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 2czi_1_A DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTEEXXX XTKTSAADLV TETDHLVEDL DATA SEQUENCE IISELRERFP SHRFIAEEAX XXXXKcVLTH SPTWIIDPID GTCNFVHRFP DATA SEQUENCE TVAVSIGFAV RQELEFGVIY HCTEERLYTG RRGRGAFCNG QRLRVSGETD DATA SEQUENCE LSKALVLTEI GPKRDPATLK LFLSNMERLL HAKAHGVRVI GSSTLALCHL DATA SEQUENCE ASGAADAYYQ FGLHcWDLAA ATVIIREAGG IVIDTSGGPL DLMACRVVAA DATA SEQUENCE STREMAMLIA QALQTINY 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.367 177.300 0.111 0.000 1.155 15 P CA 0.000 63.191 63.100 0.152 0.000 0.800 15 P CB 0.000 31.877 31.700 0.295 0.000 0.726 16 W N 0.941 122.319 121.300 0.130 0.000 4.473 16 W HA 0.241 4.902 4.660 0.001 0.000 0.236 16 W C 1.954 178.604 176.519 0.218 0.000 3.424 16 W CA 0.241 57.680 57.345 0.156 0.000 1.244 16 W CB 0.445 29.966 29.460 0.102 0.000 2.099 16 W HN 0.491 nan 8.180 nan 0.000 0.363 17 E N 0.137 120.729 120.200 0.654 0.000 2.332 17 E HA -0.072 4.279 4.350 0.001 0.000 0.202 17 E C 1.661 178.468 176.600 0.344 0.000 0.877 17 E CA 0.443 57.091 56.400 0.414 0.000 0.979 17 E CB 0.048 29.824 29.700 0.125 0.000 0.969 17 E HN 0.199 nan 8.360 nan 0.000 0.495 18 E N -0.201 120.186 120.200 0.312 0.000 2.267 18 E HA -0.184 4.167 4.350 0.001 0.000 0.197 18 E C 1.309 178.175 176.600 0.443 0.000 0.998 18 E CA 1.316 57.924 56.400 0.347 0.000 0.830 18 E CB 0.008 29.953 29.700 0.408 0.000 0.751 18 E HN 0.390 nan 8.360 nan 0.000 0.491 19 C N -0.512 118.972 119.300 0.306 0.000 2.485 19 C HA 0.040 4.501 4.460 0.001 0.000 0.277 19 C C 2.118 177.411 174.990 0.505 0.000 1.376 19 C CA -0.187 58.989 59.018 0.263 0.000 1.759 19 C CB -0.927 26.703 27.740 -0.185 0.000 1.970 19 C HN 0.515 nan 8.230 nan 0.000 0.509 20 F N 1.564 121.619 119.950 0.175 0.000 2.147 20 F HA -0.062 4.465 4.527 0.001 0.000 0.291 20 F C 2.531 178.272 175.800 -0.100 0.000 1.093 20 F CA 1.507 59.343 58.000 -0.275 0.000 1.263 20 F CB -0.398 38.366 39.000 -0.393 0.000 1.036 20 F HN -0.009 nan 8.300 nan 0.000 0.481 21 Q N 0.667 120.568 119.800 0.168 0.000 2.248 21 Q HA -0.147 4.193 4.340 0.001 0.000 0.208 21 Q C 2.095 178.081 176.000 -0.023 0.000 0.984 21 Q CA 1.760 57.590 55.803 0.046 0.000 0.875 21 Q CB -0.549 28.259 28.738 0.116 0.000 0.910 21 Q HN 0.551 nan 8.270 nan 0.000 0.433 22 A N -0.159 122.701 122.820 0.068 0.000 1.843 22 A HA 0.048 4.368 4.320 0.001 0.000 0.213 22 A C 2.238 179.810 177.584 -0.021 0.000 1.202 22 A CA 1.355 53.426 52.037 0.058 0.000 0.607 22 A CB -1.220 17.898 19.000 0.195 0.000 0.847 22 A HN 0.390 nan 8.150 nan 0.000 0.445 23 A N -0.550 122.292 122.820 0.037 0.000 1.971 23 A HA -0.158 4.162 4.320 0.001 0.000 0.222 23 A C 2.386 179.885 177.584 -0.142 0.000 1.182 23 A CA 2.353 54.411 52.037 0.035 0.000 0.649 23 A CB -1.157 17.978 19.000 0.225 0.000 0.818 23 A HN 1.025 nan 8.150 nan 0.000 0.458 24 V N -0.489 119.235 119.914 -0.317 0.000 2.346 24 V HA -0.206 3.915 4.120 0.001 0.000 0.244 24 V C 2.441 178.393 176.094 -0.238 0.000 1.037 24 V CA 2.422 64.518 62.300 -0.341 0.000 1.029 24 V CB -0.385 31.144 31.823 -0.489 0.000 0.663 24 V HN 0.752 nan 8.190 nan 0.000 0.454 25 Q N -0.627 119.064 119.800 -0.182 0.000 2.077 25 Q HA -0.208 4.133 4.340 0.001 0.000 0.206 25 Q C 2.222 178.140 176.000 -0.137 0.000 0.989 25 Q CA 2.134 57.853 55.803 -0.140 0.000 0.853 25 Q CB -0.173 28.509 28.738 -0.093 0.000 0.907 25 Q HN 0.552 nan 8.270 nan 0.000 0.418 26 L N 0.208 121.360 121.223 -0.119 0.000 2.109 26 L HA -0.068 4.272 4.340 0.001 0.000 0.207 26 L C 2.490 179.293 176.870 -0.111 0.000 1.086 26 L CA 1.543 56.319 54.840 -0.107 0.000 0.760 26 L CB -1.660 40.339 42.059 -0.101 0.000 0.910 26 L HN 0.269 nan 8.230 nan 0.000 0.437 27 A N -0.553 122.189 122.820 -0.130 0.000 2.015 27 A HA -0.125 4.196 4.320 0.001 0.000 0.219 27 A C 2.366 179.789 177.584 -0.269 0.000 1.163 27 A CA 1.002 52.961 52.037 -0.130 0.000 0.646 27 A CB -0.333 18.600 19.000 -0.112 0.000 0.806 27 A HN 0.359 nan 8.150 nan 0.000 0.448 28 L N -1.365 119.652 121.223 -0.343 0.000 2.044 28 L HA -0.108 4.233 4.340 0.001 0.000 0.205 28 L C 2.905 179.651 176.870 -0.206 0.000 1.075 28 L CA 1.088 55.662 54.840 -0.443 0.000 0.747 28 L CB -0.446 41.409 42.059 -0.341 0.000 0.903 28 L HN 0.336 nan 8.230 nan 0.000 0.435 29 R N 0.118 120.538 120.500 -0.133 0.000 2.070 29 R HA -0.119 4.222 4.340 0.001 0.000 0.233 29 R C 2.179 178.454 176.300 -0.041 0.000 1.137 29 R CA 1.411 57.468 56.100 -0.071 0.000 0.945 29 R CB -0.576 29.683 30.300 -0.068 0.000 0.845 29 R HN 0.303 nan 8.270 nan 0.000 0.430 30 A N 0.309 123.100 122.820 -0.048 0.000 2.272 30 A HA -0.070 4.251 4.320 0.001 0.000 0.213 30 A C 1.829 179.427 177.584 0.025 0.000 1.183 30 A CA 1.588 53.614 52.037 -0.018 0.000 0.719 30 A CB -0.491 18.495 19.000 -0.024 0.000 0.771 30 A HN 0.526 nan 8.150 nan 0.000 0.484 31 G N -1.986 106.853 108.800 0.065 0.000 2.781 31 G HA2 0.081 4.042 3.960 0.001 0.000 0.208 31 G HA3 0.081 4.042 3.960 0.001 0.000 0.208 31 G C 1.379 176.374 174.900 0.158 0.000 1.099 31 G CA 0.687 45.922 45.100 0.224 0.000 0.776 31 G HN 0.513 nan 8.290 nan 0.000 0.532 32 Q N 0.441 120.296 119.800 0.093 0.000 2.061 32 Q HA 0.035 4.376 4.340 0.001 0.000 0.195 32 Q C 2.605 178.618 176.000 0.021 0.000 0.967 32 Q CA 1.046 56.884 55.803 0.059 0.000 0.829 32 Q CB -0.208 28.550 28.738 0.034 0.000 0.900 32 Q HN 0.575 nan 8.270 nan 0.000 0.450 33 I N -0.698 119.879 120.570 0.011 0.000 2.502 33 I HA -0.202 3.969 4.170 0.001 0.000 0.258 33 I C 2.162 178.282 176.117 0.005 0.000 1.172 33 I CA 1.242 62.547 61.300 0.007 0.000 1.430 33 I CB -0.552 37.450 38.000 0.004 0.000 1.086 33 I HN 0.296 nan 8.210 nan 0.000 0.440 34 I N 0.886 121.442 120.570 -0.024 0.000 3.228 34 I HA -0.072 4.098 4.170 0.001 0.000 0.279 34 I C 2.664 178.689 176.117 -0.153 0.000 1.221 34 I CA 0.485 61.725 61.300 -0.101 0.000 1.458 34 I CB -0.192 37.706 38.000 -0.170 0.000 1.105 34 I HN 0.168 nan 8.210 nan 0.000 0.445 35 R N 1.560 122.013 120.500 -0.079 0.000 2.090 35 R HA -0.073 4.267 4.340 0.001 0.000 0.228 35 R C 1.953 178.240 176.300 -0.021 0.000 1.110 35 R CA 1.228 57.289 56.100 -0.065 0.000 0.973 35 R CB -0.135 30.153 30.300 -0.019 0.000 0.869 35 R HN 0.298 nan 8.270 nan 0.000 0.440 36 K N 0.161 120.562 120.400 0.002 0.000 2.288 36 K HA 0.000 4.321 4.320 0.001 0.000 0.201 36 K C 1.977 178.602 176.600 0.042 0.000 1.048 36 K CA 0.929 57.228 56.287 0.020 0.000 0.956 36 K CB 0.059 32.571 32.500 0.020 0.000 0.746 36 K HN 0.251 nan 8.250 nan 0.000 0.461 37 A N 1.334 124.189 122.820 0.058 0.000 1.930 37 A HA -0.085 4.235 4.320 0.001 0.000 0.217 37 A C 1.806 179.501 177.584 0.186 0.000 1.175 37 A CA 1.027 53.146 52.037 0.137 0.000 0.627 37 A CB -0.412 18.728 19.000 0.233 0.000 0.815 37 A HN 0.159 nan 8.150 nan 0.000 0.443 38 L N 1.029 122.344 121.223 0.152 0.000 2.749 38 L HA -0.017 4.323 4.340 0.001 0.000 0.245 38 L C 1.528 178.460 176.870 0.103 0.000 1.156 38 L CA 1.168 56.112 54.840 0.174 0.000 0.890 38 L CB -0.547 41.572 42.059 0.099 0.000 1.036 38 L HN 0.499 nan 8.230 nan 0.000 0.441 39 T N -3.397 111.204 114.554 0.078 0.000 3.260 39 T HA 0.180 4.531 4.350 0.001 0.000 0.254 39 T C 0.470 175.198 174.700 0.047 0.000 0.951 39 T CA -0.744 61.386 62.100 0.051 0.000 0.918 39 T CB -0.585 68.304 68.868 0.036 0.000 1.098 39 T HN 0.464 nan 8.240 nan 0.000 0.563 40 E N 1.207 121.443 120.200 0.059 0.000 2.371 40 E HA 0.496 4.847 4.350 0.001 0.000 0.257 40 E C -0.110 176.501 176.600 0.020 0.000 1.134 40 E CA -0.874 55.549 56.400 0.037 0.000 0.919 40 E CB 0.721 30.443 29.700 0.037 0.000 1.025 40 E HN 0.720 nan 8.360 nan 0.000 0.438 47 K N 1.422 121.780 120.400 -0.070 0.000 2.052 47 K HA -0.142 4.178 4.320 0.001 0.000 0.215 47 K C 1.608 178.148 176.600 -0.100 0.000 1.053 47 K CA 2.283 58.517 56.287 -0.088 0.000 0.934 47 K CB -0.284 32.177 32.500 -0.065 0.000 0.717 47 K HN 0.282 nan 8.250 nan 0.000 0.450 48 T N -0.720 113.786 114.554 -0.080 0.000 2.990 48 T HA 0.048 4.398 4.350 0.001 0.000 0.250 48 T C 1.835 176.483 174.700 -0.087 0.000 1.041 48 T CA 0.106 62.158 62.100 -0.081 0.000 1.010 48 T CB 0.347 69.178 68.868 -0.061 0.000 1.003 48 T HN 0.082 nan 8.240 nan 0.000 0.499 49 S N 1.585 117.238 115.700 -0.078 0.000 2.370 49 S HA -0.083 4.387 4.470 0.001 0.000 0.226 49 S C 2.433 176.972 174.600 -0.101 0.000 1.033 49 S CA 1.310 59.464 58.200 -0.076 0.000 1.011 49 S CB -0.461 62.703 63.200 -0.059 0.000 0.852 49 S HN 0.581 nan 8.310 nan 0.000 0.457 50 A N 1.393 124.143 122.820 -0.117 0.000 1.877 50 A HA 0.091 4.412 4.320 0.001 0.000 0.216 50 A C 2.414 179.866 177.584 -0.219 0.000 1.186 50 A CA 1.917 53.858 52.037 -0.160 0.000 0.620 50 A CB -1.391 17.516 19.000 -0.156 0.000 0.822 50 A HN 0.681 nan 8.150 nan 0.000 0.443 51 A N -0.066 122.643 122.820 -0.185 0.000 1.997 51 A HA -0.262 4.058 4.320 0.001 0.000 0.221 51 A C 1.702 179.171 177.584 -0.191 0.000 1.172 51 A CA 2.179 54.105 52.037 -0.184 0.000 0.645 51 A CB -0.549 18.376 19.000 -0.126 0.000 0.813 51 A HN 0.550 nan 8.150 