 0.211 176.925 176.870 -0.259 0.000 1.074 94 L CA 0.139 54.888 54.840 -0.150 0.000 0.817 94 L CB 0.862 42.855 42.059 -0.111 0.000 1.168 94 L HN 0.565 nan 8.230 nan 0.000 0.434 95 G N 4.220 112.754 108.800 -0.444 0.000 2.702 95 G HA2 0.380 4.339 3.960 -0.001 0.000 0.295 95 G HA3 0.380 4.339 3.960 -0.001 0.000 0.295 95 G C -1.041 173.367 174.900 -0.819 0.000 1.446 95 G CA -0.700 43.817 45.100 -0.971 0.000 0.983 95 G HN 0.746 nan 8.290 nan 0.000 0.520 96 N N 1.534 119.906 118.700 -0.548 0.000 2.426 96 N HA 0.422 5.162 4.740 -0.001 0.000 0.257 96 N C 0.902 176.346 175.510 -0.110 0.000 1.002 96 N CA -0.402 52.406 53.050 -0.403 0.000 0.942 96 N CB 2.108 40.325 38.487 -0.449 0.000 1.112 96 N HN 0.509 nan 8.380 nan 0.000 0.499 97 A N 2.347 125.084 122.820 -0.139 0.000 2.275 97 A HA 0.055 4.375 4.320 -0.001 0.000 0.212 97 A C -0.003 177.710 177.584 0.214 0.000 1.201 97 A CA -0.436 51.684 52.037 0.139 0.000 0.843 97 A CB -0.621 18.433 19.000 0.091 0.000 0.873 97 A HN 0.997 nan 8.150 nan 0.000 0.492 98 W N -0.158 121.142 121.300 0.000 0.000 5.950 98 W HA -0.273 4.387 4.660 -0.001 0.000 0.383 98 W C 0.600 177.123 176.519 0.007 0.000 1.418 98 W CA 0.915 58.266 57.345 0.010 0.000 0.994 98 W CB -2.455 27.025 29.460 0.032 0.000 2.552 98 W HN 0.715 nan 8.180 nan 0.000 1.551 99 N N -0.279 118.474 118.700 0.088 0.000 2.735 99 N HA -0.309 4.430 4.740 -0.001 0.000 0.248 99 N C -0.281 175.285 175.510 0.094 0.000 1.083 99 N CA 0.867 53.950 53.050 0.055 0.000 0.703 99 N CB -0.709 37.825 38.487 0.078 0.000 1.005 99 N HN 0.555 nan 8.380 nan 0.000 0.550 100 N N 0.345 119.117 118.700 0.120 0.000 2.442 100 N HA 0.211 4.951 4.740 -0.001 0.000 0.274 100 N C 0.820 176.381 175.510 0.085 0.000 1.002 100 N CA -0.853 52.261 53.050 0.107 0.000 0.910 100 N CB 0.873 39.439 38.487 0.131 0.000 1.244 100 N HN -0.019 nan 8.380 nan 0.000 0.492 101 L N 2.878 124.139 121.223 0.064 0.000 1.997 101 L HA -0.141 4.198 4.340 -0.001 0.000 0.216 101 L C 1.763 178.673 176.870 0.066 0.000 1.074 101 L CA 1.961 56.838 54.840 0.062 0.000 0.763 101 L CB -1.064 41.029 42.059 0.057 0.000 0.890 101 L HN 0.771 nan 8.230 nan 0.000 0.434 102 E N -0.542 119.692 120.200 0.057 0.000 2.058 102 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 102 E C 2.287 178.916 176.600 0.047 0.000 0.997 102 E CA 1.538 57.965 56.400 0.046 0.000 0.801 102 E CB -0.074 29.646 29.700 0.033 0.000 0.746 102 E HN 0.287 nan 8.360 nan 0.000 0.450 103 K N 0.164 120.604 120.400 0.067 0.000 2.057 103 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 103 K C 2.188 178.865 176.600 0.128 0.000 1.049 103 K CA 1.645 57.985 56.287 0.088 0.000 0.931 103 K CB -0.030 32.572 32.500 0.171 0.000 0.714 103 K HN 0.260 nan 8.250 nan 0.000 0.440 104 Q N 0.573 120.444 119.800 0.118 0.000 2.119 104 Q HA -0.231 4.109 4.340 -0.001 0.000 0.201 104 Q C 1.952 178.007 176.000 0.091 0.000 0.972 104 Q CA 1.560 57.431 55.803 0.112 0.000 0.847 104 Q CB -0.412 28.366 28.738 0.067 0.000 0.903 104 Q HN 0.340 nan 8.270 nan 0.000 0.433 105 R N 0.860 121.408 120.500 0.080 0.000 2.092 105 R HA -0.001 4.339 4.340 -0.001 0.000 0.231 105 R C 2.235 178.573 176.300 0.063 0.000 1.119 105 R CA 1.232 57.383 56.100 0.084 0.000 0.970 105 R CB -0.606 29.747 30.300 0.088 0.000 0.864 105 R HN 0.238 nan 8.270 nan 0.000 0.440 106 A N 1.006 123.848 122.820 0.036 0.000 1.845 106 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 106 A C 1.978 179.554 177.584 -0.015 0.000 1.195 106 A CA 1.273 53.299 52.037 -0.018 0.000 0.616 106 A CB -1.038 17.910 19.000 -0.088 0.000 0.832 106 A HN 0.449 nan 8.150 nan 0.000 0.443 107 Y N -0.685 119.610 120.300 -0.008 0.000 2.165 107 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 107 Y C 2.301 178.160 175.900 -0.069 0.000 1.155 107 Y CA 1.172 59.255 58.100 -0.028 0.000 1.164 107 Y CB -0.482 37.958 38.460 -0.033 0.000 0.978 107 Y HN 0.210 nan 8.280 nan 0.000 0.513 108 L N -0.375 120.887 121.223 0.065 0.000 1.990 108 L HA -0.264 4.075 4.340 -0.001 0.000 0.213 108 L C 2.758 179.530 176.870 -0.164 0.000 1.072 108 L CA 2.377 57.125 54.840 -0.153 0.000 0.755 108 L CB -1.681 40.222 42.059 -0.259 0.000 0.889 108 L HN 0.373 nan 8.230 nan 0.000 0.432 109 S N -0.985 114.704 115.700 -0.018 0.000 2.368 109 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 109 S C 2.039 176.681 174.600 0.070 0.000 1.030 109 S CA 1.553 59.804 58.200 0.085 0.000 0.999 109 S CB -0.264 63.010 63.200 0.123 0.000 0.844 109 S HN 0.424 nan 8.310 nan 0.000 0.459 110 M N 0.402 120.033 119.600 0.052 0.000 2.108 110 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 110 M C 2.575 178.917 176.300 0.070 0.000 1.066 110 M CA 1.737 57.072 55.300 0.059 0.000 1.107 110 M CB -0.929 31.709 32.600 0.062 0.000 1.356 110 M HN 0.402 nan 8.290 nan 0.000 0.406 111 M N 0.435 120.073 119.600 0.062 0.000 2.065 111 M HA -0.186 4.294 4.480 -0.001 0.000 0.259 111 M C 2.608 178.938 176.300 0.050 0.000 1.069 111 M CA 2.059 57.383 55.300 0.041 0.000 1.110 111 M CB -0.672 31.926 32.600 -0.003 0.000 1.328 111 M HN 0.414 nan 8.290 nan 0.000 0.405 112 A N -0.069 122.784 122.820 0.054 0.000 1.908 112 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 112 A C 1.945 179.614 177.584 0.142 0.000 1.181 112 A CA 1.873 53.999 52.037 0.149 0.000 0.627 112 A CB -0.844 18.337 19.000 0.302 0.000 0.818 112 A HN 0.615 nan 8.150 nan 0.000 0.445 113 Q N -0.456 119.414 119.800 0.116 0.000 2.050 113 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 113 Q C 1.633 177.678 176.000 0.076 0.000 0.980 113 Q CA 1.450 57.309 55.803 0.092 0.000 0.840 113 Q CB -0.187 28.596 28.738 0.076 0.000 0.898 113 Q HN 0.514 nan 8.270 nan 0.000 0.424 114 K N 0.528 120.970 120.400 0.070 0.000 2.555 114 K HA -0.005 4.314 4.320 -0.001 0.000 0.193 114 K C -0.240 176.401 176.600 0.068 0.000 1.032 114 K CA 0.154 56.478 56.287 0.061 0.000 1.004 114 K CB 0.262 32.797 32.500 0.058 0.000 0.804 114 K HN 0.099 nan 8.250 nan 0.000 0.496 115 R N 0.161 120.711 120.500 0.084 0.000 3.205 115 R HA -0.122 4.218 4.340 -0.001 0.000 0.249 115 R C -0.183 176.174 176.300 0.095 0.000 0.937 115 R CA 0.485 56.643 56.100 0.096 0.000 0.641 115 R CB -2.954 27.396 30.300 0.084 0.000 1.114 115 R HN 0.164 nan 8.270 nan 0.000 0.451 116 V N -1.676 118.290 119.914 0.087 0.000 2.637 116 V HA 0.114 4.234 4.120 -0.001 0.000 0.296 116 V C 1.679 177.835 176.094 0.104 0.000 1.046 116 V CA -0.306 62.049 62.300 0.092 0.000 1.066 116 V CB 1.115 32.976 31.823 0.062 0.000 0.968 116 V HN 0.123 nan 8.190 nan 0.000 0.483 117 D N 3.209 123.696 120.400 0.146 0.000 2.149 117 D HA 0.099 4.739 4.640 -0.001 0.000 0.198 117 D C 0.867 177.211 176.300 0.073 0.000 0.990 117 D CA 2.106 56.196 54.000 0.149 0.000 0.839 117 D CB 0.051 41.005 40.800 0.258 0.000 0.948 117 D HN 0.957 nan 8.370 nan 0.000 0.460 118 G N -1.046 107.780 108.800 0.044 0.000 2.682 118 G HA2 0.518 4.478 3.960 -0.001 0.000 0.290 118 G HA3 0.518 4.478 3.960 -0.001 0.000 0.290 118 G C -2.046 172.839 174.900 -0.024 0.000 1.425 118 G CA -0.512 44.578 45.100 -0.018 0.000 0.807 118 G HN 0.032 nan 8.290 nan 0.000 0.482 119 L N 0.185 121.376 121.223 -0.054 0.000 2.409 119 L HA 0.652 4.992 4.340 -0.001 0.000 0.272 119 L C -1.206 175.611 176.870 -0.089 0.000 0.980 119 L CA -0.884 53.916 54.840 -0.067 0.000 0.826 119 L CB 1.813 43.826 42.059 -0.077 0.000 1.268 119 L HN 0.364 nan 8.230 nan 0.000 0.407 120 L N 5.633 126.803 121.223 -0.089 0.000 2.264 120 L HA 0.571 4.911 4.340 -0.001 0.000 0.289 120 L C -0.537 176.251 176.870 -0.136 0.000 1.044 120 L CA -0.257 54.518 54.840 -0.108 0.000 0.807 120 L CB 1.614 43.622 42.059 -0.084 0.000 1.192 120 L HN 0.294 nan 8.230 nan 0.000 0.425 121 V N 5.548 125.366 119.914 -0.161 0.000 2.448 121 V HA 0.524 4.644 4.120 -0.001 0.000 0.295 121 V C 0.053 176.062 176.094 -0.142 0.000 1.025 121 V CA -0.486 61.724 62.300 -0.149 0.000 0.859 121 V CB 1.653 33.397 31.823 -0.133 0.000 0.988 121 V HN 0.797 nan 8.190 nan 0.000 0.431 122 M N 4.687 124.205 119.600 -0.137 0.000 2.353 122 M HA 0.324 4.804 4.480 -0.001 0.000 0.218 122 M C -0.208 175.981 176.300 -0.186 0.000 1.044 122 M CA -0.152 55.065 55.300 -0.139 0.000 0.615 122 M CB 0.553 33.016 32.600 -0.227 0.000 1.531 122 M HN 0.719 nan 8.290 nan 0.000 0.378 123 C N -0.092 119.145 119.300 -0.105 0.000 2.799 123 C HA 0.287 4.747 4.460 -0.001 0.000 0.267 123 C C 1.761 176.559 174.990 -0.319 0.000 1.257 123 C CA 0.591 59.421 59.018 -0.314 0.000 1.702 123 C CB -0.760 26.697 27.740 -0.471 0.000 1.934 123 C HN 1.054 nan 8.230 nan 0.000 0.594 124 S N 0.323 115.970 115.700 -0.088 0.000 1.577 124 S HA -0.235 4.235 4.470 -0.001 0.000 0.240 124 S C -0.066 174.565 174.600 0.052 0.000 0.755 124 S CA 1.859 60.103 58.200 0.074 0.000 1.398 124 S CB -0.830 62.423 63.200 