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_D 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 0.000 175.719 175.800 -0.135 0.000 0.967 2 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 2 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 3 S N 0.810 116.465 115.700 -0.075 0.000 2.359 3 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 3 S C 1.687 176.189 174.600 -0.163 0.000 1.035 3 S CA 1.606 59.702 58.200 -0.173 0.000 1.018 3 S CB -0.598 62.487 63.200 -0.192 0.000 0.876 3 S HN 0.444 nan 8.310 nan 0.000 0.448 4 E N 1.614 121.750 120.200 -0.108 0.000 2.058 4 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 4 E C 2.214 178.704 176.600 -0.183 0.000 0.997 4 E CA 1.580 57.917 56.400 -0.104 0.000 0.801 4 E CB -0.489 29.178 29.700 -0.055 0.000 0.746 4 E HN 0.771 nan 8.360 nan 0.000 0.450 5 E N 0.689 120.764 120.200 -0.208 0.000 2.038 5 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 5 E C 2.412 178.777 176.600 -0.392 0.000 1.000 5 E CA 0.971 57.220 56.400 -0.250 0.000 0.803 5 E CB -0.264 29.305 29.700 -0.218 0.000 0.750 5 E HN 0.182 nan 8.360 nan 0.000 0.448 6 L N 0.989 121.825 121.223 -0.645 0.000 2.043 6 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 6 L C 2.483 178.900 176.870 -0.756 0.000 1.075 6 L CA 0.829 55.098 54.840 -0.952 0.000 0.752 6 L CB -0.553 40.538 42.059 -1.613 0.000 0.891 6 L HN 0.240 nan 8.230 nan 0.000 0.432 7 I N -0.321 119.902 120.570 -0.579 0.000 2.286 7 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 7 I C 2.484 178.409 176.117 -0.320 0.000 1.115 7 I CA 1.464 62.482 61.300 -0.471 0.000 1.392 7 I CB -0.883 36.895 38.000 -0.369 0.000 1.065 7 I HN 0.336 nan 8.210 nan 0.000 0.418 8 K N 1.349 121.609 120.400 -0.234 0.000 1.984 8 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 8 K C 1.834 178.372 176.600 -0.103 0.000 1.046 8 K CA 1.713 57.913 56.287 -0.144 0.000 0.934 8 K CB -0.075 32.356 32.500 -0.115 0.000 0.717 8 K HN 0.477 nan 8.250 nan 0.000 0.438 9 E N -0.137 120.001 120.200 -0.103 0.000 2.515 9 E HA -0.108 4.241 4.350 -0.001 0.000 0.201 9 E C 0.504 177.107 176.600 0.005 0.000 1.071 9 E CA 0.666 57.038 56.400 -0.047 0.000 0.880 9 E CB 0.034 29.704 29.700 -0.050 0.000 0.828 9 E HN 0.229 nan 8.360 nan 0.000 0.540 10 N N 0.670 119.373 118.700 0.005 0.000 2.118 10 N HA -0.033 4.707 4.740 -0.001 0.000 0.226 10 N C 0.830 176.398 175.510 0.098 0.000 1.305 10 N CA 0.051 53.172 53.050 0.119 0.000 0.890 10 N CB 0.583 39.252 38.487 0.302 0.000 1.118 10 N HN 0.281 nan 8.380 nan 0.000 0.511 11 E N 1.722 121.908 120.200 -0.023 0.000 2.209 11 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 11 E C 1.062 177.688 176.600 0.043 0.000 0.993 11 E CA 1.161 57.549 56.400 -0.020 0.000 0.819 11 E CB 0.177 29.846 29.700 -0.051 0.000 0.745 11 E HN 0.269 nan 8.360 nan 0.000 0.477 12 N N 0.539 119.266 118.700 0.046 0.000 2.084 12 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 12 N C 2.091 177.635 175.510 0.057 0.000 1.030 12 N CA 1.416 54.489 53.050 0.037 0.000 0.849 12 N CB -0.217 38.289 38.487 0.031 0.000 1.012 12 N HN 0.314 nan 8.380 nan 0.000 0.423 13 I N -0.230 120.416 120.570 0.127 0.000 2.233 13 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 13 I C 2.062 178.226 176.117 0.077 0.000 1.093 13 I CA 0.867 62.254 61.300 0.143 0.000 1.380 13 I CB -0.294 37.841 38.000 0.225 0.000 1.067 13 I HN 0.089 nan 8.210 nan 0.000 0.413 14 W N 1.193 122.358 121.300 -0.226 0.000 2.342 14 W HA -0.187 4.472 4.660 -0.001 0.000 0.297 14 W C 2.695 178.768 176.519 -0.742 0.000 1.213 14 W CA 1.037 57.952 57.345 -0.716 0.000 1.251 14 W CB -0.699 28.514 29.460 -0.412 0.000 1.136 14 W HN 0.021 nan 8.180 nan 0.000 0.526 15 R N 0.324 120.739 120.500 -0.141 0.000 2.159 15 R HA -0.095 4.245 4.340 -0.001 0.000 0.237 15 R C 2.185 178.371 176.300 -0.191 0.000 1.131 15 R CA 1.202 57.214 56.100 -0.146 0.000 0.982 15 R CB -0.301 29.962 30.300 -0.062 0.000 0.868 15 R HN 0.041 nan 8.270 nan 0.000 0.453 16 R N -0.610 119.793 120.500 -0.162 0.000 2.236 16 R HA -0.066 4.273 4.340 -0.001 0.000 0.208 16 R C 0.552 176.840 176.300 -0.020 0.000 1.036 16 R CA 1.012 57.068 56.100 -0.073 0.000 1.001 16 R CB 0.160 30.473 30.300 0.021 0.000 0.896 16 R HN 0.329 nan 8.270 nan 0.000 0.464 17 F N -2.511 117.378 119.950 -0.102 0.000 2.683 17 F HA 0.373 4.899 4.527 -0.001 0.000 0.306 17 F C -0.197 175.381 175.800 -0.371 0.000 1.102 17 F CA -0.576 57.300 58.000 -0.206 0.000 1.244 17 F CB 0.166 39.090 39.000 -0.127 0.000 1.029 17 F HN -0.265 nan 8.300 nan 0.000 0.545 18 L N 4.568 125.535 121.223 -0.427 0.000 2.556 18 L HA 0.458 4.797 4.340 -0.001 0.000 0.243 18 L C -2.566 173.944 176.870 -0.600 0.000 1.331 18 L CA -1.470 53.077 54.840 -0.489 0.000 0.927 18 L CB 0.925 42.815 42.059 -0.282 0.000 1.219 18 L HN -0.058 nan 8.230 nan 0.000 0.490 19 P HA 0.296 nan 4.420 nan 0.000 0.285 19 P C -1.251 175.680 177.300 -0.615 0.000 1.285 19 P CA -0.407 61.993 63.100 -1.167 0.000 0.854 19 P CB 1.951 32.373 31.700 -2.130 0.000 1.180 20 H N 0.597 119.274 119.070 -0.655 0.000 2.595 20 H HA 0.194 4.749 4.556 -0.001 0.000 0.346 20 H C 1.070 176.182 175.328 -0.360 0.000 1.181 20 H CA -0.465 55.326 56.048 -0.428 0.000 1.242 20 H CB 2.061 31.523 29.762 -0.500 0.000 1.652 20 H HN 0.423 nan 8.280 nan 0.000 0.548 21 K N 2.029 121.941 120.400 -0.813 0.000 2.113 21 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 21 K C 1.762 178.345 176.600 -0.029 0.000 1.047 21 K CA 1.655 57.693 56.287 -0.415 0.000 0.928 21 K CB -0.224 31.954 32.500 -0.537 0.000 0.716 21 K HN 0.502 nan 8.250 nan 0.000 0.446 22 F N 1.291 121.339 119.950 0.163 0.000 2.234 22 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 22 F C 1.581 177.249 175.800 -0.220 0.000 1.087 22 F CA 1.114 59.181 58.000 0.111 0.000 1.340 22 F CB 0.115 39.197 39.000 0.137 0.000 1.031 22 F HN -0.032 nan 8.300 nan 0.000 0.500 23 L N -0.487 120.554 121.223 -0.304 0.000 2.131 23 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 23 L C 2.361 179.117 176.870 -0.190 0.000 1.087 23 L CA 0.783 55.359 54.840 -0.440 0.000 0.767 23 L CB -0.606 41.057 42.059 -0.660 0.000 0.917 23 L HN 0.126 nan 8.230 nan 0.000 0.441 24 I N -0.260 120.183 120.570 -0.212 0.000 2.179 24 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 24 I C 1.449 177.561 176.117 -0.009 0.000 1.088 24 I CA 0.902 62.195 61.300 -0.011 0.000 1.357 24 I CB -0.198 37.745 38.000 -0.094 0.000 1.051 24 I HN 0.280 nan 8.210 nan 0.000 0.409 28 E N 0.835 121.039 120.200 0.007 0.000 2.465 28 E HA 0.147 4.497 4.350 -0.001 0.000 0.191 28 E C 0.128 176.720 176.600 -0.013 0.000 1.053 28 E CA 0.173 56.570 56.400 -0.006 0.000 0.869 28 E CB -0.232 29.468 29.700 0.000 0.000 0.977 28 E HN 0.621 nan 8.360 nan 0.000 0.483 29 N N 1.310 120.001 118.700 -0.014 0.000 2.689 29 N HA -0.240 4.500 4.740 -0.001 0.000 0.263 29 N C 0.828 176.331 175.510 -0.010 0.000 0.987 29 N CA 0.609 53.651 53.050 -0.014 