nan 0.000 0.454 52 D N -0.783 119.518 120.400 -0.164 0.000 2.144 52 D HA -0.046 4.594 4.640 0.001 0.000 0.207 52 D C 1.873 178.063 176.300 -0.182 0.000 0.970 52 D CA 1.004 54.910 54.000 -0.156 0.000 0.853 52 D CB -0.733 40.000 40.800 -0.111 0.000 1.007 52 D HN 0.298 nan 8.370 nan 0.000 0.469 53 L N 1.357 122.478 121.223 -0.170 0.000 2.054 53 L HA -0.240 4.101 4.340 0.001 0.000 0.220 53 L C 2.236 178.979 176.870 -0.211 0.000 1.081 53 L CA 1.551 56.298 54.840 -0.154 0.000 0.780 53 L CB -0.682 41.293 42.059 -0.139 0.000 0.893 53 L HN -0.115 nan 8.230 nan 0.000 0.438 54 V N -0.312 119.358 119.914 -0.406 0.000 2.214 54 V HA -0.406 3.714 4.120 0.001 0.000 0.247 54 V C 2.719 178.681 176.094 -0.221 0.000 1.051 54 V CA 2.807 64.773 62.300 -0.556 0.000 1.003 54 V CB -1.298 30.088 31.823 -0.728 0.000 0.635 54 V HN 0.827 nan 8.190 nan 0.000 0.447 55 T N -2.112 112.291 114.554 -0.252 0.000 2.653 55 T HA -0.323 4.027 4.350 0.001 0.000 0.268 55 T C 1.796 176.238 174.700 -0.429 0.000 1.035 55 T CA 1.846 63.748 62.100 -0.329 0.000 1.154 55 T CB -0.545 68.101 68.868 -0.371 0.000 0.862 55 T HN 0.412 nan 8.240 nan 0.000 0.441 56 E N 0.972 120.997 120.200 -0.292 0.000 2.097 56 E HA -0.124 4.227 4.350 0.001 0.000 0.196 56 E C 2.439 179.005 176.600 -0.056 0.000 1.000 56 E CA 1.739 58.035 56.400 -0.174 0.000 0.804 56 E CB -0.757 28.885 29.700 -0.096 0.000 0.740 56 E HN 0.673 nan 8.360 nan 0.000 0.454 57 T N 1.075 115.624 114.554 -0.008 0.000 2.701 57 T HA -0.151 4.199 4.350 0.001 0.000 0.263 57 T C 1.530 176.286 174.700 0.093 0.000 1.040 57 T CA 1.348 63.506 62.100 0.096 0.000 1.147 57 T CB -0.388 68.648 68.868 0.279 0.000 0.865 57 T HN 0.169 nan 8.240 nan 0.000 0.426 58 D N 0.653 121.104 120.400 0.084 0.000 2.133 58 D HA -0.157 4.484 4.640 0.001 0.000 0.195 58 D C 1.896 178.276 176.300 0.134 0.000 0.997 58 D CA 1.461 55.514 54.000 0.089 0.000 0.840 58 D CB -0.266 40.570 40.800 0.059 0.000 0.947 58 D HN 0.625 nan 8.370 nan 0.000 0.452 59 H N -0.537 118.524 119.070 -0.016 0.000 2.395 59 H HA -0.035 4.521 4.556 0.001 0.000 0.299 59 H C 2.132 177.439 175.328 -0.036 0.000 1.070 59 H CA 0.112 56.139 56.048 -0.036 0.000 1.356 59 H CB 0.311 30.053 29.762 -0.034 0.000 1.401 59 H HN 0.119 nan 8.280 nan 0.000 0.524 60 L N 1.239 122.526 121.223 0.106 0.000 2.093 60 L HA -0.125 4.216 4.340 0.001 0.000 0.208 60 L C 2.078 178.956 176.870 0.013 0.000 1.085 60 L CA 1.182 56.048 54.840 0.044 0.000 0.755 60 L CB -0.498 41.582 42.059 0.036 0.000 0.904 60 L HN 0.131 nan 8.230 nan 0.000 0.435 61 V N 0.339 120.266 119.914 0.022 0.000 2.239 61 V HA -0.259 3.862 4.120 0.001 0.000 0.242 61 V C 2.590 178.663 176.094 -0.035 0.000 1.038 61 V CA 1.854 64.151 62.300 -0.005 0.000 1.002 61 V CB -0.550 31.278 31.823 0.008 0.000 0.641 61 V HN 0.475 nan 8.190 nan 0.000 0.449 62 E N -0.093 120.089 120.200 -0.031 0.000 2.136 62 E HA -0.369 3.982 4.350 0.001 0.000 0.202 62 E C 1.912 178.442 176.600 -0.115 0.000 1.019 62 E CA 2.165 58.520 56.400 -0.075 0.000 0.819 62 E CB -0.170 29.482 29.700 -0.080 0.000 0.739 62 E HN 0.654 nan 8.360 nan 0.000 0.458 63 D N -0.209 120.134 120.400 -0.094 0.000 2.084 63 D HA -0.172 4.469 4.640 0.001 0.000 0.194 63 D C 2.067 178.286 176.300 -0.135 0.000 0.990 63 D CA 0.933 54.863 54.000 -0.118 0.000 0.826 63 D CB -0.284 40.467 40.800 -0.081 0.000 0.971 63 D HN 0.174 nan 8.370 nan 0.000 0.453 64 L N 0.756 121.918 121.223 -0.101 0.000 1.976 64 L HA -0.214 4.126 4.340 0.001 0.000 0.223 64 L C 2.268 179.050 176.870 -0.147 0.000 1.081 64 L CA 1.866 56.644 54.840 -0.105 0.000 0.784 64 L CB -0.923 41.091 42.059 -0.075 0.000 0.896 64 L HN 0.217 nan 8.230 nan 0.000 0.438 65 I N -0.441 120.038 120.570 -0.152 0.000 2.202 65 I HA -0.233 3.937 4.170 0.001 0.000 0.242 65 I C 2.107 178.026 176.117 -0.330 0.000 1.091 65 I CA 1.754 62.935 61.300 -0.197 0.000 1.368 65 I CB -0.369 37.548 38.000 -0.139 0.000 1.058 65 I HN 0.470 nan 8.210 nan 0.000 0.410 66 I N -1.250 119.088 120.570 -0.386 0.000 3.620 66 I HA 0.009 4.180 4.170 0.001 0.000 0.305 66 I C 1.572 177.281 176.117 -0.681 0.000 1.243 66 I CA 0.776 61.636 61.300 -0.733 0.000 1.196 66 I CB -0.275 37.331 38.000 -0.658 0.000 1.004 66 I HN 0.169 nan 8.210 nan 0.000 0.487 67 S N -1.656 113.798 115.700 -0.410 0.000 2.769 67 S HA 0.219 4.690 4.470 0.001 0.000 0.258 67 S C 1.522 175.992 174.600 -0.217 0.000 1.080 67 S CA -0.331 57.700 58.200 -0.281 0.000 0.943 67 S CB -0.228 62.855 63.200 -0.194 0.000 0.893 67 S HN 0.329 nan 8.310 nan 0.000 0.490 68 E N 1.552 121.624 120.200 -0.214 0.000 2.158 68 E HA 0.181 4.531 4.350 0.001 0.000 0.191 68 E C 1.531 178.018 176.600 -0.189 0.000 0.982 68 E CA 0.600 56.895 56.400 -0.175 0.000 0.823 68 E CB -0.289 29.319 29.700 -0.153 0.000 0.766 68 E HN 0.386 nan 8.360 nan 0.000 0.468 69 L N 0.322 121.406 121.223 -0.232 0.000 2.341 69 L HA -0.001 4.340 4.340 0.001 0.000 0.214 69 L C 2.276 179.174 176.870 0.046 0.000 1.115 69 L CA 0.854 55.589 54.840 -0.175 0.000 0.820 69 L CB -0.302 41.490 42.059 -0.443 0.000 0.944 69 L HN -0.056 nan 8.230 nan 0.000 0.452 70 R N -0.087 120.375 120.500 -0.063 0.000 2.100 70 R HA -0.106 4.234 4.340 0.001 0.000 0.220 70 R C 2.169 178.467 176.300 -0.004 0.000 1.091 70 R CA 0.958 57.111 56.100 0.088 0.000 0.986 70 R CB -0.207 30.047 30.300 -0.077 0.000 0.888 70 R HN 0.183 nan 8.270 nan 0.000 0.444 71 E N 0.603 120.742 120.200 -0.102 0.000 2.097 71 E HA -0.139 4.211 4.350 0.001 0.000 0.196 71 E C -0.188 176.289 176.600 -0.206 0.000 1.000 71 E CA 1.436 57.757 56.400 -0.131 0.000 0.804 71 E CB 0.029 29.643 29.700 -0.144 0.000 0.740 71 E HN 0.285 nan 8.360 nan 0.000 0.454 72 R N -0.893 119.393 120.500 -0.357 0.000 2.536 72 R HA 0.354 4.694 4.340 0.001 0.000 0.279 72 R C -0.123 175.728 176.300 -0.749 0.000 1.001 72 R CA -0.184 55.451 56.100 -0.775 0.000 1.027 72 R CB 0.377 29.923 30.300 -1.257 0.000 1.096 72 R HN 0.102 nan 8.270 nan 0.000 0.502 73 F N -0.770 119.124 119.950 -0.093 0.000 2.866 73 F HA -0.142 4.385 4.527 0.001 0.000 0.254 73 F C -1.356 174.394 175.800 -0.083 0.000 1.009 73 F CA -0.483 57.389 58.000 -0.214 0.000 0.907 73 F CB -1.344 37.277 39.000 -0.632 0.000 0.859 73 F HN 0.549 nan 8.300 nan 0.000 0.842 74 P HA -0.145 nan 4.420 nan 0.000 0.240 74 P C 1.054 178.472 177.300 0.197 0.000 1.186 74 P CA 1.717 64.897 63.100 0.134 0.000 0.755 74 P CB 0.166 31.905 31.700 0.066 0.000 0.870 75 S N -3.273 112.578 115.700 0.252 0.000 2.540 75 S HA 0.079 4.549 4.470 0.001 0.000 0.222 75 S C 0.670 175.485 174.600 0.359 0.000 1.008 75 S CA -0.448 57.919 58.200 0.279 0.000 0.939 75 S CB -0.737 62.620 63.200 0.262 0.000 0.865 75 S HN 0.081 nan 8.310 nan 0.000 0.499 76 H N 2.422 121.590 119.070 0.164 0.000 2.629 76 H HA 0.530 5.087 4.556 0.001 0.000 0.357 76 H C 0.705 175.916 175.328 -0.195 0.000 1.121 76 H CA -0.295 55.782 56.048 0.048 0.000 1.406 76 H CB 0.443 30.319 29.762 0.190 0.000 1.456 76 H HN 0.126 nan 8.280 nan 0.000 0.579 77 R N 1.433 121.855 120.500 -0.129 0.000 2.546 77 R HA 0.426 4.767 4.340 0.001 0.000 0.266 77 R C -0.567 175.454 176.300 -0.464 0.000 1.086 77 R CA -0.354 55.642 56.100 -0.173 0.000 1.160 77 R CB 0.684 30.962 30.300 -0.037 0.000 1.138 77 R HN 0.464 nan 8.270 nan 0.000 0.567 78 F N -0.154 119.931 119.950 0.226 0.000 2.629 78 F HA 0.607 5.134 4.527 0.000 0.000 0.316 78 F C -0.029 175.875 175.800 0.173 0.000 1.081 78 F CA -0.812 57.326 58.000 0.231 0.000 0.954 78 F CB 1.761 40.861 39.000 0.167 0.000 1.337 78 F HN 0.144 nan 8.300 nan 0.000 0.474 79 I N 1.148 121.950 120.570 0.386 0.000 2.743 79 I HA 0.728 4.899 4.170 0.001 0.000 0.292 79 I C -1.069 175.176 176.117 0.213 0.000 1.343 79 I CA -0.671 60.799 61.300 0.282 0.000 1.038 79 I CB 2.052 40.235 38.000 0.305 0.000 1.311 79 I HN 0.761 nan 8.210 nan 0.000 0.426 80 A N 3.589 126.425 122.820 0.026 0.000 2.564 80 A HA 0.469 4.790 4.320 0.001 0.000 0.291 80 A C 0.200 177.273 177.584 -0.853 0.000 1.102 80 A CA -0.534 51.313 52.037 -0.316 0.000 0.660 80 A CB 1.439 20.325 19.000 -0.191 0.000 1.283 80 A HN 0.778 nan 8.150 nan 0.000 0.430 81 E N -0.275 119.182 120.200 -1.239 0.000 2.130 81 E HA -0.223 4.127 4.350 0.001 0.000 0.196 81 E C 1.241 177.533 176.600 -0.513 0.000 0.998 81 E CA 2.204 57.883 56.400 -1.201 0.000 0.806 81 E CB 0.147 29.391 29.700 -0.760 0.000 0.738 81 E HN 0.689 nan 8.360 nan 0.000 0.459 82 E N -0.059 119.944 120.200 -0.328 0.000 2.045 82 E HA 0.164 4.514 4.350 0.001 0.000 0.195 82 E C 0.476 176.993 176.600 -0.138 0.000 0.953 82 E CA 0.323 56.614 56.400 -0.182 0.000 0.859 82 E CB 0.047 29.641 29.700 -0.176 0.000 0.854 82 E HN 0.079 nan 8.360 nan 0.000 0.471 90 c N 2.303 121.012 118.600 0.183 0.000 2.183 90 c HA 0.439 5.010 4.570 0.001 0.000 0.409 90 c C 0.099 174.244 174.090 0.091 0.000 1.022 90 c CA -0.364 56.062 56.329 0.161 0.000 1.367 90 c CB -1.481 41.095 42.510 0.111 0.000 1.650 90 c HN 0.332 nan 8.230 nan 0.000 0.499 91 V N 8.973 128.936 119.914 0.082 0.000 2.304 91 V HA 0.544 4.664 4.120 0.001 0.000 0.278 91 V C -0.326 