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 3fkk_1_B DATA FIRST_RESID 17 DATA SEQUENCE TPRHRGIFPV VPTTFADTGD LDLASQKRAV DFMIDAGSDG LCILANFSEQ DATA SEQUENCE FAITDDERDV LTRTILEHVA GRVPVIVTTS HYSTQVCAAR SLRAQQLGAA DATA SEQUENCE MVMAMPPYHG ATFRVPEAQI FEFYARVSDA IAIPIMVQDA PASGTALSAP DATA SEQUENCE FLARMAREIE QVAYFKIETP GAANKLRELI RLGGDAIEGP WDGEEAITLL DATA SEQUENCE ADLHAGATGA MTGGGFPDGI RPILEAWREG RHDDAYARYQ AWLPLINHEN DATA SEQUENCE RQSGILTAKA LMREGGVIAS ERPRHPMPEL HPDTRAELLA IARRLDPLVL DATA SEQUENCE RWAH 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.711 174.700 0.018 0.000 1.109 17 T CA 0.000 62.110 62.100 0.017 0.000 1.349 17 T CB 0.000 68.876 68.868 0.014 0.000 0.612 18 P HA 0.470 nan 4.420 nan 0.000 0.274 18 P C -0.003 177.332 177.300 0.058 0.000 1.231 18 P CA -0.255 62.878 63.100 0.055 0.000 0.790 18 P CB 1.346 33.107 31.700 0.101 0.000 0.951 19 R N -0.163 120.368 120.500 0.051 0.000 2.148 19 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 19 R C 0.198 176.247 176.300 -0.419 0.000 1.088 19 R CA 0.929 56.913 56.100 -0.193 0.000 0.985 19 R CB -0.172 29.980 30.300 -0.248 0.000 0.880 19 R HN 0.666 nan 8.270 nan 0.000 0.451 20 H N -0.862 118.427 119.070 0.366 0.000 2.806 20 H HA 0.419 4.975 4.556 0.000 0.000 0.367 20 H C -0.727 174.935 175.328 0.557 0.000 1.136 20 H CA -1.032 55.270 56.048 0.423 0.000 1.178 20 H CB 1.616 31.545 29.762 0.278 0.000 1.718 20 H HN 0.010 nan 8.280 nan 0.000 0.540 21 R N 1.289 122.108 120.500 0.531 0.000 2.733 21 R HA 0.720 5.060 4.340 -0.000 0.000 0.272 21 R C -0.567 175.817 176.300 0.140 0.000 1.029 21 R CA -0.543 55.714 56.100 0.262 0.000 0.888 21 R CB 1.285 31.698 30.300 0.187 0.000 1.251 21 R HN 0.957 nan 8.270 nan 0.000 0.464 22 G N 0.794 109.527 108.800 -0.112 0.000 2.451 22 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.208 22 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.208 22 G C -1.231 173.569 174.900 -0.168 0.000 1.248 22 G CA -0.250 44.798 45.100 -0.087 0.000 0.989 22 G HN 0.798 nan 8.290 nan 0.000 0.559 23 I N 0.184 120.697 120.570 -0.095 0.000 2.354 23 I HA 0.690 4.860 4.170 -0.000 0.000 0.292 23 I C -0.852 175.225 176.117 -0.066 0.000 0.989 23 I CA -1.007 60.227 61.300 -0.108 0.000 1.188 23 I CB 0.639 38.543 38.000 -0.160 0.000 1.342 23 I HN 0.350 nan 8.210 nan 0.000 0.457 24 F N 9.090 128.903 119.950 -0.229 0.000 2.449 24 F HA 0.417 4.944 4.527 -0.000 0.000 0.344 24 F C -2.119 173.636 175.800 -0.075 0.000 1.180 24 F CA -2.519 55.420 58.000 -0.101 0.000 1.209 24 F CB 0.517 39.541 39.000 0.040 0.000 1.440 24 F HN 0.283 nan 8.300 nan 0.000 0.526 25 P HA 0.054 nan 4.420 nan 0.000 0.269 25 P C -0.202 177.100 177.300 0.004 0.000 1.215 25 P CA 0.042 63.114 63.100 -0.047 0.000 0.780 25 P CB 1.736 33.366 31.700 -0.117 0.000 0.898 26 V N 3.380 123.306 119.914 0.019 0.000 2.488 26 V HA 0.031 4.151 4.120 -0.000 0.000 0.277 26 V C 0.751 176.884 176.094 0.064 0.000 1.046 26 V CA -0.370 61.968 62.300 0.065 0.000 0.986 26 V CB 1.156 33.045 31.823 0.110 0.000 0.989 26 V HN 0.255 nan 8.190 nan 0.000 0.475 27 V N 9.119 129.058 119.914 0.041 0.000 2.455 27 V HA 0.218 4.338 4.120 -0.000 0.000 0.273 27 V C -1.622 174.480 176.094 0.012 0.000 1.045 27 V CA -1.222 61.087 62.300 0.016 0.000 0.976 27 V CB 1.094 32.913 31.823 -0.008 0.000 0.993 27 V HN 0.777 nan 8.190 nan 0.000 0.475 28 P HA 0.191 nan 4.420 nan 0.000 0.276 28 P C -0.321 176.901 177.300 -0.131 0.000 1.244 28 P CA -0.283 62.793 63.100 -0.039 0.000 0.801 28 P CB 0.752 32.437 31.700 -0.026 0.000 1.006 29 T N 1.571 115.987 114.554 -0.231 0.000 2.743 29 T HA 0.319 4.669 4.350 -0.000 0.000 0.293 29 T C 0.260 174.571 174.700 -0.648 0.000 0.945 29 T CA -0.111 61.730 62.100 -0.432 0.000 1.030 29 T CB -0.140 68.404 68.868 -0.540 0.000 0.912 29 T HN 0.419 nan 8.240 nan 0.000 0.483 30 T N 2.077 116.326 114.554 -0.508 0.000 2.743 30 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 30 T C -0.374 174.049 174.700 -0.462 0.000 0.945 30 T CA -0.686 61.178 62.100 -0.393 0.000 1.030 30 T CB -0.101 68.657 68.868 -0.183 0.000 0.912 30 T HN 0.330 nan 8.240 nan 0.000 0.483 31 F N 1.145 121.083 119.950 -0.021 0.000 2.523 31 F HA 0.698 5.224 4.527 -0.000 0.000 0.329 31 F C 0.875 176.670 175.800 -0.009 0.000 1.061 31 F CA -1.411 56.580 58.000 -0.016 0.000 0.967 31 F CB 1.331 40.322 39.000 -0.016 0.000 1.218 31 F HN 0.804 nan 8.300 nan 0.000 0.480 32 A N 0.641 123.587 122.820 0.210 0.000 2.287 32 A HA 0.174 4.494 4.320 -0.000 0.000 0.273 32 A C 0.939 178.585 177.584 0.103 0.000 1.091 32 A CA -0.168 51.936 52.037 0.111 0.000 0.817 32 A CB 0.069 19.116 19.000 0.077 0.000 1.069 32 A HN 0.925 nan 8.150 nan 0.000 0.492 33 D N -0.304 120.133 120.400 0.062 0.000 2.203 33 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 33 D C 1.685 177.999 176.300 0.023 0.000 0.997 33 D CA 2.468 56.493 54.000 0.042 0.000 0.863 33 D CB 0.048 40.864 40.800 0.026 0.000 0.928 33 D HN 0.618 nan 8.370 nan 0.000 0.458 34 T N -4.147 110.419 114.554 0.019 0.000 3.144 34 T HA 0.407 4.757 4.350 -0.000 0.000 0.249 34 T C 1.571 176.256 174.700 -0.024 0.000 1.089 34 T CA 0.386 62.482 62.100 -0.006 0.000 0.989 34 T CB 0.537 69.403 68.868 -0.005 0.000 0.992 34 T HN 0.246 nan 8.240 nan 0.000 0.540 35 G N 1.546 110.334 108.800 -0.019 0.000 2.232 35 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 35 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 35 G C -0.373 174.523 174.900 -0.007 0.000 0.996 35 G CA -0.209 44.821 45.100 -0.117 0.000 0.626 35 G HN 0.656 nan 8.290 nan 0.000 0.509 36 D N 0.987 121.433 120.400 0.077 0.000 2.362 36 D HA 0.500 5.140 4.640 -0.000 0.000 0.242 36 D C 1.110 177.545 176.300 0.225 0.000 1.132 36 D CA -0.404 53.667 54.000 0.118 0.000 0.907 36 D CB 0.725 41.566 40.800 0.068 0.000 1.195 36 D HN 0.336 nan 8.370 nan 0.000 0.429 37 L N 1.220 122.560 121.223 0.195 0.000 2.455 37 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 37 L C 0.395 177.298 176.870 0.054 0.000 1.174 37 L CA 0.213 55.132 54.840 0.131 0.000 0.869 37 L CB 0.229 42.324 42.059 0.060 0.000 1.130 37 L HN 0.441 nan 8.230 nan 0.000 0.474 38 D N 3.884 124.286 120.400 0.002 0.000 2.493 38 D HA 0.210 4.850 4.640 -0.000 0.000 0.235 38 D C 0.859 177.130 176.300 -0.048 0.000 1.117 38 D CA -0.267 53.727 54.000 -0.009 0.000 0.930 38 D CB 0.828 41.628 40.800 0.000 0.000 1.010 38 D HN 0.387 nan 8.370 nan 0.000 0.514 39 L N 2.030 123.228 121.223 -0.041 0.000 2.201 39 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 39 L C 2.370 179.195 176.870 -0.075 0.000 1.105 39 L CA 0.955 55.758 54.840 -0.061 0.000 0.775 39 L CB -0.289 41.743 42.059 -0.045 0.000 0.913 39 L HN 0.363 nan 8.230 nan 0.000 0.440 40 A N -0.329 122.461 122.820 -0.049 0.000 1.877 40 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 40 A C 2.519 180.078 177.584 -0.042 0.000 1.186 40 A CA 2.054 54.065 52.037 -0.044 0.000 0.620 40 A CB -0.552 18.441 19.000 -0.011 0.000 0.822 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 S N -0.802 114.880 115.700 -0.031 0.000 2.402 41 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 41 S C 2.085 176.651 174.600 -0.056 0.000 1.021 41 S CA 1.418 59.604 58.200 -0.024 0.000 0.974 41 S CB -0.224 62.962 63.200 -0.023 0.000 0.800 41 S HN 0.640 nan 8.310 nan 0.000 0.484 42 Q N 1.853 121.600 119.800 -0.088 0.000 2.084 42 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 42 Q C 1.802 177.736 176.000 -0.111 0.000 0.978 42 Q CA 1.671 57.410 55.803 -0.107 0.000 0.844 42 Q CB -0.188 28.478 28.738 -0.119 0.000 0.898 42 Q HN 0.439 nan 8.270 nan 0.000 0.426 43 K N -0.569 119.724 120.400 -0.177 0.000 2.057 43 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 43 K C 2.247 178.780 176.600 -0.112 0.000 1.050 43 K CA 1.271 57.346 56.287 -0.353 0.000 0.935 43 K CB -0.093 31.986 32.500 -0.701 0.000 0.715 43 K HN 0.124 nan 8.250 nan 0.000 0.439 44 R N 0.407 120.902 120.500 -0.007 0.000 2.115 44 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 44 R C 2.338 178.642 176.300 0.006 0.000 1.111 44 R CA 1.116 57.303 56.100 0.145 0.000 0.976 44 R CB -0.263 30.165 30.300 0.212 0.000 0.870 44 R HN 0.182 nan 8.270 nan 0.000 0.445 45 A N 0.552 123.353 122.820 -0.030 0.000 1.898 45 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 45 A C 2.294 179.872 177.584 -0.011 0.000 1.181 45 A CA 1.227 53.241 52.037 -0.038 0.000 0.620 45 A CB -0.404 18.572 19.000 -0.040 0.000 0.819 45 A HN 0.108 nan 8.150 nan 0.000 0.442 46 V N 0.560 120.473 119.914 -0.001 0.000 2.358 46 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 46 V C 2.167 178.259 176.094 -0.004 0.000 1.047 46 V CA 2.248 64.555 62.300 0.013 0.000 1.035 46 V CB -0.753 31.125 31.823 0.091 0.000 0.658 46 V HN 0.488 nan 8.190 nan 0.000 0.452 47 D N -0.354 120.094 120.400 0.080 0.000 2.117 47 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 47 D C 1.912 178.171 176.300 -0.070 0.000 0.987 47 D CA 1.488 55.554 54.000 0.110 0.000 0.829 47 D CB -0.324 40.690 40.800 0.356 0.000 0.961 47 D HN 0.500 nan 8.370 nan 0.000 0.460 48 F N 1.166 120.788 119.950 -0.547 0.000 2.095 48 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 48 F C 2.332 177.863 175.800 -0.448 0.000 1.104 48 F CA 1.389 58.777 58.000 -1.019 0.000 1.232 48 F CB -0.287 37.873 39.000 -1.401 0.000 0.987 48 F HN -0.178 nan 8.300 nan 0.000 0.475 49 M N 0.213 119.343 119.600 -0.784 0.000 2.202 49 M HA -0.192 4.287 4.480 -0.000 0.000 0.262 49 M C 2.175 178.171 176.300 -0.507 0.000 1.063 49 M CA 1.690 56.566 55.300 -0.707 0.000 1.097 49 M CB -0.531 31.898 32.600 -0.283 0.000 1.382 49 M HN 0.290 nan 8.290 nan 0.000 0.413 50 I N -0.135 120.230 120.570 -0.343 0.000 2.286 50 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 50 I C 1.704 177.688 176.117 -0.222 0.000 1.104 50 I CA 0.982 62.141 61.300 -0.235 0.000 1.397 50 I CB -0.458 37.456 38.000 -0.143 0.000 1.072 50 I HN 0.193 nan 8.210 nan 0.000 0.417 51 D N 1.262 121.540 120.400 -0.204 0.000 2.218 51 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 51 D C 2.103 178.302 176.300 -0.168 0.000 0.976 51 D CA 1.236 55.188 54.000 -0.080 0.000 0.853 51 D CB -0.082 40.826 40.800 0.181 0.000 0.939 51 D HN 0.317 nan 8.370 nan 0.000 0.481 52 A N -0.343 122.222 122.820 -0.425 0.000 2.216 52 A HA 0.291 4.611 4.320 -0.000 0.000 0.214 52 A C 1.816 179.258 177.584 -0.237 0.000 1.160 52 A CA 1.385 53.188 52.037 -0.390 0.000 0.725 52 A CB -0.261 18.325 19.000 -0.691 0.000 0.784 52 A HN 0.289 nan 8.150 nan 0.000 0.472 53 G N -1.345 107.326 108.800 -0.215 0.000 2.144 53 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 53 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 53 G C 0.273 175.052 174.900 -0.201 0.000 0.988 53 G CA 0.194 45.195 45.100 -0.166 0.000 0.659 53 G HN 0.651 nan 8.290 nan 0.000 0.522 54 S N 0.661 116.207 115.700 -0.256 0.000 2.558 54 S HA 0.186 4.656 4.470 -0.000 0.000 0.291 54 S C 