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 2hhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 6.456 127.701 121.223 0.036 0.000 2.265 2 L HA 0.571 4.911 4.340 -0.001 0.000 0.288 2 L C 1.033 177.918 176.870 0.026 0.000 1.058 2 L CA 0.117 54.985 54.840 0.048 0.000 0.809 2 L CB 1.826 43.935 42.059 0.085 0.000 1.179 2 L HN 0.978 nan 8.230 nan 0.000 0.429 3 S N 3.656 119.367 115.700 0.018 0.000 2.617 3 S HA 0.274 4.744 4.470 -0.001 0.000 0.259 3 S C -1.866 172.736 174.600 0.005 0.000 1.301 3 S CA -1.061 57.144 58.200 0.008 0.000 0.984 3 S CB 0.736 63.938 63.200 0.004 0.000 0.954 3 S HN 0.415 nan 8.310 nan 0.000 0.572 4 P HA 0.040 nan 4.420 nan 0.000 0.217 4 P C 1.553 178.848 177.300 -0.009 0.000 1.150 4 P CA 1.696 64.793 63.100 -0.005 0.000 0.832 4 P CB -0.350 31.348 31.700 -0.003 0.000 0.787 5 A N 0.143 122.959 122.820 -0.007 0.000 1.940 5 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 5 A C 2.029 179.606 177.584 -0.011 0.000 1.176 5 A CA 2.036 54.068 52.037 -0.009 0.000 0.631 5 A CB -1.439 17.557 19.000 -0.008 0.000 0.814 5 A HN 0.095 nan 8.150 nan 0.000 0.446 6 D N 0.097 120.493 120.400 -0.006 0.000 2.087 6 D HA -0.165 4.475 4.640 -0.001 0.000 0.192 6 D C 1.922 178.203 176.300 -0.031 0.000 0.993 6 D CA 1.802 55.800 54.000 -0.003 0.000 0.828 6 D CB -0.362 40.451 40.800 0.022 0.000 0.968 6 D HN 0.554 nan 8.370 nan 0.000 0.448 7 K N 0.195 120.572 120.400 -0.038 0.000 2.152 7 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 7 K C 2.186 178.739 176.600 -0.078 0.000 1.048 7 K CA 1.160 57.397 56.287 -0.083 0.000 0.933 7 K CB -0.263 32.200 32.500 -0.061 0.000 0.721 7 K HN 0.038 nan 8.250 nan 0.000 0.447 8 T N 1.538 116.066 114.554 -0.042 0.000 2.746 8 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 8 T C 1.519 176.204 174.700 -0.025 0.000 1.039 8 T CA 1.400 63.483 62.100 -0.029 0.000 1.142 8 T CB -0.244 68.615 68.868 -0.016 0.000 0.866 8 T HN 0.223 nan 8.240 nan 0.000 0.444 9 N N 0.884 119.570 118.700 -0.024 0.000 2.244 9 N HA -0.022 4.718 4.740 -0.001 0.000 0.183 9 N C 1.877 177.382 175.510 -0.009 0.000 1.016 9 N CA 0.561 53.604 53.050 -0.011 0.000 0.866 9 N CB -0.515 37.966 38.487 -0.009 0.000 0.980 9 N HN 0.236 nan 8.380 nan 0.000 0.430 10 V N 1.167 121.044 119.914 -0.061 0.000 2.407 10 V HA -0.109 4.010 4.120 -0.001 0.000 0.245 10 V C 2.117 178.178 176.094 -0.055 0.000 1.041 10 V CA 1.310 63.538 62.300 -0.120 0.000 1.040 10 V CB -0.310 31.268 31.823 -0.410 0.000 0.671 10 V HN 0.196 nan 8.190 nan 0.000 0.455 11 K N 0.347 120.699 120.400 -0.079 0.000 2.097 11 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 11 K C 2.267 178.895 176.600 0.047 0.000 1.049 11 K CA 1.462 57.735 56.287 -0.023 0.000 0.933 11 K CB -0.390 32.082 32.500 -0.046 0.000 0.717 11 K HN 0.474 nan 8.250 nan 0.000 0.442 12 A N 1.313 124.153 122.820 0.033 0.000 1.841 12 A HA -0.091 4.228 4.320 -0.001 0.000 0.214 12 A C 2.379 180.004 177.584 0.069 0.000 1.195 12 A CA 1.804 53.866 52.037 0.042 0.000 0.611 12 A CB -0.979 18.037 19.000 0.027 0.000 0.835 12 A HN 0.313 nan 8.150 nan 0.000 0.443 13 A N -1.579 121.296 122.820 0.093 0.000 1.883 13 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 13 A C 2.153 179.807 177.584 0.117 0.000 1.186 13 A CA 1.525 53.635 52.037 0.120 0.000 0.624 13 A CB -0.990 18.111 19.000 0.169 0.000 0.822 13 A HN 0.835 nan 8.150 nan 0.000 0.444 14 W N 0.784 122.087 121.300 0.005 0.000 2.425 14 W HA -0.109 4.550 4.660 -0.001 0.000 0.277 14 W C 2.058 178.583 176.519 0.011 0.000 1.231 14 W CA 1.391 58.742 57.345 0.011 0.000 1.248 14 W CB -0.442 28.989 29.460 -0.048 0.000 1.117 14 W HN 0.393 nan 8.180 nan 0.000 0.568 15 G N 1.291 110.140 108.800 0.081 0.000 2.421 15 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 15 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 15 G C 1.598 176.472 174.900 -0.044 0.000 1.171 15 G CA 1.086 46.204 45.100 0.029 0.000 0.775 15 G HN 0.078 nan 8.290 nan 0.000 0.543 16 K N 0.648 121.028 120.400 -0.035 0.000 2.063 16 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 16 K C 2.555 179.097 176.600 -0.097 0.000 1.048 16 K CA 0.959 57.224 56.287 -0.037 0.000 0.928 16 K CB -1.311 31.187 32.500 -0.003 0.000 0.713 16 K HN 0.276 nan 8.250 nan 0.000 0.442 17 V N 1.005 120.790 119.914 -0.215 0.000 2.231 17 V HA -0.306 3.814 4.120 -0.001 0.000 0.250 17 V C 2.066 177.966 176.094 -0.322 0.000 1.058 17 V CA 2.306 64.384 62.300 -0.371 0.000 1.022 17 V CB -1.520 29.740 31.823 -0.938 0.000 0.640 17 V HN 0.643 nan 8.190 nan 0.000 0.445 18 G N -0.024 108.598 108.800 -0.295 0.000 2.665 18 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.326 18 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.326 18 G C 1.135 175.920 174.900 -0.193 0.000 1.231 18 G CA 1.105 46.107 45.100 -0.163 0.000 0.992 18 G HN 1.352 nan 8.290 nan 0.000 0.549 19 A N -1.133 121.586 122.820 -0.169 0.000 2.206 19 A HA 0.251 4.570 4.320 -0.001 0.000 0.211 19 