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 3psl_1_B DATA FIRST_RESID 32 DATA SEQUENCE KPNYALKFTL AGHTKAVSSV KFSPNGEWLA SSSADKLIKI WGAYDGKFEK DATA SEQUENCE TISGHKLGIS DVAWSSDSNL LVSASDDKTL KIWDVSSGKC LKTLKGHSNY DATA SEQUENCE VFCCNFNPQS NLIVSGSFDE SVRIWDVKTG KCLKTLPAHS DPVSAVHFNR DATA SEQUENCE DGSLIVSSSY DGLCRIWDTA SGQCLKTLXX XXXPPVSFVK FSPNGKYILA DATA SEQUENCE ATLDNTLKLW DYSKGKCLKT YTGHKNEKYC IFANFSVTGG KWIVSGSEDN DATA SEQUENCE LVYIWNLQTK EIVQKLQGHT DVVISTACHP TENIIASAAL ENDKTIKLWK DATA SEQUENCE SDC 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.549 176.600 -0.086 0.000 0.988 32 K CA 0.000 56.289 56.287 0.004 0.000 0.838 32 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 33 P HA 0.304 nan 4.420 nan 0.000 0.272 33 P C -0.358 176.793 177.300 -0.247 0.000 1.240 33 P CA -0.328 62.567 63.100 -0.342 0.000 0.791 33 P CB 0.404 31.706 31.700 -0.662 0.000 0.978 34 N N -0.677 117.875 118.700 -0.247 0.000 2.497 34 N HA 0.042 4.783 4.740 0.001 0.000 0.284 34 N C -0.768 174.661 175.510 -0.135 0.000 1.459 34 N CA -0.602 52.352 53.050 -0.160 0.000 0.899 34 N CB -0.957 37.463 38.487 -0.111 0.000 1.316 34 N HN 0.252 nan 8.380 nan 0.000 0.500 35 Y N 1.434 121.674 120.300 -0.099 0.000 2.895 35 Y HA 0.191 4.742 4.550 0.002 0.000 0.334 35 Y C 1.102 177.050 175.900 0.080 0.000 1.261 35 Y CA 0.530 58.622 58.100 -0.013 0.000 1.560 35 Y CB 0.429 38.835 38.460 -0.090 0.000 1.253 35 Y HN 0.379 nan 8.280 nan 0.000 0.582 36 A N 3.641 126.651 122.820 0.317 0.000 2.498 36 A HA 0.613 4.933 4.320 0.001 0.000 0.298 36 A C -1.606 176.148 177.584 0.283 0.000 1.075 36 A CA -0.960 51.245 52.037 0.280 0.000 0.714 36 A CB 1.196 20.250 19.000 0.091 0.000 1.299 36 A HN 0.667 nan 8.150 nan 0.000 0.407 37 L N 1.257 122.533 121.223 0.088 0.000 2.410 37 L HA 0.355 4.696 4.340 0.001 0.000 0.273 37 L C 0.764 177.452 176.870 -0.304 0.000 1.144 37 L CA 0.571 55.189 54.840 -0.370 0.000 0.863 37 L CB 0.267 41.941 42.059 -0.642 0.000 1.140 37 L HN 0.716 nan 8.230 nan 0.000 0.463 38 K N 4.560 124.762 120.400 -0.330 0.000 2.306 38 K HA 0.301 4.622 4.320 0.001 0.000 0.200 38 K C -0.461 175.620 176.600 -0.864 0.000 1.083 38 K CA 0.775 56.797 56.287 -0.442 0.000 0.959 38 K CB 0.368 32.799 32.500 -0.115 0.000 0.994 38 K HN 0.473 nan 8.250 nan 0.000 0.492 39 F N -0.028 119.773 119.950 -0.247 0.000 2.631 39 F HA 0.289 4.817 4.527 0.001 0.000 0.308 39 F C -0.302 175.311 175.800 -0.312 0.000 1.097 39 F CA -0.907 56.961 58.000 -0.221 0.000 0.952 39 F CB 2.087 41.006 39.000 -0.135 0.000 1.307 39 F HN -0.398 nan 8.300 nan 0.000 0.450 40 T N 3.427 117.940 114.554 -0.068 0.000 2.797 40 T HA 0.646 4.997 4.350 0.001 0.000 0.279 40 T C -1.167 173.460 174.700 -0.121 0.000 0.991 40 T CA -0.466 61.547 62.100 -0.146 0.000 0.979 40 T CB 1.073 69.847 68.868 -0.157 0.000 0.943 40 T HN 0.166 nan 8.240 nan 0.000 0.444 41 L N 3.314 124.389 121.223 -0.248 0.000 2.318 41 L HA 0.716 5.057 4.340 0.001 0.000 0.277 41 L C 0.154 176.831 176.870 -0.322 0.000 1.008 41 L CA -0.679 53.889 54.840 -0.453 0.000 0.846 41 L CB 0.735 42.128 42.059 -1.110 0.000 1.220 41 L HN 0.813 nan 8.230 nan 0.000 0.423 42 A N 1.420 124.202 122.820 -0.063 0.000 2.337 42 A HA 0.923 5.244 4.320 0.001 0.000 0.331 42 A C 0.734 178.426 177.584 0.181 0.000 1.137 42 A CA 0.421 52.489 52.037 0.052 0.000 0.807 42 A CB 1.549 20.565 19.000 0.027 0.000 1.250 42 A HN 0.887 nan 8.150 nan 0.000 0.468 43 G N -0.326 108.547 108.800 0.121 0.000 3.685 43 G HA2 0.002 3.963 3.960 0.001 0.000 0.215 43 G HA3 0.002 3.963 3.960 0.001 0.000 0.215 43 G C 0.123 175.001 174.900 -0.036 0.000 0.987 43 G CA -0.344 44.753 45.100 -0.004 0.000 0.884 43 G HN 0.769 nan 8.290 nan 0.000 0.406 44 H N 1.779 120.915 119.070 0.109 0.000 2.815 44 H HA 0.316 4.872 4.556 0.002 0.000 0.350 44 H C 1.554 176.892 175.328 0.017 0.000 1.080 44 H CA 1.403 57.485 56.048 0.056 0.000 1.433 44 H CB 1.574 31.382 29.762 0.075 0.000 1.432 44 H HN 0.337 nan 8.280 nan 0.000 0.592 45 T N -0.064 114.572 114.554 0.136 0.000 3.069 45 T HA 0.242 4.593 4.350 0.001 0.000 0.252 45 T C 0.637 175.365 174.700 0.047 0.000 1.053 45 T CA -0.093 62.044 62.100 0.062 0.000 0.964 45 T CB 0.858 69.743 68.868 0.028 0.000 1.005 45 T HN 0.332 nan 8.240 nan 0.000 0.532 46 K N 0.310 120.741 120.400 0.052 0.000 2.399 46 K HA 0.742 5.063 4.320 0.001 0.000 0.260 46 K C -0.593 175.998 176.600 -0.015 0.000 1.049 46 K CA -1.117 55.176 56.287 0.009 0.000 0.890 46 K CB 2.011 34.505 32.500 -0.010 0.000 1.430 46 K HN 0.130 nan 8.250 nan 0.000 0.459 47 A N 1.051 123.848 122.820 -0.039 0.000 2.603 47 A HA 0.078 4.399 4.320 0.001 0.000 0.235 47 A C 0.126 177.633 177.584 -0.129 0.000 1.035 47 A CA 0.067 52.062 52.037 -0.069 0.000 0.755 47 A CB -0.222 18.738 19.000 -0.065 0.000 0.954 47 A HN 0.332 nan 8.150 nan 0.000 0.511 48 V N 3.152 122.977 119.914 -0.148 0.000 2.583 48 V HA 0.263 4.384 4.120 0.001 0.000 0.287 48 V C 1.398 177.392 176.094 -0.167 0.000 1.051 48 V CA 0.724 62.889 62.300 -0.225 0.000 1.010 48 V CB 1.331 33.049 31.823 -0.175 0.000 0.988 48 V HN 1.207 nan 8.190 nan 0.000 0.478 49 S N 1.646 117.245 115.700 -0.167 0.000 2.514 49 S HA 0.230 4.701 4.470 0.001 0.000 0.223 49 S C 0.647 175.245 174.600 -0.003 0.000 1.046 49 S CA 0.205 58.355 58.200 -0.082 0.000 0.914 49 S CB 0.506 63.641 63.200 -0.108 0.000 0.807 49 S HN 0.655 nan 8.310 nan 0.000 0.497 50 S N 0.392 116.029 115.700 -0.105 0.000 2.537 50 S HA 0.640 5.111 4.470 0.001 0.000 0.270 50 S C -1.469 172.992 174.600 -0.232 0.000 1.142 50 S CA -0.412 57.647 58.200 -0.235 0.000 0.870 50 S CB 1.705 64.795 63.200 -0.183 0.000 1.112 50 S HN 0.890 nan 8.310 nan 0.000 0.466 51 V N 1.620 121.341 119.914 -0.322 0.000 2.735 51 V HA 0.856 4.977 4.120 0.001 0.000 0.310 51 V C -1.369 174.596 176.094 -0.215 0.000 1.061 51 V CA -0.824 61.347 62.300 -0.214 0.000 0.913 51 V CB 1.942 33.633 31.823 -0.220 0.000 1.005 51 V HN 0.738 nan 8.190 nan 0.000 0.428 52 K N 3.536 123.905 120.400 -0.052 0.000 2.535 52 K HA 0.520 4.841 4.320 0.001 0.000 0.250 52 K C -1.372 175.392 176.600 0.273 0.000 0.948 52 K CA -0.231 56.142 56.287 0.143 0.000 0.796 52 K CB 2.453 35.145 32.500 0.320 0.000 1.216 52 K HN 0.721 nan 8.250 nan 0.000 0.432 53 F N 1.650 121.709 119.950 0.183 0.000 2.471 53 F HA 0.024 4.552 4.527 0.001 0.000 0.353 53 F C 1.599 177.180 175.800 -0.364 0.000 1.113 53 F CA 0.156 58.158 58.000 0.003 0.000 1.262 53 F CB 0.804 39.759 39.000 -0.075 0.000 1.146 53 F HN 0.428 nan 8.300 nan 0.000 0.578 54 S N 3.129 118.448 115.700 -0.636 0.000 2.572 54 S HA 0.155 4.626 4.470 0.001 0.000 0.279 54 S C -2.040 172.194 174.600 -0.610 0.000 1.341 54 S CA -1.110 56.199 58.200 -1.485 0.000 1.043 54 S CB 1.169 63.504 63.200 -1.442 0.000 0.887 54 S HN 0.364 nan 8.310 nan 0.000 0.516 55 P HA -0.081 nan 4.420 nan 0.000 0.217 55 P C 1.017 178.174 177.300 -0.238 0.000 1.151 55 P CA 1.250 64.203 63.100 -0.246 0.000 0.828 55 P CB -0.374 31.253 31.700 -0.120 0.000 0.788 56 N N -0.894 117.676 118.700 -0.217 0.000 2.609 56 N HA -0.059 4.682 4.740 0.001 0.000 0.190 56 N C 1.189 176.598 175.510 -0.169 0.000 1.157 56 N CA 0.727 53.690 53.050 -0.144 0.000 0.918 56 N CB -0.803 37.635 38.487 -0.083 0.000 0.978 56 N HN 0.081 nan 8.380 nan 0.000 0.448 57 G N 0.933 109.558 108.800 -0.291 0.000 2.168 57 G HA2 -0.308 3.653 3.960 0.001 0.000 0.263 57 G HA3 -0.308 3.653 3.960 0.001 0.000 0.263 57 G C 0.769 175.557 174.900 -0.187 0.000 0.977 57 G CA 0.564 45.484 45.100 -0.301 0.000 0.659 57 G HN 0.547 nan 8.290 nan 0.000 0.533 58 E N -1.333 118.629 120.200 -0.397 0.000 2.299 58 E HA 0.097 4.448 4.350 0.001 0.000 0.193 58 E C 0.721 176.810 176.600 -0.853 0.000 0.998 58 E CA 0.688 56.633 56.400 -0.759 0.000 0.851 58 E CB 0.248 29.149 29.700 -1.332 0.000 0.795 58 E HN 0.766 nan 8.360 nan 0.000 0.492 59 W N 0.339 121.616 121.300 -0.037 0.000 2.950 59 W HA 0.514 5.175 4.660 0.001 0.000 0.340 59 W C -0.826 175.789 176.519 0.160 0.000 1.139 59 W CA -1.067 56.320 57.345 0.070 0.000 1.188 59 W CB 1.096 30.620 29.460 0.107 0.000 1.426 59 W HN -0.191 nan 8.180 nan 0.000 0.531 60 L N 2.488 124.025 121.223 0.524 0.000 2.365 60 L HA 0.899 5.240 4.340 0.001 0.000 0.273 60 L C -0.598 176.600 176.870 0.546 0.000 1.000 60 L CA -0.648 54.388 54.840 0.326 0.000 0.819 60 L CB 1.460 43.514 42.059 -0.009 0.000 1.284 60 L HN 0.515 nan 8.230 nan 0.000 0.418 61 A N 2.938 126.068 122.820 0.517 0.000 2.330 61 A HA 0.839 5.160 4.320 0.001 0.000 0.327 61 A C -0.694 177.008 177.584 0.196 0.000 1.155 61 A CA -0.140 52.069 52.037 0.288 0.000 0.803 61 A CB 1.053 20.005 19.000 -0.079 0.000 1.208 61 A HN 0.820 nan 8.150 nan 0.000 0.477 62 S N 1.167 117.021 115.700 0.257 0.000 2.526 62 S HA 0.815 5.285 4.470 0.001 0.000 0.293 62 S C -0.252 174.433 174.600 0.141 0.000 1.092 62 S CA -0.112 58.223 58.200 0.226 0.000 0.980 62 S CB 1.488 64.968 63.200 0.467 0.000 1.048 62 S HN 1.552 nan 8.310 nan 0.000 0.483 63 S N 1.151 116.827 115.700 -0.041 0.000 2.648 63 S HA 0.894 5.365 4.470 0.001 0.000 0.305 63 S C -0.408 174.015 174.600 -0.295 0.000 1.094 63 S CA -0.722 57.411 58.200 -0.110 0.000 0.983 63 S CB 1.623 64.770 63.200 -0.088 0.000 1.101 63 S HN 1.136 nan 8.310 nan 0.000 0.514 64 S N -0.641 114.892 115.700 -0.278 0.000 2.579 64 S HA 0.649 5.119 4.470 0.001 0.000 0.272 64 S C 0.695 175.195 174.600 -0.166 0.000 1.141 64 S CA -0.180 57.823 58.200 -0.329 0.000 0.843 64 S CB 1.091 63.958 63.200 -0.555 0.000 1.122 64 S HN 1.420 nan 8.310 nan 0.000 0.468 65 A N 1.526 124.260 122.820 -0.143 0.000 2.125 65 A HA -0.036 4.285 4.320 0.001 0.000 0.219 65 A C 1.311 178.858 177.584 -0.062 0.000 1.156 65 A CA 1.937 53.910 52.037 -0.107 0.000 0.671 65 A CB -0.861 18.084 19.000 -0.091 0.000 0.794 65 A HN 0.907 nan 8.150 nan 0.000 0.459 66 D N -1.239 119.142 120.400 -0.033 0.000 2.363 66 D HA -0.059 4.582 4.640 0.001 0.000 0.226 66 D C 0.647 176.962 176.300 0.023 0.000 1.020 66 D CA 0.676 54.685 54.000 0.016 0.000 0.892 66 D CB -0.403 40.440 40.800 0.071 0.000 0.900 66 D HN 0.540 nan 8.370 nan 0.000 0.531 67 K N -1.743 118.660 120.400 0.005 0.000 3.548 67 K HA -0.143 4.178 4.320 0.001 0.000 0.296 67 K C -0.245 176.384 176.600 0.047 0.000 1.324 67 K CA 0.560 56.865 56.287 0.031 0.000 0.976 67 K CB -1.801 30.731 32.500 0.053 0.000 1.294 67 K HN 0.268 nan 8.250 nan 0.000 0.464 68 L N 1.494 122.745 121.223 0.047 0.000 2.331 68 L HA 0.574 4.915 4.340 0.001 0.000 0.275 68 L C 0.360 177.258 176.870 0.047 0.000 1.022 68 