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 3ita_1_C DATA FIRST_RESID 6 DATA SEQUENCE VEAPSVDARA WILMDYASGK VLAEGNADEK LDPASLTKIM TSYVVGQALK DATA SEQUENCE ADKIKLTDMV TVGKDAWXXX XXXXXXXXVM FLKPGDQVSV ADLNKGVIIQ DATA SEQUENCE SGNDACIALA DYVAGSQESF IGLMNGYAKK LGLTNTTFQT VHGLDAPGQF DATA SEQUENCE STARDMALLG KALIHDVPEE YAIHKEKEFT FNXXXQPNRN RLLWSSNLNV DATA SEQUENCE DGMKTGTTXX XGYNLVASAT QGDMRLISVV LGAKTDRIRF NESEKLLTWG DATA SEQUENCE FRFFETVTPI KPDATFVTQR VWFGDKSEVN LGAGEAGSVT IPRGQLKNLK DATA SEQUENCE ASYTLTEPQL TAPLKKGQVV GTIDFQLNGK SIEQRPLIVM ENVEEGG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.116 176.094 0.037 0.000 1.182 6 V CA 0.000 62.206 62.300 -0.158 0.000 1.235 6 V CB 0.000 31.665 31.823 -0.264 0.000 1.184 7 E N 2.753 122.975 120.200 0.038 0.000 2.179 7 E HA 0.723 5.073 4.350 -0.000 0.000 0.275 7 E C 0.132 176.788 176.600 0.093 0.000 0.945 7 E CA -0.518 55.927 56.400 0.075 0.000 0.792 7 E CB 2.585 32.289 29.700 0.007 0.000 1.125 7 E HN 1.158 nan 8.360 nan 0.000 0.397 8 A N 4.739 127.570 122.820 0.017 0.000 2.454 8 A HA 0.376 4.696 4.320 -0.000 0.000 0.260 8 A C -2.018 175.319 177.584 -0.412 0.000 1.106 8 A CA -1.032 50.883 52.037 -0.203 0.000 0.780 8 A CB -0.448 18.521 19.000 -0.051 0.000 1.044 8 A HN 0.303 nan 8.150 nan 0.000 0.498 9 P HA 0.195 nan 4.420 nan 0.000 0.270 9 P C 0.072 177.130 177.300 -0.404 0.000 1.223 9 P CA -0.154 62.553 63.100 -0.655 0.000 0.785 9 P CB 0.583 31.759 31.700 -0.873 0.000 0.923 10 S N 0.298 115.808 115.700 -0.316 0.000 2.578 10 S HA 0.647 5.117 4.470 -0.000 0.000 0.283 10 S C -0.370 173.955 174.600 -0.458 0.000 1.195 10 S CA -0.660 57.363 58.200 -0.295 0.000 1.050 10 S CB 1.122 64.219 63.200 -0.171 0.000 1.012 10 S HN 0.463 nan 8.310 nan 0.000 0.511 11 V N 0.554 120.052 119.914 -0.694 0.000 2.971 11 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 11 V C -1.591 174.160 176.094 -0.572 0.000 1.130 11 V CA -0.762 61.064 62.300 -0.790 0.000 0.964 11 V CB 2.184 33.279 31.823 -1.213 0.000 1.029 11 V HN 0.987 nan 8.190 nan 0.000 0.427 12 D N 3.936 124.141 120.400 -0.324 0.000 2.638 12 D HA 0.760 5.400 4.640 -0.000 0.000 0.245 12 D C -0.126 176.131 176.300 -0.072 0.000 1.176 12 D CA 0.828 54.740 54.000 -0.147 0.000 0.996 12 D CB 0.382 41.123 40.800 -0.098 0.000 1.012 12 D HN 1.191 nan 8.370 nan 0.000 0.515 13 A N 2.168 124.987 122.820 -0.001 0.000 2.608 13 A HA 0.449 4.769 4.320 -0.000 0.000 0.292 13 A C 0.742 178.472 177.584 0.243 0.000 1.066 13 A CA -0.731 51.376 52.037 0.117 0.000 0.676 13 A CB 1.188 20.262 19.000 0.125 0.000 1.277 13 A HN 0.220 nan 8.150 nan 0.000 0.413 14 R N -0.268 120.338 120.500 0.178 0.000 2.096 14 R HA 0.258 4.598 4.340 -0.000 0.000 0.235 14 R C 0.590 176.978 176.300 0.147 0.000 1.127 14 R CA 2.103 58.287 56.100 0.140 0.000 0.968 14 R CB -0.024 30.323 30.300 0.078 0.000 0.861 14 R HN 1.322 nan 8.270 nan 0.000 0.440 15 A N -1.530 121.413 122.820 0.205 0.000 2.604 15 A HA 0.551 4.871 4.320 -0.000 0.000 0.295 15 A C -1.993 175.761 177.584 0.284 0.000 1.067 15 A CA -0.642 51.450 52.037 0.092 0.000 0.683 15 A CB 0.620 19.596 19.000 -0.041 0.000 1.281 15 A HN 0.374 nan 8.150 nan 0.000 0.407 16 W N -0.007 121.279 121.300 -0.024 0.000 3.066 16 W HA 0.834 5.494 4.660 -0.001 0.000 0.330 16 W C -1.905 174.597 176.519 -0.028 0.000 1.253 16 W CA -0.824 56.507 57.345 -0.024 0.000 1.187 16 W CB 0.791 30.232 29.460 -0.033 0.000 1.434 16 W HN 0.858 nan 8.180 nan 0.000 0.572 17 I N 2.090 122.765 120.570 0.175 0.000 2.918 17 I HA 0.623 4.793 4.170 -0.000 0.000 0.301 17 I C -2.044 174.164 176.117 0.152 0.000 1.312 17 I CA -1.237 60.111 61.300 0.081 0.000 1.007 17 I CB 2.127 40.117 38.000 -0.017 0.000 1.281 17 I HN 0.656 nan 8.210 nan 0.000 0.440 18 L N 7.493 128.787 121.223 0.118 0.000 2.381 18 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 18 L C -1.445 175.438 176.870 0.022 0.000 0.988 18 L CA -0.234 54.656 54.840 0.085 0.000 0.824 18 L CB 1.590 43.728 42.059 0.131 0.000 1.263 18 L HN 0.691 nan 8.230 nan 0.000 0.410 19 M N 4.382 123.983 119.600 0.001 0.000 2.326 19 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 19 M C -1.548 174.744 176.300 -0.013 0.000 1.081 19 M CA -0.545 54.745 55.300 -0.018 0.000 0.919 19 M CB 1.802 34.398 32.600 -0.007 0.000 1.634 19 M HN 0.757 nan 8.290 nan 0.000 0.451 20 D N 2.722 123.104 120.400 -0.029 0.000 2.351 20 D HA -0.011 4.629 4.640 -0.000 0.000 0.251 20 D C 0.068 176.399 176.300 0.051 0.000 1.137 20 D CA 0.160 54.167 54.000 0.011 0.000 0.879 20 D CB 0.958 41.751 40.800 -0.012 0.000 1.181 20 D HN 0.745 nan 8.370 nan 0.000 0.448 21 Y N 4.379 124.668 120.300 -0.019 0.000 2.114 21 Y HA -0.132 4.417 4.550 -0.000 0.000 0.284 21 Y C 1.990 177.876 175.900 -0.023 0.000 1.143 21 Y CA 2.184 60.270 58.100 -0.022 0.000 1.135 21 Y CB -0.312 38.145 38.460 -0.006 0.000 0.980 21 Y HN 0.512 nan 8.280 nan 0.000 0.499 22 A N -0.804 121.970 122.820 -0.077 0.000 1.929 22 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 22 A C 2.384 179.871 177.584 -0.162 0.000 1.176 22 A CA 1.904 53.837 52.037 -0.174 0.000 0.628 22 A CB -1.065 17.942 19.000 0.011 0.000 0.816 22 A HN 0.560 nan 8.150 nan 0.000 0.444 23 S N -2.548 113.090 115.700 -0.102 0.000 2.497 23 S HA 0.375 4.845 4.470 -0.000 0.000 0.218 23 S C 1.575 176.119 174.600 -0.094 0.000 1.023 23 S CA 1.253 59.399 58.200 -0.091 0.000 0.913 23 S CB -0.095 63.065 63.200 -0.068 0.000 0.800 23 S HN 1.872 nan 8.310 nan 0.000 0.505 24 G N 1.374 110.114 108.800 -0.100 0.000 2.189 24 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 24 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 24 G C 0.070 174.934 174.900 -0.060 0.000 0.975 24 G CA 0.575 45.625 45.100 -0.084 0.000 0.644 24 G HN 0.786 nan 8.290 nan 0.000 0.537 25 K N 0.827 121.191 120.400 -0.059 0.000 2.453 25 K HA 0.377 4.696 4.320 -0.000 0.000 0.280 25 K C 0.729 177.286 176.600 -0.071 0.000 1.045 25 K CA -0.185 56.067 56.287 -0.060 0.000 1.059 25 K CB 0.464 32.924 32.500 -0.066 0.000 0.901 25 K HN 0.083 nan 8.250 nan 0.000 0.475 26 V N 7.947 127.826 119.914 -0.058 0.000 2.397 26 V HA -0.010 4.110 4.120 -0.000 0.000 0.262 26 V C 1.197 177.251 176.094 -0.067 0.000 1.047 26 V CA 0.159 62.427 62.300 -0.054 0.000 1.003 26 V CB 0.394 32.191 31.823 -0.043 0.000 1.037 26 V HN 0.822 nan 8.190 nan 0.000 0.480 27 L N 4.031 125.201 121.223 -0.088 0.000 2.477 27 L HA 0.478 4.818 4.340 -0.000 0.000 0.220 27 L C 0.869 177.798 176.870 0.099 0.000 1.106 27 L CA 0.689 55.435 54.840 -0.156 0.000 0.851 27 L CB 0.232 42.075 42.059 -0.360 0.000 0.994 27 L HN 0.771 nan 8.230 nan 0.000 0.462 28 A N 0.717 123.597 122.820 0.099 0.000 2.599 28 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 28 A C -1.496 176.143 177.584 0.091 0.000 1.055 28 A CA -0.506 51.602 52.037 0.118 0.000 0.683 28 A CB 1.381 20.427 19.000 0.076 0.000 1.278 28 A HN 0.153 nan 8.150 nan 0.000 0.412 29 E N 0.161 120.371 120.200 0.017 0.000 2.422 29 E HA 0.550 4.900 4.350 -0.000 0.000 0.289 29 E C -0.496 175.603 176.600 -0.836 0.000 0.985 29 E CA -0.620 55.548 56.400 -0.387 0.000 0.812 29 E CB 1.407 30.956 29.700 -0.252 0.000 1.226 29 E HN 1.521 nan 8.360 nan 0.000 0.419 30 G N 2.163 109.873 108.800 -1.817 0.000 2.730 30 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 30 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 30 G C -0.293 174.008 174.900 -0.999 0.000 1.456 30 G CA -0.828 43.189 45.100 -1.805 0.000 0.996 30 G HN 0.541 nan 8.290 nan 0.000 0.528 31 N N 0.284 118.663 118.700 -0.534 0.000 2.727 31 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 31 N C 1.505 176.852 175.510 -0.273 0.000 1.048 31 N CA 0.856 53.718 53.050 -0.313 0.000 0.714 31 N CB -0.895 37.454 38.487 -0.230 0.000 0.959 31 N HN 0.915 nan 8.380 nan 0.000 0.544 32 A N -0.619 122.029 122.820 -0.288 0.000 2.259 32 A HA -0.122 4.198 4.320 -0.000 0.000 0.212 32 A C 1.406 178.905 177.584 -0.142 0.000 1.178 32 A CA 1.259 53.163 52.037 -0.222 0.000 0.734 32 A CB 0.178 19.056 19.000 -0.203 0.000 0.774 32 A HN 0.339 nan 8.150 nan 0.000 0.481 33 D N -1.154 119.164 120.400 -0.137 0.000 2.520 33 D HA 0.069 4.708 4.640 -0.000 0.000 0.223 33 D C -0.162 176.071 176.300 -0.112 0.000 1.186 33 D CA -0.177 53.757 54.000 -0.110 0.000 0.821 33 D CB 0.095 40.832 40.800 -0.105 0.000 1.072 33 D HN 0.512 nan 8.370 nan 0.000 0.518 34 E N 2.163 122.296 120.200 -0.112 0.000 2.585 34 E HA -0.044 4.306 4.350 -0.000 0.000 0.252 34 E C -0.061 176.485 176.600 -0.090 0.000 0.981 34 E CA 0.574 56.914 56.400 -0.100 0.000 0.943 34 E CB 0.566 30.216 29.700 -0.083 0.000 0.923 34 E HN -0.027 nan 8.360 nan 0.000 0.486 35 K N 4.869 125.193 120.400 -0.126 0.000 2.363 35 K HA 0.138 4.458 4.320 -0.000 0.000 0.289 35 K C -0.048 176.534 176.600 -0.030 0.000 1.063 35 K CA 0.164 56.384 56.287 -0.111 0.000 0.967 35 K CB 0.311 32.615 32.500 -0.327 0.000 0.987 35 K HN 0.320 nan 8.250 nan 0.000 0.473 36 L N 0.808 122.046 121.223 0.026 0.000 2.298 36 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 36 L C 0.306 177.231 176.870 0.092 0.000 1.010 36 L CA -1.227 53.641 54.840 0.047 0.000 0.812 36 L CB 0.797 42.875 42.059 0.031 0.000 1.331 36 L HN 0.525 nan 8.230 nan 0.000 0.450 37 D N 1.804 122.248 120.400 0.073 0.000 2.343 37 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 37 D C -1.721 174.617 176.300 0.062 0.000 1.187 37 D CA -1.487 52.554 54.000 0.068 0.000 0.875 37 D CB 1.847 42.678 40.800 0.053 0.000 1.136 37 D HN 0.260 nan 8.370 nan 0.000 0.469 38 P HA -0.051 nan 4.420 nan 0.000 0.223 38 P C 0.728 178.090 177.300 0.103 0.000 1.151 38 P CA 0.958 64.119 63.100 0.101 0.000 0.787 38 P CB 0.210 32.004 31.700 0.157 0.000 0.788 39 A N 0.444 123.323 122.820 0.098 0.000 5.483 39 A HA -0.298 4.022 4.320 -0.000 0.000 0.309 39 A C 1.898 179.550 177.584 0.114 0.000 1.898 39 A CA 2.247 54.337 52.037 0.087 0.000 0.716 39 A CB -2.429 16.596 19.000 0.041 0.000 1.309 39 A HN 0.238 nan 8.150 nan 0.000 0.380 40 S N 0.198 115.952 115.700 0.089 0.000 2.537 40 S HA 0.047 4.517 4.470 -0.000 0.000 0.240 40 S C 1.572 176.241 174.600 0.115 0.000 0.981 40 S CA 1.272 59.531 58.200 0.099 0.000 0.948 40 S CB -0.434 62.814 63.200 0.080 0.000 0.759 40 S HN 0.501 nan 8.310 nan 0.000 0.531 41 L N 1.190 122.486 121.223 0.122 0.000 2.275 41 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 41 L C 2.408 179.376 176.870 0.163 0.000 1.119 41 L CA 0.934 55.857 54.840 0.138 0.000 0.790 41 L CB -1.291 40.848 42.059 0.133 0.000 0.919 41 L HN 0.308 nan 8.230 nan 0.000 0.443 42 T N -0.047 114.623 114.554 0.194 0.000 2.751 42 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 42 T C 1.792 176.490 174.700 -0.004 0.000 1.045 42 T CA 1.505 63.691 62.100 0.145 0.000 1.142 42 T CB -0.169 68.810 68.868 0.185 0.000 0.851 42 T HN 0.336 nan 8.240 nan 0.000 0.474 43 K N 0.222 120.662 120.400 0.067 0.000 2.362 43 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 43 K C 2.009 178.669 176.600 0.101 0.000 1.046 43 K CA 0.563 56.892 56.287 0.070 0.000 0.952 43 K CB -0.194 32.359 32.500 0.089 0.000 0.753 43 K HN 0.406 nan 8.250 nan 0.000 0.466 44 I N 0.341 120.976 120.570 0.107 0.000 2.286 44 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 44 I C 2.363 178.527 176.117 0.079 0.000 1.115 44 I CA 0.878 62.253 61.300 0.125 0.000 1.392 44 I CB -0.095 37.966 38.000 0.101 0.000 1.065 44 I HN 0.214 nan 8.210 nan 0.000 0.418 45 M N 0.553 120.128 119.600 -0.042 0.000 2.200 45 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 45 M C 2.219 178.514 176.300 -0.009 0.000 1.066 45 M CA 1.953 57.177 55.300 -0.125 0.000 1.127 45 M CB -0.777 31.498 32.600 -0.542 0.000 1.379 45 M HN 0.028 nan 8.290 nan 