A C 1.743 179.051 177.584 -0.461 0.000 1.158 19 A CA 1.706 53.592 52.037 -0.252 0.000 0.761 19 A CB -0.333 18.525 19.000 -0.235 0.000 0.801 19 A HN 0.713 nan 8.150 nan 0.000 0.473 20 H N -1.061 117.698 119.070 -0.518 0.000 2.539 20 H HA 0.247 4.803 4.556 -0.001 0.000 0.269 20 H C 2.308 177.088 175.328 -0.915 0.000 0.980 20 H CA 0.575 56.125 56.048 -0.832 0.000 1.152 20 H CB 0.116 28.924 29.762 -1.589 0.000 1.407 20 H HN 0.550 nan 8.280 nan 0.000 0.564 21 A N 1.180 123.679 122.820 -0.535 0.000 1.915 21 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 21 A C 2.688 180.195 177.584 -0.129 0.000 1.198 21 A CA 2.010 53.870 52.037 -0.296 0.000 0.647 21 A CB -1.233 17.702 19.000 -0.109 0.000 0.825 21 A HN 0.480 nan 8.150 nan 0.000 0.456 22 G N 0.043 108.759 108.800 -0.140 0.000 2.552 22 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 22 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 22 G C 1.483 176.347 174.900 -0.061 0.000 1.240 22 G CA 1.356 46.411 45.100 -0.075 0.000 0.796 22 G HN 0.816 nan 8.290 nan 0.000 0.568 23 E N -0.469 119.668 120.200 -0.106 0.000 2.085 23 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 23 E C 2.202 178.862 176.600 0.101 0.000 0.994 23 E CA 1.276 57.668 56.400 -0.013 0.000 0.801 23 E CB -0.625 29.075 29.700 -0.000 0.000 0.743 23 E HN 0.457 nan 8.360 nan 0.000 0.453 24 Y N 1.375 121.589 120.300 -0.143 0.000 2.256 24 Y HA -0.011 4.538 4.550 -0.001 0.000 0.288 24 Y C 2.757 178.603 175.900 -0.090 0.000 1.155 24 Y CA 0.915 58.895 58.100 -0.200 0.000 1.203 24 Y CB -1.289 37.003 38.460 -0.280 0.000 0.980 24 Y HN 0.252 nan 8.280 nan 0.000 0.530 25 G N -0.680 108.187 108.800 0.112 0.000 2.403 25 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.216 25 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.216 25 G C 1.939 176.859 174.900 0.034 0.000 1.154 25 G CA 0.909 46.054 45.100 0.075 0.000 0.784 25 G HN 0.452 nan 8.290 nan 0.000 0.538 26 A N 0.728 123.574 122.820 0.043 0.000 1.872 26 A HA 0.031 4.351 4.320 -0.001 0.000 0.214 26 A C 2.118 179.728 177.584 0.043 0.000 1.187 26 A CA 1.889 53.956 52.037 0.049 0.000 0.614 26 A CB -0.457 18.578 19.000 0.059 0.000 0.826 26 A HN 0.429 nan 8.150 nan 0.000 0.442 27 E N -0.061 120.172 120.200 0.055 0.000 2.110 27 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 27 E C 2.131 178.723 176.600 -0.013 0.000 0.988 27 E CA 1.003 57.430 56.400 0.044 0.000 0.804 27 E CB -0.240 29.490 29.700 0.049 0.000 0.745 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 1.057 123.862 122.820 -0.023 0.000 1.865 28 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 28 A C 2.194 179.702 177.584 -0.128 0.000 1.191 28 A CA 1.463 53.468 52.037 -0.053 0.000 0.623 28 A CB -0.754 18.236 19.000 -0.016 0.000 0.826 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 L N -0.870 120.238 121.223 -0.192 0.000 2.083 29 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 29 L C 2.572 179.127 176.870 -0.526 0.000 1.083 29 L CA 1.775 56.318 54.840 -0.495 0.000 0.752 29 L CB -0.539 41.244 42.059 -0.459 0.000 0.899 29 L HN 0.619 nan 8.230 nan 0.000 0.433 30 E N 0.505 120.617 120.200 -0.147 0.000 2.204 30 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 30 E C 2.336 178.929 176.600 -0.013 0.000 0.989 30 E CA 0.738 57.150 56.400 0.020 0.000 0.824 30 E CB 0.141 29.903 29.700 0.103 0.000 0.756 30 E HN 0.347 nan 8.360 nan 0.000 0.477 31 R N -0.064 120.396 120.500 -0.066 0.000 2.092 31 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 31 R C 2.504 178.785 176.300 -0.032 0.000 1.119 31 R CA 1.601 57.667 56.100 -0.057 0.000 0.970 31 R CB -0.255 30.004 30.300 -0.068 0.000 0.864 31 R HN 0.346 nan 8.270 nan 0.000 0.440 32 M N -0.004 119.568 119.600 -0.046 0.000 2.123 32 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 32 M C 1.292 177.697 176.300 0.176 0.000 1.069 32 M CA 1.712 57.072 55.300 0.100 0.000 1.133 32 M CB -0.016 32.568 32.600 -0.027 0.000 1.356 32 M HN -0.004 nan 8.290 nan 0.000 0.415 33 F N 0.863 120.868 119.950 0.092 0.000 2.161 33 F HA -0.203 4.325 4.527 0.001 0.000 0.300 33 F C 2.044 177.867 175.800 0.039 0.000 1.089 33 F CA 1.185 59.227 58.000 0.070 0.000 1.282 33 F CB -1.269 37.749 39.000 0.030 0.000 1.010 33 F HN 0.165 nan 8.300 nan 0.000 0.485 34 L N -0.993 120.327 121.223 0.162 0.000 2.068 34 L HA -0.094 4.246 4.340 -0.001 0.000 0.204 34 L C 2.411 179.247 176.870 -0.056 0.000 1.076 34 L CA 1.511 56.376 54.840 0.042 0.000 0.753 34 L CB -0.975 41.084 42.059 0.000 0.000 0.910 34 L HN -0.069 nan 8.230 nan 0.000 0.439 35 S N -1.299 114.285 115.700 -0.193 0.000 2.414 35 S HA 0.091 4.561 4.470 -0.001 0.000 0.227 35 S C 0.110 174.348 174.600 -0.604 0.000 1.022 35 S CA 0.542 58.424 58.200 -0.531 0.000 0.958 35 S CB -0.066 62.538 63.200 -0.994 0.000 0.797 35 S HN 0.166 nan 8.310 nan 0.000 0.493 36 F N 0.941 120.955 119.950 0.107 0.000 2.564 36 F HA 0.414 4.941 4.527 -0.001 0.000 0.361 36 F C -2.380 173.511 