L CA -1.131 53.727 54.840 0.030 0.000 0.812 68 L CB 1.296 43.393 42.059 0.063 0.000 1.257 68 L HN 0.001 nan 8.230 nan 0.000 0.435 69 I N 2.033 122.539 120.570 -0.106 0.000 2.377 69 I HA 0.334 4.505 4.170 0.001 0.000 0.293 69 I C -0.276 175.765 176.117 -0.125 0.000 0.987 69 I CA -0.503 60.723 61.300 -0.124 0.000 1.185 69 I CB 1.501 39.273 38.000 -0.381 0.000 1.341 69 I HN 0.505 nan 8.210 nan 0.000 0.455 70 K N 6.179 126.574 120.400 -0.007 0.000 2.259 70 K HA 0.662 4.983 4.320 0.001 0.000 0.249 70 K C -1.196 175.229 176.600 -0.292 0.000 0.942 70 K CA -0.823 55.328 56.287 -0.227 0.000 0.816 70 K CB 2.430 34.715 32.500 -0.358 0.000 1.155 70 K HN 0.318 nan 8.250 nan 0.000 0.428 71 I N 1.824 122.064 120.570 -0.549 0.000 2.433 71 I HA 0.425 4.596 4.170 0.001 0.000 0.292 71 I C -1.008 174.862 176.117 -0.411 0.000 1.001 71 I CA -0.913 60.202 61.300 -0.307 0.000 1.119 71 I CB 0.867 38.645 38.000 -0.369 0.000 1.289 71 I HN 0.612 nan 8.210 nan 0.000 0.438 72 W N 2.813 124.184 121.300 0.118 0.000 3.033 72 W HA 0.677 5.338 4.660 0.001 0.000 0.336 72 W C 0.416 177.119 176.519 0.308 0.000 1.173 72 W CA -0.979 56.451 57.345 0.143 0.000 1.185 72 W CB 1.402 30.924 29.460 0.103 0.000 1.425 72 W HN 0.652 nan 8.180 nan 0.000 0.536 73 G N 0.388 109.456 108.800 0.447 0.000 2.406 73 G HA2 0.428 4.389 3.960 0.001 0.000 0.251 73 G HA3 0.428 4.389 3.960 0.001 0.000 0.251 73 G C 0.594 175.538 174.900 0.073 0.000 1.271 73 G CA 0.070 45.305 45.100 0.226 0.000 0.859 73 G HN 0.781 nan 8.290 nan 0.000 0.540 74 A N 2.009 124.780 122.820 -0.081 0.000 2.067 74 A HA 0.112 4.433 4.320 0.001 0.000 0.217 74 A C 1.622 179.028 177.584 -0.297 0.000 1.156 74 A CA 0.856 52.842 52.037 -0.085 0.000 0.683 74 A CB -0.176 18.750 19.000 -0.122 0.000 0.808 74 A HN 0.755 nan 8.150 nan 0.000 0.455 75 Y N -0.115 120.157 120.300 -0.046 0.000 2.503 75 Y HA 0.035 4.586 4.550 0.002 0.000 0.277 75 Y C 1.627 177.422 175.900 -0.175 0.000 1.102 75 Y CA 0.661 58.719 58.100 -0.069 0.000 1.261 75 Y CB 0.378 38.792 38.460 -0.076 0.000 1.096 75 Y HN 0.497 nan 8.280 nan 0.000 0.546 76 D N -1.870 118.395 120.400 -0.225 0.000 2.469 76 D HA 0.157 4.798 4.640 0.001 0.000 0.213 76 D C 1.637 177.303 176.300 -1.056 0.000 1.135 76 D CA 0.582 54.209 54.000 -0.622 0.000 0.834 76 D CB 0.110 40.820 40.800 -0.150 0.000 1.009 76 D HN 0.239 nan 8.370 nan 0.000 0.507 77 G N 0.847 109.265 108.800 -0.637 0.000 2.187 77 G HA2 -0.339 3.622 3.960 0.001 0.000 0.261 77 G HA3 -0.339 3.622 3.960 0.001 0.000 0.261 77 G C 0.287 175.225 174.900 0.062 0.000 1.000 77 G CA 0.627 45.533 45.100 -0.323 0.000 0.718 77 G HN 0.580 nan 8.290 nan 0.000 0.519 78 K N -0.227 120.223 120.400 0.083 0.000 2.379 78 K HA 0.462 4.783 4.320 0.001 0.000 0.284 78 K C 0.385 177.177 176.600 0.319 0.000 1.044 78 K CA -0.614 55.795 56.287 0.203 0.000 0.974 78 K CB -0.028 32.546 32.500 0.123 0.000 0.962 78 K HN 0.968 nan 8.250 nan 0.000 0.474 79 F N 3.480 123.563 119.950 0.221 0.000 2.608 79 F HA 0.167 4.695 4.527 0.001 0.000 0.380 79 F C 1.197 176.917 175.800 -0.133 0.000 1.083 79 F CA 0.278 58.213 58.000 -0.108 0.000 1.266 79 F CB 1.056 39.909 39.000 -0.245 0.000 1.076 79 F HN 0.939 nan 8.300 nan 0.000 0.574 80 E N 4.087 123.542 120.200 -1.241 0.000 2.279 80 E HA 0.190 4.541 4.350 0.001 0.000 0.199 80 E C -0.704 175.121 176.600 -1.292 0.000 0.893 80 E CA 0.566 56.418 56.400 -0.913 0.000 0.978 80 E CB 0.254 29.636 29.700 -0.529 0.000 0.964 80 E HN 0.639 nan 8.360 nan 0.000 0.486 81 K N -1.519 117.938 120.400 -1.572 0.000 2.625 81 K HA 0.408 4.729 4.320 0.001 0.000 0.284 81 K C -1.459 174.814 176.600 -0.546 0.000 0.984 81 K CA -0.798 54.945 56.287 -0.907 0.000 0.865 81 K CB 1.466 33.651 32.500 -0.525 0.000 1.468 81 K HN -0.115 nan 8.250 nan 0.000 0.407 82 T N 2.075 116.541 114.554 -0.147 0.000 2.829 82 T HA 0.501 4.852 4.350 0.001 0.000 0.282 82 T C -0.300 174.255 174.700 -0.242 0.000 0.990 82 T CA -0.599 61.421 62.100 -0.133 0.000 1.028 82 T CB 0.457 69.302 68.868 -0.039 0.000 0.951 82 T HN 0.408 nan 8.240 nan 0.000 0.460 83 I N 3.323 123.683 120.570 -0.351 0.000 2.382 83 I HA 0.385 4.556 4.170 0.001 0.000 0.286 83 I C 0.144 175.928 176.117 -0.554 0.000 1.002 83 I CA -0.466 60.515 61.300 -0.530 0.000 1.135 83 I CB 1.414 38.928 38.000 -0.810 0.000 1.288 83 I HN 0.668 nan 8.210 nan 0.000 0.448 84 S N 3.173 118.656 115.700 -0.362 0.000 2.568 84 S HA 0.923 5.394 4.470 0.001 0.000 0.293 84 S C 0.213 174.842 174.600 0.049 0.000 1.089 84 S CA -0.057 58.049 58.200 -0.158 0.000 0.945 84 S CB 2.361 65.525 63.200 -0.059 0.000 1.077 84 S HN 0.944 nan 8.310 nan 0.000 0.485 85 G N 0.100 108.998 108.800 0.163 0.000 3.655 85 G HA2 0.004 3.965 3.960 0.001 0.000 0.219 85 G HA3 0.004 3.965 3.960 0.001 0.000 0.219 85 G C -0.135 174.862 174.900 0.161 0.000 0.933 85 G CA -0.584 44.651 45.100 0.225 0.000 0.856 85 G HN 0.745 nan 8.290 nan 0.000 0.523 86 H N 1.323 120.545 119.070 0.254 0.000 2.948 86 H HA 0.206 4.763 4.556 0.002 0.000 0.351 86 H C 1.157 176.532 175.328 0.078 0.000 1.079 86 H CA 0.785 56.920 56.048 0.145 0.000 1.407 86 H CB 1.229 31.073 29.762 0.137 0.000 1.373 86 H HN 0.233 nan 8.280 nan 0.000 0.605 87 K N 1.847 122.374 120.400 0.211 0.000 2.228 87 K HA 0.130 4.450 4.320 0.001 0.000 0.202 87 K C 0.423 177.076 176.600 0.088 0.000 1.051 87 K CA 0.720 57.078 56.287 0.118 0.000 0.960 87 K CB 0.524 33.079 32.500 0.093 0.000 0.743 87 K HN 0.332 nan 8.250 nan 0.000 0.458 88 L N -1.487 119.787 121.223 0.085 0.000 2.301 88 L HA 0.392 4.733 4.340 0.001 0.000 0.249 88 L C 0.452 177.301 176.870 -0.034 0.000 1.069 88 L CA -1.302 53.546 54.840 0.015 0.000 0.865 88 L CB 1.276 43.336 42.059 0.001 0.000 1.467 88 L HN -0.031 nan 8.230 nan 0.000 0.419 89 G N 0.097 108.844 108.800 -0.088 0.000 2.667 89 G HA2 0.464 4.424 3.960 0.001 0.000 0.250 89 G HA3 0.464 4.424 3.960 0.001 0.000 0.250 89 G C -0.631 174.157 174.900 -0.188 0.000 1.212 89 G CA -0.329 44.699 45.100 -0.119 0.000 0.874 89 G HN 0.349 nan 8.290 nan 0.000 0.561 90 I N -0.056 120.407 120.570 -0.180 0.000 2.404 90 I HA 0.177 4.347 4.170 0.001 0.000 0.293 90 I C 0.727 176.726 176.117 -0.197 0.000 0.992 90 I CA -0.422 60.753 61.300 -0.209 0.000 1.149 90 I CB 2.275 40.190 38.000 -0.141 0.000 1.315 90 I HN 0.441 nan 8.210 nan 0.000 0.446 91 S N 2.429 117.997 115.700 -0.220 0.000 2.517 91 S HA 0.123 4.594 4.470 0.001 0.000 0.214 91 S C -0.051 174.457 174.600 -0.153 0.000 0.991 91 S CA 0.156 58.195 58.200 -0.268 0.000 0.906 91 S CB -0.017 62.889 63.200 -0.491 0.000 0.789 91 S HN 0.708 nan 8.310 nan 0.000 0.513 92 D N -0.680 119.682 120.400 -0.063 0.000 2.622 92 D HA 0.508 5.149 4.640 0.001 0.000 0.255 92 D C -1.712 174.617 176.300 0.048 0.000 1.246 92 D CA -0.294 53.748 54.000 0.070 0.000 0.795 92 D CB 2.115 43.007 40.800 0.153 0.000 1.369 92 D HN -0.061 nan 8.370 nan 0.000 0.425 93 V N 0.261 120.211 119.914 0.060 0.000 3.087 93 V HA 0.973 5.093 4.120 0.001 0.000 0.306 93 V C -1.597 174.555 176.094 0.096 0.000 1.187 93 V CA -0.021 62.302 62.300 0.039 0.000 0.999 93 V CB 1.732 33.518 31.823 -0.061 0.000 1.049 93 V HN 0.905 nan 8.190 nan 0.000 0.431 94 A N 3.909 126.814 122.820 0.140 0.000 2.594 94 A HA 0.856 5.177 4.320 0.001 0.000 0.295 94 A C -2.053 175.742 177.584 0.351 0.000 1.071 94 A CA -0.606 51.610 52.037 0.299 0.000 0.685 94 A CB 1.344 20.596 19.000 0.422 0.000 1.285 94 A HN 0.881 nan 8.150 nan 0.000 0.405 95 W N 1.211 122.698 121.300 0.313 0.000 2.512 95 W HA 0.550 5.211 4.660 0.001 0.000 0.335 95 W C 0.957 177.379 176.519 -0.162 0.000 1.088 95 W CA 0.152 57.581 57.345 0.141 0.000 1.236 95 W CB 1.822 31.341 29.460 0.099 0.000 1.307 95 W HN 0.863 nan 8.180 nan 0.000 0.567 96 S N 0.049 115.489 115.700 -0.432 0.000 2.593 96 S HA 0.068 4.539 4.470 0.001 0.000 0.269 96 S C 1.138 175.631 174.600 -0.178 0.000 1.334 96 S CA -0.071 57.648 58.200 -0.800 0.000 1.015 96 S CB 1.213 63.947 63.200 -0.776 0.000 0.912 96 S HN 0.556 nan 8.310 nan 0.000 0.541 97 S N 0.092 115.702 115.700 -0.151 0.000 2.453 97 S HA -0.118 4.353 4.470 0.001 0.000 0.231 97 S C 1.054 175.634 174.600 -0.034 0.000 1.005 97 S CA 0.722 58.896 58.200 -0.044 0.000 0.949 97 S CB -0.724 62.462 63.200 -0.023 0.000 0.774 97 S HN 0.906 nan 8.310 nan 0.000 0.510 98 D N 0.677 121.055 120.400 -0.037 0.000 2.349 98 D HA 0.139 4.780 4.640 0.001 0.000 0.224 98 D C 0.518 176.838 176.300 0.035 0.000 1.029 98 D CA 0.570 54.568 54.000 -0.004 0.000 0.879 98 D CB -0.552 40.247 40.800 -0.002 0.000 0.906 98 D HN 0.252 nan 8.370 nan 0.000 0.528 99 S N -0.876 114.861 115.700 0.063 0.000 3.261 99 S HA -0.192 4.279 4.470 0.001 0.000 0.287 99 S C 0.893 175.677 174.600 0.308 0.000 1.281 99 S CA 0.761 59.059 58.200 0.164 0.000 1.053 99 S CB -1.640 61.574 63.200 0.023 0.000 1.251 99 S HN 0.465 nan 8.310 nan 0.000 0.659 100 N N 0.117 118.930 118.700 0.189 0.000 2.415 100 N HA 0.273 5.014 4.740 0.001 0.000 0.174 100 N C 0.373 175.965 175.510 0.137 0.000 1.048 100 N CA 0.633 53.773 53.050 0.151 0.000 0.895 100 N CB 0.215 38.749 38.487 0.079 0.000 1.036 100 N HN 0.486 nan 8.380 nan 0.000 0.449 101 L N 0.904 122.195 121.223 0.114 0.000 2.341 101 L HA 0.538 4.879 4.340 0.001 0.000 0.267 101 L C -0.600 176.332 176.870 0.103 0.000 1.009 101 L CA -0.628 54.272 54.840 0.099 0.000 0.819 101 L CB 2.462 44.571 42.059 0.083 0.000 1.323 101 L HN -0.218 nan 8.230 nan 0.000 0.425 102 L N 2.008 123.320 121.223 0.148 0.000 2.362 102 L HA 0.657 4.997 4.340 0.001 0.000 0.271 102 L C -0.787 176.317 176.870 0.391 0.000 1.002 102 L CA -0.805 54.100 54.840 0.108 0.000 0.818 102 L CB 2.647 44.586 42.059 -0.201 0.000 1.298 102 L HN 0.288 nan 8.230 nan 0.000 0.420 103 V N 2.011 122.161 119.914 0.393 0.000 2.628 103 V HA 0.736 4.857 4.120 0.001 0.000 0.306 103 V C -0.372 175.846 176.094 0.206 0.000 1.045 103 V CA -0.153 62.270 62.300 0.204 0.000 0.905 103 V CB 2.211 33.956 31.823 -0.130 0.000 0.997 103 V HN 0.875 nan 8.190 nan 0.000 0.436 104 S N 5.169 121.032 115.700 0.271 0.000 2.542 104 S HA 0.924 5.394 4.470 0.001 0.000 0.293 104 S C -0.501 174.190 174.600 0.150 0.000 1.089 104 S CA -0.335 58.021 58.200 0.259 0.000 0.961 104 S CB 1.873 65.360 63.200 0.478 0.000 1.062 104 S HN 1.601 nan 8.310 nan 0.000 0.483 105 A N 1.360 124.191 122.820 0.018 0.000 2.303 105 A HA 0.829 5.149 4.320 0.001 0.000 0.320 105 A C -0.098 177.377 177.584 -0.182 0.000 1.192 105 A CA -0.687 51.326 52.037 -0.040 0.000 0.821 105 A CB 1.259 20.270 19.000 0.018 0.000 1.188 105 A HN 