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 1gqq_1_A DATA FIRST_RESID 18 DATA SEQUENCE VQQIHFIGIG GAGMSGIAEI LLNEGYQISG SDIADGVVTQ RLAQAGAKIY DATA SEQUENCE IGHAEEHIEG ASVVVVSSAI KDDNPELVTS KQKRIPVIQR AQMLAEIMRF DATA SEQUENCE RHGIAVAGTH GKTTTTAMIS MIYTQAKLDP TFVXXXXXXX XXXXXXXXXS DATA SEQUENCE RYLIAEADEX XXXFLHLQPM VSVVTNMEXX XXXXXXXXFE KMKATYVKFL DATA SEQUENCE HNLPFYGLAV MCADDPVLME LVPKVGRQVI TYGFSEQADY RIEDYEQTGF DATA SEQUENCE QGHYTVICPN NERINVLLNV PGKHNALNAT AALAVAKEEG IANEAILEAL DATA SEQUENCE ADFQGAGRRF DQLGEFIRPN GKVRLVDDYG HHPTEVGVTI KAAREGWGDK DATA SEQUENCE RIVMIFQPHR YSRTRDLFDD FVQVLSQVDA LIMLDVYAAG EAPIVGADSK DATA SEQUENCE SLCRSIRNLG KVDPILVSDT SQLGDVLDQI IQDGDLILAQ GAGSVSKISR DATA SEQUENCE GLAESWKN 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.199 176.094 0.175 0.000 1.182 18 V CA 0.000 62.368 62.300 0.113 0.000 1.235 18 V CB 0.000 31.884 31.823 0.101 0.000 1.184 19 Q N 2.470 122.358 119.800 0.147 0.000 2.254 19 Q HA 0.378 4.716 4.340 -0.004 0.000 0.259 19 Q C 0.458 176.570 176.000 0.185 0.000 0.815 19 Q CA 0.151 56.054 55.803 0.168 0.000 0.961 19 Q CB 0.896 29.688 28.738 0.091 0.000 1.140 19 Q HN 0.894 nan 8.270 nan 0.000 0.502 20 Q N 1.150 121.035 119.800 0.141 0.000 2.331 20 Q HA 0.491 4.829 4.340 -0.004 0.000 0.267 20 Q C -1.519 174.550 176.000 0.115 0.000 1.006 20 Q CA -0.472 55.413 55.803 0.136 0.000 0.818 20 Q CB 1.467 30.274 28.738 0.114 0.000 1.276 20 Q HN 0.256 nan 8.270 nan 0.000 0.450 21 I N 2.933 123.576 120.570 0.122 0.000 2.404 21 I HA 0.271 4.439 4.170 -0.004 0.000 0.293 21 I C -0.720 175.487 176.117 0.150 0.000 0.992 21 I CA -0.712 60.622 61.300 0.056 0.000 1.149 21 I CB 1.572 39.545 38.000 -0.045 0.000 1.315 21 I HN 0.640 nan 8.210 nan 0.000 0.446 22 H N 5.926 124.978 119.070 -0.031 0.000 2.481 22 H HA 0.545 5.099 4.556 -0.004 0.000 0.333 22 H C -1.590 173.725 175.328 -0.022 0.000 1.066 22 H CA -0.469 55.622 56.048 0.071 0.000 1.209 22 H CB 0.865 30.668 29.762 0.068 0.000 1.445 22 H HN 0.281 nan 8.280 nan 0.000 0.488 23 F N 5.203 124.830 119.950 -0.537 0.000 2.436 23 F HA 0.349 4.874 4.527 -0.004 0.000 0.340 23 F C -0.041 175.514 175.800 -0.409 0.000 1.113 23 F CA -0.745 57.062 58.000 -0.322 0.000 1.022 23 F CB 1.069 39.955 39.000 -0.191 0.000 1.128 23 F HN 0.449 nan 8.300 nan 0.000 0.466 24 I N 3.151 123.712 120.570 -0.014 0.000 2.291 24 I HA 0.407 4.575 4.170 -0.004 0.000 0.290 24 I C 0.510 176.677 176.117 0.084 0.000 1.050 24 I CA -0.197 61.140 61.300 0.062 0.000 1.245 24 I CB 0.479 38.505 38.000 0.045 0.000 1.405 24 I HN 0.837 nan 8.210 nan 0.000 0.478 25 G N 5.528 114.425 108.800 0.163 0.000 2.638 25 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.269 25 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.269 25 G C 0.303 175.267 174.900 0.106 0.000 1.141 25 G CA -0.153 45.046 45.100 0.165 0.000 1.081 25 G HN 0.747 nan 8.290 nan 0.000 0.527 26 I N -0.230 120.386 120.570 0.077 0.000 3.291 26 I HA 0.251 4.419 4.170 -0.004 0.000 0.279 26 I C 1.999 178.092 176.117 -0.040 0.000 1.294 26 I CA 1.337 62.635 61.300 -0.002 0.000 1.428 26 I CB 0.090 38.042 38.000 -0.079 0.000 1.070 26 I HN 0.349 nan 8.210 nan 0.000 0.478 27 G N 0.249 109.049 108.800 0.000 0.000 3.088 27 G HA2 0.174 4.131 3.960 -0.004 0.000 0.217 27 G HA3 0.174 4.131 3.960 -0.004 0.000 0.217 27 G C 0.828 175.727 174.900 -0.001 0.000 1.159 27 G CA 0.200 45.291 45.100 -0.015 0.000 0.760 27 G HN 0.458 nan 8.290 nan 0.000 0.550 28 G N 0.240 109.050 108.800 0.017 0.000 2.491 28 G HA2 0.507 4.464 3.960 -0.004 0.000 0.242 28 G HA3 0.507 4.464 3.960 -0.004 0.000 0.242 28 G C 0.440 175.344 174.900 0.008 0.000 1.266 28 G CA 0.312 45.425 45.100 0.021 0.000 0.844 28 G HN 0.479 nan 8.290 nan 0.000 0.571 29 A N 0.375 123.200 122.820 0.008 0.000 2.406 29 A HA 0.610 4.927 4.320 -0.004 0.000 0.243 29 A C 1.649 179.240 177.584 0.012 0.000 1.082 29 A CA 1.100 53.139 52.037 0.003 0.000 0.786 29 A CB 0.005 19.009 19.000 0.006 0.000 1.029 29 A HN 2.522 nan 8.150 nan 0.000 0.495 30 G N -0.250 108.556 108.800 0.010 0.000 2.454 30 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.225 30 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.225 30 G C 1.042 175.962 174.900 0.032 0.000 1.138 30 G CA 0.842 45.956 45.100 0.023 0.000 0.667 30 G HN 0.563 nan 8.290 nan 0.000 0.512 31 M N 1.364 120.980 119.600 0.026 0.000 2.398 31 M HA 0.107 4.585 4.480 -0.004 0.000 0.261 31 M C 2.982 179.213 176.300 -0.115 0.000 1.125 31 M CA 2.153 57.476 55.300 0.039 0.000 1.183 31 M CB -1.361 31.297 32.600 0.097 0.000 1.322 31 M HN 0.636 nan 8.290 nan 0.000 0.467 32 S N 1.098 116.720 115.700 -0.130 0.000 2.372 32 S HA -0.164 4.304 4.470 -0.004 0.000 0.227 32 S C 2.135 176.629 174.600 -0.177 0.000 1.044 32 S CA 1.690 59.775 58.200 -0.193 0.000 1.050 32 S CB -1.791 61.334 63.200 -0.125 0.000 0.901 32 S HN 0.542 nan 8.310 nan 0.000 0.447 33 G N 1.815 110.554 108.800 -0.101 0.000 2.529 33 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.219 33 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.219 33 G C 1.430 176.291 174.900 -0.064 0.000 1.177 33 G CA 1.169 46.224 45.100 -0.076 0.000 0.773 33 G HN 0.554 nan 8.290 nan 0.000 0.573 34 I N 1.053 121.605 120.570 -0.031 0.000 2.353 34 I HA -0.069 4.098 4.170 -0.004 0.000 0.248 34 I C 3.235 179.345 176.117 -0.011 0.000 1.119 34 I CA 0.748 62.070 61.300 0.037 0.000 1.417 34 I CB -0.094 37.990 38.000 0.140 0.000 1.078 34 I HN 0.265 nan 8.210 nan 0.000 0.421 35 A N 0.140 122.799 122.820 -0.267 0.000 1.902 35 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 35 A C 2.225 179.674 177.584 -0.224 0.000 1.181 35 A CA 1.867 53.575 52.037 -0.549 0.000 0.623 35 A CB -0.569 17.730 19.000 -1.167 0.000 0.818 35 A HN 0.442 nan 8.150 nan 0.000 0.443 36 E N -0.394 119.703 120.200 -0.172 0.000 2.150 36 E HA -0.122 4.226 4.350 -0.004 0.000 0.193 36 E C 1.818 178.394 176.600 -0.039 0.000 0.985 36 E CA 0.952 57.291 56.400 -0.102 0.000 0.814 36 E CB -0.183 29.459 29.700 -0.098 0.000 0.752 36 E HN 0.691 nan 8.360 nan 0.000 0.466 37 I N 0.599 121.158 120.570 -0.019 0.000 2.252 37 I HA -0.282 3.885 4.170 -0.004 0.000 0.245 37 I C 2.191 178.357 176.117 0.082 0.000 1.102 37 I CA 0.874 62.190 61.300 0.027 0.000 1.385 37 I CB -0.141 37.881 38.000 0.037 0.000 1.064 37 I HN 0.209 nan 8.210 nan 0.000 0.414 38 L N -0.159 121.126 121.223 0.103 0.000 2.191 38 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 38 L C 2.497 179.515 176.870 0.247 0.000 1.103 38 L CA 0.819 55.781 54.840 0.203 0.000 0.769 38 L CB -0.346 41.787 42.059 0.123 0.000 0.908 38 L HN 0.284 nan 8.230 nan 0.000 0.438 39 L N 0.044 121.337 121.223 0.116 0.000 2.072 39 L HA -0.138 4.200 4.340 -0.004 0.000 0.205 39 L C 2.203 179.116 176.870 0.071 0.000 1.079 39 L CA 1.601 56.493 54.840 0.086 0.000 0.752 39 L CB -0.523 41.543 42.059 0.011 0.000 0.906 39 L HN 0.256 nan 8.230 nan 0.000 0.436 40 N N -0.480 118.250 118.700 0.051 0.000 2.459 40 N HA -0.191 4.546 4.740 -0.004 0.000 0.181 40 N C 1.620 177.154 175.510 0.040 0.000 1.046 40 N CA 0.789 53.859 53.050 0.033 0.000 0.904 40 N CB -0.066 38.431 38.487 0.017 0.000 0.964 40 N HN 0.521 nan 8.380 nan 0.000 0.444 41 E N -0.109 120.139 120.200 0.082 0.000 2.274 41 E HA -0.056 4.292 4.350 -0.004 0.000 0.194 41 E C 0.820 177.391 176.600 -0.048 0.000 0.996 41 E CA 0.801 57.235 56.400 0.055 0.000 0.840 41 E CB 0.098 29.905 29.700 0.180 0.000 0.772 41 E HN 0.410 nan 8.360 nan 0.000 0.491 42 G N -0.930 107.863 108.800 -0.012 0.000 2.229 42 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.189 42 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.189 42 G C -0.131 174.726 174.900 -0.071 0.000 1.000 42 G CA -0.007 45.048 45.100 -0.075 0.000 0.663 42 G HN 0.203 nan 8.290 nan 0.000 0.493 43 Y N 1.231 121.549 120.300 0.031 0.000 2.394 43 Y HA 0.430 4.978 4.550 -0.004 0.000 0.351 43 Y C 1.368 177.293 175.900 0.041 0.000 1.272 43 Y CA 0.406 58.531 58.100 0.042 0.000 1.508 43 Y CB 0.379 38.878 38.460 0.065 0.000 1.369 43 Y HN 0.118 nan 8.280 nan 0.000 0.639 44 Q N 1.376 121.319 119.800 0.239 0.000 2.241 44 Q HA 0.379 4.716 4.340 -0.004 0.000 0.254 44 Q C -1.164 174.936 176.000 0.166 0.000 0.917 44 Q CA -0.562 55.331 55.803 0.150 0.000 0.919 44 Q CB 1.430 30.237 28.738 0.114 0.000 1.237 44 Q HN 0.363 nan 8.270 nan 0.000 0.434 45 I N 1.775 122.417 120.570 0.121 0.000 2.509 45 I HA 0.375 4.543 4.170 -0.004 0.000 0.293 45 I C 0.001 176.182 176.117 0.106 0.000 1.020 45 I CA -0.261 61.120 61.300 0.135 0.000 1.088 45 I CB 1.686 39.735 38.000 0.082 0.000 1.267 45 I HN 0.662 nan 8.210 nan 0.000 0.430 46 S N 3.471 119.272 115.700 0.167 0.000 2.607 46 S HA 1.008 5.476 4.470 -0.004 0.000 0.273 46 S C -0.569 174.083 174.600 0.088 0.000 1.148 46 S CA -0.276 58.004 58.200 0.134 0.000 0.833 46 S CB 2.772 66.124 63.200 0.252 0.000 1.130 46 S HN 1.064 nan 8.310 nan 0.000 0.470 47 G N 0.218 109.012 108.800 -0.010 0.000 2.494 47 G HA2 0.714 4.672 3.960 -0.004 0.000 0.308 47 G HA3 0.714 4.672 3.960 -0.004 0.000 0.308 47 G C -1.055 173.909 174.900 0.106 0.000 1.263 47 G CA -0.054 44.876 45.100 -0.284 0.000 0.840 47 G HN 2.006 nan 8.290 nan 0.000 0.479 48 S N -0.714 115.075 115.700 0.149 0.000 2.565 48 S HA 0.799 5.266 4.470 -0.004 0.000 0.269 48 S C -2.018 172.735 174.600 0.254 0.000 1.153 48 S CA -0.612 57.768 58.200 0.301 0.000 0.835 48 S CB 2.969 66.516 63.200 0.578 0.000 1.122 48 S HN 0.890 nan 8.310 nan 0.000 0.462 49 D N -0.470 120.012 120.400 0.138 0.000 2.639 49 D HA 0.379 5.017 4.640 -0.004 0.000 0.271 49 D C 0.562 176.820 176.300 -0.071 0.000 1.254 49 D CA -0.418 53.637 54.000 0.090 0.000 0.810 49 D CB 1.732 42.575 40.800 0.072 0.000 1.351 49 D HN 0.738 nan 8.370 nan 0.000 0.427 50 I N -1.418 119.124 120.570 -0.046 0.000 3.427 50 I HA 0.557 4.725 4.170 -0.004 0.000 0.288 50 I C 0.472 176.576 176.117 -0.021 0.000 1.249 50 I CA 0.063 61.319 61.300 -0.072 0.000 1.421 50 I CB 0.406 38.389 38.000 -0.027 0.000 1.086 50 I HN 0.208 nan 8.210 nan 0.000 0.448 51 A N 1.122 123.942 122.820 -0.000 0.000 2.393 51 A HA 0.543 4.861 4.320 -0.004 0.000 0.306 51 A C -1.618 175.967 177.584 0.001 0.000 1.050 51 A CA -0.455 51.584 52.037 0.003 0.000 0.724 51 A CB 1.355 20.361 19.000 0.009 0.000 1.248 51 A HN 0.185 nan 8.150 nan 0.000 0.424 52 D N 1.371 121.769 120.400 -0.002 0.000 2.359 52 D HA 0.595 5.233 4.640 -0.004 0.000 0.230 52 D C 0.379 176.674 176.300 -0.008 0.000 1.118 52 D CA 0.830 54.825 54.000 -0.008 0.000 0.844 52 D CB 1.128 41.923 40.800 -0.008 0.000 1.059 52 D HN 0.797 nan 8.370 nan 0.000 0.493 53 G N 1.416 110.209 108.800 -0.012 0.000 2.911 53 G HA2 0.304 4.261 3.960 -0.004 0.000 0.299 53 G HA3 0.304 4.261 3.960 -0.004 0.000 0.299 53 G C 0.906 175.796 174.900 -0.017 0.000 1.283 53 G CA -0.153 44.941 45.100 -0.010 0.000 0.805 53 G HN 0.244 nan 8.290 nan 0.000 0.548 54 V N 0.052 119.957 119.914 -0.015 0.000 2.225 54 V HA -0.257 3.861 4.120 -0.004 0.000 0.252 54 V C 2.994 179.071 176.094 -0.028 0.000 1.055 54 V CA 2.479 64.767 62.300 -0.019 0.000 1.032 54 V CB -1.338 30.475 31.823 -0.016 0.000 0.655 54 V HN 0.484 nan 8.190 nan 0.000 0.458 55 V N 0.925 120.821 119.914 -0.029 0.000 2.218 55 V HA -0.380 3.738 4.120 -0.004 0.000 0.251 55 V C 2.811 178.874 176.094 -0.052 0.000 1.057 55 V CA 3.328 65.602 62.300 -0.043 0.000 1.022 55 V CB -1.680 30.118 31.823 -0.042 0.000 0.645 55 V HN 0.892 nan 8.190 nan 0.000 0.451 56 T N -2.002 112.525 114.554 -0.046 0.000 2.803 56 T HA -0.335 4.012 4.350 -0.004 0.000 0.269 56 T C 1.760 176.428 174.700 -0.053 0.000 1.052 56 T CA 2.018 64.086 62.100 -0.053 0.000 1.136 56 T CB -0.443 68.401 68.868 -0.040 0.000 0.864 56 T HN 0.491 nan 8.240 nan 0.000 0.467 57 Q N 0.371 120.146 119.800 -0.041 0.000 2.167 57 Q HA 0.081 4.418 4.340 -0.004 0.000 0.202 57 Q C 2.493 178.466 176.000 -0.045 0.000 0.970 57 Q CA 1.019 56.798 55.803 -0.040 0.000 0.855 57 Q CB -0.139 28.581 28.738 -0.030 0.000 0.911 57 Q HN 0.620 nan 8.270 nan 0.000 0.438 58 R N 0.197 120.668 120.500 -0.047 0.000 2.061 58 R HA -0.117 4.221 4.340 -0.004 0.000 0.230 58 R C 2.007 178.270 176.300 -0.061 0.000 1.140 58 R CA 1.206 57.276 56.100 -0.050 0.000 0.940 58 R CB -0.340 29.930 30.300 -0.050 0.000 0.839 58 R HN 0.244 nan 8.270 nan 0.000 0.429 59 L N 0.800 121.977 121.223 -0.076 0.000 2.081 59 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 59 L C 2.763 179.586 176.870 -0.080 0.000 1.080 59 L CA 1.411 56.196 54.840 -0.092 0.000 0.754 59 L CB -0.557 41.427 42.059 -0.125 0.000 0.893 59 L HN 0.399 nan 8.230 nan 0.000 0.433 60 A N -0.601 122.174 122.820 -0.074 0.000 1.933 60 A HA -0.270 4.047 4.320 -0.004 0.000 0.218 60 A C 2.223 179.772 177.584 -0.058 0.000 1.175 60 A CA 1.816 53.810 52.037 -0.072 0.000 0.628 60 A CB -0.439 18.519 19.000 -0.070 0.000 0.814 60 A HN 0.395 nan 8.150 nan 0.000 0.444 61 Q N -0.530 119.241 119.800 -0.049 0.000 2.378 61 Q HA 0.217 4.554 4.340 -0.004 0.000 0.205 61 Q C 1.724 177.702 176.000 -0.037 0.000 0.954 61 Q CA 1.255 57.035 55.803 -0.039 0.000 0.901 61 Q CB -0.466 28.252 28.738 -0.034 0.000 0.981 61 Q HN 0.552 nan 8.270 nan 0.000 0.483 62 A N -1.205 121.590 122.820 -0.042 0.000 2.119 62 A HA 0.396 4.714 4.320 -0.004 0.000 0.216 62 A C 1.445 179.009 177.584 -0.034 0.000 1.152 62 A CA 0.923 52.937 52.037 -0.038 0.000 0.708 62 A CB -0.152 18.821 19.000 -0.045 0.000 0.805 62 A HN 0.545 nan 8.150 nan 0.000 0.460 63 G N -2.804 105.972 108.800 -0.040 0.000 2.234 63 G HA2 0.297 4.255 3.960 -0.004 0.000 0.153 63 G HA3 0.297 4.255 3.960 -0.004 0.000 0.153 63 G C 0.253 175.131 174.900 -0.038 0.000 1.013 63 G CA 0.045 45.125 45.100 -0.033 0.000 0.712 63 G HN 1.225 nan 8.290 nan 0.000 0.491 64 A N 0.118 122.905 122.820 -0.056 0.000 2.287 64 A HA 0.761 5.079 4.320 -0.004 0.000 0.273 64 A C 0.349 177.878 177.584 -0.092 0.000 1.091 64 A CA 0.217 52.215 52.037 -0.065 0.000 0.817 64 A CB 0.776 19.722 19.000 -0.090 0.000 1.069 64 A HN 0.581 nan 8.150 nan 0.000 0.492 65 K N 1.684 122.020 120.400 -0.107 0.000 2.367 65 K HA 0.587 4.905 4.320 -0.004 0.000 0.263 65 K C -1.455 174.975 176.600 -0.284 0.000 1.000 65 K CA -0.201 55.964 56.287 -0.203 0.000 0.891 65 K CB 0.410 32.798 32.500 -0.185 0.000 1.117 65 K HN 0.612 nan 8.250 nan 0.000 0.443 66 I N 5.032 125.408 120.570 -0.323 0.000 2.498 66 I HA 0.285 4.452 4.170 -0.004 0.000 0.290 66 I C -0.819 175.110 176.117 -0.314 0.000 1.032 66 I CA -1.064 60.083 61.300 -0.255 0.000 1.073 66 I CB 1.227 39.152 38.000 -0.124 0.000 1.251 66 I HN 0.582 nan 8.210 nan 0.000 0.426 67 Y N 5.255 125.491 120.300 -0.107 0.000 2.519 67 Y HA 0.549 5.097 4.550 -0.004 0.000 0.324 67 Y C 0.248 176.121 175.900 -0.045 0.000 1.214 67 Y CA -0.688 57.324 58.100 -0.146 0.000 1.260 67 Y CB 1.422 39.630 38.460 -0.421 0.000 1.311 67 Y HN 0.325 nan 8.280 nan 0.000 0.505 68 I N 1.646 122.325 120.570 0.180 0.000 2.382 68 I HA 0.562 4.730 4.170 -0.004 0.000 0.285 68 I C -0.214 175.931 176.117 0.048 0.000 1.007 68 I CA -0.332 61.011 61.300 0.072 0.000 1.142 68 I CB 1.039 39.065 38.000 0.043 0.000 1.289 68 I HN 0.754 nan 