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 3e2n_1_A DATA FIRST_RESID 6 DATA SEQUENCE HVASVEKGRS YEDFQKVYNA IALKIAEKKC GPVLVRLAWH TSGTWDKHDN DATA SEQUENCE TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI SSGDLFSLGG DATA SEQUENCE VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAD YVRTFFQRLN DATA SEQUENCE MNDREVVALM GAHALGKTHL KRSGYEGPFG AANNVFTNEF YLNLLNEDWK DATA SEQUENCE LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA NDQDKFFKDF DATA SEQUENCE SKAFEKLLEN GITFPKDAPS PFIFKTLEEQ GL 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 174.949 175.328 -0.632 0.000 0.993 6 H CA 0.000 55.601 56.048 -0.745 0.000 1.023 6 H CB 0.000 28.950 29.762 -1.353 0.000 1.292 7 V N 2.128 121.915 119.914 -0.211 0.000 2.432 7 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 7 V C 1.041 177.160 176.094 0.042 0.000 1.043 7 V CA -0.606 61.629 62.300 -0.108 0.000 0.925 7 V CB 1.195 32.997 31.823 -0.035 0.000 0.985 7 V HN 0.874 nan 8.190 nan 0.000 0.466 8 A N 4.216 126.976 122.820 -0.101 0.000 2.520 8 A HA 0.469 4.789 4.320 -0.000 0.000 0.245 8 A C 0.488 178.104 177.584 0.053 0.000 1.072 8 A CA 0.252 52.274 52.037 -0.025 0.000 0.761 8 A CB 0.324 19.153 19.000 -0.285 0.000 1.004 8 A HN 0.877 nan 8.150 nan 0.000 0.499 9 S N 2.473 118.226 115.700 0.088 0.000 2.756 9 S HA 0.443 4.913 4.470 -0.000 0.000 0.303 9 S C -0.545 174.125 174.600 0.116 0.000 1.135 9 S CA -0.598 57.658 58.200 0.094 0.000 1.066 9 S CB 0.601 63.859 63.200 0.097 0.000 1.008 9 S HN 0.751 nan 8.310 nan 0.000 0.482 10 V N 5.013 125.008 119.914 0.135 0.000 2.599 10 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 10 V C 0.529 176.753 176.094 0.216 0.000 1.034 10 V CA -0.051 62.370 62.300 0.201 0.000 1.115 10 V CB 0.041 31.986 31.823 0.203 0.000 0.934 10 V HN 0.850 nan 8.190 nan 0.000 0.485 11 E N 3.613 123.999 120.200 0.311 0.000 2.529 11 E HA -0.028 4.322 4.350 -0.000 0.000 0.259 11 E C 0.317 177.003 176.600 0.144 0.000 0.966 11 E CA 0.309 56.872 56.400 0.272 0.000 0.937 11 E CB 0.171 30.145 29.700 0.457 0.000 0.923 11 E HN 0.504 nan 8.360 nan 0.000 0.468 12 K N 2.046 122.499 120.400 0.087 0.000 2.453 12 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 12 K C 0.916 177.498 176.600 -0.030 0.000 1.045 12 K CA 0.958 57.268 56.287 0.038 0.000 1.059 12 K CB -0.098 32.421 32.500 0.031 0.000 0.901 12 K HN 0.738 nan 8.250 nan 0.000 0.475 13 G N 3.457 112.252 108.800 -0.008 0.000 2.189 13 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 13 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 13 G C -0.035 174.817 174.900 -0.080 0.000 0.975 13 G CA 0.073 45.149 45.100 -0.039 0.000 0.644 13 G HN 0.574 nan 8.290 nan 0.000 0.537 14 R N 0.587 121.036 120.500 -0.085 0.000 2.531 14 R HA 0.698 5.038 4.340 -0.000 0.000 0.273 14 R C 0.636 177.002 176.300 0.110 0.000 1.070 14 R CA 0.536 56.535 56.100 -0.168 0.000 1.112 14 R CB 1.350 31.418 30.300 -0.387 0.000 1.049 14 R HN 0.777 nan 8.270 nan 0.000 0.508 15 S N -0.229 115.514 115.700 0.072 0.000 2.794 15 S HA 0.176 4.646 4.470 -0.000 0.000 0.299 15 S C 0.858 175.553 174.600 0.158 0.000 1.179 15 S CA -0.853 57.483 58.200 0.228 0.000 0.838 15 S CB 0.588 63.874 63.200 0.143 0.000 1.206 15 S HN 0.707 nan 8.310 nan 0.000 0.523 16 Y N 2.034 122.222 120.300 -0.187 0.000 2.096 16 Y HA -0.338 4.212 4.550 -0.000 0.000 0.278 16 Y C 2.436 178.276 175.900 -0.100 0.000 1.192 16 Y CA 2.792 60.598 58.100 -0.489 0.000 1.143 16 Y CB -0.474 37.794 38.460 -0.319 0.000 0.963 16 Y HN 0.927 nan 8.280 nan 0.000 0.505 17 E N -0.528 119.635 120.200 -0.062 0.000 2.110 17 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 17 E C 1.644 178.146 176.600 -0.163 0.000 0.988 17 E CA 1.564 57.884 56.400 -0.134 0.000 0.804 17 E CB -0.498 29.187 29.700 -0.025 0.000 0.745 17 E HN 0.571 nan 8.360 nan 0.000 0.458 18 D N 0.531 120.821 120.400 -0.184 0.000 2.097 18 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 18 D C 1.850 178.017 176.300 -0.222 0.000 0.989 18 D CA 1.188 55.037 54.000 -0.252 0.000 0.827 18 D CB -0.279 40.153 40.800 -0.613 0.000 0.966 18 D HN 0.264 nan 8.370 nan 0.000 0.456 19 F N 0.913 120.847 119.950 -0.028 0.000 2.259 19 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 19 F C 2.710 178.171 175.800 -0.565 0.000 1.088 19 F CA 0.448 58.362 58.000 -0.143 0.000 1.358 19 F CB -0.198 38.906 39.000 0.174 0.000 1.040 19 F HN -0.142 nan 8.300 nan 0.000 0.505 20 Q N 1.220 120.813 119.800 -0.346 0.000 2.124 20 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 20 Q C 1.821 177.634 176.000 -0.312 0.000 0.977 20 Q CA 1.697 57.236 55.803 -0.440 0.000 0.850 20 Q CB -0.159 28.326 28.738 -0.422 0.000 0.901 20 Q HN 0.285 nan 8.270 nan 0.000 0.429 21 K N -0.962 119.275 120.400 -0.270 0.000 2.097 21 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 21 K C 1.969 178.264 176.600 -0.509 0.000 1.050 21 K CA 1.360 57.508 56.287 -0.232 0.000 0.938 21 K CB -0.022 32.442 32.500 -0.060 0.000 0.718 21 K HN 0.059 nan 8.250 nan 0.000 0.442 22 V N 0.729 120.167 119.914 -0.793 0.000 2.270 22 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 22 V C 2.018 177.776 176.094 -0.560 0.000 1.043 22 V CA 1.683 63.406 62.300 -0.961 0.000 1.014 22 V CB -0.650 30.649 31.823 -0.873 0.000 0.645 22 V HN 0.267 nan 8.190 nan 0.000 0.447 23 Y N 2.079 121.969 120.300 -0.685 0.000 2.030 23 Y HA -0.374 4.176 4.550 -0.000 0.000 0.272 23 Y C 2.580 178.259 175.900 -0.368 0.000 1.185 23 Y CA 2.499 60.234 58.100 -0.608 0.000 1.120 23 Y CB -0.344 37.603 38.460 -0.855 0.000 0.955 23 Y HN 0.293 nan 8.280 nan 0.000 0.495 24 N N 0.322 118.987 118.700 -0.060 0.000 2.166 24 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 24 N C 1.912 177.357 175.510 -0.109 0.000 1.019 24 N CA 1.448 54.484 53.050 -0.022 0.000 0.856 24 N CB -0.829 37.664 38.487 0.010 0.000 0.993 24 N HN 0.573 nan 8.380 nan 0.000 0.426 25 A N 0.968 123.716 122.820 -0.120 0.000 1.902 25 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 25 A C 2.292 179.797 177.584 -0.131 0.000 1.181 25 A CA 0.922 52.926 52.037 -0.055 0.000 0.623 25 A CB -0.663 18.396 19.000 0.098 0.000 0.818 25 A HN 0.227 nan 8.150 nan 0.000 0.443 26 I N -0.171 120.258 120.570 -0.235 0.000 2.226 26 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 26 I C 2.957 178.906 176.117 -0.279 0.000 1.100 26 I CA 1.089 62.231 61.300 -0.264 0.000 1.374 26 I CB -0.371 37.417 38.000 -0.353 0.000 1.057 26 I HN 0.352 nan 8.210 nan 0.000 0.413 27 A N 0.930 123.534 122.820 -0.360 0.000 1.902 27 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 27 A C 2.303 179.785 177.584 -0.170 0.000 1.181 27 A CA 1.403 53.255 52.037 -0.307 0.000 0.623 27 A CB -0.823 17.985 19.000 -0.321 0.000 0.818 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 L N -0.947 120.198 121.223 -0.131 0.000 2.093 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 28 L C 2.572 179.375 176.870 -0.111 0.000 1.085 28 L CA 1.667 56.452 54.840 -0.091 0.000 0.755 28 L CB -0.325 41.699 42.059 -0.059 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 K N 1.039 121.360 120.400 -0.131 0.000 2.057 29 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 29 K C 1.833 178.304 176.600 -0.214 0.000 1.049 29 K CA 1.579 57.769 56.287 -0.161 0.000 0.931 29 K CB -0.341 32.078 32.500 -0.135 0.000 0.714 29 K HN 0.183 nan 8.250 nan 0.000 0.440 30 I N 0.312 120.769 120.570 -0.187 0.000 2.226 30 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 30 I C 2.243 178.272 176.117 -0.147 0.000 1.100 30 I CA 1.274 62.470 61.300 -0.173 0.000 1.374 30 I CB -0.382 37.529 38.000 -0.149 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 A N 0.091 122.839 122.820 -0.121 0.000 1.902 31 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 31 A C 2.328 179.852 177.584 -0.100 0.000 1.181 31 A CA 1.889 53.872 52.037 -0.090 0.000 0.623 31 A CB -0.633 18.328 19.000 -0.066 0.000 0.818 31 A HN 0.495 nan 8.150 nan 0.000 0.443 32 E N -0.496 119.629 120.200 -0.124 0.000 2.051 32 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 32 E C 1.293 177.790 176.600 -0.171 0.000 0.991 32 E CA 1.307 57.630 56.400 -0.129 0.000 0.799 32 E CB 0.030 29.649 29.700 -0.134 0.000 0.748 32 E HN 0.368 nan 8.360 nan 0.000 0.449 33 K N -0.036 120.200 120.400 -0.273 0.000 2.360 33 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 33 K C 0.127 176.572 176.600 -0.258 0.000 1.049 33 K CA 0.056 56.115 56.287 -0.381 0.000 1.049 33 K CB 0.727 32.671 32.500 -0.926 0.000 0.881 33 K HN -0.056 nan 8.250 nan 0.000 0.542 34 K N 0.210 120.502 120.400 -0.179 0.000 3.096 34 K HA -0.151 4.169 4.320 -0.000 0.000 0.266 34 K C 0.385 176.941 176.600 -0.074 0.000 1.043 34 K CA 0.814 57.044 56.287 -0.095 0.000 0.758 34 K CB -2.791 29.681 32.500 -0.046 0.000 1.260 34 K HN 0.499 nan 8.250 nan 0.000 0.481 35 C N -3.279 115.941 119.300 -0.133 0.000 2.589 35 C HA 0.522 4.982 4.460 -0.000 0.000 0.307 35 C C 2.197 177.193 174.990 0.010 0.000 1.328 35 C CA -0.376 58.619 59.018 -0.038 0.000 1.742 35 C CB -0.616 27.076 27.740 -0.080 0.000 2.037 35 C HN 0.567 nan 8.230 nan 0.000 0.592 36 G N 2.870 111.665 108.800 -0.008 0.000 2.514 36 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 36 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 36 G C -0.405 174.525 174.900 0.051 0.000 1.198 36 G CA 1.408 46.512 45.100 0.007 0.000 0.780 36 G HN 0.462 nan 8.290 nan 0.000 0.565 37 P HA -0.071 nan 4.420 nan 0.000 0.215 37 P C 2.128 179.503 177.300 0.124 0.000 1.153 37 P CA 0.867 64.031 63.100 0.106 0.000 0.853 37 P CB -0.136 31.639 31.700 0.125 0.000 0.788 38 V N -0.739 119.248 119.914 0.121 0.000 2.515 38 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 38 V C 2.023 178.169 176.094 0.087 0.000 1.058 38 V CA 1.518 63.882 62.300 0.106 0.000 1.064 38 V CB -1.001 30.890 31.823 0.113 0.000 0.675 38 V HN 0.007 nan 8.190 nan 0.000 0.461 39 L N -0.959 120.319 121.223 0.093 0.000 2.156 39 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 39 L C 2.464 179.414 176.870 0.134 0.000 1.095 39 L CA 1.045 55.935 54.840 0.083 0.000 0.770 39 L CB -0.547 41.546 42.059 0.055 0.000 0.914 39 L HN 0.225 nan 8.230 nan 0.000 