1.120 175.519 174.600 -0.335 0.000 1.306 54 S CA 0.290 58.310 58.200 -0.300 0.000 1.056 54 S CB 0.873 63.880 63.200 -0.322 0.000 0.836 54 S HN 0.329 nan 8.310 nan 0.000 0.504 55 D N 1.296 121.438 120.400 -0.431 0.000 2.249 55 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 55 D C 0.975 176.772 176.300 -0.839 0.000 0.962 55 D CA 0.694 54.420 54.000 -0.457 0.000 0.860 55 D CB 0.296 40.930 40.800 -0.277 0.000 0.955 55 D HN 0.667 nan 8.370 nan 0.000 0.505 56 G N -0.400 107.598 108.800 -1.336 0.000 2.550 56 G HA2 0.556 4.516 3.960 -0.000 0.000 0.293 56 G HA3 0.556 4.516 3.960 -0.000 0.000 0.293 56 G C -1.859 172.623 174.900 -0.697 0.000 1.402 56 G CA -0.707 43.619 45.100 -1.290 0.000 0.784 56 G HN 0.016 nan 8.290 nan 0.000 0.482 57 L N -0.726 120.359 121.223 -0.230 0.000 2.371 57 L HA 0.710 5.050 4.340 -0.000 0.000 0.262 57 L C -0.744 176.184 176.870 0.098 0.000 1.006 57 L CA -0.952 53.856 54.840 -0.054 0.000 0.818 57 L CB 2.502 44.517 42.059 -0.073 0.000 1.354 57 L HN 0.676 nan 8.230 nan 0.000 0.415 58 C N 4.159 123.518 119.300 0.098 0.000 2.369 58 C HA 0.758 5.218 4.460 -0.000 0.000 0.322 58 C C -0.120 174.906 174.990 0.059 0.000 1.258 58 C CA -0.587 58.491 59.018 0.100 0.000 1.487 58 C CB -0.096 27.722 27.740 0.129 0.000 2.165 58 C HN 0.683 nan 8.230 nan 0.000 0.483 59 I N 3.916 124.511 120.570 0.042 0.000 2.750 59 I HA 0.621 4.791 4.170 -0.000 0.000 0.308 59 I C 0.152 176.290 176.117 0.036 0.000 1.016 59 I CA -1.033 60.284 61.300 0.029 0.000 1.098 59 I CB 1.425 39.431 38.000 0.010 0.000 1.279 59 I HN 0.772 nan 8.210 nan 0.000 0.454 60 L N 1.219 122.458 121.223 0.027 0.000 3.717 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.414 60 L C 0.515 177.428 176.870 0.071 0.000 1.228 60 L CA 0.492 55.352 54.840 0.034 0.000 0.918 60 L CB -2.001 40.078 42.059 0.034 0.000 1.865 60 L HN 0.951 nan 8.230 nan 0.000 0.922 61 A N -0.181 122.695 122.820 0.093 0.000 2.274 61 A HA 0.466 4.786 4.320 -0.000 0.000 0.297 61 A C 1.130 178.827 177.584 0.188 0.000 1.191 61 A CA 0.372 52.493 52.037 0.141 0.000 0.889 61 A CB 0.294 19.379 19.000 0.142 0.000 1.294 61 A HN 0.367 nan 8.150 nan 0.000 0.506 62 N N -1.212 117.651 118.700 0.272 0.000 2.223 62 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 62 N C 0.917 176.681 175.510 0.422 0.000 1.016 62 N CA 1.249 54.540 53.050 0.401 0.000 0.863 62 N CB -0.262 38.481 38.487 0.426 0.000 0.983 62 N HN 0.650 nan 8.380 nan 0.000 0.429 63 F N 0.216 120.249 119.950 0.139 0.000 2.802 63 F HA 0.053 4.580 4.527 0.000 0.000 0.300 63 F C 1.387 177.212 175.800 0.042 0.000 1.168 63 F CA 0.198 58.260 58.000 0.103 0.000 1.433 63 F CB 0.391 39.436 39.000 0.076 0.000 1.115 63 F HN -0.025 nan 8.300 nan 0.000 0.582 64 S N -0.434 115.341 115.700 0.124 0.000 2.557 64 S HA 0.023 4.493 4.470 -0.000 0.000 0.223 64 S C 0.352 174.880 174.600 -0.121 0.000 0.969 64 S CA -0.179 58.019 58.200 -0.003 0.000 0.927 64 S CB -0.216 62.988 63.200 0.007 0.000 0.806 64 S HN 0.355 nan 8.310 nan 0.000 0.489 65 E N 0.827 120.893 120.200 -0.223 0.000 2.440 65 E HA -0.309 4.041 4.350 -0.000 0.000 0.246 65 E C 0.989 177.172 176.600 -0.694 0.000 1.165 65 E CA 0.538 56.515 56.400 -0.705 0.000 0.726 65 E CB -1.182 28.335 29.700 -0.304 0.000 1.271 65 E HN 0.706 nan 8.360 nan 0.000 0.397 66 Q N -0.250 119.317 119.800 -0.388 0.000 2.291 66 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 66 Q C 1.602 177.535 176.000 -0.112 0.000 0.976 66 Q CA 2.214 57.931 55.803 -0.144 0.000 0.875 66 Q CB -0.817 27.935 28.738 0.023 0.000 0.927 66 Q HN 0.679 nan 8.270 nan 0.000 0.450 67 F N -1.279 118.733 119.950 0.103 0.000 2.604 67 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 67 F C 1.720 177.562 175.800 0.071 0.000 1.131 67 F CA 0.254 58.303 58.000 0.083 0.000 1.457 67 F CB -0.345 38.698 39.000 0.072 0.000 1.095 67 F HN 0.166 nan 8.300 nan 0.000 0.574 68 A N 1.150 123.870 122.820 -0.167 0.000 2.348 68 A HA 0.410 4.730 4.320 -0.000 0.000 0.224 68 A C 0.796 178.385 177.584 0.010 0.000 1.227 68 A CA -0.180 51.841 52.037 -0.027 0.000 0.885 68 A CB -0.685 18.242 19.000 -0.121 0.000 0.933 68 A HN 0.516 nan 8.150 nan 0.000 0.506 69 I N -3.117 117.474 120.570 0.034 0.000 3.023 69 I HA 0.725 4.895 4.170 -0.000 0.000 0.312 69 I C 0.157 176.312 176.117 0.064 0.000 1.056 69 I CA -0.648 60.694 61.300 0.071 0.000 1.033 69 I CB 1.918 39.973 38.000 0.092 0.000 1.233 69 I HN 0.045 nan 8.210 nan 0.000 0.462 70 T N -1.440 113.151 114.554 0.060 0.000 2.897 70 T HA 0.296 4.646 4.350 -0.000 0.000 0.278 70 T C 0.498 175.228 174.700 0.049 0.000 0.981 70 T CA -0.353 61.779 62.100 0.053 0.000 0.973 70 T CB 1.348 70.242 68.868 0.043 0.000 1.092 70 T HN 0.638 nan 8.240 nan 0.000 0.543 71 D N 0.429 120.855 120.400 0.044 0.000 2.123 71 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 71 D C 1.634 177.948 176.300 0.023 0.000 0.992 71 D CA 1.220 55.240 54.000 0.034 0.000 0.833 71 D CB -0.293 40.520 40.800 0.022 0.000 0.954 71 D HN 0.583 nan 8.370 nan 0.000 0.455 72 D N 0.699 121.112 120.400 0.022 0.000 2.097 72 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 72 D C 1.966 178.278 176.300 0.021 0.000 0.989 72 D CA 0.794 54.804 54.000 0.017 0.000 0.827 72 D CB -0.225 40.585 40.800 0.017 0.000 0.966 72 D HN 0.397 nan 8.370 nan 0.000 0.456 73 E N 0.320 120.538 120.200 0.030 0.000 2.110 73 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 73 E C 2.165 178.779 176.600 0.023 0.000 0.988 73 E CA 0.420 56.840 56.400 0.033 0.000 0.804 73 E CB 0.019 29.753 29.700 0.057 0.000 0.745 73 E HN 0.148 nan 8.360 nan 0.000 0.458 74 R N 0.990 121.506 120.500 0.026 0.000 2.083 74 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 74 R C 1.886 178.193 176.300 0.011 0.000 1.137 74 R CA 2.132 58.245 56.100 0.021 0.000 0.951 74 R CB -0.125 30.194 30.300 0.031 0.000 0.851 74 R HN 0.101 nan 8.270 nan 0.000 0.434 75 D N -1.018 119.388 120.400 0.010 0.000 2.149 75 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 75 D C 1.804 178.106 176.300 0.003 0.000 0.972 75 D CA 0.883 54.886 54.000 0.004 0.000 0.835 75 D CB 0.272 41.073 40.800 0.002 0.000 0.966 75 D HN 0.050 nan 8.370 nan 0.000 0.476 76 V N 0.453 120.370 119.914 0.004 0.000 2.295 76 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 76 V C 2.331 178.423 176.094 -0.004 0.000 1.049 76 V CA 0.987 63.288 62.300 0.002 0.000 1.024 76 V CB -0.410 31.416 31.823 0.005 0.000 0.648 76 V HN 0.327 nan 8.190 nan 0.000 0.447 77 L N -0.048 121.170 121.223 -0.008 0.000 2.046 77 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 77 L C 2.593 179.456 176.870 -0.011 0.000 1.077 77 L CA 2.278 57.106 54.840 -0.020 0.000 0.747 77 L CB -1.697 40.344 42.059 -0.029 0.000 0.896 77 L HN 0.378 nan 8.230 nan 0.000 0.432 78 T N -0.937 113.615 114.554 -0.004 0.000 2.708 78 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 78 T C 2.095 176.796 174.700 0.003 0.000 1.037 78 T CA 1.411 63.511 62.100 -0.000 0.000 1.146 78 T CB -0.073 68.795 68.868 0.001 0.000 0.865 78 T HN 0.239 nan 8.240 nan 0.000 0.435 79 R N 0.588 121.090 120.500 0.003 0.000 2.073 79 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 79 R C 2.866 179.174 176.300 0.015 0.000 1.134 79 R CA 1.721 57.825 56.100 0.007 0.000 0.952 79 R CB -0.827 29.477 30.300 0.006 0.000 0.850 79 R HN 0.284 nan 8.270 nan 0.000 0.433 80 T N 1.156 115.715 114.554 0.009 0.000 2.684 80 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 80 T C 1.867 176.588 174.700 0.034 0.000 1.036 80 T CA 1.434 63.542 62.100 0.012 0.000 1.148 80 T CB -0.175 68.684 68.868 -0.013 0.000 0.863 80 T HN 0.146 nan 8.240 nan 0.000 0.436 81 I N 0.373 120.956 120.570 0.022 0.000 2.286 81 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 81 I C 2.320 178.468 176.117 0.052 0.000 1.104 81 I CA 1.001 62.325 61.300 0.039 0.000 1.397 81 I CB -0.393 37.613 38.000 0.010 0.000 1.072 81 I HN 0.176 nan 8.210 nan 0.000 0.417 82 L N 0.475 121.715 121.223 0.029 0.000 2.017 82 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 82 L C 2.578 179.464 176.870 0.026 0.000 1.073 82 L CA 1.596 56.447 54.840 0.019 0.000 0.745 82 L CB -0.552 41.513 42.059 0.009 0.000 0.894 82 L HN 0.264 nan 8.230 nan 0.000 0.432 83 E N -1.034 119.189 120.200 0.039 0.000 2.077 83 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 83 E C 2.051 178.686 176.600 0.058 0.000 0.989 83 E CA 1.346 57.770 56.400 0.041 0.000 0.800 83 E CB -0.118 29.610 29.700 0.046 0.000 0.746 83 E HN 0.479 nan 8.360 nan 0.000 0.452 84 H N 0.126 119.193 119.070 -0.006 0.000 2.428 84 H HA -0.030 4.526 4.556 0.000 0.000 0.296 84 H C 1.889 177.212 175.328 -0.009 0.000 1.062 84 H CA 0.964 57.010 56.048 -0.003 0.000 1.350 84 H CB 0.091 29.853 29.762 -0.001 0.000 1.403 84 H HN -0.078 nan 8.280 nan 0.000 0.533 85 V N 0.449 120.362 119.914 -0.001 0.000 2.490 85 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 85 V C 1.665 177.706 176.094 -0.088 0.000 1.061 85 V CA 1.035 63.302 62.300 -0.056 0.000 1.064 85 V CB -1.253 30.556 31.823 -0.023 0.000 0.670 85 V HN 0.744 nan 8.190 nan 0.000 0.461 86 A N -0.400 122.381 122.820 -0.066 0.000 2.783 86 A HA -0.093 4.227 4.320 -0.000 0.000 0.292 86 A C 1.660 179.217 177.584 -0.045 0.000 1.495 86 A CA 1.145 53.146 52.037 -0.059 0.000 0.787 86 A CB -1.840 17.105 19.000 -0.092 0.000 1.017 86 A HN 1.977 nan 8.150 nan 0.000 0.516 87 G N -1.899 106.882 108.800 -0.032 0.000 2.166 87 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.260 87 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.260 87 G C 0.831 175.715 174.900 -0.027 0.000 0.986 87 G CA 1.383 46.471 45.100 -0.021 0.000 0.683 87 G HN 1.036 nan 8.290 nan 0.000 0.527 88 R N -0.725 119.747 120.500 -0.046 0.000 2.075 88 R HA 0.252 4.592 4.340 -0.000 0.000 0.232 88 R C 1.384 177.653 176.300 -0.051 0.000 1.126 88 R CA 1.806 57.875 56.100 -0.052 0.000 0.963 88 R CB -0.016 30.241 30.300 -0.072 0.000 0.858 88 R HN 0.980 nan 8.270 nan 0.000 0.435 89 V N -2.507 117.371 119.914 -0.059 0.000 3.049 89 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 89 V C -2.751 173.318 176.094 -0.042 0.000 1.148 89 V CA -2.792 59.464 62.300 -0.073 0.000 0.990 89 V CB 2.329 34.058 31.823 -0.157 0.000 1.039 89 V HN -0.080 nan 8.190 nan 0.000 0.430 90 P HA 0.313 nan 4.420 nan 0.000 0.271 90 P C -0.786 176.528 177.300 0.023 0.000 1.218 90 P CA 0.028 63.160 63.100 0.054 0.000 0.780 90 P CB 1.426 33.224 31.700 0.164 0.000 0.901 91 V N 4.354 124.275 119.914 0.012 0.000 2.487 91 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 91 V C 0.510 176.603 176.094 -0.001 0.000 1.028 91 V CA -0.675 61.634 62.300 0.015 0.000 0.860 91 V CB 1.571 33.392 31.823 -0.002 0.000 0.991 91 V HN 0.391 nan 8.190 nan 0.000 0.427 92 I N 5.039 125.628 120.570 0.032 0.000 2.304 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 92 I C -0.370 175.742 176.117 -0.008 0.000 1.018 92 I CA -0.537 60.746 61.300 -0.030 0.000 