175.779 176.094 0.018 0.000 1.018 91 V CA -0.468 61.856 62.300 0.041 0.000 0.814 91 V CB 1.057 32.905 31.823 0.042 0.000 1.021 91 V HN 0.703 nan 8.190 nan 0.000 0.440 92 L N 5.029 126.239 121.223 -0.022 0.000 2.257 92 L HA 0.790 5.130 4.340 0.001 0.000 0.290 92 L C 0.395 177.192 176.870 -0.121 0.000 1.044 92 L CA -0.013 54.787 54.840 -0.067 0.000 0.810 92 L CB 1.273 43.272 42.059 -0.099 0.000 1.193 92 L HN 0.669 nan 8.230 nan 0.000 0.425 93 T N -0.189 114.306 114.554 -0.099 0.000 2.810 93 T HA 0.231 4.581 4.350 0.001 0.000 0.277 93 T C 0.893 175.484 174.700 -0.181 0.000 0.973 93 T CA 0.051 62.095 62.100 -0.093 0.000 0.949 93 T CB 0.602 69.461 68.868 -0.015 0.000 1.075 93 T HN 0.781 nan 8.240 nan 0.000 0.537 94 H N 0.159 119.171 119.070 -0.096 0.000 2.563 94 H HA 0.280 4.836 4.556 0.001 0.000 0.272 94 H C 1.111 176.344 175.328 -0.159 0.000 1.005 94 H CA 0.334 56.305 56.048 -0.128 0.000 1.171 94 H CB -0.143 29.558 29.762 -0.102 0.000 1.351 94 H HN 0.374 nan 8.280 nan 0.000 0.602 95 S N 2.214 117.879 115.700 -0.059 0.000 2.584 95 S HA 0.069 4.540 4.470 0.001 0.000 0.270 95 S C -2.248 172.204 174.600 -0.247 0.000 1.346 95 S CA -1.127 57.005 58.200 -0.115 0.000 1.018 95 S CB 0.643 63.800 63.200 -0.072 0.000 0.899 95 S HN 0.198 nan 8.310 nan 0.000 0.542 96 P HA 0.070 nan 4.420 nan 0.000 0.268 96 P C -0.447 176.632 177.300 -0.369 0.000 1.282 96 P CA 0.086 62.870 63.100 -0.527 0.000 0.880 96 P CB -0.220 31.118 31.700 -0.604 0.000 0.971 97 T N 3.456 117.772 114.554 -0.397 0.000 2.867 97 T HA 0.310 4.660 4.350 0.001 0.000 0.282 97 T C -1.011 173.618 174.700 -0.118 0.000 1.000 97 T CA -0.623 61.360 62.100 -0.194 0.000 1.042 97 T CB 0.532 69.313 68.868 -0.146 0.000 0.973 97 T HN 0.233 nan 8.240 nan 0.000 0.465 98 W N 6.555 127.854 121.300 -0.001 0.000 2.283 98 W HA 0.449 5.109 4.660 0.000 0.000 0.317 98 W C -0.736 175.916 176.519 0.222 0.000 1.042 98 W CA -1.402 56.070 57.345 0.212 0.000 1.348 98 W CB 0.531 30.157 29.460 0.277 0.000 1.216 98 W HN 0.604 nan 8.180 nan 0.000 0.404 99 I N 7.061 127.853 120.570 0.370 0.000 2.312 99 I HA 0.305 4.475 4.170 0.001 0.000 0.291 99 I C 0.127 176.475 176.117 0.385 0.000 1.031 99 I CA -0.318 61.183 61.300 0.335 0.000 1.293 99 I CB 0.473 38.602 38.000 0.215 0.000 1.403 99 I HN 0.082 nan 8.210 nan 0.000 0.484 100 I N 5.079 125.857 120.570 0.347 0.000 2.892 100 I HA 0.394 4.564 4.170 0.001 0.000 0.306 100 I C -0.771 175.405 176.117 0.098 0.000 1.078 100 I CA -0.576 60.872 61.300 0.246 0.000 1.032 100 I CB 2.517 40.631 38.000 0.189 0.000 1.229 100 I HN 0.431 nan 8.210 nan 0.000 0.435 101 D N 5.248 125.688 120.400 0.067 0.000 2.363 101 D HA 0.264 4.904 4.640 0.001 0.000 0.258 101 D C -1.821 174.468 176.300 -0.018 0.000 1.259 101 D CA -2.056 51.908 54.000 -0.060 0.000 0.921 101 D CB 1.512 42.391 40.800 0.133 0.000 1.201 101 D HN 0.091 nan 8.370 nan 0.000 0.524 102 P HA -0.136 nan 4.420 nan 0.000 0.219 102 P C 0.277 177.579 177.300 0.004 0.000 1.153 102 P CA 1.107 64.194 63.100 -0.021 0.000 0.865 102 P CB 0.669 32.345 31.700 -0.040 0.000 0.788 103 I N -0.797 119.776 120.570 0.005 0.000 2.560 103 I HA 0.198 4.368 4.170 0.001 0.000 0.283 103 I C -0.854 175.289 176.117 0.044 0.000 1.115 103 I CA -0.760 60.556 61.300 0.027 0.000 1.066 103 I CB 2.030 40.077 38.000 0.078 0.000 1.221 103 I HN -0.257 nan 8.210 nan 0.000 0.450 104 D N 5.560 125.984 120.400 0.041 0.000 2.380 104 D HA 0.558 5.199 4.640 0.001 0.000 0.230 104 D C 0.636 176.968 176.300 0.054 0.000 1.154 104 D CA 0.440 54.480 54.000 0.066 0.000 0.859 104 D CB 0.913 41.753 40.800 0.067 0.000 1.045 104 D HN 0.820 nan 8.370 nan 0.000 0.495 105 G N 2.794 111.644 108.800 0.084 0.000 2.629 105 G HA2 -0.201 3.760 3.960 0.001 0.000 0.154 105 G HA3 -0.201 3.760 3.960 0.001 0.000 0.154 105 G C 0.854 175.844 174.900 0.150 0.000 1.077 105 G CA 0.061 45.216 45.100 0.092 0.000 0.831 105 G HN 0.517 nan 8.290 nan 0.000 0.495 106 T N -2.794 111.848 114.554 0.147 0.000 2.995 106 T HA -0.076 4.274 4.350 0.001 0.000 0.269 106 T C 2.467 177.250 174.700 0.138 0.000 1.091 106 T CA 1.714 63.926 62.100 0.186 0.000 1.128 106 T CB -0.055 68.874 68.868 0.102 0.000 0.891 106 T HN 0.940 nan 8.240 nan 0.000 0.492 107 C N 2.099 121.456 119.300 0.095 0.000 2.457 107 C HA 0.006 4.467 4.460 0.001 0.000 0.278 107 C C 2.484 177.540 174.990 0.110 0.000 1.309 107 C CA 0.657 59.718 59.018 0.072 0.000 1.735 107 C CB -1.546 26.194 27.740 -0.000 0.000 1.992 107 C HN 0.505 nan 8.230 nan 0.000 0.493 108 N N 0.581 119.345 118.700 0.106 0.000 2.106 108 N HA -0.075 4.665 4.740 0.001 0.000 0.188 108 N C 1.518 177.237 175.510 0.349 0.000 1.029 108 N CA 1.276 54.423 53.050 0.161 0.000 0.848 108 N CB -0.857 37.758 38.487 0.213 0.000 1.007 108 N HN 0.510 nan 8.380 nan 0.000 0.423 109 F N 1.871 121.894 119.950 0.121 0.000 2.154 109 F HA -0.112 4.415 4.527 0.001 0.000 0.301 109 F C 1.923 177.781 175.800 0.097 0.000 1.087 109 F CA 0.695 58.751 58.000 0.094 0.000 1.274 109 F CB -0.722 38.305 39.000 0.045 0.000 1.009 109 F HN -0.174 nan 8.300 nan 0.000 0.485 110 V N -0.239 119.740 119.914 0.109 0.000 2.594 110 V HA -0.286 3.834 4.120 0.001 0.000 0.253 110 V C 1.785 177.887 176.094 0.013 0.000 1.069 110 V CA 2.241 64.510 62.300 -0.051 0.000 1.082 110 V CB -0.925 30.887 31.823 -0.018 0.000 0.680 110 V HN 0.354 nan 8.190 nan 0.000 0.469 111 H N -0.516 118.601 119.070 0.078 0.000 2.551 111 H HA 0.332 4.889 4.556 0.001 0.000 0.271 111 H C 0.865 176.293 175.328 0.167 0.000 0.984 111 H CA -0.207 55.904 56.048 0.104 0.000 1.164 111 H CB 0.107 29.932 29.762 0.105 0.000 1.437 111 H HN 0.317 nan 8.280 nan 0.000 0.550 112 R N -1.106 119.580 120.500 0.310 0.000 3.532 112 R HA -0.189 4.151 4.340 0.001 0.000 0.284 112 R C -1.011 175.446 176.300 0.262 0.000 1.140 112 R CA 0.137 56.392 56.100 0.259 0.000 0.768 112 R CB -2.635 27.765 30.300 0.167 0.000 1.252 112 R HN 0.167 nan 8.270 nan 0.000 0.454 113 F N 3.259 123.299 119.950 0.149 0.000 2.421 113 F HA 0.278 4.805 4.527 0.001 0.000 0.358 113 F C -1.191 174.652 175.800 0.072 0.000 1.115 113 F CA -2.627 55.432 58.000 0.099 0.000 1.160 113 F CB 0.832 39.880 39.000 0.081 0.000 1.123 113 F HN -0.105 nan 8.300 nan 0.000 0.508 114 P HA -0.064 nan 4.420 nan 0.000 0.311 114 P C -0.699 176.589 177.300 -0.020 0.000 1.543 114 P CA 0.559 63.596 63.100 -0.105 0.000 0.766 114 P CB -0.408 31.209 31.700 -0.139 0.000 1.711 115 T N -0.383 114.199 114.554 0.047 0.000 3.233 115 T HA 0.284 4.635 4.350 0.001 0.000 0.324 115 T C -0.925 173.758 174.700 -0.027 0.000 0.992 115 T CA -0.433 61.683 62.100 0.027 0.000 1.414 115 T CB 0.908 69.924 68.868 0.247 0.000 0.935 115 T HN -0.032 nan 8.240 nan 0.000 0.544 116 V N 1.661 121.438 119.914 -0.227 0.000 2.686 116 V HA 0.996 5.116 4.120 0.001 0.000 0.306 116 V C -1.249 174.674 176.094 -0.284 0.000 1.065 116 V CA -0.502 61.692 62.300 -0.178 0.000 0.894 116 V CB 1.519 33.233 31.823 -0.182 0.000 1.004 116 V HN 0.849 nan 8.190 nan 0.000 0.424 117 A N 4.681 127.401 122.820 -0.168 0.000 2.386 117 A HA 0.930 5.251 4.320 0.001 0.000 0.308 117 A C -0.905 176.663 177.584 -0.027 0.000 1.128 117 A CA -0.297 51.665 52.037 -0.126 0.000 0.789 117 A CB 2.179 21.118 19.000 -0.101 0.000 1.325 117 A HN 2.021 nan 8.150 nan 0.000 0.437 118 V N 1.274 121.212 119.914 0.041 0.000 2.409 118 V HA 0.684 4.804 4.120 0.001 0.000 0.290 118 V C -0.401 175.759 176.094 0.110 0.000 1.017 118 V CA 0.127 62.468 62.300 0.069 0.000 0.841 118 V CB 1.159 33.026 31.823 0.073 0.000 1.003 118 V HN 1.225 nan 8.190 nan 0.000 0.426 119 S N 8.095 123.861 115.700 0.110 0.000 2.478 119 S HA 0.757 5.227 4.470 0.001 0.000 0.312 119 S C -0.631 174.083 174.600 0.190 0.000 1.094 119 S CA -0.733 57.556 58.200 0.147 0.000 1.081 119 S CB 1.154 64.435 63.200 0.136 0.000 1.007 119 S HN 1.150 nan 8.310 nan 0.000 0.475 120 I N 2.246 122.960 120.570 0.241 0.000 2.468 120 I HA 0.815 4.985 4.170 0.001 0.000 0.285 120 I C 0.017 176.403 176.117 0.448 0.000 1.039 120 I CA -0.862 60.648 61.300 0.349 0.000 1.074 120 I CB 1.286 39.493 38.000 0.346 0.000 1.228 120 I HN 0.684 nan 8.210 nan 0.000 0.436 121 G N 5.103 114.152 108.800 0.414 0.000 2.417 121 G HA2 0.634 4.594 3.960 0.001 0.000 0.334 121 G HA3 0.634 4.594 3.960 0.001 0.000 0.334 121 G C -1.853 173.162 174.900 0.191 0.000 1.150 121 G CA -0.682 44.611 45.100 0.322 0.000 0.923 121 G HN 0.683 nan 8.290 nan 0.000 0.485 122 F N 1.796 121.526 119.950 -0.366 0.000 2.499 122 F HA 0.667 5.194 4.527 0.001 0.000 0.333 122 F C 0.041 175.382 175.800 -0.766 0.000 1.138 122 F CA -0.823 56.610 58.000 -0.946 0.000 0.945 122 F CB 1.667 39.560 39.000 -1.846 0.000 1.181 122 F HN 0.679 nan 8.300 nan 0.000 0.435 123 A N 5.403 127.498 122.820 -1.208 0.000 2.355 123 A HA 0.880 5.200 4.320 0.001 0.000 0.324 123 A C -1.632 175.221 177.584 -1.218 0.000 1.117 123 A CA -0.629 50.815 52.037 -0.987 0.000 0.785 123 A CB 1.636 20.319 19.000 -0.529 0.000 1.254 123 A HN 0.599 nan 8.150 nan 0.000 0.453 124 V N 1.785 121.165 119.914 -0.889 0.000 3.040 