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 1rtw_1_A DATA FIRST_RESID 2 DATA SEQUENCE FSEELIKENE NIWRRFLPHK FLIEXAENTI KKENFEKWLV NDYYFVKNAL DATA SEQUENCE RFXALLXAKA PDDLLPFFAE SIYYISKELE XFEKKAQELG ISLNGEIDWR DATA SEQUENCE AKSYVNYLLS VASLGSFLEG FTALYCEEKA YYEAWKWVRE NLKERSPYQE DATA SEQUENCE FINHWSSQEF GEYVKRIEKI LNSLAEKHGE FEKERAREVF KEVSKFELIF DATA SEQUENCE WDIAY 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.708 175.800 -0.154 0.000 0.967 2 F CA 0.000 57.936 58.000 -0.107 0.000 1.383 2 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 3 S N 0.950 116.575 115.700 -0.126 0.000 2.359 3 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 3 S C 1.644 176.114 174.600 -0.217 0.000 1.035 3 S CA 1.656 59.722 58.200 -0.224 0.000 1.018 3 S CB -0.641 62.432 63.200 -0.213 0.000 0.876 3 S HN 0.463 nan 8.310 nan 0.000 0.448 4 E N 1.595 121.709 120.200 -0.143 0.000 2.085 4 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 4 E C 2.185 178.658 176.600 -0.212 0.000 0.994 4 E CA 1.450 57.769 56.400 -0.134 0.000 0.801 4 E CB -0.437 29.219 29.700 -0.073 0.000 0.743 4 E HN 0.774 nan 8.360 nan 0.000 0.453 5 E N 0.615 120.670 120.200 -0.242 0.000 2.077 5 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 5 E C 2.384 178.730 176.600 -0.424 0.000 0.989 5 E CA 0.715 56.952 56.400 -0.273 0.000 0.800 5 E CB -0.154 29.412 29.700 -0.222 0.000 0.746 5 E HN 0.185 nan 8.360 nan 0.000 0.452 6 L N 0.650 121.456 121.223 -0.695 0.000 2.012 6 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 6 L C 2.499 178.872 176.870 -0.829 0.000 1.073 6 L CA 1.112 55.338 54.840 -1.024 0.000 0.748 6 L CB -0.456 40.550 42.059 -1.754 0.000 0.891 6 L HN 0.168 nan 8.230 nan 0.000 0.431 7 I N -0.226 119.948 120.570 -0.659 0.000 2.361 7 I HA -0.282 3.887 4.170 -0.001 0.000 0.251 7 I C 2.626 178.530 176.117 -0.356 0.000 1.133 7 I CA 1.274 62.256 61.300 -0.531 0.000 1.413 7 I CB -0.264 37.478 38.000 -0.430 0.000 1.073 7 I HN 0.243 nan 8.210 nan 0.000 0.424 8 K N 0.991 121.232 120.400 -0.266 0.000 2.296 8 K HA -0.173 4.146 4.320 -0.001 0.000 0.200 8 K C 1.970 178.494 176.600 -0.127 0.000 1.048 8 K CA 0.972 57.158 56.287 -0.168 0.000 0.966 8 K CB 0.132 32.552 32.500 -0.132 0.000 0.754 8 K HN 0.306 nan 8.250 nan 0.000 0.466 9 E N -0.302 119.815 120.200 -0.139 0.000 2.447 9 E HA -0.022 4.327 4.350 -0.001 0.000 0.195 9 E C 0.394 176.984 176.600 -0.016 0.000 1.028 9 E CA 0.278 56.635 56.400 -0.073 0.000 0.876 9 E CB 0.378 30.030 29.700 -0.081 0.000 0.885 9 E HN 0.266 nan 8.360 nan 0.000 0.500 10 N N 0.809 119.500 118.700 -0.015 0.000 2.197 10 N HA -0.014 4.726 4.740 -0.001 0.000 0.228 10 N C 0.695 176.243 175.510 0.064 0.000 1.212 10 N CA -0.009 53.099 53.050 0.098 0.000 0.883 10 N CB 0.657 39.317 38.487 0.288 0.000 1.107 10 N HN 0.227 nan 8.380 nan 0.000 0.519 11 E N 2.305 122.478 120.200 -0.044 0.000 2.130 11 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 11 E C 1.658 178.269 176.600 0.019 0.000 0.998 11 E CA 1.393 57.766 56.400 -0.045 0.000 0.806 11 E CB 0.103 29.762 29.700 -0.068 0.000 0.738 11 E HN 0.414 nan 8.360 nan 0.000 0.459 12 N N 0.405 119.117 118.700 0.019 0.000 2.381 12 N HA -0.157 4.582 4.740 -0.001 0.000 0.182 12 N C 1.927 177.450 175.510 0.022 0.000 1.025 12 N CA 1.013 54.069 53.050 0.009 0.000 0.888 12 N CB -0.229 38.258 38.487 0.000 0.000 0.965 12 N HN 0.297 nan 8.380 nan 0.000 0.438 13 I N -0.461 120.162 120.570 0.088 0.000 2.277 13 I HA -0.093 4.077 4.170 -0.001 0.000 0.243 13 I C 1.879 178.000 176.117 0.006 0.000 1.094 13 I CA 0.733 62.092 61.300 0.099 0.000 1.393 13 I CB -0.300 37.814 38.000 0.190 0.000 1.078 13 I HN 0.030 nan 8.210 nan 0.000 0.417 14 W N 1.254 122.376 121.300 -0.296 0.000 2.342 14 W HA -0.164 4.496 4.660 -0.001 0.000 0.297 14 W C 2.697 178.695 176.519 -0.868 0.000 1.213 14 W CA 1.058 57.926 57.345 -0.796 0.000 1.251 14 W CB -0.618 28.586 29.460 -0.426 0.000 1.136 14 W HN 0.007 nan 8.180 nan 0.000 0.526 15 R N 0.275 120.637 120.500 -0.231 0.000 2.193 15 R HA -0.083 4.257 4.340 -0.001 0.000 0.229 15 R C 2.083 178.218 176.300 -0.276 0.000 1.110 15 R CA 1.068 57.030 56.100 -0.230 0.000 0.988 15 R CB -0.164 30.067 30.300 -0.116 0.000 0.871 15 R HN 0.106 nan 8.270 nan 0.000 0.458 16 R N -0.489 119.866 120.500 -0.242 0.000 2.235 16 R HA -0.080 4.259 4.340 -0.001 0.000 0.213 16 R C 0.686 176.930 176.300 -0.093 0.000 1.059 16 R CA 0.963 56.981 56.100 -0.137 0.000 0.997 16 R CB 0.080 30.363 30.300 -0.028 0.000 0.884 16 R HN 0.318 nan 8.270 nan 0.000 0.462 17 F N -2.063 117.786 119.950 -0.169 0.000 2.698 17 F HA 0.401 4.928 4.527 -0.001 0.000 0.304 17 F C -0.102 175.408 175.800 -0.483 0.000 1.108 17 F CA -0.679 57.132 58.000 -0.315 0.000 1.263 17 F CB 0.201 39.048 39.000 -0.254 0.000 1.013 17 F HN -0.257 nan 8.300 nan 0.000 0.532 18 L N 4.306 125.229 121.223 -0.501 0.000 2.594 18 L HA 0.439 4.778 4.340 -0.001 0.000 0.245 18 L C -2.697 173.753 176.870 -0.699 0.000 1.460 18 L CA -1.382 53.118 54.840 -0.566 0.000 0.865 18 L CB 1.146 43.014 42.059 -0.319 0.000 1.131 18 L HN -0.073 nan 8.230 nan 0.000 0.506 19 P HA 0.292 nan 4.420 nan 0.000 0.287 19 P C -1.211 175.680 177.300 -0.682 0.000 1.290 19 P CA -0.374 61.969 63.100 -1.262 0.000 0.889 19 P CB 2.008 32.348 31.700 -2.266 0.000 1.190 20 H N 1.121 119.776 119.070 -0.692 0.000 2.517 20 H HA 0.181 4.736 4.556 -0.001 0.000 0.346 20 H C 1.118 176.230 175.328 -0.360 0.000 1.222 20 H CA -0.377 55.406 56.048 -0.443 0.000 1.314 20 H CB 1.859 31.327 29.762 -0.489 0.000 1.609 20 H HN 0.435 nan 8.280 nan 0.000 0.571 21 K N 1.933 121.861 120.400 -0.787 0.000 2.113 21 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 21 K C 1.836 178.430 176.600 -0.011 0.000 1.047 21 K CA 1.570 57.619 56.287 -0.398 0.000 0.928 21 K CB -0.222 31.963 32.500 -0.525 0.000 0.716 21 K HN 0.512 nan 8.250 nan 0.000 0.446 22 F N 1.454 121.539 119.950 0.224 0.000 2.134 22 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 22 F C 1.722 177.441 175.800 -0.134 0.000 1.097 22 F CA 1.285 59.400 58.000 0.192 0.000 1.264 22 F CB 0.010 39.163 39.000 0.254 0.000 1.001 22 F HN -0.036 nan 8.300 nan 0.000 0.479 23 L N -0.213 120.858 121.223 -0.254 0.000 2.141 23 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 23 L C 2.346 179.151 176.870 -0.108 0.000 1.094 23 L CA 1.063 55.678 54.840 -0.376 0.000 0.763 23 L CB -0.691 40.993 42.059 -0.625 0.000 0.908 23 L HN 0.192 nan 8.230 nan 0.000 0.437 24 I N -0.537 119.946 120.570 -0.146 0.000 2.226 24 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 24 I C 1.413 177.536 176.117 0.010 0.000 1.100 24 I CA 0.809 62.124 61.300 0.024 0.000 1.374 24 I CB -0.196 37.760 38.000 -0.073 0.000 1.057 24 I HN 0.278 nan 8.210 nan 0.000 0.413 28 E N 0.706 120.918 120.200 0.020 0.000 2.479 28 E HA 0.149 4.498 4.350 -0.001 0.000 0.193 28 E C -0.155 176.446 176.600 0.001 0.000 1.049 28 E CA 0.152 56.556 56.400 0.006 0.000 0.870 28 E CB -0.156 29.550 29.700 0.010 0.000 0.944 28 E HN 