0.439 40 V N 0.026 120.035 119.914 0.158 0.000 2.295 40 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 40 V C 2.673 178.968 176.094 0.335 0.000 1.049 40 V CA 1.926 64.377 62.300 0.253 0.000 1.024 40 V CB -0.663 31.255 31.823 0.158 0.000 0.648 40 V HN 0.462 nan 8.190 nan 0.000 0.447 41 R N -0.382 120.260 120.500 0.237 0.000 2.081 41 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 41 R C 2.298 178.637 176.300 0.065 0.000 1.131 41 R CA 1.739 57.971 56.100 0.219 0.000 0.960 41 R CB -0.355 30.002 30.300 0.096 0.000 0.856 41 R HN 0.437 nan 8.270 nan 0.000 0.436 42 L N 0.800 122.026 121.223 0.005 0.000 2.012 42 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 42 L C 2.305 179.174 176.870 -0.003 0.000 1.073 42 L CA 2.229 56.995 54.840 -0.124 0.000 0.748 42 L CB -0.773 41.170 42.059 -0.193 0.000 0.891 42 L HN 0.243 nan 8.230 nan 0.000 0.431 43 A N -0.462 122.457 122.820 0.165 0.000 1.908 43 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 43 A C 2.294 180.053 177.584 0.290 0.000 1.181 43 A CA 1.950 54.129 52.037 0.238 0.000 0.627 43 A CB -1.487 17.712 19.000 0.332 0.000 0.818 43 A HN 0.833 nan 8.150 nan 0.000 0.445 44 W N -0.092 121.345 121.300 0.228 0.000 2.379 44 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 44 W C 1.858 178.577 176.519 0.333 0.000 1.200 44 W CA 1.640 59.156 57.345 0.284 0.000 1.297 44 W CB -0.608 29.084 29.460 0.386 0.000 1.140 44 W HN 0.585 nan 8.180 nan 0.000 0.507 45 H N 0.215 119.115 119.070 -0.284 0.000 2.423 45 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 45 H C 2.448 177.664 175.328 -0.188 0.000 1.075 45 H CA 1.825 57.592 56.048 -0.469 0.000 1.342 45 H CB 0.075 29.641 29.762 -0.327 0.000 1.395 45 H HN 0.177 nan 8.280 nan 0.000 0.530 46 T N -2.258 112.323 114.554 0.044 0.000 3.023 46 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 46 T C 2.035 176.824 174.700 0.149 0.000 1.093 46 T CA 0.931 63.089 62.100 0.096 0.000 1.129 46 T CB 0.040 68.963 68.868 0.093 0.000 0.899 46 T HN 0.073 nan 8.240 nan 0.000 0.491 47 S N 1.056 116.843 115.700 0.144 0.000 2.456 47 S HA 0.262 4.732 4.470 -0.000 0.000 0.224 47 S C 2.235 176.953 174.600 0.195 0.000 1.035 47 S CA 0.347 58.644 58.200 0.162 0.000 0.940 47 S CB -0.392 62.898 63.200 0.150 0.000 0.799 47 S HN 0.683 nan 8.310 nan 0.000 0.508 48 G N 1.980 110.849 108.800 0.115 0.000 2.776 48 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.209 48 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.209 48 G C 1.321 176.252 174.900 0.051 0.000 1.145 48 G CA 1.180 46.327 45.100 0.079 0.000 0.791 48 G HN 0.598 nan 8.290 nan 0.000 0.530 49 T N -3.448 111.145 114.554 0.065 0.000 3.160 49 T HA -0.036 4.313 4.350 -0.000 0.000 0.257 49 T C 0.898 175.695 174.700 0.160 0.000 1.147 49 T CA -0.567 61.584 62.100 0.084 0.000 1.064 49 T CB -0.137 68.784 68.868 0.089 0.000 0.949 49 T HN 0.210 nan 8.240 nan 0.000 0.526 50 W N 2.917 124.233 121.300 0.027 0.000 2.170 50 W HA 0.390 5.050 4.660 -0.000 0.000 0.342 50 W C -0.508 176.002 176.519 -0.016 0.000 1.294 50 W CA -0.482 56.880 57.345 0.028 0.000 1.246 50 W CB 0.349 29.836 29.460 0.045 0.000 1.156 50 W HN 0.027 nan 8.180 nan 0.000 0.572 51 D N 4.838 124.867 120.400 -0.619 0.000 2.471 51 D HA 0.081 4.721 4.640 -0.000 0.000 0.245 51 D C 0.980 176.507 176.300 -1.288 0.000 1.116 51 D CA -0.415 53.159 54.000 -0.709 0.000 0.853 51 D CB 1.324 41.944 40.800 -0.300 0.000 1.123 51 D HN 0.583 nan 8.370 nan 0.000 0.540 52 K N 2.638 122.106 120.400 -1.553 0.000 2.211 52 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 52 K C 0.705 176.865 176.600 -0.734 0.000 1.047 52 K CA 1.236 56.655 56.287 -1.447 0.000 0.935 52 K CB -0.208 31.693 32.500 -0.998 0.000 0.728 52 K HN 0.433 nan 8.250 nan 0.000 0.452 53 H N 1.160 119.977 119.070 -0.422 0.000 2.462 53 H HA -0.047 4.509 4.556 -0.000 0.000 0.292 53 H C 0.672 175.883 175.328 -0.195 0.000 1.049 53 H CA 1.468 57.370 56.048 -0.242 0.000 1.334 53 H CB 0.156 29.800 29.762 -0.196 0.000 1.404 53 H HN 0.665 nan 8.280 nan 0.000 0.544 54 D N -2.267 118.058 120.400 -0.126 0.000 2.538 54 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 54 D C 0.076 176.317 176.300 -0.100 0.000 1.297 54 D CA -0.240 53.707 54.000 -0.089 0.000 0.804 54 D CB -0.547 40.218 40.800 -0.058 0.000 1.122 54 D HN 0.064 nan 8.370 nan 0.000 0.519 55 N N 0.644 119.252 118.700 -0.153 0.000 2.714 55 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 55 N C -0.574 174.987 175.510 0.085 0.000 1.117 55 N CA 1.312 54.374 53.050 0.019 0.000 0.719 55 N CB -1.748 36.767 38.487 0.047 0.000 1.081 55 N HN 0.614 nan 8.380 nan 0.000 0.557 56 T N -3.252 111.303 114.554 0.001 0.000 2.828 56 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 56 T C 1.410 176.221 174.700 0.185 0.000 1.019 56 T CA 0.208 62.364 62.100 0.093 0.000 1.031 56 T CB 1.320 70.205 68.868 0.029 0.000 1.001 56 T HN 1.083 nan 8.240 nan 0.000 0.531 57 G N 0.256 109.188 108.800 0.220 0.000 2.575 57 G HA2 0.309 4.269 3.960 -0.000 0.000 0.267 57 G HA3 0.309 4.269 3.960 -0.000 0.000 0.267 57 G C 0.435 175.560 174.900 0.375 0.000 1.264 57 G CA 0.142 45.395 45.100 0.255 0.000 0.935 57 G HN 2.783 nan 8.290 nan 0.000 0.568 58 G N -3.033 105.978 108.800 0.353 0.000 2.712 58 G HA2 0.310 4.270 3.960 -0.000 0.000 0.683 58 G HA3 0.310 4.270 3.960 -0.000 0.000 0.683 58 G C 1.147 176.174 174.900 0.212 0.000 1.320 58 G CA 1.171 46.442 45.100 0.285 0.000 0.847 58 G HN 2.470 nan 8.290 nan 0.000 0.553 59 S N -1.221 114.566 115.700 0.146 0.000 2.453 59 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 59 S C 1.897 176.591 174.600 0.157 0.000 1.005 59 S CA 1.827 60.124 58.200 0.161 0.000 0.949 59 S CB -0.265 63.006 63.200 0.118 0.000 0.774 59 S HN 1.315 nan 8.310 nan 0.000 0.510 60 Y N 2.772 123.065 120.300 -0.013 0.000 2.128 60 Y HA 0.038 4.588 4.550 -0.000 0.000 0.284 60 Y C 2.394 178.242 175.900 -0.087 0.000 1.154 60 Y CA 1.586 59.624 58.100 -0.102 0.000 1.149 60 Y CB -0.888 37.419 38.460 -0.256 0.000 0.976 60 Y HN 0.356 nan 8.280 nan 0.000 0.505 61 G N -1.402 107.437 108.800 0.065 0.000 2.813 61 G HA2 0.163 4.122 3.960 -0.000 0.000 0.209 61 G HA3 0.163 4.122 3.960 -0.000 0.000 0.209 61 G C 1.202 176.153 174.900 0.086 0.000 1.150 61 G CA 0.288 45.412 45.100 0.039 0.000 0.785 61 G HN 0.867 nan 8.290 nan 0.000 0.535 62 G N 0.547 109.431 108.800 0.141 0.000 2.305 62 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 62 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 62 G C 1.099 176.218 174.900 0.366 0.000 1.036 62 G CA 1.321 46.568 45.100 0.244 0.000 0.887 62 G HN 1.079 nan 8.290 nan 0.000 0.505 63 T N -3.445 111.326 114.554 0.361 0.000 3.118 63 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 63 T C 1.757 176.654 174.700 0.329 0.000 1.139 63 T CA 1.243 63.572 62.100 0.381 0.000 1.085 63 T CB -0.108 69.000 68.868 0.400 0.000 0.934 63 T HN 0.672 nan 8.240 nan 0.000 0.518 64 Y N 3.462 123.896 120.300 0.223 0.000 2.315 64 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 64 Y C 2.480 178.418 175.900 0.064 0.000 1.154 64 Y CA 1.538 59.683 58.100 0.076 0.000 1.229 64 Y CB -0.290 38.063 38.460 -0.178 0.000 0.980 64 Y HN 0.280 nan 8.280 nan 0.000 0.540 65 R N -0.565 120.001 120.500 0.111 0.000 2.293 65 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 65 R C -0.411 175.801 176.300 -0.147 0.000 1.091 65 R CA 0.546 56.577 56.100 -0.115 0.000 1.004 65 R CB -0.985 29.272 30.300 -0.071 0.000 0.865 65 R HN 0.283 nan 8.270 nan 0.000 0.469 66 F N 1.222 121.234 119.950 0.104 0.000 2.399 66 F HA 0.300 4.827 4.527 -0.000 0.000 0.334 66 F C 1.585 177.133 175.800 -0.421 0.000 1.097 66 F CA -1.116 56.869 58.000 -0.026 0.000 1.076 66 F CB 1.614 40.597 39.000 -0.028 0.000 1.162 66 F HN -0.271 nan 8.300 nan 0.000 0.495 67 K N 1.801 121.880 120.400 -0.535 0.000 2.059 67 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 67 K C 2.093 178.185 176.600 -0.847 0.000 1.050 67 K CA 1.946 57.464 56.287 -1.282 0.000 0.927 67 K CB -0.070 32.093 32.500 -0.563 0.000 0.714 67 K HN 0.600 nan 8.250 nan 0.000 0.447 68 K N 0.772 120.937 120.400 -0.392 0.000 2.044 68 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 68 K C 2.027 178.493 176.600 -0.224 0.000 1.049 68 K CA 2.128 58.268 56.287 -0.245 0.000 0.927 68 K CB -0.041 32.380 32.500 -0.131 0.000 0.713 68 K HN 0.212 nan 8.250 nan 0.000 0.443 69 E N -0.443 119.638 120.200 -0.199 0.000 2.076 69 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 69 E C 1.844 178.339 176.600 -0.175 0.000 0.979 69 E CA 0.921 57.261 56.400 -0.100 0.000 0.807 69 E CB -0.161 29.554 29.700 0.025 0.000 0.761 69 E HN 0.446 nan 8.360 nan 0.000 0.454 70 F N 0.210 119.900 119.950 -0.434 0.000 2.407 70 F HA 0.153 4.680 4.527 -0.000 0.000 0.299 70 F C 1.378 177.023 175.800 -0.259 0.000 1.097 70 F CA 0.392 57.985 58.000 -0.678 0.000 1.422 70 F CB -0.393 37.951 39.000 -1.094 0.000 1.067 70 F HN -0.079 nan 8.300 nan 0.000 0.539 71 N N 0.660 119.202 118.700 -0.263 0.000 2.336 71 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 71 N C -0.254 175.227 175.510 -0.048 0.000 1.113 71 N CA 0.279 53.264 53.050 -0.107 0.000 0.858 71 N CB -0.551 37.810 38.487 -0.210 0.000 0.970 71 N HN 0.310 nan 8.380 nan 0.000 0.471 72 D N 1.639 122.021 120.400 -0.030 0.000 2.531 72 D HA -0.021 4.619 4.640 -0.000 0.000 0.239 72 D C -1.449 174.879 176.300 0.046 0.000 1.144 72 D CA -1.355 52.650 54.000 0.009 0.000 0.869 72 D CB 1.280 42.097 40.800 0.028 0.000 1.160 72 D HN 0.046 nan 8.370 nan 0.000 0.484 73 P HA -0.113 nan 4.420 nan 0.000 0.217 73 P C 1.144 178.499 177.300 0.091 0.000 1.148 73 P CA 0.956 64.091 63.100 0.058 0.000 0.828 73 P CB 0.245 31.971 31.700 0.044 0.000 0.783 74 S N -0.996 114.754 115.700 0.084 0.000 2.447 74 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 74 S C 1.332 176.071 174.600 0.231 0.000 1.006 74 S CA 0.950 59.218 58.200 0.114 0.000 0.957 74 S CB -0.705 62.492 63.200 -0.006 0.000 0.773 74 S HN 0.237 nan 8.310 nan 0.000 0.507 75 N N 1.394 120.221 118.700 0.212 0.000 2.268 75 N HA 0.294 5.034 4.740 -0.000 0.000 0.204 75 N C -0.026 175.600 175.510 0.193 0.000 1.124 75 N CA -0.039 