0.000 0.782 29 N CB -0.228 38.242 38.487 -0.027 0.000 0.903 29 N HN 0.326 nan 8.380 nan 0.000 0.547 30 T N -2.161 112.387 114.554 -0.010 0.000 3.039 30 T HA 0.084 4.434 4.350 -0.001 0.000 0.250 30 T C 0.982 175.690 174.700 0.014 0.000 1.052 30 T CA -0.249 61.851 62.100 -0.000 0.000 1.125 30 T CB 0.095 68.960 68.868 -0.005 0.000 0.908 30 T HN 0.258 nan 8.240 nan 0.000 0.473 31 I N 3.199 123.766 120.570 -0.004 0.000 3.114 31 I HA 0.075 4.245 4.170 -0.001 0.000 0.320 31 I C 0.436 176.590 176.117 0.062 0.000 1.230 31 I CA -0.519 60.780 61.300 -0.002 0.000 1.440 31 I CB -0.677 37.236 38.000 -0.145 0.000 1.334 31 I HN 0.273 nan 8.210 nan 0.000 0.532 32 K N 6.241 126.698 120.400 0.094 0.000 2.138 32 K HA 0.066 4.386 4.320 -0.001 0.000 0.251 32 K C 1.128 177.817 176.600 0.147 0.000 1.015 32 K CA -0.342 56.013 56.287 0.113 0.000 0.917 32 K CB 0.871 33.443 32.500 0.121 0.000 1.021 32 K HN 0.630 nan 8.250 nan 0.000 0.485 33 K N 1.264 121.752 120.400 0.148 0.000 1.980 33 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 33 K C 1.283 177.997 176.600 0.190 0.000 1.043 33 K CA 1.739 58.139 56.287 0.188 0.000 0.938 33 K CB 0.021 32.610 32.500 0.150 0.000 0.724 33 K HN 0.447 nan 8.250 nan 0.000 0.438 34 E N 1.032 121.314 120.200 0.136 0.000 2.208 34 E HA -0.230 4.120 4.350 -0.001 0.000 0.202 34 E C 1.572 178.230 176.600 0.096 0.000 1.014 34 E CA 2.110 58.574 56.400 0.108 0.000 0.819 34 E CB -0.423 29.329 29.700 0.087 0.000 0.735 34 E HN 0.491 nan 8.360 nan 0.000 0.469 35 N N -0.967 117.793 118.700 0.100 0.000 2.135 35 N HA -0.082 4.657 4.740 -0.001 0.000 0.186 35 N C 1.603 177.206 175.510 0.153 0.000 1.027 35 N CA 0.824 53.893 53.050 0.030 0.000 0.849 35 N CB -0.261 38.205 38.487 -0.035 0.000 1.002 35 N HN 0.097 nan 8.380 nan 0.000 0.425 36 F N 2.290 122.290 119.950 0.083 0.000 2.113 36 F HA -0.116 4.410 4.527 -0.001 0.000 0.297 36 F C 2.446 178.354 175.800 0.180 0.000 1.103 36 F CA 1.316 59.378 58.000 0.103 0.000 1.248 36 F CB -0.177 38.679 39.000 -0.241 0.000 0.999 36 F HN 0.032 nan 8.300 nan 0.000 0.475 37 E N 0.435 120.754 120.200 0.199 0.000 2.097 37 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 37 E C 2.291 178.885 176.600 -0.010 0.000 1.000 37 E CA 1.708 58.169 56.400 0.102 0.000 0.804 37 E CB -0.263 29.525 29.700 0.146 0.000 0.740 37 E HN 0.477 nan 8.360 nan 0.000 0.454 38 K N -0.316 120.085 120.400 0.001 0.000 2.057 38 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 38 K C 1.902 178.445 176.600 -0.094 0.000 1.050 38 K CA 1.509 57.766 56.287 -0.050 0.000 0.935 38 K CB -0.407 32.062 32.500 -0.051 0.000 0.715 38 K HN 0.306 nan 8.250 nan 0.000 0.439 39 W N 1.194 122.336 121.300 -0.263 0.000 2.363 39 W HA -0.206 4.454 4.660 -0.001 0.000 0.296 39 W C 1.567 177.966 176.519 -0.200 0.000 1.212 39 W CA 1.073 58.239 57.345 -0.299 0.000 1.260 39 W CB -0.286 28.919 29.460 -0.425 0.000 1.131 39 W HN 0.143 nan 8.180 nan 0.000 0.530 40 L N 1.139 122.169 121.223 -0.322 0.000 1.970 40 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 40 L C 2.784 179.582 176.870 -0.120 0.000 1.071 40 L CA 2.861 57.488 54.840 -0.354 0.000 0.751 40 L CB -1.462 40.444 42.059 -0.254 0.000 0.889 40 L HN 0.126 nan 8.230 nan 0.000 0.432 41 V N -2.306 117.557 119.914 -0.086 0.000 2.490 41 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 41 V C 2.180 178.262 176.094 -0.020 0.000 1.061 41 V CA 2.225 64.516 62.300 -0.016 0.000 1.064 41 V CB -1.091 30.709 31.823 -0.039 0.000 0.670 41 V HN 0.563 nan 8.190 nan 0.000 0.461 42 N N 0.603 119.223 118.700 -0.134 0.000 2.207 42 N HA -0.137 4.603 4.740 -0.001 0.000 0.182 42 N C 1.650 177.195 175.510 0.058 0.000 1.020 42 N CA 1.886 54.874 53.050 -0.102 0.000 0.858 42 N CB -0.176 38.136 38.487 -0.292 0.000 0.991 42 N HN 0.648 nan 8.380 nan 0.000 0.427 43 D N -0.139 120.149 120.400 -0.186 0.000 2.224 43 D HA -0.131 4.508 4.640 -0.001 0.000 0.205 43 D C 1.802 177.887 176.300 -0.359 0.000 0.965 43 D CA 0.420 54.242 54.000 -0.297 0.000 0.852 43 D CB 0.052 40.352 40.800 -0.834 0.000 0.947 43 D HN 0.198 nan 8.370 nan 0.000 0.494 44 Y N -0.294 119.705 120.300 -0.503 0.000 2.181 44 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 44 Y C 1.826 177.504 175.900 -0.370 0.000 1.146 44 Y CA 1.535 59.207 58.100 -0.714 0.000 1.164 44 Y CB -0.765 37.504 38.460 -0.320 0.000 0.982 44 Y HN 0.140 nan 8.280 nan 0.000 0.515 45 Y N -0.546 119.573 120.300 -0.302 0.000 2.242 45 Y HA -0.263 4.286 4.550 -0.001 0.000 0.291 45 Y C 2.221 177.926 175.900 -0.325 0.000 1.137 45 Y CA 1.857 59.772 58.100 -0.309 0.000 1.181 45 Y CB -0.850 37.519 38.460 -0.152 0.000 0.989 45 Y HN 0.201 nan 8.280 nan 0.000 0.527 46 F N -0.174 119.553 119.950 -0.373 0.000 2.113 46 F HA -0.197 4.330 4.527 -0.001 0.000 0.297 46 F C 2.122 177.565 175.800 -0.596 0.000 1.103 46 F CA 1.879 59.561 58.000 -0.530 0.000 1.248 46 F CB -0.781 37.858 39.000 -0.600 0.000 0.999 46 F HN -0.109 nan 8.300 nan 0.000 0.475 47 V N 0.945 120.588 119.914 -0.453 0.000 2.324 47 V HA -0.360 3.759 4.120 -0.001 0.000 0.250 47 V C 2.403 178.175 176.094 -0.537 0.000 1.060 47 V CA 2.322 64.353 62.300 -0.449 0.000 1.042 47 V CB -0.782 30.792 31.823 -0.416 0.000 0.650 47 V HN 0.311 nan 8.190 nan 0.000 0.450 48 K N 0.057 120.065 120.400 -0.653 0.000 2.032 48 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 48 K C 1.968 178.255 176.600 -0.522 0.000 1.048 48 K CA 1.626 57.565 56.287 -0.581 0.000 0.927 48 K CB -0.283 31.826 32.500 -0.651 0.000 0.712 48 K HN 0.500 nan 8.250 nan 0.000 0.441 49 N N 0.399 118.695 118.700 -0.672 0.000 2.409 49 N HA -0.051 4.689 4.740 -0.001 0.000 0.179 49 N C 1.576 176.755 175.510 -0.551 0.000 1.032 49 N CA 0.691 53.376 53.050 -0.608 0.000 0.898 49 N CB 0.159 38.202 38.487 -0.739 0.000 0.971 49 N HN 0.149 nan 8.380 nan 0.000 0.441 50 A N 0.724 123.120 122.820 -0.706 0.000 2.066 50 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 50 A C 2.067 179.558 177.584 -0.154 0.000 1.157 50 A CA 0.710 52.430 52.037 -0.528 0.000 0.670 50 A CB -0.187 18.412 19.000 -0.668 0.000 0.804 50 A HN 0.059 nan 8.150 nan 0.000 0.453 51 L N -0.432 120.666 121.223 -0.208 0.000 2.131 51 L HA 0.030 4.370 4.340 -0.001 0.000 0.206 51 L C 2.484 179.296 176.870 -0.096 0.000 1.087 51 L CA 1.479 56.247 54.840 -0.119 0.000 0.767 51 L CB -0.796 41.169 42.059 -0.156 0.000 0.917 51 L HN 0.338 nan 8.230 nan 0.000 0.441 52 R N -1.828 118.590 120.500 -0.136 0.000 2.090 52 R HA -0.105 4.235 4.340 -0.001 0.000 0.228 52 R C 1.024 177.290 176.300 -0.056 0.000 1.110 52 R CA 0.387 56.422 56.100 -0.108 0.000 0.973 52 R CB -0.357 29.857 30.300 -0.143 0.000 0.869 52 R HN 0.150 nan 8.270 nan 0.000 0.440 56 L N 1.046 122.168 121.223 -0.168 0.000 2.093 56 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 56 L C 1.200 177.958 176.870 -0.188 0.000 1.085 56 L CA 0.773 55.524 54.840 -0.149 0.000 0.755 56 L CB -0.350 41.647 42.059 -0.103 0.000 0.904 56 L HN 0.393 nan 