8.210 nan 0.000 0.453 69 G N 4.991 113.735 108.800 -0.095 0.000 3.069 69 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.686 69 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.686 69 G C -0.860 173.963 174.900 -0.129 0.000 1.161 69 G CA -1.042 43.949 45.100 -0.183 0.000 0.804 69 G HN 0.628 nan 8.290 nan 0.000 0.608 70 H N 0.427 119.552 119.070 0.092 0.000 2.690 70 H HA 0.626 5.180 4.556 -0.004 0.000 0.314 70 H C 0.610 175.841 175.328 -0.161 0.000 1.069 70 H CA 0.686 56.766 56.048 0.053 0.000 1.436 70 H CB 1.405 31.201 29.762 0.058 0.000 1.462 70 H HN 1.219 nan 8.280 nan 0.000 0.511 71 A N 2.742 125.302 122.820 -0.433 0.000 2.398 71 A HA 0.209 4.527 4.320 -0.004 0.000 0.301 71 A C 1.195 178.385 177.584 -0.656 0.000 1.041 71 A CA -0.737 50.858 52.037 -0.738 0.000 0.711 71 A CB 1.251 19.583 19.000 -1.113 0.000 1.240 71 A HN 0.839 nan 8.150 nan 0.000 0.420 72 E N 1.122 121.120 120.200 -0.337 0.000 2.333 72 E HA -0.227 4.121 4.350 -0.004 0.000 0.200 72 E C 0.413 176.894 176.600 -0.199 0.000 1.010 72 E CA 2.024 58.297 56.400 -0.211 0.000 0.841 72 E CB 0.093 29.713 29.700 -0.134 0.000 0.757 72 E HN 0.709 nan 8.360 nan 0.000 0.508 73 E N -0.846 119.199 120.200 -0.258 0.000 2.465 73 E HA 0.045 4.393 4.350 -0.004 0.000 0.191 73 E C 0.332 176.917 176.600 -0.025 0.000 1.053 73 E CA 0.207 56.540 56.400 -0.112 0.000 0.869 73 E CB 0.126 29.784 29.700 -0.069 0.000 0.977 73 E HN 0.501 nan 8.360 nan 0.000 0.483 74 H N -0.724 118.201 119.070 -0.241 0.000 2.526 74 H HA 0.223 4.777 4.556 -0.004 0.000 0.274 74 H C 1.064 176.241 175.328 -0.253 0.000 0.999 74 H CA 0.076 55.964 56.048 -0.267 0.000 1.157 74 H CB 0.442 30.034 29.762 -0.284 0.000 1.407 74 H HN 0.157 nan 8.280 nan 0.000 0.568 75 I N 0.279 120.773 120.570 -0.127 0.000 3.854 75 I HA -0.023 4.144 4.170 -0.004 0.000 0.312 75 I C 0.329 176.404 176.117 -0.070 0.000 1.273 75 I CA 0.096 61.264 61.300 -0.220 0.000 1.298 75 I CB 0.388 38.284 38.000 -0.175 0.000 1.071 75 I HN 0.120 nan 8.210 nan 0.000 0.428 76 E N 1.850 122.043 120.200 -0.012 0.000 2.585 76 E HA 0.111 4.459 4.350 -0.004 0.000 0.252 76 E C 1.121 177.747 176.600 0.044 0.000 0.981 76 E CA 0.911 57.322 56.400 0.019 0.000 0.943 76 E CB 0.177 29.896 29.700 0.032 0.000 0.923 76 E HN 0.476 nan 8.360 nan 0.000 0.486 77 G N 2.100 110.922 108.800 0.037 0.000 2.254 77 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.225 77 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.225 77 G C 0.427 175.362 174.900 0.057 0.000 1.003 77 G CA -0.192 44.938 45.100 0.051 0.000 0.622 77 G HN 0.830 nan 8.290 nan 0.000 0.507 78 A N 0.329 123.182 122.820 0.055 0.000 2.386 78 A HA 0.758 5.076 4.320 -0.004 0.000 0.248 78 A C 1.372 178.981 177.584 0.041 0.000 1.082 78 A CA 1.282 53.360 52.037 0.068 0.000 0.789 78 A CB 0.721 19.766 19.000 0.075 0.000 1.025 78 A HN 0.933 nan 8.150 nan 0.000 0.490 79 S N -0.537 115.187 115.700 0.040 0.000 2.527 79 S HA 0.252 4.720 4.470 -0.004 0.000 0.227 79 S C 0.546 175.148 174.600 0.002 0.000 1.059 79 S CA 0.608 58.823 58.200 0.025 0.000 0.919 79 S CB 0.256 63.480 63.200 0.039 0.000 0.805 79 S HN 0.947 nan 8.310 nan 0.000 0.500 80 V N 0.914 120.820 119.914 -0.014 0.000 3.141 80 V HA 0.792 4.910 4.120 -0.004 0.000 0.312 80 V C -1.834 174.227 176.094 -0.054 0.000 1.157 80 V CA -0.624 61.646 62.300 -0.050 0.000 1.041 80 V CB 2.301 34.072 31.823 -0.087 0.000 1.071 80 V HN 0.013 nan 8.190 nan 0.000 0.441 81 V N 3.805 123.671 119.914 -0.079 0.000 2.733 81 V HA 0.557 4.675 4.120 -0.004 0.000 0.306 81 V C -0.780 175.216 176.094 -0.163 0.000 1.084 81 V CA -0.400 61.869 62.300 -0.051 0.000 0.905 81 V CB 2.219 34.055 31.823 0.021 0.000 1.010 81 V HN 0.757 nan 8.190 nan 0.000 0.424 82 V N 5.843 125.567 119.914 -0.316 0.000 2.513 82 V HA 0.763 4.881 4.120 -0.004 0.000 0.299 82 V C -0.281 175.693 176.094 -0.200 0.000 1.035 82 V CA -0.477 61.611 62.300 -0.354 0.000 0.889 82 V CB 1.942 33.326 31.823 -0.732 0.000 0.988 82 V HN 0.783 nan 8.190 nan 0.000 0.440 83 V N 1.536 121.383 119.914 -0.111 0.000 3.007 83 V HA 0.851 4.969 4.120 -0.004 0.000 0.311 83 V C -0.286 175.790 176.094 -0.030 0.000 1.120 83 V CA -0.461 61.809 62.300 -0.051 0.000 0.980 83 V CB 2.026 33.823 31.823 -0.043 0.000 1.033 83 V HN 0.795 nan 8.190 nan 0.000 0.429 84 S N 1.529 117.224 115.700 -0.008 0.000 2.707 84 S HA 0.462 4.930 4.470 -0.004 0.000 0.276 84 S C 1.096 175.691 174.600 -0.008 0.000 1.179 84 S CA 0.228 58.428 58.200 -0.001 0.000 0.992 84 S CB 1.690 64.900 63.200 0.016 0.000 1.030 84 S HN 0.990 nan 8.310 nan 0.000 0.554 85 S N 1.254 116.952 115.700 -0.003 0.000 2.527 85 S HA 0.123 4.591 4.470 -0.004 0.000 0.222 85 S C 1.883 176.482 174.600 -0.001 0.000 0.985 85 S CA 0.543 58.740 58.200 -0.004 0.000 0.921 85 S CB -0.409 62.791 63.200 -0.000 0.000 0.772 85 S HN 0.742 nan 8.310 nan 0.000 0.529 86 A N 1.373 124.196 122.820 0.004 0.000 2.019 86 A HA 0.017 4.335 4.320 -0.004 0.000 0.219 86 A C 0.790 178.374 177.584 0.000 0.000 1.164 86 A CA 0.822 52.864 52.037 0.009 0.000 0.644 86 A CB -0.337 18.675 19.000 0.020 0.000 0.805 86 A HN 0.340 nan 8.150 nan 0.000 0.449 87 I N 0.530 121.091 120.570 -0.015 0.000 2.519 87 I HA 0.205 4.373 4.170 -0.004 0.000 0.287 87 I C 0.152 176.250 176.117 -0.032 0.000 1.047 87 I CA -0.343 60.932 61.300 -0.041 0.000 1.381 87 I CB 0.887 38.848 38.000 -0.065 0.000 1.417 87 I HN 0.197 nan 8.210 nan 0.000 0.540 88 K N 4.989 125.367 120.400 -0.036 0.000 2.244 88 K HA 0.231 4.549 4.320 -0.004 0.000 0.260 88 K C 0.334 176.919 176.600 -0.024 0.000 0.951 88 K CA -0.779 55.495 56.287 -0.022 0.000 0.826 88 K CB 1.619 34.113 32.500 -0.010 0.000 1.108 88 K HN 0.403 nan 8.250 nan 0.000 0.433 89 D N 1.497 121.886 120.400 -0.018 0.000 6.561 89 D HA -0.287 4.351 4.640 -0.004 0.000 0.194 89 D C 0.968 177.257 176.300 -0.018 0.000 1.820 89 D CA 2.018 56.008 54.000 -0.016 0.000 0.851 89 D CB 0.116 40.910 40.800 -0.010 0.000 0.789 89 D HN 0.634 nan 8.370 nan 0.000 0.761 90 D N -0.087 120.303 120.400 -0.017 0.000 2.366 90 D HA -0.052 4.585 4.640 -0.004 0.000 0.205 90 D C 0.368 176.656 176.300 -0.020 0.000 1.022 90 D CA -0.237 53.755 54.000 -0.014 0.000 0.868 90 D CB -0.111 40.686 40.800 -0.006 0.000 0.953 90 D HN 0.029 nan 8.370 nan 0.000 0.514 91 N N 1.195 119.874 118.700 -0.035 0.000 2.359 91 N HA -0.067 4.671 4.740 -0.004 0.000 0.261 91 N C -1.775 173.712 175.510 -0.039 0.000 1.267 91 N CA -0.748 52.270 53.050 -0.054 0.000 0.864 91 N CB 1.562 39.976 38.487 -0.122 0.000 1.063 91 N HN -0.015 nan 8.380 nan 0.000 0.474 92 P HA -0.103 nan 4.420 nan 0.000 0.216 92 P C 0.588 177.865 177.300 -0.038 0.000 1.150 92 P CA 1.454 64.537 63.100 -0.028 0.000 0.837 92 P CB 0.299 31.985 31.700 -0.024 0.000 0.786 93 E N -0.950 119.234 120.200 -0.026 0.000 2.107 93 E HA -0.127 4.220 4.350 -0.004 0.000 0.191 93 E C 1.912 178.498 176.600 -0.025 0.000 0.982 93 E CA 0.529 56.916 56.400 -0.021 0.000 0.809 93 E CB -0.669 29.067 29.700 0.060 0.000 0.756 93 E HN 0.111 nan 8.360 nan 0.000 0.459 94 L N 0.982 122.186 121.223 -0.031 0.000 1.976 94 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 94 L C 2.245 179.097 176.870 -0.030 0.000 1.071 94 L CA 1.497 56.320 54.840 -0.029 0.000 0.746 94 L CB -0.541 41.495 42.059 -0.039 0.000 0.890 94 L HN -0.072 nan 8.230 nan 0.000 0.432 95 V N -0.389 119.506 119.914 -0.032 0.000 2.219 95 V HA -0.383 3.734 4.120 -0.004 0.000 0.248 95 V C 2.520 178.595 176.094 -0.031 0.000 1.053 95 V CA 2.515 64.798 62.300 -0.028 0.000 1.009 95 V CB -1.249 30.558 31.823 -0.027 0.000 0.636 95 V HN 0.597 nan 8.190 nan 0.000 0.445 96 T N -0.063 114.469 114.554 -0.038 0.000 2.685 96 T HA -0.237 4.111 4.350 -0.004 0.000 0.268 96 T C 2.092 176.769 174.700 -0.039 0.000 1.034 96 T CA 1.993 64.067 62.100 -0.042 0.000 1.149 96 T CB -0.345 68.489 68.868 -0.057 0.000 0.860 96 T HN 0.544 nan 8.240 nan 0.000 0.449 97 S N 1.077 116.753 115.700 -0.040 0.000 2.370 97 S HA -0.130 4.338 4.470 -0.004 0.000 0.226 97 S C 2.040 176.624 174.600 -0.027 0.000 1.033 97 S CA 1.225 59.404 58.200 -0.036 0.000 1.011 97 S CB -0.219 62.962 63.200 -0.031 0.000 0.852 97 S HN 0.581 nan 8.310 nan 0.000 0.457 98 K N 1.100 121.486 120.400 -0.024 0.000 2.026 98 K HA -0.187 4.130 4.320 -0.004 0.000 0.208 98 K C 2.462 179.051 176.600 -0.018 0.000 1.048 98 K CA 1.470 57.745 56.287 -0.020 0.000 0.929 98 K CB -0.233 32.256 32.500 -0.019 0.000 0.713 98 K HN 0.382 nan 8.250 nan 0.000 0.439 99 Q N 1.657 121.445 119.800 -0.020 0.000 2.135 99 Q HA -0.156 4.182 4.340 -0.004 0.000 0.204 99 Q C 1.067 177.056 176.000 -0.017 0.000 0.981 99 Q CA 1.632 57.424 55.803 -0.018 0.000 0.856 99 Q CB 0.147 28.873 28.738 -0.021 0.000 0.902 99 Q HN 0.101 nan 8.270 nan 0.000 0.425 100 K N -0.617 119.771 120.400 -0.020 0.000 2.522 100 K HA 0.079 4.397 4.320 -0.004 0.000 0.194 100 K C 0.473 177.065 176.600 -0.014 0.000 1.026 100 K CA 0.335 56.611 56.287 -0.018 0.000 1.119 100 K CB 0.243 32.729 32.500 -0.023 0.000 0.856 100 K HN 0.205 nan 8.250 nan 0.000 0.513 101 R N -0.376 120.116 120.500 -0.013 0.000 2.808 101 R HA -0.193 4.145 4.340 -0.004 0.000 0.239 101 R C -0.255 176.037 176.300 -0.012 0.000 0.762 101 R CA 1.290 57.384 56.100 -0.011 0.000 1.729 101 R CB -1.567 28.729 30.300 -0.007 0.000 1.223 101 R HN 0.164 nan 8.270 nan 0.000 0.569 102 I N 4.137 124.698 120.570 -0.014 0.000 3.252 102 I HA -0.106 4.062 4.170 -0.004 0.000 0.331 102 I C -1.780 174.326 176.117 -0.019 0.000 1.237 102 I CA -0.247 61.044 61.300 -0.015 0.000 1.436 102 I CB -0.243 37.746 38.000 -0.018 0.000 1.338 102 I HN 0.068 nan 8.210 nan 0.000 0.512 103 P HA 0.016 nan 4.420 nan 0.000 0.258 103 P C -0.418 176.859 177.300 -0.038 0.000 1.187 103 P CA 0.130 63.215 63.100 -0.026 0.000 0.767 103 P CB 0.273 31.958 31.700 -0.026 0.000 0.770 104 V N 6.248 126.139 119.914 -0.039 0.000 2.348 104 V HA 0.303 4.421 4.120 -0.004 0.000 0.270 104 V C 0.757 176.813 176.094 -0.064 0.000 1.037 104 V CA -0.446 61.824 62.300 -0.050 0.000 0.872 104 V CB 0.487 32.287 31.823 -0.038 0.000 1.002 104 V HN 0.435 nan 8.190 nan 0.000 0.464 105 I N 2.380 122.894 120.570 -0.093 0.000 2.750 105 I HA 0.645 4.812 4.170 -0.004 0.000 0.308 105 I C -0.185 175.863 176.117 -0.116 0.000 1.016 105 I CA -0.882 60.357 61.300 -0.101 0.000 1.098 105 I CB 1.997 39.929 38.000 -0.113 0.000 1.279 105 I HN 0.485 nan 8.210 nan 0.000 0.454 106 Q N 3.125 122.859 119.800 -0.110 0.000 2.312 106 Q HA 0.256 4.594 4.340 -0.004 0.000 0.236 106 Q C 0.860 176.799 176.000 -0.103 0.000 0.965 106 Q CA -0.612 55.132 55.803 -0.098 0.000 0.894 106 Q CB 1.731 30.419 28.738 -0.083 0.000 1.225 106 Q HN 0.643 nan 8.270 nan 0.000 0.478 107 R N 1.206 121.669 120.500 -0.062 0.000 2.113 107 R HA -0.273 4.065 4.340 -0.004 0.000 0.244 107 R C 1.800 178.068 176.300 -0.053 0.000 1.142 107 R CA 1.998 58.080 56.100 -0.031 0.000 0.953 107 R CB -0.543 29.765 30.300 0.014 0.000 0.860 107 R HN 0.801 nan 8.270 nan 0.000 0.438 108 A N 1.446 124.219 122.820 -0.077 0.000 1.859 108 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 108 A C 2.173 179.627 177.584 -0.217 0.000 1.198 108 A CA 1.946 53.916 52.037 -0.112 0.000 0.629 108 A CB -0.753 18.172 19.000 -0.124 0.000 0.830 108 A HN 0.634 nan 8.150 nan 0.000 0.446 109 Q N -1.439 118.163 119.800 -0.331 0.000 2.181 109 Q HA -0.167 4.170 4.340 -0.004 0.000 0.205 109 Q C 2.119 178.028 176.000 -0.152 0.000 0.980 109 Q CA 1.367 56.967 55.803 -0.337 0.000 0.862 109 Q CB -0.366 28.205 28.738 -0.279 0.000 0.905 109 Q HN 0.574 nan 8.270 nan 0.000 0.429 110 M N 0.515 120.045 119.600 -0.117 0.000 2.200 110 M HA -0.084 4.394 4.480 -0.004 0.000 0.265 110 M C 2.129 178.410 176.300 -0.031 0.000 1.066 110 M CA 0.846 56.100 55.300 -0.077 0.000 1.127 110 M CB -0.607 31.942 32.600 -0.086 0.000 1.379 110 M HN 0.268 nan 8.290 nan 0.000 0.420 111 L N 0.780 121.991 121.223 -0.021 0.000 2.046 111 L HA -0.046 4.291 4.340 -0.004 0.000 0.208 111 L C 2.364 179.242 176.870 0.013 0.000 1.077 111 L CA 2.208 57.055 54.840 0.012 0.000 0.747 111 L CB -1.236 40.837 42.059 0.023 0.000 0.896 111 L HN 0.210 nan 8.230 nan 0.000 0.432 112 A N -0.547 122.274 122.820 0.002 0.000 1.865 112 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 112 A C 2.131 179.712 177.584 -0.004 0.000 1.191 112 A CA 1.778 53.826 52.037 0.018 0.000 0.623 112 A CB -0.751 18.284 19.000 0.057 0.000 0.826 112 A HN 0.569 nan 8.150 nan 0.000 0.444 113 E N -0.315 119.878 120.200 -0.012 0.000 2.055 113 E HA -0.255 4.092 4.350 -0.004 0.000 0.209 113 E C 1.943 178.558 176.600 0.024 0.000 1.036 113 E CA 1.644 58.041 56.400 -0.004 0.000 0.849 113 E CB -0.540 29.160 29.700 -0.001 0.000 0.767 113 E HN 0.680 nan 8.360 nan 0.000 0.461 114 I N 0.557 121.152 120.570 0.041 0.000 2.367 114 I HA -0.341 3.827 4.170 -0.004 0.000 0.256 114 I C 2.517 178.669 176.117 0.059 0.000 1.132 114 I CA 1.026 62.368 61.300 0.071 0.000 1.397 114 I CB -0.129 37.908 38.000 0.062 0.000 1.074 114 I HN 0.219 nan 8.210 nan 0.000 0.435 115 M N -0.693 118.919 119.600 0.019 0.000 2.191 115 M HA -0.153 4.325 4.480 -0.004 0.000 0.262 115 M C 2.327 178.605 176.300 -0.037 0.000 1.083 115 M CA 1.171 56.471 55.300 -0.000 0.000 1.154 115 M CB -0.542 32.046 32.600 -0.021 0.000 1.344 115 M HN 0.130 nan 8.290 nan 0.000 0.431 116 R N 1.125 121.557 120.500 -0.113 0.000 2.265 116 R HA -0.235 4.103 4.340 -0.004 0.000 0.256 116 R C 0.871 176.940 176.300 -0.385 0.000 1.120 116 R CA 2.389 58.310 56.100 -0.298 0.000 0.956 116 R CB -1.019 29.022 30.300 -0.432 0.000 0.925 116 R HN 0.345 nan 8.270 nan 0.000 0.448 117 F N -0.115 119.853 119.950 0.031 0.000 2.730 117 F HA 0.411 4.936 4.527 -0.004 0.000 0.295 117 F C 0.686 176.499 175.800 0.022 0.000 1.143 117 F CA -0.418 57.599 58.000 0.028 0.000 1.367 117 F CB 0.397 39.414 39.000 0.029 0.000 0.970 117 F HN -0.033 nan 8.300 nan 0.000 0.514 118 R N -0.770 119.805 120.500 0.124 0.000 2.837 118 R HA 0.258 4.596 4.340 -0.004 0.000 0.271 118 R C -0.784 175.568 176.300 0.087 0.000 0.993 118 R CA -0.800 55.357 56.100 0.095 0.000 0.931 118 R CB 1.288 31.636 30.300 0.081 0.000 1.206 118 R HN 0.155 nan 8.270 nan 0.000 0.474 119 H N 1.164 120.184 119.070 -0.082 0.000 2.908 119 H HA 0.263 4.817 4.556 -0.004 0.000 0.269 119 H C -0.773 174.540 175.328 -0.025 0.000 1.303 119 H CA -0.320 55.672 56.048 -0.094 0.000 1.341 119 H CB 0.427 30.034 29.762 -0.259 0.000 1.519 119 H HN 0.711 nan 8.280 nan 0.000 0.505 120 G N 5.251 113.960 108.800 -0.152 0.000 2.356 120 G HA2 0.465 4.423 3.960 -0.004 0.000 0.322 120 G HA3 0.465 4.423 3.960 -0.004 0.000 0.322 120 G C -0.553 174.220 174.900 -0.212 0.000 1.125 120 G CA -0.619 44.389 45.100 -0.155 0.000 0.885 120 G HN 0.586 nan 8.290 nan 0.000 0.467 121 I N 1.211 121.669 120.570 -0.187 0.000 2.441 121 I HA 0.569 4.737 4.170 -0.004 0.000 0.295 121 I C 0.292 176.365 176.117 -0.074 0.000 0.994 121 I CA -0.788 60.417 61.300 -0.159 0.000 1.144 121 I CB 2.245 40.118 38.000 -0.212 0.000 1.314 121 I HN 0.527 nan 8.210 nan 0.000 0.445 122 A N 6.153 128.961 122.820 -0.020 0.000 2.319 122 A HA 0.719 5.037 4.320 -0.004 0.000 