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 1rwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGLVPQGQTQ VLQGGNKVPV VNIADPNSGG VSHNKFQQFN VANPGVVFNN DATA SEQUENCE GLTDGVSRIG GALTKNPNLT RQASAILAEV TDTSPSRLAG TLEVYGKGAD DATA SEQUENCE LIIANPNGIS VNGLSTLNAS NLTLTTGRPS VNGGRIGLDV QQGTVTIERG DATA SEQUENCE GVNATGLGYF DVVARLVKLQ GAVSSKQGKP LADIAVVAGA NRYDHATRRA DATA SEQUENCE TPIAAGARGA AAGAYAIDGT AAGAMYGKHI TLVSSDSGLG VRQLGSLSSP DATA SEQUENCE SAITVSSQGE IALGDATVQR GPLSLKGAGV VSAGKLASGG GAVNVAG 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.970 176.000 -0.051 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 G N 0.756 109.526 108.800 -0.051 0.000 3.286 2 G HA2 0.777 4.736 3.960 -0.002 0.000 0.166 2 G HA3 0.777 4.736 3.960 -0.002 0.000 0.166 2 G C -1.302 173.530 174.900 -0.114 0.000 1.155 2 G CA -0.729 44.319 45.100 -0.086 0.000 0.871 2 G HN -0.012 nan 8.290 nan 0.000 0.637 3 L N 0.878 122.052 121.223 -0.082 0.000 2.342 3 L HA 0.546 4.884 4.340 -0.002 0.000 0.276 3 L C -1.034 175.916 176.870 0.135 0.000 0.997 3 L CA -0.670 54.151 54.840 -0.031 0.000 0.838 3 L CB 2.193 44.193 42.059 -0.099 0.000 1.224 3 L HN 0.095 nan 8.230 nan 0.000 0.416 4 V N 4.934 125.005 119.914 0.263 0.000 2.340 4 V HA 0.359 4.477 4.120 -0.002 0.000 0.277 4 V C -2.070 174.206 176.094 0.302 0.000 1.017 4 V CA -1.369 61.064 62.300 0.221 0.000 0.820 4 V CB 1.467 33.373 31.823 0.138 0.000 1.028 4 V HN 0.520 nan 8.190 nan 0.000 0.436 5 P HA 0.404 nan 4.420 nan 0.000 0.276 5 P C -0.961 176.254 177.300 -0.140 0.000 1.261 5 P CA -0.441 62.550 63.100 -0.181 0.000 0.800 5 P CB 1.365 32.939 31.700 -0.210 0.000 1.066 6 Q N -0.843 118.807 119.800 -0.250 0.000 2.433 6 Q HA 0.547 4.886 4.340 -0.002 0.000 0.279 6 Q C 0.437 176.342 176.000 -0.158 0.000 1.105 6 Q CA -0.589 55.127 55.803 -0.145 0.000 0.815 6 Q CB 1.938 30.614 28.738 -0.103 0.000 1.403 6 Q HN 0.799 nan 8.270 nan 0.000 0.435 7 G N 1.035 109.774 108.800 -0.103 0.000 2.550 7 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.277 7 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.277 7 G C 0.533 175.385 174.900 -0.079 0.000 1.190 7 G CA 0.757 45.802 45.100 -0.091 0.000 0.971 7 G HN 0.684 nan 8.290 nan 0.000 0.559 8 Q N 0.127 119.883 119.800 -0.073 0.000 2.378 8 Q HA 0.101 4.440 4.340 -0.002 0.000 0.205 8 Q C 1.098 177.069 176.000 -0.048 0.000 0.954 8 Q CA 1.210 56.985 55.803 -0.047 0.000 0.901 8 Q CB -0.244 28.475 28.738 -0.031 0.000 0.981 8 Q HN 0.663 nan 8.270 nan 0.000 0.483 9 T N 2.458 116.959 114.554 -0.088 0.000 2.908 9 T HA 0.034 4.382 4.350 -0.002 0.000 0.301 9 T C -0.362 174.299 174.700 -0.064 0.000 1.019 9 T CA 0.219 62.263 62.100 -0.093 0.000 1.152 9 T CB 0.695 69.415 68.868 -0.246 0.000 0.966 9 T HN 0.190 nan 8.240 nan 0.000 0.540 10 Q N 1.733 121.532 119.800 -0.003 0.000 2.387 10 Q HA 0.620 4.959 4.340 -0.002 0.000 0.273 10 Q C -0.949 175.086 176.000 0.059 0.000 1.089 10 Q CA -0.816 54.997 55.803 0.017 0.000 0.824 10 Q CB 2.635 31.383 28.738 0.017 0.000 1.367 10 Q HN 0.416 nan 8.270 nan 0.000 0.443 11 V N 2.509 122.460 119.914 0.061 0.000 2.444 11 V HA 0.388 4.507 4.120 -0.002 0.000 0.294 11 V C -0.361 175.750 176.094 0.030 0.000 1.022 11 V CA -0.643 61.699 62.300 0.069 0.000 0.850 11 V CB 1.605 33.490 31.823 0.104 0.000 0.992 11 V HN 0.550 nan 8.190 nan 0.000 0.426 12 L N 6.762 127.993 121.223 0.013 0.000 2.261 12 L HA 0.623 4.962 4.340 -0.002 0.000 0.289 12 L C 0.171 177.031 176.870 -0.017 0.000 1.059 12 L CA 0.042 54.880 54.840 -0.003 0.000 0.816 12 L CB 0.575 42.630 42.059 -0.007 0.000 1.191 12 L HN 0.832 nan 8.230 nan 0.000 0.431 13 Q N 2.619 122.410 119.800 -0.016 0.000 2.648 13 Q HA 0.856 5.195 4.340 -0.002 0.000 0.300 13 Q C -0.757 175.231 176.000 -0.020 0.000 0.954 13 Q CA -1.181 54.607 55.803 -0.025 0.000 0.757 13 Q CB 2.854 31.575 28.738 -0.029 0.000 1.482 13 Q HN 0.556 nan 8.270 nan 0.000 0.437 14 G N -0.672 108.114 108.800 -0.024 0.000 2.177 14 G HA2 0.463 4.422 3.960 -0.002 0.000 0.202 14 G HA3 0.463 4.422 3.960 -0.002 0.000 0.202 14 G C 0.321 175.207 174.900 -0.022 0.000 1.581 14 G CA 0.137 45.225 45.100 -0.020 0.000 0.983 14 G HN 1.502 nan 8.290 nan 0.000 0.689 15 G N 2.468 111.256 108.800 -0.021 0.000 2.634 15 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.318 15 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.318 15 G C 1.286 176.171 174.900 -0.025 0.000 1.207 15 G CA 1.048 46.135 45.100 -0.021 0.000 0.987 15 G HN 1.536 nan 8.290 nan 0.000 0.547 16 N N 1.732 120.418 118.700 -0.024 0.000 2.336 16 N HA 0.017 4.755 4.740 -0.002 0.000 0.189 16 N C 0.930 176.422 175.510 -0.031 0.000 1.113 16 N CA 0.833 53.867 53.050 -0.026 0.000 0.858 16 N CB -0.071 38.403 38.487 -0.022 0.000 0.970 16 N HN 0.676 nan 8.380 nan 0.000 0.471 17 K N 1.038 121.418 120.400 -0.032 0.000 2.448 17 K HA 0.047 4.366 4.320 -0.002 0.000 0.278 17 K C -0.415 176.158 176.600 -0.045 0.000 1.009 17 K CA -0.108 56.157 56.287 -0.037 0.000 0.995 17 K CB 0.784 33.263 32.500 -0.035 0.000 0.917 17 K HN -0.251 nan 8.250 nan 0.000 0.481 18 V N 7.711 127.595 119.914 -0.049 0.000 2.479 18 V HA 0.113 4.232 4.120 -0.002 0.000 0.281 18 V C -1.848 174.204 176.094 -0.070 0.000 1.031 18 V CA -1.452 60.813 62.300 -0.059 0.000 1.038 18 V CB 0.588 32.379 31.823 -0.054 0.000 0.981 18 V HN 0.877 nan 8.190 nan 0.000 0.478 19 P HA 0.150 nan 4.420 nan 0.000 0.268 19 P C -0.746 176.494 177.300 -0.101 0.000 1.205 19 P CA 0.030 63.076 63.100 -0.090 0.000 0.771 19 P CB 0.825 32.454 31.700 -0.118 0.000 0.858 20 V N 4.071 123.944 119.914 -0.069 0.000 2.409 20 V HA 0.166 4.285 4.120 -0.002 0.000 0.291 20 V C 0.216 176.299 176.094 -0.018 0.000 1.020 20 V CA -0.764 61.504 62.300 -0.053 0.000 0.848 20 V CB 2.081 33.884 31.823 -0.032 0.000 0.990 20 V HN 0.231 nan 8.190 nan 0.000 0.430 21 V N 4.969 124.870 119.914 -0.022 0.000 2.353 21 V HA 0.280 4.399 4.120 -0.002 0.000 0.264 21 V C 0.407 176.590 176.094 0.147 0.000 1.049 21 V CA -0.655 61.700 62.300 0.093 0.000 0.896 21 V CB 0.939 32.843 31.823 0.135 0.000 1.025 21 V HN 0.801 nan 8.190 nan 0.000 0.475 22 N N 5.837 124.610 118.700 0.120 0.000 2.549 22 N HA 0.214 4.953 4.740 -0.002 0.000 0.267 22 N C 0.210 175.796 175.510 0.126 0.000 1.182 22 N CA -0.106 53.013 53.050 0.115 0.000 1.019 22 N CB 0.317 38.848 38.487 0.073 0.000 1.380 22 N HN 0.795 nan 8.380 nan 0.000 0.505 23 I N -1.138 119.538 120.570 0.177 0.000 3.045 23 I HA 0.180 4.349 4.170 -0.002 0.000 0.288 23 I C 0.792 176.965 176.117 0.094 0.000 1.238 23 I CA -0.806 60.597 61.300 0.172 0.000 1.396 23 I CB 0.459 38.586 38.000 0.212 0.000 1.355 23 I HN 0.194 nan 8.210 nan 0.000 0.601 24 A N 3.258 126.117 122.820 0.066 0.000 2.445 24 A HA 0.061 4.380 4.320 -0.002 0.000 0.242 24 A C 0.051 177.660 177.584 0.041 0.000 1.075 24 A CA -0.207 51.851 52.037 0.035 0.000 0.777 24 A CB -0.009 18.999 19.000 0.013 0.000 1.013 24 A HN 0.863 nan 8.150 nan 0.000 0.493 25 D N 1.710 122.127 120.400 0.028 0.000 2.493 25 D HA 0.207 4.846 4.640 -0.002 0.000 0.240 25 D C -1.865 174.451 176.300 0.026 0.000 1.142 25 D CA -0.650 53.366 54.000 0.026 0.000 0.872 25 D CB 0.512 41.323 40.800 0.018 0.000 1.173 25 D HN 0.287 nan 8.370 nan 0.000 0.467 26 P HA 0.068 nan 4.420 nan 0.000 0.272 26 P C -0.285 177.025 177.300 0.018 0.000 1.230 26 P CA -0.528 62.585 63.100 0.022 0.000 0.788 26 P CB 0.503 32.212 31.700 0.013 0.000 0.949 27 N N -0.499 118.212 118.700 0.019 0.000 2.328 27 N HA -0.021 4.718 4.740 -0.002 0.000 0.277 27 N C 1.183 176.699 175.510 0.010 0.000 1.286 27 N CA -0.134 52.925 53.050 0.015 0.000 0.949 27 N CB -0.989 37.511 38.487 0.020 0.000 1.136 27 N HN 0.355 nan 8.380 nan 0.000 0.550 28 S N -3.214 112.491 115.700 0.008 0.000 2.442 28 S HA -0.017 4.452 4.470 -0.002 0.000 0.236 28 S C 1.633 176.235 174.600 0.004 0.000 1.007 28 S CA 0.637 58.840 58.200 0.005 0.000 0.965 28 S CB -1.162 62.041 63.200 0.005 0.000 0.773 28 S HN 0.802 nan 8.310 nan 0.000 0.504 29 G N -0.084 108.718 108.800 0.004 0.000 3.141 29 G HA2 0.452 4.411 3.960 -0.002 0.000 0.218 29 G HA3 0.452 4.411 3.960 -0.002 0.000 0.218 29 G C 0.996 175.897 174.900 0.001 0.000 1.170 29 G CA -0.038 45.063 45.100 0.002 0.000 0.769 29 G HN 1.330 nan 8.290 nan 0.000 0.546 30 G N -1.099 107.701 108.800 0.001 0.000 2.157 30 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.248 30 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.248 30 G C 0.181 175.075 174.900 -0.009 0.000 0.979 30 G CA 0.130 45.229 45.100 -0.002 0.000 0.650 30 G HN 0.688 nan 8.290 nan 0.000 0.529 31 V N 1.200 121.107 119.914 -0.011 0.000 2.432 31 V HA 0.638 4.757 4.120 -0.002 0.000 0.275 31 V C 0.784 176.878 176.094 0.000 0.000 1.043 31 V CA 0.336 62.620 62.300 -0.028 0.000 0.925 31 V CB 1.667 33.462 31.823 -0.047 0.000 0.985 31 V HN 0.510 nan 8.190 nan 0.000 0.466 32 S N 4.394 120.093 115.700 -0.001 0.000 2.410 32 S HA 0.328 4.797 4.470 -0.002 0.000 0.304 32 S C -0.417 174.226 174.600 0.072 0.000 1.095 32 S CA -0.527 57.697 58.200 0.039 0.000 1.089 32 S CB -0.127 63.096 63.200 0.038 0.000 0.968 32 S HN 0.878 nan 8.310 nan 0.000 0.480 33 H N 5.549 124.608 119.070 -0.017 0.000 2.641 33 H HA 0.379 4.934 4.556 -0.001 0.000 0.295 33 H C -0.511 174.807 175.328 -0.015 0.000 1.070 33 H CA -0.745 55.292 56.048 -0.019 0.000 1.257 33 H CB 0.195 29.943 29.762 -0.024 0.000 1.393 33 H HN 0.573 nan 8.280 nan 0.000 0.464 34 N N 5.329 124.191 118.700 0.271 0.000 2.446 34 N HA 0.151 4.890 4.740 -0.002 0.000 0.265 34 N C -0.942 174.622 175.510 0.090 0.000 0.975 34 N CA -0.608 52.498 53.050 0.092 0.000 0.928 34 N CB 2.171 40.767 38.487 0.182 0.000 1.160 34 N HN 0.550 nan 8.380 nan 0.000 0.495 35 K N 1.703 122.030 120.400 -0.121 0.000 2.130 35 K HA 0.496 4.815 4.320 -0.002 0.000 0.268 35 K C -0.896 175.557 176.600 -0.245 0.000 0.983 35 K CA -0.258 56.000 56.287 -0.049 0.000 0.893 35 K CB 1.254 33.704 32.500 -0.083 0.000 1.066 35 K HN 0.330 nan 8.250 nan 0.000 0.450 36 F N 1.016 121.019 119.950 0.089 0.000 2.556 36 F HA 0.164 4.699 4.527 0.014 0.000 0.314 36 F C 1.322 177.181 175.800 0.099 0.000 1.106 36 F CA -0.692 57.382 58.000 0.123 0.000 0.911 36 F CB 1.938 41.074 39.000 0.225 0.000 1.190 36 F HN 0.491 nan 8.300 nan 0.000 0.448 37 Q N 1.252 121.202 119.800 0.251 0.000 2.079 37 Q HA -0.032 4.307 4.340 -0.002 0.000 0.200 37 Q C -0.415 175.701 176.000 0.192 0.000 0.974 37 Q CA 1.554 57.461 55.803 0.173 0.000 0.840 37 Q CB 0.344 29.151 28.738 0.115 0.000 0.898 37 Q HN 0.719 nan 