175.800 0.151 0.000 1.161 36 F CA -2.603 55.466 58.000 0.115 0.000 1.198 36 F CB 1.027 40.097 39.000 0.116 0.000 1.424 36 F HN -0.072 nan 8.300 nan 0.000 0.517 37 P HA -0.147 nan 4.420 nan 0.000 0.222 37 P C 1.825 179.242 177.300 0.194 0.000 1.147 37 P CA 1.509 64.724 63.100 0.192 0.000 0.790 37 P CB -0.066 31.701 31.700 0.112 0.000 0.780 38 T N -3.418 111.260 114.554 0.206 0.000 2.915 38 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 38 T C 1.742 176.574 174.700 0.220 0.000 1.071 38 T CA 1.882 64.081 62.100 0.164 0.000 1.132 38 T CB -1.806 67.147 68.868 0.141 0.000 0.878 38 T HN 0.226 nan 8.240 nan 0.000 0.479 39 T N 0.277 115.038 114.554 0.346 0.000 2.897 39 T HA -0.066 4.284 4.350 -0.001 0.000 0.271 39 T C 1.827 176.876 174.700 0.581 0.000 1.084 39 T CA 1.025 63.428 62.100 0.506 0.000 1.123 39 T CB -0.568 68.609 68.868 0.514 0.000 0.865 39 T HN 0.488 nan 8.240 nan 0.000 0.496 40 K N 1.175 121.793 120.400 0.364 0.000 2.209 40 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 40 K C 2.699 179.364 176.600 0.108 0.000 1.048 40 K CA 1.726 58.108 56.287 0.158 0.000 0.940 40 K CB -0.636 31.860 32.500 -0.006 0.000 0.729 40 K HN 0.724 nan 8.250 nan 0.000 0.451 41 T N -1.290 113.258 114.554 -0.010 0.000 2.897 41 T HA -0.190 4.160 4.350 -0.001 0.000 0.271 41 T C 1.518 176.012 174.700 -0.343 0.000 1.084 41 T CA 1.099 63.066 62.100 -0.223 0.000 1.123 41 T CB -0.374 68.280 68.868 -0.358 0.000 0.865 41 T HN 0.179 nan 8.240 nan 0.000 0.496 42 Y N 0.298 120.572 120.300 -0.043 0.000 2.511 42 Y HA 0.394 4.944 4.550 0.000 0.000 0.279 42 Y C 0.480 176.043 175.900 -0.562 0.000 1.157 42 Y CA -0.967 56.943 58.100 -0.315 0.000 1.300 42 Y CB -0.004 38.200 38.460 -0.427 0.000 1.052 42 Y HN 0.265 nan 8.280 nan 0.000 0.529 43 F N 0.106 120.053 119.950 -0.006 0.000 2.623 43 F HA 0.360 4.886 4.527 -0.001 0.000 0.361 43 F C -1.832 173.934 175.800 -0.056 0.000 1.469 43 F CA -2.315 55.597 58.000 -0.147 0.000 1.126 43 F CB 0.462 39.174 39.000 -0.479 0.000 1.221 43 F HN -0.144 nan 8.300 nan 0.000 0.536 44 P HA -0.170 nan 4.420 nan 0.000 0.226 44 P C 1.031 178.447 177.300 0.193 0.000 1.153 44 P CA 1.521 64.692 63.100 0.118 0.000 0.777 44 P CB -0.103 31.631 31.700 0.056 0.000 0.794 45 H N -3.076 116.044 119.070 0.083 0.000 2.539 45 H HA 0.225 4.780 4.556 -0.001 0.000 0.269 45 H C 0.008 175.532 175.328 0.327 0.000 0.980 45 H CA -0.822 55.316 56.048 0.149 0.000 1.152 45 H CB -0.794 29.037 29.762 0.115 0.000 1.407 45 H HN -0.028 nan 8.280 nan 0.000 0.564 46 F N 2.265 122.036 119.950 -0.299 0.000 2.397 46 F HA 0.227 4.752 4.527 -0.002 0.000 0.331 46 F C 0.307 176.032 175.800 -0.124 0.000 1.090 46 F CA -1.776 56.081 58.000 -0.238 0.000 1.065 46 F CB 1.388 40.257 39.000 -0.219 0.000 1.184 46 F HN 0.060 nan 8.300 nan 0.000 0.499 47 D N 2.973 123.365 120.400 -0.013 0.000 2.339 47 D HA 0.221 4.860 4.640 -0.001 0.000 0.241 47 D C -0.024 176.258 176.300 -0.030 0.000 1.183 47 D CA 0.071 54.051 54.000 -0.032 0.000 0.859 47 D CB 0.366 41.129 40.800 -0.063 0.000 1.067 47 D HN 0.477 nan 8.370 nan 0.000 0.484 48 L N 3.033 124.243 121.223 -0.022 0.000 2.728 48 L HA 0.158 4.498 4.340 -0.001 0.000 0.235 48 L C 0.692 177.573 176.870 0.018 0.000 1.197 48 L CA -0.461 54.358 54.840 -0.036 0.000 0.992 48 L CB -0.522 41.412 42.059 -0.209 0.000 1.263 48 L HN 0.374 nan 8.230 nan 0.000 0.484 49 S N -1.835 113.876 115.700 0.017 0.000 2.564 49 S HA 0.083 4.553 4.470 -0.001 0.000 0.278 49 S C 0.091 174.748 174.600 0.096 0.000 1.333 49 S CA -0.571 57.659 58.200 0.050 0.000 1.048 49 S CB 0.703 63.917 63.200 0.023 0.000 0.900 49 S HN 0.358 nan 8.310 nan 0.000 0.505 50 H N 1.955 121.040 119.070 0.024 0.000 3.115 50 H HA 0.315 4.870 4.556 -0.001 0.000 0.324 50 H C 1.657 176.995 175.328 0.017 0.000 1.007 50 H CA 1.596 57.664 56.048 0.033 0.000 1.385 50 H CB -0.285 29.494 29.762 0.029 0.000 1.351 50 H HN 1.272 nan 8.280 nan 0.000 0.592 51 G N 3.119 111.804 108.800 -0.191 0.000 2.184 51 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.264 51 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.264 51 G C 0.431 175.265 174.900 -0.110 0.000 0.975 51 G CA 0.684 45.639 45.100 -0.241 0.000 0.642 51 G HN 1.240 nan 8.290 nan 0.000 0.536 52 S N 0.138 115.801 115.700 -0.063 0.000 2.558 52 S HA 0.503 4.972 4.470 -0.001 0.000 0.291 52 S C 1.805 176.342 174.600 -0.104 0.000 1.306 52 S CA 0.648 58.797 58.200 -0.084 0.000 1.056 52 S CB 1.555 64.701 63.200 -0.090 0.000 0.836 52 S HN 1.817 nan 8.310 nan 0.000 0.504 53 A N 2.701 125.452 122.820 -0.116 0.000 1.978 53 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 53 A C 2.337 179.830 177.584 -0.152 0.000 1.170 53 A CA 1.833 53.805 52.037 -0.109 0.000 0.636 53 A CB -0.900 18.044 19.000 -0.092 0.000 0.810 53 A HN 0.947 nan 8.150 nan 0.000 0.448 54 Q N -0.768 118.862 119.800 -0.284 0.000 2.020 54 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 54 Q C 2.138 177.896 176.000 -0.403 0.000 