0.310 122 A C -0.890 176.757 177.584 0.104 0.000 1.152 122 A CA -0.499 51.582 52.037 0.074 0.000 0.783 122 A CB 1.260 20.352 19.000 0.154 0.000 1.184 122 A HN 0.432 nan 8.150 nan 0.000 0.474 123 V N 2.390 122.353 119.914 0.082 0.000 2.350 123 V HA 0.676 4.794 4.120 -0.004 0.000 0.276 123 V C 0.447 176.600 176.094 0.098 0.000 1.028 123 V CA 0.194 62.537 62.300 0.071 0.000 0.860 123 V CB 0.892 32.726 31.823 0.017 0.000 0.990 123 V HN 1.195 nan 8.190 nan 0.000 0.453 124 A N 3.883 126.785 122.820 0.138 0.000 2.454 124 A HA 1.072 5.390 4.320 -0.004 0.000 0.302 124 A C 0.010 177.706 177.584 0.187 0.000 1.079 124 A CA -0.076 52.032 52.037 0.117 0.000 0.731 124 A CB 2.170 21.183 19.000 0.022 0.000 1.299 124 A HN 1.589 nan 8.150 nan 0.000 0.413 125 G N -0.987 107.928 108.800 0.193 0.000 2.352 125 G HA2 0.406 4.364 3.960 -0.004 0.000 0.302 125 G HA3 0.406 4.364 3.960 -0.004 0.000 0.302 125 G C 0.199 175.153 174.900 0.091 0.000 1.370 125 G CA 0.325 45.544 45.100 0.197 0.000 0.918 125 G HN 0.849 nan 8.290 nan 0.000 0.610 126 T N 0.228 114.794 114.554 0.019 0.000 2.770 126 T HA 0.105 4.453 4.350 -0.004 0.000 0.263 126 T C 0.629 175.129 174.700 -0.333 0.000 1.039 126 T CA 1.404 63.412 62.100 -0.154 0.000 1.142 126 T CB -0.219 68.539 68.868 -0.183 0.000 0.868 126 T HN 0.487 nan 8.240 nan 0.000 0.435 127 H N -1.460 117.640 119.070 0.050 0.000 2.637 127 H HA 0.488 5.042 4.556 -0.003 0.000 0.363 127 H C 1.019 176.389 175.328 0.071 0.000 1.131 127 H CA 0.124 56.200 56.048 0.048 0.000 1.183 127 H CB 1.742 31.525 29.762 0.035 0.000 1.637 127 H HN 0.353 nan 8.280 nan 0.000 0.531 128 G N 2.424 111.347 108.800 0.206 0.000 2.195 128 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.224 128 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.224 128 G C 1.375 176.332 174.900 0.096 0.000 0.990 128 G CA 0.370 45.564 45.100 0.156 0.000 0.639 128 G HN 0.544 nan 8.290 nan 0.000 0.514 129 K N -0.060 120.388 120.400 0.081 0.000 2.015 129 K HA -0.137 4.181 4.320 -0.004 0.000 0.216 129 K C 2.554 179.178 176.600 0.040 0.000 1.052 129 K CA 2.102 58.421 56.287 0.053 0.000 0.937 129 K CB -0.558 31.967 32.500 0.041 0.000 0.719 129 K HN 0.360 nan 8.250 nan 0.000 0.446 130 T N 0.794 115.379 114.554 0.052 0.000 2.652 130 T HA -0.140 4.207 4.350 -0.004 0.000 0.267 130 T C 1.998 176.730 174.700 0.053 0.000 1.039 130 T CA 2.020 64.151 62.100 0.053 0.000 1.153 130 T CB -0.394 68.512 68.868 0.064 0.000 0.863 130 T HN 0.327 nan 8.240 nan 0.000 0.428 131 T N 1.571 116.171 114.554 0.077 0.000 2.821 131 T HA -0.086 4.262 4.350 -0.004 0.000 0.267 131 T C 2.268 176.931 174.700 -0.062 0.000 1.046 131 T CA 1.500 63.649 62.100 0.081 0.000 1.139 131 T CB -0.598 68.345 68.868 0.126 0.000 0.871 131 T HN 0.403 nan 8.240 nan 0.000 0.454 132 T N 1.951 116.472 114.554 -0.056 0.000 2.708 132 T HA -0.110 4.238 4.350 -0.004 0.000 0.266 132 T C 2.304 176.921 174.700 -0.139 0.000 1.037 132 T CA 1.628 63.655 62.100 -0.121 0.000 1.146 132 T CB -0.734 68.089 68.868 -0.075 0.000 0.865 132 T HN 0.393 nan 8.240 nan 0.000 0.435 133 T N 2.002 116.505 114.554 -0.086 0.000 2.759 133 T HA -0.061 4.287 4.350 -0.004 0.000 0.269 133 T C 2.358 176.960 174.700 -0.164 0.000 1.042 133 T CA 1.204 63.242 62.100 -0.103 0.000 1.140 133 T CB -0.499 68.343 68.868 -0.043 0.000 0.864 133 T HN 0.446 nan 8.240 nan 0.000 0.455 134 A N 1.228 123.971 122.820 -0.129 0.000 1.872 134 A HA 0.037 4.354 4.320 -0.004 0.000 0.214 134 A C 2.349 179.805 177.584 -0.215 0.000 1.187 134 A CA 1.348 53.298 52.037 -0.145 0.000 0.614 134 A CB -0.690 18.356 19.000 0.077 0.000 0.826 134 A HN 0.423 nan 8.150 nan 0.000 0.442 135 M N -0.565 118.836 119.600 -0.332 0.000 2.106 135 M HA -0.163 4.315 4.480 -0.004 0.000 0.259 135 M C 2.062 178.208 176.300 -0.257 0.000 1.068 135 M CA 1.645 56.672 55.300 -0.456 0.000 1.100 135 M CB -0.558 31.693 32.600 -0.582 0.000 1.351 135 M HN 0.429 nan 8.290 nan 0.000 0.404 136 I N -0.622 119.815 120.570 -0.222 0.000 2.179 136 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 136 I C 2.408 178.433 176.117 -0.153 0.000 1.088 136 I CA 1.314 62.510 61.300 -0.173 0.000 1.357 136 I CB -0.445 37.408 38.000 -0.246 0.000 1.051 136 I HN 0.236 nan 8.210 nan 0.000 0.409 137 S N 0.533 116.081 115.700 -0.253 0.000 2.370 137 S HA -0.212 4.256 4.470 -0.004 0.000 0.226 137 S C 2.021 176.542 174.600 -0.132 0.000 1.033 137 S CA 1.296 59.341 58.200 -0.260 0.000 1.011 137 S CB -0.314 62.501 63.200 -0.641 0.000 0.852 137 S HN 0.292 nan 8.310 nan 0.000 0.457 138 M N 1.275 120.791 119.600 -0.139 0.000 2.106 138 M HA -0.049 4.429 4.480 -0.004 0.000 0.259 138 M C 2.029 178.331 176.300 0.002 0.000 1.068 138 M CA 1.351 56.625 55.300 -0.042 0.000 1.100 138 M CB -1.342 31.262 32.600 0.007 0.000 1.351 138 M HN 0.319 nan 8.290 nan 0.000 0.404 139 I N -1.621 118.958 120.570 0.014 0.000 2.142 139 I HA -0.345 3.823 4.170 -0.004 0.000 0.240 139 I C 2.194 178.349 176.117 0.063 0.000 1.078 139 I CA 1.340 62.664 61.300 0.040 0.000 1.343 139 I CB -0.665 37.367 38.000 0.052 0.000 1.046 139 I HN 0.139 nan 8.210 nan 0.000 0.405 140 Y N 1.378 121.607 120.300 -0.117 0.000 2.207 140 Y HA -0.245 4.303 4.550 -0.004 0.000 0.287 140 Y C 2.887 178.738 175.900 -0.083 0.000 1.156 140 Y CA 1.563 59.583 58.100 -0.133 0.000 1.182 140 Y CB -1.460 36.909 38.460 -0.152 0.000 0.979 140 Y HN 0.187 nan 8.280 nan 0.000 0.521 141 T N -0.331 114.296 114.554 0.121 0.000 2.622 141 T HA -0.213 4.135 4.350 -0.004 0.000 0.266 141 T C 1.860 176.577 174.700 0.029 0.000 1.047 141 T CA 1.578 63.726 62.100 0.080 0.000 1.159 141 T CB -0.281 68.638 68.868 0.085 0.000 0.863 141 T HN 0.253 nan 8.240 nan 0.000 0.422 142 Q N 0.934 120.740 119.800 0.010 0.000 2.181 142 Q HA 0.044 4.382 4.340 -0.004 0.000 0.205 142 Q C 2.474 178.453 176.000 -0.035 0.000 0.980 142 Q CA 1.277 57.075 55.803 -0.008 0.000 0.862 142 Q CB -0.726 28.004 28.738 -0.014 0.000 0.905 142 Q HN 0.591 nan 8.270 nan 0.000 0.429 143 A N 0.888 123.663 122.820 -0.074 0.000 2.248 143 A HA -0.099 4.219 4.320 -0.004 0.000 0.210 143 A C 0.495 178.026 177.584 -0.088 0.000 1.174 143 A CA 0.611 52.575 52.037 -0.121 0.000 0.750 143 A CB -0.350 18.502 19.000 -0.246 0.000 0.780 143 A HN 0.427 nan 8.150 nan 0.000 0.478 144 K N -2.116 118.259 120.400 -0.041 0.000 3.192 144 K HA -0.169 4.149 4.320 -0.004 0.000 0.278 144 K C 0.343 176.937 176.600 -0.010 0.000 1.164 144 K CA 0.915 57.194 56.287 -0.013 0.000 0.816 144 K CB -2.065 30.428 32.500 -0.013 0.000 1.256 144 K HN 0.532 nan 8.250 nan 0.000 0.497 145 L N 0.083 121.290 121.223 -0.026 0.000 2.567 145 L HA 0.019 4.356 4.340 -0.004 0.000 0.225 145 L C 0.571 177.500 176.870 0.099 0.000 1.119 145 L CA 0.278 55.111 54.840 -0.011 0.000 0.871 145 L CB -0.079 41.862 42.059 -0.196 0.000 1.036 145 L HN 0.296 nan 8.230 nan 0.000 0.459 146 D N 0.742 121.204 120.400 0.103 0.000 2.735 146 D HA -0.121 4.517 4.640 -0.004 0.000 0.235 146 D C -2.021 174.386 176.300 0.179 0.000 1.175 146 D CA 0.048 54.125 54.000 0.129 0.000 0.683 146 D CB -0.017 40.845 40.800 0.103 0.000 1.008 146 D HN 0.194 nan 8.370 nan 0.000 0.416 147 P HA 0.169 nan 4.420 nan 0.000 0.276 147 P C -0.215 177.220 177.300 0.225 0.000 1.252 147 P CA -0.334 62.922 63.100 0.260 0.000 0.802 147 P CB 0.938 32.781 31.700 0.239 0.000 1.035 148 T N 2.024 116.686 114.554 0.180 0.000 2.882 148 T HA 0.559 4.906 4.350 -0.004 0.000 0.287 148 T C -0.170 174.620 174.700 0.150 0.000 0.992 148 T CA 0.076 62.227 62.100 0.085 0.000 1.076 148 T CB -0.121 68.775 68.868 0.047 0.000 0.961 148 T HN 0.373 nan 8.240 nan 0.000 0.490 149 F N 1.022 120.982 119.950 0.017 0.000 2.613 149 F HA 0.895 5.420 4.527 -0.003 0.000 0.310 149 F C -1.338 174.465 175.800 0.005 0.000 1.085 149 F CA -1.154 56.846 58.000 -0.000 0.000 0.945 149 F CB 0.728 39.720 39.000 -0.013 0.000 1.298 149 F HN 0.336 nan 8.300 nan 0.000 0.455 168 R N -0.241 120.339 120.500 0.133 0.000 2.487 168 R HA 0.337 4.675 4.340 -0.004 0.000 0.272 168 R C -0.922 175.365 176.300 -0.022 0.000 0.928 168 R CA -0.311 55.800 56.100 0.018 0.000 1.077 168 R CB -0.139 30.119 30.300 -0.070 0.000 1.265 168 R HN 0.551 nan 8.270 nan 0.000 0.537 169 Y N 1.041 121.431 120.300 0.150 0.000 2.299 169 Y HA 0.413 4.961 4.550 -0.003 0.000 0.326 169 Y C -0.285 175.651 175.900 0.059 0.000 1.164 169 Y CA -0.721 57.463 58.100 0.139 0.000 1.234 169 Y CB 1.503 40.089 38.460 0.211 0.000 1.219 169 Y HN -0.009 nan 8.280 nan 0.000 0.497 170 L N 4.943 126.235 121.223 0.115 0.000 2.446 170 L HA 0.498 4.836 4.340 -0.004 0.000 0.268 170 L C -1.727 175.149 176.870 0.009 0.000 0.975 170 L CA -0.425 54.454 54.840 0.065 0.000 0.848 170 L CB 0.755 42.838 42.059 0.040 0.000 1.225 170 L HN 0.409 nan 8.230 nan 0.000 0.410 171 I N 4.428 125.016 120.570 0.031 0.000 2.321 171 I HA 0.756 4.924 4.170 -0.004 0.000 0.291 171 I C 0.304 176.442 176.117 0.035 0.000 0.998 171 I CA -0.469 60.812 61.300 -0.033 0.000 1.227 171 I CB 0.827 38.780 38.000 -0.080 0.000 1.368 171 I HN 0.710 nan 8.210 nan 0.000 0.466 172 A N 5.261 128.089 122.820 0.013 0.000 2.539 172 A HA 0.598 4.916 4.320 -0.004 0.000 0.296 172 A C -0.584 177.030 177.584 0.050 0.000 1.073 172 A CA -0.699 51.368 52.037 0.050 0.000 0.700 172 A CB 1.693 20.726 19.000 0.055 0.000 1.296 172 A HN 0.696 nan 8.150 nan 0.000 0.405 173 E N 1.227 121.463 120.200 0.061 0.000 2.167 173 E HA 0.547 4.894 4.350 -0.004 0.000 0.284 173 E C -0.179 176.462 176.600 0.069 0.000 1.016 173 E CA -0.419 56.014 56.400 0.055 0.000 0.817 173 E CB 0.954 30.683 29.700 0.049 0.000 1.080 173 E HN 0.805 nan 8.360 nan 0.000 0.397 174 A N 4.958 127.825 122.820 0.078 0.000 2.341 174 A HA 0.223 4.540 4.320 -0.004 0.000 0.326 174 A C -0.792 176.832 177.584 0.067 0.000 1.402 174 A CA -0.688 51.414 52.037 0.109 0.000 0.957 174 A CB 0.429 19.479 19.000 0.084 0.000 1.151 174 A HN 0.717 nan 8.150 nan 0.000 0.533 175 D N 2.672 123.082 120.400 0.016 0.000 2.233 175 D HA 0.446 5.084 4.640 -0.004 0.000 0.240 175 D C 0.336 176.276 176.300 -0.599 0.000 1.074 175 D CA -0.316 53.569 54.000 -0.191 0.000 0.838 175 D CB 0.920 41.650 40.800 -0.117 0.000 1.124 175 D HN 0.487 nan 8.370 nan 0.000 0.475 182 L N 0.741 122.047 121.223 0.139 0.000 2.465 182 L HA -0.085 4.252 4.340 -0.004 0.000 0.224 182 L C 1.649 178.435 176.870 -0.139 0.000 1.145 182 L CA 1.251 56.063 54.840 -0.047 0.000 0.834 182 L CB -0.583 41.456 42.059 -0.034 0.000 0.944 182 L HN 0.401 nan 8.230 nan 0.000 0.451 183 H N -0.695 118.388 119.070 0.021 0.000 2.403 183 H HA 0.074 4.628 4.556 -0.004 0.000 0.298 183 H C 0.766 176.071 175.328 -0.037 0.000 1.059 183 H CA -0.050 55.994 56.048 -0.006 0.000 1.363 183 H CB 0.122 29.892 29.762 0.014 0.000 1.410 183 H HN 0.099 nan 8.280 nan 0.000 0.528 184 L N 1.737 123.012 121.223 0.087 0.000 2.593 184 L HA -0.106 4.232 4.340 -0.004 0.000 0.287 184 L C 0.224 177.046 176.870 -0.081 0.000 1.243 184 L CA 0.535 55.388 54.840 0.022 0.000 0.890 184 L CB 0.300 42.398 42.059 0.064 0.000 1.134 184 L HN 0.359 nan 8.230 nan 0.000 0.502 185 Q N 3.935 123.687 119.800 -0.079 0.000 2.965 185 Q HA 0.338 4.676 4.340 -0.004 0.000 0.288 185 Q C -2.324 173.602 176.000 -0.123 0.000 0.974 185 Q CA -1.521 54.206 55.803 -0.126 0.000 0.849 185 Q CB 1.438 30.110 28.738 -0.109 0.000 1.280 185 Q HN 0.385 nan 8.270 nan 0.000 0.441 186 P HA 0.303 nan 4.420 nan 0.000 0.278 186 P C 0.373 177.597 177.300 -0.127 0.000 1.266 186 P CA -0.416 62.608 63.100 -0.126 0.000 0.807 186 P CB 1.323 32.938 31.700 -0.142 0.000 1.094 187 M N -0.654 118.899 119.600 -0.078 0.000 2.414 187 M HA 0.137 4.615 4.480 -0.004 0.000 0.251 187 M C -0.260 176.026 176.300 -0.024 0.000 1.116 187 M CA 0.494 55.786 55.300 -0.012 0.000 1.056 187 M CB 0.580 33.331 32.600 0.251 0.000 1.388 187 M HN 0.020 nan 8.290 nan 0.000 0.487 188 V N -0.551 119.317 119.914 -0.076 0.000 2.760 188 V HA 0.448 4.565 4.120 -0.004 0.000 0.309 188 V C -0.745 175.302 176.094 -0.078 0.000 1.077 188 V CA -0.670 61.597 62.300 -0.056 0.000 0.910 188 V CB 2.111 33.908 31.823 -0.044 0.000 1.008 188 V HN -0.042 nan 8.190 nan 0.000 0.424 189 S N 2.338 118.003 115.700 -0.057 0.000 2.614 189 S HA 0.695 5.163 4.470 -0.004 0.000 0.288 189 S C -0.717 173.918 174.600 0.060 0.000 1.137 189 S CA -0.432 57.760 58.200 -0.014 0.000 0.992 189 S CB 1.903 65.032 63.200 -0.119 0.000 1.026 189 S HN 0.474 nan 8.310 nan 0.000 0.486 190 V N 3.578 123.551 119.914 0.098 0.000 2.612 190 V HA 0.626 4.744 4.120 -0.004 0.000 0.301 190 V C -0.465 175.748 176.094 0.199 0.000 1.046 190 V CA -0.609 61.757 62.300 0.110 0.000 0.946 190 V CB 1.869 33.711 31.823 0.031 0.000 1.003 190 V HN 0.643 nan 8.190 nan 0.000 0.459 191 V N 3.212 123.258 119.914 0.221 0.000 2.409 191 V HA 0.252 4.370 4.120 -0.004 0.000 0.290 191 V C 1.014 177.241 176.094 0.222 0.000 1.017 191 V CA 0.123 62.572 62.300 0.249 0.000 0.841 191 V CB 1.402 33.383 31.823 0.262 0.000 1.003 191 V HN 1.065 nan 8.190 nan 0.000 0.426 192 T N 0.837 115.514 114.554 0.205 0.000 2.985 192 T HA 0.070 4.417 4.350 -0.004 0.000 0.266 192 T C 0.538 175.325 174.700 0.145 0.000 1.076 192 T CA 1.103 63.339 62.100 0.226 0.000 1.135 192 T CB -0.188 68.800 68.868 0.200 0.000 0.890 192 T HN 0.865 nan 8.240 nan 0.000 0.480 193 N N -0.830 117.930 118.700 0.101 0.000 4.104 193 N HA 0.297 5.035 4.740 -0.004 0.000 0.214 193 N C -1.882 173.628 175.510 -0.000 0.000 1.270 193 N CA -0.773 52.308 53.050 0.052 0.000 0.894 193 N CB 0.517 39.061 38.487 0.095 0.000 1.495 193 N HN 0.136 nan 8.380 nan 0.000 0.506 194 M N 1.027 120.608 119.600 -0.031 0.000 2.053 194 M HA 0.382 4.860 4.480 -0.004 0.000 0.297 194 M C -1.050 175.285 176.300 0.058 0.000 0.921 194 M CA -0.313 54.945 55.300 -0.070 0.000 0.918 194 M CB 1.359 33.840 32.600 -0.198 0.000 1.499 194 M HN 0.713 nan 8.290 nan 0.000 0.422 207 E N 1.303 121.536 120.200 0.055 0.000 2.150 207 E HA -0.100 4.248 4.350 -0.004 0.000 0.193 207 E C 1.679 178.243 176.600 -0.059 0.000 0.985 207 E CA 1.117 57.483 56.400 -0.057 0.000 0.814 207 E CB -0.096 29.611 29.700 0.012 0.000 0.752 207 E HN 0.503 nan 8.360 nan 0.000 0.466 208 K N 0.424 120.823 120.400 -0.002 0.000 2.057 208 K HA -0.030 4.288 4.320 -0.004 0.000 0.206 208 K C 2.225 178.832 176.600 0.012 0.000 1.050 208 K CA 1.018 57.313 56.287 0.015 0.000 0.935 208 K CB -0.142 32.378 32.500 0.034 0.000 0.715 208 K HN 0.070 nan 8.250 nan 0.000 0.439 209 M N 1.579 121.178 119.600 -0.002 0.000 2.065 209 M HA -0.275 4.202 4.480 -0.004 0.000 0.259 209 M C 1.683 177.981 176.300 -0.003 0.000 1.069 209 M CA 1.857 57.173 55.300 0.027 0.000 1.110 209 M CB -0.091 32.531 32.600 0.038 0.000 1.328 209 M HN -0.023 nan 8.290 nan 0.000 0.405 210 K N 0.289 120.538 120.400 -0.251 0.000 2.077 210 K HA -0.223 4.095 4.320 -0.004 0.000 0.213 210 K C 1.956 178.552 176.600 -0.007 0.000 1.051 210 K CA 1.994 58.144 56.287 -0.230 0.000 0.929 210 K CB -0.532 31.755 32.500 -0.355 0.000 0.715 210 K HN 0.527 nan 8.250 nan 0.000 0.451 211 A N 0.823 123.648 122.820 0.010 0.000 1.930 211 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 211 A C 2.207 179.867 177.584 0.126 