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 2xr8_1_R DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.841 175.800 0.068 0.000 0.967 9 F CA 0.000 58.024 58.000 0.040 0.000 1.383 9 F CB 0.000 39.005 39.000 0.008 0.000 1.145 10 K N 1.195 121.679 120.400 0.139 0.000 2.171 10 K HA 0.323 4.643 4.320 0.001 0.000 0.274 10 K C 0.362 177.022 176.600 0.099 0.000 1.110 10 K CA 0.257 56.663 56.287 0.199 0.000 0.952 10 K CB 0.141 32.700 32.500 0.098 0.000 1.309 10 K HN 0.633 nan 8.250 nan 0.000 0.414 11 T N -1.253 113.269 114.554 -0.054 0.000 3.134 11 T HA 0.102 4.452 4.350 0.001 0.000 0.260 11 T C 0.897 175.363 174.700 -0.390 0.000 1.027 11 T CA -0.370 61.614 62.100 -0.193 0.000 0.913 11 T CB -0.257 68.460 68.868 -0.252 0.000 1.046 11 T HN 0.280 nan 8.240 nan 0.000 0.553 12 F N 2.020 121.786 119.950 -0.306 0.000 2.667 12 F HA 0.080 4.608 4.527 0.001 0.000 0.295 12 F C 2.129 177.845 175.800 -0.141 0.000 1.185 12 F CA 0.454 58.234 58.000 -0.365 0.000 1.479 12 F CB -0.439 38.509 39.000 -0.087 0.000 1.116 12 F HN 0.328 nan 8.300 nan 0.000 0.606 13 E N -0.939 119.276 120.200 0.025 0.000 2.204 13 E HA -0.140 4.210 4.350 0.001 0.000 0.194 13 E C -0.334 176.407 176.600 0.236 0.000 0.989 13 E CA 0.479 56.957 56.400 0.130 0.000 0.824 13 E CB 0.139 29.883 29.700 0.073 0.000 0.756 13 E HN 0.315 nan 8.360 nan 0.000 0.477 14 W N -1.024 120.298 121.300 0.035 0.000 3.078 14 W HA -0.168 4.492 4.660 0.000 0.000 0.457 14 W C -2.170 174.357 176.519 0.014 0.000 1.814 14 W CA -0.506 56.846 57.345 0.012 0.000 0.459 14 W CB -1.207 28.269 29.460 0.026 0.000 2.859 14 W HN 0.104 nan 8.180 nan 0.000 0.416 15 P HA -0.084 nan 4.420 nan 0.000 0.231 15 P C 0.046 177.421 177.300 0.126 0.000 1.048 15 P CA 0.843 64.038 63.100 0.157 0.000 0.925 15 P CB -0.048 31.750 31.700 0.162 0.000 0.852 16 S N 3.737 119.493 115.700 0.093 0.000 2.589 16 S HA -0.046 4.424 4.470 0.001 0.000 0.306 16 S C 0.752 175.392 174.600 0.067 0.000 1.221 16 S CA -0.125 58.123 58.200 0.079 0.000 1.159 16 S CB -0.244 62.994 63.200 0.063 0.000 0.990 16 S HN 0.311 nan 8.310 nan 0.000 0.514 17 K N 3.576 124.016 120.400 0.068 0.000 2.402 17 K HA 0.121 4.441 4.320 0.001 0.000 0.279 17 K C 0.529 177.157 176.600 0.048 0.000 1.082 17 K CA -0.332 55.988 56.287 0.055 0.000 1.080 17 K CB 0.022 32.553 32.500 0.052 0.000 0.899 17 K HN 0.653 nan 8.250 nan 0.000 0.469 18 A N 3.792 126.636 122.820 0.040 0.000 2.507 18 A HA 0.297 4.618 4.320 0.001 0.000 0.235 18 A C 0.199 177.798 177.584 0.025 0.000 1.070 18 A CA 0.242 52.298 52.037 0.031 0.000 0.768 18 A CB 0.232 19.247 19.000 0.026 0.000 1.011 18 A HN 0.914 nan 8.150 nan 0.000 0.502 19 A N 1.550 124.377 122.820 0.013 0.000 2.425 19 A HA 0.527 4.848 4.320 0.001 0.000 0.242 19 A C 1.082 178.661 177.584 -0.008 0.000 1.077 19 A CA 0.196 52.232 52.037 -0.001 0.000 0.781 19 A CB -0.392 18.584 19.000 -0.040 0.000 1.020 19 A HN 1.931 nan 8.150 nan 0.000 0.494 20 G N -0.442 108.354 108.800 -0.007 0.000 2.690 20 G HA2 0.310 4.271 3.960 0.001 0.000 0.239 20 G HA3 0.310 4.271 3.960 0.001 0.000 0.239 20 G C 0.875 175.764 174.900 -0.018 0.000 1.233 20 G CA -0.314 44.783 45.100 -0.005 0.000 0.847 20 G HN 0.724 nan 8.290 nan 0.000 0.588 21 L N 0.017 121.235 121.223 -0.008 0.000 2.046 21 L HA -0.102 4.239 4.340 0.001 0.000 0.208 21 L C 2.896 179.755 176.870 -0.018 0.000 1.077 21 L CA 1.503 56.338 54.840 -0.009 0.000 0.747 21 L CB -0.380 41.680 42.059 0.002 0.000 0.896 21 L HN 0.684 nan 8.230 nan 0.000 0.432 22 E N -0.007 120.184 120.200 -0.014 0.000 2.051 22 E HA -0.261 4.089 4.350 0.001 0.000 0.192 22 E C 2.119 178.697 176.600 -0.037 0.000 0.991 22 E CA 1.214 57.605 56.400 -0.015 0.000 0.799 22 E CB -0.164 29.534 29.700 -0.004 0.000 0.748 22 E HN 0.250 nan 8.360 nan 0.000 0.449 23 L N 1.311 122.496 121.223 -0.062 0.000 2.056 23 L HA -0.220 4.121 4.340 0.001 0.000 0.207 23 L C 2.451 179.207 176.870 -0.191 0.000 1.078 23 L CA 1.782 56.539 54.840 -0.139 0.000 0.749 23 L CB -0.446 41.507 42.059 -0.177 0.000 0.901 23 L HN 0.015 nan 8.230 nan 0.000 0.433 24 Q N 0.100 119.819 119.800 -0.135 0.000 2.077 24 Q HA -0.293 4.047 4.340 0.001 0.000 0.206 24 Q C 2.196 178.118 176.000 -0.129 0.000 0.989 24 Q CA 2.477 58.205 55.803 -0.125 0.000 0.853 24 Q CB -0.654 28.046 28.738 -0.063 0.000 0.907 24 Q HN 0.682 nan 8.270 nan 0.000 0.418 25 N N -0.638 118.011 118.700 -0.085 0.000 2.188 25 N HA -0.171 4.570 4.740 0.001 0.000 0.184 25 N C 1.482 176.938 175.510 -0.089 0.000 1.018 25 N CA 1.288 54.298 53.050 -0.067 0.000 0.858 25 N CB 0.028 38.503 38.487 -0.019 0.000 0.989 25 N HN 0.414 nan 8.380 nan 0.000 0.426 26 E N 0.410 120.566 120.200 -0.074 0.000 2.051 26 E HA -0.143 4.208 4.350 0.001 0.000 0.192 26 E C 2.061 178.570 176.600 -0.152 0.000 0.991 26 E CA 0.979 57.378 56.400 -0.002 0.000 0.799 26 E CB 0.020 29.799 29.700 0.132 0.000 0.748 26 E HN 0.417 nan 8.360 nan 0.000 0.449 27 I N 0.997 121.323 120.570 -0.408 0.000 2.439 27 I HA -0.201 3.969 4.170 0.001 0.000 0.251 27 I C 2.197 178.018 176.117 -0.493 0.000 1.139 27 I CA 0.908 61.805 61.300 -0.673 0.000 1.438 27 I CB -0.081 37.467 38.000 -0.753 0.000 1.085 27 I HN 0.079 nan 8.210 nan 0.000 0.427 28 E N 0.363 120.339 120.200 -0.374 0.000 2.051 28 E HA -0.241 4.109 4.350 0.001 0.000 0.192 28 E C 2.208 178.309 176.600 -0.832 0.000 0.991 28 E CA 0.983 57.064 56.400 -0.531 0.000 0.799 28 E CB -0.031 29.408 29.700 -0.435 0.000 0.748 28 E HN 0.425 nan 8.360 nan 0.000 0.449 29 Q N -0.038 119.501 119.800 -0.435 0.000 2.124 29 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 29 Q C 2.035 178.004 176.000 -0.052 0.000 0.977 29 Q CA 0.973 