0.967 nan 8.150 nan 0.000 0.492 106 S N 0.816 116.369 115.700 -0.245 0.000 2.568 106 S HA 0.432 4.903 4.470 0.001 0.000 0.293 106 S C 0.054 174.572 174.600 -0.137 0.000 1.089 106 S CA -0.535 57.454 58.200 -0.352 0.000 0.945 106 S CB 1.232 63.954 63.200 -0.797 0.000 1.077 106 S HN 0.589 nan 8.310 nan 0.000 0.485 107 D N 1.643 121.942 120.400 -0.169 0.000 2.311 107 D HA -0.088 4.552 4.640 0.001 0.000 0.212 107 D C 1.138 177.506 176.300 0.113 0.000 0.972 107 D CA 1.190 55.151 54.000 -0.064 0.000 0.887 107 D CB -0.140 40.492 40.800 -0.280 0.000 0.915 107 D HN 0.764 nan 8.370 nan 0.000 0.497 108 D N 0.209 120.638 120.400 0.048 0.000 2.352 108 D HA -0.103 4.538 4.640 0.001 0.000 0.232 108 D C 0.301 176.673 176.300 0.119 0.000 1.055 108 D CA 0.170 54.230 54.000 0.101 0.000 0.891 108 D CB -0.191 40.684 40.800 0.126 0.000 0.897 108 D HN 0.109 nan 8.370 nan 0.000 0.529 109 K N -1.787 118.691 120.400 0.130 0.000 3.509 109 K HA -0.148 4.172 4.320 0.001 0.000 0.302 109 K C 0.066 176.771 176.600 0.176 0.000 1.355 109 K CA 1.241 57.623 56.287 0.159 0.000 0.953 109 K CB -2.591 29.996 32.500 0.145 0.000 1.321 109 K HN 0.552 nan 8.250 nan 0.000 0.461 110 T N -1.413 113.225 114.554 0.140 0.000 2.930 110 T HA 0.768 5.119 4.350 0.001 0.000 0.290 110 T C -0.218 174.542 174.700 0.100 0.000 1.052 110 T CA -1.123 61.042 62.100 0.109 0.000 1.017 110 T CB 2.007 70.926 68.868 0.085 0.000 1.137 110 T HN 0.079 nan 8.240 nan 0.000 0.511 111 L N 0.690 121.879 121.223 -0.056 0.000 2.322 111 L HA 0.684 5.025 4.340 0.001 0.000 0.269 111 L C 0.115 176.899 176.870 -0.143 0.000 1.012 111 L CA -0.816 53.988 54.840 -0.059 0.000 0.815 111 L CB 1.800 43.675 42.059 -0.306 0.000 1.295 111 L HN 0.668 nan 8.230 nan 0.000 0.438 112 K N 2.048 122.376 120.400 -0.120 0.000 2.378 112 K HA 0.635 4.956 4.320 0.001 0.000 0.252 112 K C -1.337 174.907 176.600 -0.594 0.000 0.931 112 K CA -0.516 55.440 56.287 -0.553 0.000 0.794 112 K CB 2.361 34.238 32.500 -1.040 0.000 1.181 112 K HN 0.396 nan 8.250 nan 0.000 0.425 113 I N 2.246 122.458 120.570 -0.597 0.000 2.353 113 I HA 0.332 4.503 4.170 0.001 0.000 0.293 113 I C -0.895 174.934 176.117 -0.480 0.000 0.992 113 I CA -0.645 60.448 61.300 -0.345 0.000 1.268 113 I CB 0.736 38.650 38.000 -0.143 0.000 1.387 113 I HN 0.403 nan 8.210 nan 0.000 0.478 114 W N 4.071 125.356 121.300 -0.026 0.000 2.632 114 W HA 0.336 4.996 4.660 0.001 0.000 0.328 114 W C -0.285 176.207 176.519 -0.045 0.000 1.044 114 W CA -0.629 56.680 57.345 -0.061 0.000 1.225 114 W CB 1.010 30.409 29.460 -0.102 0.000 1.396 114 W HN 0.381 nan 8.180 nan 0.000 0.499 115 D N 1.430 121.937 120.400 0.180 0.000 2.325 115 D HA 0.161 4.802 4.640 0.001 0.000 0.251 115 D C 0.698 177.038 176.300 0.068 0.000 1.196 115 D CA -0.033 54.027 54.000 0.099 0.000 0.866 115 D CB 1.496 42.330 40.800 0.057 0.000 1.101 115 D HN 0.192 nan 8.370 nan 0.000 0.476 116 V N 3.141 123.071 119.914 0.026 0.000 2.358 116 V HA -0.196 3.925 4.120 0.001 0.000 0.246 116 V C 2.254 178.276 176.094 -0.119 0.000 1.047 116 V CA 1.585 63.843 62.300 -0.071 0.000 1.035 116 V CB -0.444 31.354 31.823 -0.043 0.000 0.658 116 V HN 0.617 nan 8.190 nan 0.000 0.452 117 S N 0.845 116.505 115.700 -0.067 0.000 2.359 117 S HA -0.198 4.273 4.470 0.001 0.000 0.224 117 S C 2.124 176.675 174.600 -0.081 0.000 1.035 117 S CA 1.969 60.122 58.200 -0.079 0.000 1.018 117 S CB -0.307 62.879 63.200 -0.024 0.000 0.876 117 S HN 0.817 nan 8.310 nan 0.000 0.448 118 S N -0.270 115.403 115.700 -0.044 0.000 2.503 118 S HA 0.367 4.838 4.470 0.001 0.000 0.217 118 S C 1.580 176.157 174.600 -0.038 0.000 0.999 118 S CA 0.761 58.940 58.200 -0.035 0.000 0.914 118 S CB 0.064 63.260 63.200 -0.007 0.000 0.782 118 S HN 0.807 nan 8.310 nan 0.000 0.520 119 G N 1.429 110.206 108.800 -0.038 0.000 2.168 119 G HA2 -0.327 3.634 3.960 0.001 0.000 0.263 119 G HA3 -0.327 3.634 3.960 0.001 0.000 0.263 119 G C -0.037 174.950 174.900 0.144 0.000 0.977 119 G CA 0.571 45.658 45.100 -0.020 0.000 0.659 119 G HN 0.747 nan 8.290 nan 0.000 0.533 120 K N 0.066 120.552 120.400 0.143 0.000 2.218 120 K HA 0.460 4.781 4.320 0.001 0.000 0.276 120 K C 0.684 177.396 176.600 0.187 0.000 1.022 120 K CA -0.402 55.973 56.287 0.146 0.000 0.946 120 K CB 0.603 33.134 32.500 0.052 0.000 1.000 120 K HN 0.273 nan 8.250 nan 0.000 0.468 121 C N 7.004 126.332 119.300 0.047 0.000 2.540 121 C HA 0.193 4.653 4.460 0.001 0.000 0.377 121 C C 1.625 176.456 174.990 -0.266 0.000 1.274 121 C CA -0.591 58.186 59.018 -0.401 0.000 1.718 121 C CB -1.612 25.752 27.740 -0.626 0.000 2.391 121 C HN 0.936 nan 8.230 nan 0.000 0.565 122 L N 4.043 125.113 121.223 -0.255 0.000 2.095 122 L HA 0.176 4.517 4.340 0.001 0.000 0.204 122 L C 0.976 177.733 176.870 -0.189 0.000 1.080 122 L CA 1.150 55.892 54.840 -0.162 0.000 0.759 122 L CB -0.470 41.534 42.059 -0.092 0.000 0.914 122 L HN 0.555 nan 8.230 nan 0.000 0.439 123 K N -0.213 120.021 120.400 -0.276 0.000 2.546 123 K HA 0.419 4.740 4.320 0.001 0.000 0.264 123 K C -1.132 175.271 176.600 -0.329 0.000 0.937 123 K CA -0.302 55.846 56.287 -0.232 0.000 0.833 123 K CB 2.301 34.698 32.500 -0.172 0.000 1.378 123 K HN -0.287 nan 8.250 nan 0.000 0.432 124 T N 2.139 116.534 114.554 -0.265 0.000 2.779 124 T HA 0.443 4.794 4.350 0.001 0.000 0.280 124 T C -0.495 174.062 174.700 -0.238 0.000 0.987 124 T CA -0.621 61.312 62.100 -0.278 0.000 0.966 124 T CB 0.727 69.465 68.868 -0.218 0.000 0.933 124 T HN 0.099 nan 8.240 nan 0.000 0.442 125 L N 4.773 125.782 121.223 -0.357 0.000 2.270 125 L HA 0.400 4.741 4.340 0.001 0.000 0.286 125 L C 0.371 177.025 176.870 -0.360 0.000 1.059 125 L CA -0.100 54.397 54.840 -0.572 0.000 0.839 125 L CB 0.292 41.539 42.059 -1.354 0.000 1.221 125 L HN 0.327 nan 8.230 nan 0.000 0.431 126 K N 2.098 122.508 120.400 0.016 0.000 2.182 126 K HA 0.821 5.142 4.320 0.001 0.000 0.262 126 K C 0.643 177.446 176.600 0.338 0.000 0.957 126 K CA -0.091 56.291 56.287 0.157 0.000 0.842 126 K CB 2.272 34.824 32.500 0.087 0.000 1.099 126 K HN 0.647 nan 8.250 nan 0.000 0.438 127 G N 1.484 110.456 108.800 0.286 0.000 3.724 127 G HA2 -0.109 3.852 3.960 0.001 0.000 0.212 127 G HA3 -0.109 3.852 3.960 0.001 0.000 0.212 127 G C -0.055 174.905 174.900 0.101 0.000 0.928 127 G CA -0.441 44.747 45.100 0.146 0.000 0.879 127 G HN 0.545 nan 8.290 nan 0.000 0.424 128 H N 1.456 120.670 119.070 0.241 0.000 2.836 128 H HA 0.370 4.927 4.556 0.001 0.000 0.368 128 H C 1.379 176.773 175.328 0.110 0.000 1.164 128 H CA 1.310 57.458 56.048 0.167 0.000 1.425 128 H CB 1.587 31.476 29.762 0.211 0.000 1.414 128 H HN 0.341 nan 8.280 nan 0.000 0.614 129 S N 0.939 116.775 115.700 0.227 0.000 2.593 129 S HA 0.126 4.597 4.470 0.001 0.000 0.236 129 S C 0.503 175.146 174.600 0.072 0.000 0.991 129 S CA -0.489 57.781 58.200 0.116 0.000 0.963 129 S CB 0.351 63.596 63.200 0.076 0.000 0.865 129 S HN 0.601 nan 8.310 nan 0.000 0.488 130 N N 0.009 118.762 118.700 0.089 0.000 3.308 130 N HA 0.271 5.012 4.740 0.001 0.000 0.276 130 N C -1.628 173.919 175.510 0.062 0.000 1.533 130 N CA -0.865 52.176 53.050 -0.015 0.000 0.878 130 N CB 0.239 38.697 38.487 -0.047 0.000 1.566 130 N HN 0.223 nan 8.380 nan 0.000 0.546 131 Y N 0.370 120.647 120.300 -0.038 0.000 2.895 131 Y HA -0.013 4.537 4.550 0.001 0.000 0.334 131 Y C 0.636 176.543 175.900 0.012 0.000 1.261 131 Y CA -0.441 57.604 58.100 -0.092 0.000 1.560 131 Y CB 0.265 38.520 38.460 -0.342 0.000 1.253 131 Y HN -0.006 nan 8.280 nan 0.000 0.582 132 V N 5.706 125.716 119.914 0.159 0.000 2.432 132 V HA -0.025 4.096 4.120 0.001 0.000 0.275 132 V C 0.150 176.346 176.094 0.170 0.000 1.043 132 V CA -0.133 62.216 62.300 0.082 0.000 0.925 132 V CB 0.924 32.782 31.823 0.059 0.000 0.985 132 V HN 0.799 nan 8.190 nan 0.000 0.466 133 F N 3.871 123.862 119.950 0.067 0.000 2.602 133 F HA 0.310 4.838 4.527 0.001 0.000 0.284 133 F C 0.922 176.792 175.800 0.116 0.000 1.111 133 F CA -0.056 58.013 58.000 0.116 0.000 1.405 133 F CB 0.706 39.838 39.000 0.221 0.000 1.121 133 F HN 0.630 nan 8.300 nan 0.000 0.603 134 C N -0.269 119.191 119.300 0.266 0.000 3.086 134 C HA 0.791 5.252 4.460 0.001 0.000 0.311 134 C C -0.589 174.529 174.990 0.213 0.000 1.260 134 C CA -1.308 57.851 59.018 0.234 0.000 1.426 134 C CB 0.806 28.733 27.740 0.311 0.000 1.826 134 C HN 0.553 nan 8.230 nan 0.000 0.474 135 C N 1.554 120.990 119.300 0.227 0.000 3.311 135 C HA 0.938 5.399 4.460 0.001 0.000 0.325 135 C C -1.450 173.695 174.990 0.258 0.000 1.352 135 C CA -0.301 58.839 59.018 0.204 0.000 1.308 135 C CB 1.383 29.196 27.740 0.121 0.000 1.619 135 C HN 1.169 nan 8.230 nan 0.000 0.469 136 N N -0.375 118.476 118.700 0.252 0.000 2.815 136 N HA 0.526 5.266 4.740 0.001 0.000 0.253 136 N C -1.831 173.905 175.510 0.376 0.000 1.202 136 N CA -0.328 52.949 53.050 0.379 0.000 0.925 136 N CB 1.511 40.294 38.487 0.493 0.000 1.622 136 N HN 0.743 nan 8.380 nan 0.000 0.497 137 F N 1.247 121.409 119.950 0.354 0.000 2.371 137 F HA 0.302 4.830 4.527 0.001 0.000 0.329 137 F C 1.429 177.295 175.800 0.109 0.000 1.107 137 F CA -0.511 57.631 58.000 0.238 0.000 1.137 137 F CB 0.713 39.808 39.000 0.158 0.000 1.214 137 F HN 0.412 nan 8.300 nan 0.000 0.536 138 N N 2.246 120.824 118.700 -0.204 0.000 2.424 138 N HA 0.171 4.912 4.740 0.001 0.000 0.257 138 N C -2.393 173.010 175.510 -0.179 0.000 1.250 138 N CA -1.823 50.768 53.050 -0.765 0.000 0.946 138 N CB 0.072 37.673 38.487 -1.476 0.000 1.175 138 N HN 0.146 nan 8.380 nan 0.000 0.477 139 P HA -0.167 nan 4.420 nan 0.000 0.216 139 P C 0.996 178.272 177.300 -0.040 0.000 1.153 139 P CA 1.994 65.070 63.100 -0.040 0.000 0.858 139 P CB 0.127 31.798 31.700 -0.048 0.000 0.789 140 Q N -1.428 118.330 119.800 -0.071 0.000 2.291 140 Q HA -0.007 4.334 4.340 0.001 0.000 0.205 140 Q C 0.612 176.600 176.000 -0.020 0.000 0.970 140 Q CA 0.945 56.722 55.803 -0.044 0.000 0.876 140 Q CB -0.346 28.361 28.738 -0.053 0.000 0.935 140 Q HN 0.051 nan 8.270 nan 0.000 0.455 141 S N 1.065 116.768 115.700 0.005 0.000 3.748 141 S HA -0.127 4.344 4.470 0.001 0.000 0.329 141 S C 0.534 175.230 174.600 0.160 0.000 1.104 141 S CA 0.732 59.004 58.200 0.120 0.000 0.954 141 S CB -1.635 61.499 63.200 -0.110 0.000 0.910 141 S HN 0.725 nan 8.310 nan 0.000 0.494 142 N N 0.610 119.364 118.700 0.090 0.000 2.280 142 N HA 0.179 4.920 4.740 0.001 0.000 0.192 142 N C 0.150 175.727 175.510 0.112 0.000 1.109 142 N CA 0.077 53.185 53.050 0.097 0.000 0.855 142 N CB 0.217 38.731 38.487 0.044 0.000 0.974 142 N HN 0.578 