0.000 1.175 211 A CA 1.966 54.041 52.037 0.063 0.000 0.627 211 A CB -0.850 18.174 19.000 0.041 0.000 0.815 211 A HN 0.307 nan 8.150 nan 0.000 0.443 212 T N -1.151 113.491 114.554 0.147 0.000 2.746 212 T HA -0.165 4.182 4.350 -0.004 0.000 0.267 212 T C 1.724 176.577 174.700 0.255 0.000 1.039 212 T CA 1.799 64.009 62.100 0.182 0.000 1.142 212 T CB -0.457 68.500 68.868 0.148 0.000 0.866 212 T HN 0.534 nan 8.240 nan 0.000 0.444 213 Y N 0.992 121.391 120.300 0.165 0.000 2.200 213 Y HA -0.078 4.470 4.550 -0.004 0.000 0.290 213 Y C 2.605 178.612 175.900 0.179 0.000 1.137 213 Y CA 0.236 58.469 58.100 0.223 0.000 1.163 213 Y CB -0.855 37.685 38.460 0.133 0.000 0.988 213 Y HN -0.007 nan 8.280 nan 0.000 0.518 214 V N 0.170 120.238 119.914 0.256 0.000 2.343 214 V HA -0.322 3.796 4.120 -0.004 0.000 0.247 214 V C 2.222 178.446 176.094 0.216 0.000 1.051 214 V CA 1.904 64.293 62.300 0.148 0.000 1.036 214 V CB -0.499 31.407 31.823 0.138 0.000 0.654 214 V HN 0.358 nan 8.190 nan 0.000 0.451 215 K N -0.788 119.753 120.400 0.236 0.000 2.063 215 K HA -0.221 4.097 4.320 -0.004 0.000 0.208 215 K C 2.102 178.770 176.600 0.115 0.000 1.048 215 K CA 1.983 58.392 56.287 0.204 0.000 0.928 215 K CB -0.382 32.185 32.500 0.111 0.000 0.713 215 K HN 0.496 nan 8.250 nan 0.000 0.442 216 F N 1.754 121.649 119.950 -0.092 0.000 2.134 216 F HA -0.151 4.374 4.527 -0.004 0.000 0.299 216 F C 1.696 177.362 175.800 -0.224 0.000 1.097 216 F CA 1.273 59.089 58.000 -0.308 0.000 1.264 216 F CB -0.149 38.475 39.000 -0.628 0.000 1.001 216 F HN -0.115 nan 8.300 nan 0.000 0.479 217 L N -0.571 120.489 121.223 -0.271 0.000 2.217 217 L HA -0.186 4.151 4.340 -0.004 0.000 0.211 217 L C 2.424 179.091 176.870 -0.338 0.000 1.107 217 L CA 0.716 55.325 54.840 -0.384 0.000 0.783 217 L CB -1.061 40.882 42.059 -0.193 0.000 0.919 217 L HN 0.173 nan 8.230 nan 0.000 0.442 218 H N 0.298 119.258 119.070 -0.183 0.000 2.518 218 H HA -0.105 4.449 4.556 -0.004 0.000 0.292 218 H C 1.378 176.586 175.328 -0.199 0.000 1.068 218 H CA 0.962 56.922 56.048 -0.147 0.000 1.275 218 H CB -0.080 29.624 29.762 -0.097 0.000 1.375 218 H HN 0.344 nan 8.280 nan 0.000 0.563 219 N N 0.463 119.042 118.700 -0.202 0.000 2.461 219 N HA 0.015 4.753 4.740 -0.004 0.000 0.188 219 N C 0.416 175.776 175.510 -0.249 0.000 1.134 219 N CA 0.056 52.971 53.050 -0.224 0.000 0.878 219 N CB 0.083 38.408 38.487 -0.270 0.000 0.972 219 N HN 0.266 nan 8.380 nan 0.000 0.456 220 L N 1.320 122.385 121.223 -0.262 0.000 2.467 220 L HA 0.179 4.516 4.340 -0.004 0.000 0.270 220 L C -1.793 174.922 176.870 -0.258 0.000 1.205 220 L CA -1.405 53.278 54.840 -0.261 0.000 0.828 220 L CB 0.194 42.112 42.059 -0.235 0.000 1.101 220 L HN -0.096 nan 8.230 nan 0.000 0.479 221 P HA 0.021 nan 4.420 nan 0.000 0.274 221 P C 0.334 177.313 177.300 -0.535 0.000 1.237 221 P CA -0.447 62.309 63.100 -0.574 0.000 0.793 221 P CB 0.366 31.384 31.700 -1.137 0.000 0.977 222 F N 0.799 120.554 119.950 -0.324 0.000 2.192 222 F HA -0.226 4.299 4.527 -0.004 0.000 0.301 222 F C 1.516 177.271 175.800 -0.076 0.000 1.079 222 F CA 1.092 59.017 58.000 -0.124 0.000 1.303 222 F CB -1.931 37.068 39.000 -0.002 0.000 1.024 222 F HN 0.334 nan 8.300 nan 0.000 0.494 223 Y N 0.100 119.996 120.300 -0.673 0.000 2.466 223 Y HA 0.573 5.121 4.550 -0.004 0.000 0.272 223 Y C 1.557 177.349 175.900 -0.181 0.000 1.169 223 Y CA -1.116 56.749 58.100 -0.392 0.000 1.285 223 Y CB -1.350 36.764 38.460 -0.577 0.000 1.078 223 Y HN 0.108 nan 8.280 nan 0.000 0.523 224 G N 1.548 110.125 108.800 -0.372 0.000 2.744 224 G HA2 0.254 4.212 3.960 -0.004 0.000 0.257 224 G HA3 0.254 4.212 3.960 -0.004 0.000 0.257 224 G C -1.246 173.623 174.900 -0.051 0.000 1.244 224 G CA -0.250 44.737 45.100 -0.189 0.000 0.916 224 G HN 0.246 nan 8.290 nan 0.000 0.564 225 L N -0.339 120.865 121.223 -0.030 0.000 2.408 225 L HA 0.755 5.092 4.340 -0.004 0.000 0.268 225 L C -0.053 176.806 176.870 -0.017 0.000 0.986 225 L CA -0.942 53.902 54.840 0.005 0.000 0.820 225 L CB 1.692 43.778 42.059 0.044 0.000 1.303 225 L HN 0.792 nan 8.230 nan 0.000 0.411 226 A N 4.584 127.403 122.820 -0.002 0.000 2.303 226 A HA 0.752 5.070 4.320 -0.004 0.000 0.320 226 A C -1.252 176.363 177.584 0.052 0.000 1.192 226 A CA -0.522 51.519 52.037 0.007 0.000 0.821 226 A CB 1.270 20.266 19.000 -0.007 0.000 1.188 226 A HN 0.483 nan 8.150 nan 0.000 0.492 227 V N 4.469 124.423 119.914 0.067 0.000 2.347 227 V HA 0.453 4.571 4.120 -0.004 0.000 0.280 227 V C -0.011 176.209 176.094 0.210 0.000 1.021 227 V CA 0.197 62.562 62.300 0.108 0.000 0.847 227 V CB 0.689 32.519 31.823 0.011 0.000 0.990 227 V HN 0.976 nan 8.190 nan 0.000 0.444 228 M N 3.768 123.519 119.600 0.252 0.000 2.662 228 M HA 0.460 4.938 4.480 -0.004 0.000 0.310 228 M C -0.470 175.864 176.300 0.056 0.000 1.204 228 M CA -0.360 55.072 55.300 0.220 0.000 0.891 228 M CB 2.164 34.823 32.600 0.099 0.000 1.732 228 M HN 0.534 nan 8.290 nan 0.000 0.467 229 C N 1.804 121.007 119.300 -0.162 0.000 2.464 229 C HA 0.516 4.974 4.460 -0.004 0.000 0.370 229 C C 1.551 176.338 174.990 -0.339 0.000 1.267 229 C CA -0.042 58.581 59.018 -0.658 0.000 1.781 229 C CB -0.496 26.978 27.740 -0.444 0.000 2.431 229 C HN 0.973 nan 8.230 nan 0.000 0.556 230 A N 3.630 126.237 122.820 -0.355 0.000 2.067 230 A HA -0.047 4.271 4.320 -0.004 0.000 0.219 230 A C 1.668 179.186 177.584 -0.109 0.000 1.158 230 A CA 1.480 53.425 52.037 -0.154 0.000 0.661 230 A CB -0.237 18.699 19.000 -0.106 0.000 0.801 230 A HN 0.882 nan 8.150 nan 0.000 0.452 231 D N 0.173 120.491 120.400 -0.137 0.000 2.349 231 D HA 0.022 4.659 4.640 -0.004 0.000 0.224 231 D C -0.124 176.151 176.300 -0.042 0.000 1.029 231 D CA 0.362 54.329 54.000 -0.054 0.000 0.879 231 D CB 0.102 40.898 40.800 -0.007 0.000 0.906 231 D HN 0.382 nan 8.370 nan 0.000 0.528 232 D N 0.342 120.707 120.400 -0.059 0.000 2.329 232 D HA 0.111 4.748 4.640 -0.004 0.000 0.232 232 D C -1.826 174.463 176.300 -0.019 0.000 1.088 232 D CA -2.146 51.836 54.000 -0.030 0.000 0.835 232 D CB 2.611 43.393 40.800 -0.030 0.000 1.078 232 D HN -0.146 nan 8.370 nan 0.000 0.495 233 P HA -0.098 nan 4.420 nan 0.000 0.216 233 P C 1.770 179.075 177.300 0.008 0.000 1.153 233 P CA 0.303 63.405 63.100 0.003 0.000 0.844 233 P CB 0.395 32.102 31.700 0.011 0.000 0.787 234 V N 0.729 120.656 119.914 0.021 0.000 2.218 234 V HA -0.306 3.812 4.120 -0.004 0.000 0.251 234 V C 2.646 178.728 176.094 -0.020 0.000 1.057 234 V CA 1.991 64.300 62.300 0.016 0.000 1.022 234 V CB -1.554 30.292 31.823 0.038 0.000 0.645 234 V HN 0.022 nan 8.190 nan 0.000 0.451 235 L N -1.048 120.158 121.223 -0.029 0.000 1.976 235 L HA -0.304 4.033 4.340 -0.004 0.000 0.223 235 L C 2.684 179.544 176.870 -0.017 0.000 1.081 235 L CA 1.996 56.819 54.840 -0.029 0.000 0.784 235 L CB -0.697 41.347 42.059 -0.026 0.000 0.896 235 L HN 0.340 nan 8.230 nan 0.000 0.438 236 M N -0.784 118.808 119.600 -0.015 0.000 2.260 236 M HA -0.243 4.235 4.480 -0.004 0.000 0.261 236 M C 2.029 178.327 176.300 -0.004 0.000 1.066 236 M CA 1.491 56.786 55.300 -0.008 0.000 1.082 236 M CB -1.238 31.357 32.600 -0.010 0.000 1.388 236 M HN 0.332 nan 8.290 nan 0.000 0.419 237 E N 0.303 120.500 120.200 -0.005 0.000 2.274 237 E HA -0.064 4.284 4.350 -0.004 0.000 0.194 237 E C 1.896 178.493 176.600 -0.006 0.000 0.996 237 E CA 0.480 56.879 56.400 -0.002 0.000 0.840 237 E CB 0.169 29.870 29.700 0.001 0.000 0.772 237 E HN 0.489 nan 8.360 nan 0.000 0.491 238 L N -0.342 120.874 121.223 -0.012 0.000 2.477 238 L HA -0.007 4.331 4.340 -0.004 0.000 0.220 238 L C 2.119 178.983 176.870 -0.010 0.000 1.106 238 L CA -0.093 54.739 54.840 -0.013 0.000 0.851 238 L CB 0.076 42.124 42.059 -0.019 0.000 0.994 238 L HN 0.056 nan 8.230 nan 0.000 0.462 239 V N 1.299 121.210 119.914 -0.005 0.000 2.250 239 V HA -0.237 3.880 4.120 -0.004 0.000 0.250 239 V C 0.002 176.093 176.094 -0.004 0.000 1.060 239 V CA 2.354 64.653 62.300 -0.003 0.000 1.030 239 V CB -1.589 30.237 31.823 0.005 0.000 0.643 239 V HN 0.354 nan 8.190 nan 0.000 0.445 240 P HA -0.175 nan 4.420 nan 0.000 0.217 240 P C 1.547 178.851 177.300 0.008 0.000 1.148 240 P CA 1.456 64.561 63.100 0.007 0.000 0.828 240 P CB -0.051 31.654 31.700 0.009 0.000 0.783 241 K N -0.945 119.456 120.400 0.003 0.000 2.486 241 K HA 0.016 4.334 4.320 -0.004 0.000 0.194 241 K C 1.600 178.184 176.600 -0.026 0.000 1.033 241 K CA 0.153 56.448 56.287 0.013 0.000 1.004 241 K CB -0.178 32.337 32.500 0.024 0.000 0.798 241 K HN -0.040 nan 8.250 nan 0.000 0.495 242 V N 0.025 119.903 119.914 -0.061 0.000 2.283 242 V HA -0.086 4.032 4.120 -0.004 0.000 0.243 242 V C 1.340 177.357 176.094 -0.128 0.000 1.039 242 V CA 1.791 64.002 62.300 -0.147 0.000 1.016 242 V CB -0.434 31.327 31.823 -0.104 0.000 0.650 242 V HN 0.609 nan 8.190 nan 0.000 0.449 243 G N 0.329 109.108 108.800 -0.034 0.000 2.137 243 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.237 243 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.237 243 G C 0.131 175.035 174.900 0.007 0.000 1.002 243 G CA 0.322 45.428 45.100 0.009 0.000 0.702 243 G HN 0.409 nan 8.290 nan 0.000 0.515 244 R N -0.919 119.574 120.500 -0.013 0.000 2.846 244 R HA 0.509 4.846 4.340 -0.004 0.000 0.263 244 R C -0.068 176.240 176.300 0.013 0.000 1.080 244 R CA -0.914 55.184 56.100 -0.003 0.000 0.961 244 R CB 0.207 30.478 30.300 -0.048 0.000 1.231 244 R HN 0.348 nan 8.270 nan 0.000 0.465 245 Q N 1.100 120.916 119.800 0.027 0.000 2.352 245 Q HA 0.288 4.626 4.340 -0.004 0.000 0.260 245 Q C -1.042 174.980 176.000 0.036 0.000 0.976 245 Q CA 0.018 55.846 55.803 0.042 0.000 0.881 245 Q CB 0.964 29.738 28.738 0.060 0.000 1.235 245 Q HN 0.273 nan 8.270 nan 0.000 0.419 246 V N 5.732 125.673 119.914 0.045 0.000 2.444 246 V HA 0.341 4.459 4.120 -0.004 0.000 0.294 246 V C -0.429 175.715 176.094 0.083 0.000 1.022 246 V CA -0.742 61.590 62.300 0.054 0.000 0.850 246 V CB 1.714 33.560 31.823 0.039 0.000 0.992 246 V HN 0.705 nan 8.190 nan 0.000 0.426 247 I N 4.814 125.451 120.570 0.110 0.000 2.336 247 I HA 0.435 4.602 4.170 -0.004 0.000 0.292 247 I C 0.610 176.851 176.117 0.207 0.000 0.991 247 I CA 0.037 61.438 61.300 0.170 0.000 1.227 247 I CB 1.915 40.034 38.000 0.198 0.000 1.366 247 I HN 0.723 nan 8.210 nan 0.000 0.466 248 T N 4.518 119.200 114.554 0.213 0.000 2.925 248 T HA 0.756 5.103 4.350 -0.004 0.000 0.285 248 T C -0.682 174.200 174.700 0.302 0.000 1.021 248 T CA -0.645 61.570 62.100 0.193 0.000 1.042 248 T CB 1.828 70.737 68.868 0.068 0.000 1.037 248 T HN 0.462 nan 8.240 nan 0.000 0.481 249 Y N -1.218 119.123 120.300 0.067 0.000 2.534 249 Y HA 0.843 5.391 4.550 -0.004 0.000 0.345 249 Y C -0.101 175.791 175.900 -0.013 0.000 1.031 249 Y CA -0.897 57.236 58.100 0.054 0.000 1.022 249 Y CB 1.460 39.919 38.460 -0.000 0.000 1.292 249 Y HN 1.204 nan 8.280 nan 0.000 0.459 250 G N 0.903 109.661 108.800 -0.070 0.000 2.343 250 G HA2 0.101 4.059 3.960 -0.004 0.000 0.289 250 G HA3 0.101 4.059 3.960 -0.004 0.000 0.289 250 G C -1.185 173.573 174.900 -0.237 0.000 1.295 250 G CA -0.719 44.252 45.100 -0.215 0.000 0.869 250 G HN 0.580 nan 8.290 nan 0.000 0.522 251 F N 1.216 121.135 119.950 -0.052 0.000 2.569 251 F HA 0.296 4.821 4.527 -0.004 0.000 0.295 251 F C 2.197 177.988 175.800 -0.016 0.000 1.115 251 F CA 0.947 58.931 58.000 -0.028 0.000 1.450 251 F CB 0.445 39.419 39.000 -0.043 0.000 1.107 251 F HN 0.414 nan 8.300 nan 0.000 0.563 252 S N 1.072 116.841 115.700 0.115 0.000 2.561 252 S HA -0.112 4.356 4.470 -0.004 0.000 0.294 252 S C 1.438 176.069 174.600 0.052 0.000 1.294 252 S CA -0.250 57.990 58.200 0.067 0.000 1.055 252 S CB 0.500 63.712 63.200 0.021 0.000 0.819 252 S HN 0.466 nan 8.310 nan 0.000 0.503 253 E N 2.944 123.171 120.200 0.046 0.000 2.132 253 E HA -0.304 4.044 4.350 -0.004 0.000 0.218 253 E C 1.649 178.264 176.600 0.025 0.000 1.058 253 E CA 2.227 58.647 56.400 0.034 0.000 0.882 253 E CB -0.217 29.498 29.700 0.024 0.000 0.774 253 E HN 0.824 nan 8.360 nan 0.000 0.467 254 Q N -0.279 119.532 119.800 0.018 0.000 2.280 254 Q HA 0.280 4.618 4.340 -0.004 0.000 0.201 254 Q C -0.182 175.826 176.000 0.014 0.000 0.890 254 Q CA -0.323 55.488 55.803 0.013 0.000 0.947 254 Q CB 0.895 29.639 28.738 0.010 0.000 1.081 254 Q HN 0.134 nan 8.270 nan 0.000 0.502 255 A N 1.305 124.135 122.820 0.017 0.000 2.546 255 A HA -0.089 4.229 4.320 -0.004 0.000 0.243 255 A C 0.587 178.194 177.584 0.038 0.000 1.063 255 A CA 0.014 52.070 52.037 0.031 0.000 0.757 255 A CB 0.275 19.294 19.000 0.030 0.000 0.991 255 A HN 0.179 nan 8.150 nan 0.000 0.503 256 D N 0.373 120.816 120.400 0.073 0.000 2.117 256 D HA -0.096 4.542 4.640 -0.004 0.000 0.197 256 D C -0.364 175.891 176.300 -0.076 0.000 0.987 256 D CA 1.860 55.872 54.000 0.020 0.000 0.829 256 D CB -0.010 40.855 40.800 0.107 0.000 0.961 256 D HN 0.659 nan 8.370 nan 0.000 0.460 257 Y N 0.447 120.782 120.300 0.058 0.000 2.478 257 Y HA 0.318 4.865 4.550 -0.004 0.000 0.329 257 Y C 0.386 176.305 175.900 0.032 0.000 0.967 257 Y CA -0.610 57.520 58.100 0.051 0.000 1.255 257 Y CB 1.048 39.551 38.460 0.071 0.000 1.103 257 Y HN -0.354 nan 8.280 nan 0.000 0.497 258 R N 3.637 124.189 120.500 0.087 0.000 2.407 258 R HA 0.637 4.975 4.340 -0.004 0.000 0.303 258 R C -1.099 175.213 176.300 0.020 0.000 0.981 258 R CA -0.563 55.557 56.100 0.033 0.000 0.905 258 R CB 0.859 31.172 30.300 0.022 0.000 1.099 258 R HN 0.647 nan 8.270 nan 0.000 0.459 259 I N 3.244 123.757 120.570 -0.095 0.000 2.354 259 I HA 0.307 4.475 4.170 -0.004 0.000 0.292 259 I C -0.154 175.977 176.117 0.025 0.000 0.989 259 I CA -0.286 60.931 61.300 -0.139 0.000 1.188 259 I CB 1.673 39.229 38.000 -0.741 0.000 1.342 259 I HN 0.544 nan 8.210 nan 0.000 0.457 260 E N 4.150 124.449 120.200 0.165 0.000 2.433 260 E HA 0.263 4.610 4.350 -0.004 0.000 0.273 260 E C -1.346 175.413 176.600 0.266 0.000 0.950 260 E CA -0.973 55.559 56.400 0.220 0.000 0.796 260 E CB 1.505 31.292 29.700 0.146 0.000 1.330 260 E HN 0.536 nan 8.360 nan 0.000 0.455 261 D N 1.225 121.764 120.400 0.232 0.000 2.980 261 D HA -0.270 4.368 4.640 -0.004 0.000 0.218 261 D C -0.985 175.481 176.300 0.277 0.000 1.225 261 D CA 1.026 55.142 54.000 0.195 0.000 0.804 261 D CB -1.403 39.474 40.800 0.128 0.000 0.906 261 D HN 0.331 nan 8.370 nan 0.000 0.396 262 Y N 0.702 121.136 120.300 0.223 0.000 2.361 262 Y HA 0.466 5.014 4.550 -0.002 0.000 0.332 262 Y C 0.002 175.998 175.900 0.161 0.000 1.101 262 Y CA -0.998 57.257 58.100 0.258 0.000 1.137 262 Y CB 1.375 39.998 38.460 0.273 0.000 1.207 262 Y HN 0.216 nan 8.280 nan 0.000 0.463 263 E N 4.857 124.579 120.200 -0.798 0.000 2.321 263 E HA 0.243 4.590 4.350 -0.004 0.000 0.278 263 E C -2.021 174.167 176.600 -0.688 0.000 0.902 263 E CA -0.860 55.189 56.400 -0.584 0.000 0.758 263 E CB 1.645 31.197 29.700 -0.247 0.000 1.213 263 E HN 0.757 nan 8.360 nan 0.000 0.426 264 Q N 3.066 122.579 119.800 -0.478 0.000 2.372 264 Q HA 0.319 4.657 4.340 -0.004 0.000 0.259 264 Q C -1.226 174.595 176.000 -0.298 0.000 0.993 264 Q CA -0.489 55.133 55.803 -0.300 0.000 0.854 264 Q CB 1.432 30.095 28.738 -0.126 0.000 1.231 264 Q HN 0.578 nan 8.270 