0.627 nan 8.360 nan 0.000 0.492 29 N N -0.068 118.637 118.700 0.007 0.000 2.708 29 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 29 N C 0.695 176.211 175.510 0.011 0.000 1.123 29 N CA 1.190 54.245 53.050 0.009 0.000 0.739 29 N CB -1.412 37.067 38.487 -0.012 0.000 1.113 29 N HN 0.307 nan 8.380 nan 0.000 0.561 30 T N -2.955 111.605 114.554 0.010 0.000 3.107 30 T HA 0.184 4.533 4.350 -0.001 0.000 0.249 30 T C 0.697 175.416 174.700 0.032 0.000 1.096 30 T CA -0.342 61.768 62.100 0.017 0.000 1.012 30 T CB 0.404 69.278 68.868 0.010 0.000 0.977 30 T HN 0.406 nan 8.240 nan 0.000 0.527 31 I N 2.426 123.011 120.570 0.025 0.000 2.668 31 I HA 0.120 4.289 4.170 -0.001 0.000 0.285 31 I C -0.023 176.149 176.117 0.092 0.000 1.168 31 I CA -0.391 60.927 61.300 0.029 0.000 1.424 31 I CB 0.464 38.410 38.000 -0.090 0.000 1.377 31 I HN 0.121 nan 8.210 nan 0.000 0.560 32 K N 6.895 127.362 120.400 0.112 0.000 2.270 32 K HA 0.063 4.382 4.320 -0.001 0.000 0.276 32 K C 0.798 177.493 176.600 0.159 0.000 1.023 32 K CA -0.344 56.018 56.287 0.126 0.000 0.955 32 K CB 1.019 33.595 32.500 0.126 0.000 0.975 32 K HN 0.511 nan 8.250 nan 0.000 0.471 33 K N 1.815 122.312 120.400 0.162 0.000 2.211 33 K HA -0.218 4.101 4.320 -0.001 0.000 0.204 33 K C 0.951 177.668 176.600 0.194 0.000 1.047 33 K CA 1.645 58.054 56.287 0.202 0.000 0.935 33 K CB 0.235 32.828 32.500 0.156 0.000 0.728 33 K HN 0.440 nan 8.250 nan 0.000 0.452 34 E N 0.148 120.433 120.200 0.141 0.000 2.072 34 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 34 E C 1.403 178.062 176.600 0.099 0.000 0.982 34 E CA 1.474 57.941 56.400 0.111 0.000 0.803 34 E CB -0.106 29.647 29.700 0.088 0.000 0.755 34 E HN 0.419 nan 8.360 nan 0.000 0.453 35 N N -0.575 118.183 118.700 0.097 0.000 2.270 35 N HA -0.078 4.661 4.740 -0.001 0.000 0.181 35 N C 1.370 176.982 175.510 0.170 0.000 1.016 35 N CA 0.519 53.583 53.050 0.024 0.000 0.870 35 N CB -0.128 38.298 38.487 -0.101 0.000 0.979 35 N HN 0.062 nan 8.380 nan 0.000 0.431 36 F N 2.051 122.061 119.950 0.101 0.000 2.163 36 F HA -0.028 4.498 4.527 -0.001 0.000 0.297 36 F C 2.397 178.311 175.800 0.190 0.000 1.094 36 F CA 1.056 59.131 58.000 0.124 0.000 1.290 36 F CB -0.089 38.782 39.000 -0.214 0.000 1.017 36 F HN 0.005 nan 8.300 nan 0.000 0.483 37 E N 0.412 120.722 120.200 0.183 0.000 2.118 37 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 37 E C 2.275 178.874 176.600 -0.002 0.000 0.992 37 E CA 1.544 58.007 56.400 0.105 0.000 0.804 37 E CB -0.262 29.521 29.700 0.138 0.000 0.741 37 E HN 0.445 nan 8.360 nan 0.000 0.458 38 K N -0.355 120.045 120.400 -0.001 0.000 2.062 38 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 38 K C 1.915 178.452 176.600 -0.105 0.000 1.051 38 K CA 1.288 57.542 56.287 -0.054 0.000 0.941 38 K CB -0.360 32.105 32.500 -0.059 0.000 0.719 38 K HN 0.300 nan 8.250 nan 0.000 0.440 39 W N 1.334 122.476 121.300 -0.262 0.000 2.363 39 W HA -0.217 4.442 4.660 -0.001 0.000 0.296 39 W C 1.566 177.982 176.519 -0.172 0.000 1.212 39 W CA 1.032 58.193 57.345 -0.307 0.000 1.260 39 W CB -0.284 28.883 29.460 -0.487 0.000 1.131 39 W HN 0.118 nan 8.180 nan 0.000 0.530 40 L N 0.331 121.327 121.223 -0.379 0.000 2.017 40 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 40 L C 2.388 179.182 176.870 -0.127 0.000 1.073 40 L CA 2.061 56.662 54.840 -0.398 0.000 0.745 40 L CB -1.242 40.670 42.059 -0.244 0.000 0.894 40 L HN -0.037 nan 8.230 nan 0.000 0.432 41 V N 0.145 119.999 119.914 -0.100 0.000 2.343 41 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 41 V C 2.338 178.414 176.094 -0.030 0.000 1.051 41 V CA 2.023 64.306 62.300 -0.028 0.000 1.036 41 V CB -0.785 31.015 31.823 -0.039 0.000 0.654 41 V HN 0.536 nan 8.190 nan 0.000 0.451 42 N N -0.167 118.451 118.700 -0.136 0.000 2.270 42 N HA -0.158 4.581 4.740 -0.001 0.000 0.181 42 N C 1.598 177.159 175.510 0.085 0.000 1.016 42 N CA 1.593 54.584 53.050 -0.098 0.000 0.870 42 N CB -0.119 38.183 38.487 -0.308 0.000 0.979 42 N HN 0.516 nan 8.380 nan 0.000 0.431 43 D N -0.214 120.079 120.400 -0.178 0.000 2.194 43 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 43 D C 1.825 177.889 176.300 -0.393 0.000 0.964 43 D CA 0.375 54.188 54.000 -0.311 0.000 0.846 43 D CB 0.024 40.373 40.800 -0.752 0.000 0.962 43 D HN 0.180 nan 8.370 nan 0.000 0.490 44 Y N -0.142 119.802 120.300 -0.594 0.000 2.165 44 Y HA -0.280 4.270 4.550 -0.001 0.000 0.286 44 Y C 1.931 177.600 175.900 -0.385 0.000 1.155 44 Y CA 1.739 59.366 58.100 -0.788 0.000 1.164 44 Y CB -0.811 37.421 38.460 -0.380 0.000 0.978 44 Y HN 0.139 nan 8.280 nan 0.000 0.513 45 Y N -0.589 119.547 120.300 -0.274 0.000 2.181 45 Y HA -0.300 4.249 4.550 -0.001 0.000 0.288 45 Y C 2.276 177.981 175.900 -0.325 0.000 1.146 45 Y CA 1.968 59.898 58.100 -0.284 0.000 1.164 45 Y CB -0.888 37.502 38.460 -0.117 0.000 0.982 45 Y HN 0.211 nan 8.280 nan 0.000 0.515 46 F N -0.200 119.549 119.950 -0.336 0.000 2.134 46 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 46 F C 2.073 177.511 175.800 -0.604 0.000 1.097 46 F CA 1.800 59.486 58.000 -0.525 0.000 1.264 46 F CB -0.646 37.975 39.000 -0.632 0.000 1.001 46 F HN -0.094 nan 8.300 nan 0.000 0.479 47 V N 0.660 120.294 119.914 -0.467 0.000 2.407 47 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 47 V C 2.342 178.109 176.094 -0.545 0.000 1.055 47 V CA 2.133 64.155 62.300 -0.464 0.000 1.049 47 V CB -0.710 30.858 31.823 -0.424 0.000 0.662 47 V HN 0.290 nan 8.190 nan 0.000 0.455 48 K N 0.106 120.107 120.400 -0.665 0.000 2.026 48 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 48 K C 2.042 178.324 176.600 -0.530 0.000 1.048 48 K CA 1.539 57.474 56.287 -0.586 0.000 0.929 48 K CB -0.265 31.849 32.500 -0.645 0.000 0.713 48 K HN 0.470 nan 8.250 nan 0.000 0.439 49 N N 0.665 118.952 118.700 -0.688 0.000 2.270 49 N HA -0.084 4.656 4.740 -0.001 0.000 0.181 49 N C 1.728 176.904 175.510 -0.557 0.000 1.016 49 N CA 0.911 53.582 53.050 -0.631 0.000 0.870 49 N CB -0.008 38.005 38.487 -0.790 0.000 0.979 49 N HN 0.150 nan 8.380 nan 0.000 0.431 50 A N 1.095 123.478 122.820 -0.729 0.000 1.972 50 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 50 A C 2.125 179.616 177.584 -0.156 0.000 1.169 50 A CA 0.925 52.644 52.037 -0.529 0.000 0.635 50 A CB -0.395 18.238 19.000 -0.611 0.000 0.810 50 A HN 0.090 nan 8.150 nan 0.000 0.446 51 L N -0.404 120.688 121.223 -0.218 0.000 2.093 51 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 51 L C 2.558 179.366 176.870 -0.102 0.000 1.085 51 L CA 1.634 56.396 54.840 -0.130 0.000 0.755 51 L CB -0.723 41.234 42.059 -0.169 0.000 0.904 51 L HN 0.359 nan 8.230 nan 0.000 0.435 52 R N -2.014 118.402 120.500 -0.141 0.000 2.090 52 R HA -0.082 4.257 4.340 -0.001 0.000 0.228 52 R C 1.031 177.295 176.300 -0.060 0.000 1.110 52 R CA 0.212 56.245 56.100 -0.111 0.000 0.973 52 R CB -0.345 29.869 30.300 -0.144 0.000 0.869 52 R HN 0.154 nan 8.270 nan 0.000 0.440 56 L N 1.113 122.229 121.223 -0.178 0.000 2.083 56 L HA 0.002 