0.088 0.000 1.552 124 S HN 0.831 nan 8.310 nan 0.000 0.510 125 E N 0.286 120.380 120.200 -0.177 0.000 2.171 125 E HA 0.522 4.872 4.350 -0.001 0.000 0.271 125 E C -1.533 174.875 176.600 -0.321 0.000 0.916 125 E CA -0.349 56.002 56.400 -0.081 0.000 0.774 125 E CB 1.104 30.811 29.700 0.012 0.000 1.128 125 E HN 0.460 nan 8.360 nan 0.000 0.403 126 Y N 2.029 122.423 120.300 0.157 0.000 2.836 126 Y HA 0.252 4.801 4.550 -0.001 0.000 0.359 126 Y C -2.169 173.793 175.900 0.103 0.000 1.060 126 Y CA -2.576 55.623 58.100 0.165 0.000 1.161 126 Y CB 0.149 38.770 38.460 0.267 0.000 1.225 126 Y HN 0.396 nan 8.280 nan 0.000 0.621 127 P HA 0.043 nan 4.420 nan 0.000 0.274 127 P C 1.083 178.467 177.300 0.140 0.000 1.237 127 P CA -0.189 62.983 63.100 0.120 0.000 0.793 127 P CB 1.391 33.140 31.700 0.081 0.000 0.977 128 E N 1.473 121.737 120.200 0.107 0.000 2.068 128 E HA -0.204 4.146 4.350 -0.001 0.000 0.207 128 E C -0.793 175.878 176.600 0.118 0.000 1.032 128 E CA 2.428 58.891 56.400 0.105 0.000 0.839 128 E CB -1.934 27.808 29.700 0.071 0.000 0.758 128 E HN 0.383 nan 8.360 nan 0.000 0.457 129 P HA -0.197 nan 4.420 nan 0.000 0.217 129 P C 1.853 179.231 177.300 0.130 0.000 1.162 129 P CA 1.204 64.362 63.100 0.096 0.000 0.901 129 P CB -0.265 31.482 31.700 0.078 0.000 0.793 130 L N -1.234 120.077 121.223 0.146 0.000 2.046 130 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 130 L C 2.067 179.103 176.870 0.277 0.000 1.077 130 L CA 1.641 56.595 54.840 0.189 0.000 0.747 130 L CB -0.829 41.333 42.059 0.172 0.000 0.896 130 L HN -0.044 nan 8.230 nan 0.000 0.432 131 L N 0.064 121.464 121.223 0.295 0.000 2.042 131 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 131 L C 2.963 180.013 176.870 0.300 0.000 1.076 131 L CA 1.941 56.994 54.840 0.355 0.000 0.749 131 L CB -2.054 40.170 42.059 0.274 0.000 0.893 131 L HN 0.290 nan 8.230 nan 0.000 0.432 132 A N -0.496 122.437 122.820 0.189 0.000 1.849 132 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 132 A C 2.411 180.069 177.584 0.122 0.000 1.202 132 A CA 2.231 54.336 52.037 0.112 0.000 0.629 132 A CB -0.591 18.461 19.000 0.087 0.000 0.834 132 A HN 0.337 nan 8.150 nan 0.000 0.447 133 M N -0.787 118.918 119.600 0.175 0.000 2.088 133 M HA -0.212 4.267 4.480 -0.001 0.000 0.256 133 M C 2.194 178.702 176.300 0.345 0.000 1.071 133 M CA 1.885 57.328 55.300 0.240 0.000 1.097 133 M CB -0.553 32.191 32.600 0.239 0.000 1.315 133 M HN 0.456 nan 8.290 nan 0.000 0.406 134 L N -0.535 120.900 121.223 0.352 0.000 2.051 134 L HA -0.286 4.054 4.340 -0.001 0.000 0.214 134 L C 2.356 179.459 176.870 0.388 0.000 1.076 134 L CA 1.714 56.824 54.840 0.450 0.000 0.758 134 L CB -0.721 41.669 42.059 0.552 0.000 0.890 134 L HN 0.387 nan 8.230 nan 0.000 0.433 135 E N 0.286 120.499 120.200 0.022 0.000 2.110 135 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 135 E C 1.870 178.323 176.600 -0.245 0.000 0.988 135 E CA 1.061 57.084 56.400 -0.627 0.000 0.804 135 E CB 0.062 29.379 29.700 -0.638 0.000 0.745 135 E HN 0.445 nan 8.360 nan 0.000 0.458 136 E N -0.816 119.329 120.200 -0.092 0.000 2.455 136 E HA -0.188 4.162 4.350 -0.001 0.000 0.202 136 E C 0.240 176.619 176.600 -0.368 0.000 1.045 136 E CA 0.666 56.927 56.400 -0.231 0.000 0.872 136 E CB 0.038 29.545 29.700 -0.322 0.000 0.792 136 E HN 0.529 nan 8.360 nan 0.000 0.542 137 Y N -0.287 120.047 120.300 0.057 0.000 2.707 137 Y HA 0.183 4.733 4.550 -0.001 0.000 0.249 137 Y C 1.485 177.318 175.900 -0.112 0.000 1.166 137 Y CA -0.554 57.538 58.100 -0.013 0.000 1.184 137 Y CB 0.298 38.726 38.460 -0.053 0.000 1.240 137 Y HN -0.036 nan 8.280 nan 0.000 0.547 138 R N -0.075 120.505 120.500 0.135 0.000 2.226 138 R HA -0.245 4.095 4.340 -0.001 0.000 0.246 138 R C 1.706 178.074 176.300 0.114 0.000 1.161 138 R CA 2.052 58.261 56.100 0.182 0.000 0.997 138 R CB -1.082 29.292 30.300 0.123 0.000 0.870 138 R HN 0.520 nan 8.270 nan 0.000 0.465 139 H N 1.165 120.296 119.070 0.101 0.000 2.489 139 H HA -0.029 4.527 4.556 -0.000 0.000 0.293 139 H C 0.679 176.070 175.328 0.105 0.000 1.066 139 H CA 0.601 56.698 56.048 0.082 0.000 1.305 139 H CB -0.247 29.546 29.762 0.051 0.000 1.386 139 H HN 0.363 nan 8.280 nan 0.000 0.551 140 I N 3.006 123.299 120.570 -0.463 0.000 2.331 140 I HA 0.310 4.480 4.170 -0.001 0.000 0.292 140 I C -2.593 173.483 176.117 -0.068 0.000 0.998 140 I CA -3.112 58.060 61.300 -0.214 0.000 1.267 140 I CB 1.508 39.369 38.000 -0.231 0.000 1.386 140 I HN -0.182 nan 8.210 nan 0.000 0.476 141 P HA 0.152 nan 4.420 nan 0.000 0.267 141 P C -0.972 176.301 177.300 -0.044 0.000 1.205 141 P CA -0.042 63.046 63.100 -0.021 0.000 0.765 141 P CB 0.613 32.295 31.700 -0.030 0.000 0.828 142 M N 2.920 122.489 119.600 -0.052 0.000 2.520 142 M HA 0.551 5.031 4.480 -0.001 0.000 0.280 142 M C -2.013 174.202 176.300 -0.141 0.000 1.232 142 M CA -1.237 54.010 55.300 -0.088 0.000 0.892 142 M CB 2.491 35.049 32.600 -0.070 0.000 1.728 142 M HN 0.128 nan 8.290 nan 0.000 0.475 143 V N 2.506 122.319 119.914 -0.169 0.000 2.604 143 V HA 0.747 4.867 4.120 -0.001 0.000 0.305 143 V C -1.474 174.437 176.094 -0.306 0.000 1.043 143 V CA -0.431 61.735 62.300 -0.224 0.000 0.888 143 V CB 2.049 33.764 31.823 -0.180 0.000 0.995 143 V HN 0.805 nan 8.190 nan 0.000 0.429 144 V N 8.014 127.637 119.914 -0.486 0.000 2.432 144 V HA 0.319 4.438 4.120 -0.001 0.000 0.275 144 V C 0.898 176.687 176.094 -0.508 0.000 1.043 144 V CA -0.183 61.703 62.300 -0.689 0.000 0.925 144 V CB 1.445 32.341 31.823 -1.545 0.000 0.985 144 V HN 1.024 nan 8.190 nan 0.000 0.466 145 M N 2.438 121.831 119.600 -0.345 0.000 2.371 145 M HA 0.252 4.732 4.480 -0.001 0.000 0.246 145 M C 0.127 176.347 176.300 -0.133 0.000 1.103 145 M CA 0.075 55.252 55.300 -0.205 0.000 1.010 145 M CB 0.042 32.559 32.600 -0.138 0.000 1.457 145 M HN 0.734 nan 8.290 nan 0.000 0.486 146 D N -1.209 119.083 120.400 -0.181 0.000 2.599 146 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 146 D C -0.583 175.820 176.300 0.172 0.000 1.313 146 D CA -0.290 53.729 54.000 0.031 0.000 0.815 146 D CB -0.003 40.890 40.800 0.155 0.000 1.077 146 D HN 0.060 nan 8.370 nan 0.000 0.492 147 W N 0.342 121.612 121.300 -0.050 0.000 2.415 147 W HA 0.654 5.314 4.660 -0.001 0.000 0.355 147 W C 1.536 178.036 176.519 -0.031 0.000 1.161 147 W CA -0.858 56.440 57.345 -0.078 0.000 1.315 147 W CB 1.277 30.629 29.460 -0.179 0.000 1.261 147 W HN -0.006 nan 8.180 nan 0.000 0.636 148 G N -0.184 108.752 108.800 0.227 0.000 2.545 148 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.212 148 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.212 148 G C 0.216 175.165 174.900 0.083 0.000 1.144 148 G CA 0.301 45.478 45.100 0.129 0.000 0.813 148 G HN 0.411 nan 8.290 nan 0.000 0.531 149 E N -0.622 119.608 120.200 0.051 0.000 2.423 149 E HA 0.629 4.979 4.350 -0.001 0.000 0.269 149 E C -1.370 175.238 176.600 0.012 0.000 0.948 149 E CA -1.101 55.299 56.400 0.001 0.000 0.802 149 E CB 1.431 31.089 29.700 -0.070 0.000 1.339 149 E HN 0.009 nan 8.360 nan 0.000 0.445 150 A N 1.392 124.210 122.820 -0.003 0.000 2.343 150 A HA 0.293 4.613 4.320 -0.001 0.000 0.305 150 A C 0.130 177.563 177.584 -0.251 0.000 1.308 150 A CA -0.533 51.526 52.037 0.036 0.000 0.949 150 A CB 0.003 19.048 19.000 0.076 0.000 1.148 150 A HN 0.497 nan 8.150 nan 0.000 0.545 151 K N 1.107 121.021 120.400 -0.810 0.000 2.487 151 K HA 0.363 4.683 4.320 -0.001 0.000 0.192 151 K C 0.377 176.710 176.600 -0.445 0.000 1.027 151 K CA 1.064 56.844 56.287 -0.845 0.000 1.054 151 K CB 0.260 31.870 32.500 -1.483 0.000 0.824 151 K HN 0.804 nan 8.250 nan 0.000 0.510 152 A N 0.342 123.031 122.820 -0.218 0.000 2.601 152 A HA 0.270 4.590 4.320 -0.001 0.000 0.291 152 A C -0.993 176.592 177.584 0.001 0.000 1.075 152 A CA -0.749 51.276 52.037 -0.021 0.000 0.671 152 A CB 0.869 19.808 19.000 -0.100 0.000 1.277 152 A HN 0.171 nan 8.150 nan 0.000 0.417 153 D N -0.396 120.079 120.400 0.124 0.000 2.369 153 D HA 0.053 4.693 4.640 -0.001 0.000 0.211 153 D C 0.413 176.814 176.300 0.168 0.000 1.077 153 D CA 0.531 54.602 54.000 0.119 0.000 0.842 153 D CB -0.184 40.703 40.800 0.145 0.000 0.947 153 D HN 0.509 nan 8.370 nan 0.000 0.509 154 F N 1.117 121.115 119.950 0.079 0.000 2.750 154 F HA 0.498 5.025 4.527 -0.001 0.000 0.297 154 F C -0.420 175.413 175.800 0.056 0.000 1.138 154 F CA -0.724 57.315 58.000 0.064 0.000 1.346 154 F CB -0.103 38.938 39.000 0.069 0.000 0.965 154 F HN -0.290 nan 8.300 nan 0.000 0.514 155 T N -2.731 111.680 114.554 -0.238 0.000 2.802 155 T HA 0.306 4.656 4.350 -0.001 0.000 0.311 155 T C -1.424 173.181 174.700 -0.158 0.000 1.405 155 T CA -0.967 60.992 62.100 -0.234 0.000 1.016 155 T CB 2.045 70.662 68.868 -0.419 0.000 1.352 155 T HN -0.125 nan 8.240 nan 0.000 0.498 156 D N 0.346 120.651 120.400 -0.159 0.000 2.340 156 D HA 0.728 5.367 4.640 -0.001 0.000 0.251 156 D C -0.402 175.789 176.300 -0.181 0.000 1.080 156 D CA -0.163 53.761 54.000 -0.128 0.000 0.971 156 D CB 1.493 42.226 40.800 -0.111 0.000 1.137 156 D HN 0.921 nan 8.370 nan 0.000 0.475 157 A N 0.353 123.101 122.820 -0.119 0.000 2.455 157 A HA 0.541 4.861 4.320 -0.001 0.000 0.300 157 A C -1.297 176.239 177.584 -0.080 0.000 1.040 157 A CA -0.748 51.212 52.037 -0.128 0.000 0.697 157 A CB 1.658 20.664 19.000 0.009 0.000 1.265 157 A HN 0.321 nan 8.150 nan 0.000 0.407 158 V N 3.734 123.589 119.914 -0.097 0.000 2.417 158 V HA 0.783 4.903 4.120 -0.001 0.000 0.291 158 V C -0.812 175.263 176.094 -0.033 0.000 1.024 158 V CA -0.615 61.649 62.300 -0.060 0.000 0.861 158 V CB 0.964 32.745 31.823 -0.069 0.000 0.985 158 V HN 1.199 nan 8.190 nan 0.000 0.436 159 I N 4.192 124.751 120.570 -0.018 0.000 2.412 159 I HA 0.682 4.852 4.170 -0.001 0.000 0.296 159 I C 0.470 176.566 176.117 -0.035 0.000 0.987 159 I CA -0.157 61.144 61.300 0.001 0.000 1.180 159 I CB 1.848 39.862 38.000 0.023 0.000 1.340 159 I HN 0.631 nan 8.210 nan 0.000 0.455 160 D N 3.324 123.726 120.400 0.003 0.000 2.350 160 D HA -0.020 4.620 4.640 -0.001 0.000 0.213 160 D C 0.054 176.356 176.300 0.003 0.000 1.031 160 D CA 0.146 54.144 54.000 -0.003 0.000 0.861 160 D CB -0.372 40.467 40.800 0.064 0.000 0.926 160 D HN 0.685 nan 8.370 nan 0.000 0.520 161 N N -0.080 118.637 118.700 0.029 0.000 2.780 161 N HA -0.199 4.541 4.740 -0.001 0.000 0.248 161 N C 1.016 176.659 175.510 0.221 0.000 1.102 161 N CA 0.707 53.820 53.050 0.106 0.000 0.697 161 N CB -1.354 37.151 38.487 0.031 0.000 1.028 161 N HN 0.431 nan 8.380 nan 0.000 0.554 162 A N 0.059 123.005 122.820 0.210 0.000 1.948 162 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 162 A C 1.902 179.667 177.584 0.303 0.000 1.177 162 A CA 1.753 53.928 52.037 0.230 0.000 0.636 162 A CB -0.555 18.525 19.000 0.134 0.000 0.815 162 A HN 0.452 nan 8.150 nan 0.000 0.449 163 F N 1.420 121.462 119.950 0.153 0.000 2.102 163 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 163 F C 2.378 178.299 175.800 0.201 0.000 1.105 163 F CA 2.178 60.277 58.000 0.166 0.000 1.239 163 F CB -0.389 38.676 39.000 0.109 0.000 0.991 163 F HN 0.508 nan 8.300 nan 0.000 0.474 164 E N -0.428 120.069 120.200 0.494 0.000 2.204 164 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 164 E C 2.305 179.055 176.600 0.250 0.000 0.990 164 E CA 1.267 57.876 56.400 0.347 0.000 0.821 164 E CB -0.991 28.910 29.700 0.335 0.000 0.750 164 E HN 0.451 nan 8.360 nan 0.000 0.477 165 G N 0.770 109.738 108.800 0.281 0.000 2.403 165 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.216 165 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.216 165 G C 1.599 176.647 174.900 0.247 0.000 1.154 165 G CA 0.409 45.664 45.100 0.259 0.000 0.784 165 G HN 0.404 nan 8.290 nan 0.000 0.538 166 G N -0.080 108.899 108.800 0.297 0.000 2.440 166 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 166 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 166 G C 1.631 176.557 174.900 0.043 0.000 1.154 166 G CA 1.109 46.334 45.100 0.209 0.000 0.767 166 G HN 0.446 nan 8.290 nan 0.000 0.552 167 Y N 0.841 121.039 120.300 -0.171 0.000 2.263 167 Y HA 0.030 4.579 4.550 -0.001 0.000 0.292 167 Y C 2.899 178.730 175.900 -0.115 0.000 1.130 167 Y CA 1.487 59.463 58.100 -0.206 0.000 1.179 167 Y CB -0.077 38.242 38.460 -0.236 0.000 0.998 167 Y HN 0.117 nan 8.280 nan 0.000 0.532 168 M N -0.341 119.307 119.600 0.081 0.000 2.149 168 M HA -0.253 4.227 4.480 -0.001 0.000 0.261 168 M C 2.447 178.685 176.300 -0.103 0.000 1.064 168 M CA 1.711 57.014 55.300 0.005 0.000 1.102 168 M CB -0.631 31.977 32.600 0.015 0.000 1.369 168 M HN 0.468 nan 8.290 nan 0.000 0.408 169 A N 0.600 123.320 122.820 -0.166 0.000 1.858 169 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 169 A C 2.372 179.872 177.584 -0.139 0.000 1.190 169 A CA 1.935 53.825 52.037 -0.246 0.000 0.617 169 A CB -1.545 17.058 19.000 -0.663 0.000 0.827 169 A HN 0.526 nan 8.150 nan 0.000 0.443 170 G N -0.639 108.051 108.800 -0.184 0.000 2.446 170 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 170 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 170 G C 1.700 176.439 174.900 -0.268 0.000 1.168 170 G CA 0.905 45.816 45.100 -0.315 0.000 0.771 170 G HN 0.351 nan 8.290 nan 0.000 0.551 171 R N -0.397 119.891 120.500 -0.353 0.000 2.113 171 R HA -0.163 4.177 4.340 -0.001 0.000 0.244 171 R C 2.187 178.440 176.300 -0.079 0.000 1.142 171 R CA 1.557 57.494 56.100 -0.272 0.000 0.953 171 R CB -1.330 28.803 30.300 -0.278 0.000 0.860 171 R HN 0.534 nan 8.270 nan 0.000 0.438 172 Y N 1.444 121.662 120.300 -0.136 0.000 2.128 172 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 172 Y C 2.314 178.207 175.900 -0.013 0.000 1.154 172 Y CA 1.595 59.657 58.100 -0.064 0.000 1.149 172 Y CB -0.531 37.891 38.460 -0.063 0.000 0.976 172 Y HN -0.035 nan 8.280 nan 0.000 0.505 173 L N -0.592 120.651 121.223 0.034 0.000 2.012 173 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 173 L C 2.513 179.397 176.870 0.023 0.000 1.073 173 L CA 1.791 56.643 54.840 0.021 0.000 0.748 173 L CB -0.752 41.345 42.059 0.064 0.000 0.891 173 L HN 0.261 nan 8.230 nan 0.000 0.431 174 I N -0.114 120.432 120.570 -0.039 0.000 2.151 174 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 174 I C 2.461 178.536 176.117 -0.068 0.000 1.080 174 I CA 1.574 62.838 61.300 -0.061 0.000 1.339 174 I CB -0.249 37.677 38.000 -0.122 0.000 1.039 174 I HN 0.316 nan 8.210 nan 0.000 0.409 175 E N 0.114 120.253 120.200 -0.101 0.000 2.268 175 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 175 E C 1.754 178.270 176.600 -0.140 0.000 0.995 175 E CA 0.441 56.779 56.400 -0.104 0.000 0.836 175 E CB 0.004 29.648 29.700 -0.095 0.000 0.763 175 E HN 0.375 nan 8.360 nan 0.000 0.491 176 R N -0.222 120.163 120.500 -0.192 0.000 2.320 176 R HA 0.051 4.390 4.340 -0.001 0.000 0.211 176 R C 0.918 177.130 176.300 -0.147 0.000 0.931 176 R CA 0.684 56.674 56.100 -0.184 0.000 1.071 176 R CB 0.760 30.910 30.300 -0.249 0.000 1.025 176 R HN 0.299 nan 8.270 nan 0.000 0.495 177 G N 0.878 109.623 108.800 -0.092 0.000 2.148 177 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.203 177 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.203 177 G C -0.162 174.694 174.900 -0.073 0.000 0.993 177 G CA -0.435 44.631 45.100 -0.057 0.000 0.661 177 G HN 0.375 nan 8.290 nan 0.000 0.518 178 H N -0.149 118.967 119.070 0.078 0.000 2.473 178 H HA 0.559 5.115 4.556 -0.000 0.000 0.327 178 H C 1.082 176.429 175.328 0.032 0.000 1.105 178 H CA -0.134 55.968 56.048 0.092 0.000 1.280 178 H CB 1.339 31.128 29.762 0.045 0.000 1.450 178 H HN 0.237 nan 8.280 nan 0.000 0.492 179 R N 1.060 121.677 120.500 0.196 0.000 2.582 179 R HA 0.089 4.429 4.340 -0.001 0.000 0.285 179 R C -0.367 176.037 176.300 0.174 0.000 0.940 179 R CA 0.075 56.199 56.100 0.040 0.000 1.072 179 R CB 1.095 31.235 30.300 -0.266 0.000 1.527 179 R HN 0.606 nan 8.270 nan 0.000 0.538 180 E N 1.553 121.916 120.200 0.272 0.000 2.183 180 E HA 0.383 4.733 4.350 -0.001 0.000 0.250 180 E C -1.085 175.624 176.600 0.182 0.000 0.901 180 E CA -0.149 56.476 56.400 0.375 0.000 0.741 180 E CB 1.331 31.260 29.700 0.382 0.000 1.182 180 E HN 0.059 nan 8.360 nan 0.000 0.425 181 I N 1.199 121.924 120.570 0.259 0.000 2.689 181 I HA 0.581 4.751 4.170 -0.001 0.000 0.299 181 I C 0.483 176.721 176.117 0.201 0.000 1.059 181 I CA -0.849 60.534 61.300 0.138 0.000 1.055 181 I CB 2.277 40.433 38.000 0.260 0.000 1.243 181 I HN 0.381 nan 8.210 nan 0.000 0.425 182 G N 2.501 111.293 108.800 -0.013 0.000 2.600 182 G HA2 0.727 4.687 3.960 -0.001 0.000 0.303 182 G HA3 0.727 4.687 3.960 -0.001 0.000 0.303 182 G C -1.806 173.074 174.900 -0.033 0.000 1.253 182 G CA -0.727 44.370 45.100 -0.005 0.000 0.974 182 G HN 0.469 nan 8.290 nan 0.000 0.483 183 V N 0.345 120.223 119.914 -0.061 0.000 2.851 183 V HA 0.620 4.739 4.120 -0.001 0.000 0.307 183 V C -1.284 174.676 176.094 -0.223 0.000 1.129 183 V CA -0.862 61.308 62.300 -0.217 0.000 0.932 183 V CB 1.789 33.441 31.823 -0.285 0.000 1.024 183 V HN 0.627 nan 8.190 nan 0.000 0.426 184 I N 9.161 129.527 120.570 -0.340 0.000 2.460 184 I HA 0.425 4.595 4.170 -0.001 0.000 0.277 184 I C -2.366 173.508 176.117 -0.406 0.000 1.057 184 I CA -1.635 59.486 61.300 -0.300 0.000 1.179 184 I CB 1.866 39.707 38.000 -0.265 0.000 1.329 184 I HN 0.488 nan 8.210 nan 0.000 0.478 185 P HA 0.280 nan 4.420 nan 0.000 0.278 185 P C 0.041 177.085 177.300 -0.426 0.000 1.266 185 P CA -0.134 62.744 63.100 -0.369 0.000 0.807 185 P CB 1.451 33.015 31.700 -0.227 0.000 1.094 186 G N 0.075 108.551 108.800 -0.541 0.000 2.535 186 G HA2 0.461 4.421 3.960 -0.001 0.000 0.303 