0.000 0.420 46 T N -0.566 114.009 114.554 0.035 0.000 2.720 46 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 46 T C 1.996 176.836 174.700 0.233 0.000 1.037 46 T CA 1.945 64.190 62.100 0.242 0.000 1.144 46 T CB -0.548 68.400 68.868 0.133 0.000 0.864 46 T HN 0.538 nan 8.240 nan 0.000 0.444 47 S N -0.308 115.488 115.700 0.160 0.000 2.387 47 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 47 S C 1.823 176.493 174.600 0.116 0.000 1.026 47 S CA 0.689 58.982 58.200 0.154 0.000 0.972 47 S CB -0.554 62.785 63.200 0.232 0.000 0.814 47 S HN 0.553 nan 8.310 nan 0.000 0.477 48 Y N 2.075 122.363 120.300 -0.019 0.000 2.081 48 Y HA -0.201 4.349 4.550 -0.000 0.000 0.280 48 Y C 2.237 178.012 175.900 -0.208 0.000 1.163 48 Y CA 2.168 60.188 58.100 -0.133 0.000 1.135 48 Y CB -0.686 37.649 38.460 -0.209 0.000 0.970 48 Y HN 0.132 nan 8.280 nan 0.000 0.498 49 V N -1.175 118.698 119.914 -0.068 0.000 2.270 49 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 49 V C 2.359 178.418 176.094 -0.059 0.000 1.043 49 V CA 1.724 63.937 62.300 -0.146 0.000 1.014 49 V CB -0.974 30.675 31.823 -0.290 0.000 0.645 49 V HN 0.337 nan 8.190 nan 0.000 0.447 50 V N 1.074 121.043 119.914 0.091 0.000 2.282 50 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 50 V C 2.671 178.759 176.094 -0.009 0.000 1.057 50 V CA 2.389 64.746 62.300 0.095 0.000 1.032 50 V CB -1.563 30.328 31.823 0.115 0.000 0.645 50 V HN 0.640 nan 8.190 nan 0.000 0.447 51 G N -1.228 107.530 108.800 -0.070 0.000 2.469 51 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.220 51 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.220 51 G C 1.494 176.288 174.900 -0.178 0.000 1.136 51 G CA 0.705 45.731 45.100 -0.124 0.000 0.759 51 G HN 0.491 nan 8.290 nan 0.000 0.562 52 Q N 0.184 119.828 119.800 -0.260 0.000 2.123 52 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 52 Q C 2.963 178.913 176.000 -0.084 0.000 0.966 52 Q CA 1.170 56.843 55.803 -0.216 0.000 0.845 52 Q CB -0.413 28.173 28.738 -0.253 0.000 0.907 52 Q HN 0.475 nan 8.270 nan 0.000 0.439 53 A N 0.555 123.344 122.820 -0.052 0.000 1.969 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 53 A C 2.160 179.733 177.584 -0.017 0.000 1.169 53 A CA 0.818 52.843 52.037 -0.019 0.000 0.635 53 A CB -0.458 18.543 19.000 0.002 0.000 0.810 53 A HN 0.272 nan 8.150 nan 0.000 0.445 54 L N -0.975 120.236 121.223 -0.021 0.000 2.131 54 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 54 L C 2.539 179.396 176.870 -0.021 0.000 1.087 54 L CA 1.522 56.355 54.840 -0.012 0.000 0.767 54 L CB -0.257 41.796 42.059 -0.011 0.000 0.917 54 L HN 0.393 nan 8.230 nan 0.000 0.441 55 K N 0.528 120.904 120.400 -0.040 0.000 2.148 55 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 55 K C 1.786 178.371 176.600 -0.025 0.000 1.050 55 K CA 1.228 57.492 56.287 -0.039 0.000 0.942 55 K CB 0.017 32.479 32.500 -0.063 0.000 0.724 55 K HN 0.269 nan 8.250 nan 0.000 0.446 56 A N 0.900 123.706 122.820 -0.023 0.000 2.251 56 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 56 A C -0.243 177.336 177.584 -0.009 0.000 1.187 56 A CA 0.685 52.715 52.037 -0.012 0.000 0.823 56 A CB 0.043 19.038 19.000 -0.009 0.000 0.846 56 A HN 0.530 nan 8.150 nan 0.000 0.486 57 D N -0.903 119.492 120.400 -0.007 0.000 2.911 57 D HA -0.151 4.488 4.640 -0.000 0.000 0.227 57 D C 0.718 177.017 176.300 -0.003 0.000 1.164 57 D CA 1.109 55.109 54.000 -0.001 0.000 0.782 57 D CB -0.779 40.022 40.800 0.001 0.000 1.094 57 D HN 0.423 nan 8.370 nan 0.000 0.425 58 K N -0.078 120.315 120.400 -0.012 0.000 2.243 58 K HA 0.121 4.441 4.320 -0.000 0.000 0.201 58 K C 1.523 178.102 176.600 -0.035 0.000 1.051 58 K CA 0.620 56.891 56.287 -0.028 0.000 0.970 58 K CB 0.579 33.054 32.500 -0.041 0.000 0.755 58 K HN 0.610 nan 8.250 nan 0.000 0.465 59 I N -2.507 118.060 120.570 -0.006 0.000 3.108 59 I HA 0.444 4.614 4.170 -0.000 0.000 0.312 59 I C -0.950 175.210 176.117 0.072 0.000 1.095 59 I CA -1.148 60.183 61.300 0.051 0.000 1.000 59 I CB 2.275 40.327 38.000 0.087 0.000 1.229 59 I HN -0.280 nan 8.210 nan 0.000 0.454 60 K N 1.987 122.454 120.400 0.111 0.000 2.443 60 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 60 K C 0.168 176.808 176.600 0.067 0.000 0.972 60 K CA -0.846 55.482 56.287 0.069 0.000 0.833 60 K CB 2.907 35.440 32.500 0.055 0.000 1.317 60 K HN 0.602 nan 8.250 nan 0.000 0.441 61 L N 0.794 122.038 121.223 0.036 0.000 2.191 61 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 61 L C 2.150 179.030 176.870 0.016 0.000 1.103 61 L CA 1.699 56.550 54.840 0.018 0.000 0.769 61 L CB -0.560 41.502 42.059 0.005 0.000 0.908 61 L HN 0.844 nan 8.230 nan 0.000 0.438 62 T N -4.997 109.570 114.554 0.022 0.000 3.088 62 T HA 0.006 4.356 4.350 -0.000 0.000 0.259 62 T C 0.585 175.290 174.700 0.008 0.000 1.122 62 T CA -0.331 61.779 62.100 0.017 0.000 1.095 62 T CB -0.384 68.496 68.868 0.019 0.000 0.930 62 T HN 0.049 nan 8.240 nan 0.000 0.508 63 D N 2.599 123.011 120.400 0.019 0.000 2.493 63 D HA 0.129 4.768 4.640 -0.000 0.000 0.240 63 D C 0.270 176.497 176.300 -0.122 0.000 1.142 63 D CA 0.394 54.388 54.000 -0.009 0.000 0.872 63 D CB 0.388 41.249 40.800 0.101 0.000 1.173 63 D HN 0.185 nan 8.370 nan 0.000 0.467 64 M N 1.738 121.259 119.600 -0.131 0.000 2.249 64 M HA 0.310 4.790 4.480 -0.000 0.000 0.351 64 M C -0.303 175.810 176.300 -0.311 0.000 1.180 64 M CA -0.723 54.480 55.300 -0.163 0.000 1.127 64 M CB 1.330 33.882 32.600 -0.080 0.000 1.546 64 M HN -0.009 nan 8.290 nan 0.000 0.461 65 V N 2.080 121.812 119.914 -0.304 0.000 2.604 65 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 65 V C -0.011 175.983 176.094 -0.167 0.000 1.043 65 V CA -0.771 61.304 62.300 -0.373 0.000 0.888 65 V CB 2.148 33.708 31.823 -0.439 0.000 0.995 65 V HN 0.867 nan 8.190 nan 0.000 0.429 66 T N 3.825 118.311 114.554 -0.114 0.000 2.743 66 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 66 T C -0.016 174.655 174.700 -0.047 0.000 0.945 66 T CA -0.292 61.771 62.100 -0.061 0.000 1.030 66 T CB 1.119 69.966 68.868 -0.036 0.000 0.912 66 T HN 0.415 nan 8.240 nan 0.000 0.483 67 V N 4.022 123.905 119.914 -0.051 0.000 2.439 67 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 67 V C 1.260 177.322 176.094 -0.054 0.000 1.040 67 V CA -0.570 61.700 62.300 -0.049 0.000 1.002 67 V CB 0.189 31.976 31.823 -0.060 0.000 1.000 67 V HN 1.003 nan 8.190 nan 0.000 0.477 68 G N 4.042 112.828 108.800 -0.023 0.000 2.588 68 G HA2 0.274 4.234 3.960 -0.000 0.000 0.281 68 G HA3 0.274 4.234 3.960 -0.000 0.000 0.281 68 G C 0.858 175.755 174.900 -0.004 0.000 1.236 68 G CA -0.239 44.856 45.100 -0.008 0.000 0.969 68 G HN 0.843 nan 8.290 nan 0.000 0.504 69 K N -0.638 119.779 120.400 0.028 0.000 2.103 69 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 69 K C 1.460 178.173 176.600 0.190 0.000 1.048 69 K CA 1.856 58.201 56.287 0.096 0.000 0.930 69 K CB -0.197 32.364 32.500 0.102 0.000 0.716 69 K HN 0.464 nan 8.250 nan 0.000 0.444 70 D N 1.574 122.050 120.400 0.127 0.000 2.378 70 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 70 D C 0.494 176.888 176.300 0.156 0.000 0.980 70 D CA 0.744 54.821 54.000 0.128 0.000 0.907 70 D CB 0.033 40.880 40.800 0.079 0.000 0.899 70 D HN 0.321 nan 8.370 nan 0.000 0.527 71 A N 0.604 123.526 122.820 0.170 0.000 3.173 71 A HA 0.546 4.866 4.320 -0.000 0.000 0.304 71 A C -0.732 177.046 177.584 0.324 0.000 1.318 71 A CA -0.756 51.381 52.037 0.167 0.000 1.069 71 A CB -0.597 18.448 19.000 0.075 0.000 1.147 71 A HN 0.408 nan 8.150 nan 0.000 0.547 85 M N 4.661 124.333 119.600 0.119 0.000 2.628 85 M HA 0.386 4.866 4.480 -0.000 0.000 0.326 85 M C -0.630 175.824 176.300 0.258 0.000 1.613 85 M CA 0.250 55.674 55.300 0.207 0.000 1.387 85 M CB -0.302 32.392 32.600 0.157 0.000 1.761 85 M HN 0.494 nan 8.290 nan 0.000 0.459 86 F N 4.797 124.838 119.950 0.150 0.000 2.460 86 F HA -0.002 4.525 4.527 -0.000 0.000 0.413 86 F C -0.246 175.653 175.800 0.165 0.000 0.967 86 F CA 1.033 59.122 58.000 0.149 0.000 1.122 86 F CB -0.041 39.033 39.000 0.124 0.000 0.927 86 F HN 0.589 nan 8.300 nan 0.000 0.527 87 L N 4.936 126.275 121.223 0.193 0.000 2.424 87 L HA 0.527 4.867 4.340 -0.000 0.000 0.258 87 L C -0.764 176.133 176.870 0.046 0.000 0.995 87 L CA -0.856 54.068 54.840 0.140 0.000 0.821 87 L CB 2.062 44.184 42.059 0.104 0.000 1.383 87 L HN 0.470 nan 8.230 nan 0.000 0.410 88 K N 3.110 123.444 120.400 -0.110 0.000 2.482 88 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 88 K C -2.887 173.451 176.600 -0.437 0.000 0.969 88 K CA -1.902 54.103 56.287 -0.469 0.000 0.842 88 K CB 2.654 34.897 32.500 -0.428 0.000 1.359 88 K HN 0.267 nan 8.250 nan 0.000 0.441 89 P HA 0.072 nan 4.420 nan 0.000 0.272 89 P C 0.542 177.703 177.300 -0.231 0.000 1.230 89 P CA 0.889 63.777 63.100 -0.354 0.000 0.788 89 P CB 0.607 32.094 31.700 -0.356 0.000 0.949 90 G N 1.113 109.830 108.800 -0.138 0.000 2.417 90 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 90 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 90 G C -0.044 174.811 174.900 -0.075 0.000 1.103 90 G CA 0.262 45.305 45.100 -0.095 0.000 0.647 90 G HN 0.555 nan 8.290 nan 0.000 0.512 91 D N 2.010 122.360 120.400 -0.084 0.000 2.474 91 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 91 D C 0.794 177.076 176.300 -0.029 0.000 1.177 91 D CA 0.858 54.831 54.000 -0.045 0.000 0.876 91 D CB 0.266 41.051 40.800 -0.025 0.000 1.208 91 D HN 0.576 nan 8.370 nan 0.000 0.464 92 Q N 0.306 120.100 119.800 -0.010 0.000 2.325 92 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 92 Q C -1.076 174.938 176.000 0.022 0.000 1.020 92 Q CA -0.802 54.993 55.803 -0.014 0.000 0.785 92 Q CB 2.216 30.939 28.738 -0.024 0.000 1.259 92 Q HN 0.135 nan 8.270 nan 0.000 0.452 93 V N 1.213 121.132 119.914 0.008 0.000 2.656 93 V HA 0.349 4.468 4.120 -0.000 0.000 0.307 93 V C 0.258 176.339 176.094 -0.022 0.000 1.051 93 V CA -0.917 61.417 62.300 0.056 0.000 0.893 93 V CB 1.975 33.848 31.823 0.084 0.000 0.999 93 V HN 0.904 nan 8.190 nan 0.000 0.426 94 S N 2.796 118.505 115.700 0.015 0.000 2.568 94 S HA 0.206 4.676 4.470 -0.000 0.000 0.282 94 S C 1.202 175.761 174.600 -0.069 0.000 1.338 94 S CA -0.287 57.896 58.200 -0.029 0.000 1.045 94 S CB 1.292 64.504 63.200 0.019 0.000 0.873 94 S HN 0.491 nan 8.310 nan 0.000 0.516 95 V N 3.091 122.952 119.914 -0.088 0.000 2.231 95 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 95 V C 3.002 179.059 176.094 -0.061 0.000 1.058 95 V CA 2.710 64.977 62.300 -0.054 0.000 1.022 95 V CB -1.811 30.023 31.823 0.019 0.000 0.640 95 V HN 1.091 nan 8.190 nan 0.000 0.445 96 A N -0.515 122.278 122.820 -0.045 0.000 1.927 96 A HA -0.336 3.983 4.320 -0.000 0.000 0.220 96 A C 1.993 179.493 177.584 -0.140 0.000 1.185 96 A CA 2.502 54.498 52.037 -0.069 0.000 0.639 96 A CB -0.745 18.240 19.000 -0.025 0.000 0.820 96 A HN 0.597 nan 8.150 nan 0.000 0.451 97 D N -0.917 119.426 120.400 -0.095 0.000 2.149 97 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 97 D C 1.794 177.901 176.300 -0.322 0.000 0.972 97 D CA 0.631 54.542 54.000 -0.147 0.000 0.835 97 D CB -0.222 40.584 40.800 0.011 0.000 0.966 97 D HN 0.238 nan 8.370 nan 0.000 0.476 98 L N 1.160 122.253 121.223 -0.218 0.000 2.056 98 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 98 L C 1.921 178.662 176.870 -0.214 0.000 1.078 98 L CA 1.368 56.090 54.840 -0.197 0.000 0.749 98 L CB -1.097 40.888 42.059 -0.124 0.000 0.901 98 L HN 0.123 nan 8.230 nan 0.000 0.433 99 N N -0.400 118.179 118.700 -0.201 0.000 2.069 99 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 99 N C 1.712 177.034 175.510 -0.313 0.000 1.031 99 N CA 1.234 54.168 53.050 -0.193 0.000 0.852 99 N CB 0.127 