1.260 92 I CB 1.568 39.553 38.000 -0.025 0.000 1.390 92 I HN 0.272 nan 8.210 nan 0.000 0.475 93 V N 5.521 125.421 119.914 -0.025 0.000 2.350 93 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 93 V C 0.418 176.516 176.094 0.008 0.000 1.028 93 V CA -0.529 61.769 62.300 -0.003 0.000 0.860 93 V CB 1.323 33.141 31.823 -0.007 0.000 0.990 93 V HN 0.710 nan 8.190 nan 0.000 0.453 94 T N 3.708 118.282 114.554 0.032 0.000 2.799 94 T HA 0.210 4.560 4.350 -0.000 0.000 0.296 94 T C 1.021 175.761 174.700 0.067 0.000 0.947 94 T CA 0.283 62.417 62.100 0.057 0.000 1.141 94 T CB 0.568 69.484 68.868 0.080 0.000 0.891 94 T HN 0.967 nan 8.240 nan 0.000 0.533 95 T N -0.812 113.790 114.554 0.080 0.000 3.145 95 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 95 T C 0.675 175.463 174.700 0.146 0.000 1.003 95 T CA -0.606 61.546 62.100 0.087 0.000 0.901 95 T CB 0.079 68.976 68.868 0.049 0.000 1.112 95 T HN 0.375 nan 8.240 nan 0.000 0.535 96 S N 2.490 118.293 115.700 0.171 0.000 2.599 96 S HA 0.257 4.727 4.470 -0.000 0.000 0.303 96 S C -0.286 174.465 174.600 0.251 0.000 1.267 96 S CA 0.221 58.547 58.200 0.211 0.000 1.055 96 S CB -0.063 63.250 63.200 0.187 0.000 0.790 96 S HN 0.838 nan 8.310 nan 0.000 0.500 97 H N -0.142 119.021 119.070 0.154 0.000 3.081 97 H HA 0.177 4.733 4.556 -0.000 0.000 0.322 97 H C -0.152 175.272 175.328 0.161 0.000 1.266 97 H CA -0.691 55.437 56.048 0.133 0.000 1.279 97 H CB 0.109 29.944 29.762 0.122 0.000 1.954 97 H HN 0.463 nan 8.280 nan 0.000 0.530 98 Y N 2.821 122.909 120.300 -0.353 0.000 2.145 98 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 98 Y C 1.207 177.209 175.900 0.169 0.000 1.145 98 Y CA 2.005 60.010 58.100 -0.158 0.000 1.148 98 Y CB -0.061 38.230 38.460 -0.282 0.000 0.981 98 Y HN 0.460 nan 8.280 nan 0.000 0.507 99 S N 0.350 116.394 115.700 0.573 0.000 2.498 99 S HA -0.007 4.463 4.470 -0.000 0.000 0.281 99 S C 1.154 175.928 174.600 0.290 0.000 1.265 99 S CA 0.294 58.752 58.200 0.431 0.000 1.071 99 S CB 0.765 64.193 63.200 0.380 0.000 0.894 99 S HN 0.528 nan 8.310 nan 0.000 0.491 100 T N 5.432 120.076 114.554 0.151 0.000 2.684 100 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 100 T C 1.828 176.413 174.700 -0.192 0.000 1.036 100 T CA 1.850 63.852 62.100 -0.164 0.000 1.148 100 T CB -0.301 68.485 68.868 -0.137 0.000 0.863 100 T HN 0.767 nan 8.240 nan 0.000 0.436 101 Q N 0.121 119.873 119.800 -0.079 0.000 2.124 101 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 101 Q C 2.540 178.482 176.000 -0.098 0.000 0.977 101 Q CA 1.056 56.808 55.803 -0.085 0.000 0.850 101 Q CB -0.306 28.405 28.738 -0.045 0.000 0.901 101 Q HN 0.342 nan 8.270 nan 0.000 0.429 102 V N 0.004 119.863 119.914 -0.091 0.000 2.307 102 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 102 V C 2.322 178.327 176.094 -0.148 0.000 1.045 102 V CA 1.537 63.725 62.300 -0.186 0.000 1.024 102 V CB -0.516 31.028 31.823 -0.465 0.000 0.651 102 V HN 0.587 nan 8.190 nan 0.000 0.449 103 C N 0.477 119.733 119.300 -0.072 0.000 2.429 103 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 103 C C 3.105 178.017 174.990 -0.130 0.000 1.262 103 C CA 0.909 59.897 59.018 -0.049 0.000 1.733 103 C CB -1.216 26.507 27.740 -0.029 0.000 2.010 103 C HN 0.582 nan 8.230 nan 0.000 0.483 104 A N 0.399 123.100 122.820 -0.197 0.000 1.908 104 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 104 A C 2.482 180.000 177.584 -0.110 0.000 1.181 104 A CA 2.401 54.335 52.037 -0.171 0.000 0.627 104 A CB -1.200 17.692 19.000 -0.181 0.000 0.818 104 A HN 0.871 nan 8.150 nan 0.000 0.445 105 A N -0.272 122.488 122.820 -0.101 0.000 1.898 105 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 105 A C 2.240 179.784 177.584 -0.066 0.000 1.181 105 A CA 1.394 53.385 52.037 -0.078 0.000 0.620 105 A CB -0.436 18.516 19.000 -0.080 0.000 0.819 105 A HN 0.549 nan 8.150 nan 0.000 0.442 106 R N -0.303 120.157 120.500 -0.068 0.000 2.115 106 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 106 R C 2.294 178.573 176.300 -0.036 0.000 1.100 106 R CA 1.353 57.426 56.100 -0.045 0.000 0.980 106 R CB -0.374 29.906 30.300 -0.033 0.000 0.875 106 R HN 0.480 nan 8.270 nan 0.000 0.445 107 S N 1.481 117.153 115.700 -0.046 0.000 2.387 107 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 107 S C 1.895 176.469 174.600 -0.045 0.000 1.026 107 S CA 0.553 58.726 58.200 -0.044 0.000 0.972 107 S CB -0.093 63.072 63.200 -0.058 0.000 0.814 107 S HN 0.252 nan 8.310 nan 0.000 0.477 108 L N 1.422 122.615 121.223 -0.050 0.000 2.056 108 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 108 L C 2.817 179.667 176.870 -0.034 0.000 1.078 108 L CA 1.308 56.123 54.840 -0.043 0.000 0.749 108 L CB -0.259 41.773 42.059 -0.046 0.000 0.901 108 L HN 0.225 nan 8.230 nan 0.000 0.433 109 R N 0.255 120.736 120.500 -0.033 0.000 2.081 109 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 109 R C 2.109 178.396 176.300 -0.021 0.000 1.131 109 R CA 1.622 57.707 56.100 -0.025 0.000 0.960 109 R CB -0.543 29.741 30.300 -0.026 0.000 0.856 109 R HN 0.469 nan 8.270 nan 0.000 0.436 110 A N 0.960 123.767 122.820 -0.022 0.000 1.883 110 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 110 A C 2.181 179.753 177.584 -0.020 0.000 1.186 110 A CA 1.754 53.780 52.037 -0.018 0.000 0.624 110 A CB -0.643 18.346 19.000 -0.019 0.000 0.822 110 A HN 0.569 nan 8.150 nan 0.000 0.444 111 Q N -0.578 119.207 119.800 -0.025 0.000 2.061 111 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 111 Q C 2.159 178.148 176.000 -0.017 0.000 0.984 111 Q CA 2.008 57.797 55.803 -0.024 0.000 0.846 111 Q CB -0.240 28.481 28.738 -0.028 0.000 0.902 111 Q HN 0.781 nan 8.270 nan 0.000 0.421 112 Q N -0.117 119.672 119.800 -0.017 0.000 2.226 112 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 112 Q C 1.893 177.887 176.000 -0.010 0.000 0.975 112 Q CA 0.975 56.770 55.803 -0.013 0.000 0.866 112 Q CB 0.081 28.810 28.738 -0.015 0.000 0.915 112 Q HN 0.442 nan 8.270 nan 0.000 0.440 113 L N -1.282 119.935 121.223 -0.010 0.000 2.591 113 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 113 L C 1.046 177.913 176.870 -0.005 0.000 1.133 113 L CA 0.512 55.349 54.840 -0.006 0.000 0.880 113 L CB 0.261 42.316 42.059 -0.005 0.000 1.033 113 L HN 0.420 nan 8.230 nan 0.000 0.450 114 G N -0.509 108.287 108.800 -0.007 0.000 2.175 114 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.182 114 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.182 114 G C 0.330 175.226 174.900 -0.007 0.000 1.003 114 G CA -0.232 44.865 45.100 -0.005 0.000 0.666 114 G HN 0.378 nan 8.290 nan 0.000 0.506 115 A N 0.218 123.029 122.820 -0.014 0.000 2.498 115 A HA 0.748 5.068 4.320 -0.000 0.000 0.239 115 A C 1.542 179.107 177.584 -0.030 0.000 1.068 115 A CA 1.180 53.203 52.037 -0.025 0.000 0.766 115 A CB 0.727 19.708 19.000 -0.032 0.000 1.003 115 A HN 1.716 nan 8.150 nan 0.000 0.497 116 A N 2.123 124.915 122.820 -0.047 0.000 2.147 116 A HA 0.519 4.839 4.320 -0.000 0.000 0.211 116 A C 0.675 178.184 177.584 -0.124 0.000 1.160 116 A CA 1.145 53.152 52.037 -0.050 0.000 0.781 116 A CB -0.052 18.922 19.000 -0.042 0.000 0.842 116 A HN 1.052 nan 8.150 nan 0.000 0.475 117 M N -0.540 118.960 119.600 -0.166 0.000 2.643 117 M HA 0.457 4.937 4.480 -0.000 0.000 0.276 117 M C -2.196 174.006 176.300 -0.163 0.000 1.200 117 M CA -0.738 54.425 55.300 -0.227 0.000 0.863 117 M CB 2.069 34.402 32.600 -0.445 0.000 1.711 117 M HN 0.212 nan 8.290 nan 0.000 0.492 118 V N 0.739 120.564 119.914 -0.148 0.000 2.769 118 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 118 V C -1.097 174.945 176.094 -0.088 0.000 1.061 118 V CA -0.737 61.511 62.300 -0.086 0.000 0.931 118 V CB 1.977 33.773 31.823 -0.045 0.000 1.010 118 V HN 1.050 nan 8.190 nan 0.000 0.433 119 M N 3.870 123.449 119.600 -0.036 0.000 2.383 119 M HA 0.884 5.364 4.480 -0.000 0.000 0.325 119 M C -0.618 175.730 176.300 0.081 0.000 1.092 119 M CA -0.525 54.769 55.300 -0.011 0.000 0.961 119 M CB 1.759 34.351 32.600 -0.014 0.000 1.672 119 M HN 1.202 nan 8.290 nan 0.000 0.438 120 A N 5.858 128.768 122.820 0.151 0.000 2.427 120 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 120 A C -0.908 176.847 177.584 0.285 0.000 1.036 120 A CA -0.867 51.317 52.037 0.244 0.000 0.701 120 A CB 1.546 20.748 19.000 0.337 0.000 1.250 120 A HN 0.826 nan 8.150 nan 0.000 0.412 121 M N 3.443 123.180 119.600 0.228 0.000 2.241 121 M HA 0.276 4.756 4.480 -0.000 0.000 0.335 121 M C -2.050 174.344 176.300 0.155 0.000 1.122 121 M CA -1.804 53.629 55.300 0.222 0.000 1.164 121 M CB 0.342 33.111 32.600 0.281 0.000 1.459 121 M HN 0.505 nan 8.290 nan 0.000 0.461 122 P HA 0.187 nan 4.420 nan 0.000 0.272 122 P C -2.679 174.498 177.300 -0.204 0.000 1.223 122 P CA -1.109 61.952 63.100 -0.066 0.000 0.784 122 P CB -0.605 31.166 31.700 0.119 0.000 0.923 123 P HA 0.039 nan 4.420 nan 0.000 0.264 123 P C -0.927 176.315 177.300 -0.097 0.000 1.193 123 P CA 0.867 63.596 63.100 -0.618 0.000 0.763 123 P CB -0.160 30.873 31.700 -1.111 0.000 0.810 124 Y N -0.158 120.162 120.300 0.032 0.000 2.814 124 Y HA 0.566 5.116 4.550 0.000 0.000 0.348 124 Y C -1.949 174.193 175.900 0.404 0.000 1.245 124 Y CA -1.111 57.144 58.100 0.257 0.000 1.086 124 Y CB 1.058 39.581 38.460 0.105 0.000 1.373 124 Y HN 0.526 nan 8.280 nan 0.000 0.451 125 H N 1.118 120.297 119.070 0.181 0.000 3.042 125 H HA 0.487 5.043 4.556 -0.000 0.000 0.345 125 H C 0.363 175.871 175.328 0.300 0.000 1.052 125 H CA -0.005 56.063 56.048 0.034 0.000 1.311 125 H CB 1.651 31.412 29.762 -0.002 0.000 1.810 125 H HN 1.613 nan 8.280 nan 0.000 0.505 126 G N 2.828 111.366 108.800 -0.437 0.000 2.574 126 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.286 126 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.286 126 G C 0.483 175.395 174.900 0.021 0.000 1.212 126 G CA 0.651 45.602 45.100 -0.248 0.000 0.979 126 G HN 1.150 nan 8.290 nan 0.000 0.557 127 A N -2.141 120.647 122.820 -0.052 0.000 2.545 127 A HA 0.641 4.961 4.320 -0.000 0.000 0.263 127 A C 1.690 179.222 177.584 -0.086 0.000 1.202 127 A CA 1.595 53.607 52.037 -0.042 0.000 0.959 127 A CB 0.460 19.423 19.000 -0.062 0.000 1.124 127 A HN 1.030 nan 8.150 nan 0.000 0.543 128 T N -0.882 113.568 114.554 -0.174 0.000 2.999 128 T HA 0.294 4.644 4.350 -0.000 0.000 0.247 128 T C -0.291 174.210 174.700 -0.332 0.000 1.012 128 T CA 0.273 62.173 62.100 -0.334 0.000 1.048 128 T CB -0.111 68.400 68.868 -0.595 0.000 1.020 128 T HN 0.249 nan 8.240 nan 0.000 0.478 129 F N 2.939 122.961 119.950 0.120 0.000 2.390 129 F HA 0.664 5.191 4.527 -0.000 0.000 0.361 129 F C 0.511 176.441 175.800 0.217 0.000 1.124 129 F CA -1.081 57.012 58.000 0.155 0.000 1.149 129 F CB 0.442 39.531 39.000 0.148 0.000 1.160 129 F HN -0.306 nan 8.300 nan 0.000 0.501 130 R N 1.059 121.757 120.500 0.330 0.000 2.892 130 R HA 0.854 5.194 4.340 -0.000 0.000 0.265 130 R C -1.396 175.027 176.300 0.205 0.000 