186 G HA3 0.461 4.421 3.960 -0.001 0.000 0.303 186 G C -2.633 172.022 174.900 -0.408 0.000 1.237 186 G CA -1.949 42.644 45.100 -0.845 0.000 0.986 186 G HN 0.302 nan 8.290 nan 0.000 0.494 187 P HA -0.030 nan 4.420 nan 0.000 0.255 187 P C 1.044 178.328 177.300 -0.028 0.000 1.161 187 P CA 0.285 63.326 63.100 -0.098 0.000 0.768 187 P CB 0.285 31.983 31.700 -0.004 0.000 0.746 188 L N 2.649 123.861 121.223 -0.019 0.000 2.353 188 L HA -0.164 4.175 4.340 -0.001 0.000 0.220 188 L C 1.425 178.325 176.870 0.050 0.000 1.133 188 L CA 1.456 56.305 54.840 0.016 0.000 0.798 188 L CB -0.661 41.406 42.059 0.014 0.000 0.922 188 L HN 0.372 nan 8.230 nan 0.000 0.445 189 E N -0.281 119.954 120.200 0.058 0.000 2.494 189 E HA 0.049 4.399 4.350 -0.001 0.000 0.193 189 E C 0.216 176.891 176.600 0.126 0.000 1.074 189 E CA 0.144 56.594 56.400 0.083 0.000 0.867 189 E CB 0.195 29.938 29.700 0.073 0.000 0.924 189 E HN 0.290 nan 8.360 nan 0.000 0.502 190 R N -0.430 120.148 120.500 0.132 0.000 2.803 190 R HA 0.268 4.607 4.340 -0.001 0.000 0.276 190 R C 0.673 177.071 176.300 0.163 0.000 0.978 190 R CA -0.558 55.651 56.100 0.182 0.000 0.939 190 R CB 0.828 31.256 30.300 0.213 0.000 1.179 190 R HN -0.103 nan 8.270 nan 0.000 0.472 191 N N 0.139 118.953 118.700 0.191 0.000 2.013 191 N HA -0.185 4.555 4.740 -0.001 0.000 0.195 191 N C 1.189 176.768 175.510 0.115 0.000 1.051 191 N CA 2.639 55.785 53.050 0.159 0.000 0.851 191 N CB -0.186 38.414 38.487 0.189 0.000 1.044 191 N HN 0.703 nan 8.380 nan 0.000 0.422 192 T N -3.565 111.044 114.554 0.093 0.000 2.996 192 T HA 0.012 4.361 4.350 -0.001 0.000 0.271 192 T C 1.634 176.386 174.700 0.086 0.000 1.126 192 T CA 1.161 63.267 62.100 0.009 0.000 1.103 192 T CB -0.778 68.017 68.868 -0.122 0.000 0.870 192 T HN 0.298 nan 8.240 nan 0.000 0.528 193 G N 1.097 109.965 108.800 0.113 0.000 2.680 193 G HA2 0.407 4.367 3.960 -0.001 0.000 0.224 193 G HA3 0.407 4.367 3.960 -0.001 0.000 0.224 193 G C 1.842 176.754 174.900 0.020 0.000 1.454 193 G CA 0.304 45.412 45.100 0.014 0.000 0.900 193 G HN 0.520 nan 8.290 nan 0.000 0.570 194 A N 0.737 123.589 122.820 0.054 0.000 1.884 194 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 194 A C 2.645 180.301 177.584 0.121 0.000 1.197 194 A CA 2.697 54.781 52.037 0.079 0.000 0.637 194 A CB -1.363 17.689 19.000 0.086 0.000 0.827 194 A HN 0.796 nan 8.150 nan 0.000 0.450 195 G N -1.307 107.575 108.800 0.136 0.000 2.422 195 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 195 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 195 G C 1.754 176.775 174.900 0.200 0.000 1.140 195 G CA 0.887 46.108 45.100 0.202 0.000 0.775 195 G HN 0.598 nan 8.290 nan 0.000 0.545 196 R N -0.845 119.731 120.500 0.127 0.000 2.075 196 R HA 0.126 4.466 4.340 -0.001 0.000 0.226 196 R C 2.381 178.830 176.300 0.248 0.000 1.114 196 R CA 0.663 56.858 56.100 0.158 0.000 0.972 196 R CB -0.451 29.862 30.300 0.021 0.000 0.869 196 R HN 0.332 nan 8.270 nan 0.000 0.437 197 L N 0.968 122.305 121.223 0.191 0.000 2.046 197 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 197 L C 2.179 179.207 176.870 0.263 0.000 1.077 197 L CA 1.979 56.956 54.840 0.228 0.000 0.747 197 L CB -0.685 41.446 42.059 0.119 0.000 0.896 197 L HN 0.132 nan 8.230 nan 0.000 0.432 198 A N -0.622 122.317 122.820 0.199 0.000 1.898 198 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 198 A C 2.353 179.932 177.584 -0.007 0.000 1.181 198 A CA 1.431 53.587 52.037 0.198 0.000 0.620 198 A CB -1.567 17.620 19.000 0.311 0.000 0.819 198 A HN 0.525 nan 8.150 nan 0.000 0.442 199 G N -1.037 107.560 108.800 -0.339 0.000 2.446 199 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 199 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 199 G C 1.484 176.211 174.900 -0.287 0.000 1.168 199 G CA 1.226 45.675 45.100 -1.085 0.000 0.771 199 G HN 0.499 nan 8.290 nan 0.000 0.551 200 F N 0.595 120.450 119.950 -0.158 0.000 2.095 200 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 200 F C 2.580 178.360 175.800 -0.035 0.000 1.104 200 F CA 1.941 59.887 58.000 -0.090 0.000 1.232 200 F CB -0.078 38.963 39.000 0.068 0.000 0.987 200 F HN 0.133 nan 8.300 nan 0.000 0.475 201 M N 0.872 120.555 119.600 0.138 0.000 2.213 201 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 201 M C 2.138 178.410 176.300 -0.047 0.000 1.062 201 M CA 1.746 57.073 55.300 0.046 0.000 1.105 201 M CB -0.579 32.123 32.600 0.170 0.000 1.385 201 M HN 0.193 nan 8.290 nan 0.000 0.417 202 K N -0.107 120.301 120.400 0.013 0.000 2.057 202 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 202 K C 1.796 178.438 176.600 0.070 0.000 1.049 202 K CA 1.838 58.191 56.287 0.109 0.000 0.931 202 K CB -0.499 32.150 32.500 0.249 0.000 0.714 202 K HN 0.231 nan 8.250 nan 0.000 0.440 203 A N 1.066 123.835 122.820 -0.085 0.000 1.940 203 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 203 A C 2.161 179.551 177.584 -0.324 0.000 1.176 203 A CA 1.824 53.620 52.037 -0.402 0.000 0.631 203 A CB -0.519 17.958 19.000 -0.872 0.000 0.814 203 A HN 0.382 nan 8.150 nan 0.000 0.446 204 M N -0.082 119.302 119.600 -0.359 0.000 2.077 204 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 204 M C 2.014 178.236 176.300 -0.129 0.000 1.070 204 M CA 1.478 56.618 55.300 -0.267 0.000 1.125 204 M CB -1.564 30.876 32.600 -0.267 0.000 1.339 204 M HN 0.519 nan 8.290 nan 0.000 0.409 205 E N 0.550 120.706 120.200 -0.073 0.000 2.085 205 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 205 E C 1.804 178.392 176.600 -0.019 0.000 0.994 205 E CA 1.200 57.586 56.400 -0.024 0.000 0.801 205 E CB -0.552 29.157 29.700 0.014 0.000 0.743 205 E HN 0.634 nan 8.360 nan 0.000 0.453 206 E N 0.510 120.705 120.200 -0.008 0.000 2.204 206 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 206 E C 1.637 178.218 176.600 -0.030 0.000 0.990 206 E CA 0.891 57.297 56.400 0.009 0.000 0.821 206 E CB 0.006 29.737 29.700 0.051 0.000 0.750 206 E HN 0.228 nan 8.360 nan 0.000 0.477 207 A N 0.067 122.844 122.820 -0.072 0.000 2.308 207 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 207 A C 0.857 178.389 177.584 -0.086 0.000 1.216 207 A CA -0.108 51.875 52.037 -0.090 0.000 0.864 207 A CB -0.116 18.805 19.000 -0.132 0.000 0.902 207 A HN 0.224 nan 8.150 nan 0.000 0.499 208 M N -1.061 118.501 119.600 -0.064 0.000 2.653 208 M HA -0.162 4.318 4.480 -0.001 0.000 0.203 208 M C -0.793 175.468 176.300 -0.065 0.000 0.502 208 M CA 0.706 55.973 55.300 -0.055 0.000 0.601 208 M CB -1.810 30.759 32.600 -0.051 0.000 2.228 208 M HN 0.368 nan 8.290 nan 0.000 0.711 209 I N 2.057 122.585 120.570 -0.070 0.000 2.392 209 I HA 0.373 4.543 4.170 -0.001 0.000 0.295 209 I C 0.613 176.714 176.117 -0.028 0.000 0.985 209 I CA -0.816 60.451 61.300 -0.056 0.000 1.221 209 I CB 1.604 39.562 38.000 -0.071 0.000 1.366 209 I HN 0.038 nan 8.210 nan 0.000 0.467 210 K N 6.354 126.750 120.400 -0.007 0.000 2.206 210 K HA 0.401 4.720 4.320 -0.001 0.000 0.264 210 K C -0.807 175.811 176.600 0.030 0.000 0.967 210 K CA -0.671 55.616 56.287 0.001 0.000 0.844 210 K CB 2.310 34.796 32.500 -0.024 0.000 1.099 210 K HN 0.387 nan 8.250 nan 0.000 0.441 211 V N 2.950 122.900 119.914 0.060 0.000 2.304 211 V HA 0.271 4.390 4.120 -0.001 0.000 0.269 211 V C -2.227 173.880 176.094 0.022 0.000 1.036 211 V CA -1.933 60.432 62.300 0.109 0.000 0.840 211 V CB 0.457 32.440 31.823 0.266 0.000 1.036 211 V HN 0.719 nan 8.190 nan 0.000 0.466 212 P HA 0.028 nan 4.420 nan 0.000 0.260 212 P C 0.774 178.002 177.300 -0.120 0.000 1.185 212 P CA 0.383 63.332 63.100 -0.252 0.000 0.763 212 P CB 0.655 31.953 31.700 -0.670 0.000 0.776 213 E N 2.034 122.197 120.200 -0.060 0.000 2.333 213 E HA -0.230 4.120 4.350 -0.001 0.000 0.200 213 E C 1.304 177.921 176.600 0.029 0.000 1.010 213 E CA 1.559 57.960 56.400 0.003 0.000 0.841 213 E CB -0.631 29.070 29.700 0.001 0.000 0.757 213 E HN 0.437 nan 8.360 nan 0.000 0.508 214 S N -1.032 114.658 115.700 -0.016 0.000 2.607 214 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 214 S C 0.630 175.426 174.600 0.326 0.000 0.969 214 S CA -0.137 58.110 58.200 0.078 0.000 0.927 214 S CB -0.289 62.925 63.200 0.024 0.000 0.772 214 S HN 0.436 nan 8.310 nan 0.000 0.533 215 W N 1.876 123.168 121.300 -0.013 0.000 3.127 215 W HA 0.537 5.196 4.660 -0.001 0.000 0.344 215 W C 0.234 176.736 176.519 -0.027 0.000 1.151 215 W CA -1.567 55.764 57.345 -0.024 0.000 1.765 215 W CB 0.219 29.670 29.460 -0.016 0.000 1.085 215 W HN 0.248 nan 8.180 nan 0.000 0.596 216 I N 1.310 121.993 120.570 0.188 0.000 2.389 216 I HA 0.584 4.754 4.170 -0.001 0.000 0.288 216 I C -1.221 174.910 176.117 0.024 0.000 0.999 216 I CA -0.834 60.514 61.300 0.080 0.000 1.129 216 I CB 1.207 39.254 38.000 0.079 0.000 1.288 216 I HN -0.293 nan 8.210 nan 0.000 0.444 217 