4.341 4.340 -0.001 0.000 0.209 56 L C 1.171 177.923 176.870 -0.197 0.000 1.083 56 L CA 0.907 55.651 54.840 -0.159 0.000 0.752 56 L CB -0.395 41.594 42.059 -0.118 0.000 0.899 56 L HN 0.407 nan 8.230 nan 0.000 0.433 60 K N 0.758 121.043 120.400 -0.191 0.000 2.358 60 K HA 0.513 4.832 4.320 -0.001 0.000 0.197 60 K C 0.753 177.078 176.600 -0.458 0.000 1.025 60 K CA 0.525 56.701 56.287 -0.185 0.000 1.104 60 K CB 0.820 33.314 32.500 -0.009 0.000 0.855 60 K HN 0.499 nan 8.250 nan 0.000 0.531 61 A N 2.974 125.453 122.820 -0.568 0.000 2.445 61 A HA 0.249 4.569 4.320 -0.001 0.000 0.242 61 A C -2.271 175.042 177.584 -0.452 0.000 1.075 61 A CA -0.983 50.584 52.037 -0.783 0.000 0.777 61 A CB -0.176 18.624 19.000 -0.333 0.000 1.013 61 A HN -0.044 nan 8.150 nan 0.000 0.493 62 P HA 0.107 nan 4.420 nan 0.000 0.269 62 P C 0.069 177.313 177.300 -0.093 0.000 1.215 62 P CA -0.278 62.697 63.100 -0.208 0.000 0.780 62 P CB 0.524 32.125 31.700 -0.165 0.000 0.898 63 D N 1.204 121.566 120.400 -0.063 0.000 2.133 63 D HA -0.198 4.441 4.640 -0.001 0.000 0.192 63 D C 1.128 177.438 176.300 0.016 0.000 1.001 63 D CA 1.610 55.597 54.000 -0.021 0.000 0.844 63 D CB -0.543 40.243 40.800 -0.023 0.000 0.944 63 D HN 0.564 nan 8.370 nan 0.000 0.447 64 D N -0.295 120.110 120.400 0.008 0.000 2.392 64 D HA -0.112 4.527 4.640 -0.001 0.000 0.228 64 D C 1.434 177.777 176.300 0.072 0.000 1.003 64 D CA 0.205 54.222 54.000 0.027 0.000 0.917 64 D CB -0.123 40.676 40.800 -0.001 0.000 0.890 64 D HN 0.149 nan 8.370 nan 0.000 0.532 65 L N -0.316 120.983 121.223 0.126 0.000 2.731 65 L HA 0.300 4.639 4.340 -0.001 0.000 0.240 65 L C 1.975 179.125 176.870 0.467 0.000 1.120 65 L CA 0.135 55.145 54.840 0.283 0.000 0.913 65 L CB -0.231 42.028 42.059 0.333 0.000 1.213 65 L HN 0.033 nan 8.230 nan 0.000 0.515 66 L N 0.153 121.549 121.223 0.289 0.000 2.042 66 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 66 L C -0.200 176.823 176.870 0.255 0.000 1.076 66 L CA 1.461 56.457 54.840 0.261 0.000 0.749 66 L CB -1.654 40.475 42.059 0.117 0.000 0.893 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 P HA -0.233 nan 4.420 nan 0.000 0.214 67 P C 1.633 179.050 177.300 0.195 0.000 1.163 67 P CA 1.364 64.558 63.100 0.157 0.000 0.883 67 P CB -0.105 31.673 31.700 0.129 0.000 0.788 68 F N -0.570 119.440 119.950 0.101 0.000 2.065 68 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 68 F C 1.965 177.804 175.800 0.065 0.000 1.112 68 F CA 1.618 59.655 58.000 0.062 0.000 1.212 68 F CB -1.130 37.882 39.000 0.020 0.000 0.975 68 F HN -0.211 nan 8.300 nan 0.000 0.476 69 F N 0.694 120.667 119.950 0.038 0.000 2.134 69 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 69 F C 2.638 178.388 175.800 -0.082 0.000 1.097 69 F CA 1.528 59.475 58.000 -0.087 0.000 1.264 69 F CB -1.356 37.719 39.000 0.125 0.000 1.001 69 F HN 0.124 nan 8.300 nan 0.000 0.479 70 A N -0.123 122.797 122.820 0.166 0.000 1.883 70 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 70 A C 2.096 179.716 177.584 0.060 0.000 1.186 70 A CA 1.997 54.092 52.037 0.095 0.000 0.624 70 A CB -0.818 18.222 19.000 0.067 0.000 0.822 70 A HN 0.444 nan 8.150 nan 0.000 0.444 71 E N -0.213 119.996 120.200 0.015 0.000 2.047 71 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 71 E C 2.369 178.981 176.600 0.019 0.000 0.987 71 E CA 1.373 57.787 56.400 0.023 0.000 0.799 71 E CB -0.190 29.506 29.700 -0.006 0.000 0.752 71 E HN 0.558 nan 8.360 nan 0.000 0.449 72 S N 0.839 116.434 115.700 -0.175 0.000 2.370 72 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 72 S C 2.049 176.626 174.600 -0.038 0.000 1.033 72 S CA 0.906 58.984 58.200 -0.205 0.000 1.011 72 S CB -0.223 62.657 63.200 -0.534 0.000 0.852 72 S HN 0.202 nan 8.310 nan 0.000 0.457 73 I N -0.078 120.501 120.570 0.015 0.000 2.286 73 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 73 I C 2.267 178.429 176.117 0.075 0.000 1.115 73 I CA 1.367 62.700 61.300 0.055 0.000 1.392 73 I CB -0.340 37.711 38.000 0.085 0.000 1.065 73 I HN 0.287 nan 8.210 nan 0.000 0.418 74 Y N 0.659 120.957 120.300 -0.003 0.000 2.163 74 Y HA -0.332 4.217 4.550 -0.001 0.000 0.288 74 Y C 2.594 178.514 175.900 0.033 0.000 1.136 74 Y CA 1.603 59.709 58.100 0.009 0.000 1.147 74 Y CB -0.589 37.882 38.460 0.019 0.000 0.987 74 Y HN 0.177 nan 8.280 nan 0.000 0.509 75 Y N 0.330 120.607 120.300 -0.039 0.000 2.114 75 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 75 Y C 2.143 177.964 175.900 -0.133 0.000 1.143 75 Y CA 1.836 59.863 58.100 -0.121 0.000 1.135 75 Y CB -0.707 37.661 38.460 -0.154 0.000 0.980 75 Y HN 0.090 nan 8.280 nan 0.000 0.499 76 I N 0.569 120.988 120.570 -0.252 0.000 2.361 76 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 76 I C 2.657 178.652 176.117 -0.204 0.000 1.133 76 I CA 1.787 62.941 61.300 -0.242 0.000 1.413 76 I CB -1.911 36.053 38.000 -0.060 0.000 1.073 76 I HN 0.454 nan 8.210 nan 0.000 0.424 77 S N 0.720 116.304 115.700 -0.192 0.000 2.442 77 S HA -0.192 4.278 4.470 -0.001 0.000 0.236 77 S C 1.929 176.390 174.600 -0.231 0.000 1.007 77 S CA 0.851 58.935 58.200 -0.193 0.000 0.965 77 S CB -0.238 62.858 63.200 -0.172 0.000 0.773 77 S HN 0.169 nan 8.310 nan 0.000 0.504 78 K N 1.580 121.794 120.400 -0.310 0.000 2.209 78 K HA 0.072 4.392 4.320 -0.001 0.000 0.204 78 K C 2.039 178.478 176.600 -0.269 0.000 1.048 78 K CA 1.268 57.374 56.287 -0.301 0.000 0.940 78 K CB -0.446 31.857 32.500 -0.328 0.000 0.729 78 K HN 0.646 nan 8.250 nan 0.000 0.451 79 E N 0.035 120.072 120.200 -0.272 0.000 2.160 79 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 79 E C 1.726 178.378 176.600 0.085 0.000 0.991 79 E CA 0.817 57.112 56.400 -0.175 0.000 0.810 79 E CB -0.131 29.552 29.700 -0.029 0.000 0.742 79 E HN 0.246 nan 8.360 nan 0.000 0.466 80 L N 1.124 122.358 121.223 0.019 0.000 2.083 80 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 80 L C 1.333 178.316 176.870 0.188 0.000 1.083 80 L CA 0.932 55.858 54.840 0.142 0.000 0.752 80 L CB -0.486 41.585 42.059 0.019 0.000 0.899 80 L HN 0.131 nan 8.230 nan 0.000 0.433 84 E N 1.283 121.563 120.200 0.133 0.000 2.110 84 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 84 E C 1.767 178.379 176.600 0.019 0.000 0.988 84 E CA 1.619 58.019 56.400 -0.001 0.000 0.804 84 E CB 0.003 29.716 29.700 0.021 0.000 0.745 84 E HN 0.265 nan 8.360 nan 0.000 0.458 85 K N 1.015 121.434 120.400 0.031 0.000 2.076 85 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 85 K C 2.097 178.731 176.600 0.056 0.000 1.051 85 K CA 1.029 57.329 56.287 0.021 0.000 0.949 85 K CB 0.122 32.615 32.500 -0.011 0.000 0.726 85 K HN -0.178 nan 8.250 nan 0.000 0.443 86 K N 0.998 121.463 120.400 0.108 0.000 2.063 86 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 86 K C 1.698 178.397 176.600 0.165 0.000 1.048 86 K CA 1.667 58.072 56.287 0.198 0.000 0.928 86 K CB -0.462 32.289 32.500 0.418 0.000 0.713 86 K HN 0.232 nan 8.250 nan 0.000 0.442 87 A N 0.531 123.425 122.820 0.125 0.000 1.969 87 