8.270 nan 0.000 0.430 38 Q N -0.735 119.212 119.800 0.245 0.000 2.305 38 Q HA 0.389 4.728 4.340 -0.002 0.000 0.271 38 Q C -1.852 174.271 176.000 0.205 0.000 1.046 38 Q CA -0.395 55.517 55.803 0.183 0.000 0.798 38 Q CB 2.074 30.872 28.738 0.101 0.000 1.286 38 Q HN 0.096 nan 8.270 nan 0.000 0.435 39 F N 3.200 123.120 119.950 -0.051 0.000 2.539 39 F HA 0.508 5.029 4.527 -0.010 0.000 0.328 39 F C -1.221 174.494 175.800 -0.142 0.000 1.148 39 F CA -0.309 57.546 58.000 -0.242 0.000 0.940 39 F CB 1.078 39.820 39.000 -0.429 0.000 1.194 39 F HN 0.440 nan 8.300 nan 0.000 0.438 40 N N 4.412 122.719 118.700 -0.656 0.000 2.331 40 N HA 0.594 5.333 4.740 -0.002 0.000 0.280 40 N C -1.889 173.286 175.510 -0.557 0.000 1.155 40 N CA -0.545 52.258 53.050 -0.413 0.000 0.822 40 N CB 2.950 41.320 38.487 -0.195 0.000 1.619 40 N HN 0.255 nan 8.380 nan 0.000 0.476 41 V N 0.631 120.346 119.914 -0.331 0.000 2.588 41 V HA 0.817 4.935 4.120 -0.002 0.000 0.304 41 V C -0.373 175.643 176.094 -0.130 0.000 1.042 41 V CA -0.648 61.500 62.300 -0.253 0.000 0.877 41 V CB 1.479 33.202 31.823 -0.166 0.000 0.996 41 V HN 0.874 nan 8.190 nan 0.000 0.425 42 A N 3.572 126.322 122.820 -0.117 0.000 2.386 42 A HA 0.748 5.067 4.320 -0.002 0.000 0.308 42 A C -0.253 177.296 177.584 -0.060 0.000 1.128 42 A CA -0.873 51.119 52.037 -0.074 0.000 0.789 42 A CB 1.001 19.958 19.000 -0.072 0.000 1.325 42 A HN 0.728 nan 8.150 nan 0.000 0.437 43 N N 1.373 120.049 118.700 -0.041 0.000 2.407 43 N HA 0.127 4.866 4.740 -0.002 0.000 0.250 43 N C -1.655 173.832 175.510 -0.038 0.000 1.236 43 N CA -0.451 52.579 53.050 -0.033 0.000 0.879 43 N CB 0.502 38.974 38.487 -0.025 0.000 1.088 43 N HN 0.394 nan 8.380 nan 0.000 0.450 44 P HA 0.168 nan 4.420 nan 0.000 0.245 44 P C 0.540 177.825 177.300 -0.026 0.000 1.206 44 P CA 0.379 63.463 63.100 -0.026 0.000 0.781 44 P CB 0.510 32.197 31.700 -0.023 0.000 0.994 45 G N -1.516 107.259 108.800 -0.042 0.000 2.288 45 G HA2 0.199 4.158 3.960 -0.002 0.000 0.227 45 G HA3 0.199 4.158 3.960 -0.002 0.000 0.227 45 G C -1.919 172.930 174.900 -0.085 0.000 1.339 45 G CA -0.060 45.013 45.100 -0.045 0.000 1.057 45 G HN 0.186 nan 8.290 nan 0.000 0.470 46 V N -0.759 119.100 119.914 -0.092 0.000 3.012 46 V HA 0.717 4.836 4.120 -0.002 0.000 0.307 46 V C -1.043 174.954 176.094 -0.162 0.000 1.166 46 V CA -0.579 61.611 62.300 -0.184 0.000 0.974 46 V CB 2.023 33.648 31.823 -0.330 0.000 1.040 46 V HN 1.228 nan 8.190 nan 0.000 0.428 47 V N 6.063 125.869 119.914 -0.179 0.000 2.384 47 V HA 0.521 4.640 4.120 -0.002 0.000 0.287 47 V C -0.617 175.393 176.094 -0.141 0.000 1.020 47 V CA -0.408 61.850 62.300 -0.069 0.000 0.850 47 V CB 1.391 33.209 31.823 -0.009 0.000 0.987 47 V HN 0.690 nan 8.190 nan 0.000 0.436 48 F N 3.355 123.384 119.950 0.133 0.000 2.411 48 F HA 0.359 4.884 4.527 -0.005 0.000 0.355 48 F C 0.844 176.742 175.800 0.163 0.000 1.117 48 F CA -0.312 57.777 58.000 0.148 0.000 1.139 48 F CB 0.738 39.818 39.000 0.133 0.000 1.120 48 F HN 0.421 nan 8.300 nan 0.000 0.493 49 N N 3.208 122.094 118.700 0.311 0.000 2.521 49 N HA 0.023 4.762 4.740 -0.002 0.000 0.236 49 N C -0.241 175.417 175.510 0.246 0.000 1.067 49 N CA 0.056 53.285 53.050 0.299 0.000 0.939 49 N CB -0.079 38.539 38.487 0.219 0.000 1.201 49 N HN 0.438 nan 8.380 nan 0.000 0.511 50 N N 1.741 120.558 118.700 0.196 0.000 2.453 50 N HA 0.252 4.991 4.740 -0.002 0.000 0.270 50 N C -0.488 175.013 175.510 -0.016 0.000 1.195 50 N CA -0.318 52.779 53.050 0.079 0.000 0.902 50 N CB 0.191 38.703 38.487 0.041 0.000 1.186 50 N HN 0.495 nan 8.380 nan 0.000 0.510 51 G N -0.090 108.740 108.800 0.049 0.000 2.372 51 G HA2 0.415 4.374 3.960 -0.002 0.000 0.323 51 G HA3 0.415 4.374 3.960 -0.002 0.000 0.323 51 G C 0.633 175.576 174.900 0.073 0.000 1.152 51 G CA -0.464 44.621 45.100 -0.025 0.000 0.906 51 G HN 0.318 nan 8.290 nan 0.000 0.460 52 L N 1.293 122.530 121.223 0.023 0.000 2.567 52 L HA 0.196 4.535 4.340 -0.002 0.000 0.225 52 L C 1.342 178.250 176.870 0.064 0.000 1.119 52 L CA 0.430 55.295 54.840 0.042 0.000 0.871 52 L CB -0.090 41.978 42.059 0.015 0.000 1.036 52 L HN 0.657 nan 8.230 nan 0.000 0.459 53 T N -4.864 109.746 114.554 0.094 0.000 2.906 53 T HA 0.415 4.764 4.350 -0.002 0.000 0.295 53 T C -0.574 174.250 174.700 0.207 0.000 1.075 53 T CA -0.990 61.179 62.100 0.115 0.000 1.005 53 T CB 2.298 71.216 68.868 0.084 0.000 1.136 53 T HN -0.236 nan 8.240 nan 0.000 0.498 54 D N 0.140 120.624 120.400 0.140 0.000 2.382 54 D HA 0.633 5.272 4.640 -0.002 0.000 0.240 54 D C 0.761 177.147 176.300 0.144 0.000 1.146 54 D CA 0.592 54.657 54.000 0.109 0.000 0.897 54 D CB 1.002 41.829 40.800 0.046 0.000 1.197 54 D HN 1.027 nan 8.370 nan 0.000 0.432 55 G N -1.073 107.747 108.800 0.033 0.000 2.450 55 G HA2 0.464 4.423 3.960 -0.002 0.000 0.273 55 G HA3 0.464 4.423 3.960 -0.002 0.000 0.273 55 G C -1.788 173.025 174.900 -0.145 0.000 1.221 55 G CA -0.515 44.615 45.100 0.051 0.000 0.900 55 G HN 0.395 nan 8.290 nan 0.000 0.483 56 V N 1.144 121.006 119.914 -0.088 0.000 2.686 56 V HA 0.648 4.766 4.120 -0.002 0.000 0.306 56 V C 0.303 176.358 176.094 -0.065 0.000 1.065 56 V CA -0.296 61.940 62.300 -0.107 0.000 0.894 56 V CB 1.378 33.190 31.823 -0.019 0.000 1.004 56 V HN 1.290 nan 8.190 nan 0.000 0.424 57 S N 4.298 119.926 115.700 -0.120 0.000 2.646 57 S HA 0.484 4.952 4.470 -0.002 0.000 0.276 57 S C 0.925 175.538 174.600 0.021 0.000 1.222 57 S CA -0.402 57.802 58.200 0.006 0.000 1.014 57 S CB 1.810 64.997 63.200 -0.023 0.000 0.991 57 S HN 0.744 nan 8.310 nan 0.000 0.533 58 R N 0.546 121.077 120.500 0.052 0.000 2.066 58 R HA -0.016 4.322 4.340 -0.002 0.000 0.232 58 R C 2.024 178.333 176.300 0.015 0.000 1.131 58 R CA 2.027 58.148 56.100 0.034 0.000 0.955 58 R CB -0.559 29.767 30.300 0.043 0.000 0.851 58 R HN 0.913 nan 8.270 nan 0.000 0.432 59 I N -3.833 116.745 120.570 0.014 0.000 3.427 59 I HA 0.320 4.489 4.170 -0.002 0.000 0.288 59 I C 1.468 177.576 176.117 -0.016 0.000 1.249 59 I CA 1.048 62.348 61.300 -0.000 0.000 1.421 59 I CB 0.507 38.508 38.000 0.002 0.000 1.086 59 I HN 0.135 nan 8.210 nan 0.000 0.448 60 G N 0.458 109.242 108.800 -0.025 0.000 3.079 60 G HA2 0.527 4.486 3.960 -0.002 0.000 0.233 60 G HA3 0.527 4.486 3.960 -0.002 0.000 0.233 60 G C 0.879 175.746 174.900 -0.055 0.000 1.062 60 G CA 0.287 45.361 45.100 -0.044 0.000 0.809 60 G HN 0.751 nan 8.290 nan 0.000 0.535 61 G N 0.284 109.054 108.800 -0.051 0.000 2.562 61 G HA2 0.242 4.201 3.960 -0.002 0.000 0.250 61 G HA3 0.242 4.201 3.960 -0.002 0.000 0.250 61 G C 0.560 175.403 174.900 -0.097 0.000 1.269 61 G CA -0.061 45.005 45.100 -0.057 0.000 0.919 61 G HN 1.466 nan 8.290 nan 0.000 0.574 62 A N -0.081 122.687 122.820 -0.086 0.000 2.498 62 A HA 0.634 4.953 4.320 -0.002 0.000 0.239 62 A C 0.604 178.101 177.584 -0.145 0.000 1.068 62 A CA 1.227 53.198 52.037 -0.110 0.000 0.766 62 A CB -0.328 18.631 19.000 -0.068 0.000 1.003 62 A HN 2.250 nan 8.150 nan 0.000 0.497 63 L N -0.074 121.023 121.223 -0.210 0.000 2.540 63 L HA 0.865 5.204 4.340 -0.002 0.000 0.256 63 L C -0.201 176.570 176.870 -0.165 0.000 1.001 63 L CA -0.754 53.969 54.840 -0.196 0.000 0.843 63 L CB 1.863 43.765 42.059 -0.261 0.000 1.436 63 L HN 0.708 nan 8.230 nan 0.000 0.410 64 T N -1.519 112.988 114.554 -0.079 0.000 2.927 64 T HA 0.387 4.736 4.350 -0.002 0.000 0.281 64 T C -0.017 174.708 174.700 0.041 0.000 0.998 64 T CA -0.797 61.295 62.100 -0.015 0.000 1.019 64 T CB 1.241 70.110 68.868 0.001 0.000 1.061 64 T HN 0.939 nan 8.240 nan 0.000 0.518 65 K N 1.168 121.624 120.400 0.092 0.000 2.494 65 K HA -0.014 4.305 4.320 -0.002 0.000 0.273 65 K C 0.034 176.696 176.600 0.102 0.000 0.970 65 K CA -0.598 55.772 56.287 0.137 0.000 0.963 65 K CB 0.107 32.671 32.500 0.106 0.000 0.913 65 K HN 0.572 nan 8.250 nan 0.000 0.502 66 N N 2.872 121.643 118.700 0.119 0.000 2.405 66 N HA 0.060 4.798 4.740 -0.002 0.000 0.260 66 N C -1.711 173.838 175.510 0.065 0.000 1.152 66 N CA -2.315 50.791 53.050 0.094 0.000 0.948 66 N CB 0.799 39.353 38.487 0.112 0.000 1.111 66 N HN 0.447 nan 8.380 nan 0.000 0.485 67 P HA -0.049 nan 4.420 nan 0.000 0.226 67 P C 0.286 177.605 177.300 0.032 0.000 1.153 67 P CA 0.713 63.835 63.100 0.036 0.000 0.777 67 P CB 0.523 32.240 31.700 0.028 0.000 0.794 68 N N 0.001 118.722 118.700 0.036 0.000 2.331 68 N HA 0.006 4.745 4.740 -0.002 0.000 0.180 68 N C 0.888 176.416 175.510 0.030 0.000 1.019 68 N CA 0.473 53.541 53.050 0.030 0.000 0.881 68 N CB -0.366 38.141 38.487 0.033 0.000 0.972 68 N HN 0.282 nan 8.380 nan 0.000 0.435 69 L N 1.218 122.464 121.223 0.038 0.000 2.319 69 L HA 0.134 4.473 4.340 -0.002 0.000 0.280 69 L C 1.548 178.433 176.870 0.025 0.000 1.099 69 L CA -0.141 54.719 54.840 0.034 0.000 0.828 69 L CB 1.118 43.202 42.059 0.041 0.000 1.150 69 L HN 0.105 nan 8.230 nan 0.000 0.442 70 T N -0.375 114.190 114.554 0.020 0.000 3.022 70 T HA 0.160 4.509 4.350 -0.002 0.000 0.250 70 T C 0.557 175.265 174.700 0.012 0.000 1.060 70 T CA -0.289 61.820 62.100 0.015 0.000 1.013 70 T CB 0.193 69.068 68.868 0.012 0.000 0.982 70 T HN 0.707 nan 8.240 nan 0.000 0.508 71 R N -0.185 120.323 120.500 0.013 0.000 2.716 71 R HA 0.500 4.839 4.340 -0.002 0.000 0.271 71 R C -1.708 174.598 176.300 0.010 0.000 1.028 71 R CA -1.051 55.054 56.100 0.009 0.000 0.883 71 R CB 1.064 31.368 30.300 0.006 0.000 1.250 71 R HN 0.102 nan 8.270 nan 0.000 0.465 72 Q N 0.500 120.302 119.800 0.003 0.000 2.259 72 Q HA 0.501 4.840 4.340 -0.002 0.000 0.246 72 Q C -0.294 175.706 176.000 0.001 0.000 0.920 72 Q CA -0.529 55.275 55.803 0.001 0.000 0.895 72 Q CB 1.728 30.457 28.738 -0.015 0.000 1.220 72 Q HN 0.647 nan 8.270 nan 0.000 0.439 73 A N 1.090 123.912 122.820 0.003 0.000 2.371 73 A HA 0.203 4.522 4.320 -0.002 0.000 0.257 73 A C 0.809 178.385 177.584 -0.014 0.000 1.089 73 A CA -0.101 51.934 52.037 -0.004 0.000 0.794 73 A CB 0.365 19.363 19.000 -0.004 0.000 1.029 73 A HN 0.879 nan 8.150 nan 0.000 0.488 74 S N 0.593 116.285 115.700 -0.014 0.000 2.503 74 S HA 0.489 4.958 4.470 -0.002 0.000 0.217 74 S C 0.562 175.149 174.600 -0.021 0.000 0.999 74 S CA 0.491 58.683 58.200 -0.013 0.000 0.914 74 S CB -0.015 63.184 63.200 -0.001 0.000 0.782 74 S HN 1.820 nan 8.310 nan 0.000 0.520 75 A N 0.873 123.668 122.820 -0.042 0.000 2.459 75 A HA 0.759 5.078 4.320 -0.002 0.000 0.296 75 A C -1.137 176.381 177.584 -0.109 0.000 1.039 75 A CA -0.720 51.269 52.037 -0.081 0.000 0.698 75 A CB 1.014 19.953 19.000 -0.102 0.000 1.261 75 A HN 0.367 nan 8.150 nan 