124 V HA 0.574 4.694 4.120 0.001 0.000 0.312 124 V C 0.477 176.332 176.094 -0.400 0.000 1.115 124 V CA -1.044 60.848 62.300 -0.679 0.000 0.998 124 V CB 1.675 33.127 31.823 -0.619 0.000 1.042 124 V HN 0.952 nan 8.190 nan 0.000 0.433 125 R N 2.142 122.487 120.500 -0.257 0.000 3.484 125 R HA -0.225 4.116 4.340 0.001 0.000 0.260 125 R C 0.906 177.122 176.300 -0.140 0.000 1.053 125 R CA 1.245 57.292 56.100 -0.088 0.000 0.703 125 R CB -1.616 28.630 30.300 -0.090 0.000 1.089 125 R HN 1.075 nan 8.270 nan 0.000 0.459 126 Q N -1.147 118.464 119.800 -0.315 0.000 2.480 126 Q HA -0.285 4.056 4.340 0.001 0.000 0.265 126 Q C -0.596 175.231 176.000 -0.289 0.000 1.072 126 Q CA 2.177 57.738 55.803 -0.404 0.000 1.018 126 Q CB -0.294 27.999 28.738 -0.741 0.000 1.433 126 Q HN 0.557 nan 8.270 nan 0.000 0.513 127 E N -0.301 119.730 120.200 -0.281 0.000 2.356 127 E HA 0.416 4.766 4.350 0.001 0.000 0.275 127 E C -1.011 175.412 176.600 -0.296 0.000 0.904 127 E CA -0.903 55.357 56.400 -0.235 0.000 0.757 127 E CB 0.873 30.467 29.700 -0.177 0.000 1.232 127 E HN 0.166 nan 8.360 nan 0.000 0.442 128 L N 3.666 124.745 121.223 -0.240 0.000 2.513 128 L HA 0.123 4.463 4.340 0.001 0.000 0.272 128 L C 0.896 177.610 176.870 -0.259 0.000 1.187 128 L CA 0.732 55.421 54.840 -0.251 0.000 0.895 128 L CB 0.371 42.348 42.059 -0.137 0.000 1.147 128 L HN 0.844 nan 8.230 nan 0.000 0.483 129 E N 3.205 123.180 120.200 -0.375 0.000 2.206 129 E HA 0.116 4.467 4.350 0.001 0.000 0.195 129 E C -0.335 176.231 176.600 -0.057 0.000 0.935 129 E CA 0.469 56.681 56.400 -0.313 0.000 0.875 129 E CB 0.549 29.944 29.700 -0.507 0.000 0.841 129 E HN 0.464 nan 8.360 nan 0.000 0.477 130 F N -2.583 117.376 119.950 0.016 0.000 2.817 130 F HA 0.774 5.301 4.527 0.001 0.000 0.317 130 F C -0.583 175.333 175.800 0.193 0.000 1.168 130 F CA -1.133 56.958 58.000 0.152 0.000 0.911 130 F CB 0.808 39.980 39.000 0.286 0.000 1.337 130 F HN -0.099 nan 8.300 nan 0.000 0.464 131 G N 0.269 109.551 108.800 0.804 0.000 2.752 131 G HA2 0.590 4.551 3.960 0.001 0.000 0.298 131 G HA3 0.590 4.551 3.960 0.001 0.000 0.298 131 G C -2.626 172.497 174.900 0.372 0.000 1.434 131 G CA -0.392 45.046 45.100 0.564 0.000 1.004 131 G HN 1.537 nan 8.290 nan 0.000 0.560 132 V N 3.820 123.899 119.914 0.275 0.000 2.444 132 V HA 0.769 4.889 4.120 0.001 0.000 0.294 132 V C -0.609 175.595 176.094 0.182 0.000 1.022 132 V CA -0.877 61.517 62.300 0.157 0.000 0.850 132 V CB 0.795 32.590 31.823 -0.046 0.000 0.992 132 V HN 0.596 nan 8.190 nan 0.000 0.426 133 I N 7.730 128.430 120.570 0.217 0.000 2.378 133 I HA 0.433 4.603 4.170 0.001 0.000 0.291 133 I C -1.081 175.232 176.117 0.327 0.000 0.992 133 I CA -0.712 60.708 61.300 0.200 0.000 1.154 133 I CB 1.661 39.711 38.000 0.083 0.000 1.315 133 I HN 0.651 nan 8.210 nan 0.000 0.448 134 Y N 5.467 125.832 120.300 0.108 0.000 2.487 134 Y HA 0.397 4.948 4.550 0.001 0.000 0.337 134 Y C -0.408 175.562 175.900 0.117 0.000 1.076 134 Y CA -0.856 57.323 58.100 0.131 0.000 1.115 134 Y CB 1.282 39.778 38.460 0.060 0.000 1.235 134 Y HN 0.441 nan 8.280 nan 0.000 0.468 135 H N 5.540 124.291 119.070 -0.532 0.000 2.632 135 H HA 0.239 4.795 4.556 0.001 0.000 0.258 135 H C 0.610 175.482 175.328 -0.760 0.000 1.278 135 H CA -0.350 55.433 56.048 -0.443 0.000 1.352 135 H CB 0.419 30.083 29.762 -0.163 0.000 1.418 135 H HN 0.988 nan 8.280 nan 0.000 0.513 136 C N 2.072 121.003 119.300 -0.615 0.000 2.336 136 C HA -0.274 4.186 4.460 0.001 0.000 0.272 136 C C 2.827 177.686 174.990 -0.217 0.000 1.160 136 C CA 2.073 60.862 59.018 -0.382 0.000 1.783 136 C CB -1.287 26.299 27.740 -0.256 0.000 2.050 136 C HN 0.876 nan 8.230 nan 0.000 0.443 137 T N 0.129 114.605 114.554 -0.129 0.000 2.698 137 T HA -0.146 4.204 4.350 0.001 0.000 0.260 137 T C 1.351 176.082 174.700 0.052 0.000 1.044 137 T CA 1.492 63.587 62.100 -0.009 0.000 1.149 137 T CB -0.602 68.274 68.868 0.014 0.000 0.864 137 T HN 0.663 nan 8.240 nan 0.000 0.419 138 E N 1.392 121.715 120.200 0.204 0.000 2.516 138 E HA 0.019 4.369 4.350 0.001 0.000 0.199 138 E C 0.085 176.658 176.600 -0.046 0.000 1.069 138 E CA 0.030 56.426 56.400 -0.006 0.000 0.876 138 E CB -0.305 29.216 29.700 -0.298 0.000 0.843 138 E HN 0.603 nan 8.360 nan 0.000 0.530 139 E N 1.026 121.180 120.200 -0.078 0.000 2.403 139 E HA -0.237 4.113 4.350 0.001 0.000 0.241 139 E C -0.583 176.018 176.600 0.001 0.000 1.201 139 E CA 0.301 56.654 56.400 -0.078 0.000 0.721 139 E CB -0.656 29.078 29.700 0.057 0.000 1.245 139 E HN 0.227 nan 8.360 nan 0.000 0.392 140 R N 0.646 121.114 120.500 -0.054 0.000 2.368 140 R HA 0.461 4.801 4.340 0.001 0.000 0.302 140 R C 0.056 176.462 176.300 0.176 0.000 1.002 140 R CA -0.638 55.461 56.100 -0.001 0.000 0.929 140 R CB 1.328 31.598 30.300 -0.050 0.000 1.073 140 R HN 0.098 nan 8.270 nan 0.000 0.464 141 L N 4.357 125.670 121.223 0.150 0.000 2.345 141 L HA 0.382 4.723 4.340 0.001 0.000 0.274 141 L C -1.345 175.598 176.870 0.122 0.000 0.999 141 L CA -0.847 54.185 54.840 0.319 0.000 0.849 141 L CB 0.766 42.971 42.059 0.243 0.000 1.220 141 L HN 0.559 nan 8.230 nan 0.000 0.422 142 Y N 2.519 122.924 120.300 0.176 0.000 2.326 142 Y HA 0.496 5.046 4.550 0.001 0.000 0.337 142 Y C 0.960 176.954 175.900 0.157 0.000 1.023 142 Y CA -0.462 57.727 58.100 0.147 0.000 1.143 142 Y CB 1.682 40.205 38.460 0.104 0.000 1.183 142 Y HN 0.541 nan 8.280 nan 0.000 0.485 143 T N -0.487 114.259 114.554 0.320 0.000 2.838 143 T HA 0.956 5.306 4.350 0.001 0.000 0.292 143 T C -0.255 174.668 174.700 0.372 0.000 1.113 143 T CA -0.938 61.353 62.100 0.320 0.000 1.008 143 T CB 2.049 71.102 68.868 0.309 0.000 1.259 143 T HN 1.012 nan 8.240 nan 0.000 0.520 144 G N 0.525 109.567 108.800 0.403 0.000 2.093 144 G HA2 0.480 4.441 3.960 0.001 0.000 0.298 144 G HA3 0.480 4.441 3.960 0.001 0.000 0.298 144 G C -1.305 173.784 174.900 0.314 0.000 1.713 144 G CA -1.030 44.273 45.100 0.338 0.000 0.907 144 G HN 0.766 nan 8.290 nan 0.000 0.702 145 R N -0.070 120.555 120.500 0.208 0.000 2.782 145 R HA 0.724 5.064 4.340 0.001 0.000 0.258 145 R C 0.381 176.753 176.300 0.121 0.000 1.055 145 R CA -1.137 55.067 56.100 0.174 0.000 1.065 145 R CB 1.525 31.840 30.300 0.026 0.000 1.172 145 R HN 0.667 nan 8.270 nan 0.000 0.510 146 R N -0.516 120.019 120.500 0.058 0.000 2.198 146 R HA 0.464 4.804 4.340 0.001 0.000 0.339 146 R C 0.180 176.486 176.300 0.009 0.000 1.020 146 R CA 0.213 56.324 56.100 0.018 0.000 0.864 146 R CB 0.803 31.081 30.300 -0.036 0.000 1.105 146 R HN 0.807 nan 8.270 nan 0.000 0.463 147 G N 2.978 111.804 108.800 0.043 0.000 2.175 147 G HA2 -0.203 3.757 3.960 0.001 0.000 0.182 147 G HA3 -0.203 3.757 3.960 0.001 0.000 0.182 147 G C 0.401 175.354 174.900 0.089 0.000 1.003 147 G CA -0.156 44.976 45.100 0.054 0.000 0.666 147 G HN 0.601 nan 8.290 nan 0.000 0.506 148 R N -0.106 120.459 120.500 0.109 0.000 2.544 148 R HA 0.455 4.795 4.340 0.001 0.000 0.426 148 R C 1.112 177.553 176.300 0.235 0.000 0.943 148 R CA 0.292 56.480 56.100 0.147 0.000 1.162 148 R CB 1.072 31.442 30.300 0.117 0.000 1.588 148 R HN 1.497 nan 8.270 nan 0.000 0.563 149 G N 1.514 110.423 108.800 0.181 0.000 2.915 149 G HA2 -0.174 3.786 3.960 0.001 0.000 0.337 149 G HA3 -0.174 3.786 3.960 0.001 0.000 0.337 149 G C -0.516 174.558 174.900 0.290 0.000 1.477 149 G CA -0.317 44.891 45.100 0.179 0.000 0.916 149 G HN 0.381 nan 8.290 nan 0.000 0.550 150 A N -0.385 122.530 122.820 0.158 0.000 2.340 150 A HA 0.972 5.292 4.320 0.001 0.000 0.331 150 A C -0.678 176.971 177.584 0.108 0.000 1.140 150 A CA -0.354 51.833 52.037 0.249 0.000 0.801 150 A CB 1.093 20.190 19.000 0.161 0.000 1.234 150 A HN 1.343 nan 8.150 nan 0.000 0.469 151 F N -0.645 119.364 119.950 0.098 0.000 2.650 151 F HA 0.664 5.192 4.527 0.001 0.000 0.320 151 F C -0.115 175.690 175.800 0.008 0.000 1.091 151 F CA -0.995 57.037 58.000 0.053 0.000 0.962 151 F CB 2.047 41.081 39.000 0.056 0.000 1.363 151 F HN 0.672 nan 8.300 nan 0.000 0.482 152 C N 2.962 122.328 119.300 0.110 0.000 2.571 152 C HA 0.544 5.004 4.460 0.001 0.000 0.343 152 C C -1.002 173.956 174.990 -0.054 0.000 1.082 152 C CA -0.902 58.034 59.018 -0.137 0.000 1.339 152 C CB -1.145 26.301 27.740 -0.490 0.000 1.893 152 C HN 0.804 nan 8.230 nan 0.000 0.445 153 N N 3.739 122.436 118.700 -0.005 0.000 2.696 153 N HA -0.169 4.571 4.740 0.001 0.000 0.256 153 N C 0.896 176.443 175.510 0.061 0.000 1.031 153 N CA 1.964 55.027 53.050 0.021 0.000 0.730 153 N CB -1.240 37.242 38.487 -0.008 0.000 0.894 153 N HN 2.003 nan 8.380 nan 0.000 0.544 154 G N -0.835 108.034 108.800 0.115 0.000 2.361 154 G HA2 -0.337 3.624 3.960 0.001 0.000 0.294 154 G HA3 -0.337 3.624 3.960 0.001 0.000 0.294 154 G C -0.065 174.993 174.900 0.263 0.000 1.004 154 G CA 0.895 46.103 45.100 0.180 0.000 0.870 154 G HN 0.615 nan 8.290 nan 0.000 0.510 155 Q N -0.525 119.416 119.800 0.234 0.000 2.327 155 Q HA 0.497 4.838 4.340 0.001 0.000 0.270 155 Q C 0.546 176.526 176.000 -0.034 0.000 1.022 155 Q CA -0.690 55.176 55.803 0.106 0.000 0.773 155 Q CB 0.710 29.463 