53.179 53.050 0.279 0.000 0.838 75 N CB 0.134 38.816 38.487 0.326 0.000 0.994 75 N HN 0.299 nan 8.380 nan 0.000 0.489 76 A N -0.127 122.782 122.820 0.149 0.000 2.548 76 A HA 0.450 4.770 4.320 -0.000 0.000 0.247 76 A C 1.479 179.109 177.584 0.076 0.000 1.067 76 A CA 0.842 52.941 52.037 0.103 0.000 0.757 76 A CB -0.293 18.758 19.000 0.086 0.000 0.996 76 A HN 0.442 nan 8.150 nan 0.000 0.504 77 G N 1.206 110.032 108.800 0.043 0.000 2.279 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.223 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.223 77 G C 0.855 175.756 174.900 0.002 0.000 1.015 77 G CA 0.313 45.407 45.100 -0.009 0.000 0.621 77 G HN 0.784 nan 8.290 nan 0.000 0.506 78 L N 0.881 122.131 121.223 0.046 0.000 2.456 78 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 78 L C 2.854 179.767 176.870 0.071 0.000 1.148 78 L CA 1.558 56.411 54.840 0.023 0.000 0.825 78 L CB -0.358 41.686 42.059 -0.024 0.000 0.937 78 L HN 0.321 nan 8.230 nan 0.000 0.450 79 Q N -0.022 119.836 119.800 0.098 0.000 2.197 79 Q HA -0.195 4.145 4.340 -0.000 0.000 0.207 79 Q C 1.925 177.905 176.000 -0.034 0.000 0.984 79 Q CA 1.394 57.226 55.803 0.048 0.000 0.869 79 Q CB -0.288 28.425 28.738 -0.041 0.000 0.906 79 Q HN 0.472 nan 8.270 nan 0.000 0.426 80 N N -0.279 118.349 118.700 -0.119 0.000 2.188 80 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 80 N C 1.790 177.045 175.510 -0.426 0.000 1.018 80 N CA 1.414 54.256 53.050 -0.347 0.000 0.858 80 N CB -0.521 37.810 38.487 -0.260 0.000 0.989 80 N HN 0.410 nan 8.380 nan 0.000 0.426 81 G N 0.338 109.084 108.800 -0.090 0.000 2.402 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 81 G C 1.414 176.340 174.900 0.043 0.000 1.162 81 G CA 0.167 45.298 45.100 0.052 0.000 0.777 81 G HN 0.285 nan 8.290 nan 0.000 0.539 82 F N 1.384 121.274 119.950 -0.100 0.000 2.126 82 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 82 F C 2.588 178.368 175.800 -0.033 0.000 1.096 82 F CA 2.091 60.075 58.000 -0.027 0.000 1.255 82 F CB 0.038 39.072 39.000 0.056 0.000 0.997 82 F HN 0.070 nan 8.300 nan 0.000 0.479 83 K N -0.424 119.949 120.400 -0.044 0.000 2.097 83 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 83 K C 2.033 178.548 176.600 -0.143 0.000 1.049 83 K CA 1.570 57.761 56.287 -0.160 0.000 0.933 83 K CB -0.402 31.942 32.500 -0.260 0.000 0.717 83 K HN 0.259 nan 8.250 nan 0.000 0.442 84 F N 1.179 121.098 119.950 -0.052 0.000 2.325 84 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 84 F C 1.949 177.688 175.800 -0.101 0.000 1.090 84 F CA 0.653 58.615 58.000 -0.064 0.000 1.392 84 F CB -0.378 38.594 39.000 -0.047 0.000 1.053 84 F HN -0.035 nan 8.300 nan 0.000 0.521 85 L N -0.599 120.636 121.223 0.020 0.000 2.395 85 L HA -0.097 4.243 4.340 -0.000 0.000 0.218 85 L C 2.116 178.903 176.870 -0.139 0.000 1.130 85 L CA 0.654 55.445 54.840 -0.082 0.000 0.826 85 L CB -0.572 41.417 42.059 -0.117 0.000 0.941 85 L HN 0.152 nan 8.230 nan 0.000 0.451 86 E N 0.673 120.756 120.200 -0.194 0.000 2.070 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 86 E C -0.625 175.934 176.600 -0.068 0.000 1.004 86 E CA 1.514 57.810 56.400 -0.173 0.000 0.805 86 E CB -0.912 28.694 29.700 -0.158 0.000 0.744 86 E HN 0.453 nan 8.360 nan 0.000 0.451 87 P HA -0.136 nan 4.420 nan 0.000 0.218 87 P C 1.283 178.573 177.300 -0.017 0.000 1.149 87 P CA 1.165 64.248 63.100 -0.027 0.000 0.817 87 P CB -0.030 31.663 31.700 -0.011 0.000 0.785 88 I N -0.815 119.758 120.570 0.004 0.000 2.202 88 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 88 I C 2.743 178.921 176.117 0.101 0.000 1.091 88 I CA 1.551 62.893 61.300 0.071 0.000 1.368 88 I CB -1.165 36.831 38.000 -0.007 0.000 1.058 88 I HN 0.027 nan 8.210 nan 0.000 0.410 89 H N 0.531 119.542 119.070 -0.099 0.000 2.457 89 H HA -0.108 4.448 4.556 -0.000 0.000 0.294 89 H C 2.069 177.317 175.328 -0.134 0.000 1.064 89 H CA 0.897 56.861 56.048 -0.140 0.000 1.330 89 H CB 0.292 29.952 29.762 -0.171 0.000 1.395 89 H HN 0.237 nan 8.280 nan 0.000 0.541 90 K N 0.244 120.633 120.400 -0.018 0.000 2.103 90 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 90 K C 2.092 178.603 176.600 -0.148 0.000 1.052 90 K CA 1.286 57.517 56.287 -0.093 0.000 0.945 90 K CB 0.093 32.545 32.500 -0.080 0.000 0.722 90 K HN 0.364 nan 8.250 nan 0.000 0.443 91 E N -0.019 120.056 120.200 -0.209 0.000 2.152 91 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 91 E C -0.297 175.866 176.600 -0.728 0.000 0.983 91 E CA 0.756 56.862 56.400 -0.490 0.000 0.818 91 E CB 0.258 29.554 29.700 -0.674 0.000 0.758 91 E HN 0.145 nan 8.360 nan 0.000 0.467 92 F N 0.598 120.434 119.950 -0.190 0.000 2.471 92 F HA 0.308 4.835 4.527 -0.000 0.000 0.318 92 F C -1.907 173.584 175.800 -0.515 0.000 1.308 92 F CA -1.958 55.764 58.000 -0.465 0.000 1.162 92 F CB 1.643 40.216 39.000 -0.711 0.000 1.383 92 F HN -0.003 nan 8.300 nan 0.000 0.552 93 P HA -0.137 nan 4.420 nan 0.000 0.230 93 P C 1.369 178.672 177.300 0.004 0.000 1.158 93 P CA 1.075 64.119 63.100 -0.093 0.000 0.769 93 P CB -0.061 31.600 31.700 -0.066 0.000 0.807 94 W N -0.319 121.048 121.300 0.111 0.000 2.678 94 W HA 0.184 4.844 4.660 -0.000 0.000 0.256 94 W C 0.710 177.308 176.519 0.132 0.000 1.280 94 W CA -0.517 56.885 57.345 0.094 0.000 1.345 94 W CB -1.226 28.270 29.460 0.060 0.000 1.118 94 W HN -0.151 nan 8.180 nan 0.000 0.629 95 I N 3.784 124.238 120.570 -0.192 0.000 2.575 95 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 95 I C 1.143 177.315 176.117 0.091 0.000 1.085 95 I CA -0.067 61.185 61.300 -0.081 0.000 1.403 95 I CB 1.121 38.811 38.000 -0.517 0.000 1.409 95 I HN -0.111 nan 8.210 nan 0.000 0.557 96 S N 4.209 119.978 115.700 0.115 0.000 2.600 96 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 96 S C 0.967 175.473 174.600 -0.156 0.000 1.325 96 S CA -0.420 57.797 58.200 0.028 0.000 1.002 96 S CB 1.578 64.772 63.200 -0.010 0.000 0.921 96 S HN 0.721 nan 8.310 nan 0.000 0.554 97 S N 1.499 117.081 115.700 -0.198 0.000 2.368 97 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 97 S C 2.131 176.225 174.600 -0.843 0.000 1.029 97 S CA 1.183 59.032 58.200 -0.585 0.000 0.988 97 S CB -1.155 61.811 63.200 -0.390 0.000 0.838 97 S HN 0.942 nan 8.310 nan 0.000 0.462 98 G N 1.684 110.268 108.800 -0.360 0.000 2.418 98 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 98 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 98 G C 1.036 175.918 174.900 -0.030 0.000 1.158 98 G CA 1.048 46.064 45.100 -0.141 0.000 0.771 98 G HN 0.368 nan 8.290 nan 0.000 0.545 99 D N -0.030 120.378 120.400 0.013 0.000 2.123 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 99 D C 2.364 178.749 176.300 0.141 0.000 0.992 99 D CA 0.551 54.733 54.000 0.303 0.000 0.833 99 D CB -0.321 40.729 40.800 0.417 0.000 0.954 99 D HN 0.233 nan 8.370 nan 0.000 0.455 100 L N -0.183 120.921 121.223 -0.198 0.000 2.027 100 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 100 L C 2.109 178.913 176.870 -0.110 0.000 1.074 100 L CA 1.515 56.164 54.840 -0.317 0.000 0.745 100 L CB -0.739 40.942 42.059 -0.629 0.000 0.898 100 L HN 0.033 nan 8.230 nan 0.000 0.433 101 F N -0.589 119.347 119.950 -0.023 0.000 2.146 101 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 101 F C 2.705 178.532 175.800 0.046 0.000 1.096 101 F CA 0.821 58.824 58.000 0.005 0.000 1.275 101 F CB -0.759 38.263 39.000 0.037 0.000 1.008 101 F HN 0.298 nan 8.300 nan 0.000 0.480 102 S N 0.727 116.599 115.700 0.287 0.000 2.368 102 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 102 S C 1.840 176.554 174.600 0.189 0.000 1.029 102 S CA 0.879 59.255 58.200 0.293 0.000 0.988 102 S CB -0.923 62.520 63.200 0.404 0.000 0.838 102 S HN 0.299 nan 8.310 nan 0.000 0.462 103 L N 2.855 124.058 121.223 -0.034 0.000 2.131 103 L HA 0.206 4.546 4.340 -0.000 0.000 0.210 103 L C 2.378 179.095 176.870 -0.255 0.000 1.092 103 L CA 1.717 56.246 54.840 -0.518 0.000 0.759 103 L CB -1.369 40.149 42.059 -0.902 0.000 0.903 103 L HN 0.399 nan 8.230 nan 0.000 0.435 104 G N -0.963 107.768 108.800 -0.115 0.000 2.440 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 104 G C 1.496 176.401 174.900 0.009 0.000 1.154 104 G CA 0.614 45.670 45.100 -0.073 0.000 0.767 104 G HN 0.578 nan 8.290 nan 0.000 0.552 105 G N 0.303 109.187 108.800 0.141 0.000 2.404 105 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.215 105 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.215 105 G C 1.786 176.872 174.900 0.310 0.000 1.174 105 G CA 1.098 46.383 45.100 0.309 0.000 0.780 105 G HN 0.301 nan 8.290 nan 0.000 0.537 106 V N 1.230 121.326 119.914 0.302 0.000 2.282 106 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 106 V C 3.192 179.359 176.094 0.122 0.000 1.057 106 V CA 2.495 64.952 62.300 0.262 0.000 1.032 106 V CB -1.041 30.933 31.823 0.251 0.000 0.645 106 V HN 0.404 nan 8.190 nan 0.000 0.447 107 T N 0.316 114.844 114.554 -0.043 0.000 2.684 107 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 107 T C 2.052 176.633 174.700 -0.199 0.000 1.036 107 T CA 1.724 63.634 62.100 -0.316 0.000 1.148 107 T CB -0.508 67.949 68.868 -0.686 0.000 0.863 107 T HN 0.590 nan 8.240 nan 0.000 0.436 108 A N 1.004 123.752 122.820 -0.120 0.000 1.877 108 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 108 A C 2.617 180.156 177.584 -0.074 0.000 1.186 108 A CA 1.496 53.485 52.037 -0.080 0.000 0.620 108 A CB -1.101 17.886 19.000 -0.021 0.000 0.822 108 A HN 0.347 nan 8.150 nan 0.000 0.443 109 V N 0.111 119.963 119.914 -0.103 0.000 2.255 109 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 109 V C 2.691 178.638 176.094 -0.245 0.000 1.051 109 V CA 2.360 64.500 62.300 -0.266 0.000 1.018 109 V CB -0.978 30.574 31.823 -0.451 0.000 0.641 109 V HN 0.647 nan 8.190 nan 0.000 0.445 110 Q N -0.693 119.044 119.800 -0.105 0.000 2.084 110 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 110 Q C 2.269 178.280 176.000 0.017 0.000 0.978 110 Q CA 1.265 57.058 55.803 -0.017 0.000 0.844 110 Q CB -0.199 28.643 28.738 0.173 0.000 0.898 110 Q HN 0.587 nan 8.270 nan 0.000 0.426 111 E N 0.240 120.443 120.200 0.004 0.000 2.347 111 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 