8.230 nan 0.000 0.435 60 K N 0.739 121.011 120.400 -0.213 0.000 2.358 60 K HA 0.509 4.829 4.320 -0.001 0.000 0.197 60 K C 0.683 176.979 176.600 -0.507 0.000 1.025 60 K CA 0.526 56.680 56.287 -0.221 0.000 1.104 60 K CB 0.886 33.353 32.500 -0.054 0.000 0.855 60 K HN 0.494 nan 8.250 nan 0.000 0.531 61 A N 2.932 125.389 122.820 -0.604 0.000 2.407 61 A HA 0.284 4.604 4.320 -0.001 0.000 0.248 61 A C -2.297 175.010 177.584 -0.461 0.000 1.082 61 A CA -1.092 50.457 52.037 -0.814 0.000 0.785 61 A CB -0.137 18.608 19.000 -0.426 0.000 1.020 61 A HN -0.042 nan 8.150 nan 0.000 0.489 62 P HA 0.070 nan 4.420 nan 0.000 0.268 62 P C 0.115 177.355 177.300 -0.099 0.000 1.208 62 P CA -0.228 62.746 63.100 -0.211 0.000 0.777 62 P CB 0.514 32.117 31.700 -0.161 0.000 0.875 63 D N 1.408 121.766 120.400 -0.069 0.000 2.126 63 D HA -0.210 4.430 4.640 -0.001 0.000 0.190 63 D C 1.240 177.547 176.300 0.012 0.000 1.001 63 D CA 1.702 55.686 54.000 -0.027 0.000 0.841 63 D CB -0.583 40.201 40.800 -0.027 0.000 0.949 63 D HN 0.576 nan 8.370 nan 0.000 0.446 64 D N 0.184 120.586 120.400 0.004 0.000 2.384 64 D HA -0.142 4.497 4.640 -0.001 0.000 0.222 64 D C 1.734 178.076 176.300 0.070 0.000 0.976 64 D CA 0.345 54.360 54.000 0.025 0.000 0.915 64 D CB -0.513 40.285 40.800 -0.003 0.000 0.896 64 D HN 0.305 nan 8.370 nan 0.000 0.523 65 L N -0.434 120.860 121.223 0.118 0.000 2.693 65 L HA 0.211 4.550 4.340 -0.001 0.000 0.235 65 L C 2.233 179.381 176.870 0.463 0.000 1.127 65 L CA -0.180 54.821 54.840 0.268 0.000 0.914 65 L CB 0.156 42.401 42.059 0.310 0.000 1.193 65 L HN -0.038 nan 8.230 nan 0.000 0.502 66 L N 0.615 122.007 121.223 0.282 0.000 2.012 66 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 66 L C -0.132 176.891 176.870 0.255 0.000 1.073 66 L CA 1.708 56.701 54.840 0.256 0.000 0.748 66 L CB -1.728 40.398 42.059 0.112 0.000 0.891 66 L HN 0.226 nan 8.230 nan 0.000 0.431 67 P HA -0.225 nan 4.420 nan 0.000 0.215 67 P C 1.590 179.000 177.300 0.184 0.000 1.153 67 P CA 1.335 64.525 63.100 0.150 0.000 0.853 67 P CB -0.078 31.695 31.700 0.122 0.000 0.788 68 F N -0.558 119.458 119.950 0.111 0.000 2.069 68 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 68 F C 1.950 177.802 175.800 0.086 0.000 1.113 68 F CA 1.598 59.641 58.000 0.073 0.000 1.214 68 F CB -1.092 37.919 39.000 0.018 0.000 0.978 68 F HN -0.215 nan 8.300 nan 0.000 0.474 69 F N 0.806 120.781 119.950 0.041 0.000 2.126 69 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 69 F C 2.648 178.398 175.800 -0.083 0.000 1.096 69 F CA 1.588 59.546 58.000 -0.070 0.000 1.255 69 F CB -1.331 37.765 39.000 0.160 0.000 0.997 69 F HN 0.127 nan 8.300 nan 0.000 0.479 70 A N -0.259 122.661 122.820 0.166 0.000 1.933 70 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 70 A C 2.073 179.694 177.584 0.062 0.000 1.175 70 A CA 1.948 54.042 52.037 0.095 0.000 0.628 70 A CB -0.722 18.319 19.000 0.068 0.000 0.814 70 A HN 0.452 nan 8.150 nan 0.000 0.444 71 E N -0.336 119.871 120.200 0.011 0.000 2.072 71 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 71 E C 2.321 178.929 176.600 0.013 0.000 0.982 71 E CA 1.188 57.605 56.400 0.028 0.000 0.803 71 E CB -0.110 29.583 29.700 -0.012 0.000 0.755 71 E HN 0.556 nan 8.360 nan 0.000 0.453 72 S N 0.819 116.414 115.700 -0.175 0.000 2.368 72 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 72 S C 2.047 176.630 174.600 -0.027 0.000 1.029 72 S CA 0.777 58.861 58.200 -0.194 0.000 0.988 72 S CB -0.154 62.750 63.200 -0.493 0.000 0.838 72 S HN 0.183 nan 8.310 nan 0.000 0.462 73 I N 0.134 120.722 120.570 0.029 0.000 2.226 73 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 73 I C 2.299 178.467 176.117 0.086 0.000 1.100 73 I CA 1.407 62.749 61.300 0.070 0.000 1.374 73 I CB -0.352 37.707 38.000 0.098 0.000 1.057 73 I HN 0.282 nan 8.210 nan 0.000 0.413 74 Y N 0.676 120.977 120.300 0.003 0.000 2.181 74 Y HA -0.355 4.194 4.550 -0.001 0.000 0.288 74 Y C 2.551 178.475 175.900 0.040 0.000 1.146 74 Y CA 1.665 59.772 58.100 0.012 0.000 1.164 74 Y CB -0.663 37.808 38.460 0.017 0.000 0.982 74 Y HN 0.216 nan 8.280 nan 0.000 0.515 75 Y N 0.352 120.583 120.300 -0.114 0.000 2.114 75 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 75 Y C 2.178 177.974 175.900 -0.172 0.000 1.143 75 Y CA 1.842 59.824 58.100 -0.197 0.000 1.135 75 Y CB -0.718 37.623 38.460 -0.199 0.000 0.980 75 Y HN 0.093 nan 8.280 nan 0.000 0.499 76 I N 0.218 120.632 120.570 -0.260 0.000 2.361 76 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 76 I C 2.721 178.720 176.117 -0.197 0.000 1.133 76 I CA 1.796 62.951 61.300 -0.243 0.000 1.413 76 I CB -1.907 36.060 38.000 -0.056 0.000 1.073 76 I HN 0.418 nan 8.210 nan 0.000 0.424 77 S N 0.883 116.476 115.700 -0.177 0.000 2.419 77 S HA -0.212 4.257 4.470 -0.001 0.000 0.235 77 S C 1.965 176.439 174.600 -0.209 0.000 1.019 77 S CA 1.198 59.299 58.200 -0.166 0.000 0.982 77 S CB -0.054 63.073 63.200 -0.123 0.000 0.789 77 S HN 0.189 nan 8.310 nan 0.000 0.490 78 K N 1.402 121.622 120.400 -0.300 0.000 2.211 78 K HA 0.120 4.440 4.320 -0.001 0.000 0.203 78 K C 2.072 178.513 176.600 -0.266 0.000 1.050 78 K CA 1.241 57.350 56.287 -0.296 0.000 0.945 78 K CB -0.432 31.862 32.500 -0.344 0.000 0.732 78 K HN 0.598 nan 8.250 nan 0.000 0.451 79 E N 0.179 120.208 120.200 -0.284 0.000 2.171 79 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 79 E C 1.772 178.429 176.600 0.095 0.000 0.997 79 E CA 0.916 57.202 56.400 -0.189 0.000 0.810 79 E CB -0.158 29.517 29.700 -0.041 0.000 0.738 79 E HN 0.229 nan 8.360 nan 0.000 0.467 80 L N 1.144 122.386 121.223 0.032 0.000 1.989 80 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 80 L C 1.402 178.397 176.870 0.208 0.000 1.071 80 L CA 1.079 56.013 54.840 0.156 0.000 0.749 80 L CB -0.592 41.493 42.059 0.043 0.000 0.890 80 L HN 0.137 nan 8.230 nan 0.000 0.431 84 E N 0.404 120.686 120.200 0.137 0.000 2.481 84 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 84 E C 1.411 178.027 176.600 0.027 0.000 1.047 84 E CA 0.507 56.913 56.400 0.009 0.000 0.867 84 E CB 0.239 29.943 29.700 0.007 0.000 0.858 84 E HN 0.071 nan 8.360 nan 0.000 0.513 85 K N 1.160 121.584 120.400 0.040 0.000 2.141 85 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 85 K C 1.800 178.434 176.600 0.056 0.000 1.045 85 K CA 0.765 57.064 56.287 0.020 0.000 0.971 85 K CB 0.197 32.683 32.500 -0.022 0.000 0.795 85 K HN -0.205 nan 8.250 nan 0.000 0.459 86 K N 0.176 120.639 120.400 0.106 0.000 2.515 86 K HA 0.104 4.424 4.320 -0.001 0.000 0.196 86 K C 1.205 177.932 176.600 0.211 0.000 1.038 86 K CA 1.030 57.441 56.287 0.207 0.000 0.967 86 K CB -0.106 32.647 32.500 0.422 0.000 0.780 86 K HN 0.180 nan 8.250 nan 0.000 0.483 87 A N -0.482 122.423 122.820 0.142 0.000 2.115 87 A HA 0.071 4.391 4.320 -0.001 0.000 0.211 87 A C 1.572 179.197 177.584 0.068 0.000 1.169 87 A CA 0.315 52.414 52.037 0.104 0.000 0.787 87 A CB 0.012 19.034 19.000 0.037 0.000 0.858 