56.666 55.803 -0.183 0.000 0.850 29 Q CB -0.438 28.300 28.738 0.000 0.000 0.901 29 Q HN 0.296 nan 8.270 nan 0.000 0.429 30 F N 0.628 120.456 119.950 -0.204 0.000 2.069 30 F HA -0.288 4.239 4.527 0.000 0.000 0.298 30 F C 1.873 177.642 175.800 -0.052 0.000 1.113 30 F CA 1.425 59.340 58.000 -0.141 0.000 1.214 30 F CB -0.446 38.356 39.000 -0.330 0.000 0.978 30 F HN 0.006 nan 8.300 nan 0.000 0.474 31 Y N -0.741 119.459 120.300 -0.167 0.000 2.333 31 Y HA -0.206 4.344 4.550 0.001 0.000 0.290 31 Y C 2.268 178.166 175.900 -0.004 0.000 1.144 31 Y CA 0.871 58.876 58.100 -0.159 0.000 1.228 31 Y CB -1.263 37.175 38.460 -0.036 0.000 0.985 31 Y HN 0.172 nan 8.280 nan 0.000 0.542 32 Y N -0.561 119.777 120.300 0.063 0.000 2.243 32 Y HA -0.072 4.479 4.550 0.000 0.000 0.293 32 Y C 2.322 178.188 175.900 -0.057 0.000 1.124 32 Y CA 0.553 58.661 58.100 0.014 0.000 1.159 32 Y CB -0.626 37.853 38.460 0.033 0.000 1.008 32 Y HN -0.015 nan 8.280 nan 0.000 0.527 33 R N 0.410 120.957 120.500 0.078 0.000 2.148 33 R HA -0.114 4.227 4.340 0.001 0.000 0.223 33 R C 2.040 178.276 176.300 -0.106 0.000 1.088 33 R CA 0.791 56.881 56.100 -0.017 0.000 0.985 33 R CB -0.375 29.925 30.300 -0.000 0.000 0.880 33 R HN 0.491 nan 8.270 nan 0.000 0.451 34 E N 0.991 121.071 120.200 -0.202 0.000 2.028 34 E HA -0.120 4.230 4.350 0.001 0.000 0.191 34 E C 1.881 178.386 176.600 -0.158 0.000 0.988 34 E CA 1.085 57.376 56.400 -0.183 0.000 0.799 34 E CB 0.041 29.557 29.700 -0.306 0.000 0.755 34 E HN 0.224 nan 8.360 nan 0.000 0.447 35 A N 1.211 123.932 122.820 -0.164 0.000 1.940 35 A HA -0.271 4.050 4.320 0.001 0.000 0.219 35 A C 2.127 179.551 177.584 -0.267 0.000 1.176 35 A CA 1.841 53.720 52.037 -0.265 0.000 0.631 35 A CB -0.676 18.284 19.000 -0.067 0.000 0.814 35 A HN 0.393 nan 8.150 nan 0.000 0.446 36 Q N -0.585 119.078 119.800 -0.227 0.000 2.084 36 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 36 Q C 2.051 177.771 176.000 -0.466 0.000 0.978 36 Q CA 1.474 57.039 55.803 -0.396 0.000 0.844 36 Q CB -0.217 28.365 28.738 -0.260 0.000 0.898 36 Q HN 0.726 nan 8.270 nan 0.000 0.426 37 L N 0.162 121.232 121.223 -0.254 0.000 2.046 37 L HA -0.219 4.121 4.340 0.001 0.000 0.208 37 L C 2.345 179.038 176.870 -0.296 0.000 1.077 37 L CA 0.882 55.614 54.840 -0.181 0.000 0.747 37 L CB -0.304 41.740 42.059 -0.026 0.000 0.896 37 L HN 0.299 nan 8.230 nan 0.000 0.432 38 L N -0.825 120.159 121.223 -0.398 0.000 2.109 38 L HA -0.161 4.180 4.340 0.001 0.000 0.207 38 L C 2.174 178.885 176.870 -0.264 0.000 1.086 38 L CA 0.820 55.376 54.840 -0.473 0.000 0.760 38 L CB -0.475 41.163 42.059 -0.702 0.000 0.910 38 L HN 0.239 nan 8.230 nan 0.000 0.437 39 D N -0.629 119.653 120.400 -0.197 0.000 2.144 39 D HA -0.166 4.474 4.640 0.001 0.000 0.199 39 D C 1.729 178.047 176.300 0.029 0.000 0.984 39 D CA 1.384 55.358 54.000 -0.043 0.000 0.834 39 D CB -0.147 40.621 40.800 -0.052 0.000 0.955 39 D HN 0.516 nan 8.370 nan 0.000 0.465 40 H N -0.270 118.729 119.070 -0.118 0.000 2.539 40 H HA 0.290 4.846 4.556 0.001 0.000 0.269 40 H C 0.166 175.373 175.328 -0.201 0.000 0.980 40 H CA -0.257 55.720 56.048 -0.119 0.000 1.152 40 H CB 0.414 30.123 29.762 -0.089 0.000 1.407 40 H HN -0.076 nan 8.280 nan 0.000 0.564 41 R N -0.338 119.997 120.500 -0.275 0.000 3.776 41 R HA -0.144 4.196 4.340 0.001 0.000 0.312 41 R C -0.207 175.670 176.300 -0.705 0.000 1.181 41 R CA 0.305 55.991 56.100 -0.691 0.000 0.836 41 R CB -1.908 28.247 30.300 -0.242 0.000 1.324 41 R HN 0.295 nan 8.270 nan 0.000 0.501 42 A N 0.539 123.091 122.820 -0.446 0.000 3.004 42 A HA 0.337 4.657 4.320 0.001 0.000 0.286 42 A C 0.693 178.185 177.584 -0.152 0.000 1.632 42 A CA -0.319 51.596 52.037 -0.204 0.000 1.339 42 A CB -0.390 18.573 19.000 -0.060 0.000 1.136 42 A HN 0.423 nan 8.150 nan 0.000 0.577 43 Y N 0.469 120.805 120.300 0.059 0.000 2.286 43 Y HA -0.120 4.430 4.550 0.001 0.000 0.293 43 Y C 2.151 178.133 175.900 0.136 0.000 1.124 43 Y CA 1.392 59.533 58.100 0.069 0.000 1.178 43 Y CB 0.058 38.514 38.460 -0.006 0.000 1.010 43 Y HN 0.598 nan 8.280 nan 0.000 0.536 44 E N 0.667 121.010 120.200 0.239 0.000 2.058 44 E HA -0.232 4.118 4.350 0.001 0.000 0.194 44 E C 2.355 179.085 176.600 0.217 0.000 0.997 44 E CA 1.434 57.959 56.400 0.208 0.000 0.801 44 E CB -0.415 29.369 29.700 0.141 0.000 0.746 44 E HN 0.435 nan 8.360 nan 0.000 0.450 45 A N 0.037 122.955 122.820 0.163 0.000 1.933 45 A HA -0.189 4.131 4.320 0.001 0.000 0.218 45 A C 2.019 179.696 177.584 0.155 0.000 1.175 45 A CA 1.445 53.560 52.037 0.129 0.000 0.628 45 A CB -1.020 18.034 19.000 0.090 0.000 0.814 45 A HN 0.520 nan 8.150 nan 0.000 0.444 46 W N -0.507 120.800 121.300 0.012 0.000 2.381 46 W HA -0.147 4.514 4.660 0.000 0.000 0.301 46 W C 1.763 178.310 176.519 0.046 0.000 1.205 46 W CA 1.622 58.959 57.345 -0.013 0.000 1.285 46 W CB -0.537 28.878 29.460 -0.075 0.000 1.133 46 W HN 0.339 nan 8.180 nan 0.000 0.521 47 F N 1.351 121.256 119.950 -0.075 0.000 2.202 47 F HA -0.129 4.398 4.527 0.000 0.000 0.301 47 F C 2.200 177.896 175.800 -0.174 0.000 1.082 47 F CA 2.100 59.958 58.000 -0.236 0.000 1.313 47 F CB -0.867 38.100 39.000 -0.055 0.000 1.024 47 F HN -0.077 nan 8.300 nan 0.000 0.495 48 A N -0.125 122.635 122.820 -0.099 0.000 2.172 48 A HA -0.037 4.283 4.320 0.001 0.000 0.216 48 A C 2.091 179.568 177.584 -0.178 0.000 1.154 48 A CA 1.188 53.149 52.037 -0.127 0.000 0.701 48 A CB -0.997 18.004 19.000 0.001 0.000 0.789 48 A HN 0.485 nan 8.150 nan 0.000 0.465 49 L N -0.641 120.443 121.223 -0.232 0.000 2.418 49 L HA 0.139 4.480 4.340 0.001 0.000 0.218 49 L C 0.173 176.911 176.870 -0.219 0.000 1.125 49 L CA -0.091 