111 E C 1.289 177.887 176.600 -0.003 0.000 1.008 111 E CA 0.756 57.154 56.400 -0.003 0.000 0.852 111 E CB 0.065 29.720 29.700 -0.074 0.000 0.783 111 E HN 0.445 nan 8.360 nan 0.000 0.505 112 M N 0.008 119.602 119.600 -0.010 0.000 2.571 112 M HA 0.058 4.538 4.480 -0.000 0.000 0.235 112 M C -0.309 176.029 176.300 0.063 0.000 1.216 112 M CA 0.221 55.538 55.300 0.029 0.000 0.979 112 M CB 0.105 32.733 32.600 0.047 0.000 1.616 112 M HN -0.084 nan 8.290 nan 0.000 0.469 113 Q N -1.070 118.756 119.800 0.043 0.000 2.493 113 Q HA -0.130 4.210 4.340 -0.000 0.000 0.260 113 Q C 0.474 176.538 176.000 0.107 0.000 0.905 113 Q CA 0.322 56.179 55.803 0.090 0.000 1.140 113 Q CB -2.184 26.630 28.738 0.127 0.000 1.435 113 Q HN 0.754 nan 8.270 nan 0.000 0.581 114 G N 1.064 109.771 108.800 -0.155 0.000 2.588 114 G HA2 0.505 4.465 3.960 -0.000 0.000 0.278 114 G HA3 0.505 4.465 3.960 -0.000 0.000 0.278 114 G C -2.146 172.391 174.900 -0.605 0.000 1.307 114 G CA -0.773 43.885 45.100 -0.738 0.000 1.016 114 G HN 0.047 nan 8.290 nan 0.000 0.503 115 P HA 0.155 nan 4.420 nan 0.000 0.272 115 P C -0.557 176.610 177.300 -0.221 0.000 1.230 115 P CA -0.387 62.488 63.100 -0.376 0.000 0.788 115 P CB 0.685 32.116 31.700 -0.449 0.000 0.949 116 K N 1.908 122.269 120.400 -0.065 0.000 2.448 116 K HA 0.240 4.560 4.320 -0.000 0.000 0.278 116 K C 0.254 176.847 176.600 -0.011 0.000 1.009 116 K CA 0.210 56.488 56.287 -0.016 0.000 0.995 116 K CB -0.061 32.442 32.500 0.005 0.000 0.917 116 K HN 0.472 nan 8.250 nan 0.000 0.481 117 I N 5.372 125.972 120.570 0.050 0.000 2.448 117 I HA 0.191 4.361 4.170 -0.000 0.000 0.281 117 I C -2.272 173.925 176.117 0.132 0.000 1.027 117 I CA -2.437 58.923 61.300 0.099 0.000 1.111 117 I CB 1.807 39.927 38.000 0.199 0.000 1.236 117 I HN 0.169 nan 8.210 nan 0.000 0.452 118 P HA -0.005 nan 4.420 nan 0.000 0.268 118 P C -1.257 176.115 177.300 0.119 0.000 1.205 118 P CA 0.165 63.282 63.100 0.027 0.000 0.771 118 P CB 0.466 32.123 31.700 -0.072 0.000 0.858 119 W N 3.922 125.165 121.300 -0.096 0.000 2.998 119 W HA 0.462 5.122 4.660 -0.000 0.000 0.335 119 W C -1.058 175.355 176.519 -0.176 0.000 1.110 119 W CA -0.609 56.714 57.345 -0.036 0.000 1.230 119 W CB 1.698 31.285 29.460 0.213 0.000 1.405 119 W HN 0.209 nan 8.180 nan 0.000 0.493 120 R N 4.496 124.363 120.500 -1.055 0.000 2.562 120 R HA 0.580 4.920 4.340 -0.000 0.000 0.298 120 R C 0.005 175.372 176.300 -1.556 0.000 0.961 120 R CA -0.735 54.676 56.100 -1.148 0.000 0.881 120 R CB 1.245 30.909 30.300 -1.059 0.000 1.159 120 R HN 0.667 nan 8.270 nan 0.000 0.450 121 C N -0.415 118.185 119.300 -1.168 0.000 2.411 121 C HA 0.873 5.333 4.460 -0.000 0.000 0.358 121 C C 1.375 176.232 174.990 -0.222 0.000 1.349 121 C CA 0.556 59.091 59.018 -0.805 0.000 2.326 121 C CB 0.436 27.837 27.740 -0.565 0.000 2.166 121 C HN 1.051 nan 8.230 nan 0.000 0.609 122 G N 0.446 109.225 108.800 -0.035 0.000 2.175 122 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.182 122 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.182 122 G C 0.007 174.875 174.900 -0.053 0.000 1.003 122 G CA -0.172 44.949 45.100 0.036 0.000 0.666 122 G HN 0.994 nan 8.290 nan 0.000 0.506 123 R N -0.203 120.216 120.500 -0.136 0.000 2.679 123 R HA 0.445 4.785 4.340 -0.000 0.000 0.268 123 R C -0.060 175.919 176.300 -0.535 0.000 1.044 123 R CA 0.268 56.103 56.100 -0.441 0.000 1.105 123 R CB 1.011 31.153 30.300 -0.263 0.000 0.989 123 R HN 0.110 nan 8.270 nan 0.000 0.447 124 V N 2.650 121.937 119.914 -1.046 0.000 2.588 124 V HA 0.093 4.213 4.120 -0.000 0.000 0.304 124 V C -0.593 175.259 176.094 -0.404 0.000 1.042 124 V CA -1.042 60.950 62.300 -0.514 0.000 0.877 124 V CB 1.955 33.620 31.823 -0.265 0.000 0.996 124 V HN 0.674 nan 8.190 nan 0.000 0.425 125 D N 3.234 123.546 120.400 -0.147 0.000 2.493 125 D HA 0.291 4.931 4.640 -0.000 0.000 0.240 125 D C 0.579 176.908 176.300 0.049 0.000 1.142 125 D CA 0.531 54.512 54.000 -0.031 0.000 0.872 125 D CB 1.002 41.819 40.800 0.028 0.000 1.173 125 D HN 0.798 nan 8.370 nan 0.000 0.467 126 T N -0.523 114.105 114.554 0.124 0.000 2.940 126 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 126 T C -2.630 172.228 174.700 0.263 0.000 1.033 126 T CA -2.112 60.096 62.100 0.179 0.000 1.033 126 T CB 1.863 70.839 68.868 0.180 0.000 1.079 126 T HN -0.053 nan 8.240 nan 0.000 0.496 127 P HA 0.269 nan 4.420 nan 0.000 0.274 127 P C 0.770 177.970 177.300 -0.167 0.000 1.256 127 P CA -0.506 62.649 63.100 0.091 0.000 0.795 127 P CB 0.510 32.225 31.700 0.026 0.000 1.038 128 E N 0.752 120.530 120.200 -0.704 0.000 2.153 128 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 128 E C 1.126 177.412 176.600 -0.524 0.000 0.988 128 E CA 1.364 56.944 56.400 -1.367 0.000 0.811 128 E CB -0.253 28.676 29.700 -1.286 0.000 0.746 128 E HN 0.474 nan 8.360 nan 0.000 0.466 129 D N -0.249 119.988 120.400 -0.271 0.000 2.378 129 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 129 D C 1.579 177.845 176.300 -0.058 0.000 0.980 129 D CA 1.423 55.343 54.000 -0.134 0.000 0.907 129 D CB -0.404 40.346 40.800 -0.084 0.000 0.899 129 D HN 0.254 nan 8.370 nan 0.000 0.527 130 T N -3.413 111.126 114.554 -0.025 0.000 3.107 130 T HA 0.060 4.409 4.350 -0.000 0.000 0.249 130 T C 0.737 175.493 174.700 0.094 0.000 1.096 130 T CA -0.321 61.819 62.100 0.066 0.000 1.012 130 T CB -0.651 68.297 68.868 0.133 0.000 0.977 130 T HN -0.092 nan 8.240 nan 0.000 0.527 131 T N 5.786 120.374 114.554 0.057 0.000 2.867 131 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 131 T C -2.328 172.414 174.700 0.070 0.000 0.989 131 T CA -0.803 61.361 62.100 0.106 0.000 1.159 131 T CB 0.767 69.685 68.868 0.083 0.000 0.928 131 T HN 0.323 nan 8.240 nan 0.000 0.538 132 P HA 0.223 nan 4.420 nan 0.000 0.275 132 P C -0.420 176.899 177.300 0.032 0.000 1.228 132 P CA -0.580 62.556 63.100 0.060 0.000 0.786 132 P CB 0.692 32.439 31.700 0.079 0.000 0.927 133 D N 1.554 121.962 120.400 0.014 0.000 2.390 133 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 133 D C 0.570 176.873 176.300 0.005 0.000 1.189 133 D CA 0.529 54.529 54.000 0.000 0.000 0.887 133 D CB 0.091 40.889 40.800 -0.004 0.000 1.198 133 D HN 0.285 nan 8.370 nan 0.000 0.444 134 N N -0.145 118.552 118.700 -0.004 0.000 2.416 134 N HA 0.337 5.077 4.740 -0.000 0.000 0.246 134 N C 1.267 176.784 175.510 0.012 0.000 1.260 134 N CA 0.761 53.811 53.050 0.000 0.000 0.897 134 N CB 0.679 39.162 38.487 -0.007 0.000 1.110 134 N HN 0.604 nan 8.380 nan 0.000 0.439 135 G N 0.125 108.936 108.800 0.019 0.000 2.163 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.213 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.213 135 G C 0.813 175.757 174.900 0.073 0.000 0.991 135 G CA -0.109 45.017 45.100 0.043 0.000 0.653 135 G HN 0.559 nan 8.290 nan 0.000 0.518 136 R N -0.642 119.891 120.500 0.054 0.000 2.300 136 R HA 0.395 4.735 4.340 -0.000 0.000 0.199 136 R C 1.088 177.495 176.300 0.179 0.000 0.920 136 R CA 0.086 56.240 56.100 0.090 0.000 1.046 136 R CB 0.202 30.522 30.300 0.034 0.000 0.984 136 R HN 0.403 nan 8.270 nan 0.000 0.493 137 L N 2.051 123.302 121.223 0.046 0.000 2.399 137 L HA 0.369 4.709 4.340 -0.000 0.000 0.265 137 L C -2.007 174.808 176.870 -0.093 0.000 1.089 137 L CA -2.290 52.498 54.840 -0.087 0.000 0.802 137 L CB 0.731 42.525 42.059 -0.441 0.000 1.180 137 L HN -0.135 nan 8.230 nan 0.000 0.454 138 P HA 0.166 nan 4.420 nan 0.000 0.281 138 P C -1.465 175.801 177.300 -0.057 0.000 1.249 138 P CA -0.593 62.197 63.100 -0.516 0.000 0.810 138 P CB 0.819 31.923 31.700 -0.993 0.000 1.008 139 D N 0.734 121.165 120.400 0.052 0.000 2.341 139 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 139 D C 0.964 177.266 176.300 0.003 0.000 1.106 139 D CA -0.220 53.774 54.000 -0.011 0.000 0.905 139 D CB 0.997 41.688 40.800 -0.182 0.000 1.202 139 D HN 0.351 nan 8.370 nan 0.000 0.426 140 A N 1.432 124.280 122.820 0.047 0.000 2.220 140 A HA -0.043 4.277 4.320 -0.000 0.000 0.211 140 A C 1.025 178.628 177.584 0.032 0.000 1.176 140 A CA 0.057 52.109 52.037 0.025 0.000 0.834 140 A CB 0.095 19.017 19.000 -0.130 0.000 0.868 140 A HN 0.501 nan 8.150 nan 0.000 0.488 141 D N -0.329 120.101 120.400 0.051 0.000 2.325 141 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 141 D C 0.324 176.636 176.300 0.020 0.000 1.096 141 D CA 0.156 54.209 54.000 0.088 0.000 0.844 141 D CB 0.163 41.029 40.800 0.110 0.000 0.925 141 D HN 0.118 nan 8.370 nan 0.000 0.513 142 K N 0.629 121.002 120.400 -0.044 0.000 2.393 142 K HA 0.336 4.656 4.320 -0.000 0.000 0.241 142 K C 0.201 176.881 176.600 0.133 0.000 1.055 142 K CA -0.564 55.690 56.287 -0.055 0.000 0.951 142 K CB 0.833 33.055 32.500 -0.464 0.000 1.285 142 K HN 0.121 nan 8.250 nan 0.000 0.500 143 D N -1.650 118.870 120.400 0.201 0.000 2.569 143 D HA 0.344 4.984 4.640 -0.000 0.000 0.266 143 D C 0.704 177.190 176.300 0.309 0.000 1.164 143 D CA -0.617 53.527 54.000 0.239 0.000 1.071 143 D CB 0.389 41.307 40.800 0.196 0.000 1.183 143 D HN 0.327 nan 8.370 nan 0.000 0.613 144 A N -0.322 122.667 122.820 0.282 0.000 1.933 144 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 144 A C 1.755 179.533 177.584 0.323 0.000 1.175 144 A CA 2.164 54.418 52.037 0.362 0.000 0.628 144 A CB -1.114 18.079 19.000 0.321 0.000 0.814 144 A HN 0.733 nan 8.150 nan 0.000 0.444 145 D N -1.992 118.547 120.400 0.232 0.000 2.117 145 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 145 D C 1.694 178.139 176.300 0.241 0.000 0.987 145 D CA 1.547 55.660 54.000 0.189 0.000 0.829 145 D CB -0.258 40.631 40.800 0.149 0.000 0.961 145 D HN 0.534 nan 8.370 nan 0.000 0.460 146 Y N 0.444 120.855 120.300 0.185 0.000 2.097 146 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 146 Y C 2.120 178.187 175.900 0.279 0.000 1.152 146 Y CA 1.631 59.851 58.100 0.200 0.000 1.136 146 Y CB -0.577 37.983 38.460 0.167 0.000 0.975 146 Y HN -0.084 nan 8.280 nan 0.000 0.498 147 V N 1.139 121.249 119.914 0.326 0.000 2.287 147 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 147 V C 2.563 178.919 176.094 0.435 0.000 1.053 147 V CA 2.379 64.899 62.300 0.367 0.000 1.027 147 V CB -0.817 31.267 31.823 0.434 