38.528 38.487 -0.143 0.000 1.018 99 N HN 0.357 nan 8.380 nan 0.000 0.423 100 K N -0.101 119.994 120.400 -0.508 0.000 2.147 100 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 100 K C 2.050 178.216 176.600 -0.723 0.000 1.049 100 K CA 1.070 56.880 56.287 -0.795 0.000 0.936 100 K CB -0.199 31.430 32.500 -1.452 0.000 0.722 100 K HN 0.249 nan 8.250 nan 0.000 0.446 101 G N 0.935 109.401 108.800 -0.555 0.000 2.402 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 101 G C 1.564 176.394 174.900 -0.118 0.000 1.162 101 G CA 0.475 45.454 45.100 -0.201 0.000 0.777 101 G HN 0.079 nan 8.290 nan 0.000 0.539 102 V N 0.723 120.550 119.914 -0.145 0.000 2.343 102 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 102 V C 2.672 178.708 176.094 -0.097 0.000 1.051 102 V CA 1.540 63.788 62.300 -0.086 0.000 1.036 102 V CB -0.218 31.560 31.823 -0.075 0.000 0.654 102 V HN 0.378 nan 8.190 nan 0.000 0.451 103 I N -1.130 119.322 120.570 -0.198 0.000 2.556 103 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 103 I C 2.089 178.061 176.117 -0.240 0.000 1.105 103 I CA 1.148 62.261 61.300 -0.312 0.000 1.436 103 I CB -0.013 37.675 38.000 -0.521 0.000 1.139 103 I HN 0.182 nan 8.210 nan 0.000 0.438 104 I N 0.143 120.596 120.570 -0.195 0.000 2.277 104 I HA -0.199 3.970 4.170 -0.000 0.000 0.243 104 I C 2.186 178.334 176.117 0.053 0.000 1.094 104 I CA 1.233 62.499 61.300 -0.056 0.000 1.393 104 I CB -0.212 37.777 38.000 -0.018 0.000 1.078 104 I HN 0.227 nan 8.210 nan 0.000 0.417 105 Q N -0.015 119.823 119.800 0.064 0.000 2.396 105 Q HA 0.144 4.484 4.340 -0.000 0.000 0.209 105 Q C 0.295 176.349 176.000 0.091 0.000 0.906 105 Q CA 0.162 56.039 55.803 0.123 0.000 0.927 105 Q CB 0.728 29.574 28.738 0.179 0.000 1.069 105 Q HN 0.305 nan 8.270 nan 0.000 0.523 106 S N 1.137 116.869 115.700 0.052 0.000 3.524 106 S HA -0.144 4.326 4.470 -0.000 0.000 0.377 106 S C 0.281 174.914 174.600 0.055 0.000 0.949 106 S CA 0.309 58.541 58.200 0.053 0.000 1.264 106 S CB -1.348 61.899 63.200 0.077 0.000 0.918 106 S HN 0.608 nan 8.310 nan 0.000 0.517 107 G N 0.913 109.739 108.800 0.043 0.000 2.370 107 G HA2 0.388 4.347 3.960 -0.000 0.000 0.272 107 G HA3 0.388 4.347 3.960 -0.000 0.000 0.272 107 G C 0.712 175.633 174.900 0.036 0.000 1.208 107 G CA -0.630 44.495 45.100 0.042 0.000 0.856 107 G HN 0.406 nan 8.290 nan 0.000 0.500 108 N N 1.660 120.379 118.700 0.031 0.000 2.216 108 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 108 N C 1.894 177.455 175.510 0.084 0.000 1.017 108 N CA 1.397 54.484 53.050 0.062 0.000 0.861 108 N CB -0.014 38.440 38.487 -0.056 0.000 0.986 108 N HN 0.721 nan 8.380 nan 0.000 0.428 109 D N 0.981 121.407 120.400 0.044 0.000 2.097 109 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 109 D C 1.739 178.052 176.300 0.022 0.000 0.989 109 D CA 1.440 55.472 54.000 0.052 0.000 0.827 109 D CB -0.778 40.056 40.800 0.057 0.000 0.966 109 D HN 0.172 nan 8.370 nan 0.000 0.456 110 A N 0.485 123.305 122.820 0.000 0.000 1.883 110 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 110 A C 2.577 180.122 177.584 -0.065 0.000 1.186 110 A CA 1.817 53.829 52.037 -0.042 0.000 0.624 110 A CB -1.257 17.704 19.000 -0.065 0.000 0.822 110 A HN 0.478 nan 8.150 nan 0.000 0.444 111 C N -0.602 118.666 119.300 -0.054 0.000 2.398 111 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 111 C C 2.573 177.445 174.990 -0.197 0.000 1.222 111 C CA 1.149 60.093 59.018 -0.122 0.000 1.746 111 C CB -1.381 26.323 27.740 -0.061 0.000 2.039 111 C HN 0.626 nan 8.230 nan 0.000 0.470 112 I N 0.975 121.489 120.570 -0.093 0.000 2.252 112 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 112 I C 2.767 178.826 176.117 -0.097 0.000 1.102 112 I CA 1.614 62.856 61.300 -0.097 0.000 1.385 112 I CB -0.683 37.326 38.000 0.014 0.000 1.064 112 I HN 0.304 nan 8.210 nan 0.000 0.414 113 A N 0.600 123.384 122.820 -0.060 0.000 1.902 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 113 A C 2.196 179.760 177.584 -0.033 0.000 1.181 113 A CA 1.389 53.403 52.037 -0.038 0.000 0.623 113 A CB -0.669 18.309 19.000 -0.037 0.000 0.818 113 A HN 0.318 nan 8.150 nan 0.000 0.443 114 L N -0.544 120.633 121.223 -0.077 0.000 2.109 114 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 114 L C 2.783 179.581 176.870 -0.120 0.000 1.086 114 L CA 1.758 56.573 54.840 -0.042 0.000 0.760 114 L CB -1.070 40.942 42.059 -0.079 0.000 0.910 114 L HN 0.381 nan 8.230 nan 0.000 0.437 115 A N -0.886 121.693 122.820 -0.402 0.000 1.898 115 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 115 A C 1.978 179.485 177.584 -0.128 0.000 1.181 115 A CA 1.725 53.358 52.037 -0.673 0.000 0.620 115 A CB -0.629 17.785 19.000 -0.977 0.000 0.819 115 A HN 0.425 nan 8.150 nan 0.000 0.442 116 D N -1.532 118.829 120.400 -0.065 0.000 2.123 116 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 116 D C 1.684 178.049 176.300 0.108 0.000 0.992 116 D CA 1.558 55.579 54.000 0.035 0.000 0.833 116 D CB -0.464 40.356 40.800 0.033 0.000 0.954 116 D HN 0.548 nan 8.370 nan 0.000 0.455 117 Y N 1.440 121.730 120.300 -0.017 0.000 2.145 117 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 117 Y C 2.269 178.195 175.900 0.044 0.000 1.145 117 Y CA 0.935 59.039 58.100 0.008 0.000 1.148 117 Y CB -0.550 37.907 38.460 -0.005 0.000 0.981 117 Y HN -0.199 nan 8.280 nan 0.000 0.507 118 V N -0.391 119.520 119.914 -0.005 0.000 2.379 118 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 118 V C 2.153 178.258 176.094 0.019 0.000 1.044 118 V CA 1.982 64.264 62.300 -0.030 0.000 1.036 118 V CB -0.957 30.991 31.823 0.208 0.000 0.664 118 V HN 0.512 nan 8.190 nan 0.000 0.453 119 A N -2.082 120.815 122.820 0.128 0.000 2.469 119 A HA 0.523 4.843 4.320 -0.000 0.000 0.245 119 A C 1.789 179.415 177.584 0.069 0.000 1.221 119 A CA 1.019 53.122 52.037 0.111 0.000 0.946 119 A CB 0.558 19.682 19.000 0.207 0.000 1.049 119 A HN 1.014 nan 8.150 nan 0.000 0.529 120 G N -0.321 108.512 108.800 0.055 0.000 2.304 120 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 120 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 120 G C 0.369 175.301 174.900 0.052 0.000 1.014 120 G CA 0.827 45.954 45.100 0.045 0.000 0.619 120 G HN 2.174 nan 8.290 nan 0.000 0.525 121 S N -1.509 114.230 115.700 0.066 0.000 2.556 121 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 121 S C 0.377 175.020 174.600 0.072 0.000 1.141 121 S CA 0.433 58.666 58.200 0.055 0.000 0.883 121 S CB 1.470 64.698 63.200 0.046 0.000 1.103 121 S HN 0.253 nan 8.310 nan 0.000 0.453 122 Q N 1.222 121.042 119.800 0.033 0.000 2.062 122 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 122 Q C 1.814 177.864 176.000 0.082 0.000 0.996 122 Q CA 2.230 58.048 55.803 0.025 0.000 0.859 122 Q CB -0.258 28.466 28.738 -0.022 0.000 0.920 122 Q HN 0.865 nan 8.270 nan 0.000 0.415 123 E N -0.009 120.227 120.200 0.059 0.000 2.086 123 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 123 E C 2.128 178.771 176.600 0.072 0.000 1.012 123 E CA 1.731 58.165 56.400 0.057 0.000 0.812 123 E CB -0.054 29.670 29.700 0.040 0.000 0.743 123 E HN 0.341 nan 8.360 nan 0.000 0.453 124 S N -0.571 115.178 115.700 0.083 0.000 2.406 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 124 S C 1.945 176.602 174.600 0.094 0.000 1.030 124 S CA 0.475 58.716 58.200 0.068 0.000 0.958 124 S CB -0.566 62.666 63.200 0.053 0.000 0.811 124 S HN 0.374 nan 8.310 nan 0.000 0.489 125 F N 2.838 122.786 119.950 -0.004 0.000 2.095 125 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 125 F C 1.922 177.723 175.800 0.001 0.000 1.104 125 F CA 1.810 59.810 58.000 -0.001 0.000 1.232 125 F CB -0.426 38.567 39.000 -0.011 0.000 0.987 125 F HN 0.386 nan 8.300 nan 0.000 0.475 126 I N 0.402 121.117 120.570 0.242 0.000 2.315 126 I HA 0.026 4.196 4.170 -0.000 0.000 0.248 126 I C 2.336 178.485 176.117 0.052 0.000 1.117 126 I CA 1.768 63.152 61.300 0.141 0.000 1.404 126 I CB -1.683 36.395 38.000 0.129 0.000 1.071 126 I HN 0.107 nan 8.210 nan 0.000 0.419 127 G N 1.460 110.280 108.800 0.033 0.000 2.556 127 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 127 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 127 G C 1.526 176.394 174.900 -0.052 0.000 1.156 127 G CA 1.441 46.537 45.100 -0.006 0.000 0.766 127 G HN 0.432 nan 8.290 nan 0.000 0.583 128 L N 0.179 121.335 121.223 -0.112 0.000 2.056 128 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 128 L C 3.061 179.884 176.870 -0.077 0.000 1.078 128 L CA 1.268 56.005 54.840 -0.170 0.000 0.749 128 L CB -0.816 41.084 42.059 -0.265 0.000 0.901 128 L HN 0.289 nan 8.230 nan 0.000 0.433 129 M N -1.021 118.516 119.600 -0.105 0.000 2.065 129 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 129 M C 1.916 178.307 176.300 0.151 0.000 1.069 129 M CA 2.086 57.373 55.300 -0.021 0.000 1.110 129 M CB -0.644 31.881 32.600 -0.126 0.000 1.328 129 M HN 0.310 nan 8.290 nan 0.000 0.405 130 N N -0.117 118.672 118.700 0.148 0.000 2.244 130 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 130 N C 1.784 177.333 175.510 0.065 0.000 1.016 130 N CA 0.873 54.014 53.050 0.150 0.000 0.866 130 N CB -0.238 38.300 38.487 0.084 0.000 0.980 130 N HN 0.421 nan 8.380 nan 0.000 0.430 131 G N 0.184 108.980 108.800 -0.008 0.000 2.421 131 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 131 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 131 G C 0.972 175.817 174.900 -0.091 0.000 1.171 131 G CA 0.720 45.761 45.100 -0.099 0.000 0.775 131 G HN 0.289 nan 8.290 nan 0.000 0.543 132 Y N 1.279 121.580 120.300 0.002 0.000 2.293 132 Y HA 0.141 4.691 4.550 -0.000 0.000 0.291 132 Y C 3.082 178.966 175.900 -0.027 0.000 1.137 132 Y CA 0.421 58.518 58.100 -0.005 0.000 1.202 132 Y CB -0.416 38.045 38.460 0.002 0.000 0.990 132 Y HN 0.266 nan 8.280 nan 0.000 0.537 133 A N 0.012 122.939 122.820 0.177 0.000 1.908 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 133 A C 2.315 179.936 177.584 0.062 0.000 1.181 133 A CA 1.846 53.962 52.037 0.131 0.000 0.627 133 A CB -0.455 18.651 19.000 0.177 0.000 0.818 133 A HN 0.148 nan 8.150 nan 0.000 0.445 134 K N 0.276 120.704 120.400 0.046 0.000 2.025 134 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 134 K C 2.012 178.624 176.600 0.019 0.000 1.049 134 K CA 2.006 58.304 56.287 0.020 0.000 0.933 134 K CB -0.440 32.062 32.500 0.004 0.000 0.714 134 K HN 0.539 nan 8.250 nan 0.000 0.438 135 K N 0.241 120.658 120.400 0.028 0.000 2.152 135 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 135 K C 1.901 178.530 176.600 0.048 0.000 1.048 135 K CA 1.103 57.414 56.287 0.039 0.000 0.933 135 K CB 0.009 32.546 32.500 0.062 0.000 0.721 135 K HN 0.104 nan 8.250 nan 0.000 0.447 136 L N -0.853 120.395 121.223 0.042 0.000 2.567 136 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 136 L C 0.846 177.709 176.870 -0.011 0.000 1.119 136 L CA 0.353 55.195 54.840 0.003 0.000 0.871 136 L CB 0.501 42.525 42.059 -0.058 0.000 1.036 136 L HN 0.534 nan 8.230 nan 0.000 0.459 137 G N 0.912 109.711 108.800 -0.001 0.000 2.165 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 137 G C 0.132 175.027 174.900 -0.008 0.000 1.035 137 G CA -0.407 44.688 45.100 -0.007 0.000 0.744 137 G HN 0.220 nan 8.290 nan 0.000 0.501 138 L N 1.950 123.173 121.223 0.001 0.000 2.423 138 L HA 0.260 4.600 4.340 -0.000 0.000 0.249 138 L C 2.130 179.004 176.870 0.005 0.000 1.276 138 L CA 0.218 55.060 54.840 0.002 0.000 1.199 138 L CB -0.351 41.718 42.059 0.017 0.000 1.407 138 L HN 0.397 nan 8.230 nan 0.000 0.410 139 T N -3.320 111.234 114.554 0.001 0.000 2.962 139 T HA -0.089 4.260 4.350 -0.000 0.000 0.270 139 T C 1.197 175.912 174.700 0.026 0.000 1.088 139 T CA 0.814 