87 A HN 0.368 nan 8.150 nan 0.000 0.474 88 Q N -0.766 119.067 119.800 0.054 0.000 2.319 88 Q HA 0.111 4.450 4.340 -0.001 0.000 0.202 88 Q C 1.314 177.341 176.000 0.044 0.000 0.896 88 Q CA 0.215 56.040 55.803 0.037 0.000 0.942 88 Q CB 0.396 29.147 28.738 0.022 0.000 1.083 88 Q HN 0.704 nan 8.270 nan 0.000 0.510 89 E N 0.082 120.321 120.200 0.064 0.000 2.190 89 E HA 0.037 4.386 4.350 -0.001 0.000 0.191 89 E C 0.934 177.578 176.600 0.074 0.000 0.978 89 E CA 0.503 56.941 56.400 0.063 0.000 0.839 89 E CB 0.513 30.261 29.700 0.080 0.000 0.787 89 E HN 0.264 nan 8.360 nan 0.000 0.473 90 L N -0.569 120.715 121.223 0.102 0.000 2.808 90 L HA 0.304 4.644 4.340 -0.001 0.000 0.246 90 L C 0.846 177.769 176.870 0.089 0.000 1.153 90 L CA 0.013 54.919 54.840 0.110 0.000 0.956 90 L CB 0.895 43.060 42.059 0.177 0.000 1.270 90 L HN 0.136 nan 8.230 nan 0.000 0.528 91 G N 2.058 110.899 108.800 0.067 0.000 2.356 91 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.296 91 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.296 91 G C 0.091 175.023 174.900 0.054 0.000 1.022 91 G CA 0.523 45.653 45.100 0.051 0.000 0.961 91 G HN 0.338 nan 8.290 nan 0.000 0.510 92 I N -0.295 120.314 120.570 0.064 0.000 2.525 92 I HA 0.749 4.919 4.170 -0.001 0.000 0.301 92 I C 0.056 176.191 176.117 0.029 0.000 0.992 92 I CA -0.610 60.726 61.300 0.059 0.000 1.162 92 I CB 1.937 39.994 38.000 0.096 0.000 1.332 92 I HN 0.141 nan 8.210 nan 0.000 0.458 93 S N 5.950 121.660 115.700 0.016 0.000 2.480 93 S HA 0.452 4.922 4.470 -0.001 0.000 0.286 93 S C 0.778 175.367 174.600 -0.018 0.000 1.180 93 S CA -0.689 57.509 58.200 -0.004 0.000 1.075 93 S CB 0.976 64.175 63.200 -0.000 0.000 0.996 93 S HN 0.653 nan 8.310 nan 0.000 0.487 94 L N 3.888 125.083 121.223 -0.047 0.000 2.354 94 L HA 0.221 4.560 4.340 -0.001 0.000 0.212 94 L C 1.765 178.645 176.870 0.016 0.000 1.091 94 L CA 0.133 54.939 54.840 -0.056 0.000 0.828 94 L CB -0.312 41.602 42.059 -0.241 0.000 0.973 94 L HN 0.556 nan 8.230 nan 0.000 0.461 95 N N 1.275 119.982 118.700 0.012 0.000 2.466 95 N HA -0.000 4.739 4.740 -0.001 0.000 0.211 95 N C 0.571 176.073 175.510 -0.013 0.000 1.256 95 N CA 0.145 53.205 53.050 0.018 0.000 0.840 95 N CB -0.096 38.400 38.487 0.015 0.000 1.079 95 N HN 0.238 nan 8.380 nan 0.000 0.466 96 G N -0.567 108.218 108.800 -0.025 0.000 2.531 96 G HA2 0.088 4.047 3.960 -0.001 0.000 0.253 96 G HA3 0.088 4.047 3.960 -0.001 0.000 0.253 96 G C -0.471 174.375 174.900 -0.090 0.000 1.439 96 G CA -0.498 44.573 45.100 -0.048 0.000 1.056 96 G HN 0.368 nan 8.290 nan 0.000 0.555 97 E N -0.457 119.680 120.200 -0.105 0.000 2.289 97 E HA 0.225 4.575 4.350 -0.001 0.000 0.278 97 E C -0.294 176.171 176.600 -0.226 0.000 1.032 97 E CA -0.524 55.780 56.400 -0.161 0.000 0.854 97 E CB 0.508 30.134 29.700 -0.125 0.000 1.046 97 E HN 0.038 nan 8.360 nan 0.000 0.409 98 I N 3.793 124.155 120.570 -0.347 0.000 2.353 98 I HA 0.134 4.304 4.170 -0.001 0.000 0.293 98 I C 0.265 176.098 176.117 -0.474 0.000 0.992 98 I CA -0.541 60.477 61.300 -0.470 0.000 1.268 98 I CB 0.979 38.520 38.000 -0.766 0.000 1.387 98 I HN 0.651 nan 8.210 nan 0.000 0.478 99 D N 3.829 124.007 120.400 -0.370 0.000 2.372 99 D HA 0.035 4.675 4.640 -0.001 0.000 0.243 99 D C 0.617 176.754 176.300 -0.271 0.000 1.121 99 D CA 0.159 53.995 54.000 -0.274 0.000 0.898 99 D CB 0.859 41.532 40.800 -0.212 0.000 1.202 99 D HN 0.364 nan 8.370 nan 0.000 0.428 100 W N 1.725 122.952 121.300 -0.122 0.000 2.363 100 W HA -0.059 4.601 4.660 -0.001 0.000 0.296 100 W C 2.264 178.756 176.519 -0.045 0.000 1.212 100 W CA 0.138 57.439 57.345 -0.074 0.000 1.260 100 W CB -0.213 29.219 29.460 -0.047 0.000 1.131 100 W HN 0.411 nan 8.180 nan 0.000 0.530 101 R N 0.342 120.923 120.500 0.136 0.000 2.127 101 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 101 R C 2.317 178.666 176.300 0.082 0.000 1.134 101 R CA 1.759 57.911 56.100 0.086 0.000 0.975 101 R CB -1.092 29.190 30.300 -0.030 0.000 0.865 101 R HN 0.170 nan 8.270 nan 0.000 0.447 102 A N 0.777 123.579 122.820 -0.030 0.000 1.872 102 A HA -0.149 4.171 4.320 -0.001 0.000 0.214 102 A C 1.791 179.518 177.584 0.238 0.000 1.187 102 A CA 1.376 53.493 52.037 0.134 0.000 0.614 102 A CB -0.264 18.744 19.000 0.013 0.000 0.826 102 A HN 0.215 nan 8.150 nan 0.000 0.442 103 K N -0.217 120.249 120.400 0.110 0.000 2.097 103 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 103 K C 2.387 179.067 176.600 0.133 0.000 1.049 103 K CA 1.317 57.690 56.287 0.143 0.000 0.933 103 K CB -0.234 32.260 32.500 -0.010 0.000 0.717 103 K HN 0.445 nan 8.250 nan 0.000 0.442 104 S N 0.342 116.133 115.700 0.151 0.000 2.370 104 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 104 S C 1.882 176.426 174.600 -0.093 0.000 1.033 104 S CA 1.057 59.348 58.200 0.152 0.000 1.011 104 S CB -0.300 63.072 63.200 0.288 0.000 0.852 104 S HN 0.362 nan 8.310 nan 0.000 0.457 105 Y N 2.158 122.197 120.300 -0.434 0.000 2.163 105 Y HA 0.005 4.554 4.550 -0.001 0.000 0.288 105 Y C 2.396 178.070 175.900 -0.377 0.000 1.136 105 Y CA 0.948 58.517 58.100 -0.885 0.000 1.147 105 Y CB -1.063 37.157 38.460 -0.401 0.000 0.987 105 Y HN 0.122 nan 8.280 nan 0.000 0.509 106 V N 1.370 121.249 119.914 -0.059 0.000 2.255 106 V HA -0.363 3.757 4.120 -0.001 0.000 0.247 106 V C 2.253 178.244 176.094 -0.171 0.000 1.051 106 V CA 2.282 64.441 62.300 -0.235 0.000 1.018 106 V CB -0.740 30.981 31.823 -0.171 0.000 0.641 106 V HN 0.409 nan 8.190 nan 0.000 0.445 107 N N -0.791 117.880 118.700 -0.050 0.000 2.166 107 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 107 N C 1.734 177.251 175.510 0.010 0.000 1.019 107 N CA 1.817 54.861 53.050 -0.009 0.000 0.856 107 N CB -0.541 37.978 38.487 0.054 0.000 0.993 107 N HN 0.673 nan 8.380 nan 0.000 0.426 108 Y N 1.859 122.104 120.300 -0.092 0.000 2.114 108 Y HA -0.091 4.458 4.550 -0.001 0.000 0.284 108 Y C 2.271 178.136 175.900 -0.057 0.000 1.143 108 Y CA 1.314 59.394 58.100 -0.033 0.000 1.135 108 Y CB -0.542 37.896 38.460 -0.036 0.000 0.980 108 Y HN -0.047 nan 8.280 nan 0.000 0.499 109 L N -0.383 120.726 121.223 -0.191 0.000 2.012 109 L HA -0.296 4.043 4.340 -0.001 0.000 0.210 109 L C 2.531 179.275 176.870 -0.210 0.000 1.073 109 L CA 1.694 56.274 54.840 -0.434 0.000 0.748 109 L CB -0.801 40.789 42.059 -0.781 0.000 0.891 109 L HN 0.342 nan 8.230 nan 0.000 0.431 110 L N -1.094 120.049 121.223 -0.134 0.000 2.079 110 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 110 L C 2.698 179.557 176.870 -0.019 0.000 1.081 110 L CA 1.139 55.967 54.840 -0.021 0.000 0.752 110 L CB -0.526 41.497 42.059 -0.060 0.000 0.896 110 L HN 0.218 nan 8.230 nan 0.000 0.433 111 S N -0.522 115.131 115.700 -0.078 0.000 2.368 111 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 111 S C 2.039 176.587 174.600 -0.087 0.000 1.030 111 S CA 1.120 59.278 58.200 -0.071 0.000 0.999 111 S CB -0.149 63.007 63.200 -0.073 0.000 0.844 111 S HN 0.162 nan 8.310 nan 