0.000 0.646 147 V HN 0.398 nan 8.190 nan 0.000 0.447 148 R N -0.254 120.485 120.500 0.399 0.000 2.083 148 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 148 R C 2.384 178.821 176.300 0.230 0.000 1.137 148 R CA 2.241 58.547 56.100 0.343 0.000 0.951 148 R CB -0.543 29.872 30.300 0.191 0.000 0.851 148 R HN 0.530 nan 8.270 nan 0.000 0.434 149 T N 0.705 115.340 114.554 0.135 0.000 2.708 149 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 149 T C 1.327 176.031 174.700 0.006 0.000 1.037 149 T CA 1.489 63.624 62.100 0.059 0.000 1.146 149 T CB -0.412 68.478 68.868 0.037 0.000 0.865 149 T HN 0.292 nan 8.240 nan 0.000 0.435 150 F N 1.197 121.020 119.950 -0.212 0.000 2.065 150 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 150 F C 1.712 177.408 175.800 -0.173 0.000 1.112 150 F CA 1.421 59.230 58.000 -0.317 0.000 1.212 150 F CB -0.567 38.082 39.000 -0.585 0.000 0.975 150 F HN 0.131 nan 8.300 nan 0.000 0.476 151 F N 0.610 120.619 119.950 0.099 0.000 2.502 151 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 151 F C 2.364 178.159 175.800 -0.008 0.000 1.111 151 F CA 0.971 59.018 58.000 0.077 0.000 1.445 151 F CB -0.561 38.567 39.000 0.214 0.000 1.081 151 F HN 0.083 nan 8.300 nan 0.000 0.558 152 Q N -0.167 119.701 119.800 0.113 0.000 2.181 152 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 152 Q C 2.262 178.229 176.000 -0.055 0.000 0.980 152 Q CA 1.178 57.009 55.803 0.047 0.000 0.862 152 Q CB -0.264 28.496 28.738 0.037 0.000 0.905 152 Q HN 0.357 nan 8.270 nan 0.000 0.429 153 R N 0.582 120.980 120.500 -0.170 0.000 2.189 153 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 153 R C 1.349 177.504 176.300 -0.241 0.000 1.092 153 R CA 0.696 56.638 56.100 -0.265 0.000 0.989 153 R CB 0.088 30.185 30.300 -0.339 0.000 0.876 153 R HN 0.269 nan 8.270 nan 0.000 0.457 154 L N 0.550 121.751 121.223 -0.036 0.000 2.611 154 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 154 L C 0.268 177.371 176.870 0.388 0.000 1.137 154 L CA -0.136 54.885 54.840 0.301 0.000 0.901 154 L CB -0.205 42.072 42.059 0.363 0.000 1.098 154 L HN 0.234 nan 8.230 nan 0.000 0.456 155 N N 0.762 119.585 118.700 0.205 0.000 2.735 155 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 155 N C -0.415 175.200 175.510 0.174 0.000 1.083 155 N CA 0.727 53.886 53.050 0.181 0.000 0.703 155 N CB -0.414 38.229 38.487 0.259 0.000 1.005 155 N HN 0.094 nan 8.380 nan 0.000 0.550 156 M N 0.662 120.383 119.600 0.203 0.000 2.268 156 M HA 0.325 4.805 4.480 -0.000 0.000 0.344 156 M C 0.749 177.131 176.300 0.137 0.000 1.106 156 M CA -0.657 54.743 55.300 0.166 0.000 1.010 156 M CB 1.301 34.026 32.600 0.207 0.000 1.649 156 M HN 0.338 nan 8.290 nan 0.000 0.443 157 N N 1.145 119.899 118.700 0.091 0.000 2.538 157 N HA 0.256 4.996 4.740 -0.000 0.000 0.292 157 N C 0.109 175.684 175.510 0.108 0.000 1.262 157 N CA -0.392 52.713 53.050 0.092 0.000 0.976 157 N CB 0.402 38.929 38.487 0.066 0.000 1.161 157 N HN 0.346 nan 8.380 nan 0.000 0.598 158 D N -0.530 119.949 120.400 0.132 0.000 2.117 158 D HA -0.075 4.564 4.640 -0.000 0.000 0.197 158 D C 1.728 178.136 176.300 0.179 0.000 0.987 158 D CA 1.364 55.508 54.000 0.241 0.000 0.829 158 D CB -0.072 40.822 40.800 0.158 0.000 0.961 158 D HN 0.486 nan 8.370 nan 0.000 0.460 159 R N 0.485 121.050 120.500 0.109 0.000 2.075 159 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 159 R C 2.210 178.588 176.300 0.130 0.000 1.126 159 R CA 0.948 57.115 56.100 0.112 0.000 0.963 159 R CB -0.140 30.216 30.300 0.093 0.000 0.858 159 R HN 0.325 nan 8.270 nan 0.000 0.435 160 E N 0.210 120.446 120.200 0.060 0.000 2.072 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 160 E C 2.063 178.592 176.600 -0.119 0.000 0.985 160 E CA 1.263 57.660 56.400 -0.006 0.000 0.801 160 E CB 0.005 29.697 29.700 -0.014 0.000 0.750 160 E HN 0.067 nan 8.360 nan 0.000 0.452 161 V N 0.881 120.677 119.914 -0.198 0.000 2.295 161 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 161 V C 2.316 178.214 176.094 -0.326 0.000 1.049 161 V CA 1.406 63.416 62.300 -0.483 0.000 1.024 161 V CB -0.356 31.216 31.823 -0.418 0.000 0.648 161 V HN 0.142 nan 8.190 nan 0.000 0.447 162 V N 0.210 120.054 119.914 -0.117 0.000 2.343 162 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 162 V C 2.683 178.927 176.094 0.249 0.000 1.051 162 V CA 1.950 64.267 62.300 0.028 0.000 1.036 162 V CB -1.128 30.755 31.823 0.100 0.000 0.654 162 V HN 0.558 nan 8.190 nan 0.000 0.451 163 A N -0.136 122.877 122.820 0.322 0.000 1.877 163 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 163 A C 2.217 180.019 177.584 0.362 0.000 1.186 163 A CA 1.845 54.114 52.037 0.387 0.000 0.620 163 A CB -0.591 18.552 19.000 0.238 0.000 0.822 163 A HN 0.491 nan 8.150 nan 0.000 0.443 164 L N -1.875 119.372 121.223 0.039 0.000 2.079 164 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 164 L C 2.721 179.478 176.870 -0.188 0.000 1.081 164 L CA 1.644 56.452 54.840 -0.053 0.000 0.752 164 L CB -0.378 41.498 42.059 -0.306 0.000 0.896 164 L HN 0.401 nan 8.230 nan 0.000 0.433 165 M N 0.029 119.390 119.600 -0.399 0.000 2.358 165 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 165 M C 1.987 177.519 176.300 -1.279 0.000 1.064 165 M CA 1.337 56.153 55.300 -0.807 0.000 1.093 165 M CB -0.645 31.567 32.600 -0.647 0.000 1.401 165 M HN 0.179 nan 8.290 nan 0.000 0.440 166 G N -0.789 107.488 108.800 -0.871 0.000 2.479 166 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 166 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 166 G C 1.506 175.904 174.900 -0.838 0.000 1.115 166 G CA 0.830 45.308 45.100 -1.036 0.000 0.757 166 G HN 0.622 nan 8.290 nan 0.000 0.560 167 A N 0.033 122.491 122.820 -0.603 0.000 2.125 167 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 167 A C 1.874 179.185 177.584 -0.454 0.000 1.156 167 A CA 1.469 53.199 52.037 -0.512 0.000 0.671 167 A CB -0.680 18.201 19.000 -0.198 0.000 0.794 167 A HN 0.628 nan 8.150 nan 0.000 0.459 168 H N -0.885 117.719 119.070 -0.777 0.000 2.421 168 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 168 H C 2.366 177.364 175.328 -0.550 0.000 1.087 168 H CA 0.559 56.059 56.048 -0.914 0.000 1.330 168 H CB 0.098 29.010 29.762 -1.418 0.000 1.388 168 H HN 0.583 nan 8.280 nan 0.000 0.526 169 A N 0.828 123.483 122.820 -0.276 0.000 2.178 169 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 169 A C 2.233 179.765 177.584 -0.087 0.000 1.157 169 A CA 0.695 52.668 52.037 -0.108 0.000 0.689 169 A CB -0.598 18.307 19.000 -0.157 0.000 0.787 169 A HN 0.324 nan 8.150 nan 0.000 0.465 170 L N -1.540 119.608 121.223 -0.124 0.000 2.131 170 L HA -0.010 4.329 4.340 -0.000 0.000 0.210 170 L C 1.779 178.686 176.870 0.062 0.000 1.092 170 L CA 0.997 55.809 54.840 -0.046 0.000 0.759 170 L CB -0.432 41.602 42.059 -0.041 0.000 0.903 170 L HN 0.542 nan 8.230 nan 0.000 0.435 171 G N -0.923 107.979 108.800 0.170 0.000 3.137 171 G HA2 0.487 4.447 3.960 -0.000 0.000 0.196 171 G HA3 0.487 4.447 3.960 -0.000 0.000 0.196 171 G C -1.327 173.720 174.900 0.245 0.000 1.135 171 G CA -0.241 44.983 45.100 0.207 0.000 0.803 171 G HN 0.096 nan 8.290 nan 0.000 0.619 172 K N -1.053 119.419 120.400 0.120 0.000 2.555 172 K HA 0.635 4.955 4.320 -0.000 0.000 0.279 172 K C -1.077 175.263 176.600 -0.434 0.000 0.986 172 K CA -0.601 55.518 56.287 -0.279 0.000 0.880 172 K CB 1.649 33.967 32.500 -0.304 0.000 1.474 172 K HN 0.730 nan 8.250 nan 0.000 0.433 173 T N -0.636 113.528 114.554 -0.651 0.000 2.907 173 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 173 T C -0.795 173.657 174.700 -0.415 0.000 1.004 173 T CA -0.541 61.334 62.100 -0.374 0.000 1.063 173 T CB 0.561 69.254 68.868 -0.292 0.000 0.992 173 T HN 0.642 nan 8.240 nan 0.000 0.483 174 H N 1.761 120.834 119.070 0.005 0.000 2.589 174 H HA 0.437 4.993 4.556 -0.000 0.000 0.335 174 H C 0.626 175.970 175.328 0.026 0.000 1.019 174 H CA -0.968 55.090 56.048 0.016 0.000 1.213 174 H CB 1.561 31.339 29.762 0.027 0.000 1.472 174 H HN 0.463 nan 8.280 nan 0.000 0.508 175 L N 2.257 123.538 121.223 0.097 0.000 2.042 175 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 175 L C 1.485 178.381 176.870 0.043 0.000 1.076 175 L CA 1.831 56.694 54.840 0.039 0.000 0.749 175 L CB -0.165 41.897 42.059 0.005 0.000 0.893 175 L HN 0.553 nan 8.230 nan 0.000 0.432 176 K N -0.783 119.655 120.400 0.063 0.000 2.211 176 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 176 K C 1.967 178.599 176.600 0.054 0.000 1.050 176 K CA 1.244 57.558 56.287 0.045 0.000 0.945 176 K CB -0.393 32.131 32.500 0.040 0.000 0.732 176 K HN 0.318 nan 8.250 nan 0.000 0.451 177 R N 0.043 120.596 120.500 0.089 0.000 2.087 177 R HA 0.115 4.454 4.340 -0.000 0.000 0.216 177 R C 1.718 178.090 176.300 0.120 0.000 1.114 177 R CA 1.433 57.590 56.100 0.094 0.000 1.002 177 R CB 0.085 30.448 30.300 0.105 0.000 0.903 177 R HN 0.396 nan 8.270 nan 0.000 0.445 178 S N -2.066 113.724 115.700 0.150 0.000 2.687 178 S HA 0.239 4.709 4.470 -0.000 0.000 0.247 178 S C 1.134 175.810 174.600 0.126 0.000 1.050 178 S CA 0.231 58.552 58.200 0.202 0.000 1.063 178 S CB 1.577 64.968 63.200 0.318 0.000 1.039 178 S HN 0.447 nan 8.310 nan 0.000 0.580 179 G N 0.370 109.164 108.800 -0.009 0.000 2.141 179 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 179 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 179 G C -0.307 174.248 174.900 -0.574 0.000 0.982 179 G CA 0.297 45.245 45.100 -0.255 0.000 0.662 179 G HN 0.569 nan 8.290 nan 0.000 0.527 180 Y N -0.548 119.756 120.300 0.006 0.000 2.499 180 Y HA 0.712 5.262 4.550 -0.000 0.000 0.347 180 Y C 0.045 175.906 175.900 -0.065 0.000 0.987 180 Y CA -1.203 56.881 58.100 -0.028 0.000 1.044 180 Y CB 2.270 40.712 38.460 -0.030 0.000 1.245 180 Y HN 0.147 nan 8.280 nan 0.000 0.461 181 E N 0.999 121.230 120.200 0.053 0.000 2.263 181 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 181 E C -0.618 175.938 176.600 -0.074 0.000 0.884 181 E CA -0.337 56.041 56.400 -0.036 0.000 0.766 181 E CB 1.782 31.468 29.700 -0.024 0.000 1.196 181 E HN 0.926 nan 8.360 nan 0.000 0.416 182 G N 3.611 112.316 108.800 -0.157 0.000 2.334 182 G HA2 0.115 4.074 3.960 -0.000 0.000 0.566 182 G HA3 0.115 4.074 3.960 -0.000 0.000 0.566 182 G C -3.043 171.721 174.900 -0.227 0.000 1.413 182 G CA -0.580 44.443 45.100 -0.129 0.000 0.993 182 G HN 0.466 nan 8.290 nan 0.000 0.642 183 P HA 0.394 nan 4.420 nan 0.000 0.278 183 P C 0.309 177.590 177.300 -0.032 0.000 1.238 183 P CA -0.344 62.705 63.100 -0.086 0.000 0.794 183 P CB 0.724 32.442 31.700 0.029 0.000 0.955 184 F N 0.855 120.806 119.950 0.003 0.000 2.512 184 F HA 0.203 4.730 4.527 -0.000 0.000 0.296 184 F C 1.774 177.543 175.800 -0.053 0.000 1.110 184 F CA 1.127 59.146 58.000 0.032 0.000 1.446 184 F CB 0.232 39.244 39.000 0.020 0.000 1.092 184 F HN 0.447 nan 8.300 nan 0.000 0.554 185 G N -1.613 107.163 108.800 -0.041 0.000 2.749 185 G HA2 0.507 4.467 3.960 -0.000 0.000 0.300 185 G HA3 0.507 4.467 3.960 -0.000 0.000 0.300 185 G C -0.055 174.498 174.900 -0.578 0.000 1.352 185 G CA -0.053 44.763 45.100 -0.472 0.000 0.789 185 G HN -0.055 nan 8.290 nan 0.000 0.509 186 A N -1.083 121.392 122.820 -0.574 0.000 1.997 186 A HA 0.598 4.918 4.320 -0.000 0.000 0.212 186 A C 1.730 179.277 177.584 -0.061 0.000 1.178 186 A CA 1.654 53.586 52.037 -0.175 0.000 0.698 186 A CB -0.200 18.785 19.000 -0.025 0.000 0.842 186 A HN 1.735 nan 8.150 nan 0.000 0.458 187 A N 1.352 124.124 122.820 -0.079 0.000 3.168 187 A HA 0.369 4.689 4.320 -0.000 0.000 0.260 187 A C -0.361 177.212 177.584 -0.018 0.000 1.598 187 A CA -0.698 51.322 52.037 -0.029 0.000 1.285 187 A CB -1.352 17.633 19.000 -0.026 0.000 1.149 187 A HN 0.621 nan 8.150 nan 0.000 0.630 188 N N 1.763 120.462 118.700 -0.002 0.000 2.359 188 N HA 0.015 4.755 4.740 -0.000 0.000 0.261 188 N C 0.118 175.641 175.510 0.022 0.000 1.267 188 N CA 0.093 53.154 53.050 0.018 0.000 0.864 188 N CB 0.085 38.588 38.487 0.026 0.000 1.063 188 N HN 0.520 nan 8.380 nan 0.000 0.474 189 N N -0.587 118.130 118.700 0.028 0.000 2.800 189 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 189 N C -1.665 173.866 175.510 0.035 0.000 1.078 189 N CA 0.711 53.778 53.050 0.030 0.000 0.804 189 N CB -0.849 37.652 38.487 0.023 0.000 1.135 189 N HN 0.258 nan 8.380 nan 0.000 0.565 190 V N 0.730 120.666 119.914 0.037 0.000 2.531 190 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 190 V C -0.085 176.052 176.094 0.071 0.000 1.034 190 V CA -0.926 61.414 62.300 0.066 0.000 0.865 190 V CB 1.633 33.494 31.823 0.063 0.000 0.995 190 V HN 0.156 nan 8.190 nan 0.000 0.424 191 F N 5.158 125.088 119.950 -0.034 0.000 2.444 191 F HA 0.582 5.109 4.527 -0.000 0.000 0.360 191 F C 0.726 176.584 175.800 0.097 0.000 1.106 191 F CA 0.516 58.465 58.000 -0.084 0.000 1.170 191 F CB 0.729 39.572 39.000 -0.263 0.000 1.113 191 F HN 0.738 nan 8.300 nan 0.000 0.521 192 T N 0.822 115.351 114.554 -0.042 0.000 2.778 192 T HA 0.248 4.598 4.350 -0.000 0.000 0.293 192 T C 0.024 174.822 174.700 0.163 0.000 1.144 192 T CA -0.725 61.501 62.100 0.211 0.000 1.010 192 T CB 1.287 70.210 68.868 0.092 0.000 1.325 192 T HN 0.640 nan 8.240 nan 0.000 0.515 193 N N -0.781 118.070 118.700 0.251 0.000 2.322 193 N HA 0.054 4.794 4.740 -0.000 0.000 0.216 193 N C 1.174 176.696 175.510 0.021 0.000 1.144 193 N CA -0.079 53.029 53.050 0.097 0.000 0.830 193 N CB -0.088 38.530 38.487 0.219 0.000 1.034 193 N HN 0.841 nan 8.380 nan 0.000 0.484 194 E N 0.211 120.387 120.200 -0.040 0.000 2.338 194 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 194 E C 1.342 177.886 176.600 -0.094 0.000 1.007 194 E CA 0.313 56.687 56.400 -0.042 0.000 0.849 194 E CB -0.378 29.286 29.700 -0.059 0.000 0.774 194 E HN 0.466 nan 8.360 nan 0.000 0.506 195 F N 1.300 120.989 119.950 -0.435 0.000 2.120 195 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 195 F C 1.471 176.966 175.800 -0.509 0.000 1.095 195 F CA 1.812 59.475 58.000 -0.562 0.000 1.249 195 F CB -0.217 38.240 39.000 -0.904 0.000 0.995 195 F HN -0.018 nan 8.300 nan 0.000 0.480 196 Y N -0.177 120.094 120.300 -0.049 0.000 2.184 196 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 196 Y C 2.368 178.219 175.900 -0.081 0.000 1.129 196 Y CA 1.233 59.274 58.100 -0.099 0.000 1.144 196 Y CB -0.861 37.575 38.460 -0.040 0.000 0.995 196 Y HN -0.001 nan 8.280 nan 0.000 0.513 197 L N 0.097 121.380 121.223 0.100 0.000 2.012 197 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 197 L C 2.011 178.930 176.870 0.082 0.000 1.073 197 L CA 1.391 56.278 54.840 0.078 0.000 0.748 197 L CB -0.561 41.540 42.059 0.070 0.000 0.891 197 L HN 0.286 nan 8.230 nan 0.000 0.431 198 N N -0.110 118.638 118.700 0.080 0.000 2.188 198 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 198 N C 1.946 177.690 175.510 0.390 0.000 1.018 198 N CA 1.074 54.258 53.050 0.224 0.000 0.858 198 N CB -0.354 38.291 38.487 0.263 0.000 0.989 198 N HN 0.263 nan 8.380 nan 0.000 0.426 199 L N 0.494 121.784 121.223 0.111 0.000 2.042 199 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 199 L C 2.045 179.007 176.870 0.152 0.000 1.076 199 L CA 1.010 55.847 54.840 -0.005 0.000 0.749 199 L CB -0.278 41.518 42.059 -0.439 0.000 0.893 199 L HN 0.145 nan 8.230 nan 0.000 0.432 200 L N -1.284 119.989 121.223 0.083 0.000 2.209 200 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 200 L C 1.633 178.564 176.870 0.102 0.000 1.094 200 L CA 1.200 56.078 54.840 0.064 0.000 0.790 200 L CB -0.274 41.805 42.059 0.033 0.000 0.932 200 L HN 0.342 nan 8.230 nan 0.000 0.447 201 N N -1.769 117.001 118.700 0.117 0.000 2.294 201 N HA 0.033 4.773 4.740 -0.000 0.000 0.186 201 N C 0.235 175.749 175.510 0.006 0.000 1.107 201 N CA -0.246 52.840 53.050 0.059 0.000 0.884 201 N CB 0.822 39.338 38.487 0.048 0.000 1.030 201 N HN 0.131 nan 8.380 nan 0.000 0.482 202 E N 1.143 121.330 120.200 -0.023 0.000 2.312 202 E HA 0.128 4.478 4.350 -0.000 0.000 0.259 202 E C -0.858 175.496 176.600 -0.410 0.000 1.122 202 E CA 0.099 56.296 56.400 -0.338 0.000 0.922 202 E CB 0.673 29.916 29.700 -0.761 0.000 1.109 202 E HN 0.053 nan 8.360 nan 0.000 0.442 203 D N 1.329 121.457 120.400 -0.455 0.000 2.412 203 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 203 D C -0.678 175.467 176.300 -0.259 0.000 1.093 203 D CA -0.157 53.708 54.000 -0.224 0.000 0.850 203 D CB 0.123 40.846 40.800 -0.129 0.000 1.046 203 D HN 0.146 nan 8.370 nan 0.000 0.507 204 W N 2.195 123.587 121.300 0.153 0.000 2.469 204 W HA 0.375 5.035 4.660 -0.000 0.000 0.320 204 W C 0.740 177.434 176.519 0.292 0.000 1.086 204 W CA -0.807 56.681 57.345 0.238 0.000 1.211 204 W CB 1.561 31.212 29.460 0.319 0.000 1.298 204 W HN -0.233 nan 8.180 nan 0.000 0.525 205 K N 2.739 123.420 120.400 0.468 0.000 2.378 205 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 205 K C -1.340 175.231 176.600 -0.048 0.000 0.931 205 K CA -1.297 55.121 56.287 0.219 0.000 0.794 205 K CB 2.127 34.674 32.500 0.079 0.000 1.181 205 K HN 0.460 nan 8.250 nan 0.000 0.425 206 L N 3.841 124.761 121.223 -0.505 0.000 2.342 206 L HA 0.216 4.556 4.340 -0.000 0.000 0.285 206 L C -0.255 176.333 176.870 -0.471 0.000 1.095 206 L CA 0.763 54.982 54.840 -1.035 0.000 0.843 206 L CB -0.009 41.201 42.059 -1.415 0.000 1.201 206 L HN 0.507 nan 8.230 nan 0.000 0.445 207 E N 3.939 123.939 120.200 -0.333 0.000 2.339 207 E HA 0.452 4.802 4.350 -0.000 0.000 0.262 207 E C -0.985 175.523 176.600 -0.154 0.000 0.934 207 E CA -1.160 55.132 56.400 -0.180 0.000 0.802 207 E CB 1.943 31.584 29.700 -0.098 0.000 1.275 207 E HN 0.390 nan 8.360 nan 0.000 0.427 208 K N 1.789 122.124 120.400 -0.108 0.000 2.183 208 K HA 0.188 4.508 4.320 -0.000 0.000 0.274 208 K C -0.189 176.370 176.600 -0.068 0.000 1.009 208 K CA -0.535 55.699 56.287 -0.088 0.000 0.888 208 K CB 0.770 33.222 32.500 -0.080 0.000 1.078 208 K HN 0.450 nan 8.250 nan 0.000 0.459 209 N N 0.757 119.416 118.700 -0.068 0.000 2.374 209 N HA 0.034 4.774 4.740 -0.000 0.000 0.284 209 N C 0.073 175.543 175.510 -0.068 0.000 1.280 209 N CA -0.190 52.824 53.050 -0.060 0.000 0.963 209 N CB 0.342 38.794 38.487 -0.059 0.000 1.141 209 N HN 0.316 nan 8.380 nan 0.000 0.565 210 D N -1.593 118.771 120.400 -0.059 0.000 2.363 210 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 210 D C 0.657 176.918 176.300 -0.065 0.000 1.020 210 D CA 0.571 54.540 54.000 -0.053 0.000 0.892 210 D CB -0.316 40.461 40.800 -0.038 0.000 0.900 210 D HN 0.658 nan 8.370 nan 0.000 0.531 211 A N 0.209 122.973 122.820 -0.094 0.000 2.345 211 A HA 0.078 4.398 4.320 -0.000 0.000 0.225 211 A C 0.931 178.448 177.584 -0.113 0.000 1.243 211 A CA -0.107 51.865 52.037 -0.108 0.000 0.875 211 A CB -0.542 18.369 19.000 -0.149 0.000 0.929 211 A HN 0.275 nan 8.150 nan 0.000 0.502 212 N N -0.527 118.114 118.700 -0.099 0.000 2.782 212 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 212 N C -1.093 174.354 175.510 -0.105 0.000 1.101 212 N CA 0.422 53.420 53.050 -0.087 0.000 0.764 212 N CB -0.842 37.605 38.487 -0.067 0.000 1.122 212 N HN 0.548 nan 8.380 nan 0.000 0.561 213 N N 1.298 119.907 118.700 -0.152 0.000 2.417 213 N HA 0.209 4.949 4.740 -0.000 0.000 0.300 213 N C -0.684 174.774 175.510 -0.087 0.000 1.102 213 N CA -0.155 52.800 53.050 -0.159 0.000 0.886 213 N CB 1.113 39.369 38.487 -0.385 0.000 1.203 213 N HN 0.193 nan 8.380 nan 0.000 0.496 214 E N 1.043 121.227 120.200 -0.027 0.000 2.338 214 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 214 E C -0.163 176.468 176.600 0.051 0.000 1.029 214 E CA -0.138 56.230 56.400 -0.052 0.000 0.872 214 E CB 0.846 30.480 29.700 -0.111 0.000 1.015 214 E HN 0.498 nan 8.360 nan 0.000 0.417 215 Q N 1.576 121.348 119.800 -0.048 0.000 2.511 215 Q HA 0.408 4.747 4.340 -0.000 0.000 0.289 215 Q C -1.499 174.416 176.000 -0.143 0.000 1.021 215 Q CA -1.044 54.783 55.803 0.039 0.000 0.785 215 Q CB 1.008 29.881 28.738 0.225 0.000 1.472 215 Q HN 0.398 nan 8.270 nan 0.000 0.411 216 W N 1.358 122.662 121.300 0.006 0.000 2.349 216 W HA 0.435 5.095 4.660 -0.000 0.000 0.309 216 W C -0.869 175.827 176.519 0.294 0.000 1.083 216 W CA 0.086 57.438 57.345 0.013 0.000 1.224 216 W CB 1.379 30.669 29.460 -0.282 0.000 1.256 216 W HN 0.441 nan 8.180 nan 0.000 0.461 217 D N 1.787 122.490 120.400 0.504 0.000 2.362 217 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 217 D C -0.221 