62.917 62.100 0.006 0.000 1.127 139 T CB -0.077 68.785 68.868 -0.010 0.000 0.883 139 T HN 0.423 nan 8.240 nan 0.000 0.493 140 N N 1.047 119.764 118.700 0.028 0.000 2.275 140 N HA 0.174 4.914 4.740 -0.000 0.000 0.236 140 N C -0.728 174.925 175.510 0.238 0.000 1.154 140 N CA 0.037 53.122 53.050 0.058 0.000 0.866 140 N CB 1.087 39.549 38.487 -0.041 0.000 1.093 140 N HN 0.371 nan 8.380 nan 0.000 0.515 141 T N 0.472 115.099 114.554 0.121 0.000 2.792 141 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 141 T C -0.233 174.245 174.700 -0.371 0.000 0.990 141 T CA -0.137 61.890 62.100 -0.123 0.000 0.960 141 T CB 1.987 70.733 68.868 -0.205 0.000 0.939 141 T HN -0.152 nan 8.240 nan 0.000 0.439 142 T N 3.568 117.636 114.554 -0.811 0.000 2.991 142 T HA 0.547 4.896 4.350 -0.000 0.000 0.303 142 T C -1.018 173.195 174.700 -0.812 0.000 1.015 142 T CA -0.523 61.099 62.100 -0.797 0.000 1.007 142 T CB 0.542 68.853 68.868 -0.928 0.000 1.034 142 T HN 0.300 nan 8.240 nan 0.000 0.446 143 F N 1.803 121.641 119.950 -0.187 0.000 2.425 143 F HA 0.565 5.092 4.527 0.000 0.000 0.331 143 F C 1.333 177.073 175.800 -0.100 0.000 1.085 143 F CA -0.721 57.212 58.000 -0.113 0.000 1.028 143 F CB 1.694 40.672 39.000 -0.037 0.000 1.177 143 F HN 0.407 nan 8.300 nan 0.000 0.487 144 Q N -0.012 119.858 119.800 0.117 0.000 2.157 144 Q HA 0.179 4.519 4.340 -0.000 0.000 0.235 144 Q C -0.296 175.742 176.000 0.064 0.000 0.803 144 Q CA 0.169 56.004 55.803 0.053 0.000 0.967 144 Q CB 0.983 29.726 28.738 0.008 0.000 1.150 144 Q HN 0.818 nan 8.270 nan 0.000 0.482 145 T N -4.057 110.545 114.554 0.079 0.000 2.841 145 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 145 T C 0.468 175.098 174.700 -0.116 0.000 1.166 145 T CA -0.188 61.882 62.100 -0.050 0.000 1.007 145 T CB 1.088 69.978 68.868 0.036 0.000 1.253 145 T HN -0.041 nan 8.240 nan 0.000 0.511 146 V N -0.860 118.817 119.914 -0.395 0.000 3.621 146 V HA 0.297 4.417 4.120 -0.000 0.000 0.285 146 V C 1.123 177.067 176.094 -0.250 0.000 1.346 146 V CA 1.030 63.167 62.300 -0.271 0.000 1.104 146 V CB -1.535 30.074 31.823 -0.357 0.000 0.913 146 V HN 1.045 nan 8.190 nan 0.000 0.432 147 H N -0.737 118.337 119.070 0.006 0.000 3.017 147 H HA 0.639 5.195 4.556 -0.000 0.000 0.255 147 H C 1.745 177.095 175.328 0.036 0.000 0.990 147 H CA -0.061 55.991 56.048 0.007 0.000 1.205 147 H CB 0.307 30.067 29.762 -0.003 0.000 1.460 147 H HN 0.515 nan 8.280 nan 0.000 0.478 148 G N 0.939 109.932 108.800 0.321 0.000 2.217 148 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 148 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 148 G C 0.177 175.197 174.900 0.199 0.000 0.990 148 G CA -0.007 45.233 45.100 0.233 0.000 0.627 148 G HN 0.327 nan 8.290 nan 0.000 0.522 149 L N 1.811 123.160 121.223 0.210 0.000 2.742 149 L HA -0.027 4.313 4.340 -0.000 0.000 0.297 149 L C 0.785 177.710 176.870 0.092 0.000 1.238 149 L CA 0.943 55.820 54.840 0.061 0.000 0.895 149 L CB -0.015 41.965 42.059 -0.131 0.000 1.166 149 L HN 0.344 nan 8.230 nan 0.000 0.494 150 D N 2.426 122.853 120.400 0.044 0.000 2.515 150 D HA 0.245 4.885 4.640 -0.000 0.000 0.232 150 D C 0.053 176.382 176.300 0.049 0.000 1.157 150 D CA 0.890 54.915 54.000 0.042 0.000 0.871 150 D CB 1.013 41.823 40.800 0.017 0.000 1.200 150 D HN 0.668 nan 8.370 nan 0.000 0.466 151 A N 2.807 125.654 122.820 0.044 0.000 2.599 151 A HA 0.400 4.720 4.320 -0.000 0.000 0.294 151 A C -2.428 175.170 177.584 0.023 0.000 1.055 151 A CA -0.922 51.137 52.037 0.037 0.000 0.683 151 A CB 1.308 20.340 19.000 0.053 0.000 1.278 151 A HN 0.227 nan 8.150 nan 0.000 0.412 152 P HA 0.107 nan 4.420 nan 0.000 0.239 152 P C 0.953 178.268 177.300 0.025 0.000 1.184 152 P CA 1.703 64.818 63.100 0.025 0.000 0.760 152 P CB 0.277 31.989 31.700 0.021 0.000 0.884 153 G N -1.283 107.513 108.800 -0.007 0.000 3.829 153 G HA2 0.044 4.004 3.960 -0.000 0.000 0.279 153 G HA3 0.044 4.004 3.960 -0.000 0.000 0.279 153 G C -0.146 174.618 174.900 -0.227 0.000 1.008 153 G CA 0.016 45.087 45.100 -0.048 0.000 0.840 153 G HN 0.230 nan 8.290 nan 0.000 0.474 154 Q N 1.045 120.746 119.800 -0.166 0.000 2.425 154 Q HA 0.585 4.925 4.340 -0.000 0.000 0.254 154 Q C -1.220 174.662 176.000 -0.197 0.000 1.032 154 Q CA -0.962 54.675 55.803 -0.276 0.000 0.798 154 Q CB 0.451 29.140 28.738 -0.082 0.000 1.210 154 Q HN 0.219 nan 8.270 nan 0.000 0.491 155 F N 0.223 120.098 119.950 -0.125 0.000 2.577 155 F HA 0.859 5.387 4.527 0.000 0.000 0.318 155 F C -0.406 175.267 175.800 -0.212 0.000 1.065 155 F CA -1.099 56.826 58.000 -0.125 0.000 0.929 155 F CB 1.660 40.602 39.000 -0.097 0.000 1.237 155 F HN 0.291 nan 8.300 nan 0.000 0.468 156 S N -0.287 115.472 115.700 0.099 0.000 2.911 156 S HA 0.889 5.359 4.470 -0.000 0.000 0.319 156 S C -0.889 173.747 174.600 0.061 0.000 1.154 156 S CA 0.088 58.317 58.200 0.048 0.000 0.857 156 S CB 1.594 64.775 63.200 -0.031 0.000 1.279 156 S HN 1.263 nan 8.310 nan 0.000 0.593 157 T N -1.752 112.816 114.554 0.023 0.000 2.865 157 T HA 0.742 5.092 4.350 -0.000 0.000 0.294 157 T C 1.017 175.716 174.700 -0.002 0.000 1.119 157 T CA -0.085 62.012 62.100 -0.004 0.000 1.007 157 T CB 0.938 69.784 68.868 -0.035 0.000 1.225 157 T HN 0.878 nan 8.240 nan 0.000 0.515 158 A N 0.806 123.615 122.820 -0.019 0.000 1.908 158 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 158 A C 2.384 179.959 177.584 -0.016 0.000 1.181 158 A CA 1.844 53.875 52.037 -0.009 0.000 0.627 158 A CB -0.898 18.083 19.000 -0.032 0.000 0.818 158 A HN 0.909 nan 8.150 nan 0.000 0.445 159 R N -0.595 119.881 120.500 -0.042 0.000 2.081 159 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 159 R C 1.337 177.626 176.300 -0.020 0.000 1.131 159 R CA 1.827 57.903 56.100 -0.039 0.000 0.960 159 R CB -0.320 29.946 30.300 -0.056 0.000 0.856 159 R HN 0.423 nan 8.270 nan 0.000 0.436 160 D N -0.227 120.165 120.400 -0.012 0.000 2.178 160 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 160 D C 1.771 178.083 176.300 0.019 0.000 0.974 160 D CA 0.904 54.904 54.000 -0.001 0.000 0.841 160 D CB 0.071 40.872 40.800 0.002 0.000 0.953 160 D HN 0.192 nan 8.370 nan 0.000 0.478 161 M N -0.062 119.556 119.600 0.031 0.000 2.288 161 M HA 0.063 4.543 4.480 -0.000 0.000 0.266 161 M C 2.060 178.381 176.300 0.036 0.000 1.072 161 M CA 0.490 55.821 55.300 0.052 0.000 1.132 161 M CB -0.576 32.064 32.600 0.067 0.000 1.386 161 M HN -0.041 nan 8.290 nan 0.000 0.432 162 A N -0.237 122.596 122.820 0.023 0.000 2.014 162 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 162 A C 2.011 179.598 177.584 0.005 0.000 1.163 162 A CA 0.946 52.994 52.037 0.019 0.000 0.652 162 A CB -0.408 18.601 19.000 0.015 0.000 0.808 162 A HN 0.331 nan 8.150 nan 0.000 0.449 163 L N -0.933 120.285 121.223 -0.008 0.000 2.095 163 L HA -0.019 4.321 4.340 -0.000 0.000 0.204 163 L C 2.297 179.145 176.870 -0.037 0.000 1.080 163 L CA 1.356 56.181 54.840 -0.026 0.000 0.759 163 L CB -1.049 40.991 42.059 -0.033 0.000 0.914 163 L HN 0.443 nan 8.230 nan 0.000 0.439 164 L N -0.266 120.937 121.223 -0.033 0.000 2.046 164 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 164 L C 2.275 179.116 176.870 -0.048 0.000 1.077 164 L CA 2.096 56.895 54.840 -0.069 0.000 0.747 164 L CB -1.312 40.734 42.059 -0.021 0.000 0.896 164 L HN 0.242 nan 8.230 nan 0.000 0.432 165 G N -0.778 108.015 108.800 -0.011 0.000 2.422 165 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 165 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 165 G C 1.718 176.599 174.900 -0.031 0.000 1.146 165 G CA 0.854 45.942 45.100 -0.020 0.000 0.769 165 G HN 0.465 nan 8.290 nan 0.000 0.547 166 K N 0.546 120.959 120.400 0.021 0.000 2.057 166 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 166 K C 2.726 179.401 176.600 0.126 0.000 1.049 166 K CA 1.352 57.705 56.287 0.110 0.000 0.931 166 K CB -0.308 32.214 32.500 0.037 0.000 0.714 166 K HN 0.201 nan 8.250 nan 0.000 0.440 167 A N 0.868 123.719 122.820 0.052 0.000 1.930 167 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 167 A C 2.051 179.790 177.584 0.259 0.000 1.175 167 A CA 1.239 53.344 52.037 0.113 0.000 0.627 167 A CB -0.564 18.405 19.000 -0.052 0.000 0.815 167 A HN 0.390 nan 8.150 nan 0.000 0.443 168 L N -0.147 121.184 121.223 0.179 0.000 2.046 168 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 168 L C 2.218 179.116 176.870 0.046 0.000 1.077 168 L CA 1.745 56.705 54.840 0.201 0.000 0.747 168 L CB -0.290 41.837 42.059 0.113 0.000 0.896 168 L HN 0.421 nan 8.230 nan 0.000 0.432 169 I N -1.265 119.221 120.570 -0.140 0.000 2.315 169 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 169 I C 2.533 178.657 176.117 0.012 0.000 1.117 169 I CA 1.364 62.461 61.300 -0.338 0.000 1.404 169 I CB -0.547 37.056 38.000 -0.661 0.000 1.071 169 I HN 0.437 nan 8.210 nan 0.000 0.419 170 H N 0.742 119.879 119.070 0.112 0.000 2.355 170 H HA -0.093 4.463 4.556 -0.000 0.000 0.303 170 H C 1.390 176.774 175.328 0.092 0.000 1.061 170 H CA 1.530 57.678 56.048 0.167 0.000 1.368 170 H CB 0.325 30.177 29.762 0.150 0.000 1.412 170 H HN 0.229 nan 8.280 nan 0.000 0.523 171 D N 0.528 121.033 120.400 0.176 0.000 2.183 171 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 171 D C 1.009 177.283 176.300 -0.044 0.000 0.962 171 D CA 1.100 55.158 54.000 0.096 0.000 0.849 171 D CB 0.351 41.273 40.800 0.204 0.000 0.978 171 D HN 0.312 nan 8.370 nan 0.000 0.488 172 V N -1.115 118.774 119.914 -0.042 0.000 2.361 172 V HA 0.307 4.427 4.120 -0.000 0.000 0.252 172 V C -2.087 174.015 176.094 0.012 0.000 0.986 172 V CA -1.242 61.016 62.300 -0.071 0.000 1.033 172 V CB 1.214 32.934 31.823 -0.171 0.000 1.282 172 V HN -0.157 nan 8.190 nan 0.000 0.514 173 P HA -0.166 nan 4.420 nan 0.000 0.218 173 P C 1.264 178.612 177.300 0.081 0.000 1.148 173 P CA 1.602 64.742 63.100 0.066 0.000 0.822 173 P CB 0.445 32.155 31.700 0.016 0.000 0.784 174 E N 0.289 120.509 120.200 0.033 0.000 2.150 174 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 174 E C 2.016 178.636 176.600 0.033 0.000 0.985 174 E CA 0.926 57.339 56.400 0.021 0.000 0.814 174 E CB -0.362 29.337 29.700 -0.002 0.000 0.752 174 E HN 0.316 nan 8.360 nan 0.000 0.466 175 E N 0.774 121.005 120.200 0.052 0.000 2.072 175 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 175 E C 1.874 178.599 176.600 0.209 0.000 0.982 175 E CA 0.624 57.075 56.400 0.086 0.000 0.803 175 E CB -0.368 29.368 29.700 0.059 0.000 0.755 175 E HN 0.263 nan 8.360 nan 0.000 0.453 176 Y N 0.547 120.893 120.300 0.077 0.000 2.224 176 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 176 Y C 2.028 177.999 175.900 0.120 0.000 1.146 176 Y CA 1.665 59.805 58.100 0.067 0.000 1.182 176 Y CB -0.709 37.724 38.460 -0.044 0.000 0.983 176 Y HN 0.130 nan 8.280 nan 0.000 0.524 177 A N 0.164 122.971 122.820 -0.021 0.000 2.024 177 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 177 A C 2.181 179.680 177.584 -0.141 0.000 1.164 177 A CA 1.858 53.830 52.037 -0.108 0.000 0.643 177 A CB -1.212 17.771 19.000 -0.029 0.000 0.806 177 A HN 0.592 nan 8.150 nan 0.000 0.451 178 I N -1.490 119.025 120.570 -0.091 0.000 2.830 178 I HA -0.174 3.996 4.170 -0.000 0.000 0.263 178 I C 1.915 177.909 176.117 -0.206 0.000 1.230 178 I CA 0.887 62.103 61.300 -0.141 0.000 1.480 178 I CB -0.362 37.545 38.000 -0.154 0.000 1.095 178 I HN 0.343 nan 8.210 nan 0.000 0.455 179 H N 1.159 120.048 119.070 -0.302 0.000 2.529 179 H HA -0.063 4.493 4.556 -0.000 0.000 0.277 179 H C 1.933 177.117 175.328 -0.241 0.000 0.999 179 H CA 0.866 56.751 56.048 -0.272 0.000 1.256 179 H CB 0.099 29.642 29.762 -0.364 0.000 1.402 179 H HN 0.353 nan 8.280 nan 0.000 0.566 180 K N 0.565 120.853 120.400 -0.187 0.000 2.404 180 