0.000 0.405 76 I N 2.820 123.294 120.570 -0.161 0.000 2.382 76 I HA 0.333 4.502 4.170 -0.002 0.000 0.285 76 I C -0.904 175.081 176.117 -0.221 0.000 1.007 76 I CA -0.674 60.520 61.300 -0.178 0.000 1.142 76 I CB 1.669 39.502 38.000 -0.278 0.000 1.289 76 I HN 0.583 nan 8.210 nan 0.000 0.453 77 L N 7.306 128.435 121.223 -0.157 0.000 2.282 77 L HA 0.784 5.123 4.340 -0.002 0.000 0.288 77 L C -0.207 176.635 176.870 -0.046 0.000 1.033 77 L CA -0.171 54.567 54.840 -0.169 0.000 0.807 77 L CB 1.333 43.239 42.059 -0.255 0.000 1.209 77 L HN 0.639 nan 8.230 nan 0.000 0.423 78 A N 5.046 127.805 122.820 -0.103 0.000 2.267 78 A HA 0.587 4.906 4.320 -0.002 0.000 0.315 78 A C -0.534 177.000 177.584 -0.083 0.000 1.297 78 A CA -0.515 51.493 52.037 -0.048 0.000 0.865 78 A CB 0.369 18.995 19.000 -0.624 0.000 1.165 78 A HN 0.749 nan 8.150 nan 0.000 0.513 79 E N 2.949 123.238 120.200 0.148 0.000 2.176 79 E HA 0.502 4.851 4.350 -0.002 0.000 0.267 79 E C -1.360 175.363 176.600 0.205 0.000 0.893 79 E CA -0.510 55.966 56.400 0.127 0.000 0.761 79 E CB 1.608 31.426 29.700 0.198 0.000 1.133 79 E HN 0.388 nan 8.360 nan 0.000 0.409 80 V N 4.228 124.227 119.914 0.143 0.000 2.461 80 V HA 0.075 4.194 4.120 -0.002 0.000 0.275 80 V C 1.328 177.503 176.094 0.134 0.000 1.047 80 V CA 0.349 62.757 62.300 0.180 0.000 0.955 80 V CB 1.177 33.091 31.823 0.151 0.000 0.988 80 V HN 0.935 nan 8.190 nan 0.000 0.471 81 T N -0.567 114.068 114.554 0.134 0.000 3.022 81 T HA 0.103 4.451 4.350 -0.002 0.000 0.250 81 T C 0.538 175.281 174.700 0.073 0.000 1.060 81 T CA 0.064 62.217 62.100 0.089 0.000 1.013 81 T CB 0.294 69.204 68.868 0.070 0.000 0.982 81 T HN 0.549 nan 8.240 nan 0.000 0.508 82 D N 1.846 122.295 120.400 0.083 0.000 2.440 82 D HA 0.289 4.928 4.640 -0.002 0.000 0.282 82 D C 1.510 177.845 176.300 0.058 0.000 1.189 82 D CA 0.763 54.802 54.000 0.065 0.000 1.105 82 D CB 1.402 42.242 40.800 0.067 0.000 1.173 82 D HN 0.242 nan 8.370 nan 0.000 0.577 83 T N -2.604 111.980 114.554 0.051 0.000 3.054 83 T HA 0.180 4.529 4.350 -0.002 0.000 0.255 83 T C 0.665 175.391 174.700 0.043 0.000 1.035 83 T CA -0.189 61.937 62.100 0.042 0.000 0.941 83 T CB -0.244 68.644 68.868 0.033 0.000 1.026 83 T HN 0.209 nan 8.240 nan 0.000 0.533 84 S N 2.706 118.437 115.700 0.051 0.000 2.554 84 S HA 0.617 5.086 4.470 -0.002 0.000 0.278 84 S C -2.608 172.025 174.600 0.055 0.000 1.242 84 S CA -1.434 56.795 58.200 0.048 0.000 1.051 84 S CB 1.402 64.631 63.200 0.048 0.000 0.986 84 S HN 0.168 nan 8.310 nan 0.000 0.502 85 P HA 0.288 nan 4.420 nan 0.000 0.275 85 P C -0.698 176.639 177.300 0.062 0.000 1.266 85 P CA -0.551 62.580 63.100 0.052 0.000 0.793 85 P CB 0.504 32.228 31.700 0.040 0.000 1.074 86 S N -0.517 115.228 115.700 0.074 0.000 2.503 86 S HA 0.491 4.960 4.470 -0.002 0.000 0.301 86 S C -0.119 174.521 174.600 0.065 0.000 1.087 86 S CA -0.625 57.629 58.200 0.090 0.000 1.042 86 S CB 1.259 64.561 63.200 0.169 0.000 1.043 86 S HN 0.376 nan 8.310 nan 0.000 0.489 87 R N 2.443 122.964 120.500 0.035 0.000 2.514 87 R HA 0.653 4.991 4.340 -0.002 0.000 0.301 87 R C -1.621 174.690 176.300 0.019 0.000 0.962 87 R CA -0.573 55.541 56.100 0.024 0.000 0.882 87 R CB 0.539 30.840 30.300 0.001 0.000 1.143 87 R HN 0.600 nan 8.270 nan 0.000 0.452 88 L N 3.716 124.965 121.223 0.043 0.000 2.372 88 L HA 0.740 5.079 4.340 -0.002 0.000 0.274 88 L C -0.888 176.001 176.870 0.032 0.000 0.988 88 L CA -0.798 54.072 54.840 0.051 0.000 0.833 88 L CB 2.016 44.145 42.059 0.117 0.000 1.236 88 L HN 0.770 nan 8.230 nan 0.000 0.410 89 A N 2.370 125.194 122.820 0.006 0.000 2.488 89 A HA 0.959 5.278 4.320 -0.002 0.000 0.298 89 A C -0.022 177.558 177.584 -0.008 0.000 1.044 89 A CA 0.100 52.136 52.037 -0.001 0.000 0.693 89 A CB 1.818 20.811 19.000 -0.011 0.000 1.272 89 A HN 1.044 nan 8.150 nan 0.000 0.402 90 G N 0.125 108.922 108.800 -0.004 0.000 2.472 90 G HA2 0.264 4.223 3.960 -0.002 0.000 0.205 90 G HA3 0.264 4.223 3.960 -0.002 0.000 0.205 90 G C -0.263 174.643 174.900 0.009 0.000 1.270 90 G CA -0.195 44.902 45.100 -0.005 0.000 0.974 90 G HN 1.459 nan 8.290 nan 0.000 0.542 91 T N 1.410 115.972 114.554 0.014 0.000 2.767 91 T HA 0.591 4.940 4.350 -0.002 0.000 0.284 91 T C 0.459 175.199 174.700 0.067 0.000 0.973 91 T CA -0.310 61.810 62.100 0.034 0.000 0.996 91 T CB 0.981 69.866 68.868 0.028 0.000 0.927 91 T HN 0.584 nan 8.240 nan 0.000 0.456 92 L N 3.706 124.999 121.223 0.117 0.000 2.282 92 L HA 0.425 4.764 4.340 -0.002 0.000 0.287 92 L C 0.621 177.623 176.870 0.220 0.000 1.075 92 L CA -0.433 54.542 54.840 0.225 0.000 0.839 92 L CB 0.297 42.537 42.059 0.301 0.000 1.219 92 L HN 0.636 nan 8.230 nan 0.000 0.434 93 E N 2.972 123.300 120.200 0.214 0.000 2.191 93 E HA 0.438 4.787 4.350 -0.002 0.000 0.278 93 E C -1.246 175.532 176.600 0.296 0.000 0.972 93 E CA -0.737 55.779 56.400 0.193 0.000 0.804 93 E CB 1.957 31.735 29.700 0.129 0.000 1.110 93 E HN 0.290 nan 8.360 nan 0.000 0.394 94 V N 5.451 125.506 119.914 0.235 0.000 2.350 94 V HA 0.133 4.252 4.120 -0.002 0.000 0.276 94 V C -0.616 175.597 176.094 0.198 0.000 1.028 94 V CA -0.694 61.746 62.300 0.234 0.000 0.860 94 V CB 0.351 32.246 31.823 0.120 0.000 0.990 94 V HN 0.607 nan 8.190 nan 0.000 0.453 95 Y N 5.091 125.462 120.300 0.118 0.000 2.316 95 Y HA 0.664 5.211 4.550 -0.005 0.000 0.331 95 Y C 0.737 176.679 175.900 0.069 0.000 1.083 95 Y CA 0.928 59.075 58.100 0.077 0.000 1.206 95 Y CB 0.932 39.431 38.460 0.065 0.000 1.195 95 Y HN 0.977 nan 8.280 nan 0.000 0.497 96 G N 5.030 113.379 108.800 -0.751 0.000 2.516 96 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 96 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 96 G C -0.745 174.007 174.900 -0.247 0.000 1.165 96 G CA -0.309 44.430 45.100 -0.603 0.000 1.013 96 G HN 0.860 nan 8.290 nan 0.000 0.590 97 K N 1.555 121.862 120.400 -0.155 0.000 2.368 97 K HA 0.486 4.805 4.320 -0.002 0.000 0.282 97 K C 1.053 177.620 176.600 -0.056 0.000 1.035 97 K CA 0.326 56.562 56.287 -0.085 0.000 0.973 97 K CB 0.149 32.613 32.500 -0.059 0.000 0.957 97 K HN 1.120 nan 8.250 nan 0.000 0.474 98 G N 1.996 110.771 108.800 -0.042 0.000 2.414 98 G HA2 0.384 4.343 3.960 -0.002 0.000 0.236 98 G HA3 0.384 4.343 3.960 -0.002 0.000 0.236 98 G C -0.841 174.041 174.900 -0.030 0.000 1.293 98 G CA -0.136 44.947 45.100 -0.028 0.000 0.869 98 G HN 0.761 nan 8.290 nan 0.000 0.556 99 A N 1.974 124.772 122.820 -0.036 0.000 2.587 99 A HA 0.620 4.939 4.320 -0.002 0.000 0.293 99 A C -0.733 176.814 177.584 -0.062 0.000 1.087 99 A CA -0.809 51.200 52.037 -0.046 0.000 0.692 99 A CB 1.326 20.292 19.000 -0.056 0.000 1.291 99 A HN 0.569 nan 8.150 nan 0.000 0.407 100 D N 0.756 121.129 120.400 -0.045 0.000 2.443 100 D HA 0.405 5.044 4.640 -0.002 0.000 0.239 100 D C -0.433 175.804 176.300 -0.106 0.000 1.136 100 D CA 0.825 54.802 54.000 -0.038 0.000 0.879 100 D CB 0.612 41.461 40.800 0.082 0.000 1.195 100 D HN 0.384 nan 8.370 nan 0.000 0.443 101 L N 2.543 123.701 121.223 -0.110 0.000 2.322 101 L HA 0.491 4.829 4.340 -0.002 0.000 0.281 101 L C -0.522 176.286 176.870 -0.105 0.000 1.014 101 L CA -0.882 53.845 54.840 -0.188 0.000 0.815 101 L CB 1.192 43.132 42.059 -0.199 0.000 1.247 101 L HN 0.148 nan 8.230 nan 0.000 0.421 102 I N 4.595 125.066 120.570 -0.165 0.000 2.478 102 I HA 0.390 4.559 4.170 -0.002 0.000 0.287 102 I C -0.625 175.397 176.117 -0.157 0.000 1.042 102 I CA -0.196 61.030 61.300 -0.122 0.000 1.067 102 I CB 1.918 39.805 38.000 -0.189 0.000 1.233 102 I HN 0.260 nan 8.210 nan 0.000 0.431 103 I N 5.360 125.864 120.570 -0.110 0.000 2.355 103 I HA 0.679 4.848 4.170 -0.002 0.000 0.288 103 I C 0.093 176.154 176.117 -0.094 0.000 0.999 103 I CA -0.787 60.419 61.300 -0.155 0.000 1.163 103 I CB 1.297 39.245 38.000 -0.086 0.000 1.316 103 I HN 0.648 nan 8.210 nan 0.000 0.454 104 A N 6.031 128.790 122.820 -0.102 0.000 2.319 104 A HA 0.716 5.034 4.320 -0.002 0.000 0.310 104 A C -0.445 177.131 177.584 -0.013 0.000 1.152 104 A CA -0.513 51.496 52.037 -0.045 0.000 0.783 104 A CB 0.907 19.881 19.000 -0.043 0.000 1.184 104 A HN 0.639 nan 8.150 nan 0.000 0.474 105 N N 3.562 122.267 118.700 0.009 0.000 2.594 105 N HA 0.349 5.088 4.740 -0.002 0.000 0.280 105 N C -2.715 172.814 175.510 0.030 0.000 1.156 105 N CA -1.665 51.406 53.050 0.035 0.000 0.831 105 N CB 2.230 40.751 38.487 0.056 0.000 1.379 105 N HN 0.103 nan 8.380 nan 0.000 0.536 106 P HA -0.020 nan 4.420 nan 0.000 0.223 106 P C 0.639 177.955 177.300 0.026 0.000 1.144 106 P CA 0.903 64.017 63.100 0.024 0.000 0.783 106 P CB 0.366 32.082 31.700 0.026 0.000 0.771 107 N N -0.746 117.974 118.700 0.034 0.000 2.457 107 N HA 0.059 4.798 4.740 -0.002 0.000 0.180 107 N C 1.113 176.642 175.510 0.031 0.000 1.050 107 N CA 1.256 54.325 53.050 0.033 0.000 0.906 107 N CB 0.043 38.554 38.487 0.040 0.000 0.968 107 N HN 0.153 nan 8.380 nan 0.000 0.445 108 G N 0.383 109.203 108.800 0.033 0.000 2.375 108 G HA2 0.086 4.045 3.960 -0.002 0.000 0.663 108 G HA3 0.086 4.045 3.960 -0.002 0.000 0.663 108 G C -1.594 173.331 174.900 0.042 0.000 1.391 108 G CA -0.914 44.205 45.100 0.032 0.000 0.949 108 G HN 0.041 nan 8.290 nan 0.000 0.646 109 I N 0.929 121.525 120.570 0.043 0.000 2.569 109 I HA 0.571 4.740 4.170 -0.002 0.000 0.290 109 I C 0.295 176.445 176.117 0.056 0.000 1.088 109 I CA -0.918 60.417 61.300 0.058 0.000 1.047 109 I CB 2.450 40.489 38.000 0.066 0.000 1.237 109 I HN 0.807 nan 8.210 nan 0.000 0.421 110 S N 5.095 120.829 115.700 0.056 0.000 2.501 110 S HA 0.843 5.312 4.470 -0.002 0.000 0.301 110 S C -0.799 173.837 174.600 0.060 0.000 1.096 110 S CA -0.676 57.555 58.200 0.052 0.000 1.063 110 S CB 2.137 65.359 63.200 0.037 0.000 1.042 110 S HN 0.307 nan 8.310 nan 0.000 0.494 111 V N 2.520 122.472 119.914 0.063 0.000 2.531 111 V HA 0.623 4.742 4.120 -0.002 0.000 0.301 111 V C -0.840 175.280 176.094 0.043 0.000 1.034 111 V CA -0.658 61.682 62.300 0.068 0.000 0.865 111 V CB 1.584 33.470 31.823 0.105 0.000 0.995 111 V HN 0.987 nan 8.190 nan 0.000 0.424 112 N N 2.856 121.573 118.700 0.027 0.000 2.581 112 N HA 0.539 5.278 4.740 -0.002 0.000 0.279 112 N C 0.051 175.562 175.510 0.002 0.000 1.124 112 N CA 0.613 53.671 53.050 0.013 0.000 0.833 112 N CB 1.486 39.979 38.487 0.010 0.000 1.338 112 N HN 1.129 nan 8.380 nan 0.000 0.533 113 G N 2.125 110.921 108.800 -0.007 0.000 2.368 113 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.290 113 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.290 113 G C -0.765 174.123 174.900 -0.019 0.000 1.098 113 G CA 0.137 45.228 45.100 -0.016 0.000 1.073 113 G HN 0.541 nan 8.290 nan 0.000 0.511 114 L N 1.379 122.583 121.223 -0.032 0.000 2.309 114 L HA 0.880 5.219 4.340 -0.002 0.000 0.282 114 L C 0.560 177.394 176.870 -0.060 0.000 1.036 114 L CA 0.343 55.166 54.840 -0.028 0.000 0.806 114 L CB 1.837 43.888 42.059 -0.013 0.000 1.220 114 L HN 0.888 nan 8.230 nan 0.000 0.429 115 S N 1.476 117.159 115.700 -0.029 0.000 2.794 115 S HA 0.957 5.426 4.470 -0.002 0.000 0.299 115 S C -0.503 174.099 174.600 0.003 0.000 1.179 115 S CA -0.082 58.096 58.200 -0.036 0.000 0.838 115 S CB 1.736 64.921 63.200 -0.025 0.000 1.206 115 S HN 0.848 nan 8.310 nan 0.000 0.523 116 T N -1.409 113.148 114.554 0.005 0.000 2.864 116 T HA 0.758 5.107 4.350 -0.002 0.000 0.299 116 T C -1.337 173.384 174.700 0.034 0.000 1.166 116 T CA -0.893 61.230 62.100 0.038 0.000 1.007 116 T CB 1.107 69.996 68.868 0.035 0.000 1.219 116 T HN 0.712 nan 8.240 nan 0.000 0.506 117 L N 1.964 123.221 121.223 0.056 0.000 2.476 117 L HA 0.539 4.878 4.340 -0.002 0.000 0.269 117 L C 0.074 176.979 176.870 0.058 0.000 0.965 117 L CA -0.915 53.955 54.840 0.050 0.000 0.845 117 L CB 1.837 43.931 42.059 0.058 0.000 1.259 117 L HN 1.019 nan 8.230 nan 0.000 0.403 118 N N 1.820 120.541 118.700 0.034 0.000 2.741 118 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 118 N C -0.569 174.950 175.510 0.016 0.000 1.115 118 N CA 1.053 54.118 53.050 0.025 0.000 0.724 118 N CB -0.261 38.248 38.487 0.036 0.000 1.090 118 N HN 0.790 nan 8.380 nan 0.000 0.558 119 A N -0.757 122.068 122.820 0.008 0.000 2.290 119 A HA 0.637 4.956 4.320 -0.002 0.000 0.310 119 A C 1.340 178.897 177.584 -0.046 0.000 1.202 119 A CA 0.185 52.209 52.037 -0.020 0.000 0.837 119 A CB 0.765 19.757 19.000 -0.013 0.000 1.139 119 A HN 0.300 nan 8.150 nan 0.000 0.509 120 S N 2.138 117.799 115.700 -0.065 0.000 2.368 120 S HA -0.028 4.440 4.470 -0.002 0.000 0.224 120 S C 0.768 175.268 174.600 -0.167 0.000 1.029 120 S CA 1.030 59.178 58.200 -0.087 0.000 0.988 120 S CB -0.218 62.939 63.200 -0.071 0.000 0.838 120 S HN 0.824 nan 8.310 nan 0.000 0.462 121 N N -0.371 118.196 118.700 -0.221 0.000 2.823 121 N HA 0.498 5.237 4.740 -0.002 0.000 0.251 121 N C -2.013 173.367 175.510 -0.218 0.000 1.392 121 N CA -0.569 52.212 53.050 -0.449 0.000 0.864 121 N CB 2.094 39.967 38.487 -1.023 0.000 1.481 121 N HN 0.082 nan 8.380 nan 0.000 0.508 122 L N 0.631 121.779 121.223 -0.125 0.000 2.438 122 L HA 0.589 4.928 4.340 -0.002 0.000 0.270 122 L C -1.080 175.893 176.870 0.171 0.000 0.972 122 L CA 0.022 54.921 54.840 0.098 0.000 0.831 122 L CB 1.878 44.084 42.059 0.245 0.000 1.273 122 L HN 0.552 nan 8.230 nan 0.000 0.405 123 T N 6.059 120.702 114.554 0.148 0.000 2.812 123 T HA 0.624 4.972 4.350 -0.002 0.000 0.282 123 T C -0.568 174.139 174.700 0.011 0.000 0.990 123 T CA -0.337 61.816 62.100 0.088 0.000 0.960 123 T CB 1.077 70.077 68.868 0.220 0.000 0.948 123 T HN 0.439 nan 8.240 nan 0.000 0.438 124 L N 2.858 124.033 121.223 -0.080 0.000 2.305 124 L HA 0.724 5.063 4.340 -0.002 0.000 0.284 124 L C 0.256 177.077 176.870 -0.082 0.000 1.013 124 L CA -0.618 54.198 54.840 -0.040 0.000 0.819 124 L CB 1.784 43.848 42.059 0.009 0.000 1.227 124 L HN 0.586 nan 8.230 nan 0.000 0.417 125 T N -0.455 114.069 114.554 -0.050 0.000 2.916 125 T HA 0.326 4.675 4.350 -0.002 0.000 0.305 125 T C 0.512 175.193 174.700 -0.032 0.000 1.119 125 T CA -0.243 61.820 62.100 -0.061 0.000 1.008 125 T CB 1.629 70.462 68.868 -0.057 0.000 1.129 125 T HN 0.703 nan 8.240 nan 0.000 0.480 126 T N 0.478 115.013 114.554 -0.032 0.000 3.145 126 T HA 0.381 4.730 4.350 -0.002 0.000 0.255 126 T C 1.011 175.707 174.700 -0.007 0.000 1.039 126 T CA -0.026 62.067 62.100 -0.011 0.000 0.928 126 T CB -0.217 68.647 68.868 -0.006 0.000 1.029 126 T HN 0.721 nan 8.240 nan 0.000 0.554 127 G N 1.406 110.198 108.800 -0.013 0.000 2.483 127 G HA2 0.439 4.398 3.960 -0.002 0.000 0.248 127 G HA3 0.439 4.398 3.960 -0.002 0.000 0.248 127 G C -0.301 174.603 174.900 0.008 0.000 1.248 127 G CA -0.891 44.209 45.100 0.001 0.000 0.838 127 G HN 0.441 nan 8.290 nan 0.000 0.566 128 R N 2.406 122.915 120.500 0.016 0.000 2.267 128 R HA 0.362 4.701 4.340 -0.002 0.000 0.319 128 R C -2.294 174.017 176.300 0.018 0.000 1.067 128 R CA -1.775 54.339 56.100 0.023 0.000 0.936 128 R CB 0.592 30.909 30.300 0.029 0.000 1.006 128 R HN 0.227 nan 8.270 nan 0.000 0.452 129 P HA 0.187 nan 4.420 nan 0.000 0.280 129 P C -1.078 176.225 177.300 0.005 0.000 1.244 129 P CA -0.201 62.883 63.100 -0.027 0.000 0.784 129 P CB 1.462 33.090 31.700 -0.120 0.000 0.913 130 S N 1.546 117.245 115.700 -0.003 0.000 2.530 130 S HA 0.432 4.901 4.470 -0.002 0.000 0.322 130 S C -0.400 174.196 174.600 -0.007 0.000 1.085 130 S CA -0.553 57.656 58.200 0.015 0.000 1.096 130 S CB 0.627 63.837 63.200 0.016 0.000 0.988 130 S HN 0.123 nan 8.310 nan 0.000 0.466 131 V N 4.274 124.195 119.914 0.012 0.000 2.384 131 V HA 0.492 4.611 4.120 -0.002 0.000 0.287 131 V C -0.301 175.807 176.094 0.024 0.000 1.020 131 V CA -0.822 61.474 62.300 -0.006 0.000 0.850 131 V CB 1.509 33.322 31.823 -0.016 0.000 0.987 131 V HN 0.810 nan 8.190 nan 0.000 0.436 132 N N 4.000 122.705 118.700 0.008 0.000 2.682 132 N HA 0.552 5.291 4.740 -0.002 0.000 0.252 132 N C 0.464 175.977 175.510 0.006 0.000 1.081 132 N CA 0.836 53.892 53.050 0.011 0.000 0.844 132 N CB 1.244 39.735 38.487 0.006 0.000 1.167 132 N HN 0.927 nan 8.380 nan 0.000 0.523 133 G N 2.678 111.484 108.800 0.010 0.000 2.629 133 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.313 133 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.313 133 G C 0.996 175.896 174.900 -0.000 0.000 1.217 133 G CA 0.332 45.436 45.100 0.006 0.000 0.994 133 G HN 0.845 nan 8.290 nan 0.000 0.549 134 G N 0.476 109.275 108.800 -0.000 0.000 2.650 134 G HA2 0.256 4.215 3.960 -0.002 0.000 0.214 134 G HA3 0.256 4.215 3.960 -0.002 0.000 0.214 134 G C 0.818 175.719 174.900 0.002 0.000 1.136 134 G CA 0.946 46.046 45.100 0.000 0.000 0.789 134 G HN 0.617 nan 8.290 nan 0.000 0.536 135 R N 0.459 120.958 120.500 -0.002 0.000 2.221 135 R HA 0.483 4.822 4.340 -0.002 0.000 0.327 135 R C -0.735 175.558 176.300 -0.012 0.000 1.033 135 R CA -0.576 55.524 56.100 0.000 0.000 0.887 135 R CB 0.948 31.246 30.300 -0.005 0.000 1.057 135 R HN 0.108 nan 8.270 nan 0.000 0.455 136 I N 1.486 122.053 120.570 -0.004 0.000 2.382 136 I HA 0.371 4.540 4.170 -0.002 0.000 0.286 136 I C 0.616 176.739 176.117 0.010 0.000 1.002 136 I CA -0.709 60.571 61.300 -0.033 0.000 1.135 136 I CB 2.220 40.151 38.000 -0.114 0.000 1.288 136 I HN 0.544 nan 8.210 nan 0.000 0.448 137 G N 6.817 115.617 108.800 0.000 0.000 2.388 137 G HA2 0.756 4.715 3.960 -0.002 0.000 0.330 137 G HA3 0.756 4.715 3.960 -0.002 0.000 0.330 137 G C -0.955 173.964 174.900 0.031 0.000 1.142 137 G CA -0.530 44.582 45.100 0.020 0.000 0.908 137 G HN 0.447 nan 8.290 nan 0.000 0.473 138 L N 2.110 123.376 121.223 0.072 0.000 2.316 138 L HA 0.334 4.672 4.340 -0.002 0.000 0.280 138 L C -0.979 175.928 176.870 0.062 0.000 1.006 138 L CA -0.891 53.990 54.840 0.068 0.000 0.836 138 L CB 1.998 44.124 42.059 0.112 0.000 1.221 138 L HN 0.344 nan 8.230 nan 0.000 0.418 139 D N 3.537 123.958 120.400 0.036 0.000 2.443 139 D HA 0.210 4.849 4.640 -0.002 0.000 0.221 139 D C -0.285 176.027 176.300 0.021 0.000 1.097 139 D CA -0.110 53.908 54.000 0.030 0.000 0.865 139 D CB 2.199 43.014 40.800 0.023 0.000 1.034 139 D HN 0.046 nan 8.370 nan 0.000 0.511 140 V N 3.415 123.339 119.914 0.018 0.000 2.389 140 V HA 0.094 4.213 4.120 -0.002 0.000 0.264 140 V C 1.092 177.188 176.094 0.004 0.000 1.049 140 V CA 0.094 62.396 62.300 0.003 0.000 0.932 140 V CB 1.203 33.018 31.823 -0.014 0.000 1.011 140 V HN 0.445 nan 8.190 nan 0.000 0.475 141 Q N 3.177 122.980 119.800 0.005 0.000 2.211 141 Q HA 0.238 4.577 4.340 -0.002 0.000 0.242 141 Q C 0.297 176.300 176.000 0.004 0.000 0.825 141 Q CA -0.014 55.793 55.803 0.005 0.000 0.951 141 Q CB 1.201 29.944 28.738 0.008 0.000 1.130 141 Q HN 0.950 nan 8.270 nan 0.000 0.496 142 Q N -1.365 118.438 119.800 0.004 0.000 2.630 142 Q HA 0.651 4.989 4.340 -0.002 0.000 0.295 142 Q C -0.731 175.271 176.000 0.004 0.000 0.944 142 Q CA -0.810 54.996 55.803 0.005 0.000 0.766 142 Q CB 1.742 30.486 28.738 0.009 0.000 1.471 142 Q HN 0.026 nan 8.270 nan 0.000 0.416 143 G N 0.174 108.978 108.800 0.007 0.000 2.697 143 G HA2 0.068 4.027 3.960 -0.002 0.000 0.686 143 G HA3 0.068 4.027 3.960 -0.002 0.000 0.686 143 G C -1.014 173.890 174.900 0.006 0.000 1.179 143 G CA -0.371 44.735 45.100 0.009 0.000 0.765 143 G HN 0.648 nan 8.290 nan 0.000 0.649 144 T N 0.598 115.159 114.554 0.011 0.000 2.856 144 T HA 0.651 5.000 4.350 -0.002 0.000 0.283 144 T C 0.152 174.861 174.700 0.015 0.000 1.008 144 T CA -0.523 61.584 62.100 0.012 0.000 0.997 144 T CB 2.017 70.897 68.868 0.019 0.000 0.992 144 T HN 0.961 nan 8.240 nan 0.000 0.454 145 V N 3.248 123.169 119.914 0.012 0.000 2.398 145 V HA 0.470 4.589 4.120 -0.002 0.000 0.286 145 V C 0.144 176.259 176.094 0.035 0.000 1.026 145 V CA -0.585 61.730 62.300 0.024 0.000 0.868 145 V CB 1.706 33.536 31.823 0.013 0.000 0.982 145 V HN 0.985 nan 8.190 nan 0.000 0.443 146 T N 6.317 120.897 114.554 0.044 0.000 2.770 146 T HA 0.514 4.863 4.350 -0.002 0.000 0.283 146 T C -0.283 174.452 174.700 0.060 0.000 0.988 146 T CA -0.320 61.807 62.100 0.046 0.000 0.957 146 T CB 0.829 69.719 68.868 0.037 0.000 0.930 146 T HN 0.271 nan 8.240 nan 0.000 0.443 147 I N 3.977 124.587 120.570 0.066 0.000 2.301 147 I HA 0.268 4.437 4.170 -0.002 0.000 0.292 147 I C 0.948 177.092 176.117 0.046 0.000 1.046 147 I CA -0.569 60.774 61.300 0.072 0.000 1.282 147 I CB 0.171 38.229 38.000 0.097 0.000 1.409 147 I HN 0.665 nan 8.210 nan 0.000 0.484 148 E N 5.572 125.794 120.200 0.037 0.000 2.405 148 E HA 0.181 4.530 4.350 -0.002 0.000 0.253 148 E C 1.184 177.795 176.600 0.018 0.000 1.257 148 E CA -0.618 55.797 56.400 0.024 0.000 0.960 148 E CB 0.874 30.586 29.700 0.020 0.000 1.077 148 E HN 0.448 nan 8.360 nan 0.000 0.512 149 R N 0.423 120.930 120.500 0.012 0.000 2.159 149 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 149 R C 1.751 178.053 176.300 0.003 0.000 1.131 149 R CA 1.607 57.711 56.100 0.007 0.000 0.982 149 R CB -0.741 29.562 30.300 0.004 0.000 0.868 149 R HN 0.593 nan 8.270 nan 0.000 0.453 150 G N 0.708 109.509 108.800 0.002 0.000 2.443 150 G HA2 0.173 4.132 3.960 -0.002 0.000 0.219 150 G HA3 0.173 4.132 3.960 -0.002 