0.982 54 Q CA 1.814 57.264 55.803 -0.588 0.000 0.838 54 Q CB -0.306 27.753 28.738 -1.132 0.000 0.899 54 Q HN 0.495 nan 8.270 nan 0.000 0.423 55 V N 1.083 120.895 119.914 -0.169 0.000 2.515 55 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 55 V C 1.923 178.079 176.094 0.104 0.000 1.058 55 V CA 1.648 64.022 62.300 0.122 0.000 1.064 55 V CB -0.359 31.573 31.823 0.182 0.000 0.675 55 V HN 0.287 nan 8.190 nan 0.000 0.461 56 K N 0.316 120.727 120.400 0.019 0.000 2.057 56 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 56 K C 2.282 178.900 176.600 0.030 0.000 1.050 56 K CA 1.370 57.665 56.287 0.014 0.000 0.935 56 K CB -0.580 31.908 32.500 -0.020 0.000 0.715 56 K HN 0.529 nan 8.250 nan 0.000 0.439 57 G N 0.425 109.241 108.800 0.026 0.000 2.402 57 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 57 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 57 G C 1.313 176.296 174.900 0.139 0.000 1.162 57 G CA 1.071 46.207 45.100 0.061 0.000 0.777 57 G HN 0.307 nan 8.290 nan 0.000 0.539 58 H N 0.778 119.931 119.070 0.139 0.000 2.293 58 H HA 0.002 4.558 4.556 0.000 0.000 0.300 58 H C 2.745 178.175 175.328 0.169 0.000 1.082 58 H CA 1.990 58.188 56.048 0.250 0.000 1.308 58 H CB -0.645 29.414 29.762 0.496 0.000 1.375 58 H HN 0.221 nan 8.280 nan 0.000 0.495 59 G N 0.511 109.334 108.800 0.038 0.000 2.442 59 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.219 59 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.219 59 G C 1.714 176.605 174.900 -0.015 0.000 1.141 59 G CA 0.918 46.007 45.100 -0.017 0.000 0.763 59 G HN 0.473 nan 8.290 nan 0.000 0.554 60 K N 0.376 120.779 120.400 0.005 0.000 2.002 60 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 60 K C 2.480 179.092 176.600 0.020 0.000 1.048 60 K CA 1.557 57.851 56.287 0.012 0.000 0.930 60 K CB -0.196 32.311 32.500 0.012 0.000 0.714 60 K HN 0.126 nan 8.250 nan 0.000 0.438 61 K N 0.376 120.783 120.400 0.012 0.000 2.063 61 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 61 K C 1.913 178.511 176.600 -0.002 0.000 1.048 61 K CA 1.421 57.720 56.287 0.020 0.000 0.928 61 K CB -0.166 32.360 32.500 0.043 0.000 0.713 61 K HN 0.024 nan 8.250 nan 0.000 0.442 62 V N 0.490 120.355 119.914 -0.082 0.000 2.295 62 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 62 V C 2.206 178.334 176.094 0.057 0.000 1.049 62 V CA 2.016 64.290 62.300 -0.044 0.000 1.024 62 V CB -0.798 30.951 31.823 -0.123 0.000 0.648 62 V HN 0.416 nan 8.190 nan 0.000 0.447 63 A N 0.091 122.973 122.820 0.103 0.000 1.858 63 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 63 A C 1.974 179.686 177.584 0.214 0.000 1.190 63 A CA 2.123 54.302 52.037 0.237 0.000 0.617 63 A CB -0.828 18.291 19.000 0.197 0.000 0.827 63 A HN 0.525 nan 8.150 nan 0.000 0.443 64 D N 0.167 120.644 120.400 0.128 0.000 2.154 64 D HA -0.186 4.454 4.640 -0.001 0.000 0.190 64 D C 2.187 178.534 176.300 0.078 0.000 1.003 64 D CA 1.950 56.013 54.000 0.105 0.000 0.849 64 D CB -0.563 40.282 40.800 0.074 0.000 0.942 64 D HN 0.448 nan 8.370 nan 0.000 0.446 65 A N 0.258 123.115 122.820 0.061 0.000 1.940 65 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 65 A C 2.401 179.975 177.584 -0.018 0.000 1.176 65 A CA 1.117 53.175 52.037 0.034 0.000 0.631 65 A CB -0.731 18.293 19.000 0.039 0.000 0.814 65 A HN 0.257 nan 8.150 nan 0.000 0.446 66 L N -1.157 120.042 121.223 -0.041 0.000 2.109 66 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 66 L C 2.750 179.386 176.870 -0.390 0.000 1.086 66 L CA 1.640 56.346 54.840 -0.223 0.000 0.760 66 L CB -0.868 41.005 42.059 -0.309 0.000 0.910 66 L HN 0.327 nan 8.230 nan 0.000 0.437 67 T N -0.585 113.835 114.554 -0.222 0.000 2.777 67 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 67 T C 1.712 176.322 174.700 -0.150 0.000 1.040 67 T CA 1.597 63.612 62.100 -0.142 0.000 1.141 67 T CB -0.308 68.691 68.868 0.218 0.000 0.868 67 T HN 0.266 nan 8.240 nan 0.000 0.444 68 N N 1.732 120.389 118.700 -0.072 0.000 2.104 68 N HA -0.084 4.655 4.740 -0.001 0.000 0.190 68 N C 1.886 177.334 175.510 -0.103 0.000 1.024 68 N CA 1.762 54.778 53.050 -0.056 0.000 0.853 68 N CB -0.516 38.010 38.487 0.064 0.000 1.008 68 N HN 0.367 nan 8.380 nan 0.000 0.424 69 A N -0.153 122.636 122.820 -0.051 0.000 1.930 69 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 69 A C 2.466 180.065 177.584 0.025 0.000 1.175 69 A CA 1.509 53.572 52.037 0.042 0.000 0.627 69 A CB -0.734 18.306 19.000 0.067 0.000 0.815 69 A HN 0.182 nan 8.150 nan 0.000 0.443 70 V N -0.153 119.649 119.914 -0.187 0.000 2.307 70 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 70 V C 3.037 178.964 176.094 -0.279 0.000 1.045 70 V CA 1.805 63.882 62.300 -0.372 0.000 1.024 70 V CB -1.211 30.264 31.823 -0.580 0.000 0.651 70 V HN 0.590 nan 8.190 nan 0.000 0.449 71 A N -0.851 121.760 122.820 -0.348 0.000 1.978 71 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 71 A C 1.583 178.840 177.584 -0.544 0.000 1.170 71 A