1.025 130 R CA -1.143 55.097 56.100 0.234 0.000 0.982 130 R CB 2.052 32.422 30.300 0.118 0.000 1.185 130 R HN 0.337 nan 8.270 nan 0.000 0.484 131 V N 2.603 122.586 119.914 0.114 0.000 2.656 131 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 131 V C -2.228 173.877 176.094 0.017 0.000 1.051 131 V CA -1.958 60.377 62.300 0.058 0.000 0.893 131 V CB 2.043 33.845 31.823 -0.034 0.000 0.999 131 V HN 0.666 nan 8.190 nan 0.000 0.426 132 P HA 0.158 nan 4.420 nan 0.000 0.269 132 P C 0.919 178.195 177.300 -0.040 0.000 1.209 132 P CA -0.043 63.049 63.100 -0.013 0.000 0.776 132 P CB 0.731 32.436 31.700 0.008 0.000 0.876 133 E N 1.502 121.621 120.200 -0.135 0.000 2.114 133 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 133 E C 1.907 178.513 176.600 0.011 0.000 1.008 133 E CA 1.786 58.015 56.400 -0.284 0.000 0.810 133 E CB -0.348 29.030 29.700 -0.537 0.000 0.739 133 E HN 0.537 nan 8.360 nan 0.000 0.456 134 A N 0.938 123.783 122.820 0.041 0.000 1.892 134 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 134 A C 2.061 179.768 177.584 0.204 0.000 1.188 134 A CA 1.799 53.906 52.037 0.117 0.000 0.631 134 A CB -0.446 18.583 19.000 0.049 0.000 0.822 134 A HN 0.132 nan 8.150 nan 0.000 0.447 135 Q N -0.526 119.363 119.800 0.147 0.000 2.245 135 Q HA 0.145 4.485 4.340 -0.000 0.000 0.201 135 Q C 1.846 177.972 176.000 0.210 0.000 0.955 135 Q CA 0.903 56.799 55.803 0.156 0.000 0.870 135 Q CB -0.323 28.465 28.738 0.084 0.000 0.945 135 Q HN 0.767 nan 8.270 nan 0.000 0.461 136 I N -0.598 120.106 120.570 0.223 0.000 2.315 136 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 136 I C 1.774 178.213 176.117 0.537 0.000 1.117 136 I CA 0.823 62.288 61.300 0.275 0.000 1.404 136 I CB -0.203 37.967 38.000 0.283 0.000 1.071 136 I HN 0.167 nan 8.210 nan 0.000 0.419 137 F N 2.094 122.341 119.950 0.494 0.000 2.102 137 F HA -0.225 4.302 4.527 0.000 0.000 0.298 137 F C 2.406 178.381 175.800 0.293 0.000 1.105 137 F CA 1.810 60.072 58.000 0.438 0.000 1.239 137 F CB -0.204 39.030 39.000 0.390 0.000 0.991 137 F HN 0.037 nan 8.300 nan 0.000 0.474 138 E N -0.569 119.933 120.200 0.503 0.000 2.106 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 138 E C 2.087 178.790 176.600 0.172 0.000 0.984 138 E CA 1.333 57.919 56.400 0.310 0.000 0.806 138 E CB -0.556 29.290 29.700 0.243 0.000 0.750 138 E HN 0.528 nan 8.360 nan 0.000 0.458 139 F N 0.827 120.785 119.950 0.014 0.000 2.069 139 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 139 F C 1.893 177.590 175.800 -0.172 0.000 1.113 139 F CA 1.609 59.529 58.000 -0.134 0.000 1.214 139 F CB -0.362 38.480 39.000 -0.263 0.000 0.978 139 F HN -0.044 nan 8.300 nan 0.000 0.474 140 Y N 0.338 120.758 120.300 0.201 0.000 2.242 140 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 140 Y C 2.598 178.389 175.900 -0.181 0.000 1.137 140 Y CA 1.094 59.187 58.100 -0.012 0.000 1.181 140 Y CB -1.313 37.138 38.460 -0.016 0.000 0.989 140 Y HN 0.196 nan 8.280 nan 0.000 0.527 141 A N 0.302 123.083 122.820 -0.065 0.000 1.933 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 141 A C 2.256 179.797 177.584 -0.072 0.000 1.175 141 A CA 1.685 53.654 52.037 -0.113 0.000 0.628 141 A CB -0.467 18.490 19.000 -0.070 0.000 0.814 141 A HN 0.413 nan 8.150 nan 0.000 0.444 142 R N -0.858 119.589 120.500 -0.089 0.000 2.119 142 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 142 R C 1.942 178.144 176.300 -0.164 0.000 1.088 142 R CA 1.144 57.177 56.100 -0.113 0.000 0.984 142 R CB -0.398 29.831 30.300 -0.118 0.000 0.884 142 R HN 0.379 nan 8.270 nan 0.000 0.447 143 V N 0.376 120.143 119.914 -0.245 0.000 2.427 143 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 143 V C 2.388 178.406 176.094 -0.126 0.000 1.051 143 V CA 2.030 64.188 62.300 -0.237 0.000 1.048 143 V CB -0.337 31.301 31.823 -0.310 0.000 0.666 143 V HN 0.342 nan 8.190 nan 0.000 0.456 144 S N -0.041 115.603 115.700 -0.093 0.000 2.368 144 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 144 S C 1.746 176.308 174.600 -0.062 0.000 1.030 144 S CA 1.870 60.028 58.200 -0.070 0.000 0.999 144 S CB -0.455 62.703 63.200 -0.071 0.000 0.844 144 S HN 0.640 nan 8.310 nan 0.000 0.459 145 D N 1.282 121.645 120.400 -0.062 0.000 2.178 145 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 145 D C 1.971 178.242 176.300 -0.049 0.000 0.980 145 D CA 1.230 55.202 54.000 -0.047 0.000 0.842 145 D CB -0.461 40.316 40.800 -0.040 0.000 0.948 145 D HN 0.523 nan 8.370 nan 0.000 0.472 146 A N 0.303 123.084 122.820 -0.065 0.000 2.123 146 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 146 A C 1.311 178.863 177.584 -0.054 0.000 1.152 146 A CA 0.195 52.195 52.037 -0.062 0.000 0.728 146 A CB -0.283 18.669 19.000 -0.081 0.000 0.814 146 A HN 0.373 nan 8.150 nan 0.000 0.464 147 I N -6.965 113.573 120.570 -0.054 0.000 3.170 147 I HA 0.796 4.966 4.170 -0.000 0.000 0.312 147 I C 0.248 176.343 176.117 -0.037 0.000 1.085 147 I CA -0.776 60.497 61.300 -0.045 0.000 0.999 147 I CB 2.222 40.191 38.000 -0.051 0.000 1.233 147 I HN -0.133 nan 8.210 nan 0.000 0.467 148 A N 2.557 125.358 122.820 -0.031 0.000 2.603 148 A HA 0.534 4.854 4.320 -0.000 0.000 0.277 148 A C 0.294 177.866 177.584 -0.020 0.000 1.158 148 A CA -0.310 51.713 52.037 -0.023 0.000 0.962 148 A CB -0.247 18.743 19.000 -0.017 0.000 1.189 148 A HN 0.657 nan 8.150 nan 0.000 0.552 149 I N -2.873 117.679 120.570 -0.030 0.000 2.740 149 I HA 0.623 4.793 4.170 -0.000 0.000 0.303 149 I C -2.789 173.297 176.117 -0.051 0.000 1.044 149 I CA -3.033 58.247 61.300 -0.032 0.000 1.064 149 I CB 2.153 40.129 38.000 -0.041 0.000 1.249 149 I HN -0.166 nan 8.210 nan 0.000 0.433 150 P HA 0.172 nan 4.420 nan 0.000 0.268 150 P C -0.799 176.419 177.300 -0.138 0.000 1.208 150 P CA 0.309 63.364 63.100 -0.074 0.000 0.777 150 P CB 1.047 32.724 31.700 -0.038 0.000 0.875 151 I N 2.343 122.828 120.570 -0.141 0.000 2.404 151 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 151 I C 0.623 176.576 176.117 -0.273 0.000 0.992 151 I CA -0.868 60.333 61.300 -0.166 0.000 1.149 151 I CB 1.719 39.653 38.000 -0.111 0.000 1.315 151 I HN 0.246 nan 8.210 nan 0.000 0.446 152 M N 7.274 126.712 119.600 -0.270 0.000 2.101 152 M HA 0.425 4.905 4.480 -0.000 0.000 0.340 152 M C -1.419 174.719 176.300 -0.269 0.000 1.057 152 M CA -0.605 54.485 55.300 -0.350 0.000 0.984 152 M CB 1.141 33.536 32.600 -0.340 0.000 1.560 152 M HN 0.290 nan 8.290 nan 0.000 0.435 153 V N 5.325 124.974 119.914 -0.442 0.000 2.461 153 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 153 V C -0.014 176.059 176.094 -0.035 0.000 1.047 153 V CA -0.313 61.837 62.300 -0.250 0.000 0.955 153 V CB 1.267 32.844 31.823 -0.410 0.000 0.988 153 V HN 0.826 nan 8.190 nan 0.000 0.471 154 Q N 3.282 123.128 119.800 0.076 0.000 2.303 154 Q HA 0.277 4.617 4.340 -0.000 0.000 0.257 154 Q C -0.871 175.195 176.000 0.110 0.000 0.941 154 Q CA -0.565 55.294 55.803 0.093 0.000 0.931 154 Q CB 1.045 29.843 28.738 0.101 0.000 1.215 154 Q HN 0.809 nan 8.270 nan 0.000 0.437 155 D N 3.538 123.997 120.400 0.099 0.000 2.493 155 D HA 0.482 5.122 4.640 -0.000 0.000 0.235 155 D C -1.567 174.760 176.300 0.045 0.000 1.117 155 D CA -0.170 53.877 54.000 0.079 0.000 0.930 155 D CB 0.458 41.307 40.800 0.083 0.000 1.010 155 D HN 0.568 nan 8.370 nan 0.000 0.514 156 A N 3.780 126.612 122.820 0.021 0.000 2.469 156 A HA 0.642 4.962 4.320 -0.000 0.000 0.299 156 A C -1.992 175.565 177.584 -0.045 0.000 1.098 156 A CA -1.437 50.600 52.037 0.001 0.000 0.737 156 A CB 1.548 20.561 19.000 0.021 0.000 1.312 156 A HN 0.320 nan 8.150 nan 0.000 0.414 157 P HA -0.121 nan 4.420 nan 0.000 0.218 157 P C 1.613 178.845 177.300 -0.114 0.000 1.148 157 P CA 2.139 65.200 63.100 -0.065 0.000 0.822 157 P CB 0.171 31.851 31.700 -0.033 0.000 0.784 158 A N 0.210 122.970 122.820 -0.100 0.000 1.986 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 158 A C 2.312 179.655 177.584 -0.400 0.000 1.171 158 A CA 2.363 54.321 52.037 -0.130 0.000 0.640 158 A CB -1.554 17.439 19.000 -0.013 0.000 0.811 158 A HN 0.378 nan 8.150 nan 0.000 0.451 159 S N -1.803 113.544 115.700 -0.588 0.000 2.461 159 S HA 0.301 4.771 4.470 -0.000 0.000 0.228 159 S C 1.643 175.823 174.600 -0.699 0.000 1.005 159 S CA 1.158 58.600 58.200 -1.263 0.000 0.942 159 S CB -0.689 62.084 63.200 -0.711 0.000 0.776 159 S HN 1.926 nan 8.310 nan 0.000 0.514 160 G N 0.918 109.512 108.800 -0.344 0.000 2.212 160 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 160 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 160 G C 0.137 174.958 174.900 -0.133 0.000 1.002 160 G CA 0.785 45.775 45.100 -0.184 0.000 0.729 160 G HN 0.666 nan 8.290 nan 0.000 0.517 161 T N 0.408 114.873 114.554 -0.148 0.000 2.859 161 T HA 0.691 5.041 4.350 -0.000 0.000 0.281 161 T C 0.398 175.072 174.700 -0.044 0.000 1.005 161 T CA 0.323 62.379 62.100 -0.074 0.000 1.025 161 T CB 1.874 70.712 68.868 -0.051 0.000 0.977 161 T HN 1.189 nan 8.240 nan 0.000 0.458 162 A N 2.997 125.796 122.820 -0.035 0.000 2.269 162 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 162 A C -0.642 176.938 177.584 -0.006 0.000 1.266 162 A CA -0.415 51.608 52.037 -0.024 0.000 0.894 162 A CB -0.255 18.723 19.000 -0.036 0.000 1.147 162 A HN 0.595 nan 8.150 nan 0.000 0.537 163 L N 3.516 124.771 121.223 0.053 0.000 2.408 163 L HA 0.268 4.608 4.340 -0.000 0.000 0.257 163 L C 0.845 177.799 176.870 0.140 0.000 1.053 163 L CA 0.145 55.080 54.840 0.159 0.000 0.922 163 L CB 0.825 43.012 42.059 0.213 0.000 1.261 163 L HN 0.776 nan 8.230 nan 0.000 0.458 164 S N 0.810 116.587 115.700 0.127 0.000 2.573 164 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 164 S C 1.584 176.237 174.600 0.090 0.000 1.346 164 S CA 0.070 58.324 58.200 0.089 0.000 1.034 164 S CB 1.109 64.355 63.200 0.076 0.000 0.879 164 S HN 0.609 nan 8.310 nan 0.000 0.528 165 A N 2.690 125.520 122.820 0.016 0.000 1.908 165 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 165 A C -0.326 177.236 177.584 -0.038 0.000 1.181 165 A CA 1.545 53.553 52.037 -0.048 0.000 0.627 165 A CB -2.110 16.853 19.000 -0.061 0.000 0.818 165 A HN 0.749 nan 8.150 nan 0.000 0.445 166 P HA -0.132 nan 4.420 nan 0.000 0.216 166 P C 1.486 178.839 177.300 0.087 0.000 1.153 166 P CA 0.966 64.088 63.100 0.037 0.000 0.848 166 P CB -0.132 31.602 31.700 0.056 0.000 0.787 167 F N -0.143 119.808 119.950 0.001 0.000 2.146 167 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 167 F C 1.929 177.758 175.800 0.049 0.000 1.096 167 F CA 1.214 59.245 58.000 0.051 0.000 1.275 167 F CB -0.542 38.498 39.000 0.066 0.000 1.008 167 F HN -0.265 nan 8.300 nan 0.000 0.480 168 L N 0.040 121.222 121.223 -0.067 0.000 2.046 168 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 168 L C 2.826 179.526 176.870 -0.282 0.000 1.077 168 L CA 1.182 55.895 54.840 -0.211 0.000 0.747 168 L CB -1.140 40.754 42.059 -0.275 0.000 0.896 168 L HN 0.246 nan 8.230 nan 0.000 