54.657 54.840 -0.153 0.000 0.835 49 L CB -0.343 41.657 42.059 -0.098 0.000 0.953 49 L HN 0.249 nan 8.230 nan 0.000 0.454 50 L N 0.451 121.430 121.223 -0.406 0.000 2.331 50 L HA 0.187 4.527 4.340 0.001 0.000 0.278 50 L C -0.066 176.655 176.870 -0.249 0.000 1.106 50 L CA -0.395 54.239 54.840 -0.343 0.000 0.824 50 L CB 0.531 42.298 42.059 -0.487 0.000 1.142 50 L HN -0.019 nan 8.230 nan 0.000 0.443 51 D N 2.314 122.613 120.400 -0.169 0.000 2.339 51 D HA 0.054 4.694 4.640 0.001 0.000 0.245 51 D C 0.909 177.042 176.300 -0.279 0.000 1.115 51 D CA -0.164 53.713 54.000 -0.204 0.000 0.917 51 D CB 1.349 42.063 40.800 -0.143 0.000 1.192 51 D HN 0.417 nan 8.370 nan 0.000 0.428 52 K N 0.481 120.624 120.400 -0.429 0.000 2.360 52 K HA -0.126 4.194 4.320 0.001 0.000 0.201 52 K C 0.696 177.144 176.600 -0.252 0.000 1.046 52 K CA 0.921 56.871 56.287 -0.562 0.000 0.945 52 K CB 0.124 32.346 32.500 -0.463 0.000 0.750 52 K HN 0.423 nan 8.250 nan 0.000 0.464 53 D N 0.541 120.820 120.400 -0.202 0.000 2.463 53 D HA 0.006 4.647 4.640 0.001 0.000 0.224 53 D C 0.247 176.377 176.300 -0.283 0.000 1.174 53 D CA -0.473 53.399 54.000 -0.214 0.000 0.829 53 D CB -0.442 40.247 40.800 -0.184 0.000 0.993 53 D HN 0.014 nan 8.370 nan 0.000 0.497 54 I N 2.063 122.546 120.570 -0.145 0.000 2.741 54 I HA -0.083 4.087 4.170 0.001 0.000 0.288 54 I C -0.518 175.563 176.117 -0.060 0.000 1.192 54 I CA 0.488 61.761 61.300 -0.046 0.000 1.426 54 I CB 0.184 38.230 38.000 0.075 0.000 1.367 54 I HN 0.030 nan 8.210 nan 0.000 0.563 55 H N 7.732 126.897 119.070 0.158 0.000 2.673 55 H HA 0.192 4.748 4.556 0.001 0.000 0.293 55 H C -1.363 174.128 175.328 0.272 0.000 1.065 55 H CA -0.389 55.771 56.048 0.186 0.000 1.236 55 H CB 0.537 30.360 29.762 0.101 0.000 1.389 55 H HN 0.569 nan 8.280 nan 0.000 0.481 56 Y N 4.617 125.117 120.300 0.334 0.000 2.454 56 Y HA 0.244 4.794 4.550 0.001 0.000 0.345 56 Y C -1.319 174.822 175.900 0.401 0.000 0.970 56 Y CA -0.860 57.426 58.100 0.309 0.000 1.204 56 Y CB 0.203 38.823 38.460 0.266 0.000 1.122 56 Y HN 0.418 nan 8.280 nan 0.000 0.514 57 F N 7.972 127.963 119.950 0.068 0.000 2.518 57 F HA 0.555 5.082 4.527 0.000 0.000 0.323 57 F C -1.346 174.492 175.800 0.065 0.000 1.129 57 F CA -1.520 56.553 58.000 0.122 0.000 0.920 57 F CB 1.540 40.591 39.000 0.084 0.000 1.160 57 F HN 0.442 nan 8.300 nan 0.000 0.440 58 M N 10.226 129.599 119.600 -0.378 0.000 2.031 58 M HA 0.415 4.896 4.480 0.001 0.000 0.273 58 M C -2.946 173.060 176.300 -0.490 0.000 0.904 58 M CA -1.872 53.214 55.300 -0.357 0.000 0.963 58 M CB 1.507 34.155 32.600 0.081 0.000 1.707 58 M HN 0.276 nan 8.290 nan 0.000 0.427 59 P HA 0.206 nan 4.420 nan 0.000 0.274 59 P C -0.895 176.339 177.300 -0.109 0.000 1.237 59 P CA -0.287 62.560 63.100 -0.421 0.000 0.793 59 P CB 0.814 32.377 31.700 -0.228 0.000 0.977 60 L N 1.077 122.198 121.223 -0.169 0.000 2.417 60 L HA 0.370 4.711 4.340 0.001 0.000 0.268 60 L C 1.267 178.129 176.870 -0.013 0.000 1.158 60 L CA -0.122 54.618 54.840 -0.167 0.000 0.819 60 L CB -0.043 41.885 42.059 -0.219 0.000 1.112 60 L HN 0.371 nan 8.230 nan 0.000 0.458 61 R N 0.580 121.069 120.500 -0.018 0.000 2.562 61 R HA 0.571 4.911 4.340 0.001 0.000 0.298 61 R C -0.779 175.444 176.300 -0.129 0.000 0.961 61 R CA -0.380 55.606 56.100 -0.190 0.000 0.881 61 R CB 1.887 32.046 30.300 -0.235 0.000 1.159 61 R HN 0.837 nan 8.270 nan 0.000 0.450 62 T N -0.254 114.199 114.554 -0.168 0.000 2.916 62 T HA 0.431 4.782 4.350 0.001 0.000 0.292 62 T C -0.526 174.116 174.700 -0.098 0.000 1.064 62 T CA -1.126 60.916 62.100 -0.097 0.000 1.011 62 T CB 1.384 70.212 68.868 -0.067 0.000 1.152 62 T HN 0.403 nan 8.240 nan 0.000 0.510 63 N N 2.393 121.056 118.700 -0.061 0.000 2.406 63 N HA 0.351 5.092 4.740 0.001 0.000 0.251 63 N C -0.457 175.030 175.510 -0.038 0.000 1.069 63 N CA -0.510 52.510 53.050 -0.050 0.000 0.947 63 N CB 0.740 39.206 38.487 -0.035 0.000 1.111 63 N HN 0.413 nan 8.380 nan 0.000 0.497 64 R N 1.419 121.896 120.500 -0.038 0.000 2.795 64 R HA 0.468 4.809 4.340 0.001 0.000 0.275 64 R C 0.302 176.593 176.300 -0.014 0.000 0.981 64 R CA -0.827 55.260 56.100 -0.022 0.000 0.917 64 R CB 1.362 31.650 30.300 -0.020 0.000 1.202 64 R HN 0.368 nan 8.270 nan 0.000 0.469 65 M N 1.934 121.531 119.600 -0.006 0.000 2.226 65 M HA 0.150 4.630 4.480 0.001 0.000 0.324 65 M C 1.986 178.290 176.300 0.007 0.000 1.112 65 M CA 0.051 55.350 55.300 -0.000 0.000 1.176 65 M CB 0.067 32.668 32.600 0.002 0.000 1.430 65 M HN 0.589 nan 8.290 nan 0.000 0.462 66 I N 1.419 121.996 120.570 0.011 0.000 2.185 66 I HA -0.380 3.791 4.170 0.001 0.000 0.246 66 I C 2.376 178.510 176.117 0.028 0.000 1.088 66 I CA 1.784 63.097 61.300 0.022 0.000 1.347 66 I CB -0.424 37.591 38.000 0.025 0.000 1.041 66 I HN 0.708 nan 8.210 nan 0.000 0.415 67 R N 1.187 121.700 120.500 0.022 0.000 2.237 67 R HA -0.098 4.242 4.340 0.001 0.000 0.219 67 R C 1.079 177.391 176.300 0.020 0.000 1.080 67 R CA 1.315 57.429 56.100 0.022 0.000 0.995 67 R CB -0.356 29.954 30.300 0.017 0.000 0.875 67 R HN 0.419 nan 8.270 nan 0.000 0.462 68 E N 0.207 120.418 120.200 0.017 0.000 2.624 68 E HA 0.121 4.472 4.350 0.001 0.000 0.210 68 E C 1.065 177.676 176.600 0.019 0.000 0.997 68 E CA 0.003 56.413 56.400 0.016 0.000 0.999 68 E CB 1.158 30.864 29.700 0.010 0.000 1.040 68 E HN 0.565 nan 8.360 nan 0.000 0.469 69 G N 2.250 111.065 108.800 0.026 0.000 2.479 69 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 69 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 69 G C 1.443 176.372 174.900 0.049 0.000 1.115 69 G CA 0.681 45.800 45.100 0.032 0.000 0.757 69 G HN 0.291 nan 8.290 nan 