nan 0.000 0.462 265 T N 3.780 118.174 114.554 -0.267 0.000 2.781 265 T HA 0.497 4.845 4.350 -0.004 0.000 0.305 265 T C 0.482 174.790 174.700 -0.654 0.000 1.001 265 T CA 0.440 62.278 62.100 -0.437 0.000 0.950 265 T CB 0.944 69.633 68.868 -0.298 0.000 0.955 265 T HN 0.974 nan 8.240 nan 0.000 0.471 266 G N 3.373 111.380 108.800 -1.321 0.000 2.591 266 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.298 266 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.298 266 G C 0.078 174.254 174.900 -1.207 0.000 1.195 266 G CA 0.120 44.090 45.100 -1.884 0.000 0.989 266 G HN 0.622 nan 8.290 nan 0.000 0.551 267 F N 2.999 122.754 119.950 -0.326 0.000 2.730 267 F HA 0.469 4.995 4.527 -0.002 0.000 0.295 267 F C 1.331 177.038 175.800 -0.155 0.000 1.143 267 F CA 0.223 58.065 58.000 -0.264 0.000 1.367 267 F CB 0.490 39.344 39.000 -0.243 0.000 0.970 267 F HN 0.299 nan 8.300 nan 0.000 0.514 268 Q N -0.432 119.328 119.800 -0.068 0.000 2.351 268 Q HA 0.722 5.059 4.340 -0.004 0.000 0.273 268 Q C 0.070 176.083 176.000 0.023 0.000 1.077 268 Q CA -0.938 54.866 55.803 0.001 0.000 0.843 268 Q CB 2.491 31.232 28.738 0.004 0.000 1.367 268 Q HN 0.304 nan 8.270 nan 0.000 0.449 269 G N 0.537 109.370 108.800 0.056 0.000 2.495 269 G HA2 0.504 4.462 3.960 -0.004 0.000 0.318 269 G HA3 0.504 4.462 3.960 -0.004 0.000 0.318 269 G C -1.304 173.634 174.900 0.063 0.000 1.257 269 G CA -0.210 45.016 45.100 0.210 0.000 0.962 269 G HN 0.488 nan 8.290 nan 0.000 0.483 270 H N 0.690 119.781 119.070 0.036 0.000 2.589 270 H HA 0.486 5.041 4.556 -0.002 0.000 0.351 270 H C -1.087 174.391 175.328 0.250 0.000 1.074 270 H CA -0.142 55.932 56.048 0.044 0.000 1.203 270 H CB 2.226 31.936 29.762 -0.087 0.000 1.558 270 H HN 0.731 nan 8.280 nan 0.000 0.522 271 Y N -0.907 119.500 120.300 0.178 0.000 2.779 271 Y HA 0.440 4.987 4.550 -0.004 0.000 0.340 271 Y C -1.380 174.590 175.900 0.117 0.000 1.252 271 Y CA -1.006 57.215 58.100 0.201 0.000 1.072 271 Y CB 0.943 39.624 38.460 0.368 0.000 1.343 271 Y HN 0.303 nan 8.280 nan 0.000 0.450 272 T N 1.795 116.516 114.554 0.278 0.000 2.885 272 T HA 0.709 5.057 4.350 -0.004 0.000 0.285 272 T C -1.237 173.579 174.700 0.195 0.000 1.019 272 T CA -0.703 61.478 62.100 0.136 0.000 1.010 272 T CB 1.817 70.750 68.868 0.108 0.000 1.022 272 T HN 0.604 nan 8.240 nan 0.000 0.466 273 V N 2.967 122.955 119.914 0.124 0.000 2.735 273 V HA 0.525 4.642 4.120 -0.004 0.000 0.310 273 V C -0.736 175.411 176.094 0.088 0.000 1.061 273 V CA -0.837 61.547 62.300 0.139 0.000 0.913 273 V CB 1.976 33.907 31.823 0.181 0.000 1.005 273 V HN 0.770 nan 8.190 nan 0.000 0.428 274 I N 3.704 124.312 120.570 0.063 0.000 2.337 274 I HA 0.333 4.500 4.170 -0.004 0.000 0.285 274 I C 0.562 176.633 176.117 -0.076 0.000 1.041 274 I CA 0.232 61.534 61.300 0.003 0.000 1.199 274 I CB 0.811 38.809 38.000 -0.003 0.000 1.370 274 I HN 0.636 nan 8.210 nan 0.000 0.470 275 C N 7.442 126.673 119.300 -0.115 0.000 2.835 275 C HA 0.020 4.478 4.460 -0.004 0.000 0.340 275 C C -0.481 174.272 174.990 -0.396 0.000 1.387 275 C CA -0.327 58.463 59.018 -0.380 0.000 2.196 275 C CB -0.399 27.230 27.740 -0.184 0.000 2.473 275 C HN 0.599 nan 8.230 nan 0.000 0.757 276 P HA -0.024 nan 4.420 nan 0.000 0.233 276 P C 0.539 177.747 177.300 -0.154 0.000 1.167 276 P CA 1.200 64.122 63.100 -0.297 0.000 0.770 276 P CB -0.235 31.305 31.700 -0.268 0.000 0.837 277 N N -0.547 118.076 118.700 -0.128 0.000 2.238 277 N HA 0.031 4.768 4.740 -0.004 0.000 0.222 277 N C -0.171 175.306 175.510 -0.057 0.000 1.133 277 N CA -0.310 52.698 53.050 -0.070 0.000 0.854 277 N CB -1.235 37.223 38.487 -0.049 0.000 1.041 277 N HN 0.010 nan 8.380 nan 0.000 0.510 278 N N 0.095 118.753 118.700 -0.070 0.000 2.829 278 N HA -0.194 4.544 4.740 -0.004 0.000 0.250 278 N C -1.041 174.450 175.510 -0.032 0.000 1.090 278 N CA 0.665 53.688 53.050 -0.046 0.000 0.781 278 N CB -0.695 37.774 38.487 -0.031 0.000 1.124 278 N HN 0.614 nan 8.380 nan 0.000 0.559 279 E N 1.597 121.774 120.200 -0.037 0.000 2.259 279 E HA 0.239 4.586 4.350 -0.004 0.000 0.281 279 E C -0.346 176.248 176.600 -0.009 0.000 1.027 279 E CA -0.369 56.020 56.400 -0.019 0.000 0.838 279 E CB 0.831 30.522 29.700 -0.015 0.000 1.066 279 E HN 0.151 nan 8.360 nan 0.000 0.401 280 R N 3.623 124.122 120.500 -0.001 0.000 2.349 280 R HA 0.450 4.788 4.340 -0.004 0.000 0.299 280 R C -0.562 175.742 176.300 0.006 0.000 1.027 280 R CA -0.371 55.733 56.100 0.007 0.000 0.958 280 R CB 0.887 31.192 30.300 0.009 0.000 1.047 280 R HN 0.491 nan 8.270 nan 0.000 0.468 281 I N 2.562 123.139 120.570 0.011 0.000 2.468 281 I HA 0.203 4.371 4.170 -0.004 0.000 0.284 281 I C -0.718 175.377 176.117 -0.036 0.000 1.038 281 I CA -0.751 60.544 61.300 -0.008 0.000 1.083 281 I CB 1.800 39.802 38.000 0.004 0.000 1.223 281 I HN 0.368 nan 8.210 nan 0.000 0.443 282 N N 5.604 124.273 118.700 -0.052 0.000 2.402 282 N HA 0.267 5.005 4.740 -0.004 0.000 0.252 282 N C -0.597 174.812 175.510 -0.168 0.000 1.118 282 N CA -0.062 52.938 53.050 -0.083 0.000 0.945 282 N CB 1.258 39.720 38.487 -0.041 0.000 1.147 282 N HN 0.237 nan 8.380 nan 0.000 0.495 283 V N 3.057 122.764 119.914 -0.345 0.000 2.509 283 V HA 0.347 4.465 4.120 -0.004 0.000 0.284 283 V C 0.124 175.930 176.094 -0.479 0.000 1.047 283 V CA -0.853 61.145 62.300 -0.503 0.000 0.952 283 V CB 1.501 32.765 31.823 -0.932 0.000 0.988 283 V HN 0.372 nan 8.190 nan 0.000 0.469 284 L N 5.965 126.992 121.223 -0.327 0.000 2.342 284 L HA 0.681 5.018 4.340 -0.004 0.000 0.276 284 L C -1.046 175.706 176.870 -0.196 0.000 0.997 284 L CA -0.266 54.380 54.840 -0.324 0.000 0.838 284 L CB 1.326 43.248 42.059 -0.229 0.000 1.224 284 L HN 0.608 nan 8.230 nan 0.000 0.416 285 L N 4.640 125.781 121.223 -0.137 0.000 2.333 285 L HA 0.533 4.870 4.340 -0.004 0.000 0.280 285 L C 0.315 177.216 176.870 0.051 0.000 1.004 285 L CA 0.031 54.893 54.840 0.036 0.000 0.820 285 L CB 1.575 43.760 42.059 0.209 0.000 1.247 285 L HN 0.713 nan 8.230 nan 0.000 0.416 286 N N 2.758 121.520 118.700 0.103 0.000 2.322 286 N HA 0.182 4.920 4.740 -0.004 0.000 0.216 286 N C -0.807 174.788 175.510 0.142 0.000 1.144 286 N CA 0.256 53.368 53.050 0.104 0.000 0.830 286 N CB 0.073 38.619 38.487 0.097 0.000 1.034 286 N HN 0.415 nan 8.380 nan 0.000 0.484 287 V N -3.573 116.440 119.914 0.164 0.000 3.130 287 V HA 0.809 4.927 4.120 -0.004 0.000 0.310 287 V C -2.879 173.272 176.094 0.096 0.000 1.158 287 V CA -2.389 60.004 62.300 0.155 0.000 1.029 287 V CB 2.010 33.965 31.823 0.219 0.000 1.057 287 V HN -0.188 nan 8.190 nan 0.000 0.436 288 P HA 0.710 nan 4.420 nan 0.000 0.283 288 P C 0.122 177.428 177.300 0.009 0.000 1.271 288 P CA 0.748 63.864 63.100 0.027 0.000 0.841 288 P CB 1.214 32.877 31.700 -0.062 0.000 1.122 289 G N 0.507 109.367 108.800 0.101 0.000 2.716 289 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.686 289 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.686 289 G C 0.548 175.396 174.900 -0.086 0.000 1.337 289 G CA -0.386 44.780 45.100 0.111 0.000 0.829 289 G HN 0.479 nan 8.290 nan 0.000 0.599 290 K N 0.497 120.847 120.400 -0.085 0.000 2.057 290 K HA -0.182 4.135 4.320 -0.004 0.000 0.207 290 K C 2.340 178.840 176.600 -0.165 0.000 1.049 290 K CA 1.817 57.910 56.287 -0.324 0.000 0.931 290 K CB -0.255 32.133 32.500 -0.188 0.000 0.714 290 K HN 0.868 nan 8.250 nan 0.000 0.440 291 H N 1.213 120.241 119.070 -0.070 0.000 2.390 291 H HA -0.104 4.450 4.556 -0.004 0.000 0.298 291 H C 1.338 176.653 175.328 -0.021 0.000 1.106 291 H CA 1.401 57.434 56.048 -0.026 0.000 1.297 291 H CB -0.418 29.335 29.762 -0.014 0.000 1.375 291 H HN 0.161 nan 8.280 nan 0.000 0.509 292 N N 1.448 119.732 118.700 -0.694 0.000 2.270 292 N HA -0.002 4.736 4.740 -0.004 0.000 0.181 292 N C 2.235 177.609 175.510 -0.227 0.000 1.016 292 N CA 1.248 54.076 53.050 -0.370 0.000 0.870 292 N CB -0.356 37.955 38.487 -0.294 0.000 0.979 292 N HN 0.541 nan 8.380 nan 0.000 0.431 293 A N 1.771 124.391 122.820 -0.333 0.000 1.865 293 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 293 A C 2.366 179.756 177.584 -0.323 0.000 1.191 293 A CA 0.997 52.738 52.037 -0.493 0.000 0.623 293 A CB -0.894 17.488 19.000 -1.030 0.000 0.826 293 A HN 0.198 nan 8.150 nan 0.000 0.444 294 L N -0.449 120.650 121.223 -0.207 0.000 2.021 294 L HA -0.320 4.018 4.340 -0.004 0.000 0.215 294 L C 2.372 179.276 176.870 0.056 0.000 1.074 294 L CA 2.182 57.020 54.840 -0.003 0.000 0.760 294 L CB -0.850 41.266 42.059 0.095 0.000 0.889 294 L HN 0.533 nan 8.230 nan 0.000 0.433 295 N N -0.102 118.588 118.700 -0.016 0.000 2.142 295 N HA -0.111 4.627 4.740 -0.004 0.000 0.186 295 N C 1.811 177.223 175.510 -0.164 0.000 1.023 295 N CA 1.073 54.085 53.050 -0.065 0.000 0.852 295 N CB -0.280 38.175 38.487 -0.053 0.000 0.998 295 N HN 0.311 nan 8.380 nan 0.000 0.424 296 A N 0.074 122.802 122.820 -0.153 0.000 2.121 296 A HA -0.043 4.275 4.320 -0.004 0.000 0.218 296 A C 2.058 179.555 177.584 -0.145 0.000 1.154 296 A CA 1.231 53.172 52.037 -0.160 0.000 0.679 296 A CB -0.596 18.355 19.000 -0.083 0.000 0.795 296 A HN 0.212 nan 8.150 nan 0.000 0.458 297 T N -0.461 114.006 114.554 -0.145 0.000 2.978 297 T HA 0.180 4.528 4.350 -0.004 0.000 0.262 297 T C 2.253 176.660 174.700 -0.489 0.000 1.063 297 T CA 0.923 62.922 62.100 -0.169 0.000 1.140 297 T CB -0.197 68.657 68.868 -0.023 0.000 0.886 297 T HN 0.554 nan 8.240 nan 0.000 0.470 298 A N 1.799 124.142 122.820 -0.796 0.000 1.883 298 A HA 0.046 4.364 4.320 -0.004 0.000 0.217 298 A C 2.615 179.873 177.584 -0.543 0.000 1.186 298 A CA 1.997 53.388 52.037 -1.076 0.000 0.624 298 A CB -1.185 17.318 19.000 -0.829 0.000 0.822 298 A HN 0.496 nan 8.150 nan 0.000 0.444 299 A N -0.345 122.257 122.820 -0.365 0.000 1.865 299 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 299 A C 2.258 179.702 177.584 -0.233 0.000 1.191 299 A CA 1.686 53.571 52.037 -0.253 0.000 0.623 299 A CB -0.768 18.098 19.000 -0.223 0.000 0.826 299 A HN 0.793 nan 8.150 nan 0.000 0.444 300 L N -0.911 120.164 121.223 -0.246 0.000 2.131 300 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 300 L C 2.668 179.326 176.870 -0.353 0.000 1.092 300 L CA 1.622 56.333 54.840 -0.215 0.000 0.759 300 L CB -0.317 41.657 42.059 -0.141 0.000 0.903 300 L HN 0.392 nan 8.230 nan 0.000 0.435 301 A N -0.730 121.758 122.820 -0.552 0.000 1.841 301 A HA -0.141 4.177 4.320 -0.004 0.000 0.214 301 A C 2.201 179.506 177.584 -0.464 0.000 1.195 301 A CA 1.738 53.232 52.037 -0.904 0.000 0.611 301 A CB -1.092 17.405 19.000 -0.838 0.000 0.835 301 A HN 0.251 nan 8.150 nan 0.000 0.443 302 V N 0.109 119.843 119.914 -0.300 0.000 2.282 302 V HA -0.321 3.797 4.120 -0.004 0.000 0.249 302 V C 3.076 179.153 176.094 -0.028 0.000 1.057 302 V CA 2.211 64.437 62.300 -0.123 0.000 1.032 302 V CB -1.245 30.524 31.823 -0.089 0.000 0.645 302 V HN 0.643 nan 8.190 nan 0.000 0.447 303 A N -0.335 122.463 122.820 -0.038 0.000 1.865 303 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 303 A C 2.282 179.834 177.584 -0.055 0.000 1.191 303 A CA 1.899 53.923 52.037 -0.021 0.000 0.623 303 A CB -0.479 18.483 19.000 -0.064 0.000 0.826 303 A HN 0.454 nan 8.150 nan 0.000 0.444 304 K N 0.171 120.537 120.400 -0.057 0.000 2.032 304 K HA -0.145 4.172 4.320 -0.004 0.000 0.209 304 K C 1.425 178.050 176.600 0.040 0.000 1.048 304 K CA 1.485 57.777 56.287 0.009 0.000 0.927 304 K CB -0.618 31.945 32.500 0.105 0.000 0.712 304 K HN 0.670 nan 8.250 nan 0.000 0.441 305 E N 0.798 121.034 120.200 0.060 0.000 2.527 305 E HA -0.113 4.235 4.350 -0.004 0.000 0.204 305 E C 0.960 177.615 176.600 0.091 0.000 1.132 305 E CA 0.161 56.618 56.400 0.094 0.000 0.905 305 E CB 0.149 29.920 29.700 0.118 0.000 0.875 305 E HN 0.218 nan 8.360 nan 0.000 0.548 306 E N -0.350 119.894 120.200 0.073 0.000 2.641 306 E HA 0.087 4.435 4.350 -0.004 0.000 0.224 306 E C 0.059 176.675 176.600 0.027 0.000 0.951 306 E CA -0.004 56.455 56.400 0.097 0.000 1.102 306 E CB 1.150 30.973 29.700 0.204 0.000 1.091 306 E HN 0.260 nan 8.360 nan 0.000 0.507 307 G N 2.273 111.072 108.800 -0.002 0.000 2.734 307 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.277 307 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.277 307 G C -0.245 174.609 174.900 -0.076 0.000 1.099 307 G CA 0.135 45.221 45.100 -0.024 0.000 1.218 307 G HN 0.168 nan 8.290 nan 0.000 0.554 308 I N 0.764 121.275 120.570 -0.097 0.000 2.646 308 I HA 0.649 4.817 4.170 -0.004 0.000 0.299 308 I C 0.927 176.992 176.117 -0.088 0.000 1.036 308 I CA -1.093 60.124 61.300 -0.138 0.000 1.074 308 I CB 2.095 39.959 38.000 -0.227 0.000 1.258 308 I HN 0.625 nan 8.210 nan 0.000 0.430 309 A N 4.890 127.662 122.820 -0.079 0.000 2.520 309 A HA 0.095 4.412 4.320 -0.004 0.000 0.245 309 A C 1.112 178.665 177.584 -0.052 0.000 1.072 309 A CA -0.090 51.914 52.037 -0.054 0.000 0.761 309 A CB -0.095 18.876 19.000 -0.048 0.000 1.004 309 A HN 0.887 nan 8.150 nan 0.000 0.499 310 N N 2.004 120.683 118.700 -0.035 0.000 2.132 310 N HA -0.252 4.486 4.740 -0.004 0.000 0.191 310 N C 1.539 177.024 175.510 -0.041 0.000 1.015 310 N CA 1.750 54.780 53.050 -0.033 0.000 0.864 310 N CB -0.218 38.257 38.487 -0.021 0.000 1.006 310 N HN 0.910 nan 8.380 nan 0.000 0.430 311 E N 1.842 122.020 120.200 -0.038 0.000 2.049 311 E HA -0.206 4.142 4.350 -0.004 0.000 0.198 311 E C 2.041 178.617 176.600 -0.041 0.000 1.007 311 E CA 1.477 57.855 56.400 -0.036 0.000 0.809 311 E CB -0.535 29.147 29.700 -0.030 0.000 0.749 311 E HN 0.311 nan 8.360 nan 0.000 0.450 312 A N 2.343 125.133 122.820 -0.051 0.000 1.851 312 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 312 A C 2.493 180.042 177.584 -0.059 0.000 1.195 312 A CA 1.714 53.717 52.037 -0.057 0.000 0.622 312 A CB -0.833 18.119 19.000 -0.081 0.000 0.831 312 A HN 0.278 nan 8.150 nan 0.000 0.444 313 I N -0.321 120.207 120.570 -0.070 0.000 2.091 313 I HA -0.358 3.809 4.170 -0.004 0.000 0.240 313 I C 2.543 178.624 176.117 -0.060 0.000 1.046 313 I CA 1.955 63.213 61.300 -0.070 0.000 1.306 313 I CB -0.777 37.182 38.000 -0.068 0.000 1.018 313 I HN 0.326 nan 8.210 nan 0.000 0.404 314 L N 0.235 121.424 121.223 -0.057 0.000 2.042 314 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 314 L C 2.671 179.515 176.870 -0.043 0.000 1.076 314 L CA 1.574 56.379 54.840 -0.059 0.000 0.749 314 L CB -0.646 41.378 42.059 -0.059 0.000 0.893 314 L HN 0.352 nan 8.230 nan 0.000 0.432 315 E N 0.400 120.581 120.200 -0.032 0.000 2.038 315 E HA -0.278 4.070 4.350 -0.004 0.000 0.195 315 E C 2.220 178.820 176.600 -0.001 0.000 1.000 315 E CA 1.292 57.682 56.400 -0.016 0.000 0.803 315 E CB -0.055 29.635 29.700 -0.015 0.000 0.750 315 E HN 0.425 nan 8.360 nan 0.000 0.448 316 A N 1.747 124.564 122.820 -0.005 0.000 1.870 316 A HA -0.259 4.058 4.320 -0.004 0.000 0.219 316 A C 2.299 179.909 177.584 0.045 0.000 1.224 316 A CA 2.186 54.232 52.037 0.014 0.000 0.650 316 A CB -1.182 17.809 19.000 -0.014 0.000 0.836 316 A HN 0.380 nan 8.150 nan 0.000 0.454 317 L N -1.039 120.187 121.223 0.004 0.000 2.013 317 L HA -0.257 4.081 4.340 -0.004 0.000 0.212 317 L C 3.097 180.015 176.870 0.080 0.000 1.073 