0.000 0.219 150 G C 0.805 175.700 174.900 -0.010 0.000 1.131 150 G CA 0.579 45.677 45.100 -0.004 0.000 0.775 150 G HN 0.812 nan 8.290 nan 0.000 0.547 151 G N -1.791 107.006 108.800 -0.006 0.000 2.681 151 G HA2 0.007 3.966 3.960 -0.002 0.000 0.220 151 G HA3 0.007 3.966 3.960 -0.002 0.000 0.220 151 G C -0.693 174.176 174.900 -0.051 0.000 1.353 151 G CA -0.305 44.785 45.100 -0.016 0.000 0.872 151 G HN 0.988 nan 8.290 nan 0.000 0.557 152 V N 0.777 120.630 119.914 -0.102 0.000 2.577 152 V HA 0.517 4.635 4.120 -0.002 0.000 0.303 152 V C 0.271 176.243 176.094 -0.203 0.000 1.042 152 V CA -0.413 61.753 62.300 -0.223 0.000 0.872 152 V CB 1.783 33.303 31.823 -0.505 0.000 0.998 152 V HN 0.897 nan 8.190 nan 0.000 0.423 153 N N 3.228 121.825 118.700 -0.172 0.000 2.462 153 N HA 0.424 5.163 4.740 -0.002 0.000 0.242 153 N C 0.631 176.041 175.510 -0.167 0.000 1.010 153 N CA -0.046 52.929 53.050 -0.125 0.000 0.939 153 N CB 1.447 39.893 38.487 -0.069 0.000 1.127 153 N HN 0.837 nan 8.380 nan 0.000 0.509 154 A N 2.884 125.601 122.820 -0.171 0.000 2.307 154 A HA 0.097 4.415 4.320 -0.002 0.000 0.218 154 A C 0.649 178.193 177.584 -0.066 0.000 1.228 154 A CA -0.098 51.846 52.037 -0.154 0.000 0.857 154 A CB -0.085 18.830 19.000 -0.142 0.000 0.897 154 A HN 0.595 nan 8.150 nan 0.000 0.495 155 T N 0.508 115.032 114.554 -0.049 0.000 2.905 155 T HA 0.365 4.714 4.350 -0.002 0.000 0.299 155 T C 1.473 176.159 174.700 -0.022 0.000 1.024 155 T CA 1.428 63.513 62.100 -0.025 0.000 1.151 155 T CB 0.479 69.339 68.868 -0.012 0.000 0.987 155 T HN 1.342 nan 8.240 nan 0.000 0.535 156 G N 2.503 111.292 108.800 -0.018 0.000 2.213 156 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.236 156 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.236 156 G C 0.069 174.953 174.900 -0.027 0.000 0.991 156 G CA -0.358 44.732 45.100 -0.017 0.000 0.629 156 G HN 0.664 nan 8.290 nan 0.000 0.517 157 L N 0.649 121.852 121.223 -0.033 0.000 2.357 157 L HA 0.607 4.946 4.340 -0.002 0.000 0.273 157 L C 1.964 178.803 176.870 -0.052 0.000 1.080 157 L CA -0.135 54.670 54.840 -0.059 0.000 0.803 157 L CB 1.213 43.247 42.059 -0.041 0.000 1.174 157 L HN 0.113 nan 8.230 nan 0.000 0.443 158 G N 1.631 110.369 108.800 -0.104 0.000 2.394 158 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.214 158 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.214 158 G C 0.005 174.947 174.900 0.070 0.000 1.176 158 G CA 0.769 45.851 45.100 -0.030 0.000 0.786 158 G HN 0.650 nan 8.290 nan 0.000 0.533 159 Y N -3.068 117.271 120.300 0.066 0.000 2.588 159 Y HA 0.730 5.278 4.550 -0.002 0.000 0.343 159 Y C -1.765 174.235 175.900 0.167 0.000 1.065 159 Y CA -3.198 54.958 58.100 0.093 0.000 1.038 159 Y CB 1.183 39.673 38.460 0.050 0.000 1.297 159 Y HN -0.036 nan 8.280 nan 0.000 0.467 160 F N 2.572 122.658 119.950 0.227 0.000 2.460 160 F HA 0.623 5.148 4.527 -0.003 0.000 0.341 160 F C -1.693 174.234 175.800 0.212 0.000 1.130 160 F CA -0.958 57.141 58.000 0.165 0.000 0.962 160 F CB 1.054 40.099 39.000 0.074 0.000 1.171 160 F HN 0.611 nan 8.300 nan 0.000 0.436 161 D N 4.802 125.031 120.400 -0.285 0.000 2.362 161 D HA 0.535 5.174 4.640 -0.002 0.000 0.247 161 D C -1.095 174.841 176.300 -0.606 0.000 1.050 161 D CA -0.132 53.663 54.000 -0.341 0.000 0.839 161 D CB 2.690 43.428 40.800 -0.104 0.000 1.283 161 D HN 0.261 nan 8.370 nan 0.000 0.477 162 V N 2.394 121.991 119.914 -0.528 0.000 2.407 162 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 162 V C -0.401 175.504 176.094 -0.315 0.000 1.018 162 V CA -0.709 61.352 62.300 -0.399 0.000 0.842 162 V CB 1.831 33.471 31.823 -0.305 0.000 0.996 162 V HN 0.308 nan 8.190 nan 0.000 0.426 163 V N 4.331 124.070 119.914 -0.291 0.000 2.419 163 V HA 0.928 5.047 4.120 -0.002 0.000 0.287 163 V C 0.114 176.100 176.094 -0.181 0.000 1.017 163 V CA -0.114 61.991 62.300 -0.326 0.000 0.844 163 V CB 1.186 32.694 31.823 -0.525 0.000 1.011 163 V HN 1.037 nan 8.190 nan 0.000 0.429 164 A N 4.000 126.740 122.820 -0.132 0.000 2.588 164 A HA 0.833 5.152 4.320 -0.002 0.000 0.290 164 A C 0.355 177.910 177.584 -0.050 0.000 1.136 164 A CA -0.639 51.355 52.037 -0.071 0.000 0.681 164 A CB 1.603 20.572 19.000 -0.052 0.000 1.282 164 A HN 0.532 nan 8.150 nan 0.000 0.421 165 R N -0.587 119.897 120.500 -0.026 0.000 2.062 165 R HA 0.200 4.539 4.340 -0.002 0.000 0.229 165 R C 0.047 176.341 176.300 -0.010 0.000 1.128 165 R CA 1.780 57.870 56.100 -0.015 0.000 0.960 165 R CB -0.379 29.918 30.300 -0.006 0.000 0.855 165 R HN 0.624 nan 8.270 nan 0.000 0.432 166 L N -0.345 120.876 121.223 -0.004 0.000 2.354 166 L HA 0.551 4.890 4.340 -0.002 0.000 0.264 166 L C -1.196 175.677 176.870 0.005 0.000 1.008 166 L CA -1.366 53.479 54.840 0.008 0.000 0.819 166 L CB 2.671 44.741 42.059 0.018 0.000 1.339 166 L HN -0.266 nan 8.230 nan 0.000 0.420 167 V N 1.436 121.358 119.914 0.013 0.000 2.686 167 V HA 0.425 4.544 4.120 -0.002 0.000 0.306 167 V C -0.689 175.421 176.094 0.026 0.000 1.065 167 V CA -0.868 61.440 62.300 0.012 0.000 0.894 167 V CB 2.152 33.972 31.823 -0.004 0.000 1.004 167 V HN 0.639 nan 8.190 nan 0.000 0.424 168 K N 4.909 125.327 120.400 0.030 0.000 2.323 168 K HA 0.716 5.035 4.320 -0.002 0.000 0.259 168 K C -1.351 175.269 176.600 0.034 0.000 0.947 168 K CA -0.561 55.744 56.287 0.030 0.000 0.819 168 K CB 2.207 34.726 32.500 0.031 0.000 1.109 168 K HN 0.513 nan 8.250 nan 0.000 0.429 169 L N 3.857 125.096 121.223 0.027 0.000 2.337 169 L HA 0.303 4.641 4.340 -0.002 0.000 0.269 169 L C 0.185 177.068 176.870 0.023 0.000 1.018 169 L CA -0.184 54.677 54.840 0.035 0.000 0.876 169 L CB 1.025 43.105 42.059 0.036 0.000 1.236 169 L HN 0.608 nan 8.230 nan 0.000 0.436 170 Q N 1.943 121.758 119.800 0.026 0.000 2.157 170 Q HA 0.390 4.729 4.340 -0.002 0.000 0.229 170 Q C 0.410 176.420 176.000 0.017 0.000 0.827 170 Q CA -0.356 55.457 55.803 0.017 0.000 1.055 170 Q CB 1.892 30.639 28.738 0.016 0.000 1.157 170 Q HN 0.755 nan 8.270 nan 0.000 0.482 171 G N -0.116 108.698 108.800 0.023 0.000 2.646 171 G HA2 0.627 4.586 3.960 -0.002 0.000 0.291 171 G HA3 0.627 4.586 3.960 -0.002 0.000 0.291 171 G C -1.622 173.292 174.900 0.024 0.000 1.445 171 G CA -0.581 44.530 45.100 0.018 0.000 0.814 171 G HN 0.112 nan 8.290 nan 0.000 0.495 172 A N -0.461 122.368 122.820 0.016 0.000 2.371 172 A HA 0.664 4.983 4.320 -0.002 0.000 0.257 172 A C -0.180 177.414 177.584 0.018 0.000 1.089 172 A CA -0.304 51.747 52.037 0.023 0.000 0.794 172 A CB 0.950 19.961 19.000 0.018 0.000 1.029 172 A HN 1.274 nan 8.150 nan 0.000 0.488 173 V N 2.660 122.598 119.914 0.040 0.000 2.378 173 V HA 0.641 4.760 4.120 -0.002 0.000 0.288 173 V C 0.068 176.190 176.094 0.047 0.000 1.016 173 V CA 0.294 62.605 62.300 0.018 0.000 0.840 173 V CB 0.760 32.641 31.823 0.097 0.000 0.994 173 V HN 1.264 nan 8.190 nan 0.000 0.431 174 S N 3.314 119.023 115.700 0.016 0.000 2.615 174 S HA 0.766 5.235 4.470 -0.002 0.000 0.269 174 S C -0.799 173.824 174.600 0.039 0.000 1.161 174 S CA -0.771 57.483 58.200 0.090 0.000 0.817 174 S CB 2.172 65.474 63.200 0.169 0.000 1.131 174 S HN 0.457 nan 8.310 nan 0.000 0.467 175 S N 0.401 116.145 115.700 0.074 0.000 2.621 175 S HA 0.555 5.024 4.470 -0.002 0.000 0.302 175 S C -0.569 174.111 174.600 0.132 0.000 1.093 175 S CA -1.041 57.184 58.200 0.042 0.000 1.017 175 S CB 1.014 64.199 63.200 -0.026 0.000 1.077 175 S HN 0.670 nan 8.310 nan 0.000 0.517 176 K N 1.257 121.703 120.400 0.078 0.000 2.295 176 K HA 0.149 4.468 4.320 -0.002 0.000 0.270 176 K C 0.036 176.704 176.600 0.113 0.000 1.011 176 K CA -0.355 55.979 56.287 0.079 0.000 0.953 176 K CB 0.288 32.810 32.500 0.037 0.000 0.956 176 K HN 0.418 nan 8.250 nan 0.000 0.477 177 Q N 0.535 120.388 119.800 0.088 0.000 2.263 177 Q HA 0.012 4.350 4.340 -0.002 0.000 0.289 177 Q C 0.799 176.843 176.000 0.073 0.000 1.061 177 Q CA 1.775 57.627 55.803 0.082 0.000 0.927 177 Q CB 0.067 28.809 28.738 0.008 0.000 1.154 177 Q HN 0.810 nan 8.270 nan 0.000 0.378 178 G N 2.424 111.283 108.800 0.097 0.000 2.184 178 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 178 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 178 G C 0.023 174.952 174.900 0.048 0.000 0.975 178 G CA 0.538 45.676 45.100 0.063 0.000 0.642 178 G HN 0.503 nan 8.290 nan 0.000 0.536 179 K N 0.492 120.923 120.400 0.052 0.000 2.210 179 K HA 0.657 4.976 4.320 -0.002 0.000 0.236 179 K C -2.324 174.285 176.600 0.014 0.000 1.016 179 K CA -2.401 53.903 56.287 0.028 0.000 0.913 179 K CB 0.159 32.674 32.500 0.026 0.000 1.141 179 K HN -0.016 nan 8.250 nan 0.000 0.462 180 P HA 0.036 nan 4.420 nan 0.000 0.266 180 P C -0.912 176.370 177.300 -0.030 0.000 1.215 180 P CA -0.316 62.778 63.100 -0.011 0.000 0.763 180 P CB 0.292 31.988 31.700 -0.007 0.000 0.806 181 L N 3.960 125.148 121.223 -0.058 0.000 2.276 181 L HA 0.545 4.884 4.340 -0.002 0.000 0.286 181 L C 0.116 176.940 176.870 -0.077 0.000 1.061 181 L CA -0.731 54.038 54.840 -0.118 0.000 0.807 181 L CB 0.350 42.270 42.059 -0.231 0.000 1.177 181 L HN 0.408 nan 8.230 nan 0.000 0.429 182 A N 3.868 126.655 122.820 -0.055 0.000 2.371 182 A HA 0.349 4.668 4.320 -0.002 0.000 0.257 182 A C -0.141 177.468 177.584 0.041 0.000 1.089 182 A CA -0.548 51.500 52.037 0.017 0.000 0.794 182 A CB -0.090 18.939 19.000 0.048 0.000 1.029 182 A HN 0.750 nan 8.150 nan 0.000 0.488 183 D N 0.263 120.740 120.400 0.127 0.000 2.382 183 D HA 0.414 5.053 4.640 -0.002 0.000 0.240 183 D C -0.242 176.175 176.300 0.196 0.000 1.146 183 D CA 0.780 54.881 54.000 0.169 0.000 0.897 183 D CB 0.730 41.665 40.800 0.225 0.000 1.197 183 D HN 0.373 nan 8.370 nan 0.000 0.432 184 I N 0.719 121.385 120.570 0.160 0.000 2.466 184 I HA 0.511 4.680 4.170 -0.002 0.000 0.289 184 I C -0.511 175.660 176.117 0.089 0.000 1.026 184 I CA -0.772 60.631 61.300 0.171 0.000 1.078 184 I CB 1.939 40.043 38.000 0.173 0.000 1.249 184 I HN 0.265 nan 8.210 nan 0.000 0.429 185 A N 6.060 128.895 122.820 0.025 0.000 2.374 185 A HA 0.835 5.153 4.320 -0.002 0.000 0.305 185 A C -1.151 176.367 177.584 -0.111 0.000 1.053 185 A CA -0.526 51.488 52.037 -0.038 0.000 0.726 185 A CB 1.648 20.615 19.000 -0.055 0.000 1.229 185 A HN 0.405 nan 8.150 nan 0.000 0.431 186 V N 2.883 122.746 119.914 -0.085 0.000 2.407 186 V HA 0.494 4.613 4.120 -0.002 0.000 0.291 186 V C -0.637 175.389 176.094 -0.113 0.000 1.018 186 V CA -0.468 61.766 62.300 -0.111 0.000 0.842 186 V CB 1.504 33.298 31.823 -0.049 0.000 0.996 186 V HN 0.653 nan 8.190 nan 0.000 0.426 187 V N 4.497 