0.432 169 A N -0.091 122.580 122.820 -0.249 0.000 1.930 169 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 169 A C 2.416 179.937 177.584 -0.105 0.000 1.175 169 A CA 1.642 53.560 52.037 -0.198 0.000 0.627 169 A CB -0.534 18.378 19.000 -0.147 0.000 0.815 169 A HN 0.337 nan 8.150 nan 0.000 0.443 170 R N -0.825 119.622 120.500 -0.087 0.000 2.081 170 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 170 R C 2.180 178.478 176.300 -0.005 0.000 1.131 170 R CA 1.793 57.883 56.100 -0.016 0.000 0.960 170 R CB -0.308 30.013 30.300 0.035 0.000 0.856 170 R HN 0.532 nan 8.270 nan 0.000 0.436 171 M N -0.164 119.339 119.600 -0.163 0.000 2.117 171 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 171 M C 2.433 178.657 176.300 -0.126 0.000 1.065 171 M CA 1.760 56.914 55.300 -0.242 0.000 1.114 171 M CB -0.299 32.028 32.600 -0.455 0.000 1.361 171 M HN 0.331 nan 8.290 nan 0.000 0.408 172 A N 0.563 123.373 122.820 -0.016 0.000 1.933 172 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 172 A C 2.154 179.735 177.584 -0.004 0.000 1.175 172 A CA 1.458 53.524 52.037 0.048 0.000 0.628 172 A CB -0.542 18.552 19.000 0.156 0.000 0.814 172 A HN 0.464 nan 8.150 nan 0.000 0.444 173 R N -0.699 119.798 120.500 -0.005 0.000 2.119 173 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 173 R C 1.567 177.881 176.300 0.024 0.000 1.088 173 R CA 1.386 57.489 56.100 0.005 0.000 0.984 173 R CB -0.112 30.192 30.300 0.008 0.000 0.884 173 R HN 0.636 nan 8.270 nan 0.000 0.447 174 E N -0.043 120.187 120.200 0.050 0.000 2.431 174 E HA 0.164 4.514 4.350 -0.000 0.000 0.200 174 E C 0.025 176.648 176.600 0.039 0.000 0.995 174 E CA 0.115 56.577 56.400 0.103 0.000 0.915 174 E CB 0.660 30.531 29.700 0.284 0.000 0.930 174 E HN 0.169 nan 8.360 nan 0.000 0.496 175 I N 1.618 122.145 120.570 -0.073 0.000 2.354 175 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 175 I C 1.269 177.330 176.117 -0.092 0.000 1.007 175 I CA -0.241 60.979 61.300 -0.134 0.000 1.167 175 I CB 1.573 39.399 38.000 -0.289 0.000 1.320 175 I HN 0.022 nan 8.210 nan 0.000 0.458 176 E N 4.498 124.663 120.200 -0.058 0.000 2.068 176 E HA -0.291 4.059 4.350 -0.000 0.000 0.207 176 E C 1.312 177.878 176.600 -0.057 0.000 1.032 176 E CA 1.937 58.310 56.400 -0.045 0.000 0.839 176 E CB 0.264 29.946 29.700 -0.031 0.000 0.758 176 E HN 0.601 nan 8.360 nan 0.000 0.457 177 Q N -0.248 119.511 119.800 -0.070 0.000 2.432 177 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 177 Q C 0.187 176.117 176.000 -0.116 0.000 0.945 177 Q CA 0.226 55.985 55.803 -0.073 0.000 0.924 177 Q CB 0.493 29.192 28.738 -0.066 0.000 1.016 177 Q HN 0.159 nan 8.270 nan 0.000 0.503 178 V N 1.900 121.717 119.914 -0.162 0.000 2.390 178 V HA 0.168 4.288 4.120 -0.000 0.000 0.260 178 V C 0.807 176.747 176.094 -0.257 0.000 1.043 178 V CA 0.634 62.767 62.300 -0.278 0.000 1.047 178 V CB 0.406 32.040 31.823 -0.315 0.000 1.066 178 V HN 0.217 nan 8.190 nan 0.000 0.481 179 A N 4.430 127.064 122.820 -0.309 0.000 2.377 179 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 179 A C 0.129 177.395 177.584 -0.529 0.000 1.359 179 A CA 0.098 51.979 52.037 -0.261 0.000 1.026 179 A CB 0.471 19.409 19.000 -0.104 0.000 1.224 179 A HN 0.560 nan 8.150 nan 0.000 0.528 180 Y N -1.280 118.554 120.300 -0.777 0.000 2.509 180 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 180 Y C -0.739 174.445 175.900 -1.192 0.000 1.038 180 Y CA -1.468 56.138 58.100 -0.823 0.000 1.089 180 Y CB 1.430 39.382 38.460 -0.846 0.000 1.241 180 Y HN 0.115 nan 8.280 nan 0.000 0.468 181 F N 0.524 120.306 119.950 -0.279 0.000 2.591 181 F HA 0.444 4.971 4.527 0.000 0.000 0.309 181 F C -0.531 175.208 175.800 -0.101 0.000 1.098 181 F CA -1.309 56.588 58.000 -0.173 0.000 0.937 181 F CB 2.111 41.025 39.000 -0.142 0.000 1.250 181 F HN 0.160 nan 8.300 nan 0.000 0.447 182 K N 3.813 124.284 120.400 0.119 0.000 2.473 182 K HA 0.477 4.797 4.320 -0.000 0.000 0.246 182 K C -1.311 175.362 176.600 0.121 0.000 1.011 182 K CA -0.419 55.948 56.287 0.135 0.000 0.984 182 K CB 0.479 33.038 32.500 0.098 0.000 1.250 182 K HN 0.507 nan 8.250 nan 0.000 0.454 183 I N 4.450 125.091 120.570 0.118 0.000 2.294 183 I HA 0.097 4.266 4.170 -0.000 0.000 0.295 183 I C 0.434 176.581 176.117 0.049 0.000 1.098 183 I CA 0.330 61.673 61.300 0.073 0.000 1.277 183 I CB 0.818 38.846 38.000 0.047 0.000 1.434 183 I HN 0.741 nan 8.210 nan 0.000 0.498 184 E N 2.952 123.175 120.200 0.039 0.000 2.603 184 E HA 0.056 4.406 4.350 -0.000 0.000 0.211 184 E C 0.398 177.005 176.600 0.013 0.000 0.995 184 E CA -0.091 56.322 56.400 0.022 0.000 0.990 184 E CB 0.747 30.458 29.700 0.018 0.000 1.036 184 E HN 0.681 nan 8.360 nan 0.000 0.475 185 T N -0.096 114.465 114.554 0.012 0.000 2.874 185 T HA 0.298 4.648 4.350 -0.000 0.000 0.281 185 T C -2.260 172.442 174.700 0.002 0.000 0.994 185 T CA -1.894 60.208 62.100 0.003 0.000 1.015 185 T CB 0.979 69.848 68.868 0.001 0.000 1.028 185 T HN -0.187 nan 8.240 nan 0.000 0.523 186 P HA 0.194 nan 4.420 nan 0.000 0.264 186 P C 0.840 178.139 177.300 -0.002 0.000 1.183 186 P CA 0.656 63.757 63.100 0.000 0.000 0.763 186 P CB -0.015 31.684 31.700 -0.001 0.000 0.807 187 G N 2.410 111.209 108.800 -0.002 0.000 2.225 187 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 187 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 187 G C 1.030 175.924 174.900 -0.010 0.000 1.060 187 G CA 0.262 45.358 45.100 -0.007 0.000 0.833 187 G HN 0.739 nan 8.290 nan 0.000 0.498 188 A N -0.327 122.488 122.820 -0.008 0.000 1.940 188 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 188 A C 2.853 180.425 177.584 -0.020 0.000 1.176 188 A CA 2.637 54.669 52.037 -0.009 0.000 0.631 188 A CB -0.725 18.274 19.000 -0.002 0.000 0.814 188 A HN 1.979 nan 8.150 nan 0.000 0.446 189 A N 0.583 123.387 122.820 -0.027 0.000 1.865 189 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 189 A C 1.956 179.522 177.584 -0.030 0.000 1.191 189 A CA 1.851 53.866 52.037 -0.037 0.000 0.623 189 A CB -0.697 18.277 19.000 -0.044 0.000 0.826 189 A HN 0.588 nan 8.150 nan 0.000 0.444 190 N N -0.261 118.424 118.700 -0.025 0.000 2.120 190 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 190 N C 1.708 177.202 175.510 -0.027 0.000 1.024 190 N CA 1.671 54.708 53.050 -0.023 0.000 0.852 190 N CB -0.366 38.110 38.487 -0.019 0.000 1.003 190 N HN 0.668 nan 8.380 nan 0.000 0.424 191 K N 1.057 121.440 120.400 -0.028 0.000 2.057 191 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 191 K C 2.157 178.724 176.600 -0.056 0.000 1.050 191 K CA 0.627 56.891 56.287 -0.038 0.000 0.935 191 K CB -0.097 32.385 32.500 -0.031 0.000 0.715 191 K HN 0.036 nan 8.250 nan 0.000 0.439 192 L N 0.501 121.696 121.223 -0.047 0.000 2.042 192 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 192 L C 2.795 179.632 176.870 -0.056 0.000 1.076 192 L CA 1.409 56.216 54.840 -0.054 0.000 0.749 192 L CB -0.368 41.673 42.059 -0.031 0.000 0.893 192 L HN 0.232 nan 8.230 nan 0.000 0.432 193 R N -0.086 120.390 120.500 -0.039 0.000 2.081 193 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 193 R C 2.242 178.518 176.300 -0.040 0.000 1.131 193 R CA 1.734 57.816 56.100 -0.029 0.000 0.960 193 R CB -0.005 30.285 30.300 -0.016 0.000 0.856 193 R HN 0.213 nan 8.270 nan 0.000 0.436 194 E N 0.360 120.531 120.200 -0.047 0.000 2.107 194 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 194 E C 1.776 178.327 176.600 -0.081 0.000 0.982 194 E CA 0.729 57.098 56.400 -0.052 0.000 0.809 194 E CB -0.198 29.476 29.700 -0.044 0.000 0.756 194 E HN 0.249 nan 8.360 nan 0.000 0.459 195 L N 0.349 121.502 121.223 -0.117 0.000 2.017 195 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 195 L C 2.091 178.856 176.870 -0.176 0.000 1.073 195 L CA 1.682 56.404 54.840 -0.196 0.000 0.745 195 L CB -0.409 41.476 42.059 -0.289 0.000 0.894 195 L HN 0.250 nan 8.230 nan 0.000 0.432 196 I N -0.814 119.681 120.570 -0.124 0.000 2.226 196 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 196 I C 2.737 178.815 176.117 -0.065 0.000 1.100 196 I CA 1.365 62.613 61.300 -0.088 0.000 1.374 196 I CB -0.377 37.593 38.000 -0.049 0.000 1.057 196 I HN 0.310 nan 8.210 nan 0.000 0.413 197 R N 1.221 121.689 120.500 -0.054 0.000 2.081 197 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 197 R C 2.260 178.534 176.300 -0.043 0.000 1.131 197 R CA 1.407 57.484 56.100 -0.038 0.000 0.960 197 R CB -0.073 30.210 30.300 -0.028 0.000 0.856 197 R HN 0.327 nan 8.270 nan 0.000 0.436 198 L N -1.172 120.016 121.223 -0.059 0.000 2.209 198 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 198 L C 2.377 179.207 176.870 -0.066 0.000 1.094 198 L CA 1.002 55.809 54.840 -0.056 0.000 0.790 198 L CB -0.217 41.806 42.059 -0.059 0.000 0.932 198 L HN 0.385 nan 8.230 nan 0.000 0.447 199 G N -0.905 107.838 108.800 -0.095 0.000 2.539 199 G HA2 0.316 4.276 3.960 -0.000 0.000 0.215 199 G HA3 0.316 4.276 3.960 -0.000 0.000 0.215 199 G C 1.025 175.887 174.900 -0.063 0.000 1.141 199 G CA 0.565 45.608 45.100 -0.096 0.000 0.806 199 G HN 0.488 nan 8.290 nan 0.000 0.533 200 G N 1.265 110.032 108.800 -0.056 0.000 2.564 200 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 200 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 200 G C 0.704 175.582 174.900 -0.037 0.000 1.242 200 G CA 0.889 45.966 45.100 -0.037 0.000 0.951 200 G HN 0.683 nan 8.290 nan 0.000 0.564 201 D N 0.458 120.841 120.400 -0.027 0.000 2.384 201 D HA 0.325 4.965 4.640 -0.000 0.000 0.222 201 D C 2.215 178.493 176.300 -0.036 0.000 0.976 201 D CA 1.960 55.943 54.000 -0.028 0.000 0.915 201 D CB -0.416 40.372 40.800 -0.019 0.000 0.896 201 D HN 1.046 nan 8.370 nan 0.000 0.523 202 A N 0.550 123.350 122.820 -0.033 0.000 2.066 202 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 202 A C 1.076 178.646 177.584 -0.023 0.000 1.157 202 A CA 0.254 52.275 52.037 -0.028 0.000 0.670 202 A CB -0.309 18.680 19.000 -0.019 0.000 0.804 202 A HN 0.237 nan 8.150 nan 0.000 0.453 203 I N 1.299 121.847 120.570 -0.036 0.000 2.278 203 I HA 0.069 4.239 4.170 -0.000 0.000 0.300 203 I C 1.176 177.233 176.117 -0.100 0.000 1.174 203 I CA 0.242 61.528 61.300 -0.023 0.000 1.347 203 I CB -0.434 37.514 38.000 -0.086 0.000 1.473 203 I HN 0.532 nan 8.210 nan 0.000 0.595 204 E N 4.417 124.485 120.200 -0.221 0.000 2.158 204 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 204 E C 1.014 177.284 176.600 -0.549 0.000 0.982 204 E CA 0.450 56.627 56.400 -0.370 0.000 0.823 204 E CB 0.405 29.826 29.700 -0.464 0.000 0.766 204 E HN 0.688 nan 8.360 nan 0.000 0.468 205 G N 2.497 110.817 108.800 -0.799 0.000 3.764 205 G HA2 0.252 4.212 3.960 -0.000 0.000 0.333 205 G HA3 0.252 4.212 3.960 -0.000 0.000 0.333 205 G C -2.795 171.961 174.900 -0.239 0.000 1.551 205 G CA -1.050 43.630 45.100 -0.700 0.000 0.995 205 G HN 0.042 nan 8.290 nan 0.000 0.485 206 P HA 0.218 nan 4.420 nan 0.000 0.274 206 P C -0.896 