0.000 0.560 70 E N 0.691 120.920 120.200 0.049 0.000 2.472 70 E HA -0.043 4.308 4.350 0.001 0.000 0.200 70 E C 1.599 178.238 176.600 0.066 0.000 1.046 70 E CA 0.367 56.803 56.400 0.062 0.000 0.871 70 E CB -0.327 29.401 29.700 0.046 0.000 0.806 70 E HN 0.493 nan 8.360 nan 0.000 0.533 71 L N 0.671 121.922 121.223 0.047 0.000 2.910 71 L HA 0.251 4.591 4.340 0.001 0.000 0.252 71 L C 2.106 178.988 176.870 0.019 0.000 1.195 71 L CA -0.169 54.695 54.840 0.040 0.000 1.003 71 L CB 0.102 42.174 42.059 0.023 0.000 1.328 71 L HN 0.043 nan 8.230 nan 0.000 0.540 72 E N 0.798 121.004 120.200 0.010 0.000 2.051 72 E HA -0.140 4.211 4.350 0.001 0.000 0.192 72 E C -0.117 176.360 176.600 -0.205 0.000 0.991 72 E CA 1.237 57.567 56.400 -0.116 0.000 0.799 72 E CB 0.220 29.823 29.700 -0.162 0.000 0.748 72 E HN 0.335 nan 8.360 nan 0.000 0.449 73 Y N 0.565 120.881 120.300 0.026 0.000 2.419 73 Y HA 0.168 4.718 4.550 0.001 0.000 0.328 73 Y C 0.553 176.477 175.900 0.041 0.000 1.162 73 Y CA -0.878 57.238 58.100 0.028 0.000 1.174 73 Y CB 1.575 40.060 38.460 0.041 0.000 1.228 73 Y HN -0.044 nan 8.280 nan 0.000 0.473 74 S N 0.510 116.334 115.700 0.206 0.000 2.584 74 S HA 0.529 4.999 4.470 0.001 0.000 0.270 74 S C 0.437 175.165 174.600 0.214 0.000 1.346 74 S CA -0.447 57.848 58.200 0.157 0.000 1.018 74 S CB 0.863 64.129 63.200 0.109 0.000 0.899 74 S HN 0.910 nan 8.310 nan 0.000 0.542 75 G N 0.132 109.021 108.800 0.148 0.000 2.543 75 G HA2 0.386 4.347 3.960 0.001 0.000 0.290 75 G HA3 0.386 4.347 3.960 0.001 0.000 0.290 75 G C 0.137 175.090 174.900 0.089 0.000 1.310 75 G CA -0.267 44.900 45.100 0.113 0.000 1.025 75 G HN 0.804 nan 8.290 nan 0.000 0.502 76 D N -1.574 118.810 120.400 -0.027 0.000 2.355 76 D HA -0.041 4.599 4.640 0.001 0.000 0.218 76 D C 1.413 177.663 176.300 -0.084 0.000 1.004 76 D CA 0.486 54.395 54.000 -0.152 0.000 0.880 76 D CB 0.254 40.891 40.800 -0.272 0.000 0.911 76 D HN 0.244 nan 8.370 nan 0.000 0.528 77 Q N 0.310 120.094 119.800 -0.027 0.000 2.247 77 Q HA 0.162 4.502 4.340 0.001 0.000 0.204 77 Q C -0.508 175.501 176.000 0.015 0.000 0.872 77 Q CA 0.174 55.970 55.803 -0.011 0.000 0.951 77 Q CB 0.626 29.358 28.738 -0.009 0.000 1.099 77 Q HN 0.376 nan 8.270 nan 0.000 0.501 78 D N -0.110 120.314 120.400 0.040 0.000 2.385 78 D HA 0.322 4.963 4.640 0.001 0.000 0.254 78 D C 0.337 176.677 176.300 0.067 0.000 1.053 78 D CA -0.656 53.375 54.000 0.051 0.000 0.992 78 D CB 1.354 42.192 40.800 0.064 0.000 1.145 78 D HN -0.089 nan 8.370 nan 0.000 0.523 79 L N 0.429 121.675 121.223 0.037 0.000 2.482 79 L HA 0.402 4.743 4.340 0.001 0.000 0.273 79 L C 0.442 177.318 176.870 0.010 0.000 1.228 79 L CA 0.173 55.025 54.840 0.020 0.000 0.827 79 L CB 0.343 42.392 42.059 -0.017 0.000 1.099 79 L HN 0.497 nan 8.230 nan 0.000 0.494 80 A N 0.405 123.216 122.820 -0.014 0.000 2.552 80 A HA 0.446 4.766 4.320 0.001 0.000 0.288 80 A C 0.228 177.689 177.584 -0.204 0.000 1.193 80 A CA -0.602 51.376 52.037 -0.098 0.000 0.713 80 A CB 0.907 19.985 19.000 0.130 0.000 1.305 80 A HN 0.787 nan 8.150 nan 0.000 0.424 81 H N -0.808 118.213 119.070 -0.081 0.000 2.372 81 H HA 0.220 4.777 4.556 0.001 0.000 0.301 81 H C -0.549 174.522 175.328 -0.429 0.000 1.065 81 H CA 1.432 57.344 56.048 -0.228 0.000 1.364 81 H CB 0.048 29.704 29.762 -0.176 0.000 1.406 81 H HN 0.459 nan 8.280 nan 0.000 0.521 82 F N 0.194 120.253 119.950 0.182 0.000 2.578 82 F HA 0.312 4.840 4.527 0.001 0.000 0.311 82 F C -0.561 175.428 175.800 0.315 0.000 1.094 82 F CA -0.950 57.201 58.000 0.253 0.000 0.923 82 F CB 2.554 41.772 39.000 0.364 0.000 1.230 82 F HN -0.196 nan 8.300 nan 0.000 0.450 83 D N 2.536 123.263 120.400 0.546 0.000 2.337 83 D HA 0.203 4.843 4.640 0.001 0.000 0.238 83 D C -1.219 175.327 176.300 0.411 0.000 1.331 83 D CA -0.212 54.099 54.000 0.517 0.000 0.967 83 D CB 0.795 41.839 40.800 0.407 0.000 1.382 83 D HN 0.378 nan 8.370 nan 0.000 0.549 84 E N 0.818 121.301 120.200 0.473 0.000 2.277 84 E HA 0.537 4.887 4.350 0.001 0.000 0.266 84 E C 0.286 177.117 176.600 0.385 0.000 0.901 84 E CA -0.685 55.956 56.400 0.401 0.000 0.782 84 E CB 1.794 31.736 29.700 0.402 0.000 1.228 84 E HN 0.432 nan 8.360 nan 0.000 0.424 85 T N -2.806 111.932 114.554 0.306 0.000 2.919 85 T HA 0.219 4.570 4.350 0.001 0.000 0.282 85 T C 1.076 175.926 174.700 0.251 0.000 1.020 85 T CA -0.571 61.693 62.100 0.274 0.000 0.994 85 T CB 1.197 70.207 68.868 0.237 0.000 1.180 85 T HN 0.546 nan 8.240 nan 0.000 0.566 86 H N -0.069 119.075 119.070 0.123 0.000 2.387 86 H HA -0.088 4.468 4.556 0.000 0.000 0.299 86 H C 1.918 177.412 175.328 0.277 0.000 1.090 86 H CA 2.253 58.389 56.048 0.145 0.000 1.332 86 H CB 0.158 29.930 29.762 0.016 0.000 1.386 86 H HN 0.899 nan 8.280 nan 0.000 0.516 87 E N 0.109 120.452 120.200 0.239 0.000 2.047 87 E HA -0.139 4.212 4.350 0.001 0.000 0.191 87 E C 2.181 178.895 176.600 0.190 0.000 0.987 87 E CA 1.963 58.478 56.400 0.192 0.000 0.799 87 E CB 0.045 29.840 29.700 0.158 0.000 0.752 87 E HN 0.589 nan 8.360 nan 0.000 0.449 88 T N -0.915 113.747 114.554 0.179 0.000 2.857 88 T HA -0.098 4.252 4.350 0.001 0.000 0.266 88 T C 1.984 176.769 174.700 0.142 0.000 1.048 88 T CA 0.888 63.083 62.100 0.159 0.000 1.139 88 T CB -0.099 68.875 68.868 0.177 0.000 0.874 88 T HN 0.029 nan 8.240 nan 0.000 0.455 89 M N 0.469 120.169 119.600 0.167 0.000 2.149 89 M HA 0.013 4.494 4.480 0.001 0.000 0.261 89 M C 2.189 178.455 176.300 -0.055 0.000 1.064 89 M CA 1.361 56.748 55.300 0.144 0.000 1.102 89 M CB -1.304 31.433 32.600 0.229 0.000 1.369 89 M HN 0.425 nan 8.290 nan 0.000 0.408 90 Y N 1.003 121.144 120.300 -0.265 0.000 2.165 90 