V N 6.448 126.343 119.914 -0.032 0.000 2.577 217 V HA 0.363 4.483 4.120 -0.001 0.000 0.303 217 V C 0.081 176.117 176.094 -0.096 0.000 1.042 217 V CA -0.730 61.541 62.300 -0.048 0.000 0.872 217 V CB 1.644 33.442 31.823 -0.042 0.000 0.998 217 V HN 0.711 nan 8.190 nan 0.000 0.423 218 Q N 2.010 121.759 119.800 -0.085 0.000 2.337 218 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 218 Q C 0.338 176.253 176.000 -0.141 0.000 1.002 218 Q CA 0.510 56.241 55.803 -0.119 0.000 0.888 218 Q CB 1.759 30.446 28.738 -0.085 0.000 1.222 218 Q HN 1.035 nan 8.270 nan 0.000 0.400 219 G N 1.186 109.858 108.800 -0.213 0.000 2.735 219 G HA2 0.421 4.381 3.960 -0.001 0.000 0.301 219 G HA3 0.421 4.381 3.960 -0.001 0.000 0.301 219 G C -0.588 174.154 174.900 -0.262 0.000 1.279 219 G CA -0.570 44.396 45.100 -0.224 0.000 1.019 219 G HN 0.674 nan 8.290 nan 0.000 0.497 220 D N -2.942 117.328 120.400 -0.216 0.000 2.563 220 D HA 0.184 4.824 4.640 -0.001 0.000 0.237 220 D C 0.417 176.674 176.300 -0.071 0.000 1.282 220 D CA -0.711 53.198 54.000 -0.151 0.000 0.816 220 D CB -0.142 40.644 40.800 -0.023 0.000 1.066 220 D HN 0.229 nan 8.370 nan 0.000 0.501 221 F N -0.125 119.779 119.950 -0.077 0.000 2.699 221 F HA -0.217 4.310 4.527 -0.000 0.000 0.343 221 F C 0.024 175.784 175.800 -0.067 0.000 0.633 221 F CA 0.447 58.384 58.000 -0.106 0.000 1.365 221 F CB -1.462 37.442 39.000 -0.160 0.000 1.795 221 F HN 0.052 nan 8.300 nan 0.000 0.304 222 E N 1.360 121.616 120.200 0.093 0.000 2.179 222 E HA 0.275 4.624 4.350 -0.001 0.000 0.275 222 E C -1.615 175.010 176.600 0.041 0.000 0.945 222 E CA -1.618 54.826 56.400 0.074 0.000 0.792 222 E CB 1.372 31.117 29.700 0.075 0.000 1.125 222 E HN -0.155 nan 8.360 nan 0.000 0.397 223 P HA -0.260 nan 4.420 nan 0.000 0.218 223 P C 1.204 178.530 177.300 0.044 0.000 1.152 223 P CA 1.462 64.577 63.100 0.025 0.000 0.857 223 P CB 0.468 32.169 31.700 0.003 0.000 0.787 224 E N 0.474 120.690 120.200 0.027 0.000 2.077 224 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 224 E C 2.134 178.777 176.600 0.073 0.000 0.989 224 E CA 1.967 58.388 56.400 0.035 0.000 0.800 224 E CB -0.899 28.801 29.700 -0.001 0.000 0.746 224 E HN 0.286 nan 8.360 nan 0.000 0.452 225 S N -0.768 114.950 115.700 0.030 0.000 2.383 225 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 225 S C 2.241 176.835 174.600 -0.010 0.000 1.030 225 S CA 1.195 59.395 58.200 -0.000 0.000 1.002 225 S CB -1.126 62.049 63.200 -0.041 0.000 0.829 225 S HN 0.378 nan 8.310 nan 0.000 0.467 226 G N -0.014 108.783 108.800 -0.004 0.000 2.402 226 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.216 226 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.216 226 G C 1.203 176.094 174.900 -0.014 0.000 1.162 226 G CA 0.742 45.823 45.100 -0.031 0.000 0.777 226 G HN 0.545 nan 8.290 nan 0.000 0.539 227 Y N 1.558 121.821 120.300 -0.061 0.000 2.030 227 Y HA -0.236 4.314 4.550 -0.001 0.000 0.274 227 Y C 3.139 179.009 175.900 -0.050 0.000 1.153 227 Y CA 2.380 60.447 58.100 -0.054 0.000 1.115 227 Y CB -0.197 38.235 38.460 -0.046 0.000 0.969 227 Y HN 0.072 nan 8.280 nan 0.000 0.488 228 R N 0.347 120.933 120.500 0.145 0.000 2.112 228 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 228 R C 2.538 178.809 176.300 -0.048 0.000 1.137 228 R CA 1.797 57.928 56.100 0.051 0.000 0.944 228 R CB -1.324 29.014 30.300 0.062 0.000 0.857 228 R HN 0.537 nan 8.270 nan 0.000 0.435 229 A N 0.265 123.050 122.820 -0.060 0.000 1.849 229 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 229 A C 2.128 179.641 177.584 -0.117 0.000 1.202 229 A CA 2.003 53.990 52.037 -0.083 0.000 0.629 229 A CB -0.692 18.248 19.000 -0.099 0.000 0.834 229 A HN 0.278 nan 8.150 nan 0.000 0.447 230 M N -0.348 119.161 119.600 -0.152 0.000 2.103 230 M HA -0.280 4.199 4.480 -0.001 0.000 0.255 230 M C 2.172 178.359 176.300 -0.188 0.000 1.074 230 M CA 2.425 57.615 55.300 -0.183 0.000 1.090 230 M CB -1.066 31.403 32.600 -0.219 0.000 1.325 230 M HN 0.639 nan 8.290 nan 0.000 0.403 231 Q N -0.779 118.886 119.800 -0.225 0.000 2.002 231 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 231 Q C 2.194 178.130 176.000 -0.106 0.000 0.988 231 Q CA 2.311 58.000 55.803 -0.191 0.000 0.843 231 Q CB -0.276 28.349 28.738 -0.188 0.000 0.908 231 Q HN 0.633 nan 8.270 nan 0.000 0.420 232 Q N -0.197 119.557 119.800 -0.076 0.000 2.152 232 Q HA -0.208 4.132 4.340 -0.001 0.000 0.206 232 Q C 2.126 178.110 176.000 -0.026 0.000 0.985 232 Q CA 1.540 57.323 55.803 -0.034 0.000 0.863 232 Q CB -0.132 28.594 28.738 -0.020 0.000 0.904 232 Q HN 0.494 nan 8.270 nan 0.000 0.422 233 I N 0.238 120.769 120.570 -0.066 0.000 2.133 233 I HA -0.306 3.863 4.170 -0.001 0.000 0.238 233 I C 2.079 178.131 176.117 -0.107 0.000 1.074 233 I CA 1.108 62.353 61.300 -0.092 0.000 1.342 233 I CB -0.141 37.746 38.000 -0.188 0.000 1.053 233 I HN 0.170 nan 8.210 nan 0.000 0.404 234 L N -0.767 120.380 121.223 -0.127 0.000 2.291 234 L HA -0.079 4.261 4.340 -0.001 0.000 0.214 234 L C 1.861 178.701 176.870 -0.050 0.000 1.120 234 L CA 0.499 55.276 54.840 -0.106 0.000 0.799 234 L CB -0.477 41.512 42.059 -0.117 0.000 0.925 234 L HN 0.053 nan 8.230 nan 0.000 0.446 235 S N 0.410 116.087 115.700 -0.039 0.000 2.967 235 S HA 0.030 4.500 4.470 -0.001 0.000 0.254 235 S C 0.214 174.828 174.600 0.023 0.000 1.089 235 S CA -0.017 58.176 58.200 -0.011 0.000 1.183 235 S CB -0.650 62.541 63.200 -0.015 0.000 0.848 235 S HN 0.441 nan 8.310 nan 0.000 0.477 236 Q N -0.437 119.389 119.800 0.044 0.000 2.416 236 Q HA 0.462 4.801 4.340 -0.001 0.000 0.281 236 Q C -2.341 173.731 176.000 0.121 0.000 1.067 236 Q CA -1.857 54.001 55.803 0.092 0.000 0.809 236 Q CB 1.398 30.215 28.738 0.132 0.000 1.418 236 Q HN -0.045 nan 8.270 nan 0.000 0.411 237 P HA -0.295 nan 4.420 nan 0.000 0.216 237 P C -0.250 177.183 177.300 0.222 0.000 1.167 237 P CA 1.627 64.813 63.100 0.142 0.000 0.933 237 P CB -0.123 31.655 31.700 0.130 0.000 0.793 238 H N 0.488 119.655 119.070 0.162 0.000 2.467 238 H HA 0.437 4.993 4.556 -0.000 0.000 0.326 238 H C 0.260 175.842 175.328 0.423 0.000 1.094 238 H CA -1.023 55.172 56.048 0.246 0.000 1.253 238 H CB 0.884 30.777 29.762 0.218 0.000 1.439 238 H HN 0.074 nan 8.280 nan 0.000 0.479 239 R N 4.634 125.205 120.500 0.118 0.000 2.725 239 R HA 0.465 4.805 4.340 -0.001 0.000 0.277 239 R C -3.186 172.760 176.300 -0.589 0.000 0.987 239 R CA -2.140 53.837 56.100 -0.206 0.000 0.901 239 R CB 1.819 32.021 30.300 -0.162 0.000 1.207 239 R HN 0.343 nan 8.270 nan 0.000 0.463 240 P HA -0.043 nan 4.420 nan 0.000 0.271 240 P C 0.191 177.239 177.300 -0.420 0.000 1.238 240 P CA -0.008 62.422 63.100 -1.117 0.000 0.794 240 P CB 0.708 31.602 31.700 -1.343 0.000 0.959 241 T N -3.647 110.803 114.554 -0.173 0.000 3.054 241 T HA 0.567 4.917 4.350 -0.001 0.000 0.255 241 T C 0.378 175.025 174.700 -0.089 0.000 1.035 241 T CA 0.058 62.147 62.100 -0.018 0.000 0.941 241 T CB -0.119 68.868 68.868 0.199 0.000 1.026 241 T HN 0.679 nan 8.240 nan 0.000 0.533 242 A N 0.393 123.091 122.820 -0.204 0.000 2.589 242 A HA 0.693 5.012 4.320 -0.001 0.000 0.296 242 A C -1.492 175.980 177.584 -0.187 0.000 1.062 242 A CA -0.706 51.156 52.037 -0.290 0.000 0.686 242 A CB 1.737 20.358 19.000 -0.632 0.000 1.282 242 A HN 0.284 nan 8.150 nan 0.000 0.404 243 V N 1.878 121.713 119.914 -0.131 0.000 2.588 243 V HA 0.559 4.678 4.120 -0.001 0.000 0.304 243 V C -1.100 175.011 176.094 0.030 0.000 1.042 243 V CA -0.456 61.794 62.300 -0.083 0.000 0.877 243 V CB 1.692 33.432 31.823 -0.139 0.000 0.996 243 V HN 0.890 nan 8.190 nan 0.000 0.425 244 F N 5.393 125.217 119.950 -0.209 0.000 2.391 244 F HA 0.583 5.110 4.527 -0.001 0.000 0.359 244 F C -0.091 175.561 175.800 -0.248 0.000 1.122 244 F CA -1.404 56.441 58.000 -0.259 0.000 1.120 244 F CB 0.777 39.418 39.000 -0.599 0.000 1.142 244 F HN 0.565 nan 8.300 nan 0.000 0.483 245 C N 6.696 125.730 119.300 -0.443 0.000 2.271 245 C HA 0.518 4.978 4.460 -0.001 0.000 0.323 245 C C 1.694 176.284 174.990 -0.668 0.000 1.245 245 C CA 0.024 58.712 59.018 -0.550 0.000 1.548 245 C CB -0.366 27.255 27.740 -0.198 0.000 2.214 245 C HN 1.080 nan 8.230 nan 0.000 0.477 246 G N 3.836 112.139 108.800 -0.828 0.000 2.591 246 G HA2 0.303 4.262 3.960 -0.001 0.000 0.218 246 G HA3 0.303 4.262 3.960 -0.001 0.000 0.218 246 G C 0.680 175.525 174.900 -0.090 0.000 1.113 246 G CA 0.892 45.679 45.100 -0.522 0.000 0.740 246 G HN 1.297 nan 8.290 nan 0.000 0.569 247 G N -1.162 107.646 108.800 0.013 0.000 2.768 247 G HA2 0.418 4.377 3.960 -0.001 0.000 0.297 247 G HA3 0.418 4.377 3.960 -0.001 0.000 0.297 247 G C -0.188 174.796 174.900 0.139 0.000 1.430 247 G CA -0.259 44.936 45.100 0.158 0.000 1.030 247 G HN -0.104 nan 8.290 nan 0.000 0.553 248 D N 1.154 121.650 120.400 0.160 0.000 2.133 