0.000 0.459 112 V N 1.997 121.803 119.914 -0.180 0.000 2.295 112 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 112 V C 2.651 178.776 176.094 0.052 0.000 1.049 112 V CA 1.712 63.944 62.300 -0.112 0.000 1.024 112 V CB -1.205 30.495 31.823 -0.205 0.000 0.648 112 V HN 0.535 nan 8.190 nan 0.000 0.447 113 A N -0.571 122.340 122.820 0.151 0.000 1.933 113 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 113 A C 2.485 180.100 177.584 0.052 0.000 1.175 113 A CA 2.314 54.424 52.037 0.121 0.000 0.628 113 A CB -0.611 18.458 19.000 0.115 0.000 0.814 113 A HN 0.504 nan 8.150 nan 0.000 0.444 114 S N -0.510 115.211 115.700 0.035 0.000 2.345 114 S HA 0.020 4.490 4.470 -0.001 0.000 0.219 114 S C 1.642 176.256 174.600 0.023 0.000 1.031 114 S CA 1.528 59.739 58.200 0.017 0.000 0.984 114 S CB -0.278 62.926 63.200 0.007 0.000 0.874 114 S HN 0.514 nan 8.310 nan 0.000 0.451 115 L N 0.352 121.588 121.223 0.023 0.000 2.590 115 L HA 0.340 4.680 4.340 -0.001 0.000 0.227 115 L C 1.299 178.194 176.870 0.041 0.000 1.099 115 L CA -0.225 54.633 54.840 0.030 0.000 0.872 115 L CB -0.454 41.620 42.059 0.026 0.000 1.088 115 L HN 0.198 nan 8.230 nan 0.000 0.479 116 G N 0.312 109.137 108.800 0.041 0.000 2.528 116 G HA2 0.348 4.307 3.960 -0.001 0.000 0.289 116 G HA3 0.348 4.307 3.960 -0.001 0.000 0.289 116 G C 0.181 175.126 174.900 0.075 0.000 1.192 116 G CA -0.100 45.031 45.100 0.051 0.000 0.921 116 G HN 0.182 nan 8.290 nan 0.000 0.512 117 S N -0.782 114.961 115.700 0.072 0.000 2.596 117 S HA 0.129 4.598 4.470 -0.001 0.000 0.260 117 S C 1.054 175.735 174.600 0.136 0.000 1.336 117 S CA -0.285 57.973 58.200 0.096 0.000 0.993 117 S CB 0.677 63.904 63.200 0.046 0.000 0.923 117 S HN 0.534 nan 8.310 nan 0.000 0.567 118 F N 0.802 120.774 119.950 0.035 0.000 2.234 118 F HA 0.023 4.550 4.527 -0.001 0.000 0.299 118 F C 1.751 177.615 175.800 0.108 0.000 1.087 118 F CA 0.994 59.036 58.000 0.070 0.000 1.340 118 F CB -0.592 38.445 39.000 0.061 0.000 1.031 118 F HN 0.577 nan 8.300 nan 0.000 0.500 119 L N 0.767 121.941 121.223 -0.082 0.000 2.017 119 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 119 L C 2.222 179.074 176.870 -0.029 0.000 1.073 119 L CA 2.020 56.759 54.840 -0.168 0.000 0.745 119 L CB -1.000 40.830 42.059 -0.382 0.000 0.894 119 L HN 0.186 nan 8.230 nan 0.000 0.432 120 E N -0.696 119.508 120.200 0.007 0.000 2.085 120 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 120 E C 2.035 178.722 176.600 0.145 0.000 0.994 120 E CA 1.079 57.538 56.400 0.098 0.000 0.801 120 E CB -0.529 29.216 29.700 0.075 0.000 0.743 120 E HN 0.706 nan 8.360 nan 0.000 0.453 121 G N 0.525 109.378 108.800 0.089 0.000 2.404 121 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.215 121 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.215 121 G C 1.343 176.327 174.900 0.140 0.000 1.174 121 G CA 0.265 45.453 45.100 0.147 0.000 0.780 121 G HN 0.188 nan 8.290 nan 0.000 0.537 122 F N 1.870 121.680 119.950 -0.234 0.000 2.186 122 F HA -0.023 4.503 4.527 -0.001 0.000 0.299 122 F C 2.942 178.815 175.800 0.122 0.000 1.090 122 F CA 1.828 59.733 58.000 -0.158 0.000 1.307 122 F CB -0.284 38.436 39.000 -0.466 0.000 1.019 122 F HN 0.084 nan 8.300 nan 0.000 0.489 123 T N 0.088 114.821 114.554 0.299 0.000 2.720 123 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 123 T C 2.183 177.143 174.700 0.434 0.000 1.037 123 T CA 1.398 63.754 62.100 0.427 0.000 1.144 123 T CB -0.686 68.450 68.868 0.446 0.000 0.864 123 T HN 0.348 nan 8.240 nan 0.000 0.444 124 A N 1.001 124.032 122.820 0.351 0.000 1.930 124 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 124 A C 2.219 179.969 177.584 0.278 0.000 1.175 124 A CA 1.218 53.441 52.037 0.310 0.000 0.627 124 A CB -0.712 18.457 19.000 0.283 0.000 0.815 124 A HN 0.432 nan 8.150 nan 0.000 0.443 125 L N -1.526 119.886 121.223 0.315 0.000 2.017 125 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 125 L C 2.307 179.256 176.870 0.132 0.000 1.073 125 L CA 2.446 57.426 54.840 0.234 0.000 0.745 125 L CB -0.911 41.134 42.059 -0.023 0.000 0.894 125 L HN 0.509 nan 8.230 nan 0.000 0.432 126 Y N -0.468 119.815 120.300 -0.028 0.000 2.128 126 Y HA -0.320 4.230 4.550 -0.001 0.000 0.284 126 Y C 2.757 178.822 175.900 0.276 0.000 1.154 126 Y CA 1.619 59.766 58.100 0.079 0.000 1.149 126 Y CB -1.155 37.400 38.460 0.158 0.000 0.976 126 Y HN 0.442 nan 8.280 nan 0.000 0.505 127 C N 1.115 120.531 119.300 0.192 0.000 2.388 127 C HA -0.234 4.226 4.460 -0.001 0.000 0.277 127 C C 2.838 177.850 174.990 0.036 0.000 1.210 127 C CA 2.081 61.103 59.018 0.007 0.000 1.743 127 C CB -1.437 26.101 27.740 -0.336 0.000 2.047 127 C HN 0.758 nan 8.230 nan 0.000 0.458 128 E N -0.006 120.221 120.200 0.044 0.000 2.097 128 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 128 E C 1.959 178.610 176.600 0.085 0.000 1.000 128 E CA 1.690 58.102 56.400 0.021 0.000 0.804 128 E CB -0.351 29.387 29.700 0.063 0.000 0.740 128 E HN 0.674 nan 8.360 nan 0.000 0.454 129 E N 0.646 120.953 120.200 0.177 0.000 2.046 129 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 129 E C 2.063 178.915 176.600 0.420 0.000 0.982 129 E CA 1.058 57.659 56.400 0.335 0.000 0.800 129 E CB -0.314 29.493 29.700 0.178 0.000 0.756 129 E HN 0.107 nan 8.360 nan 0.000 0.449 130 K N 1.420 121.968 120.400 0.246 0.000 2.283 130 K HA -0.008 4.312 4.320 -0.001 0.000 0.202 130 K C 1.767 178.741 176.600 0.624 0.000 1.048 130 K CA 1.142 57.651 56.287 0.370 0.000 0.948 130 K CB -0.237 32.214 32.500 -0.081 0.000 0.742 130 K HN 0.064 nan 8.250 nan 0.000 0.458 131 A N -0.727 122.338 122.820 0.407 0.000 1.930 131 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 131 A C 2.061 179.844 177.584 0.332 0.000 1.176 131 A CA 1.043 53.113 52.037 0.055 0.000 0.632 131 A CB -0.749 17.996 19.000 -0.425 0.000 0.819 131 A HN 0.457 nan 8.150 nan 0.000 0.445 132 Y N -2.588 117.833 120.300 0.202 0.000 2.337 132 Y HA -0.171 4.379 4.550 -0.001 0.000 0.293 132 Y C 2.332 178.598 175.900 0.610 0.000 1.123 132 Y CA 1.123 59.399 58.100 0.294 0.000 1.201 132 Y CB -0.076 38.379 38.460 -0.009 0.000 1.011 132 Y HN 0.496 nan 8.280 nan 0.000 0.545 133 Y N 1.446 122.166 120.300 0.699 0.000 2.145 133 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 133 Y C 2.155 178.385 175.900 0.550 0.000 1.145 133 Y CA 1.586 60.103 58.100 0.695 0.000 1.148 133 Y CB -0.400 38.460 38.460 0.666 0.000 0.981 133 Y HN 0.041 nan 8.280 nan 0.000 0.507 134 E N 0.293 120.745 120.200 0.421 0.000 2.047 134 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 134 E C 2.450 179.223 176.600 0.289 0.000 0.987 134 E CA 1.189 57.762 56.400 0.287 0.000 0.799 134 E CB -0.853 29.131 29.700 0.473 0.000 0.752 134 E HN 0.516 nan 8.360 nan 0.000 0.449 135 A N 0.462 123.468 122.820 0.309 0.000 1.865 135 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 135 A C 2.063 179.679 177.584 0.053 0.000 1.191 135 A CA 1.458 53.556 52.037 0.101 0.000 