CA 1.624 53.372 52.037 -0.481 0.000 0.636 71 A CB -0.476 18.071 19.000 -0.755 0.000 0.810 71 A HN 0.728 nan 8.150 nan 0.000 0.448 72 H N -1.587 117.476 119.070 -0.011 0.000 2.505 72 H HA 0.241 4.797 4.556 -0.001 0.000 0.260 72 H C 1.241 176.578 175.328 0.015 0.000 1.168 72 H CA -0.066 55.983 56.048 0.002 0.000 0.945 72 H CB -0.284 29.482 29.762 0.006 0.000 1.800 72 H HN 0.182 nan 8.280 nan 0.000 0.586 73 V N 0.687 120.629 119.914 0.047 0.000 2.660 73 V HA -0.199 3.921 4.120 -0.001 0.000 0.257 73 V C 1.108 177.245 176.094 0.072 0.000 1.088 73 V CA 1.981 64.321 62.300 0.068 0.000 1.106 73 V CB 0.055 31.864 31.823 -0.023 0.000 0.686 73 V HN 0.405 nan 8.190 nan 0.000 0.481 74 D N -0.326 120.111 120.400 0.061 0.000 2.325 74 D HA 0.102 4.741 4.640 -0.001 0.000 0.225 74 D C 0.151 176.480 176.300 0.047 0.000 1.096 74 D CA 0.487 54.515 54.000 0.047 0.000 0.844 74 D CB 0.398 41.219 40.800 0.035 0.000 0.925 74 D HN 0.551 nan 8.370 nan 0.000 0.513 75 D N -0.052 120.386 120.400 0.064 0.000 3.937 75 D HA 0.059 4.698 4.640 -0.001 0.000 0.250 75 D C 0.954 177.289 176.300 0.057 0.000 1.434 75 D CA -0.131 53.896 54.000 0.045 0.000 0.834 75 D CB -0.227 40.590 40.800 0.028 0.000 1.395 75 D HN -0.204 nan 8.370 nan 0.000 0.778 76 M N 0.214 119.846 119.600 0.053 0.000 2.067 76 M HA 0.042 4.522 4.480 -0.001 0.000 0.260 76 M C -0.952 175.352 176.300 0.007 0.000 1.069 76 M CA 1.825 57.150 55.300 0.041 0.000 1.117 76 M CB -0.567 32.041 32.600 0.012 0.000 1.334 76 M HN 0.143 nan 8.290 nan 0.000 0.407 77 P HA -0.238 nan 4.420 nan 0.000 0.219 77 P C 0.936 178.230 177.300 -0.010 0.000 1.161 77 P CA 1.514 64.601 63.100 -0.021 0.000 0.909 77 P CB -0.237 31.452 31.700 -0.017 0.000 0.793 78 N N -1.415 117.281 118.700 -0.006 0.000 2.188 78 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 78 N C 1.577 177.080 175.510 -0.012 0.000 1.018 78 N CA 1.463 54.506 53.050 -0.012 0.000 0.858 78 N CB -0.672 37.802 38.487 -0.021 0.000 0.989 78 N HN -0.001 nan 8.380 nan 0.000 0.426 79 A N 0.321 123.143 122.820 0.003 0.000 1.897 79 A HA 0.052 4.372 4.320 -0.001 0.000 0.215 79 A C 2.020 179.627 177.584 0.039 0.000 1.181 79 A CA 0.725 52.779 52.037 0.027 0.000 0.620 79 A CB -0.431 18.640 19.000 0.118 0.000 0.821 79 A HN 0.287 nan 8.150 nan 0.000 0.443 80 L N -0.255 120.982 121.223 0.022 0.000 2.611 80 L HA 0.052 4.391 4.340 -0.001 0.000 0.229 80 L C 2.315 179.190 176.870 0.008 0.000 1.137 80 L CA 0.420 55.265 54.840 0.009 0.000 0.901 80 L CB -0.177 41.864 42.059 -0.030 0.000 1.098 80 L HN 0.442 nan 8.230 nan 0.000 0.456 81 S N 1.274 116.980 115.700 0.011 0.000 2.393 81 S HA -0.372 4.098 4.470 -0.001 0.000 0.235 81 S C 2.181 176.802 174.600 0.034 0.000 1.061 81 S CA 2.164 60.374 58.200 0.017 0.000 1.129 81 S CB -0.023 63.187 63.200 0.016 0.000 1.011 81 S HN 0.563 nan 8.310 nan 0.000 0.436 82 A N 0.332 123.179 122.820 0.045 0.000 1.969 82 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 82 A C 2.103 179.739 177.584 0.087 0.000 1.169 82 A CA 1.383 53.458 52.037 0.063 0.000 0.635 82 A CB -0.606 18.431 19.000 0.061 0.000 0.810 82 A HN 0.517 nan 8.150 nan 0.000 0.445 83 L N -0.234 121.044 121.223 0.091 0.000 2.072 83 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 83 L C 2.707 179.689 176.870 0.186 0.000 1.079 83 L CA 2.075 57.011 54.840 0.159 0.000 0.752 83 L CB -0.873 41.243 42.059 0.094 0.000 0.906 83 L HN 0.328 nan 8.230 nan 0.000 0.436 84 S N -0.263 115.472 115.700 0.058 0.000 2.359 84 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 84 S C 1.596 176.196 174.600 -0.000 0.000 1.039 84 S CA 1.606 59.819 58.200 0.022 0.000 1.042 84 S CB -0.446 62.743 63.200 -0.017 0.000 0.915 84 S HN 0.508 nan 8.310 nan 0.000 0.439 85 D N 1.036 121.423 120.400 -0.022 0.000 2.149 85 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 85 D C 1.956 178.148 176.300 -0.180 0.000 0.990 85 D CA 0.779 54.692 54.000 -0.145 0.000 0.839 85 D CB -0.360 40.505 40.800 0.107 0.000 0.948 85 D HN 0.245 nan 8.370 nan 0.000 0.460 86 L N 0.691 121.924 121.223 0.017 0.000 2.017 86 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 86 L C 2.095 178.919 176.870 -0.077 0.000 1.073 86 L CA 1.906 56.753 54.840 0.013 0.000 0.745 86 L CB -0.639 41.466 42.059 0.077 0.000 0.894 86 L HN -0.043 nan 8.230 nan 0.000 0.432 87 H N -0.429 118.632 119.070 -0.015 0.000 2.321 87 H HA 0.000 4.556 4.556 0.000 0.000 0.300 87 H C 2.164 177.409 175.328 -0.138 0.000 1.087 87 H CA 1.785 57.878 56.048 0.075 0.000 1.319 87 H CB -0.462 29.475 29.762 0.291 0.000 1.379 87 H HN 0.516 nan 8.280 nan 0.000 0.501 88 A N 0.249 122.938 122.820 -0.219 0.000 1.897 88 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 88 A C 1.533 178.821 177.584 -0.493 0.000 1.181 88 A CA 1.515 53.148 52.037 -0.673 0.000 0.620 88 A CB -0.200 18.489 19.000 -0.517 0.000 0.821 88 A HN 0.459 nan 8.150 nan 0.000 0.443 89 H N -1.480 117.511 119.070 -0.133 0.000 2.553 89 H HA 0.237 4.792 4.556 -0.001 