248 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 248 D C 2.553 179.037 176.300 0.308 0.000 0.997 248 D CA 0.861 54.998 54.000 0.228 0.000 0.840 248 D CB 0.250 41.145 40.800 0.158 0.000 0.947 248 D HN 0.369 nan 8.370 nan 0.000 0.452 249 I N 0.362 121.060 120.570 0.213 0.000 2.226 249 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 249 I C 2.434 178.601 176.117 0.084 0.000 1.100 249 I CA 0.919 62.314 61.300 0.160 0.000 1.374 249 I CB -0.828 37.239 38.000 0.111 0.000 1.057 249 I HN 0.108 nan 8.210 nan 0.000 0.413 250 M N 0.401 120.048 119.600 0.079 0.000 2.213 250 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 250 M C 2.443 178.745 176.300 0.004 0.000 1.062 250 M CA 1.817 57.127 55.300 0.017 0.000 1.105 250 M CB -0.355 32.221 32.600 -0.041 0.000 1.385 250 M HN 0.269 nan 8.290 nan 0.000 0.417 251 A N 0.897 123.747 122.820 0.049 0.000 1.902 251 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 251 A C 2.115 179.709 177.584 0.016 0.000 1.181 251 A CA 1.926 53.999 52.037 0.059 0.000 0.623 251 A CB -0.727 18.371 19.000 0.165 0.000 0.818 251 A HN 0.681 nan 8.150 nan 0.000 0.443 252 M N -0.561 119.010 119.600 -0.048 0.000 2.213 252 M HA 0.043 4.523 4.480 -0.001 0.000 0.263 252 M C 1.815 178.019 176.300 -0.160 0.000 1.062 252 M CA 2.170 57.273 55.300 -0.328 0.000 1.105 252 M CB -0.789 31.302 32.600 -0.849 0.000 1.385 252 M HN 0.120 nan 8.290 nan 0.000 0.417 253 G N -0.227 108.539 108.800 -0.057 0.000 2.421 253 G HA2 0.090 4.050 3.960 -0.001 0.000 0.217 253 G HA3 0.090 4.050 3.960 -0.001 0.000 0.217 253 G C 1.593 176.507 174.900 0.025 0.000 1.143 253 G CA 0.648 45.772 45.100 0.040 0.000 0.784 253 G HN 0.663 nan 8.290 nan 0.000 0.541 254 A N 0.286 123.082 122.820 -0.041 0.000 1.968 254 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 254 A C 2.282 179.811 177.584 -0.091 0.000 1.169 254 A CA 0.987 52.967 52.037 -0.095 0.000 0.638 254 A CB -0.282 18.665 19.000 -0.089 0.000 0.812 254 A HN 0.280 nan 8.150 nan 0.000 0.446 255 L N -0.600 120.589 121.223 -0.058 0.000 2.017 255 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 255 L C 2.742 179.586 176.870 -0.043 0.000 1.073 255 L CA 1.472 56.285 54.840 -0.046 0.000 0.745 255 L CB -1.411 40.624 42.059 -0.040 0.000 0.894 255 L HN 0.586 nan 8.230 nan 0.000 0.432 256 C N -0.713 118.575 119.300 -0.019 0.000 2.359 256 C HA -0.311 4.149 4.460 -0.001 0.000 0.277 256 C C 3.032 178.035 174.990 0.022 0.000 1.192 256 C CA 1.224 60.272 59.018 0.050 0.000 1.759 256 C CB -1.194 26.646 27.740 0.167 0.000 2.038 256 C HN 0.637 nan 8.230 nan 0.000 0.448 257 A N 0.218 122.948 122.820 -0.149 0.000 1.892 257 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 257 A C 2.456 179.918 177.584 -0.204 0.000 1.188 257 A CA 2.951 54.737 52.037 -0.418 0.000 0.631 257 A CB -1.318 17.168 19.000 -0.857 0.000 0.822 257 A HN 0.965 nan 8.150 nan 0.000 0.447 258 A N -0.079 122.649 122.820 -0.153 0.000 1.865 258 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 258 A C 1.861 179.408 177.584 -0.062 0.000 1.191 258 A CA 2.391 54.368 52.037 -0.101 0.000 0.623 258 A CB -0.962 17.991 19.000 -0.079 0.000 0.826 258 A HN 0.607 nan 8.150 nan 0.000 0.444 259 D N -0.596 119.780 120.400 -0.041 0.000 2.123 259 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 259 D C 1.900 178.196 176.300 -0.007 0.000 0.992 259 D CA 1.790 55.781 54.000 -0.015 0.000 0.833 259 D CB -0.176 40.624 40.800 -0.000 0.000 0.954 259 D HN 0.649 nan 8.370 nan 0.000 0.455 260 E N -0.568 119.630 120.200 -0.002 0.000 2.106 260 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 260 E C 1.821 178.419 176.600 -0.003 0.000 0.984 260 E CA 0.767 57.178 56.400 0.018 0.000 0.806 260 E CB -0.151 29.597 29.700 0.079 0.000 0.750 260 E HN 0.526 nan 8.360 nan 0.000 0.458 261 M N -0.204 119.376 119.600 -0.034 0.000 2.682 261 M HA 0.146 4.625 4.480 -0.001 0.000 0.235 261 M C 1.038 177.325 176.300 -0.021 0.000 1.114 261 M CA 0.758 56.039 55.300 -0.031 0.000 1.053 261 M CB -0.098 32.470 32.600 -0.054 0.000 1.599 261 M HN 0.183 nan 8.290 nan 0.000 0.520 262 G N 1.877 110.668 108.800 -0.015 0.000 2.198 262 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 262 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 262 G C -0.320 174.572 174.900 -0.013 0.000 1.025 262 G CA -0.204 44.891 45.100 -0.009 0.000 0.769 262 G HN 0.355 nan 8.290 nan 0.000 0.507 263 L N -0.073 121.137 121.223 -0.023 0.000 2.357 263 L HA 0.694 5.033 4.340 -0.001 0.000 0.273 263 L C 0.720 177.580 176.870 -0.017 0.000 1.080 263 L CA -1.134 53.691 54.840 -0.025 0.000 0.803 263 L CB 1.310 43.343 42.059 -0.043 0.000 1.174 263 L HN 0.111 nan 8.230 nan 0.000 0.443 264 R N 1.709 122.203 120.500 -0.010 0.000 2.312 264 R HA 0.581 4.921 4.340 -0.001 0.000 0.311 264 R C -1.374 174.927 176.300 0.001 0.000 1.004 264 R CA -0.579 55.521 56.100 -0.001 0.000 0.902 264 R CB 1.362 31.665 30.300 0.005 0.000 1.073 264 R HN 0.336 nan 8.270 nan 0.000 0.457 265 V N 6.654 126.573 119.914 0.007 0.000 2.448 265 V HA 0.324 4.444 4.120 -0.001 0.000 0.295 265 V C -1.558 174.554 176.094 0.029 0.000 1.025 265 V CA -1.324 60.984 62.300 0.015 0.000 0.859 265 V CB 2.057 33.887 31.823 0.011 0.000 0.988 265 V HN 0.654 nan 8.190 nan 0.000 0.431 266 P HA 0.073 nan 4.420 nan 0.000 0.255 266 P C 0.917 178.239 177.300 0.038 0.000 1.248 266 P CA 0.132 63.255 63.100 0.038 0.000 0.807 266 P CB 0.607 32.342 31.700 0.058 0.000 1.150 267 Q N 0.742 120.561 119.800 0.031 0.000 2.082 267 Q HA -0.206 4.133 4.340 -0.001 0.000 0.211 267 Q C 1.702 177.716 176.000 0.024 0.000 1.002 267 Q CA 2.300 58.120 55.803 0.028 0.000 0.868 267 Q CB -0.920 27.830 28.738 0.020 0.000 0.931 267 Q HN 0.324 nan 8.270 nan 0.000 0.414 268 D N -0.788 119.619 120.400 0.012 0.000 2.162 268 D HA 0.021 4.661 4.640 -0.001 0.000 0.205 268 D C 0.200 176.499 176.300 -0.002 0.000 0.964 268 D CA 0.845 54.847 54.000 0.004 0.000 0.847 268 D CB 0.430 41.226 40.800 -0.008 0.000 0.988 268 D HN 0.173 nan 8.370 nan 0.000 0.480 269 V N -1.035 118.871 119.914 -0.013 0.000 2.841 269 V HA 0.549 4.669 4.120 -0.001 0.000 0.310 269 V C -0.201 175.878 176.094 -0.026 0.000 1.090 269 V CA -1.017 61.260 62.300 -0.038 0.000 0.930 269 V CB 2.179 33.953 31.823 -0.083 0.000 1.014 269 V HN -0.223 nan 8.190 nan 0.000 0.425 270 S N 2.849 118.517 115.700 -0.053 0.000 2.578 270 S HA 0.865 5.335 4.470 -0.001 0.000 0.283 270 S C -0.766 173.795 174.600 -0.064 0.000 1.195 270 S CA -0.434 57.737 58.200 -0.048 0.000 1.050 270 S CB 1.404 64.538 63.200 -0.109 0.000 1.012 270 S HN 0.726 nan 8.310 nan 0.000 0.511 271 L N 3.429 124.649 121.223 -0.004 0.000 2.408 271 L HA 0.665 5.005 4.340 -0.001 0.000 0.268 271 L C -1.211 175.706 176.870 0.078 0.000 0.986 271 L CA -0.351 54.500 54.840 0.019 0.000 0.820 271 L CB 1.565 43.637 42.059 0.022 0.000 1.303 271 L HN 0.695 nan 8.230 nan 0.000 0.411 272 I N 3.431 124.079 120.570 0.130 0.000 2.465 272 I HA 0.697 4.867 4.170 -0.001 0.000 0.291 272 I C 0.195 176.469 176.117 0.262 0.000 1.014 272 I CA -0.287 61.120 61.300 0.178 0.000 1.093 272 I CB 1.767 39.870 38.000 0.172 0.000 1.267 272 I HN 0.744 nan 8.210 nan 0.000 0.431 273 G N 5.256 114.171 108.800 0.193 0.000 2.702 273 G HA2 0.424 4.384 3.960 -0.001 0.000 0.254 273 G HA3 0.424 4.384 3.960 -0.001 0.000 0.254 273 G C -2.042 173.054 174.900 0.327 0.000 1.380 273 G CA -0.176 45.055 45.100 0.219 0.000 1.042 273 G HN 0.504 nan 8.290 nan 0.000 0.557 274 Y N -0.668 119.711 120.300 0.131 0.000 2.333 274 Y HA 0.434 4.983 4.550 -0.001 0.000 0.319 274 Y C -0.489 175.440 175.900 0.048 0.000 1.200 274 Y CA -0.945 57.231 58.100 0.127 0.000 1.084 274 Y CB 1.767 40.348 38.460 0.202 0.000 1.268 274 Y HN 0.638 nan 8.280 nan 0.000 0.422 275 D N 1.841 122.474 120.400 0.387 0.000 3.577 275 D HA -0.150 4.489 4.640 -0.001 0.000 0.184 275 D C -0.461 175.897 176.300 0.097 0.000 0.467 275 D CA 0.982 55.141 54.000 0.264 0.000 0.751 275 D CB -0.805 40.105 40.800 0.184 0.000 1.577 275 D HN 0.510 nan 8.370 nan 0.000 0.505 276 N N 0.787 119.522 118.700 0.058 0.000 2.648 276 N HA -0.164 4.576 4.740 -0.001 0.000 0.265 276 N C -1.007 174.526 175.510 0.038 0.000 1.100 276 N CA 0.668 53.740 53.050 0.036 0.000 0.715 276 N CB -0.976 37.608 38.487 0.162 0.000 0.881 276 N HN 0.205 nan 8.380 nan 0.000 0.548 277 V N 2.520 122.429 119.914 -0.008 0.000 2.924 277 V HA 0.118 4.238 4.120 -0.001 0.000 0.305 277 V C 2.130 178.208 176.094 -0.026 0.000 1.073 277 V CA -0.103 62.203 62.300 0.008 0.000 1.098 277 V CB 1.155 33.000 31.823 0.037 0.000 1.000 277 V HN 0.575 nan 8.190 nan 0.000 0.484 278 R N 2.587 123.094 120.500 0.012 0.000 2.198 278 R HA -0.198 4.142 4.340 -0.001 0.000 0.258 278 R C 0.977 177.293 176.300 0.026 0.000 1.173 278 R CA 2.199 58.312 56.100 0.022 