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 87 A C 2.179 179.793 177.584 0.050 0.000 1.169 87 A CA 1.692 53.775 52.037 0.076 0.000 0.635 87 A CB -0.582 18.417 19.000 -0.001 0.000 0.810 87 A HN 0.611 nan 8.150 nan 0.000 0.445 88 Q N -0.082 119.741 119.800 0.039 0.000 2.046 88 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 88 Q C 1.828 177.850 176.000 0.036 0.000 0.975 88 Q CA 1.820 57.639 55.803 0.027 0.000 0.836 88 Q CB -0.198 28.551 28.738 0.018 0.000 0.896 88 Q HN 0.767 nan 8.270 nan 0.000 0.428 89 E N 0.030 120.259 120.200 0.047 0.000 2.110 89 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 89 E C 1.757 178.389 176.600 0.054 0.000 0.988 89 E CA 0.902 57.329 56.400 0.045 0.000 0.804 89 E CB 0.067 29.796 29.700 0.048 0.000 0.745 89 E HN 0.260 nan 8.360 nan 0.000 0.458 90 L N -0.421 120.851 121.223 0.081 0.000 2.554 90 L HA 0.124 4.464 4.340 -0.001 0.000 0.226 90 L C 1.288 178.200 176.870 0.071 0.000 1.137 90 L CA 1.036 55.931 54.840 0.091 0.000 0.863 90 L CB -0.351 41.796 42.059 0.146 0.000 0.985 90 L HN 0.244 nan 8.230 nan 0.000 0.451 91 G N 0.561 109.393 108.800 0.054 0.000 2.249 91 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.273 91 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.273 91 G C 0.357 175.282 174.900 0.043 0.000 1.036 91 G CA 0.679 45.803 45.100 0.040 0.000 0.824 91 G HN 0.385 nan 8.290 nan 0.000 0.504 92 I N -0.166 120.433 120.570 0.050 0.000 2.460 92 I HA 0.718 4.888 4.170 -0.001 0.000 0.298 92 I C 0.278 176.406 176.117 0.018 0.000 0.989 92 I CA -0.774 60.553 61.300 0.045 0.000 1.173 92 I CB 1.786 39.830 38.000 0.073 0.000 1.338 92 I HN 0.130 nan 8.210 nan 0.000 0.456 93 S N 5.798 121.504 115.700 0.011 0.000 2.499 93 S HA 0.404 4.873 4.470 -0.001 0.000 0.279 93 S C 0.665 175.253 174.600 -0.021 0.000 1.219 93 S CA -0.628 57.569 58.200 -0.005 0.000 1.062 93 S CB 1.083 64.284 63.200 0.003 0.000 0.978 93 S HN 0.720 nan 8.310 nan 0.000 0.489 94 L N 4.099 125.292 121.223 -0.051 0.000 2.477 94 L HA 0.196 4.535 4.340 -0.001 0.000 0.220 94 L C 1.154 178.038 176.870 0.024 0.000 1.106 94 L CA 0.120 54.917 54.840 -0.072 0.000 0.851 94 L CB -0.149 41.732 42.059 -0.297 0.000 0.994 94 L HN 0.584 nan 8.230 nan 0.000 0.462 95 N N 1.138 119.852 118.700 0.024 0.000 2.466 95 N HA 0.040 4.779 4.740 -0.001 0.000 0.211 95 N C 0.691 176.210 175.510 0.016 0.000 1.256 95 N CA 0.206 53.280 53.050 0.039 0.000 0.840 95 N CB 0.097 38.603 38.487 0.032 0.000 1.079 95 N HN 0.230 nan 8.380 nan 0.000 0.466 96 G N -0.050 108.752 108.800 0.003 0.000 2.510 96 G HA2 0.099 4.059 3.960 -0.001 0.000 0.280 96 G HA3 0.099 4.059 3.960 -0.001 0.000 0.280 96 G C -0.283 174.592 174.900 -0.042 0.000 1.386 96 G CA -0.461 44.630 45.100 -0.016 0.000 1.047 96 G HN 0.189 nan 8.290 nan 0.000 0.527 97 E N -0.913 119.257 120.200 -0.050 0.000 2.344 97 E HA 0.262 4.611 4.350 -0.001 0.000 0.270 97 E C -0.466 176.065 176.600 -0.115 0.000 1.021 97 E CA -0.166 56.191 56.400 -0.072 0.000 0.887 97 E CB 0.434 30.106 29.700 -0.046 0.000 0.997 97 E HN 0.193 nan 8.360 nan 0.000 0.429 98 I N 3.958 124.419 120.570 -0.183 0.000 2.412 98 I HA 0.108 4.278 4.170 -0.001 0.000 0.296 98 I C 0.566 176.560 176.117 -0.205 0.000 0.987 98 I CA -0.644 60.493 61.300 -0.272 0.000 1.180 98 I CB 1.391 39.048 38.000 -0.571 0.000 1.340 98 I HN 0.557 nan 8.210 nan 0.000 0.455 99 D N 6.064 126.341 120.400 -0.205 0.000 2.419 99 D HA -0.098 4.542 4.640 -0.001 0.000 0.236 99 D C 0.864 177.094 176.300 -0.116 0.000 1.165 99 D CA 0.011 53.920 54.000 -0.152 0.000 0.882 99 D CB 1.005 41.635 40.800 -0.283 0.000 1.201 99 D HN 0.667 nan 8.370 nan 0.000 0.443 100 W N 4.430 125.663 121.300 -0.112 0.000 2.381 100 W HA -0.108 4.551 4.660 -0.001 0.000 0.301 100 W C 1.475 177.980 176.519 -0.023 0.000 1.205 100 W CA 0.005 57.312 57.345 -0.064 0.000 1.285 100 W CB -0.884 28.554 29.460 -0.036 0.000 1.133 100 W HN 0.376 nan 8.180 nan 0.000 0.521 101 R N 1.331 121.188 120.500 -1.071 0.000 2.159 101 R HA -0.105 4.235 4.340 -0.001 0.000 0.237 101 R C 2.724 178.847 176.300 -0.296 0.000 1.131 101 R CA 2.338 57.909 56.100 -0.881 0.000 0.982 101 R CB -0.898 28.838 30.300 -0.938 0.000 0.868 101 R HN 0.305 nan 8.270 nan 0.000 0.453 102 A N 1.078 123.744 122.820 -0.258 0.000 1.874 102 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 102 A C 1.741 179.437 177.584 0.188 0.000 1.189 102 A CA 1.144 53.197 52.037 0.027 0.000 0.615 102 A CB -0.184 18.768 19.000 -0.080 0.000 0.830 102 A HN 0.185 nan 8.150 nan 0.000 0.443 103 K N -0.115 120.347 120.400 0.103 0.000 2.147 103 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 103 K C 2.311 178.997 176.600 0.143 0.000 1.049 103 K CA 1.366 57.769 56.287 0.192 0.000 0.936 103 K CB -0.204 32.353 32.500 0.096 0.000 0.722 103 K HN 0.425 nan 8.250 nan 0.000 0.446 104 S N 0.188 115.956 115.700 0.114 0.000 2.387 104 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 104 S C 1.830 176.383 174.600 -0.079 0.000 1.026 104 S CA 0.656 58.925 58.200 0.116 0.000 0.972 104 S CB -0.258 63.066 63.200 0.207 0.000 0.814 104 S HN 0.364 nan 8.310 nan 0.000 0.477 105 Y N 2.337 122.394 120.300 -0.405 0.000 2.200 105 Y HA -0.004 4.545 4.550 -0.001 0.000 0.290 105 Y C 2.284 177.950 175.900 -0.390 0.000 1.137 105 Y CA 0.916 58.492 58.100 -0.873 0.000 1.163 105 Y CB -1.031 37.176 38.460 -0.421 0.000 0.988 105 Y HN 0.107 nan 8.280 nan 0.000 0.518 106 V N 1.368 121.229 119.914 -0.089 0.000 2.255 106 V HA -0.343 3.776 4.120 -0.001 0.000 0.247 106 V C 2.208 178.193 176.094 -0.181 0.000 1.051 106 V CA 2.273 64.418 62.300 -0.258 0.000 1.018 106 V CB -0.680 31.029 31.823 -0.190 0.000 0.641 106 V HN 0.408 nan 8.190 nan 0.000 0.445 107 N N -0.919 117.750 118.700 -0.051 0.000 2.244 107 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 107 N C 1.702 177.215 175.510 0.004 0.000 1.016 107 N CA 1.490 54.534 53.050 -0.010 0.000 0.866 107 N CB -0.458 38.063 38.487 0.056 0.000 0.980 107 N HN 0.665 nan 8.380 nan 0.000 0.430 108 Y N 1.776 122.013 120.300 -0.104 0.000 2.145 108 Y HA -0.055 4.494 4.550 -0.001 0.000 0.286 108 Y C 2.185 178.047 175.900 -0.064 0.000 1.145 108 Y CA 1.254 59.319 58.100 -0.057 0.000 1.148 108 Y CB -0.497 37.891 38.460 -0.119 0.000 0.981 108 Y HN -0.056 nan 8.280 nan 0.000 0.507 109 L N -0.450 120.633 121.223 -0.233 0.000 2.012 109 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 109 L C 2.503 179.272 176.870 -0.168 0.000 1.073 109 L CA 1.533 56.125 54.840 -0.414 0.000 0.748 109 L CB -0.730 40.871 42.059 -0.763 0.000 0.891 109 L HN 0.321 nan 8.230 nan 0.000 0.431 110 L N -1.128 120.023 121.223 -0.121 0.000 2.046 110 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 110 L C 2.695 179.551 176.870 -0.023 0.000 1.077 110 L CA 1.128 55.956 54.840 -0.020 0.000 0.747 110 L CB -0.554 41.470 42.059 -0.059 0.000 0.896 110 L HN 0.209 nan 8.230 nan 0.000 0.432 111 S N -0.456 115.197 115.700 -0.078 0.000 2.368 111 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 