nan 8.380 nan 0.000 0.482 143 L N 0.568 121.850 121.223 0.098 0.000 2.371 143 L HA 0.593 4.934 4.340 0.001 0.000 0.262 143 L C -0.760 176.196 176.870 0.143 0.000 1.006 143 L CA -0.938 53.971 54.840 0.116 0.000 0.818 143 L CB 2.542 44.651 42.059 0.083 0.000 1.354 143 L HN -0.161 nan 8.230 nan 0.000 0.415 144 I N 1.456 122.147 120.570 0.202 0.000 2.569 144 I HA 0.488 4.659 4.170 0.001 0.000 0.296 144 I C -0.844 175.539 176.117 0.444 0.000 1.028 144 I CA -0.839 60.559 61.300 0.163 0.000 1.082 144 I CB 2.637 40.555 38.000 -0.137 0.000 1.264 144 I HN 0.194 nan 8.210 nan 0.000 0.429 145 V N 5.551 125.722 119.914 0.428 0.000 2.513 145 V HA 0.739 4.860 4.120 0.001 0.000 0.299 145 V C -0.324 175.935 176.094 0.275 0.000 1.035 145 V CA -0.009 62.448 62.300 0.261 0.000 0.889 145 V CB 1.971 33.712 31.823 -0.138 0.000 0.988 145 V HN 0.871 nan 8.190 nan 0.000 0.440 146 S N 4.338 120.251 115.700 0.355 0.000 2.599 146 S HA 0.955 5.426 4.470 0.001 0.000 0.287 146 S C -0.332 174.447 174.600 0.298 0.000 1.105 146 S CA -0.246 58.182 58.200 0.380 0.000 0.899 146 S CB 1.936 65.518 63.200 0.638 0.000 1.100 146 S HN 1.407 nan 8.310 nan 0.000 0.482 147 G N -0.205 108.714 108.800 0.198 0.000 2.571 147 G HA2 0.664 4.625 3.960 0.001 0.000 0.304 147 G HA3 0.664 4.625 3.960 0.001 0.000 0.304 147 G C -1.102 173.806 174.900 0.014 0.000 1.314 147 G CA -0.625 44.545 45.100 0.117 0.000 0.975 147 G HN 1.003 nan 8.290 nan 0.000 0.485 148 S N 0.473 116.135 115.700 -0.063 0.000 2.627 148 S HA 0.528 4.999 4.470 0.001 0.000 0.283 148 S C 0.418 175.081 174.600 0.106 0.000 1.127 148 S CA -0.678 57.486 58.200 -0.060 0.000 0.863 148 S CB 1.077 63.975 63.200 -0.503 0.000 1.121 148 S HN 0.420 nan 8.310 nan 0.000 0.479 149 F N 1.314 121.238 119.950 -0.044 0.000 2.408 149 F HA -0.081 4.446 4.527 0.000 0.000 0.300 149 F C 2.028 177.776 175.800 -0.087 0.000 1.090 149 F CA 1.309 59.253 58.000 -0.094 0.000 1.427 149 F CB 0.109 39.046 39.000 -0.105 0.000 1.070 149 F HN 0.761 nan 8.300 nan 0.000 0.549 150 D N 0.136 120.601 120.400 0.109 0.000 2.378 150 D HA -0.178 4.463 4.640 0.001 0.000 0.227 150 D C 0.481 176.812 176.300 0.052 0.000 1.012 150 D CA 0.829 54.875 54.000 0.077 0.000 0.905 150 D CB -0.707 40.170 40.800 0.128 0.000 0.895 150 D HN 0.520 nan 8.370 nan 0.000 0.532 151 E N -1.650 118.564 120.200 0.025 0.000 4.028 151 E HA -0.204 4.147 4.350 0.001 0.000 0.343 151 E C -0.294 176.353 176.600 0.078 0.000 0.700 151 E CA 0.930 57.350 56.400 0.034 0.000 1.288 151 E CB -2.132 27.582 29.700 0.024 0.000 1.677 151 E HN 0.547 nan 8.360 nan 0.000 0.424 152 S N -0.219 115.539 115.700 0.096 0.000 2.651 152 S HA 0.689 5.160 4.470 0.001 0.000 0.291 152 S C 0.079 174.747 174.600 0.114 0.000 1.141 152 S CA -0.796 57.452 58.200 0.079 0.000 1.027 152 S CB 2.625 65.871 63.200 0.077 0.000 1.043 152 S HN 0.077 nan 8.310 nan 0.000 0.530 153 V N 1.910 121.806 119.914 -0.030 0.000 2.483 153 V HA 0.563 4.684 4.120 0.001 0.000 0.295 153 V C 0.085 176.105 176.094 -0.124 0.000 1.035 153 V CA -0.704 61.562 62.300 -0.057 0.000 0.896 153 V CB 1.344 33.005 31.823 -0.271 0.000 0.986 153 V HN 0.886 nan 8.190 nan 0.000 0.447 154 R N 3.946 124.417 120.500 -0.049 0.000 2.740 154 R HA 0.753 5.094 4.340 0.001 0.000 0.282 154 R C -1.313 174.778 176.300 -0.348 0.000 0.969 154 R CA -0.739 55.133 56.100 -0.380 0.000 0.918 154 R CB 2.435 32.261 30.300 -0.790 0.000 1.175 154 R HN 0.581 nan 8.270 nan 0.000 0.464 155 I N 1.450 121.739 120.570 -0.468 0.000 2.465 155 I HA 0.411 4.582 4.170 0.001 0.000 0.291 155 I C -1.146 174.795 176.117 -0.293 0.000 1.014 155 I CA -0.592 60.598 61.300 -0.183 0.000 1.093 155 I CB 1.420 39.386 38.000 -0.057 0.000 1.267 155 I HN 0.396 nan 8.210 nan 0.000 0.431 156 W N 3.558 124.872 121.300 0.023 0.000 2.819 156 W HA 0.371 5.032 4.660 0.001 0.000 0.337 156 W C -0.485 176.042 176.519 0.013 0.000 1.077 156 W CA -0.583 56.760 57.345 -0.003 0.000 1.226 156 W CB 1.028 30.474 29.460 -0.023 0.000 1.419 156 W HN 0.320 nan 8.180 nan 0.000 0.502 157 D N 0.945 121.489 120.400 0.239 0.000 2.343 157 D HA 0.162 4.803 4.640 0.001 0.000 0.255 157 D C 0.762 177.149 176.300 0.145 0.000 1.187 157 D CA 0.126 54.220 54.000 0.157 0.000 0.875 157 D CB 1.638 42.502 40.800 0.107 0.000 1.136 157 D HN 0.175 nan 8.370 nan 0.000 0.469 158 V N 4.705 124.699 119.914 0.133 0.000 2.307 158 V HA -0.207 3.914 4.120 0.001 0.000 0.245 158 V C 2.240 178.390 176.094 0.093 0.000 1.045 158 V CA 1.526 63.905 62.300 0.131 0.000 1.024 158 V CB -0.410 31.548 31.823 0.225 0.000 0.651 158 V HN 0.633 nan 8.190 nan 0.000 0.449 159 K N 0.416 120.866 120.400 0.083 0.000 2.032 159 K HA -0.179 4.142 4.320 0.001 0.000 0.209 159 K C 2.115 178.739 176.600 0.040 0.000 1.048 159 K CA 2.074 58.394 56.287 0.056 0.000 0.927 159 K CB -0.442 32.086 32.500 0.048 0.000 0.712 159 K HN 0.698 nan 8.250 nan 0.000 0.441 160 T N -3.474 111.108 114.554 0.047 0.000 3.037 160 T HA 0.167 4.517 4.350 0.001 0.000 0.251 160 T C 1.333 176.055 174.700 0.038 0.000 1.079 160 T CA 0.438 62.561 62.100 0.038 0.000 1.067 160 T CB 0.484 69.378 68.868 0.043 0.000 0.948 160 T HN 0.334 nan 8.240 nan 0.000 0.496 161 G N 1.278 110.110 108.800 0.052 0.000 2.198 161 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 161 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 161 G C -0.162 174.831 174.900 0.155 0.000 1.025 161 G CA 0.291 45.414 45.100 0.039 0.000 0.769 161 G HN 0.658 nan 8.290 nan 0.000 0.507 162 K N -0.797 119.731 120.400 0.213 0.000 2.156 162 K HA 0.654 4.974 4.320 0.001 0.000 0.250 162 K C 0.257 177.027 176.600 0.284 0.000 0.955 162 K CA -0.884 55.550 56.287 0.245 0.000 0.855 162 K CB 1.514 34.080 32.500 0.109 0.000 1.101 162 K HN 0.282 nan 8.250 nan 0.000 0.434 163 C N 4.125 123.480 119.300 0.091 0.000 2.482 163 C HA 0.279 4.739 4.460 0.001 0.000 0.378 163 C C 1.509 176.346 174.990 -0.255 0.000 1.284 163 C CA -0.448 58.337 59.018 -0.389 0.000 1.826 163 C CB -1.567 25.710 27.740 -0.772 0.000 2.473 163 C HN 0.811 nan 8.230 nan 0.000 0.562 164 L N 3.985 125.065 121.223 -0.239 0.000 2.168 164 L HA 0.209 4.550 4.340 0.001 0.000 0.203 164 L C 0.981 177.748 176.870 -0.173 0.000 1.078 164 L CA 1.036 55.794 54.840 -0.136 0.000 0.780 164 L CB -0.340 41.679 42.059 -0.066 0.000 0.939 164 L HN 0.618 nan 8.230 nan 0.000 0.451 165 K N -0.368 119.879 120.400 -0.255 0.000 2.523 165 K HA 0.414 4.735 4.320 0.001 0.000 0.257 165 K C -1.252 175.153 176.600 -0.326 0.000 0.932 165 K CA -0.404 55.744 56.287 -0.231 0.000 0.812 165 K CB 2.496 34.893 32.500 -0.172 0.000 1.326 165 K HN -0.269 nan 8.250 nan 0.000 0.433 166 T N 2.920 117.309 114.554 -0.276 0.000 2.786 166 T HA 0.413 4.764 4.350 0.001 0.000 0.283 166 T C -0.291 174.263 174.700 -0.244 0.000 0.992 166 T CA -0.671 61.257 62.100 -0.286 0.000 0.954 166 T CB 0.471 69.194 68.868 -0.241 0.000 0.934 166 T HN 0.260 nan 8.240 nan 0.000 0.440 167 L N 5.575 126.611 121.223 -0.312 0.000 2.272 167 L HA 0.385 4.726 4.340 0.001 0.000 0.289 167 L C -1.817 174.877 176.870 -0.294 0.000 1.032 167 L CA -2.410 52.191 54.840 -0.399 0.000 0.810 167 L CB 1.241 42.792 42.059 -0.847 0.000 1.205 167 L HN 0.356 nan 8.230 nan 0.000 0.422 168 P HA 0.031 nan 4.420 nan 0.000 0.235 168 P C 0.580 177.866 177.300 -0.025 0.000 1.720 168 P CA -0.006 63.058 63.100 -0.060 0.000 1.003 168 P CB 0.500 32.191 31.700 -0.014 0.000 1.968 169 A N 0.890 123.652 122.820 -0.098 0.000 2.016 169 A HA -0.023 4.298 4.320 0.001 0.000 0.217 169 A C 0.497 177.962 177.584 -0.199 0.000 1.162 169 A CA 1.204 53.190 52.037 -0.084 0.000 0.662 169 A CB -0.587 18.283 19.000 -0.217 0.000 0.812 169 A HN 0.450 nan 8.150 nan 0.000 0.450 170 H N -3.286 115.845 119.070 0.101 0.000 2.948 170 H HA 0.401 4.958 4.556 0.001 0.000 0.315 170 H C -0.028 175.312 175.328 0.019 0.000 1.360 170 H CA -0.068 56.018 56.048 0.062 0.000 1.125 170 H CB 1.413 31.199 29.762 0.040 0.000 1.844 170 H HN 0.092 nan 8.280 nan 0.000 0.529 171 S N -0.159 115.628 115.700 0.145 0.000 2.741 171 S HA 0.358 4.829 4.470 0.001 0.000 0.247 171 S C -0.336 174.270 174.600 0.010 0.000 1.050 171 S CA -0.385 57.848 58.200 0.055 0.000 1.025 171 S CB 0.244 63.466 63.200 0.036 0.000 0.897 171 S HN 0.484 nan 8.310 nan 0.000 0.508 172 D N 0.706 121.103 120.400 -0.004 0.000 2.665 172 D HA 0.415 5.056 4.640 0.001 0.000 0.287 172 D C -3.242 172.953 176.300 -0.175 0.000 1.266 172 D CA -1.538 52.400 54.000 -0.104 0.000 0.830 172 D CB 1.605 42.360 40.800 -0.076 0.000 1.356 172 D HN -0.138 nan 8.370 nan 0.000 0.437 173 P HA 0.010 nan 4.420 nan 0.000 0.264 173 P C -0.395 176.718 177.300 -0.312 0.000 1.183 173 P CA 0.010 62.799 63.100 -0.518 0.000 0.763 173 P CB 0.501 31.430 31.700 -1.285 0.000 0.807 174 V N 3.404 123.186 119.914 -0.220 0.000 2.408 174 V HA 0.047 4.168 4.120 0.001 0.000 0.267 174 V C 1.464 177.475 176.094 -0.138 0.000 1.047 174 V CA 0.596 62.793 62.300 -0.172 0.000 0.937 174 V CB 0.616 32.424 31.823 -0.026 0.000 0.999 174 V HN 0.680 nan 8.190 nan 0.000 0.472 175 S N 3.228 118.840 115.700 -0.147 0.000 2.478 175 S HA 0.499 4.970 4.470 0.001 0.000 0.222 175 S C 0.618 175.337 174.600 0.199 0.000 1.008 175 S CA 0.366 58.547 58.200 -0.032 0.000 0.928 175 S CB 0.354 63.492 63.200 -0.104 0.000 0.781 175 S HN 1.217 nan 8.310 nan 0.000 0.518 176 A N 0.604 123.463 122.820 0.066 0.000 2.605 176 A HA 0.665 4.986 4.320 0.001 0.000 0.294 176 A C -1.123 176.478 177.584 0.028 0.000 1.062 176 A CA -0.437 51.628 52.037 0.046 0.000 0.682 176 A CB 1.340 20.225 19.000 -0.192 0.000 1.278 176 A HN 1.129 nan 8.150 nan 0.000 0.410 177 V N -0.508 119.455 119.914 0.082 0.000 2.808 177 V HA 0.925 5.045 4.120 0.001 0.000 0.308 177 V C -0.995 175.204 176.094 0.175 0.000 1.099 177 V CA -0.513 61.839 62.300 0.086 0.000 0.920 177 V CB 1.428 33.291 31.823 0.066 0.000 1.014 177 V HN 1.685 nan 8.190 nan 0.000 0.425 178 H N 3.020 122.102 119.070 0.019 0.000 3.086 178 H HA 0.691 5.248 4.556 0.001 0.000 0.353 178 H C -1.953 173.495 175.328 0.201 0.000 1.134 178 H CA -0.798 55.348 56.048 0.163 0.000 1.248 178 H CB 1.771 31.648 29.762 0.192 0.000 1.878 178 H HN 0.684 nan 8.280 nan 0.000 0.527 179 F N 3.468 123.339 119.950 -0.133 0.000 2.375 179 F HA 0.202 4.730 4.527 0.002 0.000 0.333 179 F C 1.298 176.845 175.800 -0.421 0.000 1.104 179 F CA -0.325 57.589 58.000 -0.145 0.000 1.149 179 F CB 0.705 39.651 39.000 -0.091 0.000 1.190 179 F HN 0.681 nan 8.300 nan 0.000 0.533 180 N N 2.586 121.042 118.700 -0.407 0.000 2.322 180 