0.623 135 A CB -1.228 17.757 19.000 -0.025 0.000 0.826 135 A HN 0.338 nan 8.150 nan 0.000 0.444 136 W N -0.218 121.171 121.300 0.149 0.000 2.595 136 W HA 0.054 4.714 4.660 -0.001 0.000 0.257 136 W C 2.288 178.921 176.519 0.191 0.000 1.267 136 W CA 0.978 58.435 57.345 0.188 0.000 1.300 136 W CB 0.152 29.774 29.460 0.270 0.000 1.120 136 W HN 0.253 nan 8.180 nan 0.000 0.618 137 K N -0.693 119.903 120.400 0.327 0.000 2.057 137 K HA -0.208 4.112 4.320 -0.001 0.000 0.206 137 K C 1.793 178.498 176.600 0.176 0.000 1.050 137 K CA 1.524 57.906 56.287 0.158 0.000 0.935 137 K CB -0.578 31.895 32.500 -0.045 0.000 0.715 137 K HN 0.182 nan 8.250 nan 0.000 0.439 138 W N 1.088 122.407 121.300 0.031 0.000 2.335 138 W HA -0.254 4.406 4.660 -0.001 0.000 0.311 138 W C 1.629 178.142 176.519 -0.011 0.000 1.213 138 W CA 1.237 58.577 57.345 -0.009 0.000 1.274 138 W CB -0.185 29.245 29.460 -0.051 0.000 1.148 138 W HN -0.219 nan 8.180 nan 0.000 0.498 139 V N 1.041 121.176 119.914 0.368 0.000 2.407 139 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 139 V C 2.484 178.634 176.094 0.093 0.000 1.055 139 V CA 2.285 64.730 62.300 0.241 0.000 1.049 139 V CB -1.024 30.933 31.823 0.223 0.000 0.662 139 V HN 0.244 nan 8.190 nan 0.000 0.455 140 R N 0.449 121.036 120.500 0.145 0.000 2.061 140 R HA -0.174 4.165 4.340 -0.001 0.000 0.230 140 R C 2.269 178.552 176.300 -0.029 0.000 1.140 140 R CA 1.978 58.135 56.100 0.096 0.000 0.940 140 R CB -0.244 30.143 30.300 0.146 0.000 0.839 140 R HN 0.601 nan 8.270 nan 0.000 0.429 141 E N -0.185 119.957 120.200 -0.096 0.000 2.265 141 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 141 E C 0.781 177.202 176.600 -0.299 0.000 0.996 141 E CA 0.643 56.939 56.400 -0.173 0.000 0.832 141 E CB 0.040 29.632 29.700 -0.180 0.000 0.756 141 E HN 0.401 nan 8.360 nan 0.000 0.491 142 N N 0.381 118.808 118.700 -0.455 0.000 2.234 142 N HA 0.109 4.849 4.740 -0.001 0.000 0.227 142 N C -0.294 175.033 175.510 -0.305 0.000 1.151 142 N CA -0.055 52.668 53.050 -0.546 0.000 0.865 142 N CB 0.841 38.594 38.487 -1.222 0.000 1.066 142 N HN 0.123 nan 8.380 nan 0.000 0.515 143 L N 1.333 122.455 121.223 -0.168 0.000 2.453 143 L HA 0.052 4.391 4.340 -0.001 0.000 0.272 143 L C 1.349 178.179 176.870 -0.067 0.000 1.182 143 L CA 0.391 55.186 54.840 -0.075 0.000 0.858 143 L CB 1.024 43.073 42.059 -0.016 0.000 1.120 143 L HN -0.007 nan 8.230 nan 0.000 0.474 144 K N 2.355 122.726 120.400 -0.048 0.000 2.183 144 K HA 0.124 4.444 4.320 -0.001 0.000 0.218 144 K C 0.527 177.108 176.600 -0.031 0.000 1.025 144 K CA 0.206 56.468 56.287 -0.041 0.000 0.944 144 K CB 0.215 32.694 32.500 -0.035 0.000 0.936 144 K HN 0.626 nan 8.250 nan 0.000 0.460 145 E N 0.640 120.824 120.200 -0.027 0.000 3.769 145 E HA 0.145 4.495 4.350 -0.001 0.000 0.318 145 E C 0.031 176.614 176.600 -0.029 0.000 0.894 145 E CA -0.678 55.705 56.400 -0.029 0.000 1.973 145 E CB 0.382 30.063 29.700 -0.032 0.000 1.858 145 E HN 0.008 nan 8.360 nan 0.000 0.628 146 R N 0.658 121.133 120.500 -0.041 0.000 2.346 146 R HA 0.297 4.637 4.340 -0.001 0.000 0.311 146 R C -1.309 174.943 176.300 -0.081 0.000 0.983 146 R CA -0.196 55.873 56.100 -0.052 0.000 0.880 146 R CB 1.071 31.334 30.300 -0.061 0.000 1.100 146 R HN 0.243 nan 8.270 nan 0.000 0.453 147 S N 5.815 121.469 115.700 -0.076 0.000 2.433 147 S HA 0.278 4.747 4.470 -0.001 0.000 0.310 147 S C -2.104 172.323 174.600 -0.288 0.000 1.097 147 S CA -1.325 56.794 58.200 -0.135 0.000 1.103 147 S CB 1.978 65.193 63.200 0.026 0.000 0.992 147 S HN 0.586 nan 8.310 nan 0.000 0.469 148 P HA 0.052 nan 4.420 nan 0.000 0.259 148 P C -0.618 176.197 177.300 -0.808 0.000 1.307 148 P CA 0.711 63.387 63.100 -0.706 0.000 0.768 148 P CB -0.179 31.011 31.700 -0.850 0.000 1.199 149 Y N -2.735 117.527 120.300 -0.062 0.000 2.738 149 Y HA 0.260 4.809 4.550 -0.001 0.000 0.249 149 Y C 1.820 177.831 175.900 0.185 0.000 1.153 149 Y CA -0.628 57.509 58.100 0.061 0.000 1.165 149 Y CB -0.546 37.858 38.460 -0.093 0.000 1.235 149 Y HN -0.173 nan 8.280 nan 0.000 0.559 150 Q N 1.535 121.422 119.800 0.145 0.000 2.197 150 Q HA -0.210 4.130 4.340 -0.001 0.000 0.207 150 Q C 1.236 177.276 176.000 0.068 0.000 0.984 150 Q CA 2.238 58.106 55.803 0.108 0.000 0.869 150 Q CB 0.205 28.962 28.738 0.032 0.000 0.906 150 Q HN 0.583 nan 8.270 nan 0.000 0.426 151 E N -0.985 119.230 120.200 0.024 0.000 2.058 151 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 151 E C 1.592 178.003 176.600 -0.316 0.000 0.997 151 E CA 1.613 57.907 56.400 -0.177 0.000 0.801 151 E CB -0.349 29.159 29.700 -0.319 0.000 0.746 151 E HN 0.422 nan 8.360 nan 0.000 0.450 152 F N 0.437 120.281 119.950 -0.176 0.000 2.186 152 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 152 F C 2.090 177.517 175.800 -0.621 0.000 1.090 152 F CA 0.757 58.514 58.000 -0.405 0.000 1.307 152 F CB -0.263 38.667 39.000 -0.116 0.000 1.019 152 F HN -0.031 nan 8.300 nan 0.000 0.489 153 I N -0.054 120.428 120.570 -0.146 0.000 2.315 153 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 153 I C 1.793 177.928 176.117 0.030 0.000 1.117 153 I CA 1.026 62.335 61.300 0.015 0.000 1.404 153 I CB -0.570 37.630 38.000 0.332 0.000 1.071 153 I HN 0.122 nan 8.210 nan 0.000 0.419 154 N N -0.172 118.519 118.700 -0.015 0.000 2.309 154 N HA -0.186 4.554 4.740 -0.001 0.000 0.182 154 N C 1.762 177.259 175.510 -0.022 0.000 1.018 154 N CA 1.034 54.086 53.050 0.003 0.000 0.876 154 N CB -0.439 38.039 38.487 -0.015 0.000 0.972 154 N HN 0.514 nan 8.380 nan 0.000 0.434 155 H N -1.092 117.803 119.070 -0.292 0.000 2.306 155 H HA -0.028 4.527 4.556 -0.001 0.000 0.307 155 H C 0.989 176.103 175.328 -0.357 0.000 1.061 155 H CA 0.925 56.727 56.048 -0.411 0.000 1.359 155 H CB -0.035 29.242 29.762 -0.809 0.000 1.407 155 H HN 0.220 nan 8.280 nan 0.000 0.517 156 W N 1.628 122.646 121.300 -0.471 0.000 2.825 156 W HA -0.014 4.645 4.660 -0.001 0.000 0.243 156 W C 1.998 178.590 176.519 0.122 0.000 1.293 156 W CA 1.150 58.163 57.345 -0.553 0.000 1.403 156 W CB -0.336 28.804 29.460 -0.533 0.000 1.134 156 W HN 0.335 nan 8.180 nan 0.000 0.666 157 S N -1.107 114.807 115.700 0.357 0.000 2.540 157 S HA 0.037 4.507 4.470 -0.001 0.000 0.222 157 S C 0.978 175.845 174.600 0.445 0.000 1.008 157 S CA 0.091 58.579 58.200 0.480 0.000 0.939 157 S CB -0.380 63.037 63.200 0.362 0.000 0.865 157 S HN 0.008 nan 8.310 nan 0.000 0.499 158 S N 1.054 116.945 115.700 0.319 0.000 2.576 158 S HA 0.114 4.584 4.470 -0.001 0.000 0.272 158 S C 1.029 175.818 174.600 0.315 0.000 1.352 158 S CA -0.184 58.172 58.200 0.260 0.000 1.021 158 S CB 0.694 63.999 63.200 0.175 0.000 0.887 158 S HN 0.513 nan 8.310 nan 0.000 0.542 159 Q N 0.583 120.521 119.800 0.230 0.000 2.124 159 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 159 Q C 2.044 178.135 176.000 0.151 0.000 0.977 159 Q CA 1.863 57.785 55.803 0.197 0.000 0.850 159 Q CB -0.229 28.595 28.738 0.143 0.000 0.901 159 Q HN 0.968 nan 8.270 