111 S C 2.054 176.603 174.600 -0.086 0.000 1.029 111 S CA 1.120 59.278 58.200 -0.069 0.000 0.988 111 S CB -0.175 62.987 63.200 -0.064 0.000 0.838 111 S HN 0.163 nan 8.310 nan 0.000 0.462 112 V N 1.962 121.767 119.914 -0.182 0.000 2.343 112 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 112 V C 2.615 178.729 176.094 0.034 0.000 1.051 112 V CA 1.757 63.988 62.300 -0.116 0.000 1.036 112 V CB -1.160 30.540 31.823 -0.206 0.000 0.654 112 V HN 0.542 nan 8.190 nan 0.000 0.451 113 A N -0.809 122.075 122.820 0.107 0.000 1.929 113 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 113 A C 2.484 180.084 177.584 0.027 0.000 1.176 113 A CA 2.018 54.095 52.037 0.067 0.000 0.628 113 A CB -0.560 18.455 19.000 0.025 0.000 0.816 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 S N -0.311 115.400 115.700 0.018 0.000 2.338 114 S HA -0.023 4.447 4.470 -0.001 0.000 0.218 114 S C 1.734 176.345 174.600 0.018 0.000 1.032 114 S CA 1.603 59.808 58.200 0.008 0.000 0.999 114 S CB -0.319 62.882 63.200 0.002 0.000 0.905 114 S HN 0.509 nan 8.310 nan 0.000 0.439 115 L N 0.340 121.574 121.223 0.019 0.000 2.463 115 L HA 0.293 4.632 4.340 -0.001 0.000 0.219 115 L C 1.462 178.356 176.870 0.041 0.000 1.088 115 L CA -0.082 54.775 54.840 0.029 0.000 0.849 115 L CB -0.673 41.403 42.059 0.028 0.000 1.012 115 L HN 0.232 nan 8.230 nan 0.000 0.468 116 G N 0.262 109.085 108.800 0.038 0.000 2.588 116 G HA2 0.311 4.271 3.960 -0.001 0.000 0.281 116 G HA3 0.311 4.271 3.960 -0.001 0.000 0.281 116 G C 0.170 175.111 174.900 0.069 0.000 1.236 116 G CA -0.091 45.038 45.100 0.048 0.000 0.969 116 G HN 0.217 nan 8.290 nan 0.000 0.504 117 S N -1.086 114.655 115.700 0.067 0.000 2.634 117 S HA 0.211 4.680 4.470 -0.001 0.000 0.261 117 S C 1.021 175.696 174.600 0.126 0.000 1.271 117 S CA -0.371 57.885 58.200 0.094 0.000 0.985 117 S CB 0.831 64.061 63.200 0.051 0.000 0.968 117 S HN 0.512 nan 8.310 nan 0.000 0.568 118 F N 0.593 120.565 119.950 0.036 0.000 2.186 118 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 118 F C 1.772 177.632 175.800 0.100 0.000 1.090 118 F CA 1.062 59.103 58.000 0.068 0.000 1.307 118 F CB -0.566 38.472 39.000 0.064 0.000 1.019 118 F HN 0.558 nan 8.300 nan 0.000 0.489 119 L N 0.662 121.814 121.223 -0.118 0.000 2.017 119 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 119 L C 2.219 179.060 176.870 -0.048 0.000 1.073 119 L CA 1.915 56.635 54.840 -0.199 0.000 0.745 119 L CB -0.928 40.886 42.059 -0.408 0.000 0.894 119 L HN 0.171 nan 8.230 nan 0.000 0.432 120 E N -0.655 119.539 120.200 -0.011 0.000 2.058 120 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 120 E C 2.045 178.725 176.600 0.135 0.000 0.997 120 E CA 1.124 57.576 56.400 0.085 0.000 0.801 120 E CB -0.549 29.190 29.700 0.066 0.000 0.746 120 E HN 0.691 nan 8.360 nan 0.000 0.450 121 G N 0.294 109.138 108.800 0.073 0.000 2.402 121 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 121 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 121 G C 1.332 176.308 174.900 0.128 0.000 1.162 121 G CA 0.223 45.394 45.100 0.119 0.000 0.777 121 G HN 0.195 nan 8.290 nan 0.000 0.539 122 F N 1.614 121.439 119.950 -0.209 0.000 2.325 122 F HA 0.040 4.567 4.527 -0.001 0.000 0.299 122 F C 2.834 178.718 175.800 0.141 0.000 1.090 122 F CA 1.577 59.499 58.000 -0.129 0.000 1.392 122 F CB 0.093 38.824 39.000 -0.448 0.000 1.053 122 F HN 0.066 nan 8.300 nan 0.000 0.521 123 T N -0.155 114.613 114.554 0.357 0.000 2.867 123 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 123 T C 2.180 177.164 174.700 0.473 0.000 1.057 123 T CA 1.088 63.477 62.100 0.482 0.000 1.136 123 T CB -0.463 68.694 68.868 0.481 0.000 0.874 123 T HN 0.321 nan 8.240 nan 0.000 0.466 124 A N 1.201 124.245 122.820 0.372 0.000 1.897 124 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 124 A C 2.195 179.961 177.584 0.303 0.000 1.181 124 A CA 1.012 53.244 52.037 0.325 0.000 0.620 124 A CB -0.716 18.480 19.000 0.328 0.000 0.821 124 A HN 0.409 nan 8.150 nan 0.000 0.443 125 L N -1.488 119.951 121.223 0.361 0.000 2.017 125 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 125 L C 2.318 179.288 176.870 0.167 0.000 1.073 125 L CA 2.418 57.419 54.840 0.268 0.000 0.745 125 L CB -0.870 41.168 42.059 -0.034 0.000 0.894 125 L HN 0.524 nan 8.230 nan 0.000 0.432 126 Y N -0.622 119.712 120.300 0.056 0.000 2.145 126 Y HA -0.314 4.235 4.550 -0.001 0.000 0.286 126 Y C 2.763 178.840 175.900 0.295 0.000 1.145 126 Y CA 1.681 59.868 58.100 0.145 0.000 1.148 126 Y CB -1.112 37.490 38.460 0.236 0.000 0.981 126 Y HN 0.432 nan 8.280 nan 0.000 0.507 127 C N 1.271 120.673 119.300 0.171 0.000 2.413 127 C HA -0.212 4.247 4.460 -0.001 0.000 0.277 127 C C 2.852 177.848 174.990 0.009 0.000 1.228 127 C CA 2.033 61.041 59.018 -0.018 0.000 1.731 127 C CB -1.454 26.049 27.740 -0.395 0.000 2.042 127 C HN 0.765 nan 8.230 nan 0.000 0.468 128 E N 0.037 120.253 120.200 0.026 0.000 2.085 128 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 128 E C 1.887 178.518 176.600 0.053 0.000 0.994 128 E CA 1.593 57.993 56.400 0.000 0.000 0.801 128 E CB -0.385 29.342 29.700 0.045 0.000 0.743 128 E HN 0.675 nan 8.360 nan 0.000 0.453 129 E N 0.834 121.123 120.200 0.148 0.000 2.046 129 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 129 E C 2.062 178.895 176.600 0.388 0.000 0.982 129 E CA 1.041 57.625 56.400 0.307 0.000 0.800 129 E CB -0.336 29.455 29.700 0.152 0.000 0.756 129 E HN 0.105 nan 8.360 nan 0.000 0.449 130 K N 1.588 122.111 120.400 0.205 0.000 2.147 130 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 130 K C 1.870 178.791 176.600 0.535 0.000 1.049 130 K CA 1.387 57.874 56.287 0.334 0.000 0.936 130 K CB -0.422 32.034 32.500 -0.074 0.000 0.722 130 K HN 0.070 nan 8.250 nan 0.000 0.446 131 A N -0.734 122.267 122.820 0.302 0.000 1.930 131 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 131 A C 2.157 179.852 177.584 0.184 0.000 1.175 131 A CA 1.308 53.290 52.037 -0.090 0.000 0.627 131 A CB -0.801 17.859 19.000 -0.567 0.000 0.815 131 A HN 0.488 nan 8.150 nan 0.000 0.443 132 Y N -2.715 117.653 120.300 0.113 0.000 2.337 132 Y HA -0.176 4.373 4.550 -0.001 0.000 0.293 132 Y C 2.352 178.572 175.900 0.533 0.000 1.123 132 Y CA 1.146 59.374 58.100 0.213 0.000 1.201 132 Y CB -0.133 38.301 38.460 -0.043 0.000 1.011 132 Y HN 0.483 nan 8.280 nan 0.000 0.545 133 Y N 1.552 122.242 120.300 0.650 0.000 2.128 133 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 133 Y C 2.096 178.290 175.900 0.490 0.000 1.154 133 Y CA 1.670 60.166 58.100 0.661 0.000 1.149 133 Y CB -0.342 38.500 38.460 0.637 0.000 0.976 133 Y HN 0.091 nan 8.280 nan 0.000 0.505 134 E N -0.030 120.359 120.200 0.315 0.000 2.107 134 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 134 E C 2.427 179.133 176.600 0.177 0.000 0.982 134 E CA 0.971 57.484 56.400 0.188 0.000 0.809 134 E CB -0.645 29.282 29.700 0.377 0.000 0.756 134 E HN 0.515 nan 8.360 nan 0.000 0.459 135 A N 0.582 123.478 122.820 0.127 