176.244 176.300 0.276 0.000 1.050 217 D CA -0.389 53.841 54.000 0.383 0.000 0.839 217 D CB 1.883 42.773 40.800 0.149 0.000 1.283 217 D HN 0.234 nan 8.370 nan 0.000 0.477 218 S N 0.425 116.113 115.700 -0.021 0.000 2.651 218 S HA 0.259 4.729 4.470 -0.000 0.000 0.291 218 S C 1.127 175.527 174.600 -0.333 0.000 1.141 218 S CA -0.732 57.183 58.200 -0.474 0.000 1.027 218 S CB 1.949 64.476 63.200 -1.123 0.000 1.043 218 S HN 0.417 nan 8.310 nan 0.000 0.530 219 K N 0.903 121.106 120.400 -0.329 0.000 2.280 219 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 219 K C 1.393 177.812 176.600 -0.302 0.000 1.047 219 K CA 1.371 57.513 56.287 -0.242 0.000 0.942 219 K CB -0.592 31.795 32.500 -0.188 0.000 0.739 219 K HN 0.451 nan 8.250 nan 0.000 0.457 220 S N 0.417 115.822 115.700 -0.492 0.000 2.561 220 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 220 S C 1.244 175.495 174.600 -0.581 0.000 0.977 220 S CA 0.650 58.492 58.200 -0.597 0.000 0.926 220 S CB 0.175 62.816 63.200 -0.932 0.000 0.769 220 S HN 0.729 nan 8.310 nan 0.000 0.533 221 G N 0.281 108.821 108.800 -0.433 0.000 2.148 221 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.203 221 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.203 221 G C -0.047 174.872 174.900 0.031 0.000 0.993 221 G CA -0.429 44.575 45.100 -0.161 0.000 0.661 221 G HN 0.556 nan 8.290 nan 0.000 0.518 222 Y N -0.372 119.934 120.300 0.010 0.000 2.392 222 Y HA 0.713 5.263 4.550 -0.000 0.000 0.323 222 Y C 0.744 176.801 175.900 0.262 0.000 1.291 222 Y CA -0.850 57.324 58.100 0.123 0.000 1.345 222 Y CB 0.949 39.517 38.460 0.180 0.000 1.320 222 Y HN 0.322 nan 8.280 nan 0.000 0.518 223 M N 0.599 120.498 119.600 0.498 0.000 2.618 223 M HA 0.667 5.147 4.480 -0.000 0.000 0.281 223 M C -1.641 174.909 176.300 0.416 0.000 1.267 223 M CA -0.968 54.608 55.300 0.459 0.000 0.845 223 M CB 2.245 34.963 32.600 0.197 0.000 1.732 223 M HN 0.363 nan 8.290 nan 0.000 0.461 224 M N 2.236 122.013 119.600 0.295 0.000 2.446 224 M HA 0.559 5.039 4.480 -0.000 0.000 0.294 224 M C -1.291 175.140 176.300 0.217 0.000 1.158 224 M CA -0.438 54.973 55.300 0.186 0.000 0.899 224 M CB 2.241 34.698 32.600 -0.239 0.000 1.687 224 M HN 0.887 nan 8.290 nan 0.000 0.455 225 L N 3.132 124.481 121.223 0.211 0.000 2.464 225 L HA 0.162 4.502 4.340 -0.000 0.000 0.264 225 L C -1.273 175.721 176.870 0.206 0.000 1.199 225 L CA -1.352 53.530 54.840 0.071 0.000 0.818 225 L CB 0.055 42.099 42.059 -0.025 0.000 1.102 225 L HN 0.450 nan 8.230 nan 0.000 0.473 226 P HA -0.184 nan 4.420 nan 0.000 0.216 226 P C 1.433 178.877 177.300 0.240 0.000 1.150 226 P CA 1.619 64.910 63.100 0.317 0.000 0.843 226 P CB -0.054 31.790 31.700 0.239 0.000 0.787 227 T N -3.916 110.746 114.554 0.180 0.000 2.867 227 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 227 T C 1.445 176.241 174.700 0.160 0.000 1.057 227 T CA 1.181 63.396 62.100 0.192 0.000 1.136 227 T CB -0.977 68.019 68.868 0.213 0.000 0.874 227 T HN 0.044 nan 8.240 nan 0.000 0.466 228 D N 0.563 121.067 120.400 0.172 0.000 2.084 228 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 228 D C 1.728 177.994 176.300 -0.056 0.000 0.990 228 D CA 1.237 55.328 54.000 0.152 0.000 0.826 228 D CB -0.579 40.347 40.800 0.211 0.000 0.971 228 D HN 0.482 nan 8.370 nan 0.000 0.453 229 Y N 1.754 121.896 120.300 -0.264 0.000 2.333 229 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 229 Y C 2.462 178.173 175.900 -0.315 0.000 1.144 229 Y CA 1.522 59.307 58.100 -0.525 0.000 1.228 229 Y CB -0.030 37.857 38.460 -0.956 0.000 0.985 229 Y HN -0.039 nan 8.280 nan 0.000 0.542 230 S N -0.361 115.337 115.700 -0.002 0.000 2.442 230 S HA -0.187 4.283 4.470 -0.000 0.000 0.236 230 S C 1.742 176.357 174.600 0.024 0.000 1.007 230 S CA 1.295 59.531 58.200 0.059 0.000 0.965 230 S CB -0.913 62.396 63.200 0.182 0.000 0.773 230 S HN 0.561 nan 8.310 nan 0.000 0.504 231 L N 1.043 122.218 121.223 -0.080 0.000 2.362 231 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 231 L C 2.185 179.004 176.870 -0.084 0.000 1.134 231 L CA 1.038 55.837 54.840 -0.069 0.000 0.807 231 L CB -0.680 41.295 42.059 -0.140 0.000 0.927 231 L HN 0.548 nan 8.230 nan 0.000 0.447 232 I N -4.947 115.450 120.570 -0.288 0.000 4.018 232 I HA 0.053 4.223 4.170 -0.000 0.000 0.337 232 I C 1.749 177.703 176.117 -0.272 0.000 1.327 232 I CA 0.176 61.288 61.300 -0.314 0.000 1.100 232 I CB 0.078 37.779 38.000 -0.498 0.000 1.025 232 I HN 0.122 nan 8.210 nan 0.000 0.396 233 Q N 1.106 120.788 119.800 -0.197 0.000 2.376 233 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 233 Q C 0.363 176.360 176.000 -0.004 0.000 0.921 233 Q CA 0.341 56.095 55.803 -0.083 0.000 0.911 233 Q CB 0.494 29.228 28.738 -0.006 0.000 1.032 233 Q HN 0.518 nan 8.270 nan 0.000 0.510 234 D N 0.895 121.317 120.400 0.036 0.000 2.198 234 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 234 D C -1.836 174.461 176.300 -0.005 0.000 1.079 234 D CA -2.069 51.944 54.000 0.022 0.000 0.854 234 D CB 1.886 42.709 40.800 0.037 0.000 1.148 234 D HN -0.084 nan 8.370 nan 0.000 0.456 235 P HA -0.074 nan 4.420 nan 0.000 0.221 235 P C 0.873 178.149 177.300 -0.040 0.000 1.150 235 P CA 0.793 63.873 63.100 -0.033 0.000 0.800 235 P CB 0.646 32.327 31.700 -0.032 0.000 0.787 236 K N -0.714 119.637 120.400 -0.082 0.000 2.062 236 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 236 K C 2.481 179.077 176.600 -0.007 0.000 1.051 236 K CA 1.164 57.396 56.287 -0.090 0.000 0.941 236 K CB -0.541 31.854 32.500 -0.175 0.000 0.719 236 K HN 0.235 nan 8.250 nan 0.000 0.440 237 Y N 0.827 121.108 120.300 -0.032 0.000 2.181 237 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 237 Y C 2.383 178.246 175.900 -0.062 0.000 1.146 237 Y CA 0.068 58.147 58.100 -0.035 0.000 1.164 237 Y CB -0.035 38.418 38.460 -0.012 0.000 0.982 237 Y HN 0.024 nan 8.280 nan 0.000 0.515 238 L N 0.494 121.770 121.223 0.089 0.000 2.079 238 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 238 L C 2.525 179.377 176.870 -0.030 0.000 1.081 238 L CA 2.186 57.025 54.840 -0.001 0.000 0.752 238 L CB -0.884 41.156 42.059 -0.031 0.000 0.896 238 L HN 0.202 nan 8.230 nan 0.000 0.433 239 S N -0.865 114.814 115.700 -0.035 0.000 2.382 239 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 239 S C 2.007 176.534 174.600 -0.123 0.000 1.027 239 S CA 1.547 59.707 58.200 -0.066 0.000 0.991 239 S CB -0.980 62.185 63.200 -0.058 0.000 0.823 239 S HN 0.537 nan 8.310 nan 0.000 0.469 240 I N 1.290 121.777 120.570 -0.138 0.000 2.286 240 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 240 I C 2.449 178.318 176.117 -0.413 0.000 1.104 240 I CA 0.577 61.682 61.300 -0.325 0.000 1.397 240 I CB -0.509 37.343 38.000 -0.247 0.000 1.072 240 I HN 0.163 nan 8.210 nan 0.000 0.417 241 V N 1.334 121.150 119.914 -0.163 0.000 2.282 241 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 241 V C 2.476 178.516 176.094 -0.091 0.000 1.057 241 V CA 2.037 64.311 62.300 -0.044 0.000 1.032 241 V CB -0.736 31.128 31.823 0.069 0.000 0.645 241 V HN 0.411 nan 8.190 nan 0.000 0.447 242 K N -0.422 119.923 120.400 -0.093 0.000 2.057 242 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 242 K C 2.243 178.784 176.600 -0.099 0.000 1.049 242 K CA 1.644 57.891 56.287 -0.068 0.000 0.931 242 K CB -0.205 32.262 32.500 -0.056 0.000 0.714 242 K HN 0.571 nan 8.250 nan 0.000 0.440 243 E N 0.438 120.525 120.200 -0.188 0.000 2.058 243 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 243 E C 1.719 178.259 176.600 -0.099 0.000 0.997 243 E CA 1.380 57.669 56.400 -0.186 0.000 0.801 243 E CB -0.077 29.430 29.700 -0.321 0.000 0.746 243 E HN 0.457 nan 8.360 nan 0.000 0.450 244 Y N -0.441 119.715 120.300 -0.241 0.000 2.314 244 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 244 Y C 2.381 178.152 175.900 -0.214 0.000 1.129 244 Y CA -0.007 57.885 58.100 -0.347 0.000 1.201 244 Y CB 0.032 37.894 38.460 -0.996 0.000 0.999 244 Y HN 0.188 nan 8.280 nan 0.000 0.541 245 A N 0.290 123.120 122.820 0.017 0.000 2.070 245 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 245 A C 1.650 179.274 177.584 0.067 0.000 1.159 245 A CA 1.494 53.588 52.037 0.096 0.000 0.656 245 A CB -0.356 18.701 19.000 0.096 0.000 0.800 245 A HN 0.432 nan 8.150 nan 0.000 0.453 246 N N -0.742 117.985 118.700 0.046 0.000 2.205 246 N HA 0.038 4.778 4.740 -0.000 0.000 0.201 246 N C -0.913 174.626 175.510 0.049 0.000 1.128 246 N CA 0.222 53.294 53.050 0.038 0.000 0.867 246 N CB 0.759 39.256 38.487 0.016 0.000 0.996 246 N HN 0.331 nan 8.380 nan 0.000 0.503 247 D N 0.614 121.065 120.400 0.084 0.000 2.337 247 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 247 D C 0.715 177.096 176.300 0.135 0.000 1.331 247 D CA -0.158 53.898 54.000 0.094 0.000 0.967 247 D CB 0.787 41.649 40.800 0.102 0.000 1.382 247 D HN -0.100 nan 8.370 nan 0.000 0.549 248 Q N 0.978 120.823 119.800 0.074 0.000 2.096 248 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 248 Q C 0.904 176.892 176.000 -0.019 0.000 0.982 248 Q CA 1.600 57.434 55.803 0.052 0.000 0.850 248 Q CB 0.229 28.901 28.738 -0.111 0.000 0.901 248 Q HN 0.438 nan 8.270 nan 0.000 0.422 249 D N 0.564 120.932 120.400 -0.054 0.000 2.117 249 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 249 D C 1.813 178.159 176.300 0.076 0.000 0.982 249 D CA 1.181 55.155 54.000 -0.044 0.000 0.828 249 D CB 0.090 40.869 40.800 -0.034 0.000 0.967 249 D HN -0.057 nan 8.370 nan 0.000 0.464 250 K N -0.471 120.000 120.400 0.119 0.000 2.057 250 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 250 K C 1.924 178.628 176.600 0.173 0.000 1.049 250 K CA 1.066 57.454 56.287 0.169 0.000 0.931 250 K CB -0.884 31.744 32.500 0.213 0.000 0.714 250 K HN 0.208 nan 8.250 nan 0.000 0.440 251 F N 0.345 120.295 119.950 0.000 0.000 2.095 251 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 251 F C 1.685 177.525 175.800 0.066 0.000 1.104 251 F CA 1.561 59.371 58.000 -0.317 0.000 1.232 251 F CB -0.787 38.072 39.000 -0.234 0.000 0.987 251 F HN 0.081 nan 8.300 nan 0.000 0.475 252 F N 0.627 120.350 119.950 -0.378 0.000 2.134 252 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 252 F C 2.438 