28.738 0.026 0.000 1.251 155 Q HN 0.446 nan 8.270 nan 0.000 0.457 156 R N 2.400 122.776 120.500 -0.207 0.000 2.486 156 R HA 0.018 4.358 4.340 0.001 0.000 0.303 156 R C -0.514 175.592 176.300 -0.323 0.000 0.958 156 R CA 0.138 55.881 56.100 -0.594 0.000 1.077 156 R CB 0.172 30.197 30.300 -0.458 0.000 0.921 156 R HN 0.374 nan 8.270 nan 0.000 0.406 157 L N 3.725 124.749 121.223 -0.331 0.000 2.343 157 L HA 0.439 4.779 4.340 0.001 0.000 0.275 157 L C 0.053 176.857 176.870 -0.111 0.000 1.056 157 L CA 0.026 54.785 54.840 -0.136 0.000 0.804 157 L CB 1.270 43.303 42.059 -0.043 0.000 1.203 157 L HN 0.430 nan 8.230 nan 0.000 0.440 158 R N 1.645 122.116 120.500 -0.048 0.000 2.522 158 R HA 0.358 4.698 4.340 0.001 0.000 0.283 158 R C -1.307 174.994 176.300 0.003 0.000 1.074 158 R CA -0.825 55.257 56.100 -0.030 0.000 0.925 158 R CB 1.859 32.137 30.300 -0.037 0.000 1.205 158 R HN 0.388 nan 8.270 nan 0.000 0.436 159 V N 2.872 122.793 119.914 0.012 0.000 2.694 159 V HA -0.110 4.011 4.120 0.001 0.000 0.306 159 V C 1.831 177.938 176.094 0.021 0.000 1.054 159 V CA 1.591 63.906 62.300 0.025 0.000 1.161 159 V CB 1.318 33.156 31.823 0.024 0.000 0.916 159 V HN 0.995 nan 8.190 nan 0.000 0.490 160 S N 4.606 120.324 115.700 0.030 0.000 2.420 160 S HA -0.228 4.242 4.470 0.001 0.000 0.278 160 S C 1.559 176.167 174.600 0.014 0.000 1.111 160 S CA 3.202 61.416 58.200 0.024 0.000 1.315 160 S CB -1.026 62.189 63.200 0.026 0.000 1.226 160 S HN 2.793 nan 8.310 nan 0.000 0.444 161 G N 0.150 108.957 108.800 0.012 0.000 2.143 161 G HA2 -0.136 3.824 3.960 0.001 0.000 0.175 161 G HA3 -0.136 3.824 3.960 0.001 0.000 0.175 161 G C -0.211 174.691 174.900 0.003 0.000 1.004 161 G CA 0.587 45.691 45.100 0.007 0.000 0.671 161 G HN 0.815 nan 8.290 nan 0.000 0.512 162 E N 0.178 120.378 120.200 -0.000 0.000 2.342 162 E HA 0.744 5.095 4.350 0.001 0.000 0.257 162 E C 1.560 178.153 176.600 -0.012 0.000 1.150 162 E CA 0.650 57.043 56.400 -0.011 0.000 0.926 162 E CB 0.842 30.528 29.700 -0.024 0.000 1.074 162 E HN 0.529 nan 8.360 nan 0.000 0.449 163 T N -2.632 111.910 114.554 -0.019 0.000 3.123 163 T HA 0.095 4.445 4.350 0.001 0.000 0.266 163 T C -0.594 174.092 174.700 -0.023 0.000 0.873 163 T CA -0.139 61.952 62.100 -0.016 0.000 0.854 163 T CB -0.198 68.664 68.868 -0.010 0.000 1.254 163 T HN 0.439 nan 8.240 nan 0.000 0.570 164 D N 2.559 122.940 120.400 -0.032 0.000 2.392 164 D HA 0.308 4.949 4.640 0.001 0.000 0.228 164 D C 1.195 177.459 176.300 -0.060 0.000 1.074 164 D CA -0.837 53.142 54.000 -0.034 0.000 0.838 164 D CB 1.812 42.598 40.800 -0.022 0.000 1.067 164 D HN -0.012 nan 8.370 nan 0.000 0.511 165 L N 3.000 124.192 121.223 -0.051 0.000 2.137 165 L HA -0.247 4.093 4.340 0.001 0.000 0.213 165 L C 1.931 178.754 176.870 -0.080 0.000 1.085 165 L CA 1.749 56.551 54.840 -0.062 0.000 0.760 165 L CB -0.714 41.322 42.059 -0.038 0.000 0.893 165 L HN 0.435 nan 8.230 nan 0.000 0.434 166 S N -1.211 114.459 115.700 -0.050 0.000 2.465 166 S HA -0.136 4.334 4.470 0.001 0.000 0.241 166 S C 1.447 176.015 174.600 -0.053 0.000 1.000 166 S CA 1.094 59.287 58.200 -0.011 0.000 0.964 166 S CB -0.202 63.008 63.200 0.017 0.000 0.763 166 S HN 0.437 nan 8.310 nan 0.000 0.512 167 K N 0.786 121.038 120.400 -0.246 0.000 2.758 167 K HA 0.424 4.744 4.320 0.001 0.000 0.208 167 K C -0.622 175.513 176.600 -0.775 0.000 1.091 167 K CA -0.174 55.713 56.287 -0.666 0.000 1.059 167 K CB 1.044 33.447 32.500 -0.162 0.000 0.801 167 K HN 0.215 nan 8.250 nan 0.000 0.470 168 A N 1.176 123.660 122.820 -0.560 0.000 2.330 168 A HA 0.528 4.849 4.320 0.001 0.000 0.327 168 A C -1.145 176.343 177.584 -0.160 0.000 1.155 168 A CA -0.639 51.235 52.037 -0.271 0.000 0.803 168 A CB 0.829 19.756 19.000 -0.123 0.000 1.208 168 A HN 0.268 nan 8.150 nan 0.000 0.477 169 L N 3.935 125.125 121.223 -0.055 0.000 2.283 169 L HA 0.525 4.866 4.340 0.001 0.000 0.281 169 L C -0.439 176.467 176.870 0.060 0.000 1.033 169 L CA -0.281 54.580 54.840 0.035 0.000 0.848 169 L CB 0.995 43.089 42.059 0.058 0.000 1.226 169 L HN 0.498 nan 8.230 nan 0.000 0.429 170 V N 5.972 125.932 119.914 0.077 0.000 2.686 170 V HA 0.450 4.570 4.120 0.001 0.000 0.295 170 V C -0.376 175.796 176.094 0.130 0.000 1.057 170 V CA -0.523 61.848 62.300 0.118 0.000 1.012 170 V CB 1.595 33.503 31.823 0.142 0.000 1.006 170 V HN 0.580 nan 8.190 nan 0.000 0.477 171 L N 4.907 126.220 121.223 0.150 0.000 2.342 171 L HA 0.794 5.135 4.340 0.001 0.000 0.271 171 L C -0.287 176.508 176.870 -0.124 0.000 1.008 171 L CA 0.025 54.951 54.840 0.143 0.000 0.818 171 L CB 1.863 44.119 42.059 0.329 0.000 1.296 171 L HN 0.911 nan 8.230 nan 0.000 0.427 172 T N 1.586 116.027 114.554 -0.189 0.000 2.886 172 T HA 0.394 4.744 4.350 0.001 0.000 0.341 172 T C -1.624 172.960 174.700 -0.193 0.000 1.839 172 T CA -0.521 61.244 62.100 -0.559 0.000 1.052 172 T CB 1.299 69.545 68.868 -1.036 0.000 1.715 172 T HN 0.564 nan 8.240 nan 0.000 0.504 173 E N 1.365 121.460 120.200 -0.176 0.000 2.336 173 E HA 0.707 5.058 4.350 0.001 0.000 0.267 173 E C -0.413 176.133 176.600 -0.089 0.000 0.906 173 E CA -0.672 55.697 56.400 -0.051 0.000 0.781 173 E CB 1.558 31.269 29.700 0.018 0.000 1.261 173 E HN 0.621 nan 8.360 nan 0.000 0.436 174 I N 1.149 121.624 120.570 -0.158 0.000 2.662 174 I HA 0.373 4.544 4.170 0.001 0.000 0.291 174 I C 1.063 177.048 176.117 -0.220 0.000 1.046 174 I CA -0.237 60.834 61.300 -0.381 0.000 1.361 174 I CB 0.865 38.581 38.000 -0.474 0.000 1.429 174 I HN 0.466 nan 8.210 nan 0.000 0.558 175 G N 3.790 112.457 108.800 -0.221 0.000 2.537 175 G HA2 0.423 4.383 3.960 0.001 0.000 0.297 175 G HA3 0.423 4.383 3.960 0.001 0.000 0.297 175 G C -1.560 173.284 174.900 -0.094 0.000 1.310 175 G CA -0.698 44.340 45.100 -0.102 0.000 1.027 175 G HN 0.525 nan 8.290 nan 0.000 0.505 176 P HA 0.070 nan 4.420 nan 0.000 0.226 176 P C 0.581 177.865 177.300 -0.028 0.000 1.161 176 P CA 0.308 63.394 63.100 -0.023 0.000 0.804 176 P CB 0.350 32.062 31.700 0.021 0.000 0.829 177 K N 1.969 122.355 120.400 -0.022 0.000 2.046 177 K HA -0.036 4.284 4.320 0.001 0.000 0.248 177 K C 0.085 176.664 176.600 -0.035 0.000 1.123 177 K CA -0.073 56.204 56.287 -0.017 0.000 1.145 177 K CB -0.041 32.454 32.500 -0.008 0.000 1.028 177 K HN -0.153 nan 8.250 nan 0.000 0.354 178 R N 3.381 123.863 120.500 -0.029 0.000 4.680 178 R HA 0.080 4.420 4.340 0.001 0.000 0.222 178 R C -0.901 175.390 176.300 -0.016 0.000 1.803 178 R CA 0.025 56.106 56.100 -0.033 0.000 1.560 178 R CB -0.374 29.909 30.300 -0.028 0.000 1.412 178 R HN 0.470 nan 8.270 nan 0.000 0.815 179 D N 0.297 120.689 120.400 -0.012 0.000 2.344 179 D HA 0.207 4.847 4.640 0.001 0.000 0.239 179 D C -1.714 174.587 176.300 0.002 0.000 1.064 179 D CA -2.067 51.931 54.000 -0.002 0.000 0.829 179 D CB 1.985 42.786 40.800 0.002 0.000 1.129 179 D HN -0.191 nan 8.370 nan 0.000 0.506 180 P HA -0.275 nan 4.420 nan 0.000 0.219 180 P C 0.989 178.295 177.300 0.010 0.000 1.149 180 P CA 1.690 64.796 63.100 0.010 0.000 0.835 180 P CB 0.424 32.128 31.700 0.008 0.000 0.778 181 A N -1.255 121.568 122.820 0.006 0.000 1.821 181 A HA -0.169 4.151 4.320 0.001 0.000 0.215 181 A C 2.209 179.795 177.584 0.004 0.000 1.214 181 A CA 2.465 54.503 52.037 0.002 0.000 0.608 181 A CB -1.768 17.231 19.000 -0.001 0.000 0.862 181 A HN 0.125 nan 8.150 nan 0.000 0.448 182 T N 1.090 115.645 114.554 0.002 0.000 2.427 182 T HA -0.258 4.093 4.350 0.001 0.000 0.244 182 T C 1.767 176.494 174.700 0.046 0.000 1.325 182 T CA 1.983 64.086 62.100 0.005 0.000 1.173 182 T CB -0.744 68.121 68.868 -0.006 0.000 0.859 182 T HN 0.235 nan 8.240 nan 0.000 0.415 183 L N 1.960 123.215 121.223 0.053 0.000 2.085 183 L HA -0.258 4.082 4.340 0.001 0.000 0.218 183 L C 2.527 179.487 176.870 0.149 0.000 1.080 183 L CA 2.491 57.405 54.840 0.124 0.000 0.776 183 L CB -1.535 40.570 42.059 0.077 0.000 0.891 183 L HN 0.626 nan 8.230 nan 0.000 0.437 184 K N -0.662 119.782 120.400 0.072 0.000 2.103 184 K HA -0.180 4.140 4.320 0.001 0.000 0.207 184 K C 1.986 178.605 176.600 0.033 0.000 1.048 184 K CA 1.230 57.544 56.287 0.045 0.000 0.930 184 K CB -0.348 32.162 32.500 0.016 0.000 0.716 184 K HN 0.125 nan 8.250 nan 0.000 0.444 185 L N 0.626 121.867 121.223 0.030 0.000 2.044 185 L HA -0.036 4.304 4.340 0.001 0.000 0.205 185 L C 2.538 179.427 176.870 0.031 0.000 1.075 185 L CA 1.588 56.423 54.840 -0.008 0.000 0.747 185 L CB -1.545 40.475 42.059 -0.065 0.000 0.903 185 L HN 0.261 nan 8.230 nan 0.000 0.435 186 F N 0.759 120.691 119.950 -0.030 0.000 2.091 186 F HA -0.262 4.265 4.527 0.001 0.000 0.299 186 F C 2.350 178.177 175.800 0.045 0.000 1.103 186 F CA 1.648 59.661 58.000 0.022 0.000 1.228 186 F CB -0.267 38.741 39.000 0.014 0.000 0.984 186 F HN -0.058 nan 8.300 nan 0.000 0.477 187 L N 0.375 121.448 121.223 -0.251 0.000 2.027 187 L HA -0.207 4.133 4.340 0.001 0.000 0.206 187 L C 2.909 179.643 176.870 -0.225 0.000 1.074 187 L CA 1.501 56.130 54.840 -0.351 0.000 0.745 187 L CB -0.982 41.050 42.059 -0.045 0.000 0.898 187 L HN 0.406 nan 8.230 nan 