0.000 1.858 135 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 135 A C 2.017 179.464 177.584 -0.228 0.000 1.190 135 A CA 1.270 53.210 52.037 -0.162 0.000 0.617 135 A CB -1.146 17.600 19.000 -0.423 0.000 0.827 135 A HN 0.301 nan 8.150 nan 0.000 0.443 136 W N -0.319 121.038 121.300 0.094 0.000 2.467 136 W HA 0.050 4.709 4.660 -0.001 0.000 0.275 136 W C 2.273 178.895 176.519 0.170 0.000 1.239 136 W CA 1.137 58.578 57.345 0.160 0.000 1.266 136 W CB 0.091 29.718 29.460 0.278 0.000 1.112 136 W HN 0.249 nan 8.180 nan 0.000 0.576 137 K N -0.513 120.066 120.400 0.297 0.000 2.148 137 K HA -0.205 4.114 4.320 -0.001 0.000 0.204 137 K C 1.831 178.501 176.600 0.117 0.000 1.050 137 K CA 1.456 57.831 56.287 0.147 0.000 0.942 137 K CB -0.451 32.002 32.500 -0.078 0.000 0.724 137 K HN 0.207 nan 8.250 nan 0.000 0.446 138 W N 0.411 121.700 121.300 -0.019 0.000 2.379 138 W HA -0.190 4.470 4.660 -0.001 0.000 0.307 138 W C 1.505 177.997 176.519 -0.045 0.000 1.200 138 W CA 1.042 58.355 57.345 -0.053 0.000 1.297 138 W CB -0.204 29.192 29.460 -0.108 0.000 1.140 138 W HN -0.221 nan 8.180 nan 0.000 0.507 139 V N 1.158 121.234 119.914 0.270 0.000 2.392 139 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 139 V C 2.495 178.590 176.094 0.002 0.000 1.059 139 V CA 2.356 64.759 62.300 0.171 0.000 1.051 139 V CB -0.930 31.041 31.823 0.246 0.000 0.658 139 V HN 0.212 nan 8.190 nan 0.000 0.455 140 R N -0.038 120.504 120.500 0.070 0.000 2.075 140 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 140 R C 2.186 178.435 176.300 -0.085 0.000 1.126 140 R CA 1.578 57.701 56.100 0.038 0.000 0.963 140 R CB -0.120 30.249 30.300 0.114 0.000 0.858 140 R HN 0.599 nan 8.270 nan 0.000 0.435 141 E N -0.360 119.735 120.200 -0.175 0.000 2.418 141 E HA -0.071 4.279 4.350 -0.001 0.000 0.197 141 E C 0.592 176.976 176.600 -0.360 0.000 1.026 141 E CA 0.490 56.748 56.400 -0.236 0.000 0.862 141 E CB 0.164 29.722 29.700 -0.236 0.000 0.799 141 E HN 0.367 nan 8.360 nan 0.000 0.518 142 N N 0.149 118.546 118.700 -0.504 0.000 2.177 142 N HA 0.098 4.838 4.740 -0.001 0.000 0.218 142 N C -0.203 175.134 175.510 -0.289 0.000 1.182 142 N CA -0.060 52.670 53.050 -0.534 0.000 0.882 142 N CB 1.002 38.835 38.487 -1.091 0.000 1.052 142 N HN 0.116 nan 8.380 nan 0.000 0.519 143 L N 1.629 122.746 121.223 -0.177 0.000 2.499 143 L HA 0.012 4.352 4.340 -0.001 0.000 0.273 143 L C 1.559 178.387 176.870 -0.070 0.000 1.195 143 L CA 0.424 55.215 54.840 -0.082 0.000 0.882 143 L CB 0.935 42.974 42.059 -0.032 0.000 1.133 143 L HN -0.027 nan 8.230 nan 0.000 0.483 144 K N 2.343 122.713 120.400 -0.050 0.000 2.029 144 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 144 K C 0.284 176.864 176.600 -0.032 0.000 1.042 144 K CA 0.754 57.016 56.287 -0.042 0.000 0.949 144 K CB 0.243 32.723 32.500 -0.032 0.000 0.740 144 K HN 0.628 nan 8.250 nan 0.000 0.442 145 E N 0.844 121.028 120.200 -0.027 0.000 2.378 145 E HA 0.200 4.550 4.350 -0.001 0.000 0.265 145 E C -0.809 175.777 176.600 -0.023 0.000 0.932 145 E CA -0.876 55.508 56.400 -0.026 0.000 0.795 145 E CB 1.269 30.952 29.700 -0.029 0.000 1.296 145 E HN -0.103 nan 8.360 nan 0.000 0.438 146 R N 0.946 121.430 120.500 -0.026 0.000 2.502 146 R HA 0.040 4.380 4.340 -0.001 0.000 0.292 146 R C -0.062 176.211 176.300 -0.045 0.000 0.998 146 R CA 0.269 56.354 56.100 -0.026 0.000 1.056 146 R CB 0.443 30.725 30.300 -0.030 0.000 0.939 146 R HN 0.572 nan 8.270 nan 0.000 0.411 147 S N 4.263 119.941 115.700 -0.035 0.000 2.610 147 S HA 0.298 4.767 4.470 -0.001 0.000 0.273 147 S C -1.744 172.749 174.600 -0.178 0.000 1.274 147 S CA -1.574 56.581 58.200 -0.076 0.000 1.023 147 S CB 1.386 64.603 63.200 0.028 0.000 0.962 147 S HN 0.460 nan 8.310 nan 0.000 0.523 148 P HA 0.073 nan 4.420 nan 0.000 0.233 148 P C -0.445 176.496 177.300 -0.599 0.000 1.167 148 P CA 0.865 63.629 63.100 -0.560 0.000 0.770 148 P CB -0.007 31.188 31.700 -0.841 0.000 0.837 149 Y N -1.983 118.251 120.300 -0.110 0.000 2.584 149 Y HA 0.240 4.789 4.550 -0.001 0.000 0.254 149 Y C 2.069 178.043 175.900 0.122 0.000 1.177 149 Y CA -0.501 57.582 58.100 -0.027 0.000 1.216 149 Y CB -0.701 37.615 38.460 -0.241 0.000 1.172 149 Y HN -0.155 nan 8.280 nan 0.000 0.529 150 Q N 1.904 121.775 119.800 0.117 0.000 2.242 150 Q HA -0.297 4.043 4.340 -0.001 0.000 0.211 150 Q C 2.136 178.183 176.000 0.079 0.000 0.992 150 Q CA 2.334 58.194 55.803 0.096 0.000 0.889 150 Q CB -0.061 28.692 28.738 0.025 0.000 0.913 150 Q HN 0.699 nan 8.270 nan 0.000 0.422 151 E N -1.482 118.749 120.200 0.052 0.000 2.106 151 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 151 E C 1.471 177.925 176.600 -0.244 0.000 0.984 151 E CA 1.144 57.480 56.400 -0.108 0.000 0.806 151 E CB -0.272 29.317 29.700 -0.185 0.000 0.750 151 E HN 0.501 nan 8.360 nan 0.000 0.458 152 F N 0.963 120.817 119.950 -0.160 0.000 2.128 152 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 152 F C 2.311 177.877 175.800 -0.390 0.000 1.100 152 F CA 0.963 58.745 58.000 -0.363 0.000 1.260 152 F CB -0.195 38.674 39.000 -0.219 0.000 1.009 152 F HN 0.012 nan 8.300 nan 0.000 0.476 153 I N 0.232 120.824 120.570 0.036 0.000 2.248 153 I HA -0.343 3.827 4.170 -0.001 0.000 0.248 153 I C 1.786 178.005 176.117 0.169 0.000 1.107 153 I CA 1.308 62.735 61.300 0.212 0.000 1.373 153 I CB -0.542 37.656 38.000 0.329 0.000 1.055 153 I HN 0.176 nan 8.210 nan 0.000 0.418 154 N N -0.446 118.294 118.700 0.068 0.000 2.250 154 N HA -0.169 4.571 4.740 -0.001 0.000 0.181 154 N C 1.792 177.318 175.510 0.028 0.000 1.017 154 N CA 0.937 54.027 53.050 0.067 0.000 0.866 154 N CB -0.566 37.944 38.487 0.040 0.000 0.985 154 N HN 0.452 nan 8.380 nan 0.000 0.429 155 H N -0.683 118.245 119.070 -0.238 0.000 2.319 155 H HA -0.122 4.434 4.556 -0.001 0.000 0.299 155 H C 0.861 176.013 175.328 -0.294 0.000 1.092 155 H CA 1.430 57.257 56.048 -0.368 0.000 1.302 155 H CB -0.079 29.219 29.762 -0.772 0.000 1.373 155 H HN 0.300 nan 8.280 nan 0.000 0.497 156 W N 1.156 122.258 121.300 -0.330 0.000 2.800 156 W HA 0.007 4.666 4.660 -0.001 0.000 0.249 156 W C 2.183 178.851 176.519 0.248 0.000 1.294 156 W CA 1.108 58.226 57.345 -0.378 0.000 1.402 156 W CB -0.356 28.940 29.460 -0.275 0.000 1.126 156 W HN 0.344 nan 8.180 nan 0.000 0.652 157 S N -0.847 115.127 115.700 0.457 0.000 2.539 157 S HA 0.042 4.512 4.470 -0.001 0.000 0.221 157 S C 0.960 175.844 174.600 0.474 0.000 0.987 157 S CA 0.042 58.556 58.200 0.524 0.000 0.929 157 S CB -0.404 63.022 63.200 0.376 0.000 0.832 157 S HN 0.008 nan 8.310 nan 0.000 0.492 158 S N 0.923 116.838 115.700 0.359 0.000 2.576 158 S HA 0.139 4.609 4.470 -0.001 0.000 0.272 158 S C 1.032 175.827 174.600 0.324 0.000 1.352 158 S CA -0.191 58.179 58.200 0.283 0.000 1.021 158 S CB 0.795 64.112 63.200 0.195 0.000 0.887 158 S HN 0.516 nan 8.310 nan 0.000 0.542 159 Q N 0.563 120.503 119.800 0.234 0.000 2.124 159 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 159 Q C 2.072 178.164 176.000 0.153 0.000 0.977 159 