124.304 119.914 -0.179 0.000 2.409 187 V HA 0.805 4.924 4.120 -0.002 0.000 0.290 187 V C 0.275 176.286 176.094 -0.139 0.000 1.017 187 V CA -0.386 61.813 62.300 -0.168 0.000 0.841 187 V CB 1.530 33.175 31.823 -0.297 0.000 1.003 187 V HN 0.961 nan 8.190 nan 0.000 0.426 188 A N 3.606 126.383 122.820 -0.073 0.000 2.337 188 A HA 1.056 5.375 4.320 -0.002 0.000 0.331 188 A C 0.390 177.956 177.584 -0.030 0.000 1.137 188 A CA 0.048 52.056 52.037 -0.048 0.000 0.807 188 A CB 1.574 20.562 19.000 -0.021 0.000 1.250 188 A HN 2.044 nan 8.150 nan 0.000 0.468 189 G N -1.102 107.684 108.800 -0.023 0.000 2.462 189 G HA2 0.497 4.455 3.960 -0.002 0.000 0.685 189 G HA3 0.497 4.455 3.960 -0.002 0.000 0.685 189 G C -0.094 174.800 174.900 -0.010 0.000 1.295 189 G CA -0.202 44.891 45.100 -0.011 0.000 0.941 189 G HN 2.175 nan 8.290 nan 0.000 0.554 190 A N 1.004 123.823 122.820 -0.003 0.000 2.437 190 A HA 0.654 4.973 4.320 -0.002 0.000 0.303 190 A C 0.344 177.932 177.584 0.008 0.000 1.324 190 A CA -0.074 51.964 52.037 0.002 0.000 0.983 190 A CB -0.297 18.705 19.000 0.003 0.000 1.142 190 A HN 0.757 nan 8.150 nan 0.000 0.541 191 N N 1.120 119.829 118.700 0.014 0.000 2.242 191 N HA 0.331 5.070 4.740 -0.002 0.000 0.292 191 N C -0.885 174.654 175.510 0.048 0.000 1.125 191 N CA -0.678 52.392 53.050 0.033 0.000 0.783 191 N CB 2.179 40.694 38.487 0.047 0.000 1.558 191 N HN 0.739 nan 8.380 nan 0.000 0.472 192 R N 1.412 121.944 120.500 0.053 0.000 2.254 192 R HA 0.237 4.576 4.340 -0.002 0.000 0.318 192 R C -1.341 175.031 176.300 0.119 0.000 1.031 192 R CA -0.330 55.809 56.100 0.065 0.000 0.905 192 R CB 0.364 30.683 30.300 0.032 0.000 1.050 192 R HN 0.526 nan 8.270 nan 0.000 0.456 193 Y N 3.416 123.702 120.300 -0.023 0.000 2.342 193 Y HA 0.208 4.757 4.550 -0.003 0.000 0.338 193 Y C -0.864 175.024 175.900 -0.019 0.000 0.965 193 Y CA -1.148 56.933 58.100 -0.032 0.000 1.159 193 Y CB 1.216 39.653 38.460 -0.037 0.000 1.157 193 Y HN 0.699 nan 8.280 nan 0.000 0.486 194 D N 3.167 123.391 120.400 -0.293 0.000 2.317 194 D HA 0.055 4.694 4.640 -0.002 0.000 0.252 194 D C 0.952 177.042 176.300 -0.350 0.000 1.174 194 D CA 0.340 54.200 54.000 -0.233 0.000 0.866 194 D CB 0.677 41.356 40.800 -0.202 0.000 1.127 194 D HN 0.766 nan 8.370 nan 0.000 0.467 195 H N 3.575 122.525 119.070 -0.200 0.000 2.389 195 H HA -0.039 4.517 4.556 0.000 0.000 0.299 195 H C 1.719 176.960 175.328 -0.145 0.000 1.081 195 H CA 2.027 57.996 56.048 -0.132 0.000 1.345 195 H CB 0.364 30.115 29.762 -0.019 0.000 1.393 195 H HN 0.458 nan 8.280 nan 0.000 0.520 196 A N -0.639 122.115 122.820 -0.110 0.000 1.929 196 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 196 A C 2.384 179.844 177.584 -0.207 0.000 1.176 196 A CA 1.736 53.698 52.037 -0.126 0.000 0.628 196 A CB -0.722 18.255 19.000 -0.039 0.000 0.816 196 A HN 0.642 nan 8.150 nan 0.000 0.444 197 T N -4.458 109.946 114.554 -0.249 0.000 3.044 197 T HA 0.184 4.532 4.350 -0.002 0.000 0.250 197 T C 0.722 175.209 174.700 -0.355 0.000 1.081 197 T CA 0.329 62.278 62.100 -0.252 0.000 1.040 197 T CB -0.222 68.526 68.868 -0.199 0.000 0.962 197 T HN 0.491 nan 8.240 nan 0.000 0.506 198 R N 1.104 121.271 120.500 -0.554 0.000 3.416 198 R HA -0.118 4.221 4.340 -0.002 0.000 0.263 198 R C -0.850 175.084 176.300 -0.611 0.000 1.053 198 R CA 0.258 55.896 56.100 -0.770 0.000 0.705 198 R CB -1.244 28.759 30.300 -0.494 0.000 1.124 198 R HN 0.354 nan 8.270 nan 0.000 0.444 199 R N 0.267 120.424 120.500 -0.570 0.000 2.460 199 R HA 0.622 4.961 4.340 -0.002 0.000 0.303 199 R C 0.002 176.179 176.300 -0.206 0.000 0.968 199 R CA -0.511 55.421 56.100 -0.280 0.000 0.889 199 R CB 1.777 31.968 30.300 -0.182 0.000 1.123 199 R HN 0.253 nan 8.270 nan 0.000 0.455 200 A N 1.670 124.504 122.820 0.024 0.000 2.292 200 A HA 0.560 4.879 4.320 -0.002 0.000 0.319 200 A C -0.110 177.499 177.584 0.041 0.000 1.206 200 A CA -0.533 51.581 52.037 0.129 0.000 0.835 200 A CB 0.702 19.818 19.000 0.194 0.000 1.164 200 A HN 0.715 nan 8.150 nan 0.000 0.505 201 T N 0.970 115.544 114.554 0.033 0.000 2.812 201 T HA 0.668 5.017 4.350 -0.002 0.000 0.282 201 T C -3.053 171.659 174.700 0.020 0.000 0.990 201 T CA -2.201 59.907 62.100 0.014 0.000 0.960 201 T CB 1.430 70.297 68.868 -0.002 0.000 0.948 201 T HN 0.294 nan 8.240 nan 0.000 0.438 202 P HA 0.315 nan 4.420 nan 0.000 0.265 202 P C -0.300 177.006 177.300 0.010 0.000 1.193 202 P CA -0.375 62.732 63.100 0.012 0.000 0.765 202 P CB 0.264 31.968 31.700 0.007 0.000 0.823 203 I N -1.108 119.468 120.570 0.010 0.000 3.002 203 I HA 0.840 5.008 4.170 -0.002 0.000 0.310 203 I C -0.590 175.530 176.117 0.006 0.000 1.087 203 I CA -1.849 59.456 61.300 0.008 0.000 1.017 203 I CB 2.261 40.267 38.000 0.012 0.000 1.226 203 I HN 0.185 nan 8.210 nan 0.000 0.443 204 A N 2.556 125.379 122.820 0.005 0.000 2.425 204 A HA 0.775 5.094 4.320 -0.002 0.000 0.249 204 A C 0.050 177.637 177.584 0.005 0.000 1.084 204 A CA 0.183 52.223 52.037 0.004 0.000 0.781 204 A CB 0.176 19.178 19.000 0.003 0.000 1.019 204 A HN 1.203 nan 8.150 nan 0.000 0.490 205 A N 1.057 123.879 122.820 0.003 0.000 2.479 205 A HA 0.692 5.011 4.320 -0.002 0.000 0.296 205 A C 1.011 178.596 177.584 0.003 0.000 1.121 205 A CA -0.088 51.951 52.037 0.004 0.000 0.743 205 A CB 0.900 19.902 19.000 0.003 0.000 1.323 205 A HN 1.534 nan 8.150 nan 0.000 0.415 206 G N -0.742 108.061 108.800 0.004 0.000 2.511 206 G HA2 0.448 4.407 3.960 -0.002 0.000 0.217 206 G HA3 0.448 4.407 3.960 -0.002 0.000 0.217 206 G C 0.532 175.433 174.900 0.002 0.000 1.133 206 G CA 1.410 46.512 45.100 0.004 0.000 0.792 206 G HN 1.649 nan 8.290 nan 0.000 0.539 207 A N -0.461 122.360 122.820 0.002 0.000 2.594 207 A HA 0.714 5.033 4.320 -0.002 0.000 0.291 207 A C 0.028 177.611 177.584 -0.001 0.000 1.105 207 A CA -0.873 51.164 52.037 0.001 0.000 0.694 207 A CB 0.948 19.948 19.000 0.001 0.000 1.291 207 A HN 0.408 nan 8.150 nan 0.000 0.410 208 R N 0.185 120.683 120.500 -0.003 0.000 2.738 208 R HA 0.393 4.732 4.340 -0.002 0.000 0.268 208 R C 0.892 177.189 176.300 -0.004 0.000 1.062 208 R CA 0.436 56.533 56.100 -0.006 0.000 1.158 208 R CB 0.325 30.619 30.300 -0.009 0.000 1.046 208 R HN 0.810 nan 8.270 nan 0.000 0.493 209 G N 0.325 109.122 108.800 -0.006 0.000 2.408 209 G HA2 0.230 4.189 3.960 -0.002 0.000 0.215 209 G HA3 0.230 4.189 3.960 -0.002 0.000 0.215 209 G C 0.144 175.041 174.900 -0.005 0.000 1.156 209 G CA 0.562 45.660 45.100 -0.004 0.000 0.793 209 G HN 0.930 nan 8.290 nan 0.000 0.535 210 A N -1.838 120.975 122.820 -0.012 0.000 2.511 210 A HA 0.762 5.081 4.320 -0.002 0.000 0.293 210 A C -0.455 177.111 177.584 -0.030 0.000 1.098 210 A CA -0.000 52.026 52.037 -0.018 0.000 0.643 210 A CB -0.012 18.976 19.000 -0.020 0.000 1.302 210 A HN 1.272 nan 8.150 nan 0.000 0.446 211 A N 0.077 122.874 122.820 -0.038 0.000 2.425 211 A HA 0.633 4.952 4.320 -0.002 0.000 0.242 211 A C 0.905 178.450 177.584 -0.065 0.000 1.077 211 A CA 0.377 52.387 52.037 -0.045 0.000 0.781 211 A CB -0.394 18.579 19.000 -0.045 0.000 1.020 211 A HN 2.526 nan 8.150 nan 0.000 0.494 212 A N 0.319 123.105 122.820 -0.056 0.000 2.584 212 A HA 0.444 4.763 4.320 -0.002 0.000 0.239 212 A C 1.722 179.245 177.584 -0.101 0.000 1.043 212 A CA 1.027 53.024 52.037 -0.066 0.000 0.756 212 A CB -0.937 18.035 19.000 -0.047 0.000 0.963 212 A HN 2.780 nan 8.150 nan 0.000 0.511 213 G N 0.818 109.537 108.800 -0.136 0.000 2.234 213 G HA2 0.093 4.052 3.960 -0.002 0.000 0.260 213 G HA3 0.093 4.052 3.960 -0.002 0.000 0.260 213 G C 0.736 175.386 174.900 -0.417 0.000 0.987 213 G CA 0.796 45.767 45.100 -0.216 0.000 0.625 213 G HN 2.241 nan 8.290 nan 0.000 0.532 214 A N -0.594 122.028 122.820 -0.329 0.000 2.327 214 A HA 0.673 4.992 4.320 -0.002 0.000 0.255 214 A C -0.234 177.074 177.584 -0.461 0.000 1.099 214 A CA -0.086 51.718 52.037 -0.389 0.000 0.801 214 A CB 0.325 19.233 19.000 -0.153 0.000 1.062 214 A HN 0.728 nan 8.150 nan 0.000 0.496 215 Y N 0.097 120.398 120.300 0.002 0.000 2.353 215 Y HA 0.453 5.002 4.550 -0.002 0.000 0.340 215 Y C 1.225 177.124 175.900 -0.000 0.000 0.972 215 Y CA 0.014 58.115 58.100 0.002 0.000 1.157 215 Y CB 1.303 39.765 38.460 0.004 0.000 1.157 215 Y HN 0.710 nan 8.280 nan 0.000 0.495 216 A N 3.900 126.794 122.820 0.124 0.000 1.968 216 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 216 A C 0.579 178.205 177.584 0.070 0.000 1.169 216 A CA 1.078 53.157 52.037 0.070 0.000 0.638 216 A CB -0.207 18.816 19.000 0.039 0.000 0.812 216 A HN 0.679 nan 8.150 nan 0.000 0.446 217 I N -0.054 120.572 120.570 0.092 0.000 2.436 217 I HA 0.332 4.501 4.170 -0.002 0.000 0.289 217 I C -1.481 174.671 176.117 0.058 0.000 1.010 217 I CA -0.605 60.729 61.300 0.056 0.000 1.098 217 I CB 2.024 40.043 38.000 0.032 0.000 1.266 217 I HN -0.032 nan 8.210 nan 0.000 0.434 218 D N 5.205 125.622 120.400 0.029 0.000 2.473 218 D HA 0.451 5.090 4.640 -0.002 0.000 0.253 218 D C -0.391 175.889 176.300 -0.034 0.000 1.233 218 D CA -0.138 53.843 54.000 -0.032 0.000 0.908 218 D CB 1.839 42.650 40.800 0.017 0.000 1.170 218 D HN 0.651 nan 8.370 nan 0.000 0.558 219 G N 1.865 110.630 108.800 -0.057 0.000 2.372 219 G HA2 0.526 4.485 3.960 -0.002 0.000 0.323 219 G HA3 0.526 4.485 3.960 -0.002 0.000 0.323 219 G C 0.414 175.285 174.900 -0.050 0.000 1.152 219 G CA -0.517 44.563 45.100 -0.033 0.000 0.906 219 G HN 0.391 nan 8.290 nan 0.000 0.460 220 T N -0.532 114.004 114.554 -0.030 0.000 2.810 220 T HA 0.507 4.856 4.350 -0.002 0.000 0.277 220 T C 1.946 176.633 174.700 -0.021 0.000 0.973 220 T CA 0.332 62.414 62.100 -0.030 0.000 0.949 220 T CB 1.276 70.134 68.868 -0.018 0.000 1.075 220 T HN 0.827 nan 8.240 nan 0.000 0.537 221 A N 0.263 123.071 122.820 -0.019 0.000 1.986 221 A HA 0.120 4.439 4.320 -0.002 0.000 0.220 221 A C 2.545 180.125 177.584 -0.007 0.000 1.171 221 A CA 1.899 53.928 52.037 -0.013 0.000 0.640 221 A CB -1.572 17.420 19.000 -0.013 0.000 0.811 221 A HN 1.236 nan 8.150 nan 0.000 0.451 222 A N -0.661 122.156 122.820 -0.004 0.000 2.119 222 A HA 0.270 4.589 4.320 -0.002 0.000 0.217 222 A C 1.859 179.448 177.584 0.007 0.000 1.153 222 A CA 1.168 53.205 52.037 0.001 0.000 0.692 222 A CB -0.783 18.218 19.000 0.002 0.000 0.799 222 A HN 0.810 nan 8.150 nan 0.000 0.458 223 G N 0.034 108.839 108.800 0.009 0.000 3.474 223 G HA2 0.444 4.403 3.960 -0.002 0.000 0.269 223 G HA3 0.444 4.403 3.960 -0.002 0.000 0.269 223 G C 0.465 175.381 174.900 0.027 0.000 1.339 223 G CA 0.342 45.454 45.100 0.020 0.000 1.258 223 