317 L CA 1.458 56.315 54.840 0.027 0.000 0.753 317 L CB -1.152 40.887 42.059 -0.034 0.000 0.890 317 L HN 0.487 nan 8.230 nan 0.000 0.432 318 A N -0.291 122.544 122.820 0.026 0.000 1.958 318 A HA -0.291 4.027 4.320 -0.004 0.000 0.221 318 A C 1.271 178.888 177.584 0.055 0.000 1.178 318 A CA 2.201 54.249 52.037 0.019 0.000 0.642 318 A CB -0.643 18.355 19.000 -0.005 0.000 0.816 318 A HN 0.500 nan 8.150 nan 0.000 0.453 319 D N -1.984 118.460 120.400 0.073 0.000 2.683 319 D HA 0.411 5.049 4.640 -0.004 0.000 0.309 319 D C -0.988 175.391 176.300 0.132 0.000 1.238 319 D CA -0.380 53.664 54.000 0.073 0.000 0.936 319 D CB -0.125 40.702 40.800 0.044 0.000 1.001 319 D HN 0.164 nan 8.370 nan 0.000 0.505 320 F N 1.881 121.830 119.950 -0.001 0.000 2.513 320 F HA 0.443 4.968 4.527 -0.004 0.000 0.358 320 F C -0.443 175.366 175.800 0.015 0.000 1.118 320 F CA -0.650 57.349 58.000 -0.003 0.000 1.037 320 F CB 0.810 39.803 39.000 -0.012 0.000 1.276 320 F HN -0.012 nan 8.300 nan 0.000 0.446 321 Q N 2.483 121.910 119.800 -0.621 0.000 2.318 321 Q HA 0.414 4.752 4.340 -0.004 0.000 0.222 321 Q C 1.189 176.678 176.000 -0.852 0.000 1.003 321 Q CA 0.177 55.656 55.803 -0.540 0.000 0.936 321 Q CB 1.187 29.761 28.738 -0.273 0.000 1.204 321 Q HN 0.878 nan 8.270 nan 0.000 0.524 322 G N 0.106 108.650 108.800 -0.427 0.000 3.124 322 G HA2 0.252 4.210 3.960 -0.004 0.000 0.212 322 G HA3 0.252 4.210 3.960 -0.004 0.000 0.212 322 G C 0.316 175.082 174.900 -0.222 0.000 1.181 322 G CA 0.245 45.170 45.100 -0.290 0.000 0.803 322 G HN 0.859 nan 8.290 nan 0.000 0.529 323 A N -2.116 120.549 122.820 -0.260 0.000 2.815 323 A HA 0.343 4.661 4.320 -0.004 0.000 0.292 323 A C 1.107 178.603 177.584 -0.146 0.000 1.457 323 A CA 1.213 53.153 52.037 -0.160 0.000 0.735 323 A CB -1.301 17.644 19.000 -0.092 0.000 1.056 323 A HN 2.246 nan 8.150 nan 0.000 0.474 324 G N -1.503 107.194 108.800 -0.172 0.000 2.368 324 G HA2 0.491 4.448 3.960 -0.004 0.000 0.269 324 G HA3 0.491 4.448 3.960 -0.004 0.000 0.269 324 G C -0.572 174.198 174.900 -0.217 0.000 1.291 324 G CA -0.247 44.727 45.100 -0.210 0.000 0.903 324 G HN 0.864 nan 8.290 nan 0.000 0.483 325 R N 1.053 121.390 120.500 -0.271 0.000 4.394 325 R HA 0.375 4.713 4.340 -0.004 0.000 0.257 325 R C 0.464 176.648 176.300 -0.193 0.000 1.727 325 R CA -0.020 55.961 56.100 -0.197 0.000 1.497 325 R CB 0.010 30.201 30.300 -0.182 0.000 1.406 325 R HN 0.264 nan 8.270 nan 0.000 0.745 326 R N 0.587 120.910 120.500 -0.294 0.000 2.460 326 R HA 0.270 4.608 4.340 -0.004 0.000 0.303 326 R C -0.297 175.623 176.300 -0.633 0.000 0.968 326 R CA -0.941 54.778 56.100 -0.635 0.000 0.889 326 R CB 0.883 30.637 30.300 -0.909 0.000 1.123 326 R HN 0.289 nan 8.270 nan 0.000 0.455 327 F N -0.559 119.256 119.950 -0.225 0.000 3.004 327 F HA -0.259 4.266 4.527 -0.003 0.000 0.264 327 F C 0.191 175.937 175.800 -0.091 0.000 0.979 327 F CA 0.377 58.157 58.000 -0.368 0.000 0.896 327 F CB -1.182 37.395 39.000 -0.705 0.000 0.813 327 F HN 0.504 nan 8.300 nan 0.000 0.804 328 D N 1.944 122.375 120.400 0.052 0.000 2.316 328 D HA 0.167 4.805 4.640 -0.004 0.000 0.245 328 D C 0.057 176.450 176.300 0.156 0.000 1.171 328 D CA -0.184 53.870 54.000 0.089 0.000 0.856 328 D CB 0.935 41.757 40.800 0.036 0.000 1.090 328 D HN 0.496 nan 8.370 nan 0.000 0.476 329 Q N 3.833 123.754 119.800 0.202 0.000 2.296 329 Q HA 0.216 4.553 4.340 -0.004 0.000 0.257 329 Q C 0.123 176.241 176.000 0.196 0.000 0.942 329 Q CA -0.273 55.675 55.803 0.241 0.000 0.939 329 Q CB 1.209 30.116 28.738 0.283 0.000 1.198 329 Q HN 0.539 nan 8.270 nan 0.000 0.429 330 L N 2.812 124.165 121.223 0.217 0.000 2.307 330 L HA 0.437 4.775 4.340 -0.004 0.000 0.211 330 L C 0.788 177.838 176.870 0.300 0.000 1.099 330 L CA 0.671 55.645 54.840 0.224 0.000 0.816 330 L CB 0.234 42.422 42.059 0.215 0.000 0.952 330 L HN 0.915 nan 8.230 nan 0.000 0.455 331 G N -0.358 108.648 108.800 0.344 0.000 2.347 331 G HA2 0.082 4.040 3.960 -0.004 0.000 0.303 331 G HA3 0.082 4.040 3.960 -0.004 0.000 0.303 331 G C -1.532 173.446 174.900 0.131 0.000 1.481 331 G CA -0.809 44.375 45.100 0.139 0.000 0.914 331 G HN -0.075 nan 8.290 nan 0.000 0.638 332 E N -0.638 119.485 120.200 -0.130 0.000 2.242 332 E HA 0.676 5.024 4.350 -0.004 0.000 0.275 332 E C -1.171 175.214 176.600 -0.357 0.000 1.002 332 E CA -0.356 56.029 56.400 -0.026 0.000 0.841 332 E CB 1.653 31.342 29.700 -0.017 0.000 1.109 332 E HN 0.283 nan 8.360 nan 0.000 0.394 333 F N 1.298 121.279 119.950 0.052 0.000 2.581 333 F HA 0.392 4.916 4.527 -0.005 0.000 0.311 333 F C -0.229 175.500 175.800 -0.118 0.000 1.113 333 F CA -0.757 57.243 58.000 0.001 0.000 0.935 333 F CB 1.251 40.291 39.000 0.067 0.000 1.232 333 F HN 0.230 nan 8.300 nan 0.000 0.445 334 I N 5.043 125.618 120.570 0.009 0.000 2.301 334 I HA 0.355 4.523 4.170 -0.004 0.000 0.292 334 I C -0.087 175.938 176.117 -0.153 0.000 1.046 334 I CA -0.560 60.702 61.300 -0.064 0.000 1.282 334 I CB 0.388 38.358 38.000 -0.050 0.000 1.409 334 I HN 0.472 nan 8.210 nan 0.000 0.484 335 R N 6.693 127.049 120.500 -0.240 0.000 2.691 335 R HA 0.403 4.740 4.340 -0.004 0.000 0.259 335 R C -1.774 174.419 176.300 -0.178 0.000 1.048 335 R CA -2.030 53.881 56.100 -0.315 0.000 1.086 335 R CB 0.029 30.035 30.300 -0.491 0.000 1.166 335 R HN 0.193 nan 8.270 nan 0.000 0.526 336 P HA -0.084 nan 4.420 nan 0.000 0.218 336 P C 0.362 177.614 177.300 -0.079 0.000 1.146 336 P CA 1.295 64.341 63.100 -0.090 0.000 0.813 336 P CB 0.275 31.932 31.700 -0.072 0.000 0.778 337 N N -1.220 117.424 118.700 -0.094 0.000 2.203 337 N HA 0.247 4.985 4.740 -0.004 0.000 0.207 337 N C 0.768 176.236 175.510 -0.070 0.000 1.130 337 N CA 0.540 53.550 53.050 -0.067 0.000 0.861 337 N CB 1.033 39.490 38.487 -0.050 0.000 1.005 337 N HN 0.116 nan 8.380 nan 0.000 0.507 338 G N -0.195 108.551 108.800 -0.090 0.000 2.336 338 G HA2 0.052 4.009 3.960 -0.004 0.000 0.300 338 G HA3 0.052 4.009 3.960 -0.004 0.000 0.300 338 G C -1.700 173.147 174.900 -0.089 0.000 1.375 338 G CA -0.871 44.183 45.100 -0.077 0.000 0.885 338 G HN -0.021 nan 8.290 nan 0.000 0.599 339 K N -0.252 120.111 120.400 -0.062 0.000 2.183 339 K HA 0.710 5.027 4.320 -0.004 0.000 0.274 339 K C -0.044 176.536 176.600 -0.033 0.000 1.009 339 K CA -0.605 55.654 56.287 -0.046 0.000 0.888 339 K CB 1.603 34.083 32.500 -0.033 0.000 1.078 339 K HN 1.132 nan 8.250 nan 0.000 0.459 340 V N 0.675 120.594 119.914 0.009 0.000 3.049 340 V HA 0.620 4.738 4.120 -0.004 0.000 0.309 340 V C -1.141 175.031 176.094 0.130 0.000 1.148 340 V CA -1.222 61.099 62.300 0.035 0.000 0.990 340 V CB 1.930 33.775 31.823 0.037 0.000 1.039 340 V HN 0.717 nan 8.190 nan 0.000 0.430 341 R N 1.858 122.416 120.500 0.097 0.000 2.407 341 R HA 0.787 5.124 4.340 -0.004 0.000 0.303 341 R C -1.046 175.398 176.300 0.240 0.000 0.981 341 R CA -0.571 55.636 56.100 0.179 0.000 0.905 341 R CB 1.688 32.053 30.300 0.108 0.000 1.099 341 R HN 0.865 nan 8.270 nan 0.000 0.459 342 L N 4.204 125.630 121.223 0.338 0.000 2.319 342 L HA 0.538 4.876 4.340 -0.004 0.000 0.281 342 L C -1.445 175.570 176.870 0.242 0.000 1.005 342 L CA -0.455 54.546 54.840 0.269 0.000 0.828 342 L CB 1.715 43.923 42.059 0.249 0.000 1.227 342 L HN 0.351 nan 8.230 nan 0.000 0.415 343 V N 3.390 123.435 119.914 0.218 0.000 2.769 343 V HA 0.519 4.637 4.120 -0.004 0.000 0.312 343 V C -0.923 175.265 176.094 0.157 0.000 1.061 343 V CA -0.670 61.771 62.300 0.235 0.000 0.931 343 V CB 1.989 34.023 31.823 0.353 0.000 1.010 343 V HN 0.658 nan 8.190 nan 0.000 0.433 344 D N 2.146 122.616 120.400 0.117 0.000 2.303 344 D HA 0.536 5.173 4.640 -0.004 0.000 0.236 344 D C -1.163 175.150 176.300 0.023 0.000 1.068 344 D CA -0.018 54.018 54.000 0.060 0.000 0.830 344 D CB 1.699 42.526 40.800 0.045 0.000 1.109 344 D HN 0.734 nan 8.370 nan 0.000 0.496 345 D N 1.873 122.284 120.400 0.018 0.000 2.879 345 D HA 0.142 4.780 4.640 -0.004 0.000 0.236 345 D C -0.352 175.968 176.300 0.035 0.000 1.171 345 D CA -0.539 53.435 54.000 -0.042 0.000 0.868 345 D CB 0.917 41.675 40.800 -0.070 0.000 1.598 345 D HN 0.215 nan 8.370 nan 0.000 0.497 346 Y N 2.278 122.506 120.300 -0.121 0.000 2.511 346 Y HA 0.305 4.852 4.550 -0.004 0.000 0.279 346 Y C 1.226 177.167 175.900 0.069 0.000 1.157 346 Y CA 0.305 58.381 58.100 -0.041 0.000 1.300 346 Y CB 0.251 38.675 38.460 -0.060 0.000 1.052 346 Y HN 0.513 nan 8.280 nan 0.000 0.529 347 G N 1.061 109.905 108.800 0.073 0.000 2.192 347 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.258 347 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.258 347 G C 0.425 175.415 174.900 0.149 0.000 1.185 347 G CA 0.342 45.466 45.100 0.039 0.000 0.976 347 G HN 0.704 nan 8.290 nan 0.000 0.446 348 H N 1.486 120.605 119.070 0.082 0.000 3.058 348 H HA 0.178 4.732 4.556 -0.004 0.000 0.266 348 H C -0.140 175.447 175.328 0.433 0.000 1.135 348 H CA -0.387 55.790 56.048 0.214 0.000 1.174 348 H CB 0.285 30.006 29.762 -0.068 0.000 1.581 348 H HN 0.588 nan 8.280 nan 0.000 0.553 349 H N 2.001 121.068 119.070 -0.006 0.000 2.492 349 H HA 0.221 4.775 4.556 -0.004 0.000 0.345 349 H C -2.120 173.146 175.328 -0.103 0.000 1.136 349 H CA -1.988 54.075 56.048 0.025 0.000 1.202 349 H CB 2.801 32.492 29.762 -0.117 0.000 1.524 349 H HN -0.146 nan 8.280 nan 0.000 0.506 350 P HA -0.163 nan 4.420 nan 0.000 0.218 350 P C 1.149 178.425 177.300 -0.039 0.000 1.150 350 P CA 1.928 64.765 63.100 -0.438 0.000 0.841 350 P CB 0.312 31.542 31.700 -0.783 0.000 0.784 351 T N -0.959 113.783 114.554 0.314 0.000 2.737 351 T HA -0.123 4.225 4.350 -0.004 0.000 0.265 351 T C 1.592 176.321 174.700 0.048 0.000 1.038 351 T CA 1.378 63.550 62.100 0.120 0.000 1.144 351 T CB -0.585 68.319 68.868 0.059 0.000 0.866 351 T HN 0.317 nan 8.240 nan 0.000 0.434 352 E N 0.652 120.878 120.200 0.044 0.000 2.047 352 E HA -0.065 4.282 4.350 -0.004 0.000 0.191 352 E C 2.381 179.006 176.600 0.041 0.000 0.987 352 E CA 0.816 57.221 56.400 0.008 0.000 0.799 352 E CB -0.366 29.306 29.700 -0.048 0.000 0.752 352 E HN 0.178 nan 8.360 nan 0.000 0.449 353 V N 1.253 121.196 119.914 0.049 0.000 2.278 353 V HA -0.304 3.814 4.120 -0.004 0.000 0.251 353 V C 2.357 178.466 176.094 0.026 0.000 1.062 353 V CA 2.111 64.431 62.300 0.033 0.000 1.038 353 V CB -1.312 30.490 31.823 -0.034 0.000 0.646 353 V HN 0.474 nan 8.190 nan 0.000 0.447 354 G N 0.477 109.282 108.800 0.009 0.000 2.446 354 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 354 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 354 G C 1.762 176.701 174.900 0.065 0.000 1.168 354 G CA 1.729 46.841 45.100 0.020 0.000 0.771 354 G HN 0.654 nan 8.290 nan 0.000 0.551 355 V N -1.430 118.532 119.914 0.079 0.000 2.490 355 V HA -0.125 3.993 4.120 -0.004 0.000 0.250 355 V C 2.569 178.793 176.094 0.216 0.000 1.061 355 V CA 2.709 65.084 62.300 0.126 0.000 1.064 355 V CB -1.289 30.609 31.823 0.125 0.000 0.670 355 V HN 0.255 nan 8.190 nan 0.000 0.461 356 T N 0.878 115.573 114.554 0.235 0.000 2.777 356 T HA 0.052 4.400 4.350 -0.004 0.000 0.266 356 T C 1.830 176.712 174.700 0.304 0.000 1.040 356 T CA 2.129 64.445 62.100 0.361 0.000 1.141 356 T CB -0.347 68.672 68.868 0.252 0.000 0.868 356 T HN 0.502 nan 8.240 nan 0.000 0.444 357 I N 0.567 121.255 120.570 0.197 0.000 2.202 357 I HA -0.125 4.042 4.170 -0.004 0.000 0.242 357 I C 2.598 178.820 176.117 0.175 0.000 1.091 357 I CA 1.186 62.593 61.300 0.178 0.000 1.368 357 I CB -0.272 37.792 38.000 0.106 0.000 1.058 357 I HN 0.138 nan 8.210 nan 0.000 0.410 358 K N 0.978 121.461 120.400 0.138 0.000 2.152 358 K HA -0.207 4.111 4.320 -0.004 0.000 0.206 358 K C 2.114 178.805 176.600 0.152 0.000 1.048 358 K CA 1.431 57.790 56.287 0.119 0.000 0.933 358 K CB -0.067 32.485 32.500 0.087 0.000 0.721 358 K HN 0.348 nan 8.250 nan 0.000 0.447 359 A N 0.650 123.594 122.820 0.207 0.000 1.897 359 A HA -0.039 4.279 4.320 -0.004 0.000 0.215 359 A C 2.257 179.988 177.584 0.245 0.000 1.181 359 A CA 1.594 53.752 52.037 0.202 0.000 0.620 359 A CB -0.619 18.484 19.000 0.171 0.000 0.821 359 A HN 0.397 nan 8.150 nan 0.000 0.443 360 A N -0.343 122.716 122.820 0.398 0.000 1.898 360 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 360 A C 2.237 180.001 177.584 0.301 0.000 1.181 360 A CA 1.303 53.593 52.037 0.422 0.000 0.620 360 A CB -0.451 18.857 19.000 0.513 0.000 0.819 360 A HN 0.386 nan 8.150 nan 0.000 0.442 361 R N 0.092 120.722 120.500 0.217 0.000 2.113 361 R HA -0.190 4.148 4.340 -0.004 0.000 0.231 361 R C 1.899 178.279 176.300 0.133 0.000 1.129 361 R CA 1.973 58.171 56.100 0.163 0.000 0.915 361 R CB -1.180 29.186 30.300 0.110 0.000 0.837 361 R HN 0.744 nan 8.270 nan 0.000 0.430 362 E N -0.336 119.914 120.200 0.084 0.000 2.233 362 E HA -0.180 4.168 4.350 -0.004 0.000 0.199 362 E C 1.954 178.525 176.600 -0.049 0.000 1.004 362 E CA 1.089 57.507 56.400 0.029 0.000 0.819 362 E CB -0.380 29.340 29.700 0.034 0.000 0.738 362 E HN 0.566 nan 8.360 nan 0.000 0.478 363 G N 0.159 108.906 108.800 -0.089 0.000 2.469 363 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.220 363 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.220 363 G C 0.964 175.502 174.900 -0.603 0.000 1.136 363 G CA 0.961 45.773 45.100 -0.479 0.000 0.759 363 G HN 0.283 nan 8.290 nan 0.000 0.562 364 W N -2.155 119.076 121.300 -0.116 0.000 4.366 364 W HA 0.333 4.989 4.660 -0.006 0.000 0.201 364 W C 1.848 178.332 176.519 -0.059 0.000 0.994 364 W CA 0.550 57.841 57.345 -0.089 0.000 2.324 364 W CB -0.079 29.332 29.460 -0.081 0.000 1.011 364 W HN 0.434 nan 8.180 nan 0.000 0.846 365 G N 0.735 109.676 108.800 0.235 0.000 2.284 365 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.201 365 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.201 365 G C 0.386 175.338 174.900 0.088 0.000 0.998 365 G CA 0.756 45.924 45.100 0.114 0.000 0.651 365 G HN 0.327 nan 8.290 nan 0.000 0.489 366 D N 0.055 120.514 120.400 0.099 0.000 2.399 366 D HA 0.167 4.805 4.640 -0.004 0.000 0.269 366 D C 0.758 177.064 176.300 0.010 0.000 1.105 366 D CA 0.150 54.177 54.000 0.045 0.000 0.844 366 D CB -0.096 40.724 40.800 0.034 0.000 1.372 366 D HN 0.308 nan 8.370 nan 0.000 0.517 367 K N 1.187 121.579 120.400 -0.013 0.000 2.559 367 K HA -0.017 4.301 4.320 -0.004 0.000 0.279 367 K C 0.378 176.921 176.600 -0.095 0.000 0.967 367 K CA 0.163 56.363 56.287 -0.144 0.000 1.000 367 K CB 0.690 32.936 32.500 -0.424 0.000 0.890 367 K HN 0.006 nan 8.250 nan 0.000 0.501 368 R N 3.638 124.075 120.500 -0.104 0.000 2.312 368 R HA 0.256 4.593 4.340 -0.004 0.000 0.311 368 R C -0.685 175.574 176.300 -0.067 0.000 1.004 368 R CA -0.448 55.617 56.100 -0.059 0.000 0.902 368 R CB 0.540 30.812 30.300 -0.046 0.000 1.073 368 R HN 0.520 nan 8.270 nan 0.000 0.457 369 I N 5.318 125.873 120.570 -0.024 0.000 2.304 369 I HA 0.192 4.360 4.170 -0.004 0.000 0.291 369 I C -0.528 175.599 176.117 0.017 0.000 1.018 369 I CA -0.755 60.544 61.300 -0.002 0.000 1.260 369 I CB 1.621 39.645 38.000 0.041 0.000 1.390 369 I HN 0.289 nan 8.210 nan 0.000 0.475 370 V N 7.691 127.618 119.914 0.022 0.000 2.384 370 V HA 0.442 4.560 4.120 -0.004 0.000 0.287 370 V C -0.060 