0.000 0.433 188 S N -0.415 115.215 115.700 -0.117 0.000 2.400 188 S HA -0.206 4.264 4.470 0.001 0.000 0.232 188 S C 1.709 176.242 174.600 -0.112 0.000 1.025 188 S CA 1.688 59.833 58.200 -0.092 0.000 0.993 188 S CB -0.548 62.613 63.200 -0.065 0.000 0.808 188 S HN 0.376 nan 8.310 nan 0.000 0.478 189 N N 1.095 119.720 118.700 -0.124 0.000 2.171 189 N HA 0.163 4.904 4.740 0.001 0.000 0.184 189 N C 1.819 177.250 175.510 -0.131 0.000 1.021 189 N CA 1.446 54.433 53.050 -0.105 0.000 0.854 189 N CB -0.427 38.054 38.487 -0.010 0.000 0.994 189 N HN 0.383 nan 8.380 nan 0.000 0.426 190 M N 0.617 120.096 119.600 -0.200 0.000 2.115 190 M HA -0.236 4.244 4.480 0.001 0.000 0.258 190 M C 2.072 178.313 176.300 -0.098 0.000 1.071 190 M CA 1.610 56.820 55.300 -0.150 0.000 1.100 190 M CB -0.473 31.949 32.600 -0.298 0.000 1.292 190 M HN 0.274 nan 8.290 nan 0.000 0.415 191 E N 0.245 120.383 120.200 -0.103 0.000 2.149 191 E HA -0.335 4.016 4.350 0.001 0.000 0.215 191 E C 1.866 178.459 176.600 -0.011 0.000 1.055 191 E CA 2.224 58.597 56.400 -0.045 0.000 0.870 191 E CB -0.077 29.594 29.700 -0.048 0.000 0.764 191 E HN 0.340 nan 8.360 nan 0.000 0.463 192 R N -0.296 120.172 120.500 -0.052 0.000 2.117 192 R HA -0.135 4.205 4.340 0.001 0.000 0.243 192 R C 2.377 178.669 176.300 -0.013 0.000 1.143 192 R CA 1.379 57.451 56.100 -0.046 0.000 0.968 192 R CB -0.267 29.976 30.300 -0.097 0.000 0.863 192 R HN 0.281 nan 8.270 nan 0.000 0.444 193 L N -0.120 121.068 121.223 -0.057 0.000 2.109 193 L HA -0.073 4.268 4.340 0.001 0.000 0.207 193 L C 2.138 179.009 176.870 0.001 0.000 1.086 193 L CA 1.482 56.292 54.840 -0.051 0.000 0.760 193 L CB -0.953 41.052 42.059 -0.089 0.000 0.910 193 L HN 0.259 nan 8.230 nan 0.000 0.437 194 L N -1.174 120.057 121.223 0.014 0.000 2.109 194 L HA -0.190 4.150 4.340 0.001 0.000 0.207 194 L C 2.720 179.610 176.870 0.034 0.000 1.086 194 L CA 0.719 55.573 54.840 0.023 0.000 0.760 194 L CB -0.635 41.434 42.059 0.016 0.000 0.910 194 L HN 0.362 nan 8.230 nan 0.000 0.437 195 H N 0.696 119.748 119.070 -0.030 0.000 2.387 195 H HA -0.051 4.505 4.556 0.001 0.000 0.299 195 H C 1.214 176.530 175.328 -0.019 0.000 1.099 195 H CA 1.024 57.057 56.048 -0.025 0.000 1.315 195 H CB 0.214 29.957 29.762 -0.032 0.000 1.380 195 H HN 0.333 nan 8.280 nan 0.000 0.513 196 A N 1.022 123.887 122.820 0.075 0.000 2.256 196 A HA 0.193 4.514 4.320 0.001 0.000 0.276 196 A C 0.615 178.187 177.584 -0.021 0.000 1.259 196 A CA -0.266 51.786 52.037 0.025 0.000 0.813 196 A CB 0.348 19.367 19.000 0.031 0.000 1.200 196 A HN 0.276 nan 8.150 nan 0.000 0.506 197 K N 0.483 120.878 120.400 -0.009 0.000 3.101 197 K HA 0.369 4.689 4.320 0.001 0.000 0.229 197 K C -0.064 176.567 176.600 0.052 0.000 1.232 197 K CA 0.095 56.389 56.287 0.012 0.000 1.210 197 K CB -0.356 32.153 32.500 0.015 0.000 1.284 197 K HN 0.634 nan 8.250 nan 0.000 0.448 198 A N 0.631 123.469 122.820 0.030 0.000 2.491 198 A HA 0.088 4.408 4.320 0.001 0.000 0.261 198 A C 0.924 178.575 177.584 0.112 0.000 1.101 198 A CA -0.015 52.035 52.037 0.022 0.000 0.772 198 A CB -0.197 18.807 19.000 0.007 0.000 1.043 198 A HN 0.584 nan 8.150 nan 0.000 0.501 199 H N 2.390 121.464 119.070 0.007 0.000 2.260 199 H HA -0.143 4.413 4.556 0.001 0.000 0.288 199 H C 1.280 176.615 175.328 0.012 0.000 1.094 199 H CA 1.018 57.070 56.048 0.007 0.000 1.197 199 H CB 0.298 30.067 29.762 0.010 0.000 1.346 199 H HN 0.775 nan 8.280 nan 0.000 0.486 200 G N -1.293 107.602 108.800 0.160 0.000 2.649 200 G HA2 0.456 4.417 3.960 0.001 0.000 0.290 200 G HA3 0.456 4.417 3.960 0.001 0.000 0.290 200 G C -1.815 173.135 174.900 0.083 0.000 1.426 200 G CA -0.539 44.619 45.100 0.098 0.000 0.794 200 G HN 0.122 nan 8.290 nan 0.000 0.483 201 V N 0.884 120.843 119.914 0.075 0.000 2.604 201 V HA 0.726 4.846 4.120 0.001 0.000 0.305 201 V C -0.672 175.468 176.094 0.076 0.000 1.043 201 V CA -1.006 61.343 62.300 0.081 0.000 0.888 201 V CB 1.786 33.656 31.823 0.078 0.000 0.995 201 V HN 0.671 nan 8.190 nan 0.000 0.429 202 R N 2.803 123.351 120.500 0.081 0.000 2.599 202 R HA 0.674 5.014 4.340 0.001 0.000 0.295 202 R C -1.275 175.077 176.300 0.086 0.000 0.963 202 R CA -0.670 55.480 56.100 0.083 0.000 0.883 202 R CB 2.169 32.519 30.300 0.084 0.000 1.171 202 R HN 0.454 nan 8.270 nan 0.000 0.450 203 V N 4.996 124.962 119.914 0.087 0.000 2.320 203 V HA 0.125 4.245 4.120 0.001 0.000 0.257 203 V C 1.677 177.821 176.094 0.082 0.000 0.996 203 V CA -0.354 61.992 62.300 0.076 0.000 0.928 203 V CB 0.525 32.386 31.823 0.063 0.000 1.169 203 V HN 0.789 nan 8.190 nan 0.000 0.475 204 I N 0.728 121.377 120.570 0.131 0.000 2.700 204 I HA 0.181 4.351 4.170 0.001 0.000 0.261 204 I C 1.329 177.529 176.117 0.139 0.000 1.219 204 I CA 1.496 62.908 61.300 0.188 0.000 1.463 204 I CB -0.097 38.048 38.000 0.241 0.000 1.092 204 I HN 0.682 nan 8.210 nan 0.000 0.452 205 G N 1.352 110.194 108.800 0.071 0.000 2.203 205 G HA2 -0.207 3.753 3.960 0.001 0.000 0.231 205 G HA3 -0.207 3.753 3.960 0.001 0.000 0.231 205 G C 0.094 175.032 174.900 0.064 0.000 1.058 205 G CA 0.230 45.340 45.100 0.017 0.000 0.781 205 G HN 0.831 nan 8.290 nan 0.000 0.496 206 S N -1.202 114.554 115.700 0.093 0.000 2.616 206 S HA 0.636 5.106 4.470 0.001 0.000 0.276 206 S C 1.203 175.846 174.600 0.072 0.000 1.159 206 S CA 0.731 58.977 58.200 0.076 0.000 1.000 206 S CB 0.909 64.146 63.200 0.062 0.000 1.117 206 S HN 0.728 nan 8.310 nan 0.000 0.464 207 S N 2.956 118.692 115.700 0.061 0.000 2.345 207 S HA -0.112 4.358 4.470 0.001 0.000 0.220 207 S C 2.278 176.785 174.600 -0.154 0.000 1.031 207 S CA 1.919 60.121 58.200 0.003 0.000 0.996 207 S CB -0.934 62.295 63.200 0.048 0.000 0.882 207 S HN 1.016 nan 8.310 nan 0.000 0.445 208 T N 2.489 116.990 114.554 -0.089 0.000 2.544 208 T HA -0.152 4.198 4.350 0.001 0.000 0.264 208 T C 1.662 176.222 174.700 -0.233 0.000 1.096 208 T CA 1.366 63.386 62.100 -0.133 0.000 1.181 208 T CB -0.936 67.897 68.868 -0.059 0.000 0.864 208 T HN 0.108 nan 8.240 nan 0.000 0.415 209 L N 2.131 123.230 121.223 -0.207 0.000 2.081 209 L HA 0.057 4.397 4.340 0.001 0.000 0.212 209 L C 3.141 179.802 176.870 -0.347 0.000 1.080 209 L CA 1.435 56.075 54.840 -0.335 0.000 0.754 209 L CB -1.779 40.200 42.059 -0.134 0.000 0.893 209 L HN 0.529 nan 8.230 nan 0.000 0.433 210 A N -0.780 121.967 122.820 -0.122 0.000 1.858 210 A HA -0.170 4.151 4.320 0.001 0.000 0.216 210 A C 2.157 179.650 177.584 -0.153 0.000 1.190 210 A CA 1.432 53.474 52.037 0.009 0.000 0.617 210 A CB -0.702 18.360 19.000 0.104 0.000 0.827 210 A HN 0.287 nan 8.150 nan 0.000 0.443 211 L N -0.278 120.710 121.223 -0.390 0.000 2.079 211 L HA -0.217 4.123 4.340 0.001 0.000 0.210 211 L C 2.751 179.492 176.870 -0.215 0.000 1.081 211 L CA 1.600 56.231 54.840 -0.348 0.000 0.752 211 L CB -1.892 39.940 42.059 -0.378 0.000 0.896 211 L HN 0.531 nan 8.230 nan 0.000 0.433 212 C N -1.277 117.818 119.300 -0.342 0.000 2.446 212 C HA -0.151 4.310 4.460 0.001 0.000 0.277 212 C C 2.748 177.605 174.990 -0.222 0.000 1.275 212 C CA 0.058 58.792 59.018 -0.474 0.000 1.727 212 C CB -0.972 26.022 27.740 -1.243 0.000 2.010 212 C HN 0.525 nan 8.230 nan 0.000 0.486 213 H N 0.195 119.205 119.070 -0.099 0.000 2.321 213 H HA -0.113 4.444 4.556 0.001 0.000 0.300 213 H C 2.096 177.457 175.328 0.054 0.000 1.087 213 H CA 1.713 57.782 56.048 0.036 0.000 1.319 213 H CB -0.854 28.933 29.762 0.040 0.000 1.379 213 H HN 0.347 nan 8.280 nan 0.000 0.501 214 L N 1.026 122.339 121.223 0.151 0.000 2.013 214 L HA -0.149 4.191 4.340 0.001 0.000 0.212 214 L C 2.534 179.458 176.870 0.090 0.000 1.073 214 L CA 2.093 56.998 54.840 0.110 0.000 0.753 214 L CB -1.071 41.036 42.059 0.081 0.000 0.890 214 L HN 0.201 nan 8.230 nan 0.000 0.432 215 A N -0.825 122.038 122.820 0.072 0.000 1.917 215 A HA -0.264 4.057 4.320 0.001 0.000 0.219 215 A C 2.482 180.132 177.584 0.109 0.000 1.182 215 A CA 2.536 54.623 52.037 0.084 0.000 0.633 215 A CB -1.205 17.852 19.000 0.095 0.000 0.819 215 A HN 0.720 nan 8.150 nan 0.000 0.448 216 S N -2.211 113.587 115.700 0.163 0.000 2.371 216 S HA 0.313 4.783 4.470 0.001 0.000 0.224 216 S C 1.566 176.225 174.600 0.098 0.000 1.029 216 S CA 1.535 59.824 58.200 0.149 0.000 0.978 216 S CB -0.310 63.026 63.200 0.227 0.000 0.833 216 S HN 1.892 nan 8.310 nan 0.000 0.466 217 G N 0.038 108.902 108.800 0.106 0.000 2.273 217 G HA2 0.029 3.989 3.960 0.001 0.000 0.162 217 G HA3 0.029 3.989 3.960 0.001 0.000 0.162 217 G C 0.807 175.753 174.900 0.076 0.000 1.006 217 G CA 0.028 45.172 45.100 0.074 0.000 0.704 217 G HN 1.066 nan 8.290 nan 0.000 0.487 218 A N -0.378 122.505 122.820 0.105 0.000 2.168 218 A HA 0.737 5.057 4.320 0.001 0.000 0.215 218 A C 1.355 178.971 177.584 0.052 0.000 1.152 218 A CA 2.137 54.213 52.037 0.065 0.000 0.716 218 A CB -0.143 18.889 19.000 0.053 0.000 0.794 218 A HN 2.069 nan 8.150 nan 0.000 0.465 219 A N -1.251 121.623 122.820 0.091 0.000 2.539 219 A HA 0.590 4.911 4.320 0.001 0.000 0.296 219 A C -0.240 177.393 177.584 0.081 0.000 1.073 219 A CA -0.292 