Q CA 1.879 57.798 55.803 0.193 0.000 0.850 159 Q CB -0.258 28.565 28.738 0.142 0.000 0.901 159 Q HN 0.963 nan 8.270 nan 0.000 0.429 160 E N -0.639 119.657 120.200 0.159 0.000 2.051 160 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 160 E C 1.660 178.363 176.600 0.172 0.000 0.991 160 E CA 1.184 57.658 56.400 0.123 0.000 0.799 160 E CB -0.221 29.565 29.700 0.143 0.000 0.748 160 E HN 0.442 nan 8.360 nan 0.000 0.449 161 F N 0.618 120.653 119.950 0.141 0.000 2.186 161 F HA 0.061 4.588 4.527 -0.001 0.000 0.299 161 F C 2.037 177.842 175.800 0.008 0.000 1.090 161 F CA 1.648 59.781 58.000 0.223 0.000 1.307 161 F CB -0.484 38.632 39.000 0.192 0.000 1.019 161 F HN 0.093 nan 8.300 nan 0.000 0.489 162 G N -0.514 108.201 108.800 -0.142 0.000 2.422 162 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 162 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 162 G C 1.529 176.278 174.900 -0.251 0.000 1.146 162 G CA 0.818 45.543 45.100 -0.626 0.000 0.769 162 G HN 0.420 nan 8.290 nan 0.000 0.547 163 E N -0.768 119.393 120.200 -0.065 0.000 2.106 163 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 163 E C 2.049 178.645 176.600 -0.006 0.000 0.984 163 E CA 0.748 57.141 56.400 -0.012 0.000 0.806 163 E CB -0.220 29.491 29.700 0.018 0.000 0.750 163 E HN 0.552 nan 8.360 nan 0.000 0.458 164 Y N 1.249 121.442 120.300 -0.179 0.000 2.181 164 Y HA -0.207 4.342 4.550 -0.001 0.000 0.288 164 Y C 2.005 177.828 175.900 -0.128 0.000 1.146 164 Y CA 0.967 58.965 58.100 -0.170 0.000 1.164 164 Y CB -0.419 37.880 38.460 -0.267 0.000 0.982 164 Y HN -0.197 nan 8.280 nan 0.000 0.515 165 V N 0.810 120.445 119.914 -0.466 0.000 2.358 165 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 165 V C 2.402 178.448 176.094 -0.081 0.000 1.047 165 V CA 2.266 64.346 62.300 -0.366 0.000 1.035 165 V CB -0.732 30.932 31.823 -0.264 0.000 0.658 165 V HN 0.256 nan 8.190 nan 0.000 0.452 166 K N 0.626 120.994 120.400 -0.053 0.000 2.097 166 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 166 K C 2.263 178.861 176.600 -0.004 0.000 1.049 166 K CA 1.624 57.923 56.287 0.020 0.000 0.933 166 K CB -0.367 32.150 32.500 0.028 0.000 0.717 166 K HN 0.317 nan 8.250 nan 0.000 0.442 167 R N 0.056 120.548 120.500 -0.013 0.000 2.081 167 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 167 R C 2.189 178.450 176.300 -0.065 0.000 1.131 167 R CA 1.712 57.809 56.100 -0.007 0.000 0.960 167 R CB -0.277 30.084 30.300 0.102 0.000 0.856 167 R HN 0.244 nan 8.270 nan 0.000 0.436 168 I N 0.518 121.062 120.570 -0.044 0.000 2.226 168 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 168 I C 2.508 178.663 176.117 0.064 0.000 1.100 168 I CA 1.501 62.820 61.300 0.032 0.000 1.374 168 I CB -0.378 37.602 38.000 -0.034 0.000 1.057 168 I HN 0.383 nan 8.210 nan 0.000 0.413 169 E N 1.300 121.470 120.200 -0.049 0.000 2.110 169 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 169 E C 2.198 178.694 176.600 -0.175 0.000 0.988 169 E CA 1.335 57.562 56.400 -0.288 0.000 0.804 169 E CB 0.090 29.712 29.700 -0.130 0.000 0.745 169 E HN 0.329 nan 8.360 nan 0.000 0.458 170 K N 0.168 120.510 120.400 -0.097 0.000 2.062 170 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 170 K C 2.179 178.708 176.600 -0.117 0.000 1.051 170 K CA 1.111 57.346 56.287 -0.088 0.000 0.941 170 K CB -0.035 32.425 32.500 -0.067 0.000 0.719 170 K HN 0.150 nan 8.250 nan 0.000 0.440 171 I N 1.036 121.513 120.570 -0.154 0.000 2.226 171 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 171 I C 2.254 178.214 176.117 -0.262 0.000 1.100 171 I CA 0.632 61.774 61.300 -0.263 0.000 1.374 171 I CB -0.198 37.531 38.000 -0.451 0.000 1.057 171 I HN 0.184 nan 8.210 nan 0.000 0.413 172 L N 1.087 122.237 121.223 -0.121 0.000 2.046 172 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 172 L C 2.131 178.970 176.870 -0.052 0.000 1.077 172 L CA 1.940 56.757 54.840 -0.038 0.000 0.747 172 L CB -0.903 41.195 42.059 0.064 0.000 0.896 172 L HN 0.218 nan 8.230 nan 0.000 0.432 173 N N -0.898 117.763 118.700 -0.066 0.000 2.188 173 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 173 N C 1.913 177.389 175.510 -0.057 0.000 1.018 173 N CA 1.440 54.471 53.050 -0.032 0.000 0.858 173 N CB -0.250 38.216 38.487 -0.035 0.000 0.989 173 N HN 0.348 nan 8.380 nan 0.000 0.426 174 S N 0.953 116.605 115.700 -0.080 0.000 2.368 174 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 174 S C 2.085 176.642 174.600 -0.072 0.000 1.029 174 S CA 0.403 58.558 58.200 -0.076 0.000 0.988 174 S CB -0.078 63.069 63.200 -0.089 0.000 0.838 174 S HN 0.234 nan 8.310 nan 0.000 0.462 175 L N 1.093 122.265 121.223 -0.085 0.000 2.017 175 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 175 L C 2.802 179.697 176.870 0.041 0.000 1.073 175 L CA 1.355 56.187 54.840 -0.014 0.000 0.745 175 L CB -0.737 41.287 42.059 -0.058 0.000 0.894 175 L HN 0.334 nan 8.230 nan 0.000 0.432 176 A N -0.379 122.358 122.820 -0.139 0.000 1.978 176 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 176 A C 2.105 179.592 177.584 -0.160 0.000 1.170 176 A CA 1.745 53.582 52.037 -0.332 0.000 0.636 176 A CB -0.471 18.084 19.000 -0.741 0.000 0.810 176 A HN 0.462 nan 8.150 nan 0.000 0.448 177 E N -0.061 120.083 120.200 -0.093 0.000 2.118 177 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 177 E C 1.632 178.196 176.600 -0.060 0.000 0.992 177 E CA 1.520 57.883 56.400 -0.062 0.000 0.804 177 E CB -0.100 29.570 29.700 -0.049 0.000 0.741 177 E HN 0.846 nan 8.360 nan 0.000 0.458 178 K N -0.141 120.211 120.400 -0.080 0.000 2.417 178 K HA 0.087 4.407 4.320 -0.001 0.000 0.196 178 K C -0.238 176.217 176.600 -0.242 0.000 1.023 178 K CA 0.133 56.331 56.287 -0.148 0.000 1.122 178 K CB 0.133 32.526 32.500 -0.179 0.000 0.850 178 K HN 0.099 nan 8.250 nan 0.000 0.521 179 H N 0.321 119.339 119.070 -0.085 0.000 2.457 179 H HA 0.373 4.929 4.556 -0.001 0.000 0.335 179 H C 0.127 175.424 175.328 -0.052 0.000 1.115 179 H CA -0.257 55.749 56.048 -0.070 0.000 1.219 179 H CB 1.817 31.511 29.762 -0.113 0.000 1.471 179 H HN 0.304 nan 8.280 nan 0.000 0.491 180 G N 1.026 109.898 108.800 0.120 0.000 2.444 180 G HA2 0.002 3.961 3.960 -0.001 0.000 0.268 180 G HA3 0.002 3.961 3.960 -0.001 0.000 0.268 180 G C 0.799 175.771 174.900 0.120 0.000 1.203 180 G CA -0.433 44.725 45.100 0.098 0.000 0.835 180 G HN 0.921 nan 8.290 nan 0.000 0.543 181 E N 0.924 121.185 120.200 0.101 0.000 2.354 181 E HA -0.326 4.023 4.350 -0.001 0.000 0.214 181 E C 1.534 178.226 176.600 0.153 0.000 1.072 181 E CA 1.596 58.062 56.400 0.110 0.000 0.855 181 E CB -0.137 29.626 29.700 0.104 0.000 0.742 181 E HN 0.573 nan 8.360 nan 0.000 0.475 182 F N 1.206 121.185 119.950 0.050 0.000 2.053 182 F HA -0.051 4.476 4.527 -0.001 0.000 0.292 182 F C 2.066 177.901 175.800 0.057 0.000 1.125 182 F CA 1.676 59.709 58.000 0.055 0.000 1.193 182 F CB -0.267 38.763 39.000 0.051 0.000 0.996 182 F HN -0.087 nan 8.300 nan 0.000 0.470 183 E N 0.034 120.170 120.200 -0.107 0.000 2.409 