0.000 0.991 278 R CB -0.159 30.166 30.300 0.041 0.000 0.879 278 R HN 0.932 nan 8.270 nan 0.000 0.460 279 N N -1.715 116.999 118.700 0.024 0.000 2.480 279 N HA 0.169 4.909 4.740 -0.001 0.000 0.281 279 N C 0.540 175.933 175.510 -0.195 0.000 1.381 279 N CA 0.122 53.219 53.050 0.078 0.000 0.903 279 N CB 1.121 39.775 38.487 0.278 0.000 1.274 279 N HN -0.017 nan 8.380 nan 0.000 0.505 280 A N 1.473 123.962 122.820 -0.551 0.000 2.014 280 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 280 A C 2.239 179.407 177.584 -0.694 0.000 1.163 280 A CA 0.534 51.836 52.037 -1.224 0.000 0.652 280 A CB -0.400 18.146 19.000 -0.757 0.000 0.808 280 A HN 0.290 nan 8.150 nan 0.000 0.449 281 R N -1.264 118.961 120.500 -0.458 0.000 2.237 281 R HA -0.103 4.237 4.340 -0.001 0.000 0.219 281 R C 0.253 176.280 176.300 -0.455 0.000 1.080 281 R CA 1.075 56.889 56.100 -0.476 0.000 0.995 281 R CB -0.220 29.691 30.300 -0.649 0.000 0.875 281 R HN 0.589 nan 8.270 nan 0.000 0.462 282 Y N -0.829 119.470 120.300 -0.002 0.000 2.485 282 Y HA 0.193 4.743 4.550 -0.001 0.000 0.260 282 Y C 0.174 176.249 175.900 0.292 0.000 1.173 282 Y CA -0.700 57.473 58.100 0.121 0.000 1.252 282 Y CB 0.068 38.590 38.460 0.104 0.000 1.123 282 Y HN -0.193 nan 8.280 nan 0.000 0.524 283 F N 0.291 120.305 119.950 0.107 0.000 2.480 283 F HA 0.262 4.789 4.527 -0.001 0.000 0.319 283 F C 0.955 176.795 175.800 0.067 0.000 1.230 283 F CA -0.626 57.420 58.000 0.077 0.000 1.285 283 F CB 0.302 39.329 39.000 0.046 0.000 1.208 283 F HN -0.343 nan 8.300 nan 0.000 0.579 284 T N 3.948 118.642 114.554 0.232 0.000 2.934 284 T HA 0.359 4.709 4.350 -0.001 0.000 0.328 284 T C -2.324 172.439 174.700 0.104 0.000 1.068 284 T CA -0.991 61.191 62.100 0.136 0.000 1.018 284 T CB 1.343 70.266 68.868 0.091 0.000 1.009 284 T HN 0.244 nan 8.240 nan 0.000 0.471 285 P HA 0.562 nan 4.420 nan 0.000 0.279 285 P C -0.710 176.663 177.300 0.123 0.000 1.276 285 P CA -0.727 62.432 63.100 0.099 0.000 0.801 285 P CB 0.623 32.365 31.700 0.070 0.000 1.127 286 A N 0.877 123.739 122.820 0.071 0.000 2.545 286 A HA 0.139 4.459 4.320 -0.001 0.000 0.253 286 A C 0.185 177.774 177.584 0.008 0.000 1.074 286 A CA -0.141 51.904 52.037 0.012 0.000 0.760 286 A CB -0.987 17.983 19.000 -0.050 0.000 1.005 286 A HN 0.543 nan 8.150 nan 0.000 0.506 287 L N 3.415 124.624 121.223 -0.023 0.000 2.410 287 L HA 0.238 4.578 4.340 -0.001 0.000 0.273 287 L C 0.679 177.518 176.870 -0.053 0.000 1.144 287 L CA 0.951 55.781 54.840 -0.016 0.000 0.863 287 L CB 0.592 42.614 42.059 -0.061 0.000 1.140 287 L HN 0.685 nan 8.230 nan 0.000 0.463 288 T N 4.319 118.867 114.554 -0.010 0.000 2.794 288 T HA 0.478 4.828 4.350 -0.001 0.000 0.296 288 T C 0.009 174.677 174.700 -0.054 0.000 0.949 288 T CA 0.018 62.090 62.100 -0.047 0.000 1.101 288 T CB 0.604 69.467 68.868 -0.008 0.000 0.905 288 T HN 0.830 nan 8.240 nan 0.000 0.516 289 T N 2.443 116.932 114.554 -0.108 0.000 2.711 289 T HA 0.535 4.884 4.350 -0.001 0.000 0.302 289 T C -1.538 173.055 174.700 -0.178 0.000 1.373 289 T CA -0.740 61.303 62.100 -0.096 0.000 1.000 289 T CB 0.829 69.672 68.868 -0.041 0.000 1.483 289 T HN 0.283 nan 8.240 nan 0.000 0.499 290 I N 3.230 123.641 120.570 -0.265 0.000 2.315 290 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 290 I C 0.161 176.102 176.117 -0.293 0.000 1.006 290 I CA -0.351 60.678 61.300 -0.451 0.000 1.265 290 I CB 0.685 38.047 38.000 -1.063 0.000 1.387 290 I HN 0.748 nan 8.210 nan 0.000 0.475 291 H N 5.795 124.737 119.070 -0.214 0.000 2.620 291 H HA 0.300 4.856 4.556 -0.001 0.000 0.313 291 H C -0.323 175.005 175.328 -0.001 0.000 1.075 291 H CA -0.155 55.841 56.048 -0.086 0.000 1.397 291 H CB 0.873 30.593 29.762 -0.070 0.000 1.446 291 H HN 0.549 nan 8.280 nan 0.000 0.493 292 Q N 6.213 125.620 119.800 -0.655 0.000 2.290 292 Q HA 0.352 4.692 4.340 -0.001 0.000 0.259 292 Q C -2.606 172.976 176.000 -0.697 0.000 0.941 292 Q CA -2.430 53.155 55.803 -0.364 0.000 0.912 292 Q CB 1.538 30.298 28.738 0.037 0.000 1.244 292 Q HN 0.486 nan 8.270 nan 0.000 0.441 293 P HA 0.096 nan 4.420 nan 0.000 0.256 293 P C -0.557 176.707 177.300 -0.060 0.000 1.688 293 P CA 0.009 63.081 63.100 -0.046 0.000 1.162 293 P CB 0.607 32.358 31.700 0.086 0.000 1.870 294 K N 1.727 122.065 120.400 -0.103 0.000 2.009 294 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 294 K C 1.135 177.690 176.600 -0.075 0.000 1.049 294 K CA 2.291 58.506 56.287 -0.120 0.000 0.929 294 K CB -0.249 32.158 32.500 -0.155 0.000 0.714 294 K HN 0.346 nan 8.250 nan 0.000 0.440 295 D N -0.356 120.026 120.400 -0.029 0.000 2.117 295 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 295 D C 1.705 177.998 176.300 -0.010 0.000 0.982 295 D CA 1.473 55.459 54.000 -0.023 0.000 0.828 295 D CB -0.425 40.373 40.800 -0.002 0.000 0.967 295 D HN 0.038 nan 8.370 nan 0.000 0.464 296 S N 0.574 116.281 115.700 0.011 0.000 2.383 296 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 296 S C 1.973 176.574 174.600 0.001 0.000 1.030 296 S CA 0.448 58.659 58.200 0.018 0.000 1.002 296 S CB -0.572 62.651 63.200 0.038 0.000 0.829 296 S HN 0.234 nan 8.310 nan 0.000 0.467 297 L N 1.426 122.639 121.223 -0.016 0.000 1.989 297 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 297 L C 2.594 179.441 176.870 -0.038 0.000 1.071 297 L CA 1.662 56.482 54.840 -0.035 0.000 0.749 297 L CB -1.078 40.944 42.059 -0.061 0.000 0.890 297 L HN 0.462 nan 8.230 nan 0.000 0.431 298 G N -0.461 108.311 108.800 -0.047 0.000 2.453 298 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.215 298 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.215 298 G C 1.303 176.204 174.900 0.002 0.000 1.201 298 G CA 0.833 45.907 45.100 -0.045 0.000 0.784 298 G HN 0.638 nan 8.290 nan 0.000 0.545 299 E N -0.157 120.048 120.200 0.009 0.000 2.085 299 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 299 E C 2.261 178.911 176.600 0.083 0.000 0.994 299 E CA 1.814 58.250 56.400 0.060 0.000 0.801 299 E CB -0.786 28.938 29.700 0.040 0.000 0.743 299 E HN 0.295 nan 8.360 nan 0.000 0.453 300 T N 0.491 115.066 114.554 0.036 0.000 2.720 300 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 300 T C 1.888 176.591 174.700 0.005 0.000 1.037 300 T CA 1.640 63.751 62.100 0.018 0.000 1.144 300 T CB -0.369 68.501 68.868 0.003 0.000 0.864 300 T HN 0.457 nan 8.240 nan 0.000 0.444 301 A N 0.988 123.810 122.820 0.003 0.000 1.873 301 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 301 A C 1.987 179.574 177.584 0.005 0.000 1.186 301 A CA 1.297 53.320 52.037 -0.024 0.000 0.616 301 A CB -1.031 17.942 19.000 -0.044 0.000 0.823 301 A HN 0.478 nan 8.150 nan 0.000 0.442 302 F N 1.776 121.663 119.950 -0.105 0.000 2.192 302 F HA -0.232 4.295 4.527 -0.001 0.000 0.301 302 F C 1.913 177.638 175.800 -0.126 0.000 1.079 302 F CA 1.876 59.803 58.000 -0.123 0.000 1.303 302 F CB -0.267 38.669 39.000 -0.106 0.000 1.024 302 F HN 0.228 nan 8.300 nan 0.000 0.494 303 N N 0.192 118.849 118.700 -0.073 0.000 2.135 303 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 303 N C 1.968 177.355 175.510 -0.205 0.000 1.027 303 N CA 1.872 54.819 53.050 -0.172 0.000 0.849 303 N CB -0.559 37.902 38.487 -0.044 0.000 1.002 303 N HN 0.346 nan 8.380 nan 0.000 0.425 304 M N 0.109 119.624 119.600 -0.142 0.000 2.108 304 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 304 M C 1.965 178.156 176.300 -0.181 0.000 1.066 304 M CA 1.075 56.295 55.300 -0.134 0.000 1.107 304 M CB -0.324 32.214 32.600 -0.103 0.000 1.356 304 M HN 0.065 nan 8.290 nan 0.000 0.406 305 L N 0.596 121.681 121.223 -0.230 0.000 1.970 305 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 305 L C 2.261 178.930 176.870 -0.334 0.000 1.071 305 L CA 1.779 56.461 54.840 -0.263 0.000 0.751 305 L CB -0.900 40.987 42.059 -0.285 0.000 0.889 305 L HN 0.161 nan 8.230 nan 0.000 0.432 306 L N -0.084 120.823 121.223 -0.526 0.000 2.021 306 L HA -0.308 4.032 4.340 -0.001 0.000 0.215 306 L C 2.305 179.008 176.870 -0.278 0.000 1.074 306 L CA 2.332 56.867 54.840 -0.508 0.000 0.760 306 L CB -1.012 40.674 42.059 -0.621 0.000 0.889 306 L HN 0.593 nan 8.230 nan 0.000 0.433 307 D N -1.014 119.251 120.400 -0.225 0.000 2.087 307 D HA -0.262 4.378 4.640 -0.001 0.000 0.192 307 D C 2.373 178.606 176.300 -0.112 0.000 0.993 307 D CA 1.662 55.578 54.000 -0.140 0.000 0.828 307 D CB -0.167 40.564 40.800 -0.114 0.000 0.968 307 D HN 0.171 nan 8.370 nan 0.000 0.448 308 R N -0.630 119.802 120.500 -0.113 0.000 2.117 308 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 308 R C 2.476 178.731 176.300 -0.075 0.000 1.143 308 R CA 1.175 57.227 56.100 -0.079 0.000 0.968 308 R CB -0.340 29.912 30.300 -0.080 0.000 0.863 308 R HN 0.350 nan 8.270 nan 0.000 0.444 309 I N -0.844 119.661 120.570 -0.109 0.000 2.094 309 I HA -0.284 