176.071 176.094 0.061 0.000 1.020 370 V CA -0.535 61.787 62.300 0.037 0.000 0.850 370 V CB 1.674 33.519 31.823 0.037 0.000 0.987 370 V HN 0.734 nan 8.190 nan 0.000 0.436 371 M N 6.372 126.014 119.600 0.069 0.000 2.535 371 M HA 0.692 5.170 4.480 -0.004 0.000 0.314 371 M C -1.701 174.660 176.300 0.100 0.000 1.153 371 M CA -0.438 54.919 55.300 0.095 0.000 0.924 371 M CB 2.045 34.700 32.600 0.092 0.000 1.710 371 M HN 0.513 nan 8.290 nan 0.000 0.451 372 I N 4.440 125.078 120.570 0.114 0.000 2.382 372 I HA 0.359 4.527 4.170 -0.004 0.000 0.285 372 I C -1.515 174.696 176.117 0.157 0.000 1.007 372 I CA -0.486 60.873 61.300 0.099 0.000 1.142 372 I CB 1.157 39.183 38.000 0.042 0.000 1.289 372 I HN 0.610 nan 8.210 nan 0.000 0.453 373 F N 6.097 126.032 119.950 -0.025 0.000 2.443 373 F HA 0.415 4.940 4.527 -0.004 0.000 0.335 373 F C -0.049 175.710 175.800 -0.069 0.000 1.104 373 F CA -0.498 57.477 58.000 -0.041 0.000 1.013 373 F CB 1.628 40.604 39.000 -0.039 0.000 1.136 373 F HN 0.413 nan 8.300 nan 0.000 0.470 374 Q N 7.981 127.177 119.800 -1.007 0.000 2.363 374 Q HA 0.443 4.781 4.340 -0.004 0.000 0.265 374 Q C -2.771 172.570 176.000 -1.099 0.000 1.032 374 Q CA -2.313 53.037 55.803 -0.755 0.000 0.746 374 Q CB 1.697 30.186 28.738 -0.415 0.000 1.237 374 Q HN 0.317 nan 8.270 nan 0.000 0.475 375 P HA -0.063 nan 4.420 nan 0.000 0.265 375 P C -1.280 175.822 177.300 -0.331 0.000 1.193 375 P CA 0.335 63.090 63.100 -0.576 0.000 0.765 375 P CB 0.353 31.823 31.700 -0.383 0.000 0.823 376 H N 5.465 124.350 119.070 -0.308 0.000 2.556 376 H HA 0.382 4.936 4.556 -0.004 0.000 0.310 376 H C -0.074 175.173 175.328 -0.135 0.000 1.057 376 H CA -0.447 55.477 56.048 -0.208 0.000 1.264 376 H CB 0.235 29.831 29.762 -0.277 0.000 1.404 376 H HN 0.449 nan 8.280 nan 0.000 0.462 377 R N 3.020 123.288 120.500 -0.387 0.000 0.913 377 R HA -0.199 4.139 4.340 -0.004 0.000 0.433 377 R C -0.562 175.606 176.300 -0.220 0.000 1.364 377 R CA 0.120 56.038 56.100 -0.302 0.000 1.039 377 R CB -0.760 29.462 30.300 -0.130 0.000 3.164 377 R HN 0.645 nan 8.270 nan 0.000 0.522 378 Y N 0.788 121.062 120.300 -0.044 0.000 2.231 378 Y HA -0.146 4.402 4.550 -0.004 0.000 0.294 378 Y C 2.419 178.343 175.900 0.040 0.000 1.120 378 Y CA 1.642 59.739 58.100 -0.006 0.000 1.141 378 Y CB -0.055 38.394 38.460 -0.019 0.000 1.022 378 Y HN 0.707 nan 8.280 nan 0.000 0.523 379 S N 0.514 116.328 115.700 0.190 0.000 2.368 379 S HA -0.348 4.119 4.470 -0.004 0.000 0.226 379 S C 2.038 176.739 174.600 0.167 0.000 1.044 379 S CA 1.830 60.120 58.200 0.150 0.000 1.062 379 S CB -0.695 62.577 63.200 0.119 0.000 0.931 379 S HN 0.419 nan 8.310 nan 0.000 0.440 380 R N 0.964 121.567 120.500 0.171 0.000 2.096 380 R HA -0.064 4.274 4.340 -0.004 0.000 0.235 380 R C 2.126 178.608 176.300 0.303 0.000 1.127 380 R CA 1.733 57.976 56.100 0.237 0.000 0.968 380 R CB -0.589 29.882 30.300 0.285 0.000 0.861 380 R HN 0.457 nan 8.270 nan 0.000 0.440 381 T N 0.306 114.990 114.554 0.218 0.000 2.942 381 T HA -0.067 4.280 4.350 -0.004 0.000 0.265 381 T C 1.628 176.542 174.700 0.356 0.000 1.062 381 T CA 1.032 63.254 62.100 0.202 0.000 1.139 381 T CB -0.110 68.793 68.868 0.057 0.000 0.883 381 T HN 0.319 nan 8.240 nan 0.000 0.468 382 R N 1.306 121.978 120.500 0.287 0.000 2.062 382 R HA -0.115 4.223 4.340 -0.004 0.000 0.231 382 R C 1.609 178.055 176.300 0.243 0.000 1.136 382 R CA 1.842 58.098 56.100 0.260 0.000 0.948 382 R CB -0.329 30.069 30.300 0.163 0.000 0.845 382 R HN 0.175 nan 8.270 nan 0.000 0.430 383 D N 0.538 121.060 120.400 0.203 0.000 2.182 383 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 383 D C 1.303 177.698 176.300 0.159 0.000 0.986 383 D CA 1.196 55.290 54.000 0.158 0.000 0.847 383 D CB 0.130 41.011 40.800 0.134 0.000 0.942 383 D HN 0.346 nan 8.370 nan 0.000 0.467 384 L N -0.939 120.416 121.223 0.220 0.000 3.229 384 L HA 0.221 4.559 4.340 -0.004 0.000 0.286 384 L C 1.286 178.297 176.870 0.236 0.000 1.239 384 L CA -0.425 54.473 54.840 0.097 0.000 1.035 384 L CB 0.178 42.138 42.059 -0.165 0.000 1.408 384 L HN -0.167 nan 8.230 nan 0.000 0.593 385 F N 2.209 122.298 119.950 0.232 0.000 2.037 385 F HA -0.411 4.114 4.527 -0.003 0.000 0.296 385 F C 2.218 178.105 175.800 0.145 0.000 1.132 385 F CA 2.565 60.707 58.000 0.236 0.000 1.211 385 F CB 0.092 39.175 39.000 0.139 0.000 0.951 385 F HN 0.289 nan 8.300 nan 0.000 0.503 386 D N -0.107 120.546 120.400 0.423 0.000 2.133 386 D HA -0.219 4.419 4.640 -0.004 0.000 0.195 386 D C 1.774 178.112 176.300 0.062 0.000 0.997 386 D CA 1.784 55.934 54.000 0.251 0.000 0.840 386 D CB -0.687 40.218 40.800 0.174 0.000 0.947 386 D HN 0.405 nan 8.370 nan 0.000 0.452 387 D N 0.337 120.723 120.400 -0.023 0.000 2.104 387 D HA -0.141 4.497 4.640 -0.004 0.000 0.194 387 D C 2.007 178.161 176.300 -0.244 0.000 0.994 387 D CA 0.626 54.521 54.000 -0.175 0.000 0.830 387 D CB -0.575 40.042 40.800 -0.305 0.000 0.959 387 D HN 0.188 nan 8.370 nan 0.000 0.452 388 F N 0.855 120.717 119.950 -0.147 0.000 2.065 388 F HA -0.210 4.314 4.527 -0.004 0.000 0.298 388 F C 2.637 178.305 175.800 -0.219 0.000 1.112 388 F CA 0.678 58.550 58.000 -0.213 0.000 1.212 388 F CB -1.067 37.792 39.000 -0.235 0.000 0.975 388 F HN -0.157 nan 8.300 nan 0.000 0.476 389 V N -0.143 119.742 119.914 -0.049 0.000 2.278 389 V HA -0.360 3.758 4.120 -0.004 0.000 0.251 389 V C 2.463 178.534 176.094 -0.038 0.000 1.062 389 V CA 1.963 64.225 62.300 -0.063 0.000 1.038 389 V CB -0.763 31.047 31.823 -0.021 0.000 0.646 389 V HN 0.370 nan 8.190 nan 0.000 0.447 390 Q N -0.617 119.161 119.800 -0.037 0.000 1.967 390 Q HA -0.169 4.168 4.340 -0.004 0.000 0.202 390 Q C 2.450 178.417 176.000 -0.054 0.000 0.985 390 Q CA 1.941 57.721 55.803 -0.038 0.000 0.839 390 Q CB -1.105 27.608 28.738 -0.041 0.000 0.906 390 Q HN 0.527 nan 8.270 nan 0.000 0.423 391 V N 1.385 121.248 119.914 -0.084 0.000 2.252 391 V HA -0.252 3.865 4.120 -0.004 0.000 0.249 391 V C 2.293 178.334 176.094 -0.087 0.000 1.056 391 V CA 1.685 63.932 62.300 -0.089 0.000 1.022 391 V CB -0.456 31.288 31.823 -0.132 0.000 0.641 391 V HN 0.329 nan 8.190 nan 0.000 0.445 392 L N 0.009 121.167 121.223 -0.109 0.000 2.549 392 L HA -0.029 4.309 4.340 -0.004 0.000 0.229 392 L C 1.927 178.758 176.870 -0.065 0.000 1.158 392 L CA 1.085 55.849 54.840 -0.126 0.000 0.842 392 L CB -0.396 41.564 42.059 -0.165 0.000 0.952 392 L HN 0.278 nan 8.230 nan 0.000 0.452 393 S N -0.889 114.784 115.700 -0.045 0.000 2.660 393 S HA 0.045 4.512 4.470 -0.004 0.000 0.227 393 S C 1.293 175.884 174.600 -0.015 0.000 0.948 393 S CA 0.038 58.224 58.200 -0.023 0.000 0.948 393 S CB 0.107 63.298 63.200 -0.014 0.000 0.779 393 S HN 0.437 nan 8.310 nan 0.000 0.487 394 Q N 1.010 120.799 119.800 -0.019 0.000 2.247 394 Q HA 0.162 4.500 4.340 -0.004 0.000 0.204 394 Q C 0.608 176.612 176.000 0.008 0.000 0.872 394 Q CA -0.136 55.664 55.803 -0.005 0.000 0.951 394 Q CB 0.490 29.225 28.738 -0.005 0.000 1.099 394 Q HN 0.561 nan 8.270 nan 0.000 0.501 395 V N -3.677 116.240 119.914 0.005 0.000 3.369 395 V HA 0.364 4.482 4.120 -0.004 0.000 0.301 395 V C 0.286 176.389 176.094 0.015 0.000 1.184 395 V CA -0.634 61.676 62.300 0.018 0.000 1.013 395 V CB 1.317 33.152 31.823 0.020 0.000 1.230 395 V HN -0.099 nan 8.190 nan 0.000 0.464 396 D N 0.323 120.734 120.400 0.017 0.000 2.394 396 D HA 0.423 5.061 4.640 -0.004 0.000 0.226 396 D C 0.595 176.902 176.300 0.012 0.000 0.990 396 D CA 1.404 55.411 54.000 0.012 0.000 0.902 396 D CB 1.085 41.889 40.800 0.008 0.000 1.038 396 D HN 0.880 nan 8.370 nan 0.000 0.499 397 A N 0.765 123.595 122.820 0.017 0.000 2.422 397 A HA 0.605 4.923 4.320 -0.004 0.000 0.302 397 A C -1.687 175.913 177.584 0.028 0.000 1.041 397 A CA -0.540 51.510 52.037 0.020 0.000 0.708 397 A CB 1.857 20.870 19.000 0.021 0.000 1.257 397 A HN 0.081 nan 8.150 nan 0.000 0.414 398 L N 2.678 123.918 121.223 0.029 0.000 2.409 398 L HA 0.750 5.088 4.340 -0.004 0.000 0.272 398 L C -1.465 175.432 176.870 0.044 0.000 0.980 398 L CA -0.241 54.622 54.840 0.039 0.000 0.826 398 L CB 1.350 43.427 42.059 0.029 0.000 1.268 398 L HN 0.613 nan 8.230 nan 0.000 0.407 399 I N 5.660 126.263 120.570 0.055 0.000 2.354 399 I HA 0.400 4.567 4.170 -0.004 0.000 0.292 399 I C -0.351 175.801 176.117 0.059 0.000 0.989 399 I CA -0.498 60.830 61.300 0.047 0.000 1.188 399 I CB 1.644 39.667 38.000 0.039 0.000 1.342 399 I HN 0.497 nan 8.210 nan 0.000 0.457 400 M N 6.862 126.490 119.600 0.047 0.000 2.157 400 M HA 0.446 4.923 4.480 -0.004 0.000 0.354 400 M C -0.274 176.027 176.300 0.003 0.000 1.170 400 M CA -0.486 54.843 55.300 0.048 0.000 1.060 400 M CB 1.534 34.159 32.600 0.041 0.000 1.615 400 M HN 0.412 nan 8.290 nan 0.000 0.460 401 L N 1.520 122.721 121.223 -0.036 0.000 2.454 401 L HA 0.299 4.636 4.340 -0.004 0.000 0.256 401 L C 0.526 177.353 176.870 -0.072 0.000 1.136 401 L CA -0.704 54.099 54.840 -0.061 0.000 0.804 401 L CB 0.571 42.571 42.059 -0.098 0.000 1.181 401 L HN 0.537 nan 8.230 nan 0.000 0.469 402 D N 0.265 120.628 120.400 -0.062 0.000 2.362 402 D HA 0.121 4.759 4.640 -0.004 0.000 0.242 402 D C -0.155 176.072 176.300 -0.122 0.000 1.132 402 D CA -0.235 53.727 54.000 -0.063 0.000 0.907 402 D CB 1.508 42.284 40.800 -0.041 0.000 1.195 402 D HN -0.000 nan 8.370 nan 0.000 0.429 403 V N 2.084 121.894 119.914 -0.172 0.000 2.814 403 V HA -0.196 3.922 4.120 -0.004 0.000 0.307 403 V C 0.085 176.003 176.094 -0.293 0.000 1.089 403 V CA 0.468 62.580 62.300 -0.313 0.000 1.212 403 V CB -0.139 31.334 31.823 -0.584 0.000 0.912 403 V HN 0.393 nan 8.190 nan 0.000 0.497 404 Y N 4.584 124.657 120.300 -0.379 0.000 2.404 404 Y HA 0.473 5.021 4.550 -0.004 0.000 0.344 404 Y C 0.926 176.568 175.900 -0.430 0.000 0.995 404 Y CA -0.005 57.907 58.100 -0.314 0.000 1.201 404 Y CB 1.120 39.432 38.460 -0.247 0.000 1.151 404 Y HN 0.716 nan 8.280 nan 0.000 0.517 405 A N 5.364 127.774 122.820 -0.683 0.000 1.970 405 A HA 0.263 4.581 4.320 -0.004 0.000 0.216 405 A C 1.772 179.123 177.584 -0.389 0.000 1.170 405 A CA 0.822 52.573 52.037 -0.476 0.000 0.645 405 A CB -0.909 17.979 19.000 -0.187 0.000 0.816 405 A HN 1.742 nan 8.150 nan 0.000 0.447 406 A N -3.172 119.341 122.820 -0.511 0.000 2.861 406 A HA 0.091 4.409 4.320 -0.004 0.000 0.261 406 A C 1.999 179.506 177.584 -0.129 0.000 1.351 406 A CA 1.972 53.878 52.037 -0.219 0.000 0.904 406 A CB -1.720 17.125 19.000 -0.259 0.000 1.076 406 A HN 2.466 nan 8.150 nan 0.000 0.729 407 G N -2.321 106.401 108.800 -0.131 0.000 2.545 407 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.195 407 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.195 407 G C -0.188 174.697 174.900 -0.024 0.000 1.009 407 G CA 0.386 45.452 45.100 -0.058 0.000 0.703 407 G HN 1.054 nan 8.290 nan 0.000 0.479 408 E N 1.002 121.203 120.200 0.002 0.000 2.366 408 E HA 0.571 4.919 4.350 -0.004 0.000 0.266 408 E C 0.416 177.078 176.600 0.104 0.000 1.051 408 E CA 0.121 56.568 56.400 0.078 0.000 0.884 408 E CB 1.526 31.328 29.700 0.170 0.000 1.006 408 E HN 0.587 nan 8.360 nan 0.000 0.417 409 A N 3.792 126.619 122.820 0.011 0.000 2.304 409 A HA 0.445 4.763 4.320 -0.004 0.000 0.301 409 A C -2.240 175.156 177.584 -0.314 0.000 1.132 409 A CA -1.496 50.487 52.037 -0.090 0.000 0.819 409 A CB 0.110 19.058 19.000 -0.087 0.000 1.094 409 A HN 0.342 nan 8.150 nan 0.000 0.492 410 P HA 0.263 nan 4.420 nan 0.000 0.268 410 P C -0.861 176.024 177.300 -0.692 0.000 1.208 410 P CA 0.356 62.725 63.100 -1.218 0.000 0.777 410 P CB 0.374 31.682 31.700 -0.654 0.000 0.875 411 I N 1.545 121.720 120.570 -0.658 0.000 2.447 411 I HA 0.155 4.323 4.170 -0.004 0.000 0.287 411 I C -0.233 175.803 176.117 -0.135 0.000 1.023 411 I CA -1.244 59.907 61.300 -0.247 0.000 1.083 411 I CB 1.974 39.912 38.000 -0.104 0.000 1.245 411 I HN -0.021 nan 8.210 nan 0.000 0.434 412 V N 6.103 125.959 119.914 -0.098 0.000 2.509 412 V HA 0.115 4.233 4.120 -0.004 0.000 0.297 412 V C 1.249 177.329 176.094 -0.022 0.000 1.014 412 V CA 1.611 63.877 62.300 -0.056 0.000 1.127 412 V CB 0.353 32.145 31.823 -0.052 0.000 0.925 412 V HN 1.173 nan 8.190 nan 0.000 0.480 413 G N 4.338 113.147 108.800 0.014 0.000 2.132 413 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.234 413 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.234 413 G C 0.354 175.319 174.900 0.108 0.000 0.989 413 G CA 0.084 45.202 45.100 0.030 0.000 0.676 413 G HN 1.686 nan 8.290 nan 0.000 0.522 414 A N 0.123 123.048 122.820 0.174 0.000 2.705 414 A HA 0.610 4.928 4.320 -0.004 0.000 0.294 414 A C 0.389 178.163 177.584 0.318 0.000 1.039 414 A CA 0.738 52.959 52.037 0.306 0.000 1.005 414 A CB 0.264 19.417 19.000 0.255 0.000 1.192 414 A HN 0.669 nan 8.150 nan 0.000 0.513 415 D N -1.815 118.743 120.400 0.263 0.000 2.621 415 D HA 0.421 5.059 4.640 -0.004 0.000 0.255 415 D C 0.937 177.310 176.300 0.122 0.000 1.122 415 D CA -0.085 54.050 54.000 0.225 0.000 1.096 415 D CB 0.198 41.138 40.800 0.232 0.000 1.282 415 D HN -0.179 nan 8.370 nan 0.000 0.619 416 S N -0.753 114.983 115.700 0.061 0.000 2.382 416 S HA -0.131 4.337 4.470 -0.004 0.000 0.228 416 S C 1.554 176.183 174.600 0.048 0.000 1.027 416 S CA 0.955 59.169 58.200 0.023 0.000 0.991 416 S CB -0.242 62.953 63.200 -0.008 0.000 0.823 416 S HN 0.402 nan 8.310 nan 0.000 0.469 417 K N 2.012 122.451 120.400 0.065 0.000 2.097 417 K HA 0.110 4.427 4.320 -0.004 0.000 0.206 417 K C 2.171 178.828 176.600 0.094 0.000 1.049 417 K CA 1.107 57.432 56.287 0.064 0.000 0.933 417 K CB -1.268 31.266 32.500 0.056 0.000 0.717 417 K HN 0.289 nan 8.250 nan 0.000 0.442 418 S N 1.812 117.595 115.700 0.139 0.000 2.356 418 S HA -0.050 4.418 4.470 -0.004 0.000 0.223 418 S C 2.082 176.850 174.600 0.280 0.000 1.032 418 S CA 0.992 59.334 58.200 0.237 0.000 1.005 418 S CB -0.434 62.953 63.200 0.312 0.000 0.867 418 S HN 0.157 nan 8.310 nan 0.000 0.449 419 L N 0.742 122.032 121.223 0.112 0.000 2.042 419 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 419 L C 2.816 179.675 176.870 -0.017 0.000 1.076 419 L CA 1.180 55.945 54.840 -0.125 0.000 0.749 419 L CB -0.588 41.351 42.059 -0.200 0.000 0.893 419 L HN 0.514 nan 8.230 nan 0.000 0.432 420 C N 0.346 119.662 119.300 0.027 0.000 2.440 420 C HA -0.112 4.346 4.460 -0.004 0.000 0.278 420 C C 3.030 178.048 174.990 0.046 0.000 1.295 420 C CA 0.578 59.613 59.018 0.028 0.000 1.738 420 C CB -0.769 26.990 27.740 0.032 0.000 1.987 420 C HN 0.404 nan 8.230 nan 0.000 0.492 421 R N 0.605 121.150 120.500 0.076 0.000 2.092 421 R HA -0.051 4.287 4.340 -0.004 0.000 0.231 421 R C 2.386 178.742 176.300 0.092 0.000 1.119 421 R CA 1.628 57.775 56.100 0.078 0.000 0.970 421 R CB -0.717 29.637 30.300 0.089 0.000 0.864 421 R HN 0.509 nan 8.270 nan 0.000 0.440 422 S N 1.296 117.079 115.700 0.138 0.000 2.382 422 S HA -0.047 4.421 4.470 -0.004 0.000 0.228 422 S C 2.017 176.668 174.600 0.085 0.000 1.027 422 S CA 0.906 59.203 58.200 0.161 0.000 0.991 422 S CB -0.119 63.273 63.200 0.320 0.000 0.823 422 S HN 0.214 nan 8.310 nan 0.000 0.469 423 I N 1.036 121.631 120.570 0.041 0.000 2.315 423 I HA -0.147 4.021 4.170 -0.004 0.000 0.248 423 I C 2.688 178.820 