176.658 177.300 0.423 0.000 1.470 206 P CA -0.379 62.830 63.100 0.182 0.000 1.001 206 P CB 0.695 32.441 31.700 0.077 0.000 1.332 207 W N 2.970 124.295 121.300 0.042 0.000 2.655 207 W HA 0.353 5.013 4.660 -0.000 0.000 0.358 207 W C 0.504 177.024 176.519 0.001 0.000 1.100 207 W CA -0.477 56.875 57.345 0.012 0.000 1.195 207 W CB 0.824 30.293 29.460 0.016 0.000 1.403 207 W HN 0.287 nan 8.180 nan 0.000 0.589 208 D N -1.154 119.366 120.400 0.201 0.000 2.621 208 D HA 0.794 5.434 4.640 -0.000 0.000 0.255 208 D C 0.149 176.494 176.300 0.076 0.000 1.122 208 D CA -0.589 53.468 54.000 0.095 0.000 1.096 208 D CB 1.549 42.359 40.800 0.016 0.000 1.282 208 D HN 0.434 nan 8.370 nan 0.000 0.619 209 G N -1.511 107.305 108.800 0.026 0.000 3.321 209 G HA2 0.325 4.285 3.960 -0.000 0.000 0.169 209 G HA3 0.325 4.285 3.960 -0.000 0.000 0.169 209 G C -0.769 174.099 174.900 -0.054 0.000 1.153 209 G CA -0.384 44.706 45.100 -0.016 0.000 1.007 209 G HN 0.571 nan 8.290 nan 0.000 0.668 210 E N 0.383 120.528 120.200 -0.092 0.000 2.269 210 E HA -0.231 4.119 4.350 -0.000 0.000 0.223 210 E C -0.016 176.533 176.600 -0.085 0.000 1.244 210 E CA 0.705 57.051 56.400 -0.090 0.000 0.713 210 E CB -0.739 28.949 29.700 -0.020 0.000 1.178 210 E HN 0.552 nan 8.360 nan 0.000 0.370 211 E N -3.126 116.971 120.200 -0.171 0.000 2.971 211 E HA -0.328 4.022 4.350 -0.000 0.000 0.271 211 E C 0.422 177.011 176.600 -0.018 0.000 1.053 211 E CA 1.580 57.908 56.400 -0.119 0.000 0.817 211 E CB -1.760 27.917 29.700 -0.037 0.000 1.410 211 E HN 1.022 nan 8.360 nan 0.000 0.445 212 A N -1.576 121.239 122.820 -0.008 0.000 3.031 212 A HA -0.280 4.040 4.320 -0.000 0.000 0.244 212 A C 1.344 179.007 177.584 0.133 0.000 1.341 212 A CA 0.931 52.996 52.037 0.047 0.000 0.943 212 A CB -2.226 16.805 19.000 0.051 0.000 1.122 212 A HN 0.512 nan 8.150 nan 0.000 0.760 213 I N 0.689 121.325 120.570 0.109 0.000 2.361 213 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 213 I C 1.998 178.228 176.117 0.187 0.000 1.133 213 I CA 2.945 64.330 61.300 0.142 0.000 1.413 213 I CB -0.032 38.025 38.000 0.095 0.000 1.073 213 I HN 0.901 nan 8.210 nan 0.000 0.424 214 T N -2.120 112.503 114.554 0.115 0.000 3.248 214 T HA 0.204 4.554 4.350 -0.000 0.000 0.271 214 T C 1.652 176.336 174.700 -0.028 0.000 1.005 214 T CA -0.256 61.888 62.100 0.073 0.000 0.902 214 T CB -0.526 68.358 68.868 0.027 0.000 1.102 214 T HN 0.264 nan 8.240 nan 0.000 0.548 215 L N 0.273 121.486 121.223 -0.018 0.000 1.990 215 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 215 L C 2.313 178.954 176.870 -0.382 0.000 1.072 215 L CA 1.643 56.387 54.840 -0.161 0.000 0.755 215 L CB -0.422 41.595 42.059 -0.070 0.000 0.889 215 L HN 0.381 nan 8.230 nan 0.000 0.432 216 L N -0.046 120.779 121.223 -0.663 0.000 2.012 216 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 216 L C 2.634 179.306 176.870 -0.330 0.000 1.073 216 L CA 2.147 56.592 54.840 -0.659 0.000 0.748 216 L CB -0.779 40.729 42.059 -0.918 0.000 0.891 216 L HN 0.265 nan 8.230 nan 0.000 0.431 217 A N -1.212 121.478 122.820 -0.217 0.000 1.969 217 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 217 A C 1.936 179.433 177.584 -0.145 0.000 1.169 217 A CA 1.665 53.627 52.037 -0.125 0.000 0.635 217 A CB -0.628 18.314 19.000 -0.097 0.000 0.810 217 A HN 0.505 nan 8.150 nan 0.000 0.445 218 D N 0.172 120.455 120.400 -0.194 0.000 2.144 218 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 218 D C 1.911 178.035 176.300 -0.294 0.000 0.978 218 D CA 0.858 54.749 54.000 -0.182 0.000 0.833 218 D CB -0.319 40.397 40.800 -0.140 0.000 0.961 218 D HN 0.449 nan 8.370 nan 0.000 0.470 219 L N 0.385 121.281 121.223 -0.545 0.000 2.083 219 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 219 L C 2.503 178.821 176.870 -0.921 0.000 1.083 219 L CA 0.982 55.258 54.840 -0.939 0.000 0.752 219 L CB -0.427 40.656 42.059 -1.626 0.000 0.899 219 L HN 0.175 nan 8.230 nan 0.000 0.433 220 H N -0.284 118.302 119.070 -0.806 0.000 2.387 220 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 220 H C 2.183 177.449 175.328 -0.105 0.000 1.090 220 H CA 1.499 57.372 56.048 -0.292 0.000 1.332 220 H CB 0.142 29.794 29.762 -0.185 0.000 1.386 220 H HN 0.362 nan 8.280 nan 0.000 0.516 221 A N -0.066 122.739 122.820 -0.026 0.000 2.168 221 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 221 A C 1.947 179.523 177.584 -0.012 0.000 1.152 221 A CA 1.247 53.276 52.037 -0.012 0.000 0.716 221 A CB -0.175 18.802 19.000 -0.038 0.000 0.794 221 A HN 0.563 nan 8.150 nan 0.000 0.465 222 G N -2.619 106.159 108.800 -0.037 0.000 2.159 222 G HA2 0.211 4.171 3.960 -0.000 0.000 0.170 222 G HA3 0.211 4.171 3.960 -0.000 0.000 0.170 222 G C 0.276 175.169 174.900 -0.011 0.000 1.007 222 G CA 0.030 45.133 45.100 0.004 0.000 0.672 222 G HN 1.450 nan 8.290 nan 0.000 0.507 223 A N 0.551 123.328 122.820 -0.072 0.000 2.477 223 A HA 0.658 4.978 4.320 -0.000 0.000 0.246 223 A C 1.460 179.020 177.584 -0.039 0.000 1.078 223 A CA 1.487 53.505 52.037 -0.032 0.000 0.770 223 A CB 0.335 19.286 19.000 -0.082 0.000 1.011 223 A HN 1.506 nan 8.150 nan 0.000 0.494 224 T N -0.418 114.165 114.554 0.047 0.000 3.044 224 T HA 0.513 4.863 4.350 -0.000 0.000 0.260 224 T C 0.578 175.137 174.700 -0.235 0.000 1.019 224 T CA 0.408 62.515 62.100 0.012 0.000 0.921 224 T CB 0.059 69.014 68.868 0.146 0.000 1.053 224 T HN 1.474 nan 8.240 nan 0.000 0.533 225 G N -0.044 108.428 108.800 -0.546 0.000 2.704 225 G HA2 0.685 4.645 3.960 -0.000 0.000 0.293 225 G HA3 0.685 4.645 3.960 -0.000 0.000 0.293 225 G C -1.890 172.572 174.900 -0.730 0.000 1.421 225 G CA -0.520 43.802 45.100 -1.297 0.000 0.870 225 G HN 0.587 nan 8.290 nan 0.000 0.492 226 A N 0.771 123.241 122.820 -0.582 0.000 2.427 226 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 226 A C -0.725 176.789 177.584 -0.116 0.000 1.036 226 A CA -0.520 51.384 52.037 -0.222 0.000 0.701 226 A CB 1.726 20.623 19.000 -0.171 0.000 1.250 226 A HN 0.931 nan 8.150 nan 0.000 0.412 227 M N 3.850 123.459 119.600 0.015 0.000 2.047 227 M HA 0.432 4.912 4.480 -0.000 0.000 0.342 227 M C 0.245 176.512 176.300 -0.055 0.000 1.058 227 M CA 0.000 55.331 55.300 0.051 0.000 0.991 227 M CB 0.715 33.395 32.600 0.134 0.000 1.474 227 M HN 0.944 nan 8.290 nan 0.000 0.419 228 T N 1.506 116.000 114.554 -0.100 0.000 2.819 228 T HA 0.823 5.173 4.350 -0.000 0.000 0.271 228 T C 0.503 175.085 174.700 -0.197 0.000 0.986 228 T CA -0.672 61.323 62.100 -0.176 0.000 0.989 228 T CB 1.045 69.789 68.868 -0.206 0.000 1.396 228 T HN 0.649 nan 8.240 nan 0.000 0.597 229 G N -1.175 107.488 108.800 -0.230 0.000 2.539 229 G HA2 0.455 4.415 3.960 -0.000 0.000 0.258 229 G HA3 0.455 4.415 3.960 -0.000 0.000 0.258 229 G C 0.861 175.676 174.900 -0.142 0.000 1.202 229 G CA -0.447 44.599 45.100 -0.089 0.000 0.851 229 G HN 1.095 nan 8.290 nan 0.000 0.556 230 G N -0.635 108.161 108.800 -0.007 0.000 3.141 230 G HA2 0.280 4.240 3.960 -0.000 0.000 0.218 230 G HA3 0.280 4.240 3.960 -0.000 0.000 0.218 230 G C 1.294 176.244 174.900 0.082 0.000 1.170 230 G CA 0.879 45.976 45.100 -0.005 0.000 0.769 230 G HN 0.860 nan 8.290 nan 0.000 0.546 231 G N 0.984 109.806 108.800 0.037 0.000 2.408 231 G HA2 0.127 4.087 3.960 -0.000 0.000 0.215 231 G HA3 0.127 4.087 3.960 -0.000 0.000 0.215 231 G C 0.679 175.826 174.900 0.412 0.000 1.156 231 G CA 0.693 45.930 45.100 0.227 0.000 0.793 231 G HN 0.598 nan 8.290 nan 0.000 0.535 232 F N -1.377 118.691 119.950 0.196 0.000 2.541 232 F HA 0.451 4.978 4.527 -0.000 0.000 0.368 232 F C -1.952 173.821 175.800 -0.044 0.000 1.530 232 F CA -2.855 55.236 58.000 0.152 0.000 1.102 232 F CB 0.752 39.900 39.000 0.247 0.000 1.382 232 F HN -0.143 nan 8.300 nan 0.000 0.541 233 P HA -0.192 nan 4.420 nan 0.000 0.222 233 P C 0.905 178.082 177.300 -0.205 0.000 1.147 233 P CA 1.620 64.587 63.100 -0.222 0.000 0.790 233 P CB 0.241 31.800 31.700 -0.235 0.000 0.780 234 D N -0.080 120.229 120.400 -0.153 0.000 2.219 234 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 234 D C 2.098 178.202 176.300 -0.328 0.000 0.970 234 D CA 1.337 55.242 54.000 -0.159 0.000 0.851 234 D CB -1.278 39.499 40.800 -0.039 0.000 0.943 234 D HN 0.196 nan 8.370 nan 0.000 0.488 235 G N 0.477 108.915 108.800 -0.604 0.000 2.551 235 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 235 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 235 G C 1.787 176.024 174.900 -1.105 0.000 1.137 235 G CA 0.014 44.106 45.100 -1.680 0.000 0.798 235 G HN 0.289 nan 8.290 nan 0.000 0.536 236 I N -0.538 119.741 120.570 -0.486 0.000 2.628 236 I HA 0.091 4.261 4.170 -0.000 0.000 0.255 236 I C 2.642 178.646 176.117 -0.187 0.000 1.119 236 I CA 0.135 61.284 61.300 -0.252 0.000 1.448 236 I CB -0.152 37.760 38.000 -0.147 0.000 1.133 236 I HN 0.034 nan 8.210 nan 0.000 0.438 237 R N 1.519 121.906 120.500 -0.189 0.000 2.133 237 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 237 R C -0.593 175.654 176.300 -0.088 0.000 1.151 237 R CA 2.013 58.033 56.100 -0.133 0.000 0.971 237 R CB -1.087 29.133 30.300 -0.135 0.000 0.866 237 R HN 0.211 nan 8.270 nan 0.000 0.447 238 P HA -0.141 nan 4.420 nan 0.000 0.219 238 P C 0.874 178.183 177.300 0.016 0.000 1.146 238 P CA 1.277 64.357 63.100 -0.034 0.000 0.808 238 P CB 0.000 31.677 31.700 -0.038 0.000 0.779 239 I N -1.762 118.812 120.570 0.007 0.000 2.202 239 I HA -0.226 3.943 4.170 -0.000 0.000 0.242 239 I C 2.002 178.169 176.117 0.083 0.000 1.091 239 I CA 1.347 62.688 61.300 0.069 0.000 1.368 239 I CB -0.664 37.375 38.000 0.065 0.000 1.058 239 I HN -0.105 nan 8.210 nan 0.000 0.410 240 L N 0.132 121.369 121.223 0.022 0.000 2.093 240 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 240 L C 2.563 179.488 176.870 0.092 0.000 1.085 240 L CA 1.343 56.203 54.840 0.033 0.000 0.755 240 L CB -0.603 41.427 42.059 -0.048 0.000 0.904 240 L HN 0.156 nan 8.230 nan 0.000 0.435 241 E N 0.027 120.260 120.200 0.054 0.000 2.072 241 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 241 E C 2.381 179.028 176.600 0.079 0.000 0.985 241 E CA 1.352 57.784 56.400 0.053 0.000 0.801 241 E CB -0.355 29.358 29.700 0.022 0.000 0.750 241 E HN 0.462 nan 8.360 nan 0.000 0.452 242 A N 1.465 124.346 122.820 0.101 0.000 1.902 242 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 242 A C 2.057 179.718 177.584 0.128 0.000 1.181 242 A CA 1.173 53.273 52.037 0.105 0.000 0.623 242 A CB -1.016 18.063 19.000 0.132 0.000 0.818 242 A HN 0.451 nan 8.150 nan 0.000 0.443 243 W N 0.744 122.061 121.300 0.028 0.000 2.355 243 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 243 W C 2.314 178.863 176.519 0.050 0.000 1.206 243 W CA 1.780 59.150 57.345 0.042 0.000 1.284 243 W CB -0.344 29.083 29.460 -0.056 0.000 1.145 243 W HN 0.327 nan 8.180 nan 0.000 0.502 244 R N 0.234 120.851 120.500 0.195 0.000 2.139 244 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 244 R C 1.876 178.173 176.300 -0.005 0.000 1.145 