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 180 K C -0.115 176.373 176.600 -0.186 0.000 1.023 180 K CA 0.115 56.294 56.287 -0.179 0.000 1.094 180 K CB 0.479 32.868 32.500 -0.186 0.000 0.841 180 K HN 0.172 nan 8.250 nan 0.000 0.523 181 E N 1.763 121.871 120.200 -0.152 0.000 2.344 181 E HA 0.049 4.399 4.350 -0.000 0.000 0.270 181 E C -0.005 176.535 176.600 -0.100 0.000 1.021 181 E CA -0.127 56.202 56.400 -0.117 0.000 0.887 181 E CB 1.250 30.901 29.700 -0.081 0.000 0.997 181 E HN 0.171 nan 8.360 nan 0.000 0.429 182 K N 1.910 122.242 120.400 -0.113 0.000 2.243 182 K HA 0.006 4.325 4.320 -0.000 0.000 0.201 182 K C -0.113 176.590 176.600 0.171 0.000 1.051 182 K CA 0.818 57.036 56.287 -0.115 0.000 0.970 182 K CB 0.382 32.754 32.500 -0.213 0.000 0.755 182 K HN 0.357 nan 8.250 nan 0.000 0.465 183 E N -0.635 119.651 120.200 0.144 0.000 2.343 183 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 183 E C -1.943 174.790 176.600 0.223 0.000 0.910 183 E CA -0.547 55.967 56.400 0.189 0.000 0.757 183 E CB 1.880 31.678 29.700 0.163 0.000 1.218 183 E HN 0.028 nan 8.360 nan 0.000 0.435 184 F N 2.711 122.698 119.950 0.061 0.000 2.434 184 F HA 0.366 4.893 4.527 -0.000 0.000 0.367 184 F C -0.535 175.321 175.800 0.093 0.000 1.093 184 F CA -0.614 57.417 58.000 0.052 0.000 1.085 184 F CB 0.919 39.931 39.000 0.020 0.000 1.322 184 F HN 0.266 nan 8.300 nan 0.000 0.452 185 T N 6.466 120.926 114.554 -0.158 0.000 2.765 185 T HA 0.043 4.393 4.350 -0.000 0.000 0.284 185 T C -0.884 173.532 174.700 -0.473 0.000 0.946 185 T CA 0.638 62.590 62.100 -0.245 0.000 1.185 185 T CB -0.245 68.579 68.868 -0.072 0.000 0.887 185 T HN 0.407 nan 8.240 nan 0.000 0.532 186 F N 5.981 125.518 119.950 -0.687 0.000 2.445 186 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 186 F C 0.301 175.962 175.800 -0.232 0.000 1.125 186 F CA -0.952 56.742 58.000 -0.510 0.000 0.983 186 F CB 0.167 38.819 39.000 -0.580 0.000 1.198 186 F HN 0.559 nan 8.300 nan 0.000 0.436 192 P HA 0.222 nan 4.420 nan 0.000 0.292 192 P C -0.488 176.971 177.300 0.265 0.000 1.283 192 P CA -0.549 62.689 63.100 0.230 0.000 0.835 192 P CB 0.901 32.688 31.700 0.145 0.000 1.017 193 N N 2.526 121.431 118.700 0.342 0.000 2.454 193 N HA -0.040 4.700 4.740 -0.000 0.000 0.260 193 N C 1.085 176.799 175.510 0.341 0.000 1.218 193 N CA 0.198 53.417 53.050 0.283 0.000 0.904 193 N CB 0.573 39.174 38.487 0.190 0.000 1.065 193 N HN 0.300 nan 8.380 nan 0.000 0.462 194 R N 1.479 122.134 120.500 0.259 0.000 2.323 194 R HA 0.003 4.343 4.340 -0.000 0.000 0.198 194 R C 0.085 176.606 176.300 0.369 0.000 0.988 194 R CA 0.027 56.288 56.100 0.268 0.000 1.041 194 R CB -0.249 30.189 30.300 0.230 0.000 0.926 194 R HN 0.344 nan 8.270 nan 0.000 0.476 195 N N 2.091 121.018 118.700 0.377 0.000 2.555 195 N HA 0.048 4.788 4.740 -0.000 0.000 0.244 195 N C 0.482 176.212 175.510 0.367 0.000 1.114 195 N CA -0.126 53.184 53.050 0.435 0.000 0.963 195 N CB 0.479 39.159 38.487 0.322 0.000 1.276 195 N HN 0.064 nan 8.380 nan 0.000 0.510 196 R N 2.238 122.735 120.500 -0.004 0.000 2.152 196 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 196 R C 1.370 177.670 176.300 -0.001 0.000 1.117 196 R CA 0.642 56.631 56.100 -0.184 0.000 0.981 196 R CB -0.080 29.698 30.300 -0.871 0.000 0.870 196 R HN 0.580 nan 8.270 nan 0.000 0.451 197 L N 0.872 122.078 121.223 -0.028 0.000 2.265 197 L HA -0.169 4.170 4.340 -0.000 0.000 0.215 197 L C 2.155 179.101 176.870 0.126 0.000 1.117 197 L CA 0.874 55.787 54.840 0.121 0.000 0.782 197 L CB -0.391 41.816 42.059 0.246 0.000 0.914 197 L HN 0.231 nan 8.230 nan 0.000 0.441 198 L N -1.593 119.688 121.223 0.097 0.000 2.263 198 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 198 L C 2.041 178.788 176.870 -0.206 0.000 1.111 198 L CA 1.301 56.055 54.840 -0.142 0.000 0.773 198 L CB -0.483 41.315 42.059 -0.436 0.000 0.906 198 L HN 0.491 nan 8.230 nan 0.000 0.439 199 W N -0.711 120.571 121.300 -0.030 0.000 3.278 199 W HA 0.185 4.845 4.660 -0.000 0.000 0.308 199 W C 1.276 177.782 176.519 -0.023 0.000 1.253 199 W CA -0.372 56.955 57.345 -0.031 0.000 1.759 199 W CB 0.043 29.471 29.460 -0.052 0.000 1.093 199 W HN -0.047 nan 8.180 nan 0.000 0.648 200 S N 0.682 116.474 115.700 0.152 0.000 2.563 200 S HA -0.031 4.439 4.470 -0.000 0.000 0.294 200 S C 1.357 176.005 174.600 0.080 0.000 1.279 200 S CA 0.324 58.587 58.200 0.105 0.000 1.069 200 S CB 1.134 64.393 63.200 0.098 0.000 0.828 200 S HN 0.012 nan 8.310 nan 0.000 0.497 201 S N 3.503 119.246 115.700 0.071 0.000 2.470 201 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 201 S C 1.640 176.267 174.600 0.045 0.000 1.006 201 S CA 0.251 58.482 58.200 0.051 0.000 0.934 201 S CB -0.139 63.089 63.200 0.045 0.000 0.778 201 S HN 0.727 nan 8.310 nan 0.000 0.517 202 N N 0.769 119.504 118.700 0.058 0.000 2.416 202 N HA 0.188 4.928 4.740 -0.000 0.000 0.177 202 N C -0.042 175.514 175.510 0.078 0.000 1.036 202 N CA 0.513 53.601 53.050 0.064 0.000 0.901 202 N CB 0.198 38.730 38.487 0.076 0.000 0.976 202 N HN 0.340 nan 8.380 nan 0.000 0.444 203 L N -0.329 120.946 121.223 0.088 0.000 2.393 203 L HA 0.310 4.650 4.340 -0.000 0.000 0.260 203 L C -0.142 176.772 176.870 0.074 0.000 1.002 203 L CA -0.694 54.214 54.840 0.114 0.000 0.818 203 L CB 2.603 44.776 42.059 0.190 0.000 1.369 203 L HN -0.155 nan 8.230 nan 0.000 0.412 204 N N 0.968 119.701 118.700 0.055 0.000 2.663 204 N HA 0.307 5.047 4.740 -0.000 0.000 0.250 204 N C -1.213 174.345 175.510 0.080 0.000 1.129 204 N CA -0.323 52.748 53.050 0.034 0.000 0.995 204 N CB 0.574 39.054 38.487 -0.011 0.000 1.324 204 N HN 0.242 nan 8.380 nan 0.000 0.512 205 V N 2.894 122.852 119.914 0.072 0.000 2.439 205 V HA 0.176 4.296 4.120 -0.000 0.000 0.282 205 V C 0.253 176.374 176.094 0.044 0.000 1.039 205 V CA -0.356 62.001 62.300 0.095 0.000 0.913 205 V CB 1.536 33.426 31.823 0.111 0.000 0.983 205 V HN 0.715 nan 8.190 nan 0.000 0.460 206 D N 1.728 122.173 120.400 0.074 0.000 2.556 206 D HA 0.419 5.059 4.640 -0.000 0.000 0.237 206 D C 0.223 176.513 176.300 -0.018 0.000 1.296 206 D CA 0.267 54.270 54.000 0.005 0.000 0.807 206 D CB 0.915 41.712 40.800 -0.005 0.000 1.084 206 D HN 0.716 nan 8.370 nan 0.000 0.510 207 G N -1.009 107.860 108.800 0.114 0.000 2.495 207 G HA2 0.443 4.403 3.960 -0.000 0.000 0.294 207 G HA3 0.443 4.403 3.960 -0.000 0.000 0.294 207 G C -0.537 174.485 174.900 0.204 0.000 1.397 207 G CA -0.291 44.905 45.100 0.159 0.000 0.790 207 G HN 0.062 nan 8.290 nan 0.000 0.486 208 M N -1.533 118.196 119.600 0.216 0.000 2.394 208 M HA 0.547 5.027 4.480 -0.000 0.000 0.203 208 M C -0.119 176.359 176.300 0.297 0.000 1.713 208 M CA 0.417 55.862 55.300 0.241 0.000 1.063 208 M CB 0.899 33.607 32.600 0.180 0.000 1.431 208 M HN 0.394 nan 8.290 nan 0.000 0.572 209 K N 0.593 121.127 120.400 0.224 0.000 2.557 209 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 209 K C -1.263 175.431 176.600 0.156 0.000 0.933 209 K CA -0.404 56.006 56.287 0.205 0.000 0.820 209 K CB 1.734 34.351 32.500 0.196 0.000 1.330 209 K HN 0.290 nan 8.250 nan 0.000 0.432 210 T N -0.226 114.419 114.554 0.152 0.000 2.929 210 T HA 0.891 5.241 4.350 -0.000 0.000 0.284 210 T C 0.145 174.903 174.700 0.096 0.000 1.014 210 T CA -0.593 61.571 62.100 0.105 0.000 1.051 210 T CB 1.689 70.646 68.868 0.149 0.000 1.028 210 T HN 0.639 nan 8.240 nan 0.000 0.485 211 G N 0.255 109.096 108.800 0.069 0.000 2.718 211 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 211 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 211 G C -1.261 173.652 174.900 0.022 0.000 1.421 211 G CA -0.873 44.263 45.100 0.059 0.000 0.902 211 G HN 0.822 nan 8.290 nan 0.000 0.501 212 T N 1.081 115.614 114.554 -0.035 0.000 2.847 212 T HA 0.591 4.940 4.350 -0.000 0.000 0.291 212 T C 0.662 175.276 174.700 -0.143 0.000 0.998 212 T CA -0.338 61.647 62.100 -0.192 0.000 0.967 212 T CB 1.241 69.922 68.868 -0.311 0.000 0.954 212 T HN 0.940 nan 8.240 nan 0.000 0.441 218 Y N 0.428 120.724 120.300 -0.006 0.000 2.487 218 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 218 Y C 0.201 176.076 175.900 -0.042 0.000 1.076 218 Y CA -0.750 57.332 58.100 -0.029 0.000 1.115 218 Y CB 2.379 40.808 38.460 -0.052 0.000 1.235 218 Y HN 0.397 nan 8.280 nan 0.000 0.468 219 N N 1.903 120.655 118.700 0.088 0.000 2.229 219 N HA 0.633 5.373 4.740 -0.000 0.000 0.298 219 N C -2.081 173.420 175.510 -0.015 0.000 1.114 219 N CA -0.668 52.404 53.050 0.037 0.000 0.776 219 N CB 2.667 41.179 38.487 0.042 0.000 1.501 219 N HN 0.511 nan 8.380 nan 0.000 0.474 220 L N 0.567 121.785 121.223 -0.009 0.000 2.526 220 L HA 0.503 4.843 4.340 -0.000 0.000 0.263 220 L C -1.762 175.139 176.870 0.051 0.000 0.943 220 L CA -0.611 54.221 54.840 -0.014 0.000 0.859 220 L CB 1.908 43.891 42.059 -0.125 0.000 1.313 220 L HN 0.288 nan 8.230 nan 0.000 0.406 221 V N 4.451 124.414 119.914 0.082 0.000 2.370 221 V HA 0.933 5.052 4.120 -0.000 0.000 0.279 221 V C 0.318 176.487 176.094 0.124 0.000 1.029 221 V CA 0.105 62.464 62.300 0.098 0.000 0.870 221 V CB 0.870 32.752 31.823 0.098 0.000 0.984 221 V HN 0.968 nan 8.190 nan 0.000 0.451 222 A N 3.834 126.727 122.820 0.122 0.000 2.423 222 A HA 0.959 5.279 4.320 -0.000 0.000 0.304 222 A C -0.446 177.215 177.584 0.129 0.000 1.104 222 A CA -0.613 51.512 52.037 0.147 0.000 0.757 222 A CB 2.250 21.345 19.000 0.159 0.000 1.313 222 A HN 0.778 nan 8.150 nan 0.000 0.423 223 S N -0.929 114.863 115.700 0.154 0.000 2.541 223 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 223 S C -0.867 173.830 174.600 0.163 0.000 1.133 223 S CA 0.257 58.535 58.200 0.131 0.000 0.876 223 S CB 1.533 64.793 63.200 0.099 0.000 1.105 223 S HN 2.268 nan 8.310 nan 0.000 0.470 224 A N 1.920 124.847 122.820 0.179 0.000 2.556 224 A HA 0.928 5.247 4.320 -0.000 0.000 0.294 224 A C -0.362 177.452 177.584 0.383 0.000 1.091 224 A CA -0.489 51.709 52.037 0.268 0.000 0.704 224 A CB 1.554 20.767 19.000 0.355 0.000 1.300 224 A HN 1.262 nan 8.150 nan 0.000 0.406 225 T N -1.166 113.551 114.554 0.272 0.000 2.907 225 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 225 T C -0.801 173.759 174.700 -0.234 0.000 1.043 225 T CA -0.581 61.602 62.100 0.139 0.000 1.003 225 T CB 1.820 70.710 68.868 0.037 0.000 1.084 225 T HN 0.812 nan 8.240 nan 0.000 0.483 226 Q N 0.933 120.458 119.800 -0.458 0.000 2.268 226 Q HA 0.482 4.822 4.340 -0.000 0.000 0.266 226 Q C 0.858 176.689 176.000 -0.281 0.000 1.006 226 Q CA 0.007 55.454 55.803 -0.594 0.000 0.824 226 Q CB 1.402 29.384 28.738 -1.261 0.000 1.306 226 Q HN 1.322 nan 8.270 nan 0.000 0.424 227 G N 4.097 112.787 108.800 -0.182 0.000 2.700 227 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.350 227 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.350 227 G C 0.188 175.056 174.900 -0.054 0.000 1.250 227 G CA 1.242 46.285 45.100 -0.095 0.000 0.978 227 G HN 0.872 nan 8.290 nan 0.000 0.551 228 D N 0.069 120.457 120.400 -0.021 0.000 2.368 228 D HA 0.385 5.025 4.640 -0.000 0.000 0.218 228 D C 1.015 177.352 176.300 0.060 0.000 1.112 228 D CA 0.108 54.119 54.000 0.018 0.000 0.834 228 D CB 0.111 40.923 40.800 0.020 0.000 0.953 228 D HN 0.518 nan 8.370 nan 0.000 0.505 229 M N 1.035 120.677 119.600 0.071 0.000 2.318 229 M HA 0.353 4.832 4.480 -0.000 0.000 0.347 229 M C -0.746 175.706 176.300 0.253 0.000 1.175 229 M CA -0.682 54.724 55.300 0.177 0.000 1.075 229 M CB 1.800 34.546 32.600 0.242 0.000 1.614 229 M HN -0.147 nan 8.290 nan 0.000 0.456 230 R N 4.956 125.617 120.500 0.269 0.000 2.575 230 R HA 0.657 4.997 4.340 -0.000 0.000 0.293 230 R C -2.219 174.200 176.300 0.199 0.000 0.983 230 R CA -0.572 55.670 56.100 0.236 0.000 0.887 230 R CB 1.449 31.766 30.300 