N HA 0.044 4.785 4.740 0.001 0.000 0.270 180 N C 0.887 176.220 175.510 -0.296 0.000 1.286 180 N CA -0.448 52.129 53.050 -0.787 0.000 0.948 180 N CB 0.142 37.715 38.487 -1.524 0.000 1.164 180 N HN 0.719 nan 8.380 nan 0.000 0.551 181 R N -1.635 118.721 120.500 -0.241 0.000 2.237 181 R HA -0.085 4.256 4.340 0.001 0.000 0.219 181 R C -0.298 175.951 176.300 -0.085 0.000 1.080 181 R CA 1.705 57.745 56.100 -0.099 0.000 0.995 181 R CB -0.572 29.691 30.300 -0.061 0.000 0.875 181 R HN 0.686 nan 8.270 nan 0.000 0.462 182 D N -1.351 118.982 120.400 -0.111 0.000 2.431 182 D HA 0.166 4.807 4.640 0.001 0.000 0.213 182 D C 1.019 177.275 176.300 -0.073 0.000 1.130 182 D CA 0.231 54.184 54.000 -0.078 0.000 0.834 182 D CB 0.659 41.421 40.800 -0.063 0.000 0.985 182 D HN 0.276 nan 8.370 nan 0.000 0.504 183 G N 0.617 109.374 108.800 -0.071 0.000 2.189 183 G HA2 -0.387 3.574 3.960 0.001 0.000 0.267 183 G HA3 -0.387 3.574 3.960 0.001 0.000 0.267 183 G C 1.283 176.245 174.900 0.103 0.000 0.975 183 G CA 0.956 46.039 45.100 -0.028 0.000 0.644 183 G HN 0.696 nan 8.290 nan 0.000 0.537 184 S N -1.012 114.707 115.700 0.030 0.000 2.436 184 S HA 0.447 4.917 4.470 0.001 0.000 0.228 184 S C 1.013 175.658 174.600 0.076 0.000 1.014 184 S CA 0.748 58.977 58.200 0.047 0.000 0.950 184 S CB 0.206 63.408 63.200 0.003 0.000 0.784 184 S HN 0.599 nan 8.310 nan 0.000 0.504 185 L N 0.854 122.089 121.223 0.021 0.000 2.333 185 L HA 0.649 4.990 4.340 0.001 0.000 0.269 185 L C -0.847 176.086 176.870 0.105 0.000 1.010 185 L CA -0.978 53.880 54.840 0.030 0.000 0.818 185 L CB 1.946 43.911 42.059 -0.156 0.000 1.306 185 L HN 0.136 nan 8.230 nan 0.000 0.430 186 I N 1.825 122.492 120.570 0.162 0.000 2.465 186 I HA 0.399 4.569 4.170 0.001 0.000 0.291 186 I C -0.572 175.737 176.117 0.319 0.000 1.014 186 I CA -0.725 60.630 61.300 0.092 0.000 1.093 186 I CB 2.424 40.348 38.000 -0.127 0.000 1.267 186 I HN 0.202 nan 8.210 nan 0.000 0.431 187 V N 6.168 126.255 119.914 0.290 0.000 2.483 187 V HA 0.703 4.824 4.120 0.001 0.000 0.295 187 V C -0.119 176.042 176.094 0.111 0.000 1.035 187 V CA 0.011 62.351 62.300 0.067 0.000 0.896 187 V CB 1.875 33.454 31.823 -0.407 0.000 0.986 187 V HN 0.869 nan 8.190 nan 0.000 0.447 188 S N 4.540 120.368 115.700 0.212 0.000 2.599 188 S HA 0.908 5.379 4.470 0.001 0.000 0.294 188 S C -0.520 174.158 174.600 0.130 0.000 1.094 188 S CA -0.217 58.119 58.200 0.228 0.000 0.931 188 S CB 1.977 65.471 63.200 0.490 0.000 1.093 188 S HN 1.377 nan 8.310 nan 0.000 0.488 189 S N 0.375 116.028 115.700 -0.077 0.000 2.632 189 S HA 0.896 5.367 4.470 0.001 0.000 0.289 189 S C -0.642 173.662 174.600 -0.495 0.000 1.115 189 S CA -0.707 57.349 58.200 -0.240 0.000 0.889 189 S CB 1.504 64.579 63.200 -0.208 0.000 1.116 189 S HN 1.367 nan 8.310 nan 0.000 0.486 190 S N -0.735 114.664 115.700 -0.502 0.000 2.565 190 S HA 0.488 4.958 4.470 0.001 0.000 0.269 190 S C -0.704 173.736 174.600 -0.266 0.000 1.153 190 S CA -0.615 57.314 58.200 -0.452 0.000 0.835 190 S CB 0.536 63.305 63.200 -0.718 0.000 1.122 190 S HN 0.666 nan 8.310 nan 0.000 0.462 191 Y N 1.657 121.778 120.300 -0.297 0.000 2.651 191 Y HA -0.096 4.454 4.550 0.001 0.000 0.293 191 Y C 2.058 177.863 175.900 -0.157 0.000 1.151 191 Y CA 1.811 59.776 58.100 -0.225 0.000 1.362 191 Y CB -0.154 38.140 38.460 -0.277 0.000 0.973 191 Y HN 0.794 nan 8.280 nan 0.000 0.561 192 D N -1.536 118.854 120.400 -0.015 0.000 2.348 192 D HA -0.011 4.629 4.640 0.001 0.000 0.216 192 D C 1.891 178.182 176.300 -0.015 0.000 0.970 192 D CA 1.073 55.076 54.000 0.004 0.000 0.889 192 D CB -0.401 40.431 40.800 0.053 0.000 0.912 192 D HN 0.282 nan 8.370 nan 0.000 0.524 193 G N -0.459 108.304 108.800 -0.061 0.000 2.157 193 G HA2 -0.204 3.757 3.960 0.001 0.000 0.239 193 G HA3 -0.204 3.757 3.960 0.001 0.000 0.239 193 G C -0.063 174.798 174.900 -0.066 0.000 0.982 193 G CA 0.221 45.279 45.100 -0.070 0.000 0.650 193 G HN 0.404 nan 8.290 nan 0.000 0.527 194 L N -0.133 121.067 121.223 -0.038 0.000 2.330 194 L HA 0.711 5.052 4.340 0.001 0.000 0.271 194 L C 0.284 177.141 176.870 -0.022 0.000 1.013 194 L CA -1.210 53.619 54.840 -0.018 0.000 0.816 194 L CB 2.087 44.193 42.059 0.078 0.000 1.287 194 L HN 0.151 nan 8.230 nan 0.000 0.435 195 C N 1.535 120.773 119.300 -0.103 0.000 2.382 195 C HA 0.647 5.108 4.460 0.001 0.000 0.327 195 C C 0.153 175.084 174.990 -0.098 0.000 1.250 195 C CA -0.691 58.267 59.018 -0.101 0.000 1.707 195 C CB 1.262 28.844 27.740 -0.264 0.000 2.272 195 C HN 0.754 nan 8.230 nan 0.000 0.506 196 R N 1.853 122.334 120.500 -0.031 0.000 2.750 196 R HA 0.746 5.087 4.340 0.001 0.000 0.281 196 R C -1.609 174.498 176.300 -0.322 0.000 0.972 196 R CA -0.700 55.243 56.100 -0.262 0.000 0.912 196 R CB 1.937 31.995 30.300 -0.403 0.000 1.187 196 R HN 0.522 nan 8.270 nan 0.000 0.464 197 I N 1.245 121.537 120.570 -0.462 0.000 2.433 197 I HA 0.376 4.547 4.170 0.001 0.000 0.292 197 I C -1.044 174.782 176.117 -0.486 0.000 1.001 197 I CA -0.243 60.888 61.300 -0.283 0.000 1.119 197 I CB 1.219 39.166 38.000 -0.088 0.000 1.289 197 I HN 0.394 nan 8.210 nan 0.000 0.438 198 W N 3.446 124.752 121.300 0.009 0.000 2.761 198 W HA 0.437 5.097 4.660 0.001 0.000 0.340 198 W C -0.398 176.133 176.519 0.021 0.000 1.072 198 W CA -0.678 56.668 57.345 0.000 0.000 1.215 198 W CB 0.985 30.427 29.460 -0.030 0.000 1.420 198 W HN 0.358 nan 8.180 nan 0.000 0.519 199 D N 0.707 121.256 120.400 0.248 0.000 2.317 199 D HA 0.159 4.800 4.640 0.001 0.000 0.252 199 D C 1.051 177.461 176.300 0.182 0.000 1.174 199 D CA 0.376 54.479 54.000 0.173 0.000 0.866 199 D CB 1.358 42.232 40.800 0.123 0.000 1.127 199 D HN 0.313 nan 8.370 nan 0.000 0.467 200 T N 2.931 117.588 114.554 0.172 0.000 2.684 200 T HA -0.182 4.169 4.350 0.001 0.000 0.267 200 T C 1.896 176.674 174.700 0.128 0.000 1.036 200 T CA 1.487 63.697 62.100 0.182 0.000 1.148 200 T CB -0.299 68.730 68.868 0.268 0.000 0.863 200 T HN 0.594 nan 8.240 nan 0.000 0.436 201 A N 1.548 124.430 122.820 0.104 0.000 1.908 201 A HA -0.121 4.199 4.320 0.001 0.000 0.218 201 A C 2.496 180.115 177.584 0.058 0.000 1.181 201 A CA 2.361 54.441 52.037 0.071 0.000 0.627 201 A CB -0.596 18.438 19.000 0.057 0.000 0.818 201 A HN 0.624 nan 8.150 nan 0.000 0.445 202 S N -3.522 112.220 115.700 0.070 0.000 2.506 202 S HA 0.420 4.891 4.470 0.001 0.000 0.219 202 S C 1.452 176.091 174.600 0.065 0.000 1.031 202 S CA 1.136 59.371 58.200 0.058 0.000 0.911 202 S CB 0.168 63.405 63.200 0.061 0.000 0.812 202 S HN 1.964 nan 8.310 nan 0.000 0.497 203 G N 1.080 109.937 108.800 0.096 0.000 2.162 203 G HA2 -0.233 3.727 3.960 0.001 0.000 0.260 203 G HA3 -0.233 3.727 3.960 0.001 0.000 0.260 203 G C -0.091 174.962 174.900 0.256 0.000 0.976 203 G CA 0.213 45.376 45.100 0.106 0.000 0.655 203 G HN 0.564 nan 8.290 nan 0.000 0.533 204 Q N -0.588 119.350 119.800 0.230 0.000 2.306 204 Q HA 0.405 4.746 4.340 0.001 0.000 0.241 204 Q C 0.483 176.619 176.000 0.226 0.000 0.948 204 Q CA -0.201 55.734 55.803 0.220 0.000 0.886 204 Q CB 1.839 30.638 28.738 0.102 0.000 1.227 204 Q HN 0.409 nan 8.270 nan 0.000 0.457 205 C N 3.748 123.055 119.300 0.011 0.000 2.499 205 C HA 0.238 4.699 4.460 0.001 0.000 0.386 205 C C 1.669 176.502 174.990 -0.261 0.000 1.293 205 C CA -0.321 58.410 59.018 -0.479 0.000 1.884 205 C CB -1.092 26.189 27.740 -0.765 0.000 2.509 205 C HN 0.869 nan 8.230 nan 0.000 0.566 206 L N 3.828 124.905 121.223 -0.244 0.000 2.253 206 L HA 0.287 4.628 4.340 0.001 0.000 0.205 206 L C 1.067 177.876 176.870 -0.101 0.000 1.078 206 L CA 0.894 55.681 54.840 -0.088 0.000 0.805 206 L CB -0.319 41.760 42.059 0.032 0.000 0.963 206 L HN 0.628 nan 8.230 nan 0.000 0.459 207 K N -0.713 119.585 120.400 -0.169 0.000 2.568 207 K HA 0.391 4.712 4.320 0.001 0.000 0.273 207 K C -1.367 175.106 176.600 -0.212 0.000 0.951 207 K CA -0.440 55.774 56.287 -0.122 0.000 0.854 207 K CB 2.652 35.169 32.500 0.028 0.000 1.424 207 K HN -0.277 nan 8.250 nan 0.000 0.427 208 T N 2.536 116.982 114.554 -0.180 0.000 2.807 208 T HA 0.511 4.862 4.350 0.001 0.000 0.279 208 T C -0.062 174.525 174.700 -0.187 0.000 0.993 208 T CA -0.668 61.314 62.100 -0.196 0.000 0.970 208 T CB 0.794 69.557 68.868 -0.176 0.000 0.950 208 T HN 0.262 nan 8.240 nan 0.000 0.441 216 P HA 0.108 nan 4.420 nan 0.000 0.265 216 P C -0.384 176.738 177.300 -0.296 0.000 1.187 216 P CA -0.020 62.907 63.100 -0.287 0.000 0.766 216 P CB 0.480 31.870 31.700 -0.517 0.000 0.820 217 V N 2.739 122.472 119.914 -0.301 0.000 2.370 217 V HA 0.142 4.263 4.120 0.001 0.000 0.279 217 V C 1.213 177.132 176.094 -0.292 0.000 1.029 217 V CA 0.220 62.386 62.300 -0.223 0.000 0.870 217 V CB 1.032 32.748 31.823 -0.179 0.000 0.984 217 V HN 0.684 nan 8.190 nan 0.000 0.451 218 S N 3.537 119.118 115.700 -0.199 0.000 2.511 218 S HA 0.346 4.817 4.470 0.001 0.000 0.214 218 S C -0.172 174.459 174.600 0.053 0.000 0.997 218 S CA -0.060 58.044 58.200 -0.160 0.000 0.908 218 S CB 0.172 63.304 63.200 -0.113 0.000 0.803 218 S HN 0.592 nan 8.310 nan 0.000 0.504 219 F N -0.085 119.797 119.950 -0.113 0.000 2.708 219 F HA 0.639 5.166 4.527 0.001 0.000 0.309 219 F C -1.863 173.903 175.800 -0.056 0.000 1.120 219 F CA -0.970 56.978 58.000 -0.086 0.000 0.978 219 F CB 1.572 40.520 39.000 -0.087 0.000 1.283 219 F HN -0.087 nan 8.300 nan 0.000 0.439 220 V N 5.349 124.669 119.914 -0.990 0.000 3.048 220 V HA 0.787 4.908 4.120 0.001 0.000 0.303 220 V C -1.885 173.696 176.094 -0.855 0.000 1.214 220 V CA -0.439 61.462 62.300 -0.664 0.000 0.984 220 V CB 2.374 33.980 31.823 -0.362 0.000 1.054 220 V HN 0.995 nan 8.190 nan 0.000 0.430 221 K N 4.090 124.253 120.400 -0.395 0.000 2.568 221 K HA 0.554 4.875 4.320 0.001 0.000 0.273 221 K C -1.761 174.910 176.600 0.118 0.000 0.951 221 K CA -0.769 55.405 56.287 -0.188 0.000 0.854 221 K CB 1.610 33.952 32.500 -0.264 0.000 1.424 221 K HN 0.357 nan 8.250 nan 0.000 0.427 222 F N 1.805 122.034 119.950 0.465 0.000 2.418 222 F HA 0.170 4.698 4.527 0.002 0.000 0.341 222 F C 1.200 177.105 175.800 0.175 0.000 1.120 222 F CA 0.229 58.419 58.000 0.316 0.000 1.232 222 F CB 1.399 40.555 39.000 0.260 0.000 1.175 222 F HN 0.675 nan 8.300 nan 0.000 0.569 223 S N 2.260 117.978 115.700 0.029 0.000 2.603 223 S HA 0.231 4.702 4.470 0.001 0.000 0.268 223 S C -2.012 172.465 174.600 -0.204 0.000 1.317 223 S CA -1.106 56.631 58.200 -0.772 0.000 1.012 223 S CB 1.190 63.892 63.200 -0.829 0.000 0.926 223 S HN 0.375 nan 8.310 nan 0.000 0.539 224 P HA -0.057 nan 4.420 nan 0.000 