244 R CA 1.835 57.995 56.100 0.099 0.000 0.976 244 R CB -0.442 29.913 30.300 0.090 0.000 0.866 244 R HN 0.305 nan 8.270 nan 0.000 0.449 245 E N -0.898 119.288 120.200 -0.022 0.000 2.482 245 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 245 E C 0.866 177.381 176.600 -0.141 0.000 1.047 245 E CA 0.427 56.792 56.400 -0.059 0.000 0.869 245 E CB 0.321 30.000 29.700 -0.034 0.000 0.836 245 E HN 0.555 nan 8.360 nan 0.000 0.520 246 G N 2.130 110.788 108.800 -0.238 0.000 2.143 246 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 246 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 246 G C 0.256 174.834 174.900 -0.537 0.000 0.981 246 G CA -0.153 44.685 45.100 -0.438 0.000 0.665 246 G HN 0.163 nan 8.290 nan 0.000 0.528 247 R N 0.351 120.676 120.500 -0.291 0.000 3.171 247 R HA 0.307 4.647 4.340 -0.000 0.000 0.241 247 R C 0.992 177.262 176.300 -0.050 0.000 1.421 247 R CA -0.615 55.377 56.100 -0.180 0.000 1.444 247 R CB 0.105 30.368 30.300 -0.061 0.000 1.247 247 R HN 0.350 nan 8.270 nan 0.000 0.636 248 H N 0.782 119.695 119.070 -0.263 0.000 2.387 248 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 248 H C 1.062 176.450 175.328 0.100 0.000 1.090 248 H CA 1.180 57.119 56.048 -0.181 0.000 1.332 248 H CB 0.319 29.904 29.762 -0.295 0.000 1.386 248 H HN 0.400 nan 8.280 nan 0.000 0.516 249 D N 0.211 120.722 120.400 0.185 0.000 2.144 249 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 249 D C 1.955 178.398 176.300 0.239 0.000 0.978 249 D CA 1.202 55.321 54.000 0.197 0.000 0.833 249 D CB -0.366 40.494 40.800 0.101 0.000 0.961 249 D HN 0.411 nan 8.370 nan 0.000 0.470 250 D N 0.278 120.779 120.400 0.169 0.000 2.144 250 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 250 D C 1.952 178.382 176.300 0.215 0.000 0.978 250 D CA 1.399 55.498 54.000 0.165 0.000 0.833 250 D CB 0.012 40.875 40.800 0.104 0.000 0.961 250 D HN 0.072 nan 8.370 nan 0.000 0.470 251 A N -0.581 122.390 122.820 0.252 0.000 1.902 251 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 251 A C 2.214 179.987 177.584 0.314 0.000 1.181 251 A CA 1.570 53.781 52.037 0.289 0.000 0.623 251 A CB -1.337 17.911 19.000 0.413 0.000 0.818 251 A HN 0.542 nan 8.150 nan 0.000 0.443 252 Y N 0.593 121.049 120.300 0.259 0.000 2.145 252 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 252 Y C 2.635 178.702 175.900 0.278 0.000 1.145 252 Y CA 1.434 59.706 58.100 0.287 0.000 1.148 252 Y CB -0.484 38.124 38.460 0.246 0.000 0.981 252 Y HN 0.313 nan 8.280 nan 0.000 0.507 253 A N 0.670 123.669 122.820 0.297 0.000 1.883 253 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 253 A C 2.276 179.934 177.584 0.124 0.000 1.186 253 A CA 2.004 54.152 52.037 0.186 0.000 0.624 253 A CB -0.650 18.477 19.000 0.211 0.000 0.822 253 A HN 0.562 nan 8.150 nan 0.000 0.444 254 R N -2.342 118.267 120.500 0.182 0.000 2.075 254 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 254 R C 2.188 178.652 176.300 0.273 0.000 1.126 254 R CA 1.548 57.788 56.100 0.233 0.000 0.963 254 R CB -0.532 29.883 30.300 0.193 0.000 0.858 254 R HN 0.672 nan 8.270 nan 0.000 0.435 255 Y N 1.972 122.302 120.300 0.049 0.000 2.128 255 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 255 Y C 2.517 178.394 175.900 -0.038 0.000 1.154 255 Y CA 1.839 59.945 58.100 0.009 0.000 1.149 255 Y CB -0.411 38.017 38.460 -0.054 0.000 0.976 255 Y HN 0.066 nan 8.280 nan 0.000 0.505 256 Q N -0.051 119.606 119.800 -0.238 0.000 2.096 256 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 256 Q C 2.321 178.217 176.000 -0.172 0.000 0.982 256 Q CA 1.794 57.397 55.803 -0.334 0.000 0.850 256 Q CB -0.398 28.119 28.738 -0.368 0.000 0.901 256 Q HN 0.590 nan 8.270 nan 0.000 0.422 257 A N -0.181 122.608 122.820 -0.053 0.000 1.902 257 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 257 A C 1.346 178.799 177.584 -0.218 0.000 1.181 257 A CA 1.392 53.368 52.037 -0.101 0.000 0.623 257 A CB -0.938 18.044 19.000 -0.029 0.000 0.818 257 A HN 0.642 nan 8.150 nan 0.000 0.443 258 W N -1.341 119.887 121.300 -0.120 0.000 3.197 258 W HA 0.280 4.940 4.660 -0.000 0.000 0.274 258 W C 1.591 178.017 176.519 -0.155 0.000 1.297 258 W CA -0.026 57.248 57.345 -0.119 0.000 1.662 258 W CB -0.208 29.240 29.460 -0.020 0.000 1.106 258 W HN 0.301 nan 8.180 nan 0.000 0.663 259 L N 2.028 123.194 121.223 -0.096 0.000 2.081 259 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 259 L C -0.671 176.146 176.870 -0.089 0.000 1.080 259 L CA 2.205 56.921 54.840 -0.207 0.000 0.754 259 L CB -1.644 40.135 42.059 -0.467 0.000 0.893 259 L HN -0.210 nan 8.230 nan 0.000 0.433 260 P HA -0.187 nan 4.420 nan 0.000 0.216 260 P C 2.207 179.491 177.300 -0.026 0.000 1.150 260 P CA 1.300 64.359 63.100 -0.069 0.000 0.837 260 P CB -0.023 31.607 31.700 -0.116 0.000 0.786 261 L N -1.064 120.112 121.223 -0.078 0.000 2.027 261 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 261 L C 2.212 179.154 176.870 0.120 0.000 1.074 261 L CA 1.575 56.357 54.840 -0.096 0.000 0.745 261 L CB -0.577 41.253 42.059 -0.381 0.000 0.898 261 L HN -0.072 nan 8.230 nan 0.000 0.433 262 I N -0.090 120.606 120.570 0.210 0.000 2.163 262 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 262 I C 2.384 178.634 176.117 0.223 0.000 1.085 262 I CA 1.717 63.221 61.300 0.340 0.000 1.347 262 I CB -0.565 37.596 38.000 0.269 0.000 1.044 262 I HN 0.450 nan 8.210 nan 0.000 0.408 263 N N 0.205 118.987 118.700 0.137 0.000 2.166 263 N HA -0.268 4.472 4.740 -0.000 0.000 0.186 263 N C 2.053 177.642 175.510 0.131 0.000 1.019 263 N CA 1.421 54.535 53.050 0.107 0.000 0.856 263 N CB -0.040 38.483 38.487 0.059 0.000 0.993 263 N HN 0.388 nan 8.380 nan 0.000 0.426 264 H N 0.813 119.921 119.070 0.064 0.000 2.389 264 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 264 H C 2.096 177.492 175.328 0.114 0.000 1.081 264 H CA 1.845 57.931 56.048 0.064 0.000 1.345 264 H CB 0.019 29.801 29.762 0.033 0.000 1.393 264 H HN 0.368 nan 8.280 nan 0.000 0.520 265 E N -0.254 120.089 120.200 0.238 0.000 2.047 265 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 265 E C 2.208 178.923 176.600 0.191 0.000 0.987 265 E CA 1.040 57.590 56.400 0.250 0.000 0.799 265 E CB -0.168 29.766 29.700 0.391 0.000 0.752 265 E HN 0.501 nan 8.360 nan 0.000 0.449 266 N N 0.300 119.100 118.700 0.168 0.000 2.166 266 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 266 N C 1.484 177.044 175.510 0.084 0.000 1.019 266 N CA 1.142 54.273 53.050 0.135 0.000 0.856 266 N CB 0.114 38.665 38.487 0.107 0.000 0.993 266 N HN 0.210 nan 8.380 nan 0.000 0.426 267 R N -1.171 119.346 120.500 0.028 0.000 2.344 267 R HA 0.210 4.550 4.340 -0.000 0.000 0.209 267 R C 1.271 177.521 176.300 -0.082 0.000 0.886 267 R CA -0.080 56.013 56.100 -0.013 0.000 1.040 267 R CB 0.420 30.716 30.300 -0.008 0.000 1.114 267 R HN 0.175 nan 8.270 nan 0.000 0.547 268 Q N 0.252 119.934 119.800 -0.196 0.000 2.622 268 Q HA 0.112 4.452 4.340 -0.000 0.000 0.208 268 Q C 2.016 177.894 176.000 -0.204 0.000 0.911 268 Q CA 1.515 57.127 55.803 -0.318 0.000 0.893 268 Q CB 0.017 28.258 28.738 -0.828 0.000 1.124 268 Q HN 0.193 nan 8.270 nan 0.000 0.634 269 S N -0.056 115.526 115.700 -0.195 0.000 2.478 269 S HA 0.250 4.720 4.470 -0.000 0.000 0.222 269 S C 1.337 175.954 174.600 0.028 0.000 1.008 269 S CA 0.582 58.775 58.200 -0.011 0.000 0.928 269 S CB -0.129 63.129 63.200 0.096 0.000 0.781 269 S HN 0.541 nan 8.310 nan 0.000 0.518 270 G N 2.689 111.525 108.800 0.060 0.000 2.594 270 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.297 270 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.297 270 G C 0.676 175.511 174.900 -0.108 0.000 1.273 270 G CA 0.347 45.493 45.100 0.076 0.000 0.974 270 G HN 0.478 nan 8.290 nan 0.000 0.552 271 I N 0.476 120.748 120.570 -0.495 0.000 2.145 271 I HA -0.228 3.942 4.170 -0.000 0.000 0.244 271 I C 2.708 178.578 176.117 -0.412 0.000 1.075 271 I CA 1.898 62.598 61.300 -1.000 0.000 1.332 271 I CB -0.420 37.193 38.000 -0.645 0.000 1.033 271 I HN 0.356 nan 8.210 nan 0.000 0.410 272 L N 0.055 121.180 121.223 -0.164 0.000 2.551 272 L HA -0.116 4.224 4.340 -0.000 0.000 0.228 272 L C 2.399 179.281 176.870 0.020 0.000 1.153 272 L CA 0.559 55.371 54.840 -0.046 0.000 0.851 272 L CB -0.949 41.109 42.059 -0.001 0.000 0.959 272 L HN 0.295 nan 8.230 nan 0.000 0.451 273 T N 0.530 115.118 114.554 0.057 0.000 2.597 273 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 273 T C 2.116 176.912 174.700 0.161 0.000 1.053 273 T CA 1.805 63.999 62.100 0.157 0.000 1.165 273 T CB -0.247 68.777 68.868 0.260 0.000 0.863 273 T HN 0.524 nan 8.240 nan 0.000 0.427 274 A N 1.592 124.502 122.820 0.150 0.000 1.883 274 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 274 A C 2.264 179.881 177.584 0.055 0.000 1.186 274 A CA 1.938 54.050 52.037 0.125 0.000 0.624 274 A CB -0.506 18.564 19.000 0.117 0.000 0.822 274 A HN 0.527 nan 8.150 nan 0.000 0.444 275 K N -0.365 120.053 120.400 0.030 0.000 2.097 275 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 275 K C 2.258 178.865 176.600 0.010 0.000 1.050 275 K CA 0.987 57.276 56.287 0.003 0.000 0.938 275 K CB -0.297 32.205 32.500 0.003 0.000 0.718 275 K HN 0.440 nan 8.250 nan 0.000 0.442 276 A N 1.010 123.851 122.820 0.035 0.000 1.933 276 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 276 A C 1.976 179.576 177.584 0.027 0.000 1.175 276 A CA 1.278 53.339 52.037 0.039 0.000 0.628 276 A CB -0.378 18.660 19.000 0.063 0.000 0.814 276 A HN 0.068 nan 8.150 nan 0.000 0.444 277 L N -0.884 120.361 121.223 0.037 0.000 2.005 277 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 277 L C 2.747 179.575 176.870 -0.070 0.000 1.072 277 L CA 1.913 56.761 54.840 0.014 0.000 0.744 277 L CB -0.847 41.258 42.059 0.077 0.000 0.895 277 L HN 0.369 nan 8.230 nan 0.000 0.433 278 M N -1.314 118.214 119.600 -0.120 0.000 2.149 278 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 278 M C 2.361 178.600 176.300 -0.102 0.000 1.064 278 M CA 1.415 56.590 55.300 -0.207 0.000 1.102 278 M CB -0.323 32.154 32.600 -0.204 0.000 1.369 278 M HN 0.114 nan 8.290 nan 0.000 0.408 279 R N 1.011 121.483 120.500 -0.047 0.000 2.066 279 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 279 R C 1.810 178.107 176.300 -0.005 0.000 1.131 279 R CA 2.023 58.115 56.100 -0.014 0.000 0.955 279 R CB -0.665 29.636 30.300 0.002 0.000 0.851 279 R HN 0.282 nan 8.270 nan 0.000 0.432 280 E N -0.667 119.529 120.200 -0.007 0.000 2.118 280 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 280 E C 1.559 178.161 176.600 0.003 0.000 0.992 280 E CA 1.760 58.161 56.400 0.001 0.000 0.804 280 E CB -0.738 28.964 29.700 0.002 0.000 0.741 280 E HN 0.506 nan 8.360 nan 0.000 0.458 281 G N -1.390 107.402 108.800 -0.013 0.000 2.920 281 G HA2 0.169 4.129 3.960 -0.000 0.000 0.208 281 G HA3 0.169 4.129 3.960 -0.000 0.000 0.208 281 G C 1.080 176.011 174.900 0.053 0.000 1.159 281 G CA 0.265 45.370 