0.000 0.276 89 H C 1.537 176.803 175.328 -0.102 0.000 0.979 89 H CA 1.319 57.303 56.048 -0.107 0.000 1.268 89 H CB 0.202 29.931 29.762 -0.056 0.000 1.450 89 H HN 0.420 nan 8.280 nan 0.000 0.527 90 K N -0.077 120.305 120.400 -0.029 0.000 2.363 90 K HA 0.268 4.588 4.320 -0.001 0.000 0.215 90 K C 2.125 178.662 176.600 -0.106 0.000 1.179 90 K CA 0.036 56.290 56.287 -0.054 0.000 0.856 90 K CB 0.297 32.771 32.500 -0.043 0.000 1.371 90 K HN -0.060 nan 8.250 nan 0.000 0.455 91 L N 0.660 121.787 121.223 -0.159 0.000 2.109 91 L HA 0.027 4.367 4.340 -0.001 0.000 0.207 91 L C 0.021 176.818 176.870 -0.122 0.000 1.086 91 L CA 0.494 55.220 54.840 -0.191 0.000 0.760 91 L CB -0.400 41.455 42.059 -0.340 0.000 0.910 91 L HN 0.191 nan 8.230 nan 0.000 0.437 92 R N -0.106 120.309 120.500 -0.142 0.000 3.158 92 R HA -0.142 4.198 4.340 -0.001 0.000 0.244 92 R C -0.694 175.630 176.300 0.040 0.000 0.900 92 R CA 0.004 56.010 56.100 -0.156 0.000 0.618 92 R CB -2.185 28.029 30.300 -0.142 0.000 1.061 92 R HN 0.044 nan 8.270 nan 0.000 0.471 93 V N 1.199 121.166 119.914 0.088 0.000 2.521 93 V HA -0.008 4.112 4.120 -0.001 0.000 0.286 93 V C 1.223 177.466 176.094 0.249 0.000 1.034 93 V CA -0.275 61.935 62.300 -0.151 0.000 1.045 93 V CB 1.106 32.731 31.823 -0.330 0.000 0.974 93 V HN 0.362 nan 8.190 nan 0.000 0.480 94 D N 6.621 127.147 120.400 0.210 0.000 2.525 94 D HA 0.002 4.642 4.640 -0.001 0.000 0.235 94 D C -1.577 174.883 176.300 0.266 0.000 1.137 94 D CA -1.014 53.156 54.000 0.283 0.000 0.868 94 D CB 1.767 42.730 40.800 0.271 0.000 1.180 94 D HN 0.283 nan 8.370 nan 0.000 0.465 95 P HA -0.156 nan 4.420 nan 0.000 0.220 95 P C 1.367 178.753 177.300 0.143 0.000 1.144 95 P CA 0.342 63.477 63.100 0.058 0.000 0.800 95 P CB 0.271 31.861 31.700 -0.183 0.000 0.772 96 V N -0.253 119.729 119.914 0.113 0.000 2.667 96 V HA -0.154 3.966 4.120 -0.001 0.000 0.252 96 V C 1.759 177.885 176.094 0.054 0.000 1.065 96 V CA 1.695 64.032 62.300 0.063 0.000 1.083 96 V CB -0.927 30.921 31.823 0.041 0.000 0.692 96 V HN 0.127 nan 8.190 nan 0.000 0.468 97 N N -0.096 118.652 118.700 0.081 0.000 2.309 97 N HA -0.129 4.611 4.740 -0.001 0.000 0.182 97 N C 1.672 177.127 175.510 -0.092 0.000 1.018 97 N CA 1.560 54.597 53.050 -0.022 0.000 0.876 97 N CB -0.332 38.122 38.487 -0.055 0.000 0.972 97 N HN 0.513 nan 8.380 nan 0.000 0.434 98 F N 1.973 121.881 119.950 -0.070 0.000 2.095 98 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 98 F C 2.525 178.284 175.800 -0.067 0.000 1.104 98 F CA 1.156 59.110 58.000 -0.077 0.000 1.232 98 F CB -0.349 38.576 39.000 -0.125 0.000 0.987 98 F HN -0.047 nan 8.300 nan 0.000 0.475 99 K N 0.548 121.012 120.400 0.107 0.000 2.074 99 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 99 K C 1.999 178.584 176.600 -0.024 0.000 1.048 99 K CA 1.405 57.707 56.287 0.024 0.000 0.926 99 K CB -0.350 32.140 32.500 -0.017 0.000 0.713 99 K HN 0.287 nan 8.250 nan 0.000 0.444 100 L N 0.394 121.545 121.223 -0.120 0.000 2.027 100 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 100 L C 2.514 179.390 176.870 0.010 0.000 1.074 100 L CA 0.517 55.211 54.840 -0.243 0.000 0.745 100 L CB -0.553 41.238 42.059 -0.446 0.000 0.898 100 L HN 0.221 nan 8.230 nan 0.000 0.433 101 L N -0.208 121.012 121.223 -0.004 0.000 2.012 101 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 101 L C 2.632 179.537 176.870 0.059 0.000 1.073 101 L CA 1.800 56.648 54.840 0.013 0.000 0.748 101 L CB -0.579 41.445 42.059 -0.058 0.000 0.891 101 L HN 0.097 nan 8.230 nan 0.000 0.431 102 S N -1.116 114.630 115.700 0.077 0.000 2.372 102 S HA -0.348 4.121 4.470 -0.001 0.000 0.227 102 S C 1.957 176.644 174.600 0.144 0.000 1.044 102 S CA 1.747 60.009 58.200 0.104 0.000 1.050 102 S CB -0.762 62.495 63.200 0.094 0.000 0.901 102 S HN 0.806 nan 8.310 nan 0.000 0.447 103 H N 0.386 119.505 119.070 0.081 0.000 2.321 103 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 103 H C 2.158 177.557 175.328 0.118 0.000 1.087 103 H CA 1.763 57.880 56.048 0.115 0.000 1.319 103 H CB -0.773 29.069 29.762 0.132 0.000 1.379 103 H HN 0.387 nan 8.280 nan 0.000 0.501 104 C N 0.104 119.412 119.300 0.014 0.000 2.435 104 C HA -0.049 4.410 4.460 -0.001 0.000 0.279 104 C C 2.719 177.659 174.990 -0.082 0.000 1.321 104 C CA 0.420 59.394 59.018 -0.074 0.000 1.752 104 C CB -1.039 26.726 27.740 0.042 0.000 1.959 104 C HN 0.541 nan 8.230 nan 0.000 0.500 105 L N -0.127 121.090 121.223 -0.010 0.000 2.109 105 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 105 L C 2.275 179.147 176.870 0.003 0.000 1.086 105 L CA 1.536 56.399 54.840 0.038 0.000 0.760 105 L CB -1.403 40.736 42.059 0.133 0.000 0.910 105 L HN 0.230 nan 8.230 nan 0.000 0.437 106 L N -1.306 119.914 121.223 -0.006 0.000 2.093 106 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 106 L C 2.384 179.109 176.870 -0.241 0.000 1.085 106 L CA 1.199 56.034 54.840 -0.008 0.000 0.755 106 L CB -0.352 41.770 42.059 0.105 0.000 0.904 