3.885 4.170 -0.001 0.000 0.234 309 I C 2.407 178.482 176.117 -0.070 0.000 1.063 309 I CA 1.366 62.613 61.300 -0.088 0.000 1.328 309 I CB -0.369 37.558 38.000 -0.122 0.000 1.058 309 I HN 0.069 nan 8.210 nan 0.000 0.400 310 V N 1.246 121.107 119.914 -0.087 0.000 2.229 310 V HA -0.208 3.911 4.120 -0.001 0.000 0.243 310 V C 1.681 177.746 176.094 -0.049 0.000 1.042 310 V CA 2.077 64.338 62.300 -0.065 0.000 1.000 310 V CB -0.730 31.055 31.823 -0.063 0.000 0.637 310 V HN 0.480 nan 8.190 nan 0.000 0.446 311 N N 0.448 119.117 118.700 -0.051 0.000 2.627 311 N HA -0.053 4.687 4.740 -0.001 0.000 0.196 311 N C 0.845 176.338 175.510 -0.028 0.000 1.268 311 N CA 0.622 53.650 53.050 -0.036 0.000 0.904 311 N CB -0.699 37.765 38.487 -0.038 0.000 1.016 311 N HN 0.652 nan 8.380 nan 0.000 0.448 312 K N 0.374 120.757 120.400 -0.029 0.000 3.003 312 K HA -0.269 4.050 4.320 -0.001 0.000 0.257 312 K C 0.203 176.796 176.600 -0.012 0.000 0.958 312 K CA 0.309 56.586 56.287 -0.016 0.000 0.707 312 K CB -0.859 31.638 32.500 -0.005 0.000 1.279 312 K HN 0.403 nan 8.250 nan 0.000 0.479 313 R N 0.351 120.838 120.500 -0.022 0.000 2.811 313 R HA -0.053 4.287 4.340 -0.001 0.000 0.265 313 R C 0.828 177.125 176.300 -0.004 0.000 1.026 313 R CA 0.483 56.574 56.100 -0.016 0.000 1.142 313 R CB 0.531 30.816 30.300 -0.026 0.000 1.027 313 R HN 0.170 nan 8.270 nan 0.000 0.465 314 E N 0.911 121.114 120.200 0.004 0.000 2.467 314 E HA 0.036 4.386 4.350 -0.001 0.000 0.213 314 E C -0.629 175.985 176.600 0.023 0.000 0.823 314 E CA 0.342 56.753 56.400 0.018 0.000 1.233 314 E CB 0.533 30.245 29.700 0.021 0.000 1.233 314 E HN 0.629 nan 8.360 nan 0.000 0.585 315 E N 3.073 123.282 120.200 0.014 0.000 2.259 315 E HA 0.220 4.570 4.350 -0.001 0.000 0.281 315 E C -2.324 174.279 176.600 0.006 0.000 1.027 315 E CA -2.161 54.248 56.400 0.015 0.000 0.838 315 E CB 0.384 30.090 29.700 0.010 0.000 1.066 315 E HN -0.031 nan 8.360 nan 0.000 0.401 316 P HA -0.096 nan 4.420 nan 0.000 0.267 316 P C -0.737 176.558 177.300 -0.009 0.000 1.200 316 P CA 0.050 63.149 63.100 -0.002 0.000 0.772 316 P CB 0.759 32.465 31.700 0.011 0.000 0.855 317 Q N 0.978 120.764 119.800 -0.023 0.000 2.668 317 Q HA 0.636 4.976 4.340 -0.001 0.000 0.298 317 Q C -1.330 174.656 176.000 -0.023 0.000 1.071 317 Q CA -0.776 55.014 55.803 -0.022 0.000 0.789 317 Q CB 2.016 30.736 28.738 -0.030 0.000 1.497 317 Q HN 0.562 nan 8.270 nan 0.000 0.460 318 S N 0.725 116.415 115.700 -0.018 0.000 2.584 318 S HA 0.471 4.940 4.470 -0.001 0.000 0.282 318 S C -1.451 173.143 174.600 -0.011 0.000 1.138 318 S CA -0.711 57.481 58.200 -0.014 0.000 0.987 318 S CB 0.251 63.453 63.200 0.004 0.000 1.137 318 S HN 0.554 nan 8.310 nan 0.000 0.457 319 I N 3.110 123.669 120.570 -0.018 0.000 2.441 319 I HA 0.461 4.631 4.170 -0.001 0.000 0.295 319 I C 0.301 176.406 176.117 -0.020 0.000 0.994 319 I CA -0.658 60.635 61.300 -0.011 0.000 1.144 319 I CB 1.877 39.869 38.000 -0.012 0.000 1.314 319 I HN 0.676 nan 8.210 nan 0.000 0.445 320 E N 4.100 124.289 120.200 -0.019 0.000 2.283 320 E HA 0.564 4.914 4.350 -0.001 0.000 0.271 320 E C -1.108 175.423 176.600 -0.116 0.000 1.031 320 E CA -0.596 55.756 56.400 -0.080 0.000 0.868 320 E CB 2.892 32.548 29.700 -0.074 0.000 1.094 320 E HN 0.250 nan 8.360 nan 0.000 0.401 321 V N 1.865 121.629 119.914 -0.251 0.000 3.102 321 V HA 0.327 4.446 4.120 -0.001 0.000 0.312 321 V C -1.463 174.362 176.094 -0.449 0.000 1.135 321 V CA -0.583 61.609 62.300 -0.179 0.000 1.022 321 V CB 2.210 33.995 31.823 -0.063 0.000 1.056 321 V HN 0.668 nan 8.190 nan 0.000 0.436 322 H N 3.899 123.012 119.070 0.072 0.000 2.609 322 H HA 0.461 5.016 4.556 -0.000 0.000 0.344 322 H C -2.582 172.804 175.328 0.097 0.000 1.040 322 H CA -1.446 54.653 56.048 0.085 0.000 1.216 322 H CB 2.207 32.013 29.762 0.072 0.000 1.529 322 H HN 0.531 nan 8.280 nan 0.000 0.519 323 P HA 0.210 nan 4.420 nan 0.000 0.274 323 P C -0.342 177.035 177.300 0.130 0.000 1.246 323 P CA -0.425 62.764 63.100 0.148 0.000 0.795 323 P CB 1.621 33.416 31.700 0.158 0.000 1.006 324 R N 0.422 120.969 120.500 0.078 0.000 2.629 324 R HA 0.467 4.807 4.340 -0.001 0.000 0.266 324 R C -1.245 175.030 176.300 -0.042 0.000 1.051 324 R CA -1.040 55.081 56.100 0.035 0.000 0.895 324 R CB 0.662 31.000 30.300 0.064 0.000 1.246 324 R HN 0.282 nan 8.270 nan 0.000 0.459 325 L N 4.099 125.266 121.223 -0.094 0.000 2.397 325 L HA 0.428 4.768 4.340 -0.001 0.000 0.271 325 L C -0.854 175.915 176.870 -0.169 0.000 1.148 325 L CA -0.043 54.688 54.840 -0.180 0.000 0.825 325 L CB 0.721 42.628 42.059 -0.253 0.000 1.117 325 L HN 0.725 nan 8.230 nan 0.000 0.456 326 I N 4.799 125.249 120.570 -0.200 0.000 2.476 326 I HA 0.280 4.449 4.170 -0.001 0.000 0.281 326 I C -0.063 175.940 176.117 -0.190 0.000 1.040 326 I CA -0.479 60.721 61.300 -0.166 0.000 1.094 326 I CB 1.678 39.599 38.000 -0.132 0.000 1.219 326 I HN 0.620 nan 8.210 nan 0.000 0.450 327 E N 5.240 125.340 120.200 -0.167 0.000 2.223 327 E HA 0.308 4.658 4.350 -0.001 0.000 0.282 327 E C 0.005 176.564 176.600 -0.070 0.000 1.046 327 E CA 0.052 56.377 56.400 -0.125 0.000 0.857 327 E CB 1.649 31.319 29.700 -0.051 0.000 1.055 327 E HN 0.447 nan 8.360 nan 0.000 0.409 328 R N 1.501 121.971 120.500 -0.050 0.000 2.721 328 R HA 0.391 4.731 4.340 -0.001 0.000 0.104 328 R C 0.219 176.523 176.300 0.007 0.000 1.052 328 R CA -0.332 55.745 56.100 -0.038 0.000 0.852 328 R CB 0.702 30.961 30.300 -0.069 0.000 0.799 328 R HN 0.334 nan 8.270 nan 0.000 0.373 329 R N -0.083 120.428 120.500 0.018 0.000 2.616 329 R HA 0.210 4.550 4.340 -0.001 0.000 0.427 329 R C 0.300 176.634 176.300 0.057 0.000 1.030 329 R CA 0.339 56.464 56.100 0.042 0.000 1.133 329 R CB 1.214 31.533 30.300 0.033 0.000 1.444 329 R HN 0.419 nan 8.270 nan 0.000 0.578 330 S N -0.682 115.057 115.700 0.064 0.000 2.575 330 S HA 0.148 4.618 4.470 -0.001 0.000 0.215 330 S C 0.697 175.346 174.600 0.082 0.000 0.966 330 S CA -0.173 58.070 58.200 0.071 0.000 0.911 330 S CB 0.290 63.535 63.200 0.076 0.000 0.780 330 S HN 0.035 nan 8.310 nan 0.000 0.514 331 V N 1.212 121.194 119.914 0.114 0.000 2.769 331 V HA 0.878 4.997 4.120 -0.001 0.000 0.312 331 V C 0.022 176.196 176.094 0.134 0.000 1.061 331 V CA -0.433 61.951 62.300 0.140 0.000 0.931 331 V CB 1.501 33.468 31.823 0.240 0.000 1.010 331 V HN 0.531 nan 8.190 nan 0.000 0.433 332 A N 1.867 124.780 122.820 0.155 0.000 2.469 332 A HA 0.751 5.071 4.320 -0.001 0.000 0.299 332 A C -0.972 176.697 177.584 0.142 0.000 1.098 332 A CA -0.734 51.378 52.037 0.125 0.000 0.737 332 A CB 1.131 20.191 19.000 0.101 0.000 1.312 332 A HN 0.735 nan 8.150 nan 0.000 0.414 333 D N 0.535 120.947 120.400 0.021 0.000 2.449 333 D HA 0.394 5.033 4.640 -0.001 0.000 0.236 333 D C 0.690 176.852 176.300 -0.231 0.000 1.149 333 D CA 1.163 55.112 54.000 -0.085 0.000 0.878 333 D CB 0.904 41.664 40.800 -0.067 0.000 1.198 333 D HN 0.721 nan 8.370 nan 0.000 0.446 334 G N 0.506 109.010 108.800 -0.494 0.000 2.521 334 G HA2 0.385 4.345 3.960 -0.001 0.000 0.323 334 G HA3 0.385 4.345 3.960 -0.001 0.000 0.323 334 G C -1.784 172.976 174.900 -0.234 0.000 1.211 334 G CA -1.063 43.638 45.100 -0.665 0.000 0.979 334 G HN 0.209 nan 8.290 nan 0.000 0.490 335 P HA -0.055 nan 4.420 nan 0.000 0.221 335 P C 0.762 177.852 177.300 -0.350 0.000 1.145 335 P CA 1.002 63.940 63.100 -0.270 0.000 0.795 335 P CB 0.063 31.528 31.700 -0.392 0.000 0.775 336 F N -1.374 118.533 119.950 -0.073 0.000 2.693 336 F HA 0.285 4.811 4.527 -0.001 0.000 0.303 336 F C 2.337 178.200 175.800 0.105 0.000 1.097 336 F CA -0.332 57.668 58.000 0.001 0.000 1.330 336 F CB -0.443 38.518 39.000 -0.066 0.000 1.067 336 F HN -0.235 nan 8.300 nan 0.000 0.565 337 R N 1.115 121.707 120.500 0.154 0.000 2.122 337 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 337 R C 1.456 177.817 176.300 0.103 0.000 1.129 337 R CA 2.437 58.586 56.100 0.081 0.000 0.925 337 R CB -0.496 29.798 30.300 -0.009 0.000 0.850 337 R HN 0.214 nan 8.270 nan 0.000 0.431 338 D N -0.442 120.007 120.400 0.081 0.000 2.265 338 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 338 D C 0.468 176.706 176.300 -0.103 0.000 0.977 338 D CA 1.123 55.089 54.000 -0.057 0.000 0.871 338 D CB -0.199 40.484 40.800 -0.196 0.000 0.925 338 D HN 0.356 nan 8.370 nan 0.000 0.485 339 Y N 1.081 121.400 120.300 0.033 0.000 2.994 339 Y HA 0.286 4.836 4.550 -0.001 0.000 0.393 339 Y C 0.920 176.855 175.900 0.058 0.000 1.118 339 Y CA -0.068 58.066 58.100 0.057 0.000 1.906 339 Y CB -0.361 38.169 38.460 0.116 0.000 1.925 339 Y HN -0.280 nan 8.280 nan 0.000 0.446 340 R N 0.000 120.573 120.500 0.122 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.146 56.100 0.077 0.000 0.921 340 R CB 0.000 30.337 30.300 0.062 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535