nan 0.000 0.429 160 E N -0.542 119.747 120.200 0.149 0.000 2.038 160 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 160 E C 1.663 178.354 176.600 0.151 0.000 1.000 160 E CA 1.231 57.695 56.400 0.106 0.000 0.803 160 E CB -0.234 29.533 29.700 0.112 0.000 0.750 160 E HN 0.418 nan 8.360 nan 0.000 0.448 161 F N 0.572 120.591 119.950 0.115 0.000 2.234 161 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 161 F C 1.977 177.770 175.800 -0.012 0.000 1.087 161 F CA 1.625 59.739 58.000 0.189 0.000 1.340 161 F CB -0.393 38.694 39.000 0.145 0.000 1.031 161 F HN 0.091 nan 8.300 nan 0.000 0.500 162 G N -0.656 108.072 108.800 -0.119 0.000 2.422 162 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 162 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 162 G C 1.536 176.297 174.900 -0.232 0.000 1.140 162 G CA 0.698 45.450 45.100 -0.581 0.000 0.775 162 G HN 0.410 nan 8.290 nan 0.000 0.545 163 E N -0.721 119.444 120.200 -0.057 0.000 2.072 163 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 163 E C 2.043 178.643 176.600 0.001 0.000 0.982 163 E CA 0.658 57.055 56.400 -0.005 0.000 0.803 163 E CB -0.236 29.477 29.700 0.021 0.000 0.755 163 E HN 0.495 nan 8.360 nan 0.000 0.453 164 Y N 1.530 121.731 120.300 -0.165 0.000 2.165 164 Y HA -0.253 4.296 4.550 -0.001 0.000 0.286 164 Y C 2.030 177.861 175.900 -0.115 0.000 1.155 164 Y CA 1.115 59.123 58.100 -0.153 0.000 1.164 164 Y CB -0.496 37.814 38.460 -0.251 0.000 0.978 164 Y HN -0.190 nan 8.280 nan 0.000 0.513 165 V N 0.678 120.344 119.914 -0.412 0.000 2.343 165 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 165 V C 2.387 178.437 176.094 -0.073 0.000 1.051 165 V CA 2.288 64.388 62.300 -0.334 0.000 1.036 165 V CB -0.737 30.914 31.823 -0.287 0.000 0.654 165 V HN 0.249 nan 8.190 nan 0.000 0.451 166 K N 0.558 120.929 120.400 -0.048 0.000 2.097 166 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 166 K C 2.257 178.858 176.600 0.001 0.000 1.050 166 K CA 1.424 57.725 56.287 0.023 0.000 0.938 166 K CB -0.337 32.184 32.500 0.035 0.000 0.718 166 K HN 0.309 nan 8.250 nan 0.000 0.442 167 R N 0.065 120.563 120.500 -0.004 0.000 2.075 167 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 167 R C 2.138 178.410 176.300 -0.046 0.000 1.126 167 R CA 1.599 57.706 56.100 0.011 0.000 0.963 167 R CB -0.247 30.125 30.300 0.121 0.000 0.858 167 R HN 0.231 nan 8.270 nan 0.000 0.435 168 I N 0.500 121.043 120.570 -0.046 0.000 2.179 168 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 168 I C 2.497 178.626 176.117 0.020 0.000 1.088 168 I CA 1.462 62.758 61.300 -0.006 0.000 1.357 168 I CB -0.400 37.539 38.000 -0.102 0.000 1.051 168 I HN 0.382 nan 8.210 nan 0.000 0.409 169 E N 1.447 121.594 120.200 -0.088 0.000 2.058 169 E HA -0.310 4.040 4.350 -0.001 0.000 0.194 169 E C 2.239 178.740 176.600 -0.164 0.000 0.997 169 E CA 1.567 57.788 56.400 -0.298 0.000 0.801 169 E CB 0.018 29.632 29.700 -0.143 0.000 0.746 169 E HN 0.302 nan 8.360 nan 0.000 0.450 170 K N 0.287 120.634 120.400 -0.089 0.000 2.057 170 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 170 K C 2.186 178.723 176.600 -0.105 0.000 1.049 170 K CA 1.467 57.708 56.287 -0.077 0.000 0.931 170 K CB -0.119 32.348 32.500 -0.055 0.000 0.714 170 K HN 0.166 nan 8.250 nan 0.000 0.440 171 I N 0.956 121.441 120.570 -0.141 0.000 2.179 171 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 171 I C 2.305 178.276 176.117 -0.243 0.000 1.088 171 I CA 0.608 61.754 61.300 -0.256 0.000 1.357 171 I CB -0.217 37.495 38.000 -0.480 0.000 1.051 171 I HN 0.213 nan 8.210 nan 0.000 0.409 172 L N 1.085 122.269 121.223 -0.066 0.000 2.042 172 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 172 L C 2.152 179.007 176.870 -0.024 0.000 1.076 172 L CA 1.945 56.803 54.840 0.030 0.000 0.749 172 L CB -0.871 41.271 42.059 0.138 0.000 0.893 172 L HN 0.219 nan 8.230 nan 0.000 0.432 173 N N -0.771 117.901 118.700 -0.046 0.000 2.166 173 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 173 N C 1.867 177.347 175.510 -0.050 0.000 1.019 173 N CA 1.512 54.550 53.050 -0.020 0.000 0.856 173 N CB -0.266 38.206 38.487 -0.026 0.000 0.993 173 N HN 0.384 nan 8.380 nan 0.000 0.426 174 S N 1.065 116.721 115.700 -0.074 0.000 2.383 174 S HA 0.065 4.534 4.470 -0.001 0.000 0.227 174 S C 2.139 176.695 174.600 -0.073 0.000 1.026 174 S CA 0.468 58.623 58.200 -0.075 0.000 0.981 174 S CB -0.113 63.034 63.200 -0.088 0.000 0.818 174 S HN 0.236 nan 8.310 nan 0.000 0.472 175 L N 1.293 122.468 121.223 -0.081 0.000 1.994 175 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 175 L C 2.895 179.797 176.870 0.053 0.000 1.071 175 L CA 1.335 56.171 54.840 -0.007 0.000 0.745 175 L CB -0.850 41.188 42.059 -0.034 0.000 0.892 175 L HN 0.331 nan 8.230 nan 0.000 0.431 176 A N -0.154 122.597 122.820 -0.116 0.000 1.948 176 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 176 A C 2.120 179.611 177.584 -0.156 0.000 1.177 176 A CA 1.862 53.711 52.037 -0.313 0.000 0.636 176 A CB -0.545 17.992 19.000 -0.770 0.000 0.815 176 A HN 0.490 nan 8.150 nan 0.000 0.449 177 E N 0.020 120.162 120.200 -0.097 0.000 2.097 177 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 177 E C 1.526 178.085 176.600 -0.068 0.000 1.000 177 E CA 1.605 57.966 56.400 -0.065 0.000 0.804 177 E CB -0.210 29.460 29.700 -0.051 0.000 0.740 177 E HN 0.868 nan 8.360 nan 0.000 0.454 178 K N 0.306 120.647 120.400 -0.099 0.000 2.504 178 K HA 0.103 4.422 4.320 -0.001 0.000 0.199 178 K C -0.254 176.177 176.600 -0.282 0.000 1.028 178 K CA 0.175 56.359 56.287 -0.172 0.000 1.164 178 K CB 0.068 32.445 32.500 -0.205 0.000 0.877 178 K HN 0.121 nan 8.250 nan 0.000 0.508 179 H N -0.171 118.850 119.070 -0.083 0.000 2.524 179 H HA 0.384 4.939 4.556 -0.001 0.000 0.353 179 H C 0.396 175.697 175.328 -0.045 0.000 1.136 179 H CA -0.429 55.580 56.048 -0.066 0.000 1.193 179 H CB 1.927 31.623 29.762 -0.109 0.000 1.558 179 H HN 0.300 nan 8.280 nan 0.000 0.515 180 G N 0.586 109.473 108.800 0.145 0.000 2.684 180 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.255 180 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.255 180 G C 0.886 175.857 174.900 0.117 0.000 1.219 180 G CA -0.157 45.013 45.100 0.116 0.000 0.901 180 G HN 0.743 nan 8.290 nan 0.000 0.548 181 E N -0.234 120.039 120.200 0.122 0.000 2.110 181 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 181 E C 1.898 178.593 176.600 0.158 0.000 0.988 181 E CA 1.388 57.863 56.400 0.124 0.000 0.804 181 E CB -0.360 29.411 29.700 0.117 0.000 0.745 181 E HN 0.432 nan 8.360 nan 0.000 0.458 182 F N 1.288 121.271 119.950 0.055 0.000 2.051 182 F HA -0.123 4.403 4.527 -0.001 0.000 0.296 182 F C 2.214 178.050 175.800 0.061 0.000 1.122 182 F CA 2.084 60.119 58.000 0.058 0.000 1.201 182 F CB -0.593 38.438 39.000 0.051 0.000 0.978 182 F HN 0.067 nan 8.300 nan 0.000 0.472 183 E N 0.569 120.754 120.200 -0.025 0.000 2.110 183 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 