178.094 175.800 -0.239 0.000 1.097 252 F CA 1.380 59.144 58.000 -0.394 0.000 1.264 252 F CB -0.310 38.588 39.000 -0.169 0.000 1.001 252 F HN -0.062 nan 8.300 nan 0.000 0.479 253 K N -0.113 120.322 120.400 0.058 0.000 2.057 253 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 253 K C 1.485 178.077 176.600 -0.014 0.000 1.050 253 K CA 1.545 57.846 56.287 0.023 0.000 0.935 253 K CB -0.192 32.335 32.500 0.045 0.000 0.715 253 K HN 0.116 nan 8.250 nan 0.000 0.439 254 D N 0.359 120.750 120.400 -0.016 0.000 2.117 254 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 254 D C 1.570 177.834 176.300 -0.059 0.000 0.982 254 D CA 0.753 54.753 54.000 -0.001 0.000 0.828 254 D CB -0.209 40.649 40.800 0.096 0.000 0.967 254 D HN 0.046 nan 8.370 nan 0.000 0.464 255 F N 1.238 121.011 119.950 -0.295 0.000 2.095 255 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 255 F C 2.561 178.255 175.800 -0.178 0.000 1.104 255 F CA 1.684 59.509 58.000 -0.291 0.000 1.232 255 F CB -0.363 38.280 39.000 -0.596 0.000 0.987 255 F HN -0.124 nan 8.300 nan 0.000 0.475 256 S N -0.078 115.565 115.700 -0.094 0.000 2.359 256 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 256 S C 2.112 176.655 174.600 -0.095 0.000 1.035 256 S CA 1.784 59.937 58.200 -0.078 0.000 1.018 256 S CB -0.385 62.783 63.200 -0.053 0.000 0.876 256 S HN 0.485 nan 8.310 nan 0.000 0.448 257 K N 0.684 121.030 120.400 -0.090 0.000 2.026 257 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 257 K C 2.450 178.988 176.600 -0.104 0.000 1.048 257 K CA 1.249 57.490 56.287 -0.078 0.000 0.929 257 K CB -0.405 32.065 32.500 -0.049 0.000 0.713 257 K HN 0.446 nan 8.250 nan 0.000 0.439 258 A N 0.704 123.435 122.820 -0.148 0.000 1.930 258 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 258 A C 1.976 179.455 177.584 -0.175 0.000 1.175 258 A CA 0.994 52.938 52.037 -0.154 0.000 0.627 258 A CB -0.609 18.288 19.000 -0.171 0.000 0.815 258 A HN 0.319 nan 8.150 nan 0.000 0.443 259 F N 0.341 119.994 119.950 -0.495 0.000 2.163 259 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 259 F C 2.325 178.026 175.800 -0.166 0.000 1.094 259 F CA 1.811 59.559 58.000 -0.421 0.000 1.290 259 F CB 0.019 38.619 39.000 -0.666 0.000 1.017 259 F HN 0.408 nan 8.300 nan 0.000 0.483 260 E N 0.638 120.788 120.200 -0.085 0.000 2.058 260 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 260 E C 2.299 178.811 176.600 -0.147 0.000 0.997 260 E CA 1.559 57.897 56.400 -0.104 0.000 0.801 260 E CB -0.236 29.423 29.700 -0.067 0.000 0.746 260 E HN 0.383 nan 8.360 nan 0.000 0.450 261 K N 0.367 120.690 120.400 -0.129 0.000 2.032 261 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 261 K C 2.359 178.875 176.600 -0.141 0.000 1.048 261 K CA 1.407 57.622 56.287 -0.120 0.000 0.927 261 K CB -0.264 32.186 32.500 -0.083 0.000 0.712 261 K HN 0.184 nan 8.250 nan 0.000 0.441 262 L N 1.570 122.716 121.223 -0.128 0.000 2.012 262 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 262 L C 1.947 178.737 176.870 -0.133 0.000 1.073 262 L CA 1.636 56.429 54.840 -0.078 0.000 0.748 262 L CB -0.280 41.756 42.059 -0.039 0.000 0.891 262 L HN 0.240 nan 8.230 nan 0.000 0.431 263 L N -1.100 119.992 121.223 -0.218 0.000 2.465 263 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 263 L C 1.752 178.567 176.870 -0.093 0.000 1.145 263 L CA 0.810 55.558 54.840 -0.153 0.000 0.834 263 L CB -0.517 41.438 42.059 -0.173 0.000 0.944 263 L HN 0.413 nan 8.230 nan 0.000 0.451 264 E N -1.045 119.080 120.200 -0.126 0.000 2.526 264 E HA 0.075 4.425 4.350 -0.000 0.000 0.208 264 E C 0.021 176.492 176.600 -0.216 0.000 0.997 264 E CA -0.393 55.968 56.400 -0.065 0.000 0.961 264 E CB 0.465 30.170 29.700 0.008 0.000 1.030 264 E HN 0.322 nan 8.360 nan 0.000 0.483 265 N N 0.786 119.226 118.700 -0.433 0.000 2.412 265 N HA -0.003 4.737 4.740 -0.000 0.000 0.254 265 N C 0.985 175.852 175.510 -1.072 0.000 1.232 265 N CA 1.430 53.895 53.050 -0.975 0.000 0.880 265 N CB 1.109 38.715 38.487 -1.469 0.000 1.076 265 N HN 0.337 nan 8.380 nan 0.000 0.458 266 G N 1.286 109.561 108.800 -0.875 0.000 2.199 266 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 266 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 266 G C 0.110 174.917 174.900 -0.157 0.000 0.982 266 G CA -0.105 44.843 45.100 -0.253 0.000 0.632 266 G HN 0.544 nan 8.290 nan 0.000 0.529 267 I N 1.869 122.293 120.570 -0.244 0.000 2.359 267 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 267 I C 0.136 175.996 176.117 -0.429 0.000 0.987 267 I CA -0.555 60.527 61.300 -0.362 0.000 1.225 267 I CB 1.818 39.558 38.000 -0.434 0.000 1.366 267 I HN -0.040 nan 8.210 nan 0.000 0.466 268 T N 6.544 120.840 114.554 -0.430 0.000 2.733 268 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 268 T C -0.407 174.025 174.700 -0.447 0.000 0.956 268 T CA -0.173 61.744 62.100 -0.305 0.000 0.987 268 T CB -0.067 68.691 68.868 -0.183 0.000 0.920 268 T HN 0.113 nan 8.240 nan 0.000 0.470 269 F N 4.583 124.491 119.950 -0.070 0.000 2.391 269 F HA 0.380 4.907 4.527 0.000 0.000 0.359 269 F C -1.615 174.149 175.800 -0.060 0.000 1.122 269 F CA -2.501 55.453 58.000 -0.076 0.000 1.120 269 F CB 0.302 39.231 39.000 -0.118 0.000 1.142 269 F HN 0.359 nan 8.300 nan 0.000 0.483 270 P HA -0.017 nan 4.420 nan 0.000 0.269 270 P C 0.926 178.254 177.300 0.046 0.000 1.217 270 P CA -0.432 62.693 63.100 0.043 0.000 0.783 270 P CB 0.759 32.479 31.700 0.033 0.000 0.898 271 K N 2.209 122.622 120.400 0.022 0.000 2.211 271 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 271 K C 0.206 176.806 176.600 0.001 0.000 1.047 271 K CA 1.882 58.173 56.287 0.008 0.000 0.935 271 K CB -0.328 32.173 32.500 0.001 0.000 0.728 271 K HN 0.530 nan 8.250 nan 0.000 0.452 272 D N -0.057 120.349 120.400 0.009 0.000 2.463 272 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 272 D C 0.106 176.411 176.300 0.009 0.000 1.174 272 D CA -0.365 53.638 54.000 0.005 0.000 0.829 272 D CB 0.146 40.952 40.800 0.010 0.000 0.993 272 D HN 0.225 nan 8.370 nan 0.000 0.497 273 A N 1.436 124.263 122.820 0.012 0.000 2.406 273 A HA 0.481 4.801 4.320 -0.000 0.000 0.243 273 A C -1.881 175.672 177.584 -0.052 0.000 1.082 273 A CA -0.869 51.173 52.037 0.009 0.000 0.786 273 A CB -0.288 18.747 19.000 0.058 0.000 1.029 273 A HN 0.139 nan 8.150 nan 0.000 0.495 274 P HA 0.185 nan 4.420 nan 0.000 0.270 274 P C -0.055 177.077 177.300 -0.280 0.000 1.223 274 P CA -0.234 62.789 63.100 -0.128 0.000 0.785 274 P CB 0.297 31.940 31.700 -0.095 0.000 0.923 275 S N 1.947 117.493 115.700 -0.256 0.000 2.576 275 S HA 0.189 4.659 4.470 -0.000 0.000 0.272 275 S C -2.062 172.217 174.600 -0.534 0.000 1.352 275 S CA -0.536 57.475 58.200 -0.315 0.000 1.021 275 S CB -0.896 62.180 63.200 -0.207 0.000 0.887 275 S HN 0.410 nan 8.310 nan 0.000 0.542 276 P HA 0.124 nan 4.420 nan 0.000 0.266 276 P C -0.819 176.239 177.300 -0.403 0.000 1.195 276 P CA 0.236 63.012 63.100 -0.541 0.000 0.768 276 P CB 0.139 31.619 31.700 -0.366 0.000 0.838 277 F N 2.151 121.987 119.950 -0.191 0.000 2.384 277 F HA 0.397 4.924 4.527 -0.000 0.000 0.338 277 F C 0.951 176.512 175.800 -0.399 0.000 1.103 277 F CA -0.651 57.184 58.000 -0.274 0.000 1.157 277 F CB 0.611 39.430 39.000 -0.302 0.000 1.167 277 F HN 0.040 nan 8.300 nan 0.000 0.529 278 I N 3.837 124.306 120.570 -0.168 0.000 2.420 278 I HA 0.223 4.393 4.170 -0.000 0.000 0.282 278 I C -0.889 175.143 176.117 -0.142 0.000 1.019 278 I CA -0.532 60.666 61.300 -0.170 0.000 1.130 278 I CB 0.706 38.655 38.000 -0.084 0.000 1.262 278 I HN 0.347 nan 8.210 nan 0.000 0.454 279 F N 4.976 124.967 119.950 0.068 0.000 2.429 279 F HA 0.306 4.833 4.527 -0.000 0.000 0.348 279 F C 0.957 176.562 175.800 -0.325 0.000 1.109 279 F CA -0.503 57.348 58.000 -0.248 0.000 1.232 279 F CB 0.448 38.974 39.000 -0.790 0.000 1.157 279 F HN 0.267 nan 8.300 nan 0.000 0.564 280 K N 1.399 121.743 120.400 -0.093 0.000 2.270 280 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 280 K C 0.371 176.857 176.600 -0.191 0.000 1.023 280 K CA -0.469 55.766 56.287 -0.087 0.000 0.955 280 K CB 0.596 33.093 32.500 -0.006 0.000 0.975 280 K HN 0.767 nan 8.250 nan 0.000 0.471 281 T N -0.540 114.003 114.554 -0.019 0.000 2.813 281 T HA 0.095 4.445 4.350 -0.000 0.000 0.297 281 T C 1.613 176.391 174.700 0.130 0.000 1.036 281 T CA -0.589 61.590 62.100 0.131 0.000 1.044 281 T CB 0.436 69.379 68.868 0.125 0.000 0.993 281 T HN 0.461 nan 8.240 nan 0.000 0.535 282 L N 0.122 121.453 121.223 0.182 0.000 2.042 282 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 282 L C 3.054 179.960 176.870 0.061 0.000 1.076 282 L CA 2.101 57.000 54.840 0.100 0.000 0.749 282 L CB -0.731 41.370 42.059 0.071 0.000 0.893 282 L HN 0.914 nan 8.230 nan 0.000 0.432 283 E N 0.615 120.849 120.200 0.058 0.000 2.058 283 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 283 E C 1.991 178.613 176.600 0.037 0.000 0.997 283 E CA 1.573 57.998 56.400 0.041 0.000 0.801 283 E CB 0.028 29.753 29.700 0.042 0.000 0.746 283 E HN 0.492 nan 8.360 nan 0.000 0.450 284 E N -0.090 120.134 120.200 0.040 0.000 2.153 284 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 284 E C 1.964 178.581 176.600 0.028 0.000 0.988 284 E CA 1.018 57.437 56.400 0.031 0.000 0.811 284 E CB 0.040 29.757 29.700 0.029 0.000 0.746 284 E HN 0.394 nan 8.360 nan 0.000 0.466 285 Q N -0.794 119.024 119.800 0.031 0.000 2.403 285 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 285 Q C 0.758 176.772 176.000 0.024 0.000 0.932 285 Q CA 0.372 56.191 55.803 0.027 0.000 0.945 285 Q CB 0.891 29.646 28.738 0.028 0.000 1.045 285 Q HN 0.353 nan 8.270 nan 0.000 0.511 286 G N 0.909 109.724 108.800 0.024 0.000 2.160 286 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 286 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 286 G C -0.155 174.756 174.900 0.018 0.000 1.022 286 G CA 0.106 45.218 45.100 0.020 0.000 0.741 286 G HN 0.226 nan 8.290 nan 0.000 0.508 287 L N 0.000 121.236 121.223 0.022 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 287 L CA 0.000 54.852 54.840 0.019 0.000 0.813 287 L CB 0.000 42.074 42.059 0.024 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502