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 90 Y C 2.303 177.984 175.900 -0.364 0.000 1.155 90 Y CA 1.976 59.689 58.100 -0.644 0.000 1.164 90 Y CB -0.821 37.430 38.460 -0.349 0.000 0.978 90 Y HN 0.238 nan 8.280 nan 0.000 0.513 91 G N -0.111 108.575 108.800 -0.191 0.000 2.422 91 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 91 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 91 G C 1.742 176.528 174.900 -0.191 0.000 1.140 91 G CA 0.686 45.666 45.100 -0.200 0.000 0.775 91 G HN 0.379 nan 8.290 nan 0.000 0.545 92 R N -0.286 120.155 120.500 -0.098 0.000 2.115 92 R HA 0.037 4.377 4.340 0.001 0.000 0.230 92 R C 2.377 178.649 176.300 -0.048 0.000 1.111 92 R CA 0.722 56.819 56.100 -0.004 0.000 0.976 92 R CB -0.218 30.192 30.300 0.183 0.000 0.870 92 R HN 0.286 nan 8.270 nan 0.000 0.445 93 I N 0.721 121.150 120.570 -0.235 0.000 2.233 93 I HA -0.193 3.977 4.170 0.001 0.000 0.243 93 I C 2.240 178.142 176.117 -0.359 0.000 1.093 93 I CA 1.314 62.409 61.300 -0.342 0.000 1.380 93 I CB -0.876 36.779 38.000 -0.576 0.000 1.067 93 I HN 0.136 nan 8.210 nan 0.000 0.413 94 R N 0.841 121.053 120.500 -0.479 0.000 2.103 94 R HA -0.238 4.103 4.340 0.001 0.000 0.242 94 R C 2.299 178.446 176.300 -0.255 0.000 1.142 94 R CA 1.873 57.739 56.100 -0.390 0.000 0.960 94 R CB -0.290 29.748 30.300 -0.435 0.000 0.858 94 R HN 0.364 nan 8.270 nan 0.000 0.439 95 K N 0.456 120.721 120.400 -0.225 0.000 2.031 95 K HA -0.085 4.236 4.320 0.001 0.000 0.205 95 K C 1.980 178.461 176.600 -0.198 0.000 1.049 95 K CA 1.231 57.403 56.287 -0.192 0.000 0.939 95 K CB -0.181 32.227 32.500 -0.154 0.000 0.717 95 K HN 0.042 nan 8.250 nan 0.000 0.438 96 V N 1.696 121.485 119.914 -0.209 0.000 2.515 96 V HA -0.163 3.958 4.120 0.001 0.000 0.250 96 V C 1.987 177.967 176.094 -0.191 0.000 1.058 96 V CA 2.405 64.555 62.300 -0.250 0.000 1.064 96 V CB -0.350 31.232 31.823 -0.402 0.000 0.675 96 V HN 0.772 nan 8.190 nan 0.000 0.461 97 T N -2.645 111.815 114.554 -0.156 0.000 3.100 97 T HA 0.075 4.425 4.350 0.001 0.000 0.253 97 T C 1.054 175.710 174.700 -0.074 0.000 1.118 97 T CA 0.746 62.817 62.100 -0.048 0.000 1.058 97 T CB -0.135 68.719 68.868 -0.024 0.000 0.953 97 T HN 0.428 nan 8.240 nan 0.000 0.515 98 S N 2.345 117.965 115.700 -0.133 0.000 2.537 98 S HA 0.249 4.720 4.470 0.001 0.000 0.275 98 S C 0.506 174.996 174.600 -0.182 0.000 1.272 98 S CA -0.548 57.558 58.200 -0.157 0.000 1.050 98 S CB 0.705 63.785 63.200 -0.201 0.000 0.961 98 S HN 0.497 nan 8.310 nan 0.000 0.496 99 D N 2.514 122.813 120.400 -0.167 0.000 2.336 99 D HA 0.013 4.653 4.640 0.001 0.000 0.228 99 D C 1.110 177.201 176.300 -0.348 0.000 1.120 99 D CA 0.078 53.979 54.000 -0.166 0.000 0.839 99 D CB -0.158 40.606 40.800 -0.060 0.000 0.932 99 D HN 0.344 nan 8.370 nan 0.000 0.509 100 V N -3.709 115.869 119.914 -0.559 0.000 3.427 100 V HA 0.493 4.613 4.120 0.001 0.000 0.305 100 V C 1.106 176.363 176.094 -1.395 0.000 1.412 100 V CA -0.176 61.399 62.300 -1.208 0.000 1.086 100 V CB -0.040 31.360 31.823 -0.705 0.000 0.964 100 V HN 0.123 nan 8.190 nan 0.000 0.439 101 G N 0.268 108.620 108.800 -0.747 0.000 2.741 101 G HA2 0.256 4.217 3.960 0.001 0.000 0.301 101 G HA3 0.256 4.217 3.960 0.001 0.000 0.301 101 G C 0.274 174.982 174.900 -0.320 0.000 0.834 101 G CA -0.401 44.403 45.100 -0.493 0.000 1.683 101 G HN 0.632 nan 8.290 nan 0.000 0.506 102 W N 2.131 123.418 121.300 -0.022 0.000 2.363 102 W HA -0.058 4.602 4.660 0.001 0.000 0.296 102 W C 2.457 178.965 176.519 -0.018 0.000 1.212 102 W CA 0.575 57.910 57.345 -0.016 0.000 1.260 102 W CB 0.057 29.509 29.460 -0.013 0.000 1.131 102 W HN 0.554 nan 8.180 nan 0.000 0.530 103 A N 0.151 123.065 122.820 0.157 0.000 2.070 103 A HA -0.146 4.174 4.320 0.001 0.000 0.220 103 A C 1.506 179.115 177.584 0.042 0.000 1.159 103 A CA 1.471 53.556 52.037 0.079 0.000 0.656 103 A CB -0.249 18.768 19.000 0.028 0.000 0.800 103 A HN 0.167 nan 8.150 nan 0.000 0.453 104 E N -0.811 119.402 120.200 0.022 0.000 2.968 104 E HA 0.146 4.497 4.350 0.001 0.000 0.202 104 E C -1.061 175.564 176.600 0.040 0.000 0.979 104 E CA -0.129 56.282 56.400 0.018 0.000 1.192 104 E CB 0.046 29.730 29.700 -0.027 0.000 1.059 104 E HN 0.464 nan 8.360 nan 0.000 0.470 105 N N 1.422 120.168 118.700 0.077 0.000 2.621 105 N HA 0.243 4.983 4.740 0.001 0.000 0.271 105 N C -2.948 172.663 175.510 0.168 0.000 1.181 105 N CA -1.513 51.598 53.050 0.102 0.000 0.805 105 N CB 1.348 39.874 38.487 0.064 0.000 1.351 105 N HN -0.246 nan 8.380 nan 0.000 0.539 106 P HA 0.224 nan 4.420 nan 0.000 0.266 106 P C -2.572 174.772 177.300 0.073 0.000 1.195 106 P CA -0.633 62.516 63.100 0.082 0.000 0.768 106 P CB 0.129 31.868 31.700 0.065 0.000 0.838 107 P HA 0.146 nan 4.420 nan 0.000 0.274 107 P C -0.330 177.009 177.300 0.065 0.000 1.237 107 P CA -0.144 63.001 63.100 0.074 0.000 0.793 107 P CB 0.561 32.317 31.700 0.093 0.000 0.977 108 S N 0.952 116.690 115.700 0.063 0.000 2.624 108 S HA 0.345 4.816 4.470 0.001 0.000 0.263 108 S C 0.211 174.850 174.600 0.065 0.000 1.287 108 S CA -0.542 57.690 58.200 0.054 0.000 0.990 108 S CB 0.203 63.425 63.200 0.036 0.000 0.950 108 S HN 0.285 nan 8.310 nan 0.000 0.561 109 R N 1.217 121.757 120.500 0.066 0.000 2.343 109 R HA 0.481 4.821 4.340 0.001 0.000 0.320 109 R C -0.178 176.177 176.300 0.092 0.000 0.956 109 R CA -0.437 55.711 56.100 0.080 0.000 0.836 109 R CB 1.449 31.800 30.300 0.086 0.000 1.151 109 R HN 0.762 nan 8.270 nan 0.000 0.450 110 T N -0.398 114.202 114.554 0.077 0.000 2.930 110 T HA 0.684 5.034 4.350 0.001 0.000 0.290 110 T C -0.544 174.185 174.700 0.048 0.000 1.052 110 T CA -1.074 61.049 62.100 0.038 0.000 