G HN 0.679 nan 8.290 nan 0.000 0.560 224 A N 0.543 123.377 122.820 0.024 0.000 2.483 224 A HA 0.661 4.980 4.320 -0.002 0.000 0.238 224 A C 0.294 177.913 177.584 0.058 0.000 1.070 224 A CA 0.319 52.376 52.037 0.033 0.000 0.770 224 A CB 0.285 19.297 19.000 0.020 0.000 1.008 224 A HN 0.421 nan 8.150 nan 0.000 0.497 225 M N 1.383 121.031 119.600 0.080 0.000 2.457 225 M HA 0.405 4.884 4.480 -0.002 0.000 0.300 225 M C -1.445 174.964 176.300 0.182 0.000 1.141 225 M CA -0.299 55.069 55.300 0.114 0.000 0.901 225 M CB 2.336 34.995 32.600 0.100 0.000 1.687 225 M HN 0.722 nan 8.290 nan 0.000 0.449 226 Y N 1.058 121.372 120.300 0.023 0.000 2.322 226 Y HA 0.762 5.311 4.550 -0.002 0.000 0.324 226 Y C -0.899 175.016 175.900 0.024 0.000 1.027 226 Y CA -0.739 57.370 58.100 0.014 0.000 1.179 226 Y CB 1.603 40.065 38.460 0.002 0.000 1.136 226 Y HN 0.745 nan 8.280 nan 0.000 0.449 227 G N 4.798 113.456 108.800 -0.238 0.000 2.704 227 G HA2 0.233 4.191 3.960 -0.002 0.000 0.293 227 G HA3 0.233 4.191 3.960 -0.002 0.000 0.293 227 G C -0.449 174.299 174.900 -0.252 0.000 1.421 227 G CA -0.858 44.103 45.100 -0.231 0.000 0.870 227 G HN 0.631 nan 8.290 nan 0.000 0.492 228 K N -0.742 119.526 120.400 -0.220 0.000 2.032 228 K HA -0.059 4.260 4.320 -0.002 0.000 0.209 228 K C 0.106 176.436 176.600 -0.450 0.000 1.048 228 K CA 1.246 57.363 56.287 -0.283 0.000 0.927 228 K CB -0.134 32.263 32.500 -0.171 0.000 0.712 228 K HN 0.645 nan 8.250 nan 0.000 0.441 229 H N -1.198 117.859 119.070 -0.023 0.000 2.637 229 H HA 0.419 4.974 4.556 -0.002 0.000 0.363 229 H C -1.118 174.213 175.328 0.006 0.000 1.131 229 H CA -0.700 55.346 56.048 -0.005 0.000 1.183 229 H CB 1.861 31.623 29.762 0.000 0.000 1.637 229 H HN -0.024 nan 8.280 nan 0.000 0.531 230 I N 2.290 122.932 120.570 0.120 0.000 2.406 230 I HA 0.357 4.525 4.170 -0.002 0.000 0.290 230 I C -0.501 175.660 176.117 0.073 0.000 0.999 230 I CA -0.391 60.959 61.300 0.085 0.000 1.124 230 I CB 1.885 39.924 38.000 0.065 0.000 1.289 230 I HN 0.549 nan 8.210 nan 0.000 0.441 231 T N 7.171 121.757 114.554 0.053 0.000 2.841 231 T HA 0.601 4.949 4.350 -0.002 0.000 0.285 231 T C -0.487 174.222 174.700 0.015 0.000 0.991 231 T CA -0.502 61.616 62.100 0.030 0.000 0.966 231 T CB 1.303 70.180 68.868 0.015 0.000 0.962 231 T HN 0.270 nan 8.240 nan 0.000 0.438 232 L N 3.215 124.446 121.223 0.014 0.000 2.325 232 L HA 0.816 5.155 4.340 -0.002 0.000 0.281 232 L C -0.802 176.070 176.870 0.003 0.000 1.004 232 L CA -1.112 53.732 54.840 0.005 0.000 0.823 232 L CB 1.758 43.825 42.059 0.013 0.000 1.236 232 L HN 0.313 nan 8.230 nan 0.000 0.415 233 V N 1.678 121.587 119.914 -0.007 0.000 2.638 233 V HA 0.506 4.625 4.120 -0.002 0.000 0.306 233 V C -0.452 175.639 176.094 -0.006 0.000 1.052 233 V CA -0.413 61.885 62.300 -0.003 0.000 0.885 233 V CB 2.147 33.969 31.823 -0.002 0.000 0.999 233 V HN 0.776 nan 8.190 nan 0.000 0.424 234 S N 2.034 117.737 115.700 0.005 0.000 2.647 234 S HA 0.454 4.923 4.470 -0.002 0.000 0.300 234 S C 0.697 175.301 174.600 0.007 0.000 1.129 234 S CA 0.144 58.349 58.200 0.007 0.000 1.029 234 S CB 1.716 64.929 63.200 0.022 0.000 1.007 234 S HN 0.987 nan 8.310 nan 0.000 0.484 235 S N 2.674 118.376 115.700 0.003 0.000 2.502 235 S HA 0.239 4.708 4.470 -0.002 0.000 0.215 235 S C -0.109 174.492 174.600 0.002 0.000 1.009 235 S CA -0.224 57.978 58.200 0.004 0.000 0.908 235 S CB -0.184 63.020 63.200 0.007 0.000 0.801 235 S HN 0.652 nan 8.310 nan 0.000 0.505 236 D N 3.224 123.624 120.400 0.000 0.000 2.383 236 D HA 0.256 4.895 4.640 -0.002 0.000 0.252 236 D C -0.157 176.140 176.300 -0.005 0.000 1.166 236 D CA 0.347 54.345 54.000 -0.003 0.000 0.879 236 D CB 1.388 42.185 40.800 -0.005 0.000 1.164 236 D HN 0.232 nan 8.370 nan 0.000 0.462 237 S N 1.315 117.011 115.700 -0.006 0.000 2.537 237 S HA 0.329 4.798 4.470 -0.002 0.000 0.286 237 S C 1.413 176.004 174.600 -0.014 0.000 1.299 237 S CA 0.663 58.858 58.200 -0.008 0.000 1.067 237 S CB 0.095 63.291 63.200 -0.007 0.000 0.864 237 S HN 0.702 nan 8.310 nan 0.000 0.494 238 G N 3.147 111.938 108.800 -0.016 0.000 2.199 238 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.254 238 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.254 238 G C -0.251 174.623 174.900 -0.044 0.000 0.982 238 G CA 0.269 45.352 45.100 -0.028 0.000 0.632 238 G HN 0.705 nan 8.290 nan 0.000 0.529 239 L N 1.099 122.302 121.223 -0.033 0.000 2.343 239 L HA 0.768 5.107 4.340 -0.002 0.000 0.275 239 L C 1.098 177.963 176.870 -0.009 0.000 1.056 239 L CA 0.260 55.074 54.840 -0.044 0.000 0.804 239 L CB 1.532 43.578 42.059 -0.023 0.000 1.203 239 L HN 0.277 nan 8.230 nan 0.000 0.440 240 G N 0.913 109.713 108.800 0.001 0.000 2.434 240 G HA2 0.586 4.545 3.960 -0.002 0.000 0.330 240 G HA3 0.586 4.545 3.960 -0.002 0.000 0.330 240 G C -1.327 173.721 174.900 0.247 0.000 1.155 240 G CA -0.447 44.742 45.100 0.149 0.000 0.917 240 G HN 0.334 nan 8.290 nan 0.000 0.493 241 V N 1.108 121.137 119.914 0.193 0.000 2.347 241 V HA 0.476 4.595 4.120 -0.002 0.000 0.280 241 V C 0.287 176.421 176.094 0.067 0.000 1.021 241 V CA -0.670 61.704 62.300 0.123 0.000 0.847 241 V CB 1.018 32.878 31.823 0.061 0.000 0.990 241 V HN 0.750 nan 8.190 nan 0.000 0.444 242 R N 4.012 124.475 120.500 -0.062 0.000 2.393 242 R HA 0.634 4.973 4.340 -0.002 0.000 0.315 242 R C -0.877 175.328 176.300 -0.158 0.000 0.952 242 R CA -0.594 55.351 56.100 -0.259 0.000 0.842 242 R CB 1.257 31.077 30.300 -0.801 0.000 1.163 242 R HN 0.634 nan 8.270 nan 0.000 0.450 243 Q N 5.373 125.112 119.800 -0.102 0.000 2.786 243 Q HA 0.218 4.556 4.340 -0.002 0.000 0.240 243 Q C -0.894 175.076 176.000 -0.050 0.000 0.928 243 Q CA -0.196 55.572 55.803 -0.059 0.000 0.721 243 Q CB 1.266 29.991 28.738 -0.021 0.000 1.318 243 Q HN 0.865 nan 8.270 nan 0.000 0.474 244 L N 1.014 122.201 121.223 -0.060 0.000 2.446 244 L HA 0.382 4.721 4.340 -0.002 0.000 0.219 244 L C 1.218 178.074 176.870 -0.024 0.000 1.116 244 L CA 0.327 55.140 54.840 -0.045 0.000 0.844 244 L CB 0.078 42.104 42.059 -0.054 0.000 0.970 244 L HN 0.654 nan 8.230 nan 0.000 0.457 245 G N 0.333 109.123 108.800 -0.017 0.000 2.340 245 G HA2 0.124 4.083 3.960 -0.002 0.000 0.245 245 G HA3 0.124 4.083 3.960 -0.002 0.000 0.245 245 G C 0.088 174.992 174.900 0.006 0.000 1.294 245 G CA -0.207 44.892 45.100 -0.002 0.000 0.896 245 G HN 0.089 nan 8.290 nan 0.000 0.522 246 S N 0.686 116.390 115.700 0.007 0.000 2.560 246 S HA 0.168 4.637 4.470 -0.002 0.000 0.284 246 S C 0.406 175.024 174.600 0.030 0.000 1.327 246 S CA -0.035 58.172 58.200 0.012 0.000 1.055 246 S CB 0.440 63.642 63.200 0.003 0.000 0.868 246 S HN 0.394 nan 8.310 nan 0.000 0.506 247 L N 2.554 123.798 121.223 0.036 0.000 2.322 247 L HA 0.620 4.959 4.340 -0.002 0.000 0.281 247 L C 0.118 177.031 176.870 0.071 0.000 1.014 247 L CA -0.428 54.446 54.840 0.058 0.000 0.815 247 L CB 1.814 43.901 42.059 0.047 0.000 1.247 247 L HN 0.545 nan 8.230 nan 0.000 0.421 248 S N 1.715 117.488 115.700 0.122 0.000 2.571 248 S HA 0.680 5.149 4.470 -0.002 0.000 0.284 248 S C -1.134 173.598 174.600 0.221 0.000 1.128 248 S CA -0.388 57.910 58.200 0.163 0.000 0.970 248 S CB 1.717 65.010 63.200 0.155 0.000 1.039 248 S HN 0.612 nan 8.310 nan 0.000 0.485 249 S N 4.544 120.326 115.700 0.135 0.000 2.543 249 S HA 0.599 5.068 4.470 -0.002 0.000 0.271 249 S C -2.297 172.313 174.600 0.017 0.000 1.148 249 S CA -1.335 56.892 58.200 0.044 0.000 0.914 249 S CB 1.762 64.959 63.200 -0.005 0.000 1.096 249 S HN 0.517 nan 8.310 nan 0.000 0.471 250 P HA 0.023 nan 4.420 nan 0.000 0.218 250 P C 0.712 177.966 177.300 -0.077 0.000 1.149 250 P CA 1.039 64.115 63.100 -0.040 0.000 0.817 250 P CB 0.206 31.865 31.700 -0.069 0.000 0.785 251 S N -1.969 113.636 115.700 -0.157 0.000 2.663 251 S HA 0.517 4.986 4.470 -0.002 0.000 0.247 251 S C 0.580 175.162 174.600 -0.030 0.000 1.074 251 S CA 0.303 58.412 58.200 -0.153 0.000 0.955 251 S CB 0.810 63.784 63.200 -0.377 0.000 0.901 251 S HN 0.304 nan 8.310 nan 0.000 0.505 252 A N 0.966 123.779 122.820 -0.012 0.000 2.583 252 A HA 0.697 5.016 4.320 -0.002 0.000 0.298 252 A C -1.979 175.650 177.584 0.075 0.000 1.055 252 A CA -0.574 51.518 52.037 0.092 0.000 0.714 252 A CB 0.664 19.799 19.000 0.225 0.000 1.277 252 A HN 0.210 nan 8.150 nan 0.000 0.406 253 I N 1.628 122.235 120.570 0.061 0.000 2.447 253 I HA 0.529 4.698 4.170 -0.002 0.000 0.287 253 I C -0.542 175.603 176.117 0.046 0.000 1.023 253 I CA -0.294 61.038 61.300 0.054 0.000 1.083 253 I CB 2.594 40.620 38.000 0.043 0.000 1.245 253 I HN 0.606 nan 8.210 nan 0.000 0.434 254 T N 5.463 120.044 114.554 0.044 0.000 2.841 254 T HA 0.567 4.916 4.350 -0.002 0.000 0.285 254 T C -0.534 174.181 174.700 0.025 0.000 0.991 254 T CA -0.537 61.581 62.100 0.031 0.000 0.966 254 T CB 1.995 70.878 68.868 0.026 0.000 0.962 254 T HN 0.153 nan 8.240 nan 0.000 0.438 255 V N 2.449 122.376 119.914 0.021 0.000 2.487 255 V HA 0.759 4.877 4.120 -0.002 0.000 0.298 255 V C -0.189 175.914 176.094 0.016 0.000 1.028 255 V CA -0.755 61.557 62.300 0.019 0.000 0.860 255 V CB 1.897 33.733 31.823 0.021 0.000 0.991 255 V HN 0.883 nan 8.190 nan 0.000 0.427 256 S N 3.210 118.918 115.700 0.014 0.000 2.561 256 S HA 0.763 5.232 4.470 -0.002 0.000 0.303 256 S C -0.730 173.880 174.600 0.015 0.000 1.110 256 S CA -0.323 57.884 58.200 0.013 0.000 1.034 256 S CB 1.584 64.789 63.200 0.009 0.000 1.010 256 S HN 0.896 nan 8.310 nan 0.000 0.482 257 S N 2.857 118.567 115.700 0.017 0.000 2.541 257 S HA 0.426 4.895 4.470 -0.002 0.000 0.280 257 S C -0.297 174.312 174.600 0.015 0.000 1.112 257 S CA -0.554 57.659 58.200 0.020 0.000 0.925 257 S CB 1.542 64.761 63.200 0.032 0.000 1.067 257 S HN 0.735 nan 8.310 nan 0.000 0.479 258 Q N 2.244 122.051 119.800 0.012 0.000 2.280 258 Q HA 0.290 4.629 4.340 -0.002 0.000 0.202 258 Q C 0.798 176.801 176.000 0.005 0.000 0.903 258 Q CA 0.276 56.083 55.803 0.007 0.000 0.948 258 Q CB 0.614 29.354 28.738 0.003 0.000 1.058 258 Q HN 0.773 nan 8.270 nan 0.000 0.493 259 G N -0.169 108.638 108.800 0.011 0.000 3.187 259 G HA2 0.201 4.160 3.960 -0.002 0.000 0.175 259 G HA3 0.201 4.160 3.960 -0.002 0.000 0.175 259 G C -1.082 173.833 174.900 0.025 0.000 1.112 259 G CA -0.549 44.556 45.100 0.009 0.000 0.821 259 G HN 0.138 nan 8.290 nan 0.000 0.636 260 E N -0.444 119.779 120.200 0.038 0.000 2.404 260 E HA 0.394 4.743 4.350 -0.002 0.000 0.261 260 E C -0.798 175.853 176.600 0.084 0.000 1.074 260 E CA -0.103 56.336 56.400 0.066 0.000 0.917 260 E CB 0.537 30.295 