106 L HN -0.013 nan 8.230 nan 0.000 0.435 107 V N -1.428 118.314 119.914 -0.287 0.000 2.548 107 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 107 V C 2.359 178.269 176.094 -0.307 0.000 1.055 107 V CA 1.957 64.054 62.300 -0.338 0.000 1.065 107 V CB -0.733 30.884 31.823 -0.343 0.000 0.681 107 V HN 0.478 nan 8.190 nan 0.000 0.462 108 T N 0.417 114.835 114.554 -0.226 0.000 2.701 108 T HA -0.119 4.231 4.350 -0.001 0.000 0.263 108 T C 1.904 176.450 174.700 -0.257 0.000 1.040 108 T CA 1.269 63.258 62.100 -0.184 0.000 1.147 108 T CB -0.292 68.488 68.868 -0.148 0.000 0.865 108 T HN 0.153 nan 8.240 nan 0.000 0.426 109 L N 1.359 122.414 121.223 -0.280 0.000 2.042 109 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 109 L C 2.799 179.353 176.870 -0.526 0.000 1.076 109 L CA 1.650 56.312 54.840 -0.297 0.000 0.749 109 L CB -1.380 40.634 42.059 -0.075 0.000 0.893 109 L HN 0.257 nan 8.230 nan 0.000 0.432 110 A N -0.947 121.320 122.820 -0.922 0.000 1.908 110 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 110 A C 2.377 179.600 177.584 -0.601 0.000 1.181 110 A CA 1.850 53.107 52.037 -1.300 0.000 0.627 110 A CB -0.820 17.375 19.000 -1.341 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.445 111 A N -2.250 120.287 122.820 -0.472 0.000 2.119 111 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 111 A C 1.913 179.164 177.584 -0.554 0.000 1.152 111 A CA 1.104 52.886 52.037 -0.425 0.000 0.708 111 A CB -0.569 18.198 19.000 -0.387 0.000 0.805 111 A HN 0.682 nan 8.150 nan 0.000 0.460 112 H N -0.969 117.852 119.070 -0.415 0.000 2.516 112 H HA 0.251 4.806 4.556 -0.001 0.000 0.284 112 H C -0.088 175.092 175.328 -0.247 0.000 0.999 112 H CA 0.596 56.399 56.048 -0.407 0.000 1.303 112 H CB 0.309 29.577 29.762 -0.824 0.000 1.452 112 H HN 0.346 nan 8.280 nan 0.000 0.530 113 L N 2.811 123.958 121.223 -0.126 0.000 2.599 113 L HA 0.249 4.588 4.340 -0.001 0.000 0.241 113 L C -1.798 175.065 176.870 -0.012 0.000 1.207 113 L CA -1.584 53.235 54.840 -0.034 0.000 0.987 113 L CB 1.187 43.263 42.059 0.029 0.000 1.318 113 L HN -0.095 nan 8.230 nan 0.000 0.458 114 P HA -0.246 nan 4.420 nan 0.000 0.216 114 P C 1.497 178.824 177.300 0.045 0.000 1.153 114 P CA 1.738 64.831 63.100 -0.012 0.000 0.858 114 P CB 0.484 32.161 31.700 -0.039 0.000 0.789 115 A N 0.020 122.861 122.820 0.035 0.000 1.897 115 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 115 A C 2.091 179.714 177.584 0.065 0.000 1.181 115 A CA 1.604 53.666 52.037 0.041 0.000 0.620 115 A CB -1.018 17.996 19.000 0.023 0.000 0.821 115 A HN 0.116 nan 8.150 nan 0.000 0.443 116 E N -1.228 119.025 120.200 0.088 0.000 2.299 116 E HA 0.075 4.425 4.350 -0.001 0.000 0.193 116 E C 0.302 176.981 176.600 0.133 0.000 0.998 116 E CA 0.064 56.522 56.400 0.097 0.000 0.851 116 E CB -0.208 29.552 29.700 0.100 0.000 0.795 116 E HN 0.515 nan 8.360 nan 0.000 0.492 117 F N 2.684 122.638 119.950 0.007 0.000 2.662 117 F HA 0.069 4.596 4.527 -0.001 0.000 0.365 117 F C 0.449 176.277 175.800 0.046 0.000 1.222 117 F CA -0.264 57.745 58.000 0.014 0.000 1.315 117 F CB -0.639 38.344 39.000 -0.029 0.000 1.711 117 F HN -0.178 nan 8.300 nan 0.000 0.651 118 T N 0.348 114.843 114.554 -0.098 0.000 2.824 118 T HA 0.323 4.673 4.350 -0.001 0.000 0.277 118 T C -1.526 173.086 174.700 -0.146 0.000 0.975 118 T CA -1.785 60.275 62.100 -0.067 0.000 0.966 118 T CB 1.349 70.199 68.868 -0.030 0.000 1.054 118 T HN 0.022 nan 8.240 nan 0.000 0.533 119 P HA -0.149 nan 4.420 nan 0.000 0.216 119 P C 1.692 178.915 177.300 -0.129 0.000 1.157 119 P CA 2.001 65.043 63.100 -0.097 0.000 0.880 119 P CB -0.385 31.278 31.700 -0.062 0.000 0.791 120 A N -0.856 121.908 122.820 -0.094 0.000 1.845 120 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 120 A C 2.387 179.922 177.584 -0.081 0.000 1.195 120 A CA 2.065 54.056 52.037 -0.076 0.000 0.616 120 A CB -1.688 17.282 19.000 -0.049 0.000 0.832 120 A HN 0.028 nan 8.150 nan 0.000 0.443 121 V N -0.138 119.714 119.914 -0.105 0.000 2.332 121 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 121 V C 2.434 178.448 176.094 -0.132 0.000 1.055 121 V CA 2.450 64.692 62.300 -0.096 0.000 1.038 121 V CB -1.102 30.674 31.823 -0.077 0.000 0.651 121 V HN 0.856 nan 8.190 nan 0.000 0.450 122 H N 0.086 118.859 119.070 -0.495 0.000 2.290 122 H HA -0.216 4.339 4.556 -0.001 0.000 0.298 122 H C 2.273 177.495 175.328 -0.177 0.000 1.087 122 H CA 1.587 57.282 56.048 -0.588 0.000 1.291 122 H CB 0.033 29.304 29.762 -0.818 0.000 1.369 122 H HN 0.421 nan 8.280 nan 0.000 0.492 123 A N 0.245 123.043 122.820 -0.037 0.000 1.865 123 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 123 A C 2.618 180.225 177.584 0.039 0.000 1.191 123 A CA 2.053 54.067 52.037 -0.039 0.000 0.623 123 A CB -0.946 18.008 19.000 -0.077 0.000 0.826 123 A HN 0.533 nan 8.150 nan 0.000 0.444 124 S N -0.171 115.549 115.700 0.034 0.000 2.368 124 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 124 S C 