45.100 0.009 0.000 0.784 281 G HN 0.601 nan 8.290 nan 0.000 0.535 282 G N -0.813 108.011 108.800 0.040 0.000 2.143 282 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 282 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 282 G C 1.158 176.132 174.900 0.123 0.000 0.981 282 G CA 0.538 45.682 45.100 0.073 0.000 0.665 282 G HN 0.478 nan 8.290 nan 0.000 0.528 283 V N 0.778 120.742 119.914 0.083 0.000 2.358 283 V HA 0.136 4.256 4.120 -0.000 0.000 0.246 283 V C 1.707 177.839 176.094 0.064 0.000 1.047 283 V CA 2.117 64.475 62.300 0.096 0.000 1.035 283 V CB -0.425 31.275 31.823 -0.205 0.000 0.658 283 V HN 0.816 nan 8.190 nan 0.000 0.452 284 I N -3.503 117.072 120.570 0.009 0.000 2.846 284 I HA 0.777 4.947 4.170 -0.000 0.000 0.307 284 I C 0.977 177.105 176.117 0.019 0.000 1.053 284 I CA -0.544 60.760 61.300 0.007 0.000 1.050 284 I CB 2.005 39.989 38.000 -0.027 0.000 1.239 284 I HN -0.081 nan 8.210 nan 0.000 0.439 285 A N 2.854 125.687 122.820 0.021 0.000 1.930 285 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 285 A C 1.247 178.846 177.584 0.026 0.000 1.176 285 A CA 1.261 53.313 52.037 0.026 0.000 0.632 285 A CB -0.281 18.735 19.000 0.027 0.000 0.819 285 A HN 0.772 nan 8.150 nan 0.000 0.445 286 S N -1.033 114.683 115.700 0.028 0.000 2.547 286 S HA 0.387 4.857 4.470 -0.000 0.000 0.281 286 S C 0.047 174.672 174.600 0.042 0.000 1.118 286 S CA 0.016 58.240 58.200 0.040 0.000 0.947 286 S CB 1.374 64.610 63.200 0.059 0.000 1.053 286 S HN 0.459 nan 8.310 nan 0.000 0.482 287 E N 2.871 123.096 120.200 0.042 0.000 2.481 287 E HA 0.221 4.571 4.350 -0.000 0.000 0.198 287 E C 0.071 176.712 176.600 0.068 0.000 1.027 287 E CA -0.487 55.938 56.400 0.042 0.000 0.900 287 E CB 0.215 29.933 29.700 0.030 0.000 0.993 287 E HN 0.432 nan 8.360 nan 0.000 0.482 288 R N 2.532 123.084 120.500 0.087 0.000 2.594 288 R HA 0.208 4.548 4.340 -0.000 0.000 0.272 288 R C -2.048 174.350 176.300 0.164 0.000 1.074 288 R CA -1.278 54.878 56.100 0.094 0.000 1.105 288 R CB 0.195 30.536 30.300 0.069 0.000 1.008 288 R HN 0.187 nan 8.270 nan 0.000 0.472 289 P HA 0.231 nan 4.420 nan 0.000 0.301 289 P C -0.931 176.311 177.300 -0.097 0.000 1.309 289 P CA -0.695 62.473 63.100 0.113 0.000 0.782 289 P CB 0.958 32.698 31.700 0.068 0.000 1.282 290 R N -0.460 119.857 120.500 -0.306 0.000 2.357 290 R HA 0.250 4.590 4.340 -0.000 0.000 0.296 290 R C 0.496 176.721 176.300 -0.125 0.000 1.052 290 R CA -0.505 55.344 56.100 -0.418 0.000 0.988 290 R CB -0.040 29.868 30.300 -0.653 0.000 1.025 290 R HN 0.599 nan 8.270 nan 0.000 0.469 291 H N 3.779 122.761 119.070 -0.148 0.000 2.871 291 H HA 0.019 4.575 4.556 0.000 0.000 0.355 291 H C -1.249 174.050 175.328 -0.049 0.000 1.092 291 H CA -0.732 55.272 56.048 -0.074 0.000 1.420 291 H CB 0.976 30.698 29.762 -0.066 0.000 1.400 291 H HN 0.399 nan 8.280 nan 0.000 0.604 292 P HA 0.003 nan 4.420 nan 0.000 0.253 292 P C 0.105 177.176 177.300 -0.382 0.000 1.260 292 P CA 0.120 62.714 63.100 -0.845 0.000 0.800 292 P CB 0.059 31.430 31.700 -0.549 0.000 1.162 293 M N 3.042 122.550 119.600 -0.153 0.000 2.284 293 M HA 0.134 4.614 4.480 -0.000 0.000 0.351 293 M C -2.004 174.262 176.300 -0.056 0.000 1.443 293 M CA -1.392 53.879 55.300 -0.048 0.000 1.031 293 M CB 0.400 33.030 32.600 0.051 0.000 1.893 293 M HN -0.145 nan 8.290 nan 0.000 0.456 294 P HA 0.087 nan 4.420 nan 0.000 0.275 294 P C -1.041 176.244 177.300 -0.025 0.000 1.228 294 P CA -0.035 63.042 63.100 -0.039 0.000 0.786 294 P CB 0.518 32.195 31.700 -0.038 0.000 0.927 295 E N 1.384 121.560 120.200 -0.039 0.000 2.392 295 E HA 0.186 4.536 4.350 -0.000 0.000 0.256 295 E C 0.416 176.987 176.600 -0.048 0.000 1.145 295 E CA -0.557 55.826 56.400 -0.029 0.000 0.929 295 E CB 0.442 30.122 29.700 -0.034 0.000 0.998 295 E HN 0.435 nan 8.360 nan 0.000 0.442 296 L N 1.801 123.022 121.223 -0.002 0.000 2.439 296 L HA 0.036 4.376 4.340 -0.000 0.000 0.269 296 L C 0.521 177.401 176.870 0.016 0.000 1.179 296 L CA -0.022 54.846 54.840 0.046 0.000 0.828 296 L CB 0.015 42.118 42.059 0.073 0.000 1.106 296 L HN 0.379 nan 8.230 nan 0.000 0.467 297 H N 2.860 121.946 119.070 0.027 0.000 2.707 297 H HA 0.057 4.613 4.556 0.000 0.000 0.359 297 H C -1.542 173.807 175.328 0.034 0.000 1.113 297 H CA -1.044 55.020 56.048 0.027 0.000 1.422 297 H CB 0.419 30.195 29.762 0.023 0.000 1.443 297 H HN 0.345 nan 8.280 nan 0.000 0.591 298 P HA -0.209 nan 4.420 nan 0.000 0.216 298 P C 0.825 178.180 177.300 0.090 0.000 1.157 298 P CA 1.466 64.615 63.100 0.082 0.000 0.880 298 P CB 0.336 32.072 31.700 0.060 0.000 0.791 299 D N -1.520 118.942 120.400 0.103 0.000 2.097 299 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 299 D C 1.931 178.295 176.300 0.107 0.000 0.989 299 D CA 1.401 55.450 54.000 0.081 0.000 0.827 299 D CB -1.168 39.671 40.800 0.065 0.000 0.966 299 D HN 0.136 nan 8.370 nan 0.000 0.456 300 T N 0.563 115.204 114.554 0.144 0.000 2.720 300 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 300 T C 1.930 176.778 174.700 0.248 0.000 1.037 300 T CA 1.249 63.472 62.100 0.205 0.000 1.144 300 T CB 0.011 68.969 68.868 0.149 0.000 0.864 300 T HN 0.147 nan 8.240 nan 0.000 0.444 301 R N 0.752 121.346 120.500 0.156 0.000 2.066 301 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 301 R C 2.637 178.977 176.300 0.067 0.000 1.131 301 R CA 1.296 57.466 56.100 0.117 0.000 0.955 301 R CB -0.457 29.892 30.300 0.082 0.000 0.851 301 R HN 0.342 nan 8.270 nan 0.000 0.432 302 A N 1.118 123.967 122.820 0.048 0.000 1.908 302 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 302 A C 1.910 179.474 177.584 -0.033 0.000 1.181 302 A CA 1.786 53.828 52.037 0.009 0.000 0.627 302 A CB -0.480 18.528 19.000 0.013 0.000 0.818 302 A HN 0.542 nan 8.150 nan 0.000 0.445 303 E N -0.453 119.723 120.200 -0.040 0.000 2.106 303 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 303 E C 1.995 178.379 176.600 -0.360 0.000 0.984 303 E CA 0.819 57.118 56.400 -0.167 0.000 0.806 303 E CB -0.228 29.398 29.700 -0.123 0.000 0.750 303 E HN 0.622 nan 8.360 nan 0.000 0.458 304 L N 0.887 121.948 121.223 -0.270 0.000 1.994 304 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 304 L C 2.226 179.014 176.870 -0.136 0.000 1.071 304 L CA 1.357 56.068 54.840 -0.214 0.000 0.745 304 L CB -0.159 41.970 42.059 0.116 0.000 0.892 304 L HN 0.230 nan 8.230 nan 0.000 0.431 305 L N -0.434 120.745 121.223 -0.073 0.000 2.093 305 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 305 L C 2.853 179.668 176.870 -0.093 0.000 1.085 305 L CA 1.026 55.831 54.840 -0.060 0.000 0.755 305 L CB -0.798 41.244 42.059 -0.028 0.000 0.904 305 L HN 0.315 nan 8.230 nan 0.000 0.435 306 A N 0.492 123.246 122.820 -0.110 0.000 1.902 306 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 306 A C 2.209 179.702 177.584 -0.151 0.000 1.181 306 A CA 1.516 53.484 52.037 -0.114 0.000 0.623 306 A CB -0.593 18.343 19.000 -0.107 0.000 0.818 306 A HN 0.352 nan 8.150 nan 0.000 0.443 307 I N -0.401 120.049 120.570 -0.200 0.000 2.252 307 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 307 I C 2.983 178.949 176.117 -0.252 0.000 1.102 307 I CA 0.951 62.111 61.300 -0.233 0.000 1.385 307 I CB -0.409 37.427 38.000 -0.275 0.000 1.064 307 I HN 0.353 nan 8.210 nan 0.000 0.414 308 A N 1.034 123.725 122.820 -0.216 0.000 1.908 308 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 308 A C 2.377 179.856 177.584 -0.175 0.000 1.181 308 A CA 1.534 53.448 52.037 -0.204 0.000 0.627 308 A CB -0.614 18.322 19.000 -0.106 0.000 0.818 308 A HN 0.331 nan 8.150 nan 0.000 0.445 309 R N -0.770 119.652 120.500 -0.131 0.000 2.152 309 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 309 R C 2.143 178.365 176.300 -0.130 0.000 1.117 309 R CA 1.161 57.201 56.100 -0.101 0.000 0.981 309 R CB -0.240 30.017 30.300 -0.073 0.000 0.870 309 R HN 0.509 nan 8.270 nan 0.000 0.451 310 R N 0.212 120.605 120.500 -0.179 0.000 2.235 310 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 310 R C 1.556 177.696 176.300 -0.267 0.000 1.059 310 R CA 0.750 56.732 56.100 -0.195 0.000 0.997 310 R CB 0.083 30.258 30.300 -0.207 0.000 0.884 310 R HN 0.208 nan 8.270 nan 0.000 0.462 311 L N -0.211 120.794 121.223 -0.364 0.000 2.693 311 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 311 L C -0.095 176.624 176.870 -0.251 0.000 1.127 311 L CA -0.207 54.306 54.840 -0.545 0.000 0.914 311 L CB 0.171 41.489 42.059 -1.235 0.000 1.193 311 L HN 0.073 nan 8.230 nan 0.000 0.502 312 D N 1.009 121.347 120.400 -0.104 0.000 2.697 312 D HA -0.128 4.512 4.640 -0.000 0.000 0.235 312 D C -2.032 174.369 176.300 0.168 0.000 1.167 312 D CA 0.012 54.031 54.000 0.033 0.000 0.656 312 D CB -0.031 40.795 40.800 0.042 0.000 1.025 312 D HN 0.167 nan 8.370 nan 0.000 0.419 313 P HA 0.057 nan 4.420 nan 0.000 0.274 313 P C 1.176 178.664 177.300 0.313 0.000 1.231 313 P CA -0.719 62.621 63.100 0.399 0.000 0.790 313 P CB 1.059 33.026 31.700 0.445 0.000 0.951 314 L N 3.826 125.268 121.223 0.365 0.000 2.079 314 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 314 L C 2.365 179.493 176.870 0.430 0.000 1.081 314 L CA 1.617 56.699 54.840 0.405 0.000 0.752 314 L CB -1.190 41.127 42.059 0.430 0.000 0.896 314 L HN 0.226 nan 8.230 nan 0.000 0.433 315 V N -0.437 119.681 119.914 0.339 0.000 2.660 315 V HA -0.239 3.881 4.120 -0.000 0.000 0.257 315 V C 2.012 178.084 176.094 -0.036 0.000 1.088 315 V CA 1.960 64.146 62.300 -0.190 0.000 1.106 315 V CB -0.309 31.306 31.823 -0.346 0.000 0.686 315 V HN 0.510 nan 8.190 nan 0.000 0.481 316 L N 0.519 121.795 121.223 0.089 0.000 2.628 316 L HA 0.265 4.605 4.340 -0.000 0.000 0.229 316 L C 1.300 178.238 176.870 0.113 0.000 1.137 316 L CA 0.201 55.087 54.840 0.077 0.000 0.909 316 L CB -0.081 42.012 42.059 0.057 0.000 1.137 316 L HN 0.444 nan 8.230 nan 0.000 0.470 317 R N -2.331 118.278 120.500 0.182 0.000 2.579 317 R HA 0.086 4.426 4.340 -0.000 0.000 0.386 317 R C -1.119 175.341 176.300 0.268 0.000 1.065 317 R CA -0.563 55.642 56.100 0.175 0.000 1.143 317 R CB -0.562 29.822 30.300 0.141 0.000 1.357 317 R HN 0.020 nan 8.270 nan 0.000 0.644 318 W N 2.310 123.674 121.300 0.107 0.000 2.316 318 W HA 0.515 5.175 4.660 -0.000 0.000 0.339 318 W C -0.308 176.260 176.519 0.082 0.000 1.002 318 W CA -0.974 56.485 57.345 0.189 0.000 1.465 318 W CB 0.909 30.539 29.460 0.283 0.000 1.300 318 W HN 0.391 nan 8.180 nan 0.000 0.378 319 A N 6.578 129.213 122.820 -0.308 0.000 3.026 319 A HA 0.258 4.578 4.320 -0.000 0.000 0.272 319 A C -0.379 176.557 177.584 -1.080 0.000 1.782 319 A CA 0.416 52.142 52.037 -0.519 0.000 1.451 319 A CB -0.751 18.009 19.000 -0.400 0.000 1.081 319 A HN 0.709 nan 8.150 nan 0.000 0.611 320 H N 0.000 118.700 119.070 -0.616 0.000 2.539 320 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 320 H CA 0.000 55.617 56.048 -0.719 0.000 1.023 320 H CB 0.000 28.829 29.762 -1.555 0.000 1.292 320 H HN 0.000 nan 8.280 nan 0.000 0.496