1.017 110 T CB 2.125 70.964 68.868 -0.047 0.000 1.137 110 T HN 0.394 nan 8.240 nan 0.000 0.511 111 R N 0.602 121.097 120.500 -0.010 0.000 2.512 111 R HA 0.427 4.767 4.340 0.001 0.000 0.291 111 R C -1.901 174.356 176.300 -0.072 0.000 1.097 111 R CA -0.518 55.594 56.100 0.020 0.000 0.940 111 R CB 0.473 30.798 30.300 0.042 0.000 1.198 111 R HN 0.907 nan 8.270 nan 0.000 0.429 112 H N 4.122 123.200 119.070 0.013 0.000 2.724 112 H HA 0.302 4.859 4.556 0.001 0.000 0.278 112 H C -0.580 174.782 175.328 0.056 0.000 1.159 112 H CA -0.622 55.443 56.048 0.029 0.000 1.254 112 H CB 0.720 30.442 29.762 -0.067 0.000 1.412 112 H HN 0.244 nan 8.280 nan 0.000 0.488 113 L N 4.556 125.887 121.223 0.179 0.000 2.325 113 L HA 0.214 4.554 4.340 0.001 0.000 0.284 113 L C -0.704 176.282 176.870 0.195 0.000 1.089 113 L CA -0.140 54.780 54.840 0.134 0.000 0.836 113 L CB 0.194 42.311 42.059 0.097 0.000 1.184 113 L HN 0.357 nan 8.230 nan 0.000 0.444 114 V N 5.091 125.119 119.914 0.190 0.000 2.398 114 V HA 0.719 4.840 4.120 0.001 0.000 0.286 114 V C 0.151 176.412 176.094 0.277 0.000 1.026 114 V CA -0.134 62.319 62.300 0.254 0.000 0.868 114 V CB 1.263 33.264 31.823 0.297 0.000 0.982 114 V HN 0.892 nan 8.190 nan 0.000 0.443 115 S N 3.242 119.073 115.700 0.218 0.000 2.752 115 S HA 0.523 4.993 4.470 0.001 0.000 0.284 115 S C -0.404 174.284 174.600 0.147 0.000 1.189 115 S CA -0.445 57.870 58.200 0.192 0.000 0.835 115 S CB 1.226 64.508 63.200 0.137 0.000 1.192 115 S HN 0.871 nan 8.310 nan 0.000 0.506 116 N N -0.239 118.532 118.700 0.118 0.000 2.754 116 N HA -0.125 4.615 4.740 0.001 0.000 0.248 116 N C -0.735 174.834 175.510 0.099 0.000 1.093 116 N CA 0.870 53.974 53.050 0.091 0.000 0.699 116 N CB -1.769 36.761 38.487 0.071 0.000 1.016 116 N HN 0.350 nan 8.380 nan 0.000 0.552 117 V N 1.272 121.254 119.914 0.115 0.000 2.397 117 V HA 0.169 4.290 4.120 0.001 0.000 0.262 117 V C 0.927 177.065 176.094 0.075 0.000 1.047 117 V CA 0.066 62.440 62.300 0.123 0.000 1.003 117 V CB -0.031 31.875 31.823 0.139 0.000 1.037 117 V HN 0.174 nan 8.190 nan 0.000 0.480 118 I N 5.770 126.385 120.570 0.075 0.000 2.339 118 I HA 0.430 4.601 4.170 0.001 0.000 0.290 118 I C -0.283 175.862 176.117 0.046 0.000 0.994 118 I CA -0.515 60.816 61.300 0.052 0.000 1.191 118 I CB 1.728 39.760 38.000 0.054 0.000 1.343 118 I HN 0.241 nan 8.210 nan 0.000 0.458 119 V N 6.408 126.332 119.914 0.016 0.000 2.513 119 V HA 0.467 4.588 4.120 0.001 0.000 0.299 119 V C -0.162 175.956 176.094 0.040 0.000 1.035 119 V CA -0.714 61.585 62.300 -0.001 0.000 0.889 119 V CB 1.905 33.665 31.823 -0.105 0.000 0.988 119 V HN 0.633 nan 8.190 nan 0.000 0.440 120 K N 3.399 123.851 120.400 0.087 0.000 2.443 120 K HA 0.463 4.783 4.320 0.001 0.000 0.252 120 K C -0.529 176.186 176.600 0.191 0.000 0.933 120 K CA -0.627 55.727 56.287 0.112 0.000 0.792 120 K CB 1.709 34.262 32.500 0.087 0.000 1.185 120 K HN 0.851 nan 8.250 nan 0.000 0.425 121 E N 2.588 122.910 120.200 0.203 0.000 2.301 121 E HA 0.142 4.492 4.350 0.001 0.000 0.275 121 E C -0.127 176.508 176.600 0.058 0.000 1.030 121 E CA -0.569 55.956 56.400 0.208 0.000 0.852 121 E CB 1.304 31.142 29.700 0.231 0.000 1.060 121 E HN 0.710 nan 8.360 nan 0.000 0.401 122 T N -1.440 113.093 114.554 -0.035 0.000 2.865 122 T HA 0.431 4.781 4.350 0.001 0.000 0.302 122 T C 1.330 176.000 174.700 -0.050 0.000 1.078 122 T CA -0.055 62.019 62.100 -0.043 0.000 0.942 122 T CB 0.698 69.522 68.868 -0.074 0.000 1.387 122 T HN 0.522 nan 8.240 nan 0.000 0.557 123 A N 0.257 123.051 122.820 -0.044 0.000 1.969 123 A HA 0.171 4.491 4.320 0.001 0.000 0.218 123 A C 1.415 178.962 177.584 -0.062 0.000 1.169 123 A CA 0.910 52.923 52.037 -0.040 0.000 0.635 123 A CB -1.232 17.750 19.000 -0.030 0.000 0.810 123 A HN 0.849 nan 8.150 nan 0.000 0.445 124 T N 2.095 116.593 114.554 -0.094 0.000 2.806 124 T HA 0.479 4.829 4.350 0.001 0.000 0.290 124 T C -2.702 171.893 174.700 -0.176 0.000 0.966 124 T CA -1.222 60.808 62.100 -0.117 0.000 1.060 124 T CB 1.299 70.094 68.868 -0.121 0.000 0.927 124 T HN 0.054 nan 8.240 nan 0.000 0.485 125 P HA 0.212 nan 4.420 nan 0.000 0.269 125 P C 0.214 177.356 177.300 -0.263 0.000 1.209 125 P CA 0.208 63.207 63.100 -0.169 0.000 0.776 125 P CB 0.271 31.920 31.700 -0.084 0.000 0.876 126 D N -1.574 118.590 120.400 -0.394 0.000 2.946 126 D HA -0.118 4.522 4.640 0.001 0.000 0.202 126 D C -0.442 175.422 176.300 -0.727 0.000 1.068 126 D CA 1.474 55.218 54.000 -0.425 0.000 1.011 126 D CB -1.813 38.900 40.800 -0.145 0.000 1.105 126 D HN 0.346 nan 8.370 nan 0.000 0.425 127 T N 0.308 114.316 114.554 -0.911 0.000 2.807 127 T HA 0.660 5.010 4.350 0.001 0.000 0.279 127 T C -0.247 173.942 174.700 -0.851 0.000 0.993 127 T CA -0.400 61.297 62.100 -0.670 0.000 0.970 127 T CB 1.021 69.707 68.868 -0.304 0.000 0.950 127 T HN -0.077 nan 8.240 nan 0.000 0.441 128 F N 1.014 120.954 119.950 -0.015 0.000 2.556 128 F HA 0.445 4.973 4.527 0.001 0.000 0.314 128 F C 0.498 176.285 175.800 -0.022 0.000 1.106 128 F CA -1.172 56.811 58.000 -0.027 0.000 0.911 128 F CB 1.745 40.706 39.000 -0.065 0.000 1.190 128 F HN 0.385 nan 8.300 nan 0.000 0.448 129 E N 2.118 122.419 120.200 0.169 0.000 2.089 129 E HA 0.494 4.844 4.350 0.001 0.000 0.284 129 E C -1.193 175.479 176.600 0.119 0.000 1.023 129 E CA -0.435 56.035 56.400 0.117 0.000 0.819 129 E CB 1.516 31.266 29.700 0.084 0.000 1.076 129 E HN 0.302 nan 8.360 nan 0.000 0.396 130 V N 3.899 123.886 119.914 0.121 0.000 2.448 130 V HA 0.298 4.418 4.120 0.001 0.000 0.295 130 V C -0.326 175.860 176.094 0.152 0.000 1.025 130 V CA -0.928 61.450 62.300 0.130 0.000 0.859 130 V CB 1.669 