0.030 0.000 1.184 230 R HN 0.802 nan 8.270 nan 0.000 0.445 231 L N 5.064 126.358 121.223 0.119 0.000 2.334 231 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 231 L C -0.398 176.480 176.870 0.012 0.000 1.013 231 L CA -1.039 53.785 54.840 -0.027 0.000 0.816 231 L CB 2.189 44.059 42.059 -0.314 0.000 1.278 231 L HN 0.552 nan 8.230 nan 0.000 0.431 232 I N 1.383 121.965 120.570 0.020 0.000 2.436 232 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 232 I C -0.316 175.824 176.117 0.038 0.000 1.010 232 I CA -0.223 61.100 61.300 0.038 0.000 1.098 232 I CB 2.146 40.176 38.000 0.049 0.000 1.266 232 I HN 0.614 nan 8.210 nan 0.000 0.434 233 S N 5.691 121.425 115.700 0.056 0.000 2.503 233 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 233 S C -0.869 173.784 174.600 0.088 0.000 1.087 233 S CA -0.662 57.584 58.200 0.076 0.000 1.042 233 S CB 2.161 65.406 63.200 0.075 0.000 1.043 233 S HN 0.278 nan 8.310 nan 0.000 0.489 234 V N 2.701 122.678 119.914 0.106 0.000 2.483 234 V HA 0.547 4.667 4.120 -0.000 0.000 0.297 234 V C -0.859 175.323 176.094 0.147 0.000 1.027 234 V CA -0.637 61.725 62.300 0.103 0.000 0.855 234 V CB 1.682 33.554 31.823 0.081 0.000 0.995 234 V HN 0.863 nan 8.190 nan 0.000 0.424 235 V N 6.216 126.200 119.914 0.117 0.000 2.444 235 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 235 V C -0.765 175.390 176.094 0.103 0.000 1.022 235 V CA -0.581 61.802 62.300 0.137 0.000 0.850 235 V CB 1.719 33.586 31.823 0.074 0.000 0.992 235 V HN 0.518 nan 8.190 nan 0.000 0.426 236 L N 3.783 125.082 121.223 0.127 0.000 2.313 236 L HA 0.790 5.130 4.340 -0.000 0.000 0.283 236 L C 0.978 177.909 176.870 0.100 0.000 1.013 236 L CA 0.428 55.323 54.840 0.092 0.000 0.816 236 L CB 0.736 42.839 42.059 0.074 0.000 1.236 236 L HN 0.928 nan 8.230 nan 0.000 0.419 237 G N 2.404 111.253 108.800 0.083 0.000 2.137 237 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.237 237 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.237 237 G C 0.542 175.503 174.900 0.103 0.000 1.002 237 G CA 0.130 45.278 45.100 0.080 0.000 0.702 237 G HN 1.023 nan 8.290 nan 0.000 0.515 238 A N -0.791 122.096 122.820 0.111 0.000 2.536 238 A HA 0.557 4.877 4.320 -0.000 0.000 0.234 238 A C 1.389 179.075 177.584 0.170 0.000 1.076 238 A CA 1.552 53.649 52.037 0.099 0.000 0.769 238 A CB 0.309 19.341 19.000 0.053 0.000 1.020 238 A HN 0.389 nan 8.150 nan 0.000 0.508 239 K N -0.455 120.014 120.400 0.115 0.000 2.284 239 K HA 0.116 4.435 4.320 -0.000 0.000 0.198 239 K C 0.813 177.501 176.600 0.146 0.000 1.048 239 K CA 1.355 57.729 56.287 0.145 0.000 0.987 239 K CB 0.172 32.716 32.500 0.074 0.000 0.800 239 K HN 0.915 nan 8.250 nan 0.000 0.486 240 T N -2.982 111.540 114.554 -0.053 0.000 2.906 240 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 240 T C 0.634 174.902 174.700 -0.721 0.000 1.075 240 T CA -0.805 61.080 62.100 -0.358 0.000 1.005 240 T CB 1.852 70.613 68.868 -0.177 0.000 1.136 240 T HN -0.050 nan 8.240 nan 0.000 0.498 241 D N 0.865 120.617 120.400 -1.080 0.000 2.204 241 D HA -0.268 4.371 4.640 -0.000 0.000 0.189 241 D C 2.019 178.240 176.300 -0.132 0.000 1.006 241 D CA 2.131 55.782 54.000 -0.581 0.000 0.855 241 D CB -0.031 40.610 40.800 -0.266 0.000 0.946 241 D HN 0.653 nan 8.370 nan 0.000 0.448 242 R N -0.510 119.949 120.500 -0.067 0.000 2.096 242 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 242 R C 2.482 178.824 176.300 0.070 0.000 1.127 242 R CA 1.210 57.347 56.100 0.062 0.000 0.968 242 R CB -0.198 30.107 30.300 0.008 0.000 0.861 242 R HN 0.349 nan 8.270 nan 0.000 0.440 243 I N 0.030 120.587 120.570 -0.021 0.000 2.339 243 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 243 I C 2.654 178.756 176.117 -0.025 0.000 1.096 243 I CA 0.391 61.681 61.300 -0.017 0.000 1.408 243 I CB -0.434 37.544 38.000 -0.037 0.000 1.092 243 I HN 0.168 nan 8.210 nan 0.000 0.423 244 R N 1.402 121.856 120.500 -0.077 0.000 2.224 244 R HA -0.289 4.051 4.340 -0.000 0.000 0.251 244 R C 2.232 178.440 176.300 -0.154 0.000 1.123 244 R CA 2.452 58.468 56.100 -0.140 0.000 0.944 244 R CB -0.852 29.300 30.300 -0.247 0.000 0.910 244 R HN 0.227 nan 8.270 nan 0.000 0.440 245 F N 0.380 120.337 119.950 0.012 0.000 2.206 245 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 245 F C 2.387 178.199 175.800 0.020 0.000 1.090 245 F CA 1.619 59.638 58.000 0.030 0.000 1.323 245 F CB -0.712 38.307 39.000 0.032 0.000 1.028 245 F HN 0.288 nan 8.300 nan 0.000 0.492 246 N N 0.131 118.933 118.700 0.169 0.000 2.106 246 N HA -0.166 4.573 4.740 -0.000 0.000 0.188 246 N C 1.759 177.291 175.510 0.036 0.000 1.029 246 N CA 1.362 54.465 53.050 0.089 0.000 0.848 246 N CB -0.019 38.494 38.487 0.043 0.000 1.007 246 N HN 0.021 nan 8.380 nan 0.000 0.423 247 E N -0.043 120.150 120.200 -0.011 0.000 2.150 247 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 247 E C 2.007 178.583 176.600 -0.041 0.000 0.985 247 E CA 0.635 56.987 56.400 -0.081 0.000 0.814 247 E CB -0.280 29.328 29.700 -0.153 0.000 0.752 247 E HN 0.363 nan 8.360 nan 0.000 0.466 248 S N 1.112 116.825 115.700 0.022 0.000 2.355 248 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 248 S C 1.978 176.632 174.600 0.090 0.000 1.031 248 S CA 1.184 59.421 58.200 0.062 0.000 0.993 248 S CB -0.133 63.127 63.200 0.101 0.000 0.859 248 S HN 0.343 nan 8.310 nan 0.000 0.453 249 E N 1.326 121.598 120.200 0.119 0.000 2.110 249 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 249 E C 2.114 178.779 176.600 0.108 0.000 0.988 249 E CA 0.945 57.420 56.400 0.126 0.000 0.804 249 E CB -0.025 29.753 29.700 0.130 0.000 0.745 249 E HN 0.329 nan 8.360 nan 0.000 0.458 250 K N 0.340 120.783 120.400 0.071 0.000 2.026 250 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 250 K C 2.245 178.906 176.600 0.100 0.000 1.048 250 K CA 1.186 57.512 56.287 0.064 0.000 0.929 250 K CB -0.098 32.392 32.500 -0.016 0.000 0.713 250 K HN 0.191 nan 8.250 nan 0.000 0.439 251 L N 0.888 122.141 121.223 0.049 0.000 2.027 251 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 251 L C 2.439 179.413 176.870 0.174 0.000 1.074 251 L CA 1.014 55.909 54.840 0.093 0.000 0.745 251 L CB -0.365 41.714 42.059 0.033 0.000 0.898 251 L HN 0.194 nan 8.230 nan 0.000 0.433 252 L N -0.949 120.324 121.223 0.083 0.000 2.042 252 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 252 L C 2.588 179.466 176.870 0.014 0.000 1.076 252 L CA 1.574 56.395 54.840 -0.033 0.000 0.749 252 L CB -0.909 41.157 42.059 0.012 0.000 0.893 252 L HN 0.278 nan 8.230 nan 0.000 0.432 253 T N -1.544 113.117 114.554 0.178 0.000 2.777 253 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 253 T C 1.345 176.221 174.700 0.294 0.000 1.040 253 T CA 1.518 63.767 62.100 0.249 0.000 1.141 253 T CB -0.353 68.646 68.868 0.218 0.000 0.868 253 T HN 0.541 nan 8.240 nan 0.000 0.444 254 W N 1.952 123.347 121.300 0.158 0.000 2.381 254 W HA 0.060 4.719 4.660 -0.001 0.000 0.301 254 W C 2.329 179.065 176.519 0.361 0.000 1.205 254 W CA 0.961 58.487 57.345 0.302 0.000 1.285 254 W CB -0.815 28.801 29.460 0.259 0.000 1.133 254 W HN 0.227 nan 8.180 nan 0.000 0.521 255 G N 0.538 109.545 108.800 0.345 0.000 2.553 255 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 255 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 255 G C 1.316 176.250 174.900 0.057 0.000 1.195 255 G CA 1.323 46.460 45.100 0.062 0.000 0.779 255 G HN 0.265 nan 8.290 nan 0.000 0.577 256 F N 0.772 120.775 119.950 0.089 0.000 2.365 256 F HA 0.119 4.646 4.527 -0.000 0.000 0.300 256 F C 2.613 178.366 175.800 -0.079 0.000 1.090 256 F CA 0.933 58.947 58.000 0.024 0.000 1.408 256 F CB -0.280 38.734 39.000 0.023 0.000 1.060 256 F HN 0.149 nan 8.300 nan 0.000 0.534 257 R N -0.726 119.776 120.500 0.004 0.000 2.080 257 R HA -0.033 4.306 4.340 -0.000 0.000 0.222 257 R C 1.296 177.208 176.300 -0.646 0.000 1.107 257 R CA 1.556 57.445 56.100 -0.352 0.000 0.980 257 R CB -0.445 29.559 30.300 -0.493 0.000 0.879 257 R HN 0.158 nan 8.270 nan 0.000 0.439 258 F N -1.144 118.618 119.950 -0.313 0.000 2.704 258 F HA 0.387 4.914 4.527 0.001 0.000 0.304 258 F C -0.329 174.970 175.800 -0.835 0.000 1.094 258 F CA -0.349 57.294 58.000 -0.596 0.000 1.275 258 F CB 0.563 39.024 39.000 -0.899 0.000 1.073 258 F HN -0.167 nan 8.300 nan 0.000 0.586 259 F N 0.180 120.060 119.950 -0.118 0.000 2.603 259 F HA 0.493 5.019 4.527 -0.001 0.000 0.317 259 F C -0.189 175.601 175.800 -0.017 0.000 1.066 259 F CA -1.451 56.507 58.000 -0.071 0.000 0.941 259 F CB 1.619 40.561 39.000 -0.096 0.000 1.291 259 F HN -0.152 nan 8.300 nan 0.000 0.472 260 E N -0.544 119.760 120.200 0.174 0.000 2.390 260 E HA 0.621 4.971 4.350 -0.000 0.000 0.277 260 E C -1.830 174.825 176.600 0.092 0.000 0.939 260 E CA -1.017 55.453 56.400 0.115 0.000 0.769 260 E CB 2.202 31.928 29.700 0.044 0.000 1.251 260 E HN 0.433 nan 8.360 nan 0.000 0.450 261 T N 1.366 115.963 114.554 0.071 0.000 2.779 261 T HA 0.539 4.888 4.350 -0.000 0.000 0.280 261 T C -0.360 174.338 174.700 -0.003 0.000 0.987 261 T CA -0.533 61.586 62.100 0.031 0.000 0.966 261 T CB 1.124 70.023 68.868 0.051 0.000 0.933 261 T HN 0.543 nan 8.240 nan 0.000 0.442 262 V N 0.680 120.565 119.914 -0.049 0.000 3.130 262 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 262 V C -0.593 175.438 176.094 -0.105 0.000 1.158 262 V CA -1.017 61.245 62.300 -0.063 0.000 1.029 262 V CB 2.325 34.108 31.823 -0.067 0.000 1.057 262 V HN 0.764 nan 8.190 nan 0.000 0.436 263 T N 2.134 116.640 114.554 -0.080 0.000 3.317 263 T HA 0.435 4.785 4.350 -0.000 0.000 0.361 263 T C -2.220 172.444 174.700 -0.060 0.000 1.499 263 T CA -0.722 61.331 62.100 -0.079 0.000 1.529 263 T CB 0.932 69.775 68.868 -0.041 0.000 0.997 263 T HN 0.693 nan 8.240 nan 0.000 0.624 264 P HA 0.124 nan 4.420 nan 0.000 0.217 264 P C 0.086 177.369 177.300 -0.029 0.000 1.151 264 P CA 0.626 63.717 63.100 -0.015 0.000 0.828 264 P CB 0.166 31.908 31.700 0.070 0.000 0.788 265 I N -0.616 119.935 120.570 -0.031 0.000 2.354 265 I HA 0.226 4.395 4.170 -0.000 0.000 0.286 265 I C 0.217 176.316 176.117 -0.030 0.000 1.007 265 I CA -1.297 59.960 61.300 -0.073 0.000 1.167 265 I CB 1.241 39.138 38.000 -0.171 0.000 1.320 265 I HN -0.358 nan 8.210 nan 0.000 0.458 266 K N 7.346 127.733 120.400 -0.021 0.000 2.355 266 K HA 0.259 4.578 4.320 -0.000 0.000 0.270 266 K C -2.370 174.231 176.600 0.003 0.000 1.003 266 K CA -1.784 54.499 56.287 -0.006 0.000 0.957 266 K CB -0.051 32.448 32.500 -0.001 0.000 0.939 266 K HN 0.179 nan 8.250 nan 0.000 0.482 267 P HA -0.011 nan 4.420 nan 0.000 0.265 267 P C -0.481 176.828 177.300 0.015 0.000 1.193 267 P CA 0.582 63.691 63.100 0.014 0.000 0.765 267 P CB 0.477 32.187 31.700 0.016 0.000 0.823 268 D N -0.750 119.661 120.400 0.018 0.000 2.075 268 D HA -0.130 4.510 4.640 -0.000 0.000 0.168 268 D C 0.208 176.520 176.300 0.019 0.000 1.113 268 D CA 1.641 55.652 54.000 0.017 0.000 1.082 268 D CB -1.400 39.409 40.800 0.015 0.000 1.171 268 D HN 0.518 nan 8.370 nan 0.000 0.531 269 A N 0.521 123.353 122.820 0.020 0.000 2.354 269 A HA 0.568 4.887 4.320 -0.000 0.000 0.269 269 A C 0.470 178.078 177.584 0.040 0.000 1.109 269 A CA 0.340 52.392 52.037 0.025 0.000 0.800 269 A CB 0.596 19.606 19.000 0.017 0.000 1.045 269 A HN 0.044 nan 8.150 nan 0.000 0.489 270 T N 2.956 117.535 114.554 0.042 0.000 2.779 270 T HA 0.207 4.557 4.350 -0.000 0.000 0.296 270 T C 0.661 175.432 174.700 0.118 0.000 0.938 270 T CA 0.055 62.188 62.100 0.054 0.000 1.119 270 T CB 0.211 69.092 68.868 0.021 0.000 0.891 270 T HN 0.536 nan 8.240 nan 0.000 0.526 271 F N 4.759 124.654 119.950 -0.093 0.000 2.188 271 F HA 0.284 4.810 4.527 -0.001 0.000 0.289 271 F C 0.642 176.314 175.800 -0.213 