0.222 224 P C 0.862 178.157 177.300 -0.009 0.000 1.147 224 P CA 0.940 64.046 63.100 0.009 0.000 0.790 224 P CB -0.203 31.528 31.700 0.052 0.000 0.780 225 N N -0.953 117.718 118.700 -0.049 0.000 2.398 225 N HA 0.051 4.792 4.740 0.001 0.000 0.188 225 N C 1.336 176.806 175.510 -0.066 0.000 1.122 225 N CA 0.765 53.789 53.050 -0.044 0.000 0.866 225 N CB -0.954 37.513 38.487 -0.034 0.000 0.970 225 N HN 0.155 nan 8.380 nan 0.000 0.462 226 G N 0.785 109.558 108.800 -0.046 0.000 2.212 226 G HA2 -0.391 3.570 3.960 0.001 0.000 0.266 226 G HA3 -0.391 3.570 3.960 0.001 0.000 0.266 226 G C 1.029 175.939 174.900 0.016 0.000 0.978 226 G CA 0.710 45.794 45.100 -0.027 0.000 0.632 226 G HN 0.494 nan 8.290 nan 0.000 0.537 227 K N -0.954 119.354 120.400 -0.153 0.000 2.217 227 K HA 0.150 4.471 4.320 0.001 0.000 0.202 227 K C 0.537 177.020 176.600 -0.194 0.000 1.051 227 K CA 0.903 56.992 56.287 -0.331 0.000 0.952 227 K CB 0.113 32.093 32.500 -0.867 0.000 0.736 227 K HN 0.562 nan 8.250 nan 0.000 0.453 228 Y N -0.348 120.090 120.300 0.231 0.000 2.570 228 Y HA 0.460 5.010 4.550 0.001 0.000 0.345 228 Y C -0.208 175.856 175.900 0.273 0.000 1.014 228 Y CA -1.316 56.941 58.100 0.263 0.000 1.063 228 Y CB 1.698 40.298 38.460 0.234 0.000 1.272 228 Y HN -0.235 nan 8.280 nan 0.000 0.477 229 I N 2.805 123.647 120.570 0.453 0.000 2.406 229 I HA 0.248 4.419 4.170 0.001 0.000 0.290 229 I C -1.290 175.066 176.117 0.398 0.000 0.999 229 I CA -0.792 60.649 61.300 0.234 0.000 1.124 229 I CB 1.731 39.701 38.000 -0.049 0.000 1.289 229 I HN 0.324 nan 8.210 nan 0.000 0.441 230 L N 7.230 128.690 121.223 0.395 0.000 2.275 230 L HA 0.768 5.108 4.340 0.001 0.000 0.288 230 L C -0.257 176.720 176.870 0.180 0.000 1.046 230 L CA 0.083 55.101 54.840 0.296 0.000 0.805 230 L CB 1.026 43.163 42.059 0.131 0.000 1.193 230 L HN 0.675 nan 8.230 nan 0.000 0.426 231 A N 4.589 127.538 122.820 0.216 0.000 2.356 231 A HA 0.906 5.227 4.320 0.001 0.000 0.310 231 A C -0.755 176.922 177.584 0.154 0.000 1.075 231 A CA -0.211 51.910 52.037 0.140 0.000 0.746 231 A CB 1.272 20.340 19.000 0.113 0.000 1.221 231 A HN 0.975 nan 8.150 nan 0.000 0.443 232 A N 1.771 124.676 122.820 0.141 0.000 2.312 232 A HA 0.839 5.160 4.320 0.001 0.000 0.326 232 A C 0.349 177.965 177.584 0.055 0.000 1.172 232 A CA 0.087 52.199 52.037 0.124 0.000 0.821 232 A CB 0.454 19.556 19.000 0.170 0.000 1.166 232 A HN 1.531 nan 8.150 nan 0.000 0.493 233 T N -0.315 114.261 114.554 0.037 0.000 2.908 233 T HA 0.548 4.899 4.350 0.001 0.000 0.290 233 T C 0.024 174.698 174.700 -0.044 0.000 1.034 233 T CA -0.666 61.421 62.100 -0.022 0.000 1.010 233 T CB 1.009 69.877 68.868 -0.000 0.000 1.068 233 T HN 0.382 nan 8.240 nan 0.000 0.481 234 L N 2.350 123.517 121.223 -0.093 0.000 2.919 234 L HA 0.221 4.561 4.340 0.001 0.000 0.242 234 L C 0.240 177.070 176.870 -0.066 0.000 1.366 234 L CA 0.034 54.821 54.840 -0.089 0.000 1.212 234 L CB -0.842 41.141 42.059 -0.126 0.000 1.604 234 L HN 0.797 nan 8.230 nan 0.000 0.433 235 D N -2.078 118.288 120.400 -0.056 0.000 2.760 235 D HA 0.015 4.656 4.640 0.001 0.000 0.314 235 D C 0.110 176.370 176.300 -0.066 0.000 1.464 235 D CA -0.573 53.397 54.000 -0.050 0.000 0.797 235 D CB -0.148 40.634 40.800 -0.031 0.000 1.149 235 D HN 0.069 nan 8.370 nan 0.000 0.455 236 N N -0.251 118.377 118.700 -0.121 0.000 2.754 236 N HA -0.127 4.614 4.740 0.001 0.000 0.248 236 N C -0.909 174.536 175.510 -0.110 0.000 1.093 236 N CA 1.124 54.022 53.050 -0.254 0.000 0.699 236 N CB -1.808 36.555 38.487 -0.207 0.000 1.016 236 N HN 0.380 nan 8.380 nan 0.000 0.552 237 T N 0.828 115.400 114.554 0.030 0.000 2.881 237 T HA 0.635 4.986 4.350 0.001 0.000 0.290 237 T C 0.223 175.001 174.700 0.130 0.000 1.000 237 T CA -0.510 61.657 62.100 0.112 0.000 0.978 237 T CB 2.290 71.180 68.868 0.037 0.000 0.997 237 T HN 0.070 nan 8.240 nan 0.000 0.443 238 L N 2.968 124.227 121.223 0.061 0.000 2.329 238 L HA 0.626 4.967 4.340 0.001 0.000 0.279 238 L C -0.058 176.829 176.870 0.029 0.000 1.014 238 L CA -0.778 54.056 54.840 -0.011 0.000 0.814 238 L CB 1.539 43.440 42.059 -0.263 0.000 1.257 238 L HN 0.366 nan 8.230 nan 0.000 0.424 239 K N 3.210 123.665 120.400 0.091 0.000 2.427 239 K HA 0.480 4.801 4.320 0.001 0.000 0.252 239 K C -1.482 175.184 176.600 0.110 0.000 0.931 239 K CA -0.948 55.353 56.287 0.024 0.000 0.793 239 K CB 2.879 35.386 32.500 0.012 0.000 1.211 239 K HN 0.232 nan 8.250 nan 0.000 0.426 240 L N 3.372 124.597 121.223 0.003 0.000 2.260 240 L HA 0.377 4.718 4.340 0.001 0.000 0.289 240 L C -1.506 175.344 176.870 -0.033 0.000 1.057 240 L CA -0.059 54.835 54.840 0.091 0.000 0.811 240 L CB 0.167 42.264 42.059 0.064 0.000 1.184 240 L HN 0.478 nan 8.230 nan 0.000 0.429 241 W N 3.737 125.128 121.300 0.152 0.000 2.496 241 W HA 0.321 4.981 4.660 0.001 0.000 0.327 241 W C 0.146 176.841 176.519 0.293 0.000 1.086 241 W CA -0.441 56.999 57.345 0.159 0.000 1.222 241 W CB 0.897 30.431 29.460 0.122 0.000 1.304 241 W HN 0.431 nan 8.180 nan 0.000 0.547 242 D N 2.353 123.029 120.400 0.459 0.000 2.325 242 D HA -0.074 4.567 4.640 0.001 0.000 0.251 242 D C 0.505 177.026 176.300 0.368 0.000 1.196 242 D CA -0.041 54.223 54.000 0.441 0.000 0.866 242 D CB 0.801 41.780 40.800 0.297 0.000 1.101 242 D HN 0.489 nan 8.370 nan 0.000 0.476 243 Y N 4.566 125.014 120.300 0.247 0.000 2.163 243 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 243 Y C 2.296 178.273 175.900 0.129 0.000 1.136 243 Y CA 2.416 60.629 58.100 0.188 0.000 1.147 243 Y CB -0.586 38.008 38.460 0.223 0.000 0.987 243 Y HN 0.473 nan 8.280 nan 0.000 0.509 244 S N 0.966 116.473 115.700 -0.322 0.000 2.356 244 S HA -0.170 4.301 4.470 0.001 0.000 0.223 244 S C 2.060 176.552 174.600 -0.181 0.000 1.032 244 S CA 1.688 59.677 58.200 -0.352 0.000 1.005 244 S CB -0.508 62.601 63.200 -0.151 0.000 0.867 244 S HN 0.304 nan 8.310 nan 0.000 0.449 245 K N 0.167 120.541 120.400 -0.044 0.000 2.365 245 K HA 0.057 4.378 4.320 0.001 0.000 0.199 245 K C 1.376 178.001 176.600 0.042 0.000 1.045 245 K CA 0.710 57.002 56.287 0.009 0.000 0.962 245 K CB -0.611 31.921 32.500 0.053 0.000 0.759 245 K HN 0.690 nan 8.250 nan 0.000 0.469 246 G N 2.243 111.087 108.800 0.073 0.000 2.203 246 G HA2 -0.291 3.670 3.960 0.001 0.000 0.263 246 G HA3 -0.291 3.670 3.960 0.001 0.000 0.263 246 G C -0.148 174.935 174.900 0.304 0.000 1.012 246 G CA 0.702 45.890 45.100 0.146 0.000 0.749 246 G HN 0.283 nan 8.290 nan 0.000 0.512 247 K N -1.055 119.530 120.400 0.309 0.000 2.385 247 K HA 0.508 4.829 4.320 0.001 0.000 0.248 247 K C -0.049 176.555 176.600 0.007 0.000 0.955 247 K CA -0.722 55.693 56.287 0.214 0.000 0.816 247 K CB 2.283 34.825 32.500 0.070 0.000 1.250 247 K HN 0.227 nan 8.250 nan 0.000 0.434 248 C N 4.100 123.069 119.300 -0.551 0.000 2.566 248 C HA 0.219 4.679 4.460 0.001 0.000 0.393 248 C C 1.708 176.405 174.990 -0.489 0.000 1.309 248 C CA -0.374 58.014 59.018 -1.050 0.000 1.801 248 C CB -1.444 25.413 27.740 -1.473 0.000 2.493 248 C HN 0.792 nan 8.230 nan 0.000 0.575 249 L N 3.594 124.592 121.223 -0.375 0.000 2.200 249 L HA 0.252 4.593 4.340 0.001 0.000 0.200 249 L C 1.001 177.707 176.870 -0.272 0.000 1.072 249 L CA 0.964 55.667 54.840 -0.227 0.000 0.787 249 L CB -0.315 41.669 42.059 -0.126 0.000 0.957 249 L HN 0.629 nan 8.230 nan 0.000 0.459 250 K N -0.939 119.256 120.400 -0.342 0.000 2.502 250 K HA 0.446 4.767 4.320 0.001 0.000 0.257 250 K C -1.210 175.072 176.600 -0.530 0.000 0.938 250 K CA -0.404 55.621 56.287 -0.437 0.000 0.819 250 K CB 2.612 34.835 32.500 -0.462 0.000 1.333 250 K HN -0.251 nan 8.250 nan 0.000 0.434 251 T N 1.536 115.707 114.554 -0.637 0.000 2.861 251 T HA 0.487 4.838 4.350 0.001 0.000 0.287 251 T C -1.470 172.779 174.700 -0.751 0.000 1.003 251 T CA -0.659 61.133 62.100 -0.512 0.000 0.977 251 T CB 0.473 69.165 68.868 -0.292 0.000 0.996 251 T HN 0.307 nan 8.240 nan 0.000 0.448 252 Y N 1.706 121.765 120.300 -0.403 0.000 2.350 252 Y HA 0.610 5.160 4.550 0.001 0.000 0.338 252 Y C 0.873 176.521 175.900 -0.420 0.000 0.961 252 Y CA -0.872 56.813 58.100 -0.691 0.000 1.100 252 Y CB 1.952 39.474 38.460 -1.565 0.000 1.179 252 Y HN 0.786 nan 8.280 nan 0.000 0.454 253 T N -1.625 112.998 114.554 0.116 0.000 2.838 253 T HA 0.800 5.151 4.350 0.001 0.000 0.292 253 T C 0.514 175.540 174.700 0.543 0.000 1.113 253 T CA -0.327 61.969 62.100 0.326 0.000 1.008 253 T CB 1.842 70.806 68.868 0.159 0.000 1.259 253 T HN 1.009 nan 8.240 nan 0.000 0.520 254 G N 0.442 109.478 108.800 0.393 0.000 2.617 254 G HA2 -0.053 3.908 3.960 0.001 0.000 0.197 254 G HA3 -0.053 3.908 3.960 0.001 0.000 0.197 254 G C 0.026 174.964 174.900 0.063 0.000 1.017 254 G CA 0.242 45.510 45.100 0.281 0.000 0.713 254 G HN 1.380 nan 8.290 nan 0.000 0.481 255 H N 0.299 119.144 119.070 -0.374 0.000 2.497 255 H HA 0.858 5.415 4.556 0.002 0.000 0.331 255 H C -0.208 174.972 175.328 -0.246 0.000 1.457 255 H CA -0.776 54.782 56.048 -0.817 0.000 1.459 255 H CB 1.115 30.276 29.762 -1.002 0.000 1.728 255 H HN 0.117 nan 8.280 nan 0.000 0.691 256 K N 0.638 120.841 120.400 -0.328 0.000 2.323 256 K HA 0.236 4.556 4.320 0.001 0.000 0.259 256 K C -1.158 175.292 176.600 -0.250 0.000 0.947 256 K CA -0.627 55.508 56.287 -0.253 0.000 0.819 256 K CB 1.449 33.911 32.500 -0.064 0.000 1.109 256 K HN 0.716 nan 8.250 nan 0.000 0.429 257 N N 2.945 121.482 118.700 -0.271 0.000 2.701 257 N HA 0.066 4.807 4.740 0.001 0.000 0.258 257 N C -0.748 174.717 175.510 -0.075 0.000 1.262 257 N CA 0.053 53.032 53.050 -0.118 0.000 0.780 257 N CB 0.907 39.321 38.487 -0.123 0.000 1.380 257 N HN 0.590 nan 8.380 nan 0.000 0.548 258 E N 1.220 121.407 120.200 -0.021 0.000 2.572 258 E HA 0.162 4.512 4.350 0.001 0.000 0.220 258 E C 0.554 177.131 176.600 -0.038 0.000 0.945 258 E CA 0.177 56.558 56.400 -0.033 0.000 1.070 258 E CB 0.881 30.564 29.700 -0.028 0.000 1.090 258 E HN 0.415 nan 8.360 nan 0.000 0.506 259 K N -0.702 119.676 120.400 -0.037 0.000 2.493 259 K HA 0.192 4.513 4.320 0.001 0.000 0.201 259 K C -0.302 176.111 176.600 -0.312 0.000 1.355 259 K CA 0.230 56.385 56.287 -0.220 0.000 0.953 259 K CB 0.937 33.213 32.500 -0.372 0.000 1.316 259 K HN -0.093 nan 8.250 nan 0.000 0.522 260 Y N -0.292 120.054 120.300 0.077 0.000 2.549 260 Y HA 0.266 4.818 4.550 0.002 0.000 0.339 260 Y C -0.168 175.792 175.900 0.100 0.000 1.053 260 Y CA -1.268 56.903 58.100 0.118 0.000 1.105 260 Y CB 1.437 39.949 38.460 0.086 0.000 1.258 260 Y HN -0.127 nan 8.280 nan 0.000 0.478 261 C N 4.331 123.837 