51.800 52.037 0.092 0.000 0.700 219 A CB 0.840 19.925 19.000 0.141 0.000 1.296 219 A HN 0.085 nan 8.150 nan 0.000 0.405 220 D N 0.023 120.463 120.400 0.067 0.000 2.394 220 D HA 0.374 5.015 4.640 0.001 0.000 0.226 220 D C 0.731 177.072 176.300 0.069 0.000 0.990 220 D CA 1.421 55.449 54.000 0.047 0.000 0.902 220 D CB 0.784 41.587 40.800 0.004 0.000 1.038 220 D HN 0.733 nan 8.370 nan 0.000 0.499 221 A N -0.234 122.646 122.820 0.101 0.000 2.569 221 A HA 0.624 4.944 4.320 0.001 0.000 0.290 221 A C -1.966 175.760 177.584 0.237 0.000 1.136 221 A CA -0.574 51.546 52.037 0.137 0.000 0.710 221 A CB 2.094 21.149 19.000 0.092 0.000 1.303 221 A HN 0.109 nan 8.150 nan 0.000 0.413 222 Y N -0.384 119.984 120.300 0.115 0.000 2.581 222 Y HA 0.630 5.180 4.550 0.001 0.000 0.337 222 Y C -1.765 174.250 175.900 0.192 0.000 1.108 222 Y CA -0.828 57.345 58.100 0.122 0.000 1.033 222 Y CB 1.930 40.419 38.460 0.048 0.000 1.318 222 Y HN 1.313 nan 8.280 nan 0.000 0.459 223 Y N 1.984 121.754 120.300 -0.883 0.000 2.565 223 Y HA 0.701 5.251 4.550 0.001 0.000 0.330 223 Y C -1.894 173.626 175.900 -0.633 0.000 1.150 223 Y CA -0.972 56.818 58.100 -0.516 0.000 1.055 223 Y CB 1.513 39.821 38.460 -0.253 0.000 1.337 223 Y HN 0.819 nan 8.280 nan 0.000 0.457 224 Q N 2.664 122.237 119.800 -0.379 0.000 2.574 224 Q HA 0.507 4.847 4.340 0.001 0.000 0.265 224 Q C -2.461 173.359 176.000 -0.301 0.000 0.975 224 Q CA -0.546 55.081 55.803 -0.294 0.000 0.923 224 Q CB 2.015 30.644 28.738 -0.181 0.000 1.518 224 Q HN 0.741 nan 8.270 nan 0.000 0.401 225 F N 0.519 120.446 119.950 -0.037 0.000 2.480 225 F HA 0.643 5.171 4.527 0.001 0.000 0.329 225 F C 1.201 176.928 175.800 -0.123 0.000 1.091 225 F CA 0.434 58.397 58.000 -0.062 0.000 0.972 225 F CB 2.342 41.335 39.000 -0.012 0.000 1.150 225 F HN 0.779 nan 8.300 nan 0.000 0.467 226 G N 1.586 110.349 108.800 -0.061 0.000 2.141 226 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 226 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 226 G C -0.401 174.343 174.900 -0.260 0.000 0.982 226 G CA -0.120 44.872 45.100 -0.181 0.000 0.662 226 G HN 0.636 nan 8.290 nan 0.000 0.527 227 L N 0.154 121.216 121.223 -0.269 0.000 2.479 227 L HA 0.856 5.196 4.340 0.001 0.000 0.248 227 L C 0.478 177.025 176.870 -0.538 0.000 1.205 227 L CA -0.572 54.132 54.840 -0.228 0.000 0.817 227 L CB 0.709 42.684 42.059 -0.139 0.000 1.162 227 L HN 0.283 nan 8.230 nan 0.000 0.486 228 H N -0.966 117.896 119.070 -0.346 0.000 2.865 228 H HA 0.243 4.800 4.556 0.001 0.000 0.372 228 H C 0.868 175.807 175.328 -0.648 0.000 1.173 228 H CA 0.018 55.659 56.048 -0.679 0.000 1.147 228 H CB 1.284 30.304 29.762 -1.237 0.000 1.805 228 H HN 0.873 nan 8.280 nan 0.000 0.553 229 c N 0.654 118.942 118.600 -0.520 0.000 2.401 229 c HA -0.147 4.423 4.570 0.001 0.000 0.276 229 c C 2.071 176.090 174.090 -0.118 0.000 1.233 229 c CA 1.001 57.172 56.329 -0.263 0.000 1.753 229 c CB -1.349 41.066 42.510 -0.157 0.000 2.029 229 c HN 0.988 nan 8.230 nan 0.000 0.478 230 W N 1.554 122.917 121.300 0.105 0.000 2.961 230 W HA 0.281 4.941 4.660 0.001 0.000 0.240 230 W C 1.441 178.007 176.519 0.078 0.000 1.305 230 W CA 0.469 57.869 57.345 0.092 0.000 1.465 230 W CB -0.961 28.556 29.460 0.094 0.000 1.135 230 W HN 0.242 nan 8.180 nan 0.000 0.688 231 D N 1.415 121.892 120.400 0.128 0.000 2.202 231 D HA -0.052 4.588 4.640 0.001 0.000 0.214 231 D C 1.960 178.288 176.300 0.047 0.000 0.967 231 D CA 1.428 55.510 54.000 0.137 0.000 0.871 231 D CB -0.470 40.368 40.800 0.062 0.000 1.020 231 D HN 0.262 nan 8.370 nan 0.000 0.474 232 L N -0.518 120.697 121.223 -0.014 0.000 2.612 232 L HA 0.442 4.783 4.340 0.001 0.000 0.230 232 L C 1.802 178.669 176.870 -0.005 0.000 1.140 232 L CA -0.089 54.730 54.840 -0.034 0.000 0.896 232 L CB -1.113 40.909 42.059 -0.060 0.000 1.065 232 L HN -0.185 nan 8.230 nan 0.000 0.447 233 A N 0.681 123.523 122.820 0.037 0.000 1.873 233 A HA 0.157 4.478 4.320 0.001 0.000 0.215 233 A C 2.505 180.126 177.584 0.061 0.000 1.186 233 A CA 1.714 53.777 52.037 0.044 0.000 0.616 233 A CB -0.708 18.346 19.000 0.089 0.000 0.823 233 A HN 0.492 nan 8.150 nan 0.000 0.442 234 A N -0.463 122.420 122.820 0.106 0.000 1.878 234 A HA 0.374 4.694 4.320 0.001 0.000 0.213 234 A C 2.509 180.155 177.584 0.103 0.000 1.192 234 A CA 1.596 53.719 52.037 0.143 0.000 0.619 234 A CB -1.176 17.939 19.000 0.192 0.000 0.837 234 A HN 1.030 nan 8.150 nan 0.000 0.446 235 A N -0.306 122.544 122.820 0.050 0.000 1.881 235 A HA -0.238 4.083 4.320 0.001 0.000 0.219 235 A C 2.297 179.889 177.584 0.015 0.000 1.215 235 A CA 2.885 54.923 52.037 0.001 0.000 0.648 235 A CB -1.738 17.214 19.000 -0.080 0.000 0.832 235 A HN 0.443 nan 8.150 nan 0.000 0.455 236 T N -0.175 114.380 114.554 0.001 0.000 2.564 236 T HA -0.260 4.090 4.350 0.001 0.000 0.264 236 T C 1.844 176.561 174.700 0.027 0.000 1.100 236 T CA 2.321 64.423 62.100 0.002 0.000 1.171 236 T CB -0.963 67.899 68.868 -0.011 0.000 0.863 236 T HN 0.219 nan 8.240 nan 0.000 0.430 237 V N 1.421 121.363 119.914 0.047 0.000 2.278 237 V HA -0.248 3.872 4.120 0.001 0.000 0.251 237 V C 2.386 178.538 176.094 0.096 0.000 1.062 237 V CA 2.033 64.376 62.300 0.072 0.000 1.038 237 V CB -0.794 31.102 31.823 0.122 0.000 0.646 237 V HN 0.502 nan 8.190 nan 0.000 0.447 238 I N -0.506 120.135 120.570 0.118 0.000 2.113 238 I HA -0.252 3.919 4.170 0.001 0.000 0.238 238 I C 2.350 178.521 176.117 0.090 0.000 1.070 238 I CA 1.961 63.342 61.300 0.134 0.000 1.332 238 I CB -0.491 37.605 38.000 0.159 0.000 1.044 238 I HN 0.205 nan 8.210 nan 0.000 0.402 239 I N 0.517 121.121 120.570 0.057 0.000 2.236 239 I HA -0.342 3.829 4.170 0.001 0.000 0.249 239 I C 2.784 178.922 176.117 0.036 0.000 1.102 239 I CA 1.622 62.945 61.300 0.038 0.000 1.365 239 I CB -0.440 37.568 38.000 0.013 0.000 1.051 239 I HN 0.225 nan 8.210 nan 0.000 0.420 240 R N 0.186 120.706 120.500 0.035 0.000 2.062 240 R HA -0.122 4.219 4.340 0.001 0.000 0.226 240 R C 2.149 178.469 176.300 0.033 0.000 1.125 240 R CA 0.981 57.097 56.100 0.027 0.000 0.966 240 R CB -0.214 30.097 30.300 0.018 0.000 0.861 240 R HN 0.114 nan 8.270 nan 0.000 0.433 241 E N 0.418 120.648 120.200 0.050 0.000 2.409 241 E HA -0.043 4.307 4.350 0.001 0.000 0.198 241 E C 1.404 178.027 176.600 0.037 0.000 1.024 241 E CA 0.813 57.246 56.400 0.056 0.000 0.861 241 E CB 0.095 29.852 29.700 0.095 0.000 0.788 241 E HN 0.358 nan 8.360 nan 0.000 0.521 242 A N -1.326 121.515 122.820 0.035 0.000 2.021 242 A HA 0.362 4.683 4.320 0.001 0.000 0.216 242 A C 1.856 179.445 177.584 0.007 0.000 1.163 242 A CA 1.340 53.386 52.037 0.015 0.000 0.676 242 A CB 0.072 19.094 19.000 0.036 0.000 0.818 242 A HN 0.339 nan 8.150 nan 0.000 0.453 243 G N -2.157 106.652 108.800 0.015 0.000 2.699 243 G HA2 0.059 4.019 3.960 0.001 0.000 0.198 243 G HA3 0.059 4.019 3.960 0.001 0.000 0.198 243 G C 0.967 175.876 174.900 0.014 0.000 1.033 243 G CA 0.118 45.224 45.100 0.011 0.000 0.728 243 G HN 1.312 nan 8.290 nan 0.000 0.484 244 G N 0.461 109.273 108.800 0.020 0.000 2.680 244 G HA2 0.492 4.453 3.960 0.001 0.000 0.274 244 G HA3 0.492 4.453 3.960 0.001 0.000 0.274 244 G C 0.233 175.143 174.900 0.017 0.000 1.292 244 G CA 0.615 45.728 45.100 0.022 0.000 1.007 244 G HN 1.659 nan 8.290 nan 0.000 0.578 245 I N -2.734 117.847 120.570 0.018 0.000 2.686 245 I HA 0.673 4.843 4.170 0.001 0.000 0.295 245 I C -1.111 175.016 176.117 0.015 0.000 1.114 245 I CA -1.143 60.165 61.300 0.012 0.000 1.038 245 I CB 2.625 40.630 38.000 0.008 0.000 1.238 245 I HN 0.287 nan 8.210 nan 0.000 0.420 246 V N 7.182 127.100 119.914 0.007 0.000 2.407 246 V HA 0.591 4.711 4.120 0.001 0.000 0.291 246 V C 0.177 176.268 176.094 -0.004 0.000 1.018 246 V CA -0.362 61.941 62.300 0.006 0.000 0.842 246 V CB 0.973 32.795 31.823 -0.003 0.000 0.996 246 V HN 0.830 nan 8.190 nan 0.000 0.426 247 I N 0.001 120.568 120.570 -0.004 0.000 3.516 247 I HA 0.778 4.948 4.170 0.001 0.000 0.302 247 I C -0.779 175.323 176.117 -0.024 0.000 1.143 247 I CA -1.036 60.256 61.300 -0.013 0.000 1.003 247 I CB 2.021 40.015 38.000 -0.009 0.000 1.347 247 I HN 0.426 nan 8.210 nan 0.000 0.486 248 D N 0.629 121.014 120.400 -0.025 0.000 2.264 248 D HA 0.236 4.877 4.640 0.001 0.000 0.249 248 D C 1.271 177.550 176.300 -0.035 0.000 1.070 248 D CA 0.332 54.312 54.000 -0.034 0.000 0.912 248 D CB 1.749 42.539 40.800 -0.017 0.000 1.193 248 D HN 0.776 nan 8.370 nan 0.000 0.427 249 T N -0.531 113.982 114.554 -0.067 0.000 2.751 249 T HA -0.224 4.126 4.350 0.001 0.000 0.268 249 T C 1.635 176.350 174.700 0.025 0.000 1.045 249 T CA 1.641 63.713 62.100 -0.047 0.000 1.142 249 T CB -0.242 68.591 68.868 -0.058 0.000 0.851 249 T HN 0.206 nan 8.240 nan 0.000 0.474 250 S N 0.917 116.635 115.700 0.030 0.000 2.309 250 S HA 0.534 5.004 4.470 0.001 0.000 0.206 250 S C 1.275 175.882 174.600 0.011 0.000 1.028 250 S CA 0.558 58.776 58.200 0.030 0.000 0.972 250 S CB -0.615 62.602 63.200 0.029 0.000 0.961 250 S HN 1.070 nan 8.310 nan 0.000 0.449 251 G N -1.745 107.058 108.800 0.004 