183 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 183 E C 2.032 178.511 176.600 -0.200 0.000 1.024 183 E CA 0.534 56.779 56.400 -0.258 0.000 0.861 183 E CB 0.018 29.677 29.700 -0.067 0.000 0.788 183 E HN 0.480 nan 8.360 nan 0.000 0.521 184 K N 0.508 120.839 120.400 -0.114 0.000 2.007 184 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 184 K C 2.103 178.762 176.600 0.098 0.000 1.047 184 K CA 1.242 57.489 56.287 -0.066 0.000 0.937 184 K CB -0.032 32.449 32.500 -0.032 0.000 0.718 184 K HN -0.082 nan 8.250 nan 0.000 0.438 185 E N 1.190 121.411 120.200 0.035 0.000 2.160 185 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 185 E C 1.910 178.504 176.600 -0.009 0.000 0.991 185 E CA 1.286 57.710 56.400 0.041 0.000 0.810 185 E CB 0.076 29.793 29.700 0.028 0.000 0.742 185 E HN 0.073 nan 8.360 nan 0.000 0.466 186 R N -0.206 120.205 120.500 -0.148 0.000 2.073 186 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 186 R C 2.241 178.557 176.300 0.026 0.000 1.134 186 R CA 1.336 57.353 56.100 -0.139 0.000 0.952 186 R CB -0.676 29.442 30.300 -0.303 0.000 0.850 186 R HN 0.325 nan 8.270 nan 0.000 0.433 187 A N 1.070 123.935 122.820 0.076 0.000 1.930 187 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 187 A C 2.177 179.935 177.584 0.290 0.000 1.175 187 A CA 1.033 53.199 52.037 0.214 0.000 0.627 187 A CB -0.339 18.824 19.000 0.271 0.000 0.815 187 A HN 0.259 nan 8.150 nan 0.000 0.443 188 R N -0.571 120.082 120.500 0.255 0.000 2.091 188 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 188 R C 2.244 178.657 176.300 0.189 0.000 1.136 188 R CA 1.662 57.855 56.100 0.156 0.000 0.959 188 R CB -0.317 30.037 30.300 0.091 0.000 0.856 188 R HN 0.780 nan 8.270 nan 0.000 0.437 189 E N 0.608 120.904 120.200 0.160 0.000 2.077 189 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 189 E C 1.897 178.623 176.600 0.210 0.000 0.989 189 E CA 1.161 57.653 56.400 0.153 0.000 0.800 189 E CB 0.121 29.890 29.700 0.115 0.000 0.746 189 E HN 0.063 nan 8.360 nan 0.000 0.452 190 V N 0.574 120.644 119.914 0.260 0.000 2.343 190 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 190 V C 2.040 178.334 176.094 0.333 0.000 1.051 190 V CA 1.939 64.443 62.300 0.340 0.000 1.036 190 V CB -0.621 31.391 31.823 0.316 0.000 0.654 190 V HN 0.369 nan 8.190 nan 0.000 0.451 191 F N 1.073 121.142 119.950 0.199 0.000 2.126 191 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 191 F C 2.491 178.399 175.800 0.181 0.000 1.096 191 F CA 2.377 60.495 58.000 0.195 0.000 1.255 191 F CB -0.194 38.880 39.000 0.123 0.000 0.997 191 F HN 0.011 nan 8.300 nan 0.000 0.479 192 K N 0.029 120.623 120.400 0.325 0.000 2.026 192 K HA -0.266 4.053 4.320 -0.001 0.000 0.208 192 K C 2.131 178.760 176.600 0.048 0.000 1.048 192 K CA 1.852 58.257 56.287 0.197 0.000 0.929 192 K CB -0.269 32.318 32.500 0.145 0.000 0.713 192 K HN 0.191 nan 8.250 nan 0.000 0.439 193 E N 0.180 120.395 120.200 0.025 0.000 2.051 193 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 193 E C 1.791 178.310 176.600 -0.135 0.000 0.991 193 E CA 1.270 57.585 56.400 -0.142 0.000 0.799 193 E CB -0.092 29.488 29.700 -0.199 0.000 0.748 193 E HN 0.140 nan 8.360 nan 0.000 0.449 194 V N 0.199 120.128 119.914 0.025 0.000 2.407 194 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 194 V C 2.273 178.256 176.094 -0.184 0.000 1.055 194 V CA 1.786 64.082 62.300 -0.006 0.000 1.049 194 V CB -0.538 31.324 31.823 0.064 0.000 0.662 194 V HN 0.239 nan 8.190 nan 0.000 0.455 195 S N -0.212 115.402 115.700 -0.143 0.000 2.353 195 S HA -0.265 4.204 4.470 -0.001 0.000 0.222 195 S C 1.986 176.522 174.600 -0.107 0.000 1.035 195 S CA 1.739 59.914 58.200 -0.042 0.000 1.025 195 S CB -0.307 63.046 63.200 0.255 0.000 0.902 195 S HN 0.597 nan 8.310 nan 0.000 0.440 196 K N -0.017 120.282 120.400 -0.168 0.000 2.147 196 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 196 K C 1.719 178.071 176.600 -0.412 0.000 1.049 196 K CA 1.210 57.334 56.287 -0.272 0.000 0.936 196 K CB -0.284 31.986 32.500 -0.384 0.000 0.722 196 K HN 0.255 nan 8.250 nan 0.000 0.446 197 F N 1.799 121.434 119.950 -0.525 0.000 2.206 197 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 197 F C 2.382 177.704 175.800 -0.798 0.000 1.090 197 F CA 1.055 58.556 58.000 -0.832 0.000 1.323 197 F CB -0.116 37.968 39.000 -1.525 0.000 1.028 197 F HN -0.016 nan 8.300 nan 0.000 0.492 198 E N 0.004 119.880 120.200 -0.539 0.000 2.077 198 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 198 E C 2.313 178.605 176.600 -0.513 0.000 0.989 198 E CA 0.884 56.920 56.400 -0.608 0.000 0.800 198 E CB -0.807 28.426 29.700 -0.778 0.000 0.746 198 E HN 0.316 nan 8.360 nan 0.000 0.452 199 L N 0.952 122.035 121.223 -0.234 0.000 2.046 199 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 199 L C 2.204 179.066 176.870 -0.013 0.000 1.077 199 L CA 1.399 56.282 54.840 0.071 0.000 0.747 199 L CB -0.360 41.804 42.059 0.175 0.000 0.896 199 L HN 0.043 nan 8.230 nan 0.000 0.432 200 I N -1.582 118.914 120.570 -0.123 0.000 2.394 200 I HA -0.271 3.899 4.170 -0.001 0.000 0.251 200 I C 2.244 178.255 176.117 -0.176 0.000 1.136 200 I CA 1.038 62.257 61.300 -0.134 0.000 1.425 200 I CB -0.349 37.533 38.000 -0.197 0.000 1.079 200 I HN 0.235 nan 8.210 nan 0.000 0.425 201 F N 0.889 120.608 119.950 -0.385 0.000 2.161 201 F HA -0.239 4.288 4.527 -0.001 0.000 0.300 201 F C 1.965 177.465 175.800 -0.500 0.000 1.089 201 F CA 1.685 59.401 58.000 -0.474 0.000 1.282 201 F CB -0.382 38.244 39.000 -0.623 0.000 1.010 201 F HN 0.030 nan 8.300 nan 0.000 0.485 202 W N 0.613 121.776 121.300 -0.228 0.000 2.364 202 W HA -0.205 4.454 4.660 -0.001 0.000 0.281 202 W C 2.106 178.446 176.519 -0.299 0.000 1.219 202 W CA 0.845 57.896 57.345 -0.490 0.000 1.220 202 W CB -0.451 28.340 29.460 -1.115 0.000 1.127 202 W HN -0.055 nan 8.180 nan 0.000 0.556 203 D N 0.179 120.591 120.400 0.021 0.000 2.269 203 D HA -0.113 4.527 4.640 -0.001 0.000 0.208 203 D C 2.037 178.391 176.300 0.090 0.000 0.963 203 D CA 1.009 55.140 54.000 0.219 0.000 0.864 203 D CB -0.434 40.449 40.800 0.139 0.000 0.936 203 D HN 0.225 nan 8.370 nan 0.000 0.505 204 I N 1.695 122.164 120.570 -0.169 0.000 2.185 204 I HA -0.331 3.838 4.170 -0.001 0.000 0.246 204 I C 2.509 178.519 176.117 -0.180 0.000 1.088 204 I CA 1.154 62.289 61.300 -0.275 0.000 1.347 204 I CB -0.273 37.364 38.000 -0.607 0.000 1.041 204 I HN -0.057 nan 8.210 nan 0.000 0.415 205 A N -0.135 122.561 122.820 -0.206 0.000 2.042 205 A HA -0.188 4.131 4.320 -0.001 0.000 0.222 205 A C 0.879 178.230 177.584 -0.388 0.000 1.167 205 A CA 1.533 53.394 52.037 -0.294 0.000 0.649 205 A CB -0.720 18.052 19.000 -0.380 0.000 0.809 205 A HN 0.423 nan 8.150 nan 0.000 0.457 206 Y N 0.000 120.362 120.300 0.103 0.000 2.660 206 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 206 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 206 Y CB 0.000 38.530 38.460 0.116 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758