176.117 0.025 0.000 1.117 423 I CA 0.982 62.292 61.300 0.017 0.000 1.404 423 I CB -0.210 37.786 38.000 -0.007 0.000 1.071 423 I HN 0.210 nan 8.210 nan 0.000 0.419 424 R N 1.136 121.655 120.500 0.032 0.000 2.081 424 R HA -0.181 4.157 4.340 -0.004 0.000 0.235 424 R C 2.071 178.390 176.300 0.031 0.000 1.131 424 R CA 1.758 57.875 56.100 0.029 0.000 0.960 424 R CB -0.162 30.156 30.300 0.030 0.000 0.856 424 R HN 0.274 nan 8.270 nan 0.000 0.436 425 N N 0.922 119.646 118.700 0.041 0.000 2.137 425 N HA -0.200 4.538 4.740 -0.004 0.000 0.190 425 N C 1.661 177.191 175.510 0.034 0.000 1.017 425 N CA 1.081 54.155 53.050 0.039 0.000 0.859 425 N CB -0.238 38.281 38.487 0.052 0.000 1.002 425 N HN 0.281 nan 8.380 nan 0.000 0.428 426 L N -0.349 120.894 121.223 0.034 0.000 2.141 426 L HA -0.073 4.265 4.340 -0.004 0.000 0.209 426 L C 1.107 177.988 176.870 0.019 0.000 1.094 426 L CA 1.085 55.941 54.840 0.026 0.000 0.763 426 L CB -0.514 41.558 42.059 0.022 0.000 0.908 426 L HN 0.393 nan 8.230 nan 0.000 0.437 427 G N -0.485 108.326 108.800 0.018 0.000 2.143 427 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.248 427 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.248 427 G C 0.929 175.835 174.900 0.011 0.000 0.991 427 G CA 0.768 45.877 45.100 0.015 0.000 0.689 427 G HN 0.391 nan 8.290 nan 0.000 0.522 428 K N -1.265 119.141 120.400 0.010 0.000 2.168 428 K HA 0.469 4.787 4.320 -0.004 0.000 0.201 428 K C 0.809 177.414 176.600 0.007 0.000 1.049 428 K CA 1.003 57.295 56.287 0.008 0.000 0.974 428 K CB 0.819 33.322 32.500 0.005 0.000 0.792 428 K HN 0.433 nan 8.250 nan 0.000 0.463 429 V N 1.851 121.769 119.914 0.007 0.000 2.789 429 V HA 0.229 4.346 4.120 -0.004 0.000 0.311 429 V C -2.050 174.051 176.094 0.011 0.000 1.073 429 V CA -0.912 61.393 62.300 0.009 0.000 0.921 429 V CB 2.093 33.920 31.823 0.007 0.000 1.009 429 V HN 0.072 nan 8.190 nan 0.000 0.426 430 D N 7.095 127.503 120.400 0.013 0.000 2.443 430 D HA 0.441 5.079 4.640 -0.004 0.000 0.221 430 D C -2.468 173.842 176.300 0.017 0.000 1.097 430 D CA -1.063 52.946 54.000 0.015 0.000 0.865 430 D CB 1.530 42.338 40.800 0.014 0.000 1.034 430 D HN 0.433 nan 8.370 nan 0.000 0.511 431 P HA 0.279 nan 4.420 nan 0.000 0.272 431 P C -0.081 177.233 177.300 0.022 0.000 1.230 431 P CA -0.325 62.787 63.100 0.021 0.000 0.788 431 P CB 1.149 32.861 31.700 0.021 0.000 0.949 432 I N 1.221 121.806 120.570 0.024 0.000 2.474 432 I HA 0.312 4.480 4.170 -0.004 0.000 0.294 432 I C -0.434 175.696 176.117 0.022 0.000 1.005 432 I CA -1.114 60.199 61.300 0.022 0.000 1.113 432 I CB 1.787 39.800 38.000 0.022 0.000 1.289 432 I HN 0.126 nan 8.210 nan 0.000 0.436 433 L N 7.793 129.028 121.223 0.019 0.000 2.287 433 L HA 0.521 4.858 4.340 -0.004 0.000 0.287 433 L C -0.795 176.081 176.870 0.010 0.000 1.022 433 L CA -0.298 54.551 54.840 0.016 0.000 0.814 433 L CB 1.467 43.537 42.059 0.017 0.000 1.217 433 L HN 0.330 nan 8.230 nan 0.000 0.420 434 V N 5.325 125.242 119.914 0.004 0.000 2.266 434 V HA 0.254 4.371 4.120 -0.004 0.000 0.271 434 V C 0.893 176.982 176.094 -0.008 0.000 1.032 434 V CA -0.060 62.240 62.300 -0.001 0.000 0.806 434 V CB 0.723 32.544 31.823 -0.002 0.000 1.052 434 V HN 0.968 nan 8.190 nan 0.000 0.449 435 S N 1.693 117.390 115.700 -0.005 0.000 2.522 435 S HA -0.023 4.445 4.470 -0.004 0.000 0.227 435 S C 0.744 175.337 174.600 -0.012 0.000 0.986 435 S CA 0.323 58.517 58.200 -0.009 0.000 0.929 435 S CB -0.049 63.148 63.200 -0.004 0.000 0.769 435 S HN 0.841 nan 8.310 nan 0.000 0.529 436 D N 1.955 122.348 120.400 -0.011 0.000 2.472 436 D HA 0.177 4.815 4.640 -0.004 0.000 0.234 436 D C 1.153 177.442 176.300 -0.018 0.000 1.088 436 D CA -0.290 53.702 54.000 -0.013 0.000 0.882 436 D CB 1.053 41.847 40.800 -0.009 0.000 1.037 436 D HN 0.098 nan 8.370 nan 0.000 0.520 437 T N 0.185 114.725 114.554 -0.024 0.000 2.946 437 T HA -0.211 4.137 4.350 -0.004 0.000 0.271 437 T C 1.786 176.465 174.700 -0.035 0.000 1.104 437 T CA 1.332 63.412 62.100 -0.034 0.000 1.114 437 T CB -0.388 68.455 68.868 -0.042 0.000 0.867 437 T HN 0.293 nan 8.240 nan 0.000 0.513 438 S N 2.029 117.713 115.700 -0.027 0.000 2.402 438 S HA -0.247 4.221 4.470 -0.004 0.000 0.233 438 S C 2.079 176.668 174.600 -0.019 0.000 1.030 438 S CA 1.058 59.243 58.200 -0.025 0.000 1.003 438 S CB -0.681 62.509 63.200 -0.016 0.000 0.813 438 S HN 0.686 nan 8.310 nan 0.000 0.477 439 Q N 0.220 120.013 119.800 -0.012 0.000 2.378 439 Q HA 0.134 4.471 4.340 -0.004 0.000 0.205 439 Q C 2.005 178.006 176.000 0.001 0.000 0.954 439 Q CA 0.533 56.336 55.803 -0.001 0.000 0.901 439 Q CB -0.398 28.341 28.738 0.001 0.000 0.981 439 Q HN 0.484 nan 8.270 nan 0.000 0.483 440 L N 1.049 122.263 121.223 -0.015 0.000 1.976 440 L HA -0.221 4.117 4.340 -0.004 0.000 0.223 440 L C 2.180 179.055 176.870 0.009 0.000 1.081 440 L CA 2.583 57.413 54.840 -0.016 0.000 0.784 440 L CB -1.214 40.813 42.059 -0.053 0.000 0.896 440 L HN 0.224 nan 8.230 nan 0.000 0.438 441 G N -1.350 107.445 108.800 -0.009 0.000 2.513 441 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.219 441 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.219 441 G C 1.297 176.283 174.900 0.142 0.000 1.160 441 G CA 1.051 46.198 45.100 0.079 0.000 0.767 441 G HN 0.525 nan 8.290 nan 0.000 0.571 442 D N 0.228 120.679 120.400 0.085 0.000 2.084 442 D HA -0.099 4.539 4.640 -0.004 0.000 0.194 442 D C 2.833 179.170 176.300 0.062 0.000 0.990 442 D CA 1.116 55.160 54.000 0.073 0.000 0.826 442 D CB -0.734 40.094 40.800 0.047 0.000 0.971 442 D HN 0.183 nan 8.370 nan 0.000 0.453 443 V N 1.687 121.629 119.914 0.047 0.000 2.317 443 V HA -0.252 3.865 4.120 -0.004 0.000 0.251 443 V C 2.720 178.849 176.094 0.057 0.000 1.065 443 V CA 1.250 63.575 62.300 0.042 0.000 1.049 443 V CB -0.533 31.309 31.823 0.031 0.000 0.651 443 V HN 0.228 nan 8.190 nan 0.000 0.450 444 L N -0.302 120.971 121.223 0.083 0.000 1.989 444 L HA -0.239 4.099 4.340 -0.004 0.000 0.211 444 L C 2.402 179.331 176.870 0.100 0.000 1.071 444 L CA 2.012 56.920 54.840 0.113 0.000 0.749 444 L CB -0.661 41.510 42.059 0.188 0.000 0.890 444 L HN 0.390 nan 8.230 nan 0.000 0.431 445 D N -0.760 119.706 120.400 0.110 0.000 2.309 445 D HA -0.167 4.470 4.640 -0.004 0.000 0.212 445 D C 2.148 178.461 176.300 0.021 0.000 0.968 445 D CA 0.790 54.819 54.000 0.048 0.000 0.882 445 D CB 0.125 40.950 40.800 0.041 0.000 0.918 445 D HN 0.400 nan 8.370 nan 0.000 0.503 446 Q N -0.207 119.612 119.800 0.031 0.000 2.354 446 Q HA 0.047 4.385 4.340 -0.004 0.000 0.203 446 Q C 2.161 178.169 176.000 0.014 0.000 0.933 446 Q CA 0.305 56.119 55.803 0.017 0.000 0.901 446 Q CB 0.531 29.281 28.738 0.020 0.000 1.007 446 Q HN 0.516 nan 8.270 nan 0.000 0.495 447 I N -3.392 117.191 120.570 0.022 0.000 3.928 447 I HA 0.278 4.446 4.170 -0.004 0.000 0.335 447 I C 0.695 176.819 176.117 0.011 0.000 1.325 447 I CA -0.233 61.078 61.300 0.017 0.000 1.107 447 I CB 0.306 38.320 38.000 0.023 0.000 1.014 447 I HN -0.177 nan 8.210 nan 0.000 0.400 448 I N 1.802 122.376 120.570 0.006 0.000 2.882 448 I HA 0.178 4.346 4.170 -0.004 0.000 0.286 448 I C 0.039 176.144 176.117 -0.020 0.000 1.139 448 I CA 0.357 61.654 61.300 -0.005 0.000 1.379 448 I CB 0.982 38.967 38.000 -0.024 0.000 1.410 448 I HN 0.381 nan 8.210 nan 0.000 0.594 449 Q N 2.788 122.572 119.800 -0.027 0.000 2.389 449 Q HA 0.195 4.533 4.340 -0.004 0.000 0.277 449 Q C -1.298 174.676 176.000 -0.043 0.000 1.082 449 Q CA -0.942 54.842 55.803 -0.032 0.000 0.810 449 Q CB 2.283 31.005 28.738 -0.026 0.000 1.374 449 Q HN 0.466 nan 8.270 nan 0.000 0.422 450 D N 0.305 120.679 120.400 -0.043 0.000 2.586 450 D HA 0.090 4.728 4.640 -0.004 0.000 0.234 450 D C 0.785 177.049 176.300 -0.059 0.000 1.132 450 D CA 2.432 56.403 54.000 -0.048 0.000 0.860 450 D CB 0.330 41.106 40.800 -0.040 0.000 1.159 450 D HN 0.747 nan 8.370 nan 0.000 0.490 451 G N 3.093 111.852 108.800 -0.068 0.000 2.160 451 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.244 451 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.244 451 G C -0.142 174.671 174.900 -0.145 0.000 1.022 451 G CA 0.016 45.055 45.100 -0.101 0.000 0.741 451 G HN 0.607 nan 8.290 nan 0.000 0.508 452 D N -0.393 119.942 120.400 -0.109 0.000 2.304 452 D HA 0.483 5.121 4.640 -0.004 0.000 0.250 452 D C 0.557 176.773 176.300 -0.140 0.000 1.107 452 D CA -0.336 53.600 54.000 -0.108 0.000 0.885 452 D CB 1.448 42.221 40.800 -0.045 0.000 1.192 452 D HN 0.270 nan 8.370 nan 0.000 0.436 453 L N 3.713 124.811 121.223 -0.208 0.000 2.290 453 L HA 0.400 4.738 4.340 -0.004 0.000 0.284 453 L C -0.741 176.117 176.870 -0.020 0.000 1.078 453 L CA -0.101 54.634 54.840 -0.176 0.000 0.815 453 L CB 0.445 42.330 42.059 -0.290 0.000 1.162 453 L HN 0.317 nan 8.230 nan 0.000 0.435 454 I N 6.666 127.273 120.570 0.061 0.000 2.355 454 I HA 0.260 4.428 4.170 -0.004 0.000 0.288 454 I C -0.660 175.532 176.117 0.125 0.000 0.999 454 I CA -0.487 60.872 61.300 0.097 0.000 1.163 454 I CB 1.283 39.361 38.000 0.130 0.000 1.316 454 I HN 0.468 nan 8.210 nan 0.000 0.454 455 L N 6.174 127.473 121.223 0.127 0.000 2.260 455 L HA 0.490 4.828 4.340 -0.004 0.000 0.289 455 L C 0.483 177.422 176.870 0.116 0.000 1.057 455 L CA -0.420 54.509 54.840 0.149 0.000 0.811 455 L CB 1.338 43.498 42.059 0.167 0.000 1.184 455 L HN 0.663 nan 8.230 nan 0.000 0.429 456 A N 4.198 127.073 122.820 0.091 0.000 2.316 456 A HA 0.474 4.792 4.320 -0.004 0.000 0.311 456 A C -0.374 177.248 177.584 0.063 0.000 1.339 456 A CA -0.339 51.728 52.037 0.050 0.000 0.960 456 A CB 0.645 19.648 19.000 0.004 0.000 1.152 456 A HN 0.651 nan 8.150 nan 0.000 0.547 457 Q N 2.000 121.866 119.800 0.111 0.000 2.322 457 Q HA 0.655 4.993 4.340 -0.004 0.000 0.265 457 Q C 0.106 176.123 176.000 0.027 0.000 0.985 457 Q CA 0.675 56.589 55.803 0.184 0.000 0.849 457 Q CB 1.530 30.512 28.738 0.406 0.000 1.274 457 Q HN 1.413 nan 8.270 nan 0.000 0.449 458 G N 1.371 110.124 108.800 -0.077 0.000 2.356 458 G HA2 0.443 4.401 3.960 -0.004 0.000 0.266 458 G HA3 0.443 4.401 3.960 -0.004 0.000 0.266 458 G C -1.388 173.241 174.900 -0.451 0.000 1.312 458 G CA -0.119 44.801 45.100 -0.300 0.000 0.922 458 G HN 0.940 nan 8.290 nan 0.000 0.480 459 A N -0.800 121.605 122.820 -0.692 0.000 2.524 459 A HA 0.753 5.071 4.320 -0.004 0.000 0.267 459 A C 0.930 178.040 177.584 -0.791 0.000 0.881 459 A CA 1.219 52.600 52.037 -1.093 0.000 1.077 459 A CB -0.048 17.848 19.000 -1.840 0.000 1.220 459 A HN 1.970 nan 8.150 nan 0.000 0.488 460 G N 0.298 108.693 108.800 -0.675 0.000 2.754 460 G HA2 0.336 4.294 3.960 -0.004 0.000 0.210 460 G HA3 0.336 4.294 3.960 -0.004 0.000 0.210 460 G C 0.961 175.403 174.900 -0.763 0.000 2.092 460 G CA 0.863 45.273 45.100 -1.151 0.000 0.766 460 G HN 0.756 nan 8.290 nan 0.000 0.745 461 S N 0.182 115.619 115.700 -0.438 0.000 2.575 461 S HA 0.207 4.675 4.470 -0.004 0.000 0.237 461 S C 1.710 176.229 174.600 -0.136 0.000 0.975 461 S CA 0.433 58.542 58.200 -0.152 0.000 0.960 461 S CB 0.817 64.044 63.200 0.046 0.000 0.822 461 S HN 0.449 nan 8.310 nan 0.000 0.472 462 V N 2.300 122.092 119.914 -0.203 0.000 2.407 462 V HA -0.147 3.971 4.120 -0.004 0.000 0.248 462 V C 2.446 178.476 176.094 -0.106 0.000 1.055 462 V CA 2.564 64.770 62.300 -0.156 0.000 1.049 462 V CB -0.389 31.311 31.823 -0.205 0.000 0.662 462 V HN 0.688 nan 8.190 nan 0.000 0.455 463 S N -0.405 115.241 115.700 -0.090 0.000 2.414 463 S HA -0.206 4.262 4.470 -0.004 0.000 0.227 463 S C 2.183 176.751 174.600 -0.054 0.000 1.022 463 S CA 1.561 59.732 58.200 -0.050 0.000 0.958 463 S CB -0.623 62.572 63.200 -0.008 0.000 0.797 463 S HN 0.779 nan 8.310 nan 0.000 0.493 464 K N 0.542 120.908 120.400 -0.057 0.000 2.103 464 K HA -0.049 4.269 4.320 -0.004 0.000 0.207 464 K C 1.996 178.557 176.600 -0.065 0.000 1.048 464 K CA 1.654 57.912 56.287 -0.049 0.000 0.930 464 K CB -0.314 32.166 32.500 -0.033 0.000 0.716 464 K HN 0.517 nan 8.250 nan 0.000 0.444 465 I N 1.209 121.732 120.570 -0.078 0.000 2.286 465 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 465 I C 2.527 178.563 176.117 -0.134 0.000 1.104 465 I CA 1.242 62.484 61.300 -0.097 0.000 1.397 465 I CB -0.181 37.762 38.000 -0.094 0.000 1.072 465 I HN 0.347 nan 8.210 nan 0.000 0.417 466 S N 1.319 116.944 115.700 -0.126 0.000 2.383 466 S HA -0.251 4.216 4.470 -0.004 0.000 0.227 466 S C 2.195 176.688 174.600 -0.179 0.000 1.026 466 S CA 1.125 59.227 58.200 -0.163 0.000 0.981 466 S CB -0.530 62.606 63.200 -0.107 0.000 0.818 466 S HN 0.457 nan 8.310 nan 0.000 0.472 467 R N 1.425 121.856 120.500 -0.114 0.000 2.120 467 R HA -0.007 4.331 4.340 -0.004 0.000 0.234 467 R C 2.321 178.546 176.300 -0.125 0.000 1.123 467 R CA 1.649 57.694 56.100 -0.092 0.000 0.975 467 R CB -1.168 29.105 30.300 -0.046 0.000 0.866 467 R HN 0.494 nan 8.270 nan 0.000 0.446 468 G N 0.927 109.643 108.800 -0.140 0.000 2.464 468 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.217 468 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.217 468 G C 1.268 176.027 174.900 -0.235 0.000 1.138 468 G CA 0.242 45.258 45.100 -0.140 0.000 0.793 468 G HN 0.276 nan 8.290 nan 0.000 0.539 469 L N 1.246 122.261 121.223 -0.347 0.000 2.093 469 L HA 0.244 4.582 4.340 -0.004 0.000 0.208 469 L C 3.013 179.404 176.870 -0.798 0.000 1.085 469 L CA 1.823 56.285 54.840 -0.630 0.000 0.755 469 L CB -0.515 41.125 42.059 -0.699 0.000 0.904 469 L HN 0.210 nan 8.230 nan 0.000 0.435 470 A N -1.171 121.328 122.820 -0.535 0.000 1.930 470 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 470 A C 2.194 179.698 177.584 -0.133 0.000 1.175 470 A CA 1.489 53.290 52.037 -0.394 0.000 0.627 470 A CB -0.492 18.444 19.000 -0.107 0.000 0.815 470 A HN 0.493 nan 8.150 nan 0.000 0.443 471 E N 0.122 120.258 120.200 -0.106 0.000 2.077 471 E HA -0.121 4.227 4.350 -0.004 0.000 0.193 471 E C 2.359 178.964 176.600 0.009 0.000 0.989 471 E CA 1.323 57.717 56.400 -0.010 0.000 0.800 471 E CB -0.224 29.466 29.700 -0.016 0.000 0.746 471 E HN 0.581 nan 8.360 nan 0.000 0.452 472 S N 0.328 115.987 115.700 -0.067 0.000 2.343 472 S HA -0.161 4.307 4.470 -0.004 0.000 0.219 472 S C 1.567 176.268 174.600 0.169 0.000 1.033 472 S CA 1.078 59.286 58.200 0.013 0.000 1.014 472 S CB -0.381 62.787 63.200 -0.054 0.000 0.915 472 S HN 0.363 nan 8.310 nan 0.000 0.435 473 W N 2.100 123.366 121.300 -0.058 0.000 2.321 473 W HA -0.066 4.593 4.660 -0.001 0.000 0.306 473 W C 2.261 178.856 176.519 0.126 0.000 1.217 473 W CA 0.524 57.859 57.345 -0.017 0.000 1.257 473 W CB -1.161 28.175 29.460 -0.206 0.000 1.145 473 W HN 0.342 nan 8.180 nan 0.000 0.509 474 K N -0.139 120.504 120.400 0.405 0.000 2.034 474 K HA -0.187 4.131 4.320 -0.004 0.000 0.214 474 K C 1.134 177.854 176.600 0.199 0.000 1.051 474 K CA 1.225 57.700 56.287 0.314 0.000 0.931 474 K CB -0.564 32.084 32.500 0.247 0.000 0.715 474 K HN 0.045 nan 8.250 nan 0.000 0.446 475 N N 0.000 118.793 118.700 0.154 0.000 1.763 475 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 475 N CA 0.000 53.117 53.050 0.112 0.000 0.885 475 N CB 0.000 38.540 38.487 0.088 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667