0.000 1.082 271 F CA 0.154 58.070 58.000 -0.140 0.000 1.282 271 F CB -0.061 38.839 39.000 -0.168 0.000 1.060 271 F HN 0.394 nan 8.300 nan 0.000 0.493 272 V N -1.776 117.969 119.914 -0.281 0.000 3.049 272 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 272 V C -0.616 175.341 176.094 -0.228 0.000 1.148 272 V CA -0.532 61.493 62.300 -0.458 0.000 0.990 272 V CB 1.069 32.311 31.823 -0.968 0.000 1.039 272 V HN 0.100 nan 8.190 nan 0.000 0.430 273 T N 2.476 116.930 114.554 -0.166 0.000 2.807 273 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 273 T C -0.830 173.819 174.700 -0.085 0.000 0.993 273 T CA -0.314 61.727 62.100 -0.099 0.000 0.970 273 T CB 1.412 70.239 68.868 -0.069 0.000 0.950 273 T HN 0.847 nan 8.240 nan 0.000 0.441 274 Q N 2.357 122.118 119.800 -0.065 0.000 2.348 274 Q HA 0.411 4.751 4.340 -0.000 0.000 0.271 274 Q C -0.325 175.638 176.000 -0.062 0.000 1.067 274 Q CA -0.842 54.934 55.803 -0.045 0.000 0.839 274 Q CB 1.949 30.677 28.738 -0.017 0.000 1.354 274 Q HN 0.789 nan 8.270 nan 0.000 0.447 275 R N 0.455 120.907 120.500 -0.080 0.000 2.522 275 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 275 R C -0.656 175.562 176.300 -0.138 0.000 1.032 275 R CA -0.037 55.968 56.100 -0.158 0.000 1.049 275 R CB 0.359 30.520 30.300 -0.232 0.000 0.956 275 R HN 0.367 nan 8.270 nan 0.000 0.422 276 V N 5.995 125.804 119.914 -0.175 0.000 2.680 276 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 276 V C -1.415 174.550 176.094 -0.215 0.000 1.052 276 V CA -0.938 61.303 62.300 -0.099 0.000 0.908 276 V CB 1.235 33.043 31.823 -0.025 0.000 1.001 276 V HN 0.842 nan 8.190 nan 0.000 0.431 277 W N 5.886 127.052 121.300 -0.223 0.000 2.417 277 W HA 0.671 5.330 4.660 -0.000 0.000 0.317 277 W C 0.005 176.345 176.519 -0.299 0.000 1.121 277 W CA -0.422 56.641 57.345 -0.471 0.000 1.208 277 W CB 0.667 29.603 29.460 -0.873 0.000 1.253 277 W HN 0.653 nan 8.180 nan 0.000 0.533 278 F N 0.403 120.477 119.950 0.207 0.000 3.074 278 F HA -0.164 4.363 4.527 -0.000 0.000 0.289 278 F C 0.735 176.584 175.800 0.082 0.000 0.863 278 F CA 0.306 58.389 58.000 0.137 0.000 1.121 278 F CB -1.871 37.218 39.000 0.148 0.000 1.169 278 F HN 0.381 nan 8.300 nan 0.000 0.570 279 G N 0.210 109.115 108.800 0.176 0.000 2.597 279 G HA2 0.518 4.478 3.960 -0.000 0.000 0.317 279 G HA3 0.518 4.478 3.960 -0.000 0.000 0.317 279 G C 0.441 175.381 174.900 0.067 0.000 1.230 279 G CA -0.037 45.126 45.100 0.105 0.000 0.996 279 G HN 0.140 nan 8.290 nan 0.000 0.490 280 D N -1.164 119.264 120.400 0.047 0.000 2.378 280 D HA 0.036 4.676 4.640 -0.000 0.000 0.227 280 D C 0.521 176.828 176.300 0.012 0.000 1.012 280 D CA 0.650 54.668 54.000 0.029 0.000 0.905 280 D CB 0.294 41.109 40.800 0.025 0.000 0.895 280 D HN 0.174 nan 8.370 nan 0.000 0.532 281 K N -0.953 119.449 120.400 0.004 0.000 2.435 281 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 281 K C 0.469 177.045 176.600 -0.041 0.000 0.954 281 K CA -0.534 55.743 56.287 -0.016 0.000 0.820 281 K CB 2.145 34.636 32.500 -0.014 0.000 1.292 281 K HN -0.179 nan 8.250 nan 0.000 0.436 282 S N 0.569 116.232 115.700 -0.062 0.000 2.501 282 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 282 S C -0.008 174.516 174.600 -0.125 0.000 0.997 282 S CA 0.232 58.367 58.200 -0.109 0.000 0.919 282 S CB -0.007 63.130 63.200 -0.106 0.000 0.778 282 S HN 0.550 nan 8.310 nan 0.000 0.523 283 E N 0.270 120.420 120.200 -0.084 0.000 2.413 283 E HA 0.547 4.897 4.350 -0.000 0.000 0.277 283 E C -1.628 174.943 176.600 -0.049 0.000 0.958 283 E CA -0.918 55.436 56.400 -0.076 0.000 0.779 283 E CB 2.747 32.404 29.700 -0.072 0.000 1.278 283 E HN 0.097 nan 8.360 nan 0.000 0.456 284 V N -0.716 119.173 119.914 -0.042 0.000 2.680 284 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 284 V C -0.411 175.663 176.094 -0.034 0.000 1.052 284 V CA -1.148 61.136 62.300 -0.028 0.000 0.908 284 V CB 1.547 33.360 31.823 -0.015 0.000 1.001 284 V HN 0.615 nan 8.190 nan 0.000 0.431 285 N N 3.245 121.930 118.700 -0.025 0.000 2.470 285 N HA 0.550 5.290 4.740 -0.000 0.000 0.268 285 N C -0.944 174.555 175.510 -0.019 0.000 1.136 285 N CA -0.389 52.646 53.050 -0.025 0.000 0.961 285 N CB 0.829 39.310 38.487 -0.011 0.000 1.067 285 N HN 0.577 nan 8.380 nan 0.000 0.468 286 L N 1.240 122.441 121.223 -0.035 0.000 2.334 286 L HA 0.776 5.116 4.340 -0.000 0.000 0.273 286 L C 0.804 177.690 176.870 0.027 0.000 1.013 286 L CA -0.749 54.079 54.840 -0.019 0.000 0.816 286 L CB 1.856 43.877 42.059 -0.064 0.000 1.278 286 L HN 0.631 nan 8.230 nan 0.000 0.431 287 G N -0.093 108.747 108.800 0.067 0.000 2.706 287 G HA2 0.541 4.501 3.960 -0.000 0.000 0.307 287 G HA3 0.541 4.501 3.960 -0.000 0.000 0.307 287 G C -0.226 174.738 174.900 0.107 0.000 1.307 287 G CA 0.265 45.434 45.100 0.115 0.000 0.790 287 G HN 0.599 nan 8.290 nan 0.000 0.503 288 A N -1.681 121.185 122.820 0.078 0.000 2.115 288 A HA 0.591 4.910 4.320 -0.000 0.000 0.211 288 A C 1.805 179.420 177.584 0.052 0.000 1.169 288 A CA 1.577 53.657 52.037 0.071 0.000 0.787 288 A CB -0.854 18.184 19.000 0.063 0.000 0.858 288 A HN 2.674 nan 8.150 nan 0.000 0.474 289 G N -0.037 108.787 108.800 0.040 0.000 2.547 289 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.271 289 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.271 289 G C 0.481 175.393 174.900 0.020 0.000 1.209 289 G CA 0.307 45.425 45.100 0.028 0.000 0.959 289 G HN 0.246 nan 8.290 nan 0.000 0.563 290 E N 0.593 120.802 120.200 0.014 0.000 2.418 290 E HA 0.145 4.494 4.350 -0.000 0.000 0.197 290 E C 2.303 178.895 176.600 -0.013 0.000 1.026 290 E CA 1.203 57.605 56.400 0.003 0.000 0.862 290 E CB -0.214 29.487 29.700 0.002 0.000 0.799 290 E HN 0.964 nan 8.360 nan 0.000 0.518 291 A N 0.556 123.374 122.820 -0.003 0.000 2.460 291 A HA 0.309 4.628 4.320 -0.000 0.000 0.258 291 A C 1.695 179.286 177.584 0.012 0.000 1.300 291 A CA 0.328 52.359 52.037 -0.010 0.000 0.913 291 A CB -0.063 18.938 19.000 0.001 0.000 1.031 291 A HN 0.154 nan 8.150 nan 0.000 0.512 292 G N -0.294 108.513 108.800 0.012 0.000 3.210 292 G HA2 0.288 4.248 3.960 -0.000 0.000 0.220 292 G HA3 0.288 4.248 3.960 -0.000 0.000 0.220 292 G C 0.238 175.097 174.900 -0.069 0.000 1.200 292 G CA 0.124 45.240 45.100 0.028 0.000 0.834 292 G HN 0.352 nan 8.290 nan 0.000 0.524 293 S N -0.456 115.190 115.700 -0.091 0.000 2.508 293 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 293 S C -0.282 174.197 174.600 -0.202 0.000 1.192 293 S CA -0.417 57.701 58.200 -0.138 0.000 1.070 293 S CB 2.083 65.234 63.200 -0.082 0.000 1.004 293 S HN 0.094 nan 8.310 nan 0.000 0.493 294 V N 2.264 122.017 119.914 -0.269 0.000 2.709 294 V HA 0.487 4.606 4.120 -0.000 0.000 0.308 294 V C -0.196 175.809 176.094 -0.149 0.000 1.062 294 V CA -0.882 61.244 62.300 -0.291 0.000 0.901 294 V CB 2.045 33.510 31.823 -0.597 0.000 1.003 294 V HN 0.797 nan 8.190 nan 0.000 0.425 295 T N 6.317 120.829 114.554 -0.071 0.000 2.743 295 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 295 T C -0.144 174.611 174.700 0.093 0.000 0.972 295 T CA -0.067 62.044 62.100 0.018 0.000 0.967 295 T CB 0.377 69.252 68.868 0.011 0.000 0.926 295 T HN 0.713 nan 8.240 nan 0.000 0.459 296 I N 0.921 121.561 120.570 0.118 0.000 3.002 296 I HA 0.736 4.906 4.170 -0.000 0.000 0.310 296 I C -3.049 173.130 176.117 0.103 0.000 1.087 296 I CA -3.662 57.707 61.300 0.114 0.000 1.017 296 I CB 2.173 40.187 38.000 0.024 0.000 1.226 296 I HN 0.220 nan 8.210 nan 0.000 0.443 297 P HA 0.061 nan 4.420 nan 0.000 0.265 297 P C -0.928 176.265 177.300 -0.178 0.000 1.193 297 P CA 0.013 62.939 63.100 -0.290 0.000 0.765 297 P CB 0.377 31.948 31.700 -0.215 0.000 0.823 298 R N 2.870 123.233 120.500 -0.228 0.000 2.570 298 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 298 R C 1.219 177.462 176.300 -0.096 0.000 1.039 298 R CA 1.157 57.181 56.100 -0.125 0.000 1.065 298 R CB -0.687 29.525 30.300 -0.147 0.000 0.964 298 R HN 0.796 nan 8.270 nan 0.000 0.428 299 G N 2.515 111.277 108.800 -0.062 0.000 2.176 299 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 299 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 299 G C 0.539 175.420 174.900 -0.032 0.000 0.979 299 G CA 0.199 45.271 45.100 -0.046 0.000 0.641 299 G HN 0.597 nan 8.290 nan 0.000 0.530 300 Q N -0.469 119.312 119.800 -0.032 0.000 2.220 300 Q HA 0.341 4.681 4.340 -0.000 0.000 0.205 300 Q C 2.299 178.296 176.000 -0.004 0.000 0.865 300 Q CA 0.155 55.948 55.803 -0.017 0.000 0.960 300 Q CB 0.341 29.067 28.738 -0.019 0.000 1.097 300 Q HN 0.577 nan 8.270 nan 0.000 0.493 301 L N 1.924 123.142 121.223 -0.008 0.000 2.079 301 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 301 L C 2.076 178.952 176.870 0.011 0.000 1.081 301 L CA 2.043 56.882 54.840 -0.002 0.000 0.752 301 L CB -0.290 41.764 42.059 -0.009 0.000 0.896 301 L HN 0.167 nan 8.230 nan 0.000 0.433 302 K N -1.609 118.795 120.400 0.007 0.000 2.362 302 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 302 K C 1.201 177.813 176.600 0.020 0.000 1.046 302 K CA 1.865 58.159 56.287 0.013 0.000 0.952 302 K CB -0.536 31.968 32.500 0.007 0.000 0.753 302 K HN 0.483 nan 8.250 nan 0.000 0.466 303 N N 0.428 119.141 118.700 0.022 0.000 2.236 303 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 303 N C -0.710 174.827 175.510 0.045 0.000 1.114 303 N CA -0.494 52.573 53.050 0.029 0.000 0.859 303 N CB 0.338 38.839 38.487 0.023 0.000 0.982 303 N HN 0.043 nan 8.380 nan 0.000 0.493 304 L N 2.037 123.291 121.223 0.051 0.000 2.462 304 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 304 L C -0.386 176.546 176.870 0.103 0.000 1.166 304 L CA 0.338 55.228 54.840 0.083 0.000 0.880 304 L CB 0.273 42.379 42.059 0.078 0.000 1.142 304 L HN -0.100 nan 8.230 nan 0.000 0.473 305 K N 4.740 125.213 120.400 0.121 0.000 2.208 305 K HA 0.835 5.155 4.320 -0.000 0.000 0.247 305 K C -1.006 175.671 176.600 0.128 0.000 0.953 305 K CA -0.611 55.741 56.287 0.108 0.000 0.837 305 K CB 1.891 34.437 32.500 0.076 0.000 1.131 305 K HN 0.630 nan 8.250 nan 0.000 0.431 306 A N 0.904 123.768 122.820 0.073 0.000 2.374 306 A HA 0.640 4.960 4.320 -0.000 0.000 0.305 306 A C -0.554 177.056 177.584 0.044 0.000 1.053 306 A CA -0.565 51.431 52.037 -0.067 0.000 0.726 306 A CB 0.970 19.890 19.000 -0.134 0.000 1.229 306 A HN 0.739 nan 8.150 nan 0.000 0.431 307 S N 0.641 116.348 115.700 0.012 0.000 2.671 307 S HA 0.922 5.392 4.470 -0.000 0.000 0.299 307 S C -0.735 174.003 174.600 0.230 0.000 1.116 307 S CA -0.600 57.678 58.200 0.130 0.000 0.912 307 S CB 1.298 64.507 63.200 0.014 0.000 1.130 307 S HN 1.614 nan 8.310 nan 0.000 0.501 308 Y N -1.647 118.660 120.300 0.012 0.000 2.605 308 Y HA 0.889 5.439 4.550 0.000 0.000 0.343 308 Y C -0.927 174.941 175.900 -0.054 0.000 1.036 308 Y CA -1.045 57.042 58.100 -0.022 0.000 1.065 308 Y CB 1.191 39.587 38.460 -0.107 0.000 1.288 308 Y HN 0.695 nan 8.280 nan 0.000 0.481 309 T N 3.049 117.599 114.554 -0.007 0.000 2.916 309 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 309 T C -0.991 173.723 174.700 0.024 0.000 1.031 309 T CA -0.686 61.360 62.100 -0.091 0.000 0.993 309 T CB 1.336 70.172 68.868 -0.054 0.000 1.045 309 T HN 0.674 nan 8.240 nan 0.000 0.454 310 L N 2.796 124.018 121.223 -0.002 0.000 2.275 310 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 310 L C 1.912 178.789 176.870 0.011 0.000 1.046 310 L CA -0.726 54.137 54.840 0.038 0.000 0.805 310 L CB 1.156 43.244 42.059 0.047 0.000 1.193 310 L HN 0.901 nan 8.230 nan 0.000 0.426 311 T N -1.437 113.128 114.554 0.019 0.000 2.812 311 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 311 T C 0.716 175.418 174.700 0.004 0.000 1.042 311 T CA 0.460 62.564 62.100 