183 E C 2.117 178.621 176.600 -0.159 0.000 0.988 183 E CA 1.537 57.842 56.400 -0.159 0.000 0.804 183 E CB -0.218 29.487 29.700 0.008 0.000 0.745 183 E HN 0.435 nan 8.360 nan 0.000 0.458 184 K N -0.096 120.260 120.400 -0.073 0.000 2.057 184 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 184 K C 2.161 178.840 176.600 0.132 0.000 1.049 184 K CA 1.426 57.708 56.287 -0.009 0.000 0.931 184 K CB -0.124 32.398 32.500 0.037 0.000 0.714 184 K HN 0.023 nan 8.250 nan 0.000 0.440 185 E N 1.028 121.251 120.200 0.038 0.000 2.085 185 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 185 E C 1.915 178.509 176.600 -0.010 0.000 0.994 185 E CA 1.293 57.711 56.400 0.029 0.000 0.801 185 E CB 0.129 29.829 29.700 0.000 0.000 0.743 185 E HN 0.086 nan 8.360 nan 0.000 0.453 186 R N -0.130 120.287 120.500 -0.138 0.000 2.091 186 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 186 R C 2.254 178.580 176.300 0.043 0.000 1.136 186 R CA 1.320 57.353 56.100 -0.111 0.000 0.959 186 R CB -0.826 29.330 30.300 -0.240 0.000 0.856 186 R HN 0.297 nan 8.270 nan 0.000 0.437 187 A N 1.211 124.087 122.820 0.093 0.000 1.930 187 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 187 A C 2.227 179.985 177.584 0.291 0.000 1.175 187 A CA 1.027 53.200 52.037 0.227 0.000 0.627 187 A CB -0.341 18.834 19.000 0.292 0.000 0.815 187 A HN 0.242 nan 8.150 nan 0.000 0.443 188 R N -0.505 120.144 120.500 0.249 0.000 2.091 188 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 188 R C 2.272 178.682 176.300 0.183 0.000 1.136 188 R CA 1.596 57.779 56.100 0.138 0.000 0.959 188 R CB -0.337 30.008 30.300 0.074 0.000 0.856 188 R HN 0.792 nan 8.270 nan 0.000 0.437 189 E N 0.658 120.952 120.200 0.156 0.000 2.077 189 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 189 E C 1.899 178.624 176.600 0.207 0.000 0.989 189 E CA 1.103 57.592 56.400 0.148 0.000 0.800 189 E CB 0.185 29.949 29.700 0.107 0.000 0.746 189 E HN 0.099 nan 8.360 nan 0.000 0.452 190 V N 0.738 120.808 119.914 0.260 0.000 2.343 190 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 190 V C 2.057 178.355 176.094 0.340 0.000 1.051 190 V CA 1.845 64.353 62.300 0.345 0.000 1.036 190 V CB -0.608 31.408 31.823 0.321 0.000 0.654 190 V HN 0.352 nan 8.190 nan 0.000 0.451 191 F N 1.042 121.111 119.950 0.199 0.000 2.134 191 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 191 F C 2.457 178.365 175.800 0.180 0.000 1.097 191 F CA 2.268 60.386 58.000 0.197 0.000 1.264 191 F CB -0.169 38.912 39.000 0.135 0.000 1.001 191 F HN 0.003 nan 8.300 nan 0.000 0.479 192 K N 0.108 120.703 120.400 0.324 0.000 2.026 192 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 192 K C 2.145 178.766 176.600 0.034 0.000 1.048 192 K CA 1.863 58.267 56.287 0.195 0.000 0.929 192 K CB -0.292 32.294 32.500 0.143 0.000 0.713 192 K HN 0.185 nan 8.250 nan 0.000 0.439 193 E N 0.210 120.407 120.200 -0.005 0.000 2.051 193 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 193 E C 1.764 178.231 176.600 -0.221 0.000 0.991 193 E CA 1.421 57.700 56.400 -0.201 0.000 0.799 193 E CB -0.064 29.481 29.700 -0.258 0.000 0.748 193 E HN 0.159 nan 8.360 nan 0.000 0.449 194 V N 0.220 120.117 119.914 -0.028 0.000 2.626 194 V HA -0.212 3.908 4.120 -0.001 0.000 0.252 194 V C 2.258 178.237 176.094 -0.192 0.000 1.067 194 V CA 1.734 64.026 62.300 -0.014 0.000 1.081 194 V CB -0.486 31.390 31.823 0.089 0.000 0.686 194 V HN 0.219 nan 8.190 nan 0.000 0.468 195 S N -0.280 115.322 115.700 -0.164 0.000 2.356 195 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 195 S C 2.011 176.524 174.600 -0.144 0.000 1.032 195 S CA 1.486 59.631 58.200 -0.092 0.000 1.005 195 S CB -0.232 63.102 63.200 0.223 0.000 0.867 195 S HN 0.603 nan 8.310 nan 0.000 0.449 196 K N 0.200 120.484 120.400 -0.194 0.000 2.057 196 K HA -0.050 4.270 4.320 -0.001 0.000 0.207 196 K C 1.737 178.106 176.600 -0.386 0.000 1.049 196 K CA 1.262 57.384 56.287 -0.275 0.000 0.931 196 K CB -0.321 31.949 32.500 -0.384 0.000 0.714 196 K HN 0.241 nan 8.250 nan 0.000 0.440 197 F N 2.053 121.696 119.950 -0.511 0.000 2.171 197 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 197 F C 2.402 177.732 175.800 -0.784 0.000 1.090 197 F CA 1.181 58.704 58.000 -0.794 0.000 1.293 197 F CB -0.217 37.892 39.000 -1.486 0.000 1.013 197 F HN 0.025 nan 8.300 nan 0.000 0.486 198 E N -0.091 119.776 120.200 -0.555 0.000 2.051 198 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 198 E C 2.332 178.582 176.600 -0.582 0.000 0.991 198 E CA 0.878 56.883 56.400 -0.658 0.000 0.799 198 E CB -0.838 28.361 29.700 -0.834 0.000 0.748 198 E HN 0.307 nan 8.360 nan 0.000 0.449 199 L N 1.116 122.148 121.223 -0.319 0.000 2.017 199 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 199 L C 2.247 179.106 176.870 -0.019 0.000 1.073 199 L CA 1.457 56.299 54.840 0.003 0.000 0.745 199 L CB -0.480 41.663 42.059 0.140 0.000 0.894 199 L HN 0.051 nan 8.230 nan 0.000 0.432 200 I N -1.564 118.954 120.570 -0.087 0.000 2.286 200 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 200 I C 2.293 178.366 176.117 -0.073 0.000 1.115 200 I CA 1.221 62.489 61.300 -0.053 0.000 1.392 200 I CB -0.406 37.553 38.000 -0.067 0.000 1.065 200 I HN 0.230 nan 8.210 nan 0.000 0.418 201 F N 0.772 120.541 119.950 -0.301 0.000 2.161 201 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 201 F C 1.988 177.556 175.800 -0.387 0.000 1.089 201 F CA 1.667 59.441 58.000 -0.378 0.000 1.282 201 F CB -0.370 38.287 39.000 -0.573 0.000 1.010 201 F HN 0.033 nan 8.300 nan 0.000 0.485 202 W N 0.491 121.671 121.300 -0.201 0.000 2.392 202 W HA -0.200 4.460 4.660 -0.001 0.000 0.279 202 W C 2.055 178.419 176.519 -0.258 0.000 1.225 202 W CA 0.731 57.802 57.345 -0.456 0.000 1.233 202 W CB -0.401 28.412 29.460 -1.078 0.000 1.122 202 W HN -0.085 nan 8.180 nan 0.000 0.561 203 D N 0.178 120.631 120.400 0.089 0.000 2.312 203 D HA -0.099 4.540 4.640 -0.001 0.000 0.211 203 D C 1.998 178.367 176.300 0.115 0.000 0.964 203 D CA 0.942 55.095 54.000 0.255 0.000 0.877 203 D CB -0.344 40.570 40.800 0.190 0.000 0.924 203 D HN 0.243 nan 8.370 nan 0.000 0.515 204 I N 1.393 121.896 120.570 -0.111 0.000 2.264 204 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 204 I C 2.472 178.499 176.117 -0.151 0.000 1.111 204 I CA 0.915 62.087 61.300 -0.212 0.000 1.382 204 I CB -0.197 37.492 38.000 -0.519 0.000 1.060 204 I HN -0.058 nan 8.210 nan 0.000 0.418 205 A N 0.098 122.806 122.820 -0.185 0.000 1.986 205 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 205 A C 0.930 178.297 177.584 -0.361 0.000 1.171 205 A CA 1.405 53.270 52.037 -0.287 0.000 0.640 205 A CB -0.643 18.124 19.000 -0.388 0.000 0.811 205 A HN 0.377 nan 8.150 nan 0.000 0.451 206 Y N 0.000 120.367 120.300 0.111 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 206 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 206 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758