119.300 0.344 0.000 2.305 261 C HA 0.372 4.833 4.460 0.001 0.000 0.378 261 C C 0.313 175.333 174.990 0.050 0.000 1.047 261 C CA -0.795 58.356 59.018 0.222 0.000 1.385 261 C CB -2.646 25.365 27.740 0.451 0.000 1.825 261 C HN 0.441 nan 8.230 nan 0.000 0.508 262 I N 3.283 123.862 120.570 0.016 0.000 2.365 262 I HA 0.274 4.445 4.170 0.001 0.000 0.291 262 I C 0.210 176.134 176.117 -0.321 0.000 1.004 262 I CA -0.158 61.105 61.300 -0.062 0.000 1.311 262 I CB 0.655 38.678 38.000 0.038 0.000 1.401 262 I HN 0.379 nan 8.210 nan 0.000 0.491 263 F N 4.593 124.278 119.950 -0.443 0.000 2.506 263 F HA 0.430 4.958 4.527 0.002 0.000 0.351 263 F C 0.799 176.118 175.800 -0.801 0.000 1.136 263 F CA 0.147 57.527 58.000 -1.034 0.000 1.298 263 F CB 0.647 39.325 39.000 -0.535 0.000 1.145 263 F HN 0.451 nan 8.300 nan 0.000 0.593 264 A N 2.687 125.018 122.820 -0.815 0.000 2.479 264 A HA 0.760 5.081 4.320 0.001 0.000 0.296 264 A C -1.090 176.478 177.584 -0.027 0.000 1.121 264 A CA -0.877 51.025 52.037 -0.225 0.000 0.743 264 A CB 1.511 20.445 19.000 -0.110 0.000 1.323 264 A HN 0.733 nan 8.150 nan 0.000 0.415 265 N N -0.290 118.389 118.700 -0.035 0.000 2.284 265 N HA 0.510 5.251 4.740 0.001 0.000 0.289 265 N C -1.873 173.595 175.510 -0.070 0.000 1.179 265 N CA -0.246 52.844 53.050 0.066 0.000 0.774 265 N CB 1.578 40.136 38.487 0.117 0.000 1.548 265 N HN 0.446 nan 8.380 nan 0.000 0.473 266 F N 0.743 120.795 119.950 0.170 0.000 2.405 266 F HA 0.232 4.760 4.527 0.002 0.000 0.355 266 F C 1.178 177.088 175.800 0.183 0.000 1.121 266 F CA -0.420 57.678 58.000 0.164 0.000 1.112 266 F CB 1.268 40.374 39.000 0.177 0.000 1.126 266 F HN 0.225 nan 8.300 nan 0.000 0.481 267 S N 3.430 119.340 115.700 0.351 0.000 2.422 267 S HA 0.454 4.925 4.470 0.001 0.000 0.308 267 S C 0.362 175.128 174.600 0.277 0.000 1.097 267 S CA -0.614 57.795 58.200 0.348 0.000 1.099 267 S CB 0.707 64.180 63.200 0.455 0.000 0.976 267 S HN 0.594 nan 8.310 nan 0.000 0.471 268 V N 2.789 122.838 119.914 0.224 0.000 3.432 268 V HA 0.197 4.318 4.120 0.001 0.000 0.298 268 V C 1.663 177.820 176.094 0.104 0.000 1.464 268 V CA 0.640 63.020 62.300 0.135 0.000 1.046 268 V CB -0.674 31.229 31.823 0.134 0.000 0.887 268 V HN 0.828 nan 8.190 nan 0.000 0.441 269 T N -1.421 113.221 114.554 0.147 0.000 2.867 269 T HA 0.207 4.558 4.350 0.001 0.000 0.268 269 T C 1.378 176.137 174.700 0.099 0.000 1.057 269 T CA 1.632 63.808 62.100 0.126 0.000 1.136 269 T CB -0.233 68.730 68.868 0.158 0.000 0.874 269 T HN 0.762 nan 8.240 nan 0.000 0.466 270 G N 0.869 109.737 108.800 0.114 0.000 2.851 270 G HA2 0.561 4.521 3.960 0.001 0.000 0.208 270 G HA3 0.561 4.521 3.960 0.001 0.000 0.208 270 G C 0.417 175.296 174.900 -0.034 0.000 1.894 270 G CA -0.187 44.962 45.100 0.082 0.000 0.732 270 G HN 0.613 nan 8.290 nan 0.000 0.802 271 G N 0.462 109.196 108.800 -0.109 0.000 2.527 271 G HA2 0.447 4.408 3.960 0.001 0.000 0.248 271 G HA3 0.447 4.408 3.960 0.001 0.000 0.248 271 G C -0.322 173.926 174.900 -1.088 0.000 1.231 271 G CA -0.413 44.297 45.100 -0.650 0.000 0.838 271 G HN 0.209 nan 8.290 nan 0.000 0.570 272 K N 1.411 121.312 120.400 -0.832 0.000 2.315 272 K HA 0.131 4.452 4.320 0.001 0.000 0.291 272 K C -0.941 175.372 176.600 -0.477 0.000 1.074 272 K CA 0.245 56.255 56.287 -0.462 0.000 0.936 272 K CB 0.617 33.030 32.500 -0.145 0.000 1.049 272 K HN 0.524 nan 8.250 nan 0.000 0.471 273 W N 3.013 124.407 121.300 0.156 0.000 2.781 273 W HA 0.469 5.130 4.660 0.001 0.000 0.345 273 W C -0.030 176.515 176.519 0.043 0.000 1.085 273 W CA -1.104 56.311 57.345 0.117 0.000 1.198 273 W CB 0.916 30.450 29.460 0.123 0.000 1.423 273 W HN 0.123 nan 8.180 nan 0.000 0.532 274 I N 2.793 123.492 120.570 0.214 0.000 2.359 274 I HA 0.454 4.625 4.170 0.001 0.000 0.294 274 I C -0.386 175.819 176.117 0.146 0.000 0.987 274 I CA -1.075 60.181 61.300 -0.072 0.000 1.225 274 I CB 1.055 38.711 38.000 -0.574 0.000 1.366 274 I HN 0.159 nan 8.210 nan 0.000 0.466 275 V N 4.768 124.713 119.914 0.051 0.000 2.656 275 V HA 0.615 4.736 4.120 0.001 0.000 0.307 275 V C -0.143 175.986 176.094 0.059 0.000 1.051 275 V CA -0.417 61.911 62.300 0.047 0.000 0.893 275 V CB 2.130 33.930 31.823 -0.038 0.000 0.999 275 V HN 0.871 nan 8.190 nan 0.000 0.426 276 S N 2.190 117.962 115.700 0.119 0.000 2.556 276 S HA 0.794 5.264 4.470 0.001 0.000 0.271 276 S C 0.063 174.717 174.600 0.090 0.000 1.135 276 S CA 0.089 58.350 58.200 0.100 0.000 0.858 276 S CB 1.860 65.162 63.200 0.171 0.000 1.114 276 S HN 1.164 nan 8.310 nan 0.000 0.468 277 G N 1.047 109.888 108.800 0.067 0.000 2.653 277 G HA2 0.552 4.513 3.960 0.001 0.000 0.265 277 G HA3 0.552 4.513 3.960 0.001 0.000 0.265 277 G C -0.411 174.590 174.900 0.168 0.000 1.237 277 G CA -0.110 45.038 45.100 0.080 0.000 0.946 277 G HN 0.921 nan 8.290 nan 0.000 0.522 278 S N -2.105 113.684 115.700 0.149 0.000 2.547 278 S HA 0.279 4.750 4.470 0.001 0.000 0.270 278 S C 0.202 174.857 174.600 0.093 0.000 1.150 278 S CA -0.542 57.752 58.200 0.158 0.000 0.850 278 S CB 1.672 65.024 63.200 0.254 0.000 1.118 278 S HN 0.580 nan 8.310 nan 0.000 0.461 279 E N 0.829 121.072 120.200 0.071 0.000 2.511 279 E HA -0.014 4.337 4.350 0.001 0.000 0.196 279 E C 0.006 176.648 176.600 0.070 0.000 1.066 279 E CA 0.544 56.984 56.400 0.068 0.000 0.871 279 E CB -0.012 29.759 29.700 0.118 0.000 0.863 279 E HN 0.615 nan 8.360 nan 0.000 0.520 280 D N -0.587 119.871 120.400 0.096 0.000 2.358 280 D HA -0.005 4.635 4.640 0.001 0.000 0.224 280 D C -0.112 176.249 176.300 0.100 0.000 1.123 280 D CA -0.338 53.723 54.000 0.102 0.000 0.833 280 D CB -0.013 40.864 40.800 0.127 0.000 0.946 280 D HN -0.133 nan 8.370 nan 0.000 0.505 281 N N -1.048 117.705 118.700 0.089 0.000 2.925 281 N HA -0.137 4.604 4.740 0.001 0.000 0.244 281 N C -0.974 174.602 175.510 0.111 0.000 1.000 281 N CA 0.387 53.489 53.050 0.087 0.000 0.895 281 N CB -1.239 37.299 38.487 0.086 0.000 1.119 281 N HN 0.260 nan 8.380 nan 0.000 0.569 282 L N 0.516 121.806 121.223 0.112 0.000 2.344 282 L HA 0.558 4.899 4.340 0.001 0.000 0.272 282 L C 0.532 177.416 176.870 0.023 0.000 1.035 282 L CA -1.103 53.749 54.840 0.020 0.000 0.807 282 L CB 1.681 43.676 42.059 -0.107 0.000 1.237 282 L HN -0.104 nan 8.230 nan 0.000 0.442 283 V N 2.571 122.384 119.914 -0.168 0.000 2.465 283 V HA 0.276 4.396 4.120 0.001 0.000 0.279 283 V C -0.620 175.265 176.094 -0.348 0.000 1.045 283 V CA -0.541 61.630 62.300 -0.216 0.000 0.938 283 V CB 0.746 32.307 31.823 -0.436 0.000 0.986 283 V HN 0.449 nan 8.190 nan 0.000 0.467 284 Y N 4.594 124.672 120.300 -0.370 0.000 2.342 284 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 284 Y C 0.280 175.766 175.900 -0.690 0.000 1.067 284 Y CA -0.585 57.120 58.100 -0.659 0.000 1.128 284 Y CB 1.640 39.508 38.460 -0.988 0.000 1.200 284 Y HN 0.425 nan 8.280 nan 0.000 0.464 285 I N 3.376 123.571 120.570 -0.625 0.000 2.447 285 I HA 0.245 4.416 4.170 0.001 0.000 0.287 285 I C -1.081 174.838 176.117 -0.330 0.000 1.023 285 I CA -0.747 60.326 61.300 -0.379 0.000 1.083 285 I CB 1.361 39.110 38.000 -0.418 0.000 1.245 285 I HN 0.476 nan 8.210 nan 0.000 0.434 286 W N 4.115 125.414 121.300 -0.001 0.000 2.606 286 W HA 0.303 4.963 4.660 0.001 0.000 0.332 286 W C 0.152 176.847 176.519 0.293 0.000 1.052 286 W CA -0.597 56.817 57.345 0.116 0.000 1.223 286 W CB 1.753 31.278 29.460 0.108 0.000 1.383 286 W HN 0.452 nan 8.180 nan 0.000 0.524 287 N N 2.799 121.859 118.700 0.600 0.000 2.468 287 N HA -0.033 4.708 4.740 0.001 0.000 0.265 287 N C 0.669 176.459 175.510 0.466 0.000 1.199 287 N CA 0.206 53.618 53.050 0.603 0.000 0.928 287 N CB 1.204 39.964 38.487 0.455 0.000 1.059 287 N HN 0.531 nan 8.380 nan 0.000 0.467 288 L N 3.830 125.246 121.223 0.322 0.000 2.017 288 L HA -0.203 4.138 4.340 0.001 0.000 0.208 288 L C 2.110 179.139 176.870 0.265 0.000 1.073 288 L CA 1.363 56.373 54.840 0.282 0.000 0.745 288 L CB -0.088 42.068 42.059 0.162 0.000 0.894 288 L HN 0.600 nan 8.230 nan 0.000 0.432 289 Q N -0.821 119.069 119.800 0.150 0.000 2.049 289 Q HA -0.149 4.192 4.340 0.001 0.000 0.198 289 Q C 2.238 178.287 176.000 0.080 0.000 0.971 289 Q CA 2.156 58.010 55.803 0.086 0.000 0.833 289 Q CB -0.802 27.967 28.738 0.052 0.000 0.896 289 Q HN 0.687 nan 8.270 nan 0.000 0.434 290 T N -2.190 112.440 114.554 0.127 0.000 3.014 290 T HA 0.049 4.400 4.350 0.001 0.000 0.263 290 T C 0.678 175.444 174.700 0.111 0.000 1.078 290 T CA 0.785 62.948 62.100 0.106 0.000 1.135 290 T CB 0.126 69.070 68.868 0.126 0.000 0.895 290 T HN 0.359 nan 8.240 nan 0.000 0.480 291 K N 0.148 120.673 120.400 0.208 0.000 3.553 291 K HA -0.125 4.196 4.320 0.001 0.000 0.303 291 K C -0.398 176.443 176.600 0.401 0.000 1.327 291 K CA 1.033 57.454 56.287 0.223 0.000 0.983 291 K CB -1.461 30.940 32.500 -0.164 0.000 1.275 291 K HN 0.520 nan 8.250 nan 0.000 0.453 292 E N 1.083 121.480 120.200 0.329 0.000 2.373 292 E HA 0.109 4.460 4.350 0.001 0.000 0.267 292 E C 0.370 177.151 176.600 0.302 0.000 1.032 292 E CA -0.132 56.434 56.400 0.277 0.000 0.889 292 E CB 0.645 30.450 29.700 0.175 0.000 0.984 292 E HN 0.188 nan 8.360 nan 0.000 0.425 293 I N 2.826 123.481 120.570 0.141 0.000 2.517 293 I HA -0.113 4.058 4.170 0.001 0.000 0.285 293 I C 1.555 177.602 176.117 -0.116 0.000 1.106 293 I CA 0.058 61.258 61.300 -0.166 0.000 1.402 293 I CB 0.469 38.336 38.000 -0.221 0.000 1.399 293 I HN 0.376 nan 8.210 nan 0.000 0.535 294 V N 2.205 122.019 119.914 -0.167 0.000 3.431 294 V HA 0.275 4.396 4.120 0.001 0.000 0.253 294 V C 0.496 176.434 176.094 -0.260 0.000 1.184 294 V CA 0.386 62.589 62.300 -0.162 0.000 1.104 294 V CB -0.061 31.686 31.823 -0.127 0.000 0.799 294 V HN 0.838 nan 8.190 nan 0.000 0.462 295 Q N 0.133 119.722 119.800 -0.351 0.000 2.426 295 Q HA 0.509 4.850 4.340 0.001 0.000 0.278 295 Q C -1.782 173.923 176.000 -0.492 0.000 1.007 295 Q CA -0.615 54.969 55.803 -0.365 0.000 0.850 295 Q CB 2.757 31.289 28.738 -0.343 0.000 1.427 295 Q HN 0.479 nan 8.270 nan 0.000 0.391 296 K N 3.045 123.153 120.400 -0.487 0.000 2.413 296 K HA 0.485 4.806 4.320 0.001 0.000 0.257 296 K C -0.963 175.340 176.600 -0.495 0.000 0.946 296 K CA -0.477 55.431 56.287 -0.632 0.000 0.823 296 K CB 1.351 33.431 32.500 -0.701 0.000 1.109 296 K HN 0.427 nan 8.250 nan 0.000 0.427 297 L N 3.098 123.968 121.223 -0.588 0.000 2.260 297 L HA 0.355 4.696 4.340 0.001 0.000 0.289 297 L C 0.049 176.682 176.870 -0.395 0.000 1.057 297 L CA -0.559 53.877 54.840 -0.674 0.000 0.811 297 L CB 0.720 41.931 42.059 -1.413 0.000 1.184 297 L HN 0.576 nan 8.230 nan 0.000 0.429 298 Q N 1.898 121.621 119.800 -0.129 0.000 2.306 298 Q HA 0.637 4.977 4.340 0.001 0.000 0.265 298 Q C 0.370 176.472 176.000 0.170 0.000 1.022 298 Q CA 0.271 56.081 55.803 0.012 0.000 0.853 298 Q CB 2.150 30.869 28.738 -0.030 0.000 1.327 298 Q HN 0.824 nan 8.270 nan 0.000 0.449 299 G N 1.726 110.596 108.800 0.117 0.000 3.675 299 G HA2 -0.116 3.845 3.960 0.001 0.000 0.206 299 G HA3 -0.116 3.845 3.960 0.001 0.000 0.206 299 G C -0.287 174.606 174.900 -0.012 0.000 1.086 299 G CA -0.537 44.593 45.100 0.050 0.000 0.894 299 G HN 0.661 nan 8.290 nan 0.000 0.412 300 H N 1.594 120.736 119.070 0.119 0.000 2.852 300 H HA 0.347 4.904 4.556 0.001 0.000 0.362 300 H C 1.387 176.737 175.328 0.036 0.000 1.122 300 H CA 1.447 57.536 56.048 0.068 0.000 1.419 300 H CB 1.401 31.208 29.762 0.075 0.000 1.401 300 H HN 0.351 nan 8.280 nan 0.000 0.609 301 T N -1.304 113.343 114.554 0.155 0.000 3.134 301 T HA 0.161 4.512 4.350 0.001 0.000 0.260 301 T C 0.161 174.897 174.700 0.059 0.000 1.027 301 T CA -0.411 61.739 62.100 0.082 0.000 0.913 301 T CB 0.354 69.254 68.868 0.053 0.000 1.046 301 T HN 0.442 nan 8.240 nan 0.000 0.553 302 D N -0.033 120.401 120.400 0.056 0.000 2.665 302 D HA 0.310 4.951 4.640 0.001 0.000 0.287 302 D C -0.729 175.548 176.300 -0.039 0.000 1.266 302 D CA -0.677 53.323 54.000 -0.000 0.000 0.830 302 D CB 2.084 42.870 40.800 -0.023 0.000 1.356 302 D HN -0.056 nan 8.370 nan 0.000 0.437 303 V N 1.058 120.910 119.914 -0.103 0.000 2.681 303 V HA -0.008 4.112 4.120 0.001 0.000 0.306 303 V C 0.471 176.454 176.094 -0.185 0.000 1.077 303 V CA 0.075 62.281 62.300 -0.157 0.000 1.224 303 V CB 0.503 32.109 31.823 -0.360 0.000 0.879 303 V HN 0.295 nan 8.190 nan 0.000 0.494 304 V N 7.347 127.181 119.914 -0.132 0.000 2.370 304 V HA 0.101 4.222 4.120 0.001 0.000 0.257 304 V C 0.961 176.984 176.094 -0.118 0.000 1.064 304 V CA 0.124 62.318 62.300 -0.177 0.000 0.975 304 V CB 0.603 32.361 31.823 -0.110 0.000 1.067 304 V HN 0.823 nan 8.190 nan 0.000 0.485 305 I N 4.123 124.609 120.570 -0.140 0.000 2.876 305 I HA 0.102 4.273 4.170 0.001 0.000 0.264 305 I C 1.057 177.236 176.117 0.103 0.000 1.204 305 I CA 1.063 62.337 61.300 -0.044 0.000 1.485 305 I CB 0.466 38.424 38.000 -0.070 0.000 1.103 305 I HN 0.590 nan 8.210 nan 0.000 0.446 306 S N -0.936 114.782 115.700 0.030 0.000 2.546 306 S HA 0.677 5.147 4.470 0.001 0.000 0.272 306 S C -0.438 174.118 174.600 -0.073 0.000 1.140 306 S CA -0.231 57.988 58.200 0.033 0.000 0.920 306 S CB 0.885 63.994 63.200 -0.152 0.000 1.083 306 S HN 0.310 nan 8.310 nan 0.000 0.476 307 T N 1.057 115.566 114.554 -0.075 0.000 2.906 307 T HA 0.931 5.282 4.350 0.001 0.000 0.295 307 T C -0.522 174.148 174.700 -0.050 0.000 1.061 307 T CA -0.757 61.314 62.100 -0.048 0.000 1.000 307 T CB 1.590 70.439 68.868 -0.031 0.000 1.103 307 T HN 1.167 nan 8.240 nan 0.000 0.486 308 A N 0.513 123.362 122.820 0.048 0.000 2.515 308 A HA 0.721 5.042 4.320 0.001 0.000 0.298 308 A C -0.712 177.098 177.584 0.376 0.000 1.059 308 A CA -0.889 51.246 52.037 0.163 0.000 0.698 308 A CB 1.154 20.211 19.000 0.094 0.000 1.289 308 A HN 1.100 nan 8.150 nan 0.000 0.404 309 C N 0.887 120.399 119.300 0.355 0.000 2.382 309 C HA 0.615 5.076 4.460 0.001 0.000 0.327 309 C C 0.486 175.608 174.990 0.219 0.000 1.250 309 C CA -0.324 58.868 59.018 0.291 0.000 1.707 309 C CB 0.280 28.156 27.740 0.228 0.000 2.272 309 C HN 1.048 nan 8.230 nan 0.000 0.506 310 H N 4.430 123.372 119.070 -0.214 0.000 2.948 310 H HA 0.091 4.648 4.556 0.001 0.000 0.351 310 H C -1.187 174.071 175.328 -0.116 0.000 1.079 310 H CA -0.045 55.725 56.048 -0.464 0.000 1.407 310 H CB 0.933 30.301 29.762 -0.657 0.000 1.373 310 H HN 0.445 nan 8.280 nan 0.000 0.605 311 P HA -0.073 nan 4.420 nan 0.000 0.225 311 P C 0.567 177.874 177.300 0.011 0.000 1.156 311 P CA 1.677 64.693 63.100 -0.141 0.000 0.787 311 P CB 0.572 32.140 31.700 -0.220 0.000 0.802 312 T N -5.856 108.781 114.554 0.139 0.000 3.051 312 T HA 0.181 4.532 4.350 0.001 0.000 0.254 312 T C 0.625 175.448 174.700 0.204 0.000 0.916 312 T CA -0.227 61.972 62.100 0.167 0.000 0.894 312 T CB 0.151 69.095 68.868 0.127 0.000 1.251 312 T HN -0.046 nan 8.240 nan 0.000 0.517 313 E N 2.151 122.549 120.200 0.329 0.000 2.283 313 E HA 0.350 4.700 4.350 0.001 0.000 0.267 313 E C -0.645 176.010 176.600 0.092 0.000 1.045 313 E CA -0.772 55.671 56.400 0.072 0.000 0.884 313 E CB 0.664 30.268 29.700 -0.160 0.000 1.106 313 E HN 0.212 nan 8.360 nan 0.000 0.408 314 N N 2.329 121.081 118.700 0.087 0.000 2.895 314 N HA 0.193 4.934 4.740 0.001 0.000 0.277 314 N C -0.648 175.030 175.510 0.280 0.000 1.185 314 N CA 0.429 53.592 53.050 0.188 0.000 1.106 314 N CB -0.160 38.363 38.487 0.061 0.000 1.422 314 N HN 0.301 nan 8.380 nan 0.000 0.521 315 I N 1.473 122.202 120.570 0.265 0.000 2.533 315 I HA 0.439 4.610 4.170 0.001 0.000 0.290 315 I C -0.246 176.019 176.117 0.247 0.000 1.056 315 I CA -0.658 60.783 61.300 0.235 0.000 1.057 315 I CB 2.229 40.139 38.000 -0.150 0.000 1.240 315 I HN -0.022 nan 8.210 nan 0.000 0.423 316 I N 4.655 125.432 120.570 0.345 0.000 2.474 316 I HA 0.655 4.825 4.170 0.001 0.000 0.294 316 I C -0.099 176.359 176.117 0.568 0.000 1.005 316 I CA -0.554 60.933 61.300 0.312 0.000 1.113 316 I CB 2.050 39.953 38.000 -0.161 0.000 1.289 316 I HN 0.615 nan 8.210 nan 0.000 0.436 317 A N 4.531 127.655 122.820 0.507 0.000 2.330 317 A HA 0.835 5.156 4.320 0.001 0.000 0.327 317 A C -0.400 177.297 177.584 0.189 0.000 1.155 317 A CA -0.431 51.761 52.037 0.258 0.000 0.803 317 A CB 1.256 20.118 19.000 -0.229 0.000 1.208 317 A HN 0.705 nan 8.150 nan 0.000 0.477 318 S N 0.424 116.289 115.700 0.274 0.000 2.570 318 S HA 0.910 5.381 4.470 0.001 0.000 0.286 318 S C -0.521 174.139 174.600 0.100 0.000 1.099 318 S CA -0.110 58.215 58.200 0.208 0.000 0.913 318 S CB 1.849 65.306 63.200 0.429 0.000 1.085 318 S HN 2.152 nan 8.310 nan 0.000 0.480 319 A N 0.726 123.461 122.820 -0.142 0.000 2.515 319 A HA 0.993 5.314 4.320 0.001 0.000 0.298 319 A C -0.417 176.949 177.584 -0.362 0.000 1.059 319 A CA -0.534 51.382 52.037 -0.202 0.000 0.698 319 A CB 1.340 20.259 19.000 -0.135 0.000 1.289 319 A HN 1.857 nan 8.150 nan 0.000 0.404 320 A N 0.883 123.509 122.820 -0.324 0.000 2.486 320 A HA 0.851 5.172 4.320 0.001 0.000 0.289 320 A C -0.292 177.199 177.584 -0.155 0.000 1.176 320 A CA -0.642 51.222 52.037 -0.287 0.000 0.757 320 A CB 0.541 19.360 19.000 -0.303 0.000 1.337 320 A HN 0.873 nan 8.150 nan 0.000 0.423 321 L N -0.085 121.046 121.223 -0.154 0.000 2.859 321 L HA 0.229 4.570 4.340 0.001 0.000 0.181 321 L C 2.314 179.147 176.870 -0.063 0.000 1.196 321 L CA -0.347 54.417 54.840 -0.128 0.000 1.062 321 L CB 0.000 41.941 42.059 -0.197 0.000 1.961 321 L HN 1.024 nan 8.230 nan 0.000 0.507 322 E N 0.332 120.506 120.200 -0.042 0.000 2.118 322 E HA -0.248 4.103 4.350 0.001 0.000 0.195 322 E C 1.155 177.755 176.600 0.001 0.000 0.992 322 E CA 2.001 58.393 56.400 -0.013 0.000 0.804 322 E CB -0.779 28.922 29.700 0.001 0.000 0.741 322 E HN 0.657 nan 8.360 nan 0.000 0.458 323 N N 0.715 119.417 118.700 0.003 0.000 2.521 323 N HA -0.053 4.688 4.740 0.001 0.000 0.188 323 N C 1.168 176.691 175.510 0.022 0.000 1.146 323 N CA 0.717 53.775 53.050 0.014 0.000 0.893 323 N CB 0.201 38.698 38.487 0.017 0.000 0.975 323 N HN 0.264 nan 8.380 nan 0.000 0.451 324 D N 0.452 120.866 120.400 0.023 0.000 3.239 324 D HA 0.067 4.707 4.640 0.001 0.000 0.265 324 D C 0.058 176.386 176.300 0.046 0.000 1.442 324 D CA 0.641 54.670 54.000 0.049 0.000 1.178 324 D CB 0.474 41.324 40.800 0.083 0.000 1.198 324 D HN -0.142 nan 8.370 nan 0.000 0.366 325 K N 0.429 120.847 120.400 0.030 0.000 3.446 325 K HA -0.136 4.185 4.320 0.001 0.000 0.312 325 K C 0.020 176.662 176.600 0.071 0.000 1.329 325 K CA 1.027 57.337 56.287 0.039 0.000 0.935 325 K CB -2.403 30.128 32.500 0.051 0.000 1.281 325 K HN 0.469 nan 8.250 nan 0.000 0.457 326 T N -1.617 112.982 114.554 0.074 0.000 2.940 326 T HA 0.785 5.136 4.350 0.001 0.000 0.288 326 T C -0.034 174.719 174.700 0.088 0.000 1.045 326 T CA -1.039 61.100 62.100 0.064 0.000 1.018 326 T CB 1.952 70.839 68.868 0.031 0.000 1.151 326 T HN 0.162 nan 8.240 nan 0.000 0.529 327 I N 1.017 121.574 120.570 -0.021 0.000 2.433 327 I HA 0.470 4.641 4.170 0.001 0.000 0.292 327 I C -0.011 176.054 176.117 -0.086 0.000 1.001 327 I CA -0.852 60.416 61.300 -0.053 0.000 1.119 327 I CB 2.022 39.854 38.000 -0.281 0.000 1.289 327 I HN 0.551 nan 8.210 nan 0.000 0.438 328 K N 6.198 126.618 120.400 0.033 0.000 2.203 328 K HA 0.723 5.043 4.320 0.001 0.000 0.251 328 K C -1.236 175.259 176.600 -0.175 0.000 0.944 328 K CA -0.698 55.460 56.287 -0.214 0.000 0.829 328 K CB 2.249 34.463 32.500 -0.477 0.000 1.125 328 K HN 0.430 nan 8.250 nan 0.000 0.430 329 L N 2.591 123.623 121.223 -0.318 0.000 2.341 329 L HA 0.529 4.870 4.340 0.001 0.000 0.278 329 L C -1.418 175.356 176.870 -0.161 0.000 1.005 329 L CA -0.796 54.033 54.840 -0.018 0.000 0.818 329 L CB 0.971 43.134 42.059 0.173 0.000 1.259 329 L HN 0.579 nan 8.230 nan 0.000 0.418 330 W N 2.700 124.107 121.300 0.179 0.000 2.915 330 W HA 0.645 5.306 4.660 0.001 0.000 0.337 330 W C -0.425 176.278 176.519 0.307 0.000 1.102 330 W CA -0.783 56.674 57.345 0.187 0.000 1.224 330 W CB 1.639 31.180 29.460 0.133 0.000 1.416 330 W HN 0.216 nan 8.180 nan 0.000 0.503 331 K N 1.397 122.060 120.400 0.437 0.000 2.378 331 K HA 0.731 5.052 4.320 0.001 0.000 0.252 331 K C -0.726 175.854 176.600 -0.035 0.000 0.931 331 K CA -0.442 55.991 56.287 0.244 0.000 0.794 331 K CB 2.031 34.607 32.500 0.126 0.000 1.181 331 K HN 0.382 nan 8.250 nan 0.000 0.425 332 S N 1.808 117.259 115.700 -0.415 0.000 2.600 332 S HA 0.312 4.783 4.470 0.001 0.000 0.300 332 S C -0.170 174.253 174.600 -0.295 0.000 1.087 332 S CA -0.701 57.117 58.200 -0.636 0.000 0.965 332 S CB 1.242 63.513 63.200 -1.548 0.000 1.089 332 S HN 0.729 nan 8.310 nan 0.000 0.496 333 D N 0.722 121.006 120.400 -0.193 0.000 2.333 333 D HA 0.120 4.760 4.640 0.001 0.000 0.208 333 D C 0.906 177.184 176.300 -0.036 0.000 0.984 333 D CA 0.705 54.652 54.000 -0.088 0.000 0.873 333 D CB 0.106 40.873 40.800 -0.055 0.000 0.935 333 D HN 0.642 nan 8.370 nan 0.000 0.521 334 C N 0.000 119.287 119.300 -0.021 0.000 2.653 334 C HA 0.000 4.461 4.460 0.001 0.000 0.325 334 C CA 0.000 59.090 59.018 0.120 0.000 1.963 334 C CB 0.000 27.835 27.740 0.159 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568