1.861 176.543 174.600 0.137 0.000 1.030 124 S CA 1.471 59.709 58.200 0.063 0.000 0.999 124 S CB -0.500 62.716 63.200 0.027 0.000 0.844 124 S HN 0.469 nan 8.310 nan 0.000 0.459 125 L N 1.171 122.490 121.223 0.160 0.000 2.017 125 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 125 L C 2.447 179.487 176.870 0.283 0.000 1.073 125 L CA 1.621 56.620 54.840 0.265 0.000 0.745 125 L CB -0.562 41.672 42.059 0.291 0.000 0.894 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 D N -0.050 120.491 120.400 0.236 0.000 2.104 126 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 126 D C 2.166 178.545 176.300 0.132 0.000 0.994 126 D CA 1.405 55.524 54.000 0.199 0.000 0.830 126 D CB 0.139 41.068 40.800 0.214 0.000 0.959 126 D HN 0.113 nan 8.370 nan 0.000 0.452 127 K N -0.702 119.772 120.400 0.123 0.000 2.032 127 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 127 K C 2.167 178.834 176.600 0.112 0.000 1.048 127 K CA 1.047 57.388 56.287 0.089 0.000 0.927 127 K CB -0.471 32.078 32.500 0.083 0.000 0.712 127 K HN 0.209 nan 8.250 nan 0.000 0.441 128 F N 2.196 122.156 119.950 0.016 0.000 2.095 128 F HA -0.206 4.320 4.527 -0.000 0.000 0.298 128 F C 1.857 177.649 175.800 -0.013 0.000 1.104 128 F CA 1.392 59.387 58.000 -0.008 0.000 1.232 128 F CB -0.295 38.697 39.000 -0.014 0.000 0.987 128 F HN -0.091 nan 8.300 nan 0.000 0.475 129 L N -0.258 120.901 121.223 -0.106 0.000 2.083 129 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 129 L C 2.812 179.583 176.870 -0.166 0.000 1.083 129 L CA 1.104 55.843 54.840 -0.168 0.000 0.752 129 L CB -1.244 40.836 42.059 0.035 0.000 0.899 129 L HN 0.268 nan 8.230 nan 0.000 0.433 130 A N -0.534 122.232 122.820 -0.091 0.000 1.883 130 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 130 A C 2.518 180.011 177.584 -0.152 0.000 1.186 130 A CA 2.292 54.276 52.037 -0.087 0.000 0.624 130 A CB -0.691 18.287 19.000 -0.037 0.000 0.822 130 A HN 0.374 nan 8.150 nan 0.000 0.444 131 S N -0.603 114.990 115.700 -0.179 0.000 2.368 131 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 131 S C 1.923 176.349 174.600 -0.290 0.000 1.030 131 S CA 1.402 59.483 58.200 -0.199 0.000 0.999 131 S CB -0.459 62.653 63.200 -0.147 0.000 0.844 131 S HN 0.357 nan 8.310 nan 0.000 0.459 132 V N 1.896 121.543 119.914 -0.446 0.000 2.295 132 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 132 V C 2.382 178.287 176.094 -0.315 0.000 1.049 132 V CA 2.016 64.055 62.300 -0.436 0.000 1.024 132 V CB -1.046 30.418 31.823 -0.600 0.000 0.648 132 V HN 0.442 nan 8.190 nan 0.000 0.447 133 S N -0.106 115.427 115.700 -0.277 0.000 2.382 133 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 133 S C 2.039 176.351 174.600 -0.479 0.000 1.027 133 S CA 1.889 59.882 58.200 -0.345 0.000 0.991 133 S CB -0.558 62.533 63.200 -0.182 0.000 0.823 133 S HN 0.691 nan 8.310 nan 0.000 0.469 134 T N 2.420 116.778 114.554 -0.327 0.000 2.708 134 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 134 T C 1.989 176.514 174.700 -0.291 0.000 1.037 134 T CA 1.356 63.282 62.100 -0.290 0.000 1.146 134 T CB -0.532 68.221 68.868 -0.191 0.000 0.865 134 T HN 0.217 nan 8.240 nan 0.000 0.435 135 V N 1.670 121.430 119.914 -0.255 0.000 2.261 135 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 135 V C 2.446 178.390 176.094 -0.250 0.000 1.047 135 V CA 1.524 63.700 62.300 -0.207 0.000 1.015 135 V CB -0.733 30.992 31.823 -0.163 0.000 0.642 135 V HN 0.447 nan 8.190 nan 0.000 0.446 136 L N -0.534 120.481 121.223 -0.347 0.000 2.450 136 L HA -0.117 4.222 4.340 -0.001 0.000 0.224 136 L C 2.254 178.868 176.870 -0.428 0.000 1.149 136 L CA 1.372 55.980 54.840 -0.386 0.000 0.816 136 L CB -0.560 41.218 42.059 -0.468 0.000 0.932 136 L HN 0.344 nan 8.230 nan 0.000 0.449 137 T N -1.918 112.283 114.554 -0.588 0.000 2.990 137 T HA -0.018 4.332 4.350 -0.001 0.000 0.249 137 T C 1.963 176.427 174.700 -0.393 0.000 1.039 137 T CA 0.817 62.428 62.100 -0.814 0.000 1.036 137 T CB 0.211 68.477 68.868 -1.003 0.000 0.994 137 T HN 0.469 nan 8.240 nan 0.000 0.489 138 S N 1.648 117.214 115.700 -0.224 0.000 2.419 138 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 138 S C 1.490 176.090 174.600 -0.001 0.000 1.019 138 S CA 0.963 59.099 58.200 -0.106 0.000 0.982 138 S CB -0.395 62.751 63.200 -0.091 0.000 0.789 138 S HN 0.449 nan 8.310 nan 0.000 0.490 139 K N -0.320 120.115 120.400 0.059 0.000 2.446 139 K HA 0.240 4.560 4.320 -0.001 0.000 0.203 139 K C 0.463 177.179 176.600 0.194 0.000 1.027 139 K CA -0.254 56.096 56.287 0.106 0.000 1.166 139 K CB -0.050 32.488 32.500 0.062 0.000 0.869 139 K HN 0.250 nan 8.250 nan 0.000 0.504 140 Y N 1.947 122.218 120.300 -0.048 0.000 2.165 140 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 140 Y C 1.185 177.100 175.900 0.025 0.000 1.155 140 Y CA 0.958 59.046 58.100 -0.021 0.000 1.164 140 Y CB -0.010 38.427 38.460 -0.037 0.000 0.978 140 Y HN 0.170 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535