29.700 0.098 0.000 0.965 260 E HN 0.234 nan 8.360 nan 0.000 0.433 261 I N 2.026 122.639 120.570 0.071 0.000 2.533 261 I HA 0.464 4.632 4.170 -0.002 0.000 0.290 261 I C -0.929 175.220 176.117 0.053 0.000 1.056 261 I CA -0.755 60.582 61.300 0.062 0.000 1.057 261 I CB 2.055 40.078 38.000 0.039 0.000 1.240 261 I HN 0.517 nan 8.210 nan 0.000 0.423 262 A N 7.801 130.642 122.820 0.035 0.000 2.457 262 A HA 0.784 5.103 4.320 -0.002 0.000 0.283 262 A C -0.990 176.580 177.584 -0.023 0.000 1.166 262 A CA -0.363 51.678 52.037 0.006 0.000 0.740 262 A CB 0.724 19.722 19.000 -0.003 0.000 1.181 262 A HN 0.634 nan 8.150 nan 0.000 0.446 263 L N 2.110 123.326 121.223 -0.010 0.000 2.313 263 L HA 0.718 5.057 4.340 -0.002 0.000 0.268 263 L C 1.322 178.183 176.870 -0.014 0.000 1.010 263 L CA -0.769 54.063 54.840 -0.013 0.000 0.814 263 L CB 1.933 43.992 42.059 0.000 0.000 1.304 263 L HN 0.777 nan 8.230 nan 0.000 0.441 264 G N -0.331 108.461 108.800 -0.015 0.000 3.229 264 G HA2 0.096 4.055 3.960 -0.002 0.000 0.165 264 G HA3 0.096 4.055 3.960 -0.002 0.000 0.165 264 G C -0.553 174.346 174.900 -0.003 0.000 1.753 264 G CA -0.280 44.814 45.100 -0.010 0.000 1.054 264 G HN 0.549 nan 8.290 nan 0.000 0.544 265 D N 1.122 121.521 120.400 -0.001 0.000 2.304 265 D HA 0.557 5.195 4.640 -0.002 0.000 0.250 265 D C 0.096 176.401 176.300 0.009 0.000 1.107 265 D CA 0.464 54.466 54.000 0.003 0.000 0.885 265 D CB 1.508 42.308 40.800 0.000 0.000 1.192 265 D HN 0.479 nan 8.370 nan 0.000 0.436 266 A N 1.611 124.438 122.820 0.013 0.000 2.455 266 A HA 0.667 4.986 4.320 -0.002 0.000 0.300 266 A C -0.688 176.909 177.584 0.022 0.000 1.040 266 A CA -0.633 51.417 52.037 0.021 0.000 0.697 266 A CB 1.621 20.635 19.000 0.022 0.000 1.265 266 A HN 0.361 nan 8.150 nan 0.000 0.407 267 T N 1.331 115.902 114.554 0.029 0.000 2.921 267 T HA 0.583 4.932 4.350 -0.002 0.000 0.297 267 T C -0.958 173.763 174.700 0.036 0.000 1.013 267 T CA -0.410 61.706 62.100 0.027 0.000 0.990 267 T CB 1.534 70.416 68.868 0.023 0.000 1.023 267 T HN 0.667 nan 8.240 nan 0.000 0.447 268 V N 3.793 123.724 119.914 0.029 0.000 2.540 268 V HA 0.290 4.409 4.120 -0.002 0.000 0.302 268 V C 0.725 176.832 176.094 0.022 0.000 1.035 268 V CA -0.756 61.560 62.300 0.026 0.000 0.873 268 V CB 1.966 33.802 31.823 0.023 0.000 0.992 268 V HN 0.793 nan 8.190 nan 0.000 0.428 269 Q N 2.570 122.383 119.800 0.021 0.000 2.083 269 Q HA 0.117 4.456 4.340 -0.002 0.000 0.198 269 Q C 0.478 176.484 176.000 0.011 0.000 0.969 269 Q CA 1.085 56.899 55.803 0.018 0.000 0.838 269 Q CB 0.173 28.925 28.738 0.024 0.000 0.900 269 Q HN 0.493 nan 8.270 nan 0.000 0.436 270 R N -0.339 120.164 120.500 0.006 0.000 2.754 270 R HA 0.531 4.870 4.340 -0.002 0.000 0.255 270 R C -0.422 175.883 176.300 0.009 0.000 1.723 270 R CA 0.258 56.361 56.100 0.006 0.000 1.596 270 R CB 1.124 31.425 30.300 0.003 0.000 1.424 270 R HN 0.262 nan 8.270 nan 0.000 0.662 271 G N 1.340 110.149 108.800 0.016 0.000 2.315 271 G HA2 0.252 4.211 3.960 -0.002 0.000 0.294 271 G HA3 0.252 4.211 3.960 -0.002 0.000 0.294 271 G C -3.313 171.604 174.900 0.029 0.000 1.300 271 G CA -0.698 44.418 45.100 0.027 0.000 0.843 271 G HN -0.036 nan 8.290 nan 0.000 0.527 272 P HA 0.474 nan 4.420 nan 0.000 0.282 272 P C -0.799 176.522 177.300 0.034 0.000 1.249 272 P CA -0.413 62.706 63.100 0.031 0.000 0.806 272 P CB 2.062 33.781 31.700 0.031 0.000 0.984 273 L N 2.071 123.310 121.223 0.027 0.000 2.294 273 L HA 0.426 4.765 4.340 -0.002 0.000 0.283 273 L C -0.187 176.697 176.870 0.023 0.000 1.015 273 L CA -0.245 54.610 54.840 0.026 0.000 0.831 273 L CB 1.090 43.163 42.059 0.023 0.000 1.217 273 L HN 0.382 nan 8.230 nan 0.000 0.420 274 S N 6.009 121.723 115.700 0.023 0.000 2.561 274 S HA 0.687 5.156 4.470 -0.002 0.000 0.303 274 S C -1.015 173.596 174.600 0.018 0.000 1.110 274 S CA -0.620 57.592 58.200 0.019 0.000 1.034 274 S CB 0.925 64.136 63.200 0.017 0.000 1.010 274 S HN 0.526 nan 8.310 nan 0.000 0.482 275 L N 5.143 126.376 121.223 0.016 0.000 2.349 275 L HA 0.657 4.996 4.340 -0.002 0.000 0.278 275 L C -0.459 176.419 176.870 0.014 0.000 0.996 275 L CA -0.755 54.095 54.840 0.016 0.000 0.825 275 L CB 1.709 43.778 42.059 0.017 0.000 1.243 275 L HN 0.463 nan 8.230 nan 0.000 0.412 276 K N 3.147 123.555 120.400 0.014 0.000 2.579 276 K HA 0.646 4.965 4.320 -0.002 0.000 0.250 276 K C -0.441 176.168 176.600 0.014 0.000 0.952 276 K CA -0.328 55.966 56.287 0.012 0.000 0.857 276 K CB 2.758 35.263 32.500 0.009 0.000 1.123 276 K HN 0.789 nan 8.250 nan 0.000 0.433 277 G N 0.129 108.938 108.800 0.015 0.000 2.533 277 G HA2 0.551 4.509 3.960 -0.002 0.000 0.304 277 G HA3 0.551 4.509 3.960 -0.002 0.000 0.304 277 G C 0.323 175.231 174.900 0.013 0.000 1.263 277 G CA -0.523 44.587 45.100 0.017 0.000 0.964 277 G HN 0.410 nan 8.290 nan 0.000 0.479 278 A N 0.181 123.008 122.820 0.012 0.000 1.975 278 A HA 0.473 4.792 4.320 -0.002 0.000 0.215 278 A C 1.611 179.200 177.584 0.008 0.000 1.170 278 A CA 1.761 53.803 52.037 0.008 0.000 0.656 278 A CB -0.600 18.403 19.000 0.005 0.000 0.821 278 A HN 1.116 nan 8.150 nan 0.000 0.449 279 G N -1.211 107.596 108.800 0.012 0.000 2.695 279 G HA2 0.434 4.393 3.960 -0.002 0.000 0.213 279 G HA3 0.434 4.393 3.960 -0.002 0.000 0.213 279 G C -0.307 174.604 174.900 0.018 0.000 1.406 279 G CA -0.093 45.015 45.100 0.013 0.000 1.049 279 G HN 0.192 nan 8.290 nan 0.000 0.573 280 V N 0.041 119.968 119.914 0.022 0.000 2.585 280 V HA 0.254 4.373 4.120 -0.002 0.000 0.296 280 V C 0.056 176.169 176.094 0.032 0.000 1.035 280 V CA -0.074 62.241 62.300 0.025 0.000 1.084 280 V CB 0.986 32.825 31.823 0.028 0.000 0.953 280 V HN 0.309 nan 8.190 nan 0.000 0.483 281 V N 5.412 125.342 119.914 0.026 0.000 2.409 281 V HA 0.670 4.789 4.120 -0.002 0.000 0.291 281 V C 0.021 176.129 176.094 0.023 0.000 1.020 281 V CA -0.174 62.142 62.300 0.026 0.000 0.848 281 V CB 1.900 33.736 31.823 0.022 0.000 0.990 281 V HN 1.051 nan 8.190 nan 0.000 0.430 282 S N 3.611 119.325 115.700 0.023 0.000 2.569 282 S HA 0.983 5.452 4.470 -0.002 0.000 0.280 282 S C -0.735 173.873 174.600 0.013 0.000 1.111 282 S CA -0.380 57.831 58.200 0.017 0.000 0.887 282 S CB 2.428 65.640 63.200 0.019 0.000 1.095 282 S HN 1.471 nan 8.310 nan 0.000 0.476 283 A N 0.949 123.775 122.820 0.010 0.000 2.549 283 A HA 0.858 5.177 4.320 -0.002 0.000 0.297 283 A C 0.704 178.291 177.584 0.005 0.000 1.061 283 A CA -0.463 51.578 52.037 0.006 0.000 0.690 283 A CB 0.907 19.912 19.000 0.009 0.000 1.287 283 A HN 1.397 nan 8.150 nan 0.000 0.402 284 G N 0.793 109.594 108.800 0.002 0.000 2.705 284 G HA2 0.142 4.101 3.960 -0.002 0.000 0.214 284 G HA3 0.142 4.101 3.960 -0.002 0.000 0.214 284 G C 0.366 175.268 174.900 0.002 0.000 1.321 284 G CA 0.707 45.807 45.100 0.001 0.000 0.826 284 G HN 0.680 nan 8.290 nan 0.000 0.595 285 K N 0.257 120.658 120.400 0.002 0.000 2.413 285 K HA 0.534 4.853 4.320 -0.002 0.000 0.257 285 K C -1.211 175.393 176.600 0.005 0.000 0.946 285 K CA -0.298 55.991 56.287 0.003 0.000 0.823 285 K CB 2.268 34.769 32.500 0.001 0.000 1.109 285 K HN 0.110 nan 8.250 nan 0.000 0.427 286 L N 2.020 123.248 121.223 0.007 0.000 2.325 286 L HA 0.789 5.128 4.340 -0.002 0.000 0.278 286 L C -0.347 176.528 176.870 0.009 0.000 1.023 286 L CA -0.864 53.982 54.840 0.010 0.000 0.811 286 L CB 1.832 43.898 42.059 0.011 0.000 1.249 286 L HN 0.706 nan 8.230 nan 0.000 0.431 287 A N 1.670 124.497 122.820 0.011 0.000 2.520 287 A HA 0.730 5.049 4.320 -0.002 0.000 0.298 287 A C -1.099 176.493 177.584 0.013 0.000 1.051 287 A CA -0.469 51.575 52.037 0.010 0.000 0.690 287 A CB 2.158 21.163 19.000 0.008 0.000 1.281 287 A HN 0.503 nan 8.150 nan 0.000 0.402 288 S N 0.375 116.082 115.700 0.012 0.000 2.557 288 S HA 0.550 5.018 4.470 -0.002 0.000 0.291 288 S C 0.988 175.595 174.600 0.011 0.000 1.116 288 S CA 0.225 58.433 58.200 0.014 0.000 0.992 288 S CB 1.338 64.547 63.200 0.015 0.000 1.028 288 S HN 1.712 nan 8.310 nan 0.000 0.484 289 G N 2.226 111.033 108.800 0.012 0.000 2.598 289 G HA2 0.266 4.225 3.960 -0.002 0.000 0.215 289 G HA3 0.266 4.225 3.960 -0.002 0.000 0.215 289 G C 0.742 175.648 174.900 0.009 0.000 1.131 289 G CA 0.356 45.462 45.100 0.010 0.000 0.785 289 G HN 1.099 nan 8.290 nan 0.000 0.539 290 G N -0.743 108.063 108.800 0.010 0.000 5.077 290 G HA2 0.457 4.416 3.960 -0.002 0.000 0.230 290 G HA3 0.457 4.416 3.960 -0.002 0.000 0.230 290 G C 0.667 175.573 174.900 0.010 0.000 0.924 290 G CA 0.347 45.452 45.100 0.010 0.000 0.770 290 G HN 0.949 nan 8.290 nan 0.000 0.512 291 G N 0.203 109.009 108.800 0.010 0.000 2.332 291 G HA2 0.199 4.158 3.960 -0.002 0.000 0.277 291 G HA3 0.199 4.158 3.960 -0.002 0.000 0.277 291 G C 0.462 175.368 174.900 0.011 0.000 0.884 291 G CA 0.558 45.664 45.100 0.010 0.000 1.251 291 G HN 1.630 nan 8.290 nan 0.000 0.462 292 A N 0.710 123.538 122.820 0.013 0.000 2.323 292 A HA 0.748 5.067 4.320 -0.002 0.000 0.305 292 A C -0.305 177.288 177.584 0.015 0.000 1.275 292 A CA -0.508 51.537 52.037 0.014 0.000 0.804 292 A CB 1.938 20.948 19.000 0.016 0.000 1.152 292 A HN 1.145 nan 8.150 nan 0.000 0.487 293 V N 1.991 121.912 119.914 0.013 0.000 2.524 293 V HA 0.689 4.808 4.120 -0.002 0.000 0.297 293 V C 0.061 176.162 176.094 0.012 0.000 1.035 293 V CA -0.015 62.293 62.300 0.013 0.000 0.867 293 V CB 1.615 33.445 31.823 0.012 0.000 1.004 293 V HN 1.100 nan 8.190 nan 0.000 0.426 294 N N 2.896 121.604 118.700 0.013 0.000 2.258 294 N HA 0.830 5.569 4.740 -0.002 0.000 0.299 294 N C -1.204 174.313 175.510 0.012 0.000 1.047 294 N CA -0.519 52.538 53.050 0.011 0.000 0.814 294 N CB 2.386 40.879 38.487 0.010 0.000 1.413 294 N HN 0.462 nan 8.380 nan 0.000 0.478 295 V N 0.058 119.979 119.914 0.011 0.000 2.623 295 V HA 0.942 5.061 4.120 -0.002 0.000 0.304 295 V C -0.451 175.650 176.094 0.010 0.000 1.054 295 V CA -0.772 61.535 62.300 0.011 0.000 0.882 295 V CB 1.199 33.029 31.823 0.011 0.000 1.002 295 V HN 1.401 nan 8.190 nan 0.000 0.424 296 A N 3.437 126.264 122.820 0.011 0.000 2.547 296 A HA 0.818 5.136 4.320 -0.002 0.000 0.279 296 A C -0.026 177.564 177.584 0.011 0.000 1.088 296 A CA 0.129 52.171 52.037 0.010 0.000 0.796 296 A CB 1.112 20.117 19.000 0.008 0.000 1.308 296 A HN 1.099 nan 8.150 nan 0.000 0.415 297 G N 0.000 108.806 108.800 0.011 0.000 5.446 297 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 297 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 297 G CA 0.000 45.107 45.100 0.011 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925