33.579 31.823 0.144 0.000 0.988 130 V HN 0.589 nan 8.190 nan 0.000 0.431 131 N N 2.481 121.257 118.700 0.128 0.000 2.362 131 N HA 0.765 5.505 4.740 0.001 0.000 0.298 131 N C -0.698 174.885 175.510 0.122 0.000 1.048 131 N CA -0.182 52.935 53.050 0.111 0.000 0.858 131 N CB 1.690 40.225 38.487 0.080 0.000 1.218 131 N HN 0.912 nan 8.380 nan 0.000 0.488 132 S N 1.178 116.941 115.700 0.104 0.000 2.570 132 S HA 0.832 5.302 4.470 0.001 0.000 0.270 132 S C -1.267 173.396 174.600 0.106 0.000 1.149 132 S CA -1.014 57.244 58.200 0.096 0.000 0.837 132 S CB 1.186 64.415 63.200 0.048 0.000 1.124 132 S HN 0.613 nan 8.310 nan 0.000 0.465 133 A N 1.199 124.083 122.820 0.108 0.000 2.311 133 A HA 0.993 5.313 4.320 0.001 0.000 0.334 133 A C -0.668 177.029 177.584 0.187 0.000 1.139 133 A CA -0.893 51.194 52.037 0.084 0.000 0.830 133 A CB 0.541 19.555 19.000 0.023 0.000 1.234 133 A HN 1.799 nan 8.150 nan 0.000 0.483 134 F N -1.184 118.805 119.950 0.064 0.000 2.668 134 F HA 0.814 5.341 4.527 0.001 0.000 0.309 134 F C -1.501 174.365 175.800 0.111 0.000 1.117 134 F CA -1.274 56.780 58.000 0.091 0.000 0.951 134 F CB 1.111 40.178 39.000 0.112 0.000 1.323 134 F HN 0.374 nan 8.300 nan 0.000 0.451 135 I N 3.107 123.874 120.570 0.328 0.000 2.466 135 I HA 0.396 4.567 4.170 0.001 0.000 0.289 135 I C -1.399 174.962 176.117 0.406 0.000 1.026 135 I CA -0.760 60.708 61.300 0.280 0.000 1.078 135 I CB 2.138 40.223 38.000 0.142 0.000 1.249 135 I HN 0.703 nan 8.210 nan 0.000 0.429 136 L N 7.344 128.852 121.223 0.475 0.000 2.283 136 L HA 0.394 4.735 4.340 0.001 0.000 0.281 136 L C -1.170 175.844 176.870 0.240 0.000 1.033 136 L CA -0.667 54.319 54.840 0.243 0.000 0.848 136 L CB 0.677 42.826 42.059 0.151 0.000 1.226 136 L HN 0.538 nan 8.230 nan 0.000 0.429 137 Y N 5.686 126.003 120.300 0.029 0.000 2.436 137 Y HA 0.284 4.835 4.550 0.001 0.000 0.343 137 Y C -0.100 175.797 175.900 -0.005 0.000 1.008 137 Y CA -0.187 57.923 58.100 0.018 0.000 1.241 137 Y CB 0.316 38.776 38.460 0.000 0.000 1.153 137 Y HN 0.484 nan 8.280 nan 0.000 0.521 138 R N 6.822 127.233 120.500 -0.148 0.000 2.343 138 R HA 0.263 4.604 4.340 0.001 0.000 0.320 138 R C -1.514 174.680 176.300 -0.175 0.000 0.956 138 R CA -0.378 55.683 56.100 -0.064 0.000 0.836 138 R CB 0.960 31.285 30.300 0.041 0.000 1.151 138 R HN 0.883 nan 8.270 nan 0.000 0.450 139 N N 3.666 122.361 118.700 -0.009 0.000 2.342 139 N HA 0.324 5.064 4.740 0.001 0.000 0.293 139 N C -1.321 174.206 175.510 0.029 0.000 1.026 139 N CA -0.425 52.634 53.050 0.014 0.000 0.857 139 N CB 1.965 40.556 38.487 0.174 0.000 1.256 139 N HN 0.574 nan 8.380 nan 0.000 0.484 140 R N 4.401 124.908 120.500 0.011 0.000 2.673 140 R HA 0.420 4.760 4.340 0.001 0.000 0.281 140 R C 0.520 176.831 176.300 0.018 0.000 0.991 140 R CA -0.313 55.798 56.100 0.019 0.000 0.896 140 R CB 1.111 31.418 30.300 0.012 0.000 1.201 140 R HN 0.702 nan 8.270 nan 0.000 0.457 141 L N 0.757 121.995 121.223 0.026 0.000 5.704 141 L HA -0.484 3.857 4.340 0.001 0.000 0.053 141 L C 1.341 178.222 176.870 0.019 0.000 2.571 141 L CA 1.955 56.809 54.840 0.022 0.000 1.641 141 L CB -0.927 41.142 42.059 0.017 0.000 2.792 141 L HN 0.821 nan 8.230 nan 0.000 0.961 142 E N -0.712 119.495 120.200 0.012 0.000 2.024 142 E HA -0.006 4.344 4.350 0.001 0.000 0.190 142 E C 1.696 178.303 176.600 0.011 0.000 0.974 142 E CA 1.070 57.476 56.400 0.011 0.000 0.810 142 E CB 0.118 29.821 29.700 0.005 0.000 0.775 142 E HN 0.366 nan 8.360 nan 0.000 0.453 143 R N 0.246 120.749 120.500 0.004 0.000 2.487 143 R HA 0.171 4.512 4.340 0.001 0.000 0.272 143 R C 0.226 176.519 176.300 -0.013 0.000 0.928 143 R CA -0.049 56.051 56.100 0.000 0.000 1.077 143 R CB 0.531 30.829 30.300 -0.004 0.000 1.265 143 R HN 0.169 nan 8.270 nan 0.000 0.537 144 Q N 1.622 121.411 119.800 -0.018 0.000 2.297 144 Q HA 0.208 4.548 4.340 0.001 0.000 0.267 144 Q C -1.078 174.876 176.000 -0.076 0.000 1.006 144 Q CA 0.256 56.034 55.803 -0.042 0.000 0.896 144 Q CB 0.945 29.665 28.738 -0.031 0.000 1.186 144 Q HN -0.165 nan 8.270 nan 0.000 0.392 145 V N 5.147 124.983 119.914 -0.130 0.000 2.482 145 V HA 0.284 4.404 4.120 0.001 0.000 0.295 145 V C -1.123 174.790 176.094 -0.302 0.000 1.026 145 V CA -0.869 61.274 62.300 -0.262 0.000 0.856 145 V CB 1.974 33.637 31.823 -0.267 0.000 1.001 145 V HN 0.793 nan 8.190 nan 0.000 0.424 146 D N 5.459 125.648 120.400 -0.351 0.000 2.308 146 D HA 0.558 5.199 4.640 0.001 0.000 0.242 146 D C -0.499 175.484 176.300 -0.529 0.000 1.059 146 D CA -0.124 53.625 54.000 -0.418 0.000 0.830 146 D CB 2.816 43.427 40.800 -0.314 0.000 1.161 146 D HN 0.341 nan 8.370 nan 0.000 0.494 147 I N 2.483 122.724 120.570 -0.549 0.000 2.355 147 I HA 0.305 4.475 4.170 0.001 0.000 0.288 147 I C -0.469 175.408 176.117 -0.401 0.000 0.999 147 I CA -0.664 60.425 61.300 -0.351 0.000 1.163 147 I CB 0.611 38.504 38.000 -0.179 0.000 1.316 147 I HN 0.076 nan 8.210 nan 0.000 0.454 148 F N 4.639 124.634 119.950 0.076 0.000 2.470 148 F HA 0.811 5.338 4.527 0.001 0.000 0.329 148 F C 0.457 176.314 175.800 0.095 0.000 1.072 148 F CA -0.597 57.493 58.000 0.151 0.000 0.989 148 F CB 1.766 40.998 39.000 0.387 0.000 1.193 148 F HN 0.414 nan 8.300 nan 0.000 0.481 149 A N 1.008 123.900 122.820 0.120 0.000 2.515 149 A HA 0.941 5.261 4.320 0.001 0.000 0.298 149 A C -0.470 176.852 177.584 -0.437 0.000 1.059 149 A CA -0.045 51.851 52.037 -0.235 0.000 0.698 149 A CB 1.658 20.578 19.000 -0.134 0.000 1.289 149 A HN 1.230 nan 8.150 nan 0.000 0.404 150 G N 0.139 108.408 108.800 -0.885 0.000 2.335 150 G HA2 0.564 4.524 3.960 0.001 0.000 0.291 150 G HA3 0.564 4.524 3.960 0.001 0.000 0.291 150 G