0.008 0.000 1.140 311 T CB -0.018 68.857 68.868 0.012 0.000 0.870 311 T HN 0.346 nan 8.240 nan 0.000 0.445 312 E N 2.400 122.607 120.200 0.012 0.000 1.996 312 E HA 0.249 4.599 4.350 -0.000 0.000 0.280 312 E C -1.701 174.905 176.600 0.010 0.000 1.092 312 E CA -2.885 53.519 56.400 0.008 0.000 0.862 312 E CB 1.142 30.850 29.700 0.014 0.000 1.066 312 E HN 0.181 nan 8.360 nan 0.000 0.396 313 P HA -0.243 nan 4.420 nan 0.000 0.224 313 P C 0.229 177.539 177.300 0.016 0.000 1.154 313 P CA 1.727 64.825 63.100 -0.004 0.000 0.868 313 P CB 0.306 31.991 31.700 -0.025 0.000 0.782 314 Q N -3.075 116.734 119.800 0.014 0.000 2.534 314 Q HA 0.419 4.759 4.340 -0.000 0.000 0.290 314 Q C -1.442 174.607 176.000 0.081 0.000 0.991 314 Q CA -1.084 54.772 55.803 0.087 0.000 0.783 314 Q CB 0.878 29.692 28.738 0.127 0.000 1.470 314 Q HN -0.194 nan 8.270 nan 0.000 0.406 315 L N 1.612 122.930 121.223 0.159 0.000 2.275 315 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 315 L C -0.306 176.664 176.870 0.166 0.000 1.046 315 L CA 0.308 55.219 54.840 0.117 0.000 0.805 315 L CB 1.644 43.753 42.059 0.084 0.000 1.193 315 L HN 0.775 nan 8.230 nan 0.000 0.426 316 T N 1.741 116.351 114.554 0.092 0.000 2.855 316 T HA 0.789 5.139 4.350 -0.000 0.000 0.281 316 T C 0.180 174.942 174.700 0.104 0.000 1.007 316 T CA -0.744 61.417 62.100 0.102 0.000 1.009 316 T CB 1.688 70.600 68.868 0.073 0.000 0.983 316 T HN 0.696 nan 8.240 nan 0.000 0.455 317 A N 3.865 126.762 122.820 0.129 0.000 2.386 317 A HA 0.602 4.921 4.320 -0.000 0.000 0.246 317 A C -1.934 175.715 177.584 0.108 0.000 1.089 317 A CA -1.096 51.007 52.037 0.110 0.000 0.790 317 A CB -0.624 18.448 19.000 0.119 0.000 1.042 317 A HN 0.660 nan 8.150 nan 0.000 0.497 318 P HA 0.486 nan 4.420 nan 0.000 0.276 318 P C -1.354 175.975 177.300 0.048 0.000 1.244 318 P CA -0.307 62.829 63.100 0.060 0.000 0.801 318 P CB 0.801 32.531 31.700 0.048 0.000 1.006 319 L N 2.217 123.464 121.223 0.040 0.000 2.385 319 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 319 L C 0.138 177.023 176.870 0.026 0.000 0.990 319 L CA -0.805 54.054 54.840 0.032 0.000 0.821 319 L CB 1.617 43.694 42.059 0.030 0.000 1.279 319 L HN 0.373 nan 8.230 nan 0.000 0.412 320 K N 2.508 122.922 120.400 0.024 0.000 2.159 320 K HA 0.425 4.745 4.320 -0.000 0.000 0.266 320 K C -0.370 176.242 176.600 0.020 0.000 0.975 320 K CA -0.806 55.493 56.287 0.021 0.000 0.865 320 K CB 1.104 33.616 32.500 0.020 0.000 1.087 320 K HN 0.255 nan 8.250 nan 0.000 0.446 321 K N 1.385 121.796 120.400 0.018 0.000 2.427 321 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 321 K C 0.835 177.446 176.600 0.019 0.000 1.094 321 K CA 1.712 58.009 56.287 0.018 0.000 1.184 321 K CB -0.468 32.043 32.500 0.017 0.000 0.796 321 K HN 0.896 nan 8.250 nan 0.000 0.491 322 G N 2.424 111.236 108.800 0.021 0.000 2.217 322 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 322 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 322 G C 0.068 174.981 174.900 0.022 0.000 0.990 322 G CA 0.321 45.433 45.100 0.021 0.000 0.627 322 G HN 0.671 nan 8.290 nan 0.000 0.522 323 Q N 0.718 120.531 119.800 0.022 0.000 2.315 323 Q HA 0.408 4.748 4.340 -0.000 0.000 0.289 323 Q C 0.263 176.278 176.000 0.025 0.000 1.044 323 Q CA -0.060 55.756 55.803 0.022 0.000 0.920 323 Q CB 0.687 29.439 28.738 0.023 0.000 1.214 323 Q HN 0.273 nan 8.270 nan 0.000 0.392 324 V N 5.445 125.374 119.914 0.025 0.000 2.432 324 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 324 V C 0.458 176.570 176.094 0.029 0.000 1.046 324 V CA -0.127 62.191 62.300 0.029 0.000 0.945 324 V CB 1.378 33.217 31.823 0.027 0.000 0.992 324 V HN 0.782 nan 8.190 nan 0.000 0.471 325 V N 3.936 123.870 119.914 0.034 0.000 3.398 325 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 325 V C 0.835 176.954 176.094 0.043 0.000 1.496 325 V CA 0.894 63.215 62.300 0.034 0.000 1.044 325 V CB 0.163 32.005 31.823 0.033 0.000 0.880 325 V HN 1.050 nan 8.190 nan 0.000 0.443 326 G N -0.487 108.343 108.800 0.050 0.000 2.441 326 G HA2 0.420 4.380 3.960 -0.000 0.000 0.225 326 G HA3 0.420 4.380 3.960 -0.000 0.000 0.225 326 G C -1.163 173.776 174.900 0.065 0.000 1.200 326 G CA 0.134 45.268 45.100 0.057 0.000 0.947 326 G HN -0.099 nan 8.290 nan 0.000 0.484 327 T N 0.489 115.090 114.554 0.080 0.000 2.916 327 T HA 0.622 4.972 4.350 -0.000 0.000 0.298 327 T C -0.717 174.045 174.700 0.103 0.000 1.031 327 T CA -0.192 61.951 62.100 0.071 0.000 0.993 327 T CB 1.425 70.317 68.868 0.042 0.000 1.045 327 T HN 0.486 nan 8.240 nan 0.000 0.454 328 I N 2.570 123.185 120.570 0.075 0.000 2.354 328 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 328 I C -0.456 175.575 176.117 -0.142 0.000 0.989 328 I CA -0.590 60.711 61.300 0.001 0.000 1.188 328 I CB 1.582 39.545 38.000 -0.062 0.000 1.342 328 I HN 0.526 nan 8.210 nan 0.000 0.457 329 D N 5.600 125.885 120.400 -0.192 0.000 2.278 329 D HA 0.500 5.140 4.640 -0.000 0.000 0.245 329 D C -1.260 174.867 176.300 -0.288 0.000 1.052 329 D CA -0.170 53.742 54.000 -0.147 0.000 0.834 329 D CB 1.135 41.917 40.800 -0.031 0.000 1.194 329 D HN 0.116 nan 8.370 nan 0.000 0.481 330 F N 2.065 122.043 119.950 0.047 0.000 2.436 330 F HA 0.476 5.003 4.527 -0.001 0.000 0.340 330 F C 0.423 176.244 175.800 0.036 0.000 1.113 330 F CA -0.664 57.357 58.000 0.035 0.000 1.022 330 F CB 1.677 40.688 39.000 0.018 0.000 1.128 330 F HN 0.145 nan 8.300 nan 0.000 0.466 331 Q N 2.543 122.463 119.800 0.200 0.000 2.413 331 Q HA 0.751 5.091 4.340 -0.000 0.000 0.276 331 Q C -1.793 174.273 176.000 0.111 0.000 1.099 331 Q CA -0.948 54.929 55.803 0.124 0.000 0.814 331 Q CB 3.021 31.805 28.738 0.078 0.000 1.379 331 Q HN 0.475 nan 8.270 nan 0.000 0.436 332 L N 2.466 123.739 121.223 0.083 0.000 2.470 332 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 332 L C -1.168 175.732 176.870 0.049 0.000 0.964 332 L CA -0.207 54.672 54.840 0.064 0.000 0.839 332 L CB 1.850 43.946 42.059 0.061 0.000 1.276 332 L HN 0.685 nan 8.230 nan 0.000 0.403 333 N N 4.162 122.885 118.700 0.039 0.000 2.707 333 N HA -0.225 4.515 4.740 -0.000 0.000 0.253 333 N C 0.942 176.471 175.510 0.032 0.000 0.998 333 N CA 1.378 54.447 53.050 0.031 0.000 0.751 333 N CB -0.878 37.625 38.487 0.026 0.000 0.920 333 N HN 1.164 nan 8.380 nan 0.000 0.539 334 G N -1.689 107.132 108.800 0.034 0.000 2.231 334 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.206 334 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.206 334 G C -0.102 174.818 174.900 0.033 0.000 0.996 334 G CA 0.368 45.486 45.100 0.030 0.000 0.645 334 G HN 0.559 nan 8.290 nan 0.000 0.498 335 K N 0.967 121.393 120.400 0.042 0.000 2.371 335 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 335 K C -0.337 176.298 176.600 0.059 0.000 0.934 335 K CA -0.132 56.182 56.287 0.045 0.000 0.798 335 K CB 1.770 34.297 32.500 0.045 0.000 1.204 335 K HN 0.163 nan 8.250 nan 0.000 0.427 336 S N 3.447 119.182 115.700 0.057 0.000 2.533 336 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 336 S C 1.126 175.777 174.600 0.085 0.000 1.304 336 S CA -0.469 57.775 58.200 0.074 0.000 1.063 336 S CB -0.007 63.230 63.200 0.061 0.000 0.881 336 S HN 0.577 nan 8.310 nan 0.000 0.493 337 I N 0.664 121.302 120.570 0.113 0.000 4.139 337 I HA 0.579 4.749 4.170 -0.000 0.000 0.335 337 I C 0.054 176.238 176.117 0.111 0.000 1.327 337 I CA -0.175 61.189 61.300 0.107 0.000 1.112 337 I CB 0.177 38.240 38.000 0.106 0.000 1.058 337 I HN 0.471 nan 8.210 nan 0.000 0.396 338 E N 1.768 122.060 120.200 0.153 0.000 2.830 338 E HA 0.221 4.571 4.350 -0.000 0.000 0.333 338 E C -1.670 175.081 176.600 0.251 0.000 0.974 338 E CA -0.330 56.176 56.400 0.176 0.000 0.819 338 E CB 2.177 31.965 29.700 0.147 0.000 1.293 338 E HN 0.290 nan 8.360 nan 0.000 0.419 339 Q N 2.911 122.812 119.800 0.167 0.000 2.333 339 Q HA 0.474 4.814 4.340 -0.000 0.000 0.267 339 Q C -0.992 175.091 176.000 0.139 0.000 1.012 339 Q CA -0.792 55.092 55.803 0.135 0.000 0.824 339 Q CB 1.191 29.975 28.738 0.076 0.000 1.290 339 Q HN 0.235 nan 8.270 nan 0.000 0.449 340 R N 2.754 123.340 120.500 0.143 0.000 2.892 340 R HA 0.589 4.929 4.340 -0.000 0.000 0.265 340 R C -2.619 173.733 176.300 0.086 0.000 1.025 340 R CA -2.500 53.677 56.100 0.128 0.000 0.982 340 R CB 0.908 31.327 30.300 0.198 0.000 1.185 340 R HN 0.527 nan 8.270 nan 0.000 0.484 341 P HA 0.117 nan 4.420 nan 0.000 0.276 341 P C -0.528 176.819 177.300 0.078 0.000 1.230 341 P CA -0.490 62.647 63.100 0.063 0.000 0.776 341 P CB 0.489 32.217 31.700 0.046 0.000 0.888 342 L N 5.905 127.178 121.223 0.084 0.000 2.315 342 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 342 L C -0.173 176.734 176.870 0.062 0.000 1.089 342 L CA -0.088 54.807 54.840 0.092 0.000 0.833 342 L CB -0.687 41.433 42.059 0.102 0.000 1.170 342 L HN 0.271 nan 8.230 nan 0.000 0.442 343 I N 2.794 123.398 120.570 0.056 0.000 2.693 343 I HA 0.560 4.730 4.170 -0.000 0.000 0.303 343 I C -0.529 175.606 176.117 0.030 0.000 1.025 343 I CA -1.187 60.137 61.300 0.040 0.000 1.086 343 I CB 1.906 39.928 38.000 0.037 0.000 1.268 343 I HN 0.150 nan 8.210 nan 0.000 0.440 344 V N 5.839 125.768 119.914 0.024 0.000 2.585 344 V HA 0.028 4.147 4.120 -0.000 0.000 0.296 344 V C 1.145 177.250 176.094 0.018 0.000 1.035 344 V CA 0.036 62.347 62.300 0.018 0.000 1.084 344 V CB 0.990 32.824 31.823 0.018 0.000 0.953 344 V HN 0.782 nan 8.190 nan 0.000 0.483 345 M N 2.853 122.461 119.600 0.014 0.000 2.421 345 M HA 0.281 4.760 4.480 -0.000 0.000 0.258 345 M C 0.392 176.700 176.300 0.013 0.000 1.122 345 M CA 0.552 55.861 55.300 0.016 0.000 1.078 345 M CB -0.091 32.519 32.600 0.016 0.000 1.380 345 M HN 0.795 nan 8.290 nan 0.000 0.499 346 E N 0.426 120.632 120.200 0.010 0.000 2.317 346 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 346 E C -1.122 175.485 176.600 0.011 0.000 0.885 346 E CA -0.734 55.672 56.400 0.009 0.000 0.760 346 E CB 0.890 30.593 29.700 0.005 0.000 1.227 346 E HN 0.068 nan 8.360 nan 0.000 0.434 347 N N 0.630 119.338 118.700 0.013 0.000 2.412 347 N HA 0.195 4.934 4.740 -0.000 0.000 0.254 347 N C -0.939 174.580 175.510 0.015 0.000 1.232 347 N CA -0.034 53.025 53.050 0.015 0.000 0.880 347 N CB 0.919 39.415 38.487 0.015 0.000 1.076 347 N HN 0.336 nan 8.380 nan 0.000 0.458 348 V N 0.979 120.905 119.914 0.019 0.000 2.482 348 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 348 V C -0.572 175.541 176.094 0.032 0.000 1.026 348 V CA -0.826 61.487 62.300 0.022 0.000 0.856 348 V CB 1.342 33.176 31.823 0.019 0.000 1.001 348 V HN 0.536 nan 8.190 nan 0.000 0.424 349 E N 3.733 123.952 120.200 0.032 0.000 2.371 349 E HA 0.304 4.653 4.350 -0.000 0.000 0.257 349 E C -0.140 176.492 176.600 0.053 0.000 1.134 349 E CA -0.484 55.939 56.400 0.038 0.000 0.919 349 E CB 0.943 30.662 29.700 0.030 0.000 1.025 349 E HN 0.840 nan 8.360 nan 0.000 0.438 350 E N 0.598 120.834 120.200 0.061 0.000 2.481 350 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 350 E C 0.584 177.224 176.600 0.067 0.000 0.992 350 E CA 0.100 56.548 56.400 0.079 0.000 0.938 350 E CB 0.288 30.030 29.700 0.069 0.000 0.933 350 E HN 0.561 nan 8.360 nan 0.000 0.453 351 G N 1.220 110.071 108.800 0.085 0.000 2.508 351 G HA2 0.511 4.471 3.960 -0.000 0.000 0.278 351 G HA3 0.511 4.471 3.960 -0.000 0.000 0.278 351 G C 0.367 175.295 174.900 0.047 0.000 1.389 351 G CA -0.035 45.104 45.100 0.066 0.000 1.050 351 G HN 0.792 nan 8.290 nan 0.000 0.522 352 G N 0.000 108.822 108.800 0.036 0.000 5.446 352 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 352 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 352 G CA 0.000 45.112 45.100 0.021 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925