0.000 2.348 251 G HA2 0.461 4.422 3.960 0.001 0.000 0.296 251 G HA3 0.461 4.422 3.960 0.001 0.000 0.296 251 G C 0.344 175.242 174.900 -0.004 0.000 1.258 251 G CA 0.019 45.118 45.100 -0.002 0.000 0.868 251 G HN 0.934 nan 8.290 nan 0.000 0.488 252 G N 1.016 109.813 108.800 -0.005 0.000 2.723 252 G HA2 -0.230 3.730 3.960 0.001 0.000 0.356 252 G HA3 -0.230 3.730 3.960 0.001 0.000 0.356 252 G C -0.574 174.321 174.900 -0.010 0.000 1.164 252 G CA 1.607 46.703 45.100 -0.007 0.000 0.939 252 G HN 1.197 nan 8.290 nan 0.000 0.570 253 P HA 0.429 nan 4.420 nan 0.000 0.274 253 P C -0.634 176.656 177.300 -0.018 0.000 1.256 253 P CA -0.306 62.785 63.100 -0.015 0.000 0.795 253 P CB 1.057 32.749 31.700 -0.014 0.000 1.038 254 L N 1.958 123.166 121.223 -0.024 0.000 2.372 254 L HA 0.346 4.686 4.340 0.001 0.000 0.273 254 L C -0.985 175.865 176.870 -0.034 0.000 0.989 254 L CA -0.371 54.451 54.840 -0.030 0.000 0.841 254 L CB 0.999 43.038 42.059 -0.033 0.000 1.225 254 L HN 0.309 nan 8.230 nan 0.000 0.414 255 D N 4.335 124.717 120.400 -0.030 0.000 2.441 255 D HA 0.110 4.750 4.640 0.001 0.000 0.221 255 D C 1.089 177.366 176.300 -0.038 0.000 1.156 255 D CA -0.300 53.684 54.000 -0.027 0.000 0.896 255 D CB 0.915 41.711 40.800 -0.006 0.000 1.028 255 D HN 0.561 nan 8.370 nan 0.000 0.509 256 L N 3.853 125.046 121.223 -0.050 0.000 2.012 256 L HA -0.082 4.258 4.340 0.001 0.000 0.210 256 L C 2.032 178.866 176.870 -0.060 0.000 1.073 256 L CA 1.413 56.215 54.840 -0.063 0.000 0.748 256 L CB -0.318 41.700 42.059 -0.067 0.000 0.891 256 L HN 0.581 nan 8.230 nan 0.000 0.431 257 M N -0.712 118.869 119.600 -0.033 0.000 2.740 257 M HA 0.043 4.523 4.480 0.001 0.000 0.230 257 M C 0.729 177.060 176.300 0.052 0.000 1.100 257 M CA 0.327 55.626 55.300 -0.002 0.000 1.047 257 M CB -0.681 31.926 32.600 0.011 0.000 1.652 257 M HN 0.312 nan 8.290 nan 0.000 0.528 258 A N -0.728 122.105 122.820 0.022 0.000 2.450 258 A HA 0.343 4.663 4.320 0.001 0.000 0.281 258 A C 0.174 177.693 177.584 -0.108 0.000 1.372 258 A CA -0.487 51.599 52.037 0.081 0.000 0.886 258 A CB 0.522 19.551 19.000 0.049 0.000 1.462 258 A HN 0.545 nan 8.150 nan 0.000 0.514 259 C N 0.290 119.449 119.300 -0.235 0.000 2.887 259 C HA 0.481 4.941 4.460 0.001 0.000 0.240 259 C C 0.230 175.040 174.990 -0.299 0.000 1.872 259 C CA -0.473 58.281 59.018 -0.439 0.000 1.626 259 C CB -1.771 25.462 27.740 -0.844 0.000 3.115 259 C HN 0.760 nan 8.230 nan 0.000 0.488 260 R N -0.739 119.629 120.500 -0.220 0.000 2.764 260 R HA 0.923 5.264 4.340 0.001 0.000 0.270 260 R C -1.964 174.201 176.300 -0.226 0.000 1.014 260 R CA -0.594 55.330 56.100 -0.294 0.000 0.904 260 R CB 1.878 31.957 30.300 -0.368 0.000 1.236 260 R HN -0.016 nan 8.270 nan 0.000 0.466 261 V N 0.525 120.295 119.914 -0.241 0.000 3.204 261 V HA 0.611 4.731 4.120 0.001 0.000 0.298 261 V C -1.785 174.271 176.094 -0.063 0.000 1.328 261 V CA -0.619 61.621 62.300 -0.101 0.000 1.035 261 V CB 2.706 34.526 31.823 -0.005 0.000 1.095 261 V HN 0.622 nan 8.190 nan 0.000 0.442 262 V N 4.033 123.946 119.914 -0.001 0.000 2.637 262 V HA 0.782 4.902 4.120 0.001 0.000 0.274 262 V C -0.197 175.933 176.094 0.060 0.000 1.004 262 V CA 0.192 62.515 62.300 0.038 0.000 0.894 262 V CB 1.311 33.127 31.823 -0.012 0.000 1.046 262 V HN 1.257 nan 8.190 nan 0.000 0.467 263 A N 3.642 126.534 122.820 0.119 0.000 2.330 263 A HA 1.025 5.346 4.320 0.001 0.000 0.313 263 A C -0.045 177.603 177.584 0.107 0.000 1.124 263 A CA 0.234 52.324 52.037 0.088 0.000 0.774 263 A CB 1.715 20.756 19.000 0.067 0.000 1.198 263 A HN 1.301 nan 8.150 nan 0.000 0.465 264 A N 0.875 123.736 122.820 0.067 0.000 2.548 264 A HA 0.776 5.096 4.320 0.001 0.000 0.262 264 A C 1.253 178.864 177.584 0.045 0.000 1.271 264 A CA 0.332 52.406 52.037 0.062 0.000 0.839 264 A CB 0.025 19.050 19.000 0.041 0.000 1.381 264 A HN 1.669 nan 8.150 nan 0.000 0.468 265 S N -1.054 114.668 115.700 0.036 0.000 2.461 265 S HA 0.179 4.649 4.470 0.001 0.000 0.228 265 S C 0.708 175.318 174.600 0.017 0.000 1.005 265 S CA 1.277 59.493 58.200 0.027 0.000 0.942 265 S CB -0.654 62.558 63.200 0.020 0.000 0.776 265 S HN 1.656 nan 8.310 nan 0.000 0.514 266 T N -1.931 112.631 114.554 0.013 0.000 2.868 266 T HA 0.536 4.886 4.350 0.001 0.000 0.306 266 T C 0.131 174.835 174.700 0.006 0.000 1.224 266 T CA -0.998 61.106 62.100 0.008 0.000 1.012 266 T CB 1.985 70.855 68.868 0.003 0.000 1.221 266 T HN -0.011 nan 8.240 nan 0.000 0.499 267 R N 0.175 120.677 120.500 0.004 0.000 2.159 267 R HA -0.105 4.235 4.340 0.001 0.000 0.237 267 R C 1.566 177.865 176.300 -0.001 0.000 1.131 267 R CA 1.895 57.996 56.100 0.002 0.000 0.982 267 R CB -0.205 30.095 30.300 0.000 0.000 0.868 267 R HN 0.761 nan 8.270 nan 0.000 0.453 268 E N -0.160 120.039 120.200 -0.002 0.000 2.028 268 E HA -0.175 4.175 4.350 0.001 0.000 0.190 268 E C 1.693 178.289 176.600 -0.007 0.000 0.984 268 E CA 1.412 57.810 56.400 -0.005 0.000 0.800 268 E CB -0.263 29.434 29.700 -0.005 0.000 0.758 268 E HN 0.156 nan 8.360 nan 0.000 0.448 269 M N 1.171 120.767 119.600 -0.006 0.000 2.089 269 M HA -0.215 4.266 4.480 0.001 0.000 0.257 269 M C 2.009 178.304 176.300 -0.008 0.000 1.071 269 M CA 2.050 57.345 55.300 -0.008 0.000 1.096 269 M CB -0.631 31.966 32.600 -0.004 0.000 1.330 269 M HN 0.125 nan 8.290 nan 0.000 0.403 270 A N 0.138 122.957 122.820 -0.000 0.000 1.859 270 A HA -0.273 4.048 4.320 0.001 0.000 0.217 270 A C 2.426 180.005 177.584 -0.009 0.000 1.198 270 A CA 2.487 54.525 52.037 0.001 0.000 0.629 270 A CB -1.142 17.861 19.000 0.005 0.000 0.830 270 A HN 0.739 nan 8.150 nan 0.000 0.446 271 M N -1.273 118.321 119.600 -0.009 0.000 2.106 271 M HA -0.182 4.298 4.480 0.001 0.000 0.259 271 M C 2.042 178.331 176.300 -0.018 0.000 1.068 271 M CA 2.014 57.307 55.300 -0.012 0.000 1.100 271 M CB -0.278 32.317 32.600 -0.009 0.000 1.351 271 M HN 0.372 nan 8.290 nan 0.000 0.404 272 L N 1.264 122.476 121.223 -0.019 0.000 1.989 272 L HA -0.206 4.134 4.340 0.001 0.000 0.211 272 L C 2.142 178.988 176.870 -0.041 0.000 1.071 272 L CA 1.747 56.571 54.840 -0.026 0.000 0.749 272 L CB -0.805 41.240 42.059 -0.023 0.000 0.890 272 L HN 0.367 nan 8.230 nan 0.000 0.431 273 I N -0.702 119.839 120.570 -0.049 0.000 3.083 273 I HA -0.175 3.996 4.170 0.001 0.000 0.273 273 I C 2.256 178.319 176.117 -0.091 0.000 1.297 273 I CA 1.055 62.302 61.300 -0.087 0.000 1.452 273 I CB -1.899 36.048 38.000 -0.087 0.000 1.078 273 I HN 0.291 nan 8.210 nan 0.000 0.484 274 A N 0.844 123.633 122.820 -0.052 0.000 1.859 274 A HA -0.125 4.195 4.320 0.001 0.000 0.212 274 A C 1.924 179.490 177.584 -0.029 0.000 1.238 274 A CA 0.296 52.313 52.037 -0.033 0.000 0.613 274 A CB -0.607 18.382 19.000 -0.017 0.000 0.904 274 A HN 0.338 nan 8.150 nan 0.000 0.457 275 Q N 0.322 120.106 119.800 -0.027 0.000 2.271 275 Q HA 0.364 4.705 4.340 0.001 0.000 0.206 275 Q C -0.048 175.929 176.000 -0.037 0.000 0.860 275 Q CA 0.752 56.540 55.803 -0.025 0.000 0.991 275 Q CB -0.686 28.040 28.738 -0.020 0.000 1.232 275 Q HN 0.569 nan 8.270 nan 0.000 0.410 276 A N 0.583 123.373 122.820 -0.050 0.000 3.076 276 A HA 0.339 4.659 4.320 0.001 0.000 0.192 276 A C -1.364 176.163 177.584 -0.094 0.000 1.076 276 A CA -0.502 51.494 52.037 -0.069 0.000 1.235 276 A CB 0.463 19.420 19.000 -0.071 0.000 1.249 276 A HN 0.277 nan 8.150 nan 0.000 0.622 277 L N 0.148 121.334 121.223 -0.062 0.000 2.565 277 L HA 0.472 4.813 4.340 0.001 0.000 0.261 277 L C -1.128 175.749 176.870 0.012 0.000 0.932 277 L CA 0.118 54.933 54.840 -0.041 0.000 0.878 277 L CB 2.014 44.051 42.059 -0.037 0.000 1.333 277 L HN 0.601 nan 8.230 nan 0.000 0.409 278 Q N 1.692 121.486 119.800 -0.011 0.000 2.274 278 Q HA 0.574 4.914 4.340 0.001 0.000 0.260 278 Q C -0.535 175.377 176.000 -0.146 0.000 0.974 278 Q CA -0.491 55.282 55.803 -0.050 0.000 0.876 278 Q CB 1.778 30.465 28.738 -0.086 0.000 1.297 278 Q HN 0.762 nan 8.270 nan 0.000 0.446 279 T N 1.626 116.102 114.554 -0.130 0.000 2.909 279 T HA 0.617 4.967 4.350 0.001 0.000 0.289 279 T C 0.120 174.572 174.700 -0.414 0.000 1.005 279 T CA -0.727 61.209 62.100 -0.274 0.000 1.084 279 T CB 0.859 69.759 68.868 0.053 0.000 0.975 279 T HN 0.539 nan 8.240 nan 0.000 0.509 280 I N -0.736 119.439 120.570 -0.657 0.000 2.735 280 I HA 0.567 4.737 4.170 0.001 0.000 0.287 280 I C -1.888 174.126 176.117 -0.171 0.000 1.452 280 I CA -0.849 60.241 61.300 -0.350 0.000 1.061 280 I CB 1.209 39.007 38.000 -0.336 0.000 1.383 280 I HN 0.706 nan 8.210 nan 0.000 0.425 281 N N 3.227 121.937 118.700 0.015 0.000 3.522 281 N HA 0.487 5.228 4.740 0.001 0.000 0.328 281 N C -0.789 174.791 175.510 0.115 0.000 1.623 281 N CA -0.288 52.806 53.050 0.074 0.000 0.812 281 N CB 0.475 39.043 38.487 0.135 0.000 2.008 281 N HN 0.608 nan 8.380 nan 0.000 0.601 282 Y N 0.000 120.308 120.300 0.013 0.000 2.660 282 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 282 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 282 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 282 Y HN 0.000 nan 8.280 nan 0.000 0.758