C -1.440 173.140 174.900 -0.532 0.000 1.261 150 G CA 0.051 44.803 45.100 -0.581 0.000 0.871 150 G HN 1.315 nan 8.290 nan 0.000 0.491 151 E N -0.826 119.308 120.200 -0.109 0.000 2.369 151 E HA 0.764 5.115 4.350 0.001 0.000 0.270 151 E C -1.050 175.680 176.600 0.216 0.000 0.909 151 E CA -1.117 55.331 56.400 0.080 0.000 0.775 151 E CB 2.460 32.180 29.700 0.034 0.000 1.270 151 E HN 0.459 nan 8.360 nan 0.000 0.445 152 R N 1.461 122.082 120.500 0.201 0.000 2.393 152 R HA 0.419 4.759 4.340 0.001 0.000 0.315 152 R C -0.830 175.520 176.300 0.083 0.000 0.952 152 R CA -1.009 55.162 56.100 0.117 0.000 0.842 152 R CB 1.644 31.979 30.300 0.058 0.000 1.163 152 R HN 0.345 nan 8.270 nan 0.000 0.450 153 R N 1.637 122.176 120.500 0.064 0.000 2.198 153 R HA 0.227 4.568 4.340 0.001 0.000 0.339 153 R C -0.938 175.420 176.300 0.096 0.000 1.020 153 R CA -0.165 55.979 56.100 0.074 0.000 0.864 153 R CB 0.567 30.898 30.300 0.050 0.000 1.105 153 R HN 0.445 nan 8.270 nan 0.000 0.463 154 D N 1.223 121.702 120.400 0.131 0.000 2.340 154 D HA 0.370 5.011 4.640 0.001 0.000 0.240 154 D C -0.865 175.510 176.300 0.125 0.000 1.001 154 D CA -0.493 53.600 54.000 0.155 0.000 0.888 154 D CB 2.296 43.251 40.800 0.258 0.000 1.310 154 D HN 0.037 nan 8.370 nan 0.000 0.474 155 V N 2.340 122.317 119.914 0.106 0.000 2.378 155 V HA 0.399 4.519 4.120 0.001 0.000 0.288 155 V C -0.235 175.896 176.094 0.062 0.000 1.016 155 V CA -0.637 61.709 62.300 0.075 0.000 0.840 155 V CB 0.997 32.849 31.823 0.049 0.000 0.994 155 V HN 0.311 nan 8.190 nan 0.000 0.431 156 L N 5.684 126.945 121.223 0.064 0.000 2.334 156 L HA 0.695 5.035 4.340 0.001 0.000 0.276 156 L C 0.062 176.992 176.870 0.101 0.000 1.014 156 L CA -0.726 54.133 54.840 0.031 0.000 0.815 156 L CB 1.948 43.929 42.059 -0.130 0.000 1.268 156 L HN 0.530 nan 8.230 nan 0.000 0.428 157 R N 1.993 122.535 120.500 0.070 0.000 2.664 157 R HA 0.506 4.846 4.340 0.001 0.000 0.286 157 R C -0.650 175.720 176.300 0.116 0.000 0.967 157 R CA -1.092 55.035 56.100 0.046 0.000 0.933 157 R CB 1.780 32.052 30.300 -0.047 0.000 1.146 157 R HN 0.466 nan 8.270 nan 0.000 0.468 158 R N 1.073 121.608 120.500 0.058 0.000 2.522 158 R HA 0.239 4.580 4.340 0.001 0.000 0.284 158 R C -0.481 175.707 176.300 -0.187 0.000 1.032 158 R CA 0.272 56.256 56.100 -0.194 0.000 1.049 158 R CB 0.992 31.197 30.300 -0.159 0.000 0.956 158 R HN 0.685 nan 8.270 nan 0.000 0.422 159 A N 1.922 124.592 122.820 -0.250 0.000 2.498 159 A HA 0.180 4.501 4.320 0.001 0.000 0.298 159 A C -0.830 176.662 177.584 -0.154 0.000 1.075 159 A CA -0.776 51.165 52.037 -0.160 0.000 0.714 159 A CB 1.669 20.601 19.000 -0.114 0.000 1.299 159 A HN 0.619 nan 8.150 nan 0.000 0.407 160 D N 1.149 121.483 120.400 -0.109 0.000 2.688 160 D HA 0.288 4.929 4.640 0.001 0.000 0.228 160 D C 0.137 176.399 176.300 -0.064 0.000 1.116 160 D CA 0.127 54.075 54.000 -0.087 0.000 1.023 160 D CB -0.462 40.295 40.800 -0.071 0.000 1.100 160 D HN 0.590 nan 8.370 nan 0.000 0.487 161 N N -0.831 117.834 118.700 -0.059 0.000 2.966 161 N HA 0.180 4.920 4.740 0.001 0.000 0.314 161 N C 0.597 176.105 175.510 -0.003 0.000 1.397 161 N CA -0.865 52.172 53.050 -0.023 0.000 0.776 161 N CB 0.235 38.718 38.487 -0.007 0.000 1.576 161 N HN -0.084 nan 8.380 nan 0.000 0.592 162 N N -1.395 117.319 118.700 0.023 0.000 2.289 162 N HA -0.064 4.676 4.740 0.001 0.000 0.184 162 N C 0.427 175.973 175.510 0.060 0.000 1.016 162 N CA 0.826 53.897 53.050 0.035 0.000 0.872 162 N CB 0.028 38.539 38.487 0.041 0.000 0.973 162 N HN 0.369 nan 8.380 nan 0.000 0.433 163 L N -1.188 120.099 121.223 0.106 0.000 2.556 163 L HA 0.278 4.618 4.340 0.001 0.000 0.226 163 L C 1.554 178.541 176.870 0.195 0.000 1.089 163 L CA 0.709 55.666 54.840 0.195 0.000 0.864 163 L CB 0.501 42.752 42.059 0.320 0.000 1.067 163 L HN 0.251 nan 8.230 nan 0.000 0.477 164 G N -1.395 107.422 108.800 0.027 0.000 2.254 164 G HA2 -0.256 3.704 3.960 0.001 0.000 0.225 164 G HA3 -0.256 3.704 3.960 0.001 0.000 0.225 164 G C 0.276 174.817 174.900 -0.598 0.000 1.003 164 G CA -0.137 44.806 45.100 -0.262 0.000 0.622 164 G HN 0.131 nan 8.290 nan 0.000 0.507 165 F N 1.251 121.099 119.950 -0.170 0.000 2.603 165 F HA 0.741 5.268 4.527 0.001 0.000 0.317 165 F C 0.516 176.130 175.800 -0.310 0.000 1.066 165 F CA -0.288 57.460 58.000 -0.420 0.000 0.941 165 F CB 2.321 40.703 39.000 -1.030 0.000 1.291 165 F HN 0.329 nan 8.300 nan 0.000 0.472 166 S N 0.663 116.321 115.700 -0.069 0.000 2.600 166 S HA 0.793 5.263 4.470 0.001 0.000 0.300 166 S C -0.989 173.592 174.600 -0.031 0.000 1.087 166 S CA -0.810 57.372 58.200 -0.029 0.000 0.965 166 S CB 1.525 64.691 63.200 -0.057 0.000 1.089 166 S HN 0.481 nan 8.310 nan 0.000 0.496 167 I N 2.312 122.903 120.570 0.034 0.000 2.301 167 I HA 0.407 4.577 4.170 0.001 0.000 0.292 167 I C 1.121 177.250 176.117 0.020 0.000 1.046 167 I CA -0.621 60.722 61.300 0.072 0.000 1.282 167 I CB 1.142 39.236 38.000 0.157 0.000 1.409 167 I HN 0.934 nan 8.210 nan 0.000 0.484 168 A N 6.106 128.938 122.820 0.020 0.000 1.984 168 A HA 0.143 4.464 4.320 0.001 0.000 0.214 168 A C 0.913 178.512 177.584 0.025 0.000 1.173 168 A CA 0.830 52.863 52.037 -0.007 0.000 0.673 168 A CB 0.251 19.238 19.000 -0.020 0.000 0.830 168 A HN 0.683 nan 8.150 nan 0.000 0.453 169 K N -0.857 119.588 120.400 0.076 0.000 2.557 169 K HA 0.488 4.809 4.320 0.001 0.000 0.257 169 K C -1.585 175.094 176.600 0.131 0.000 0.933 169 K CA -0.644 55.713 56.287 0.116 0.000 0.820 169 K CB 1.629 34.193 32.500 0.106 0.000 1.330 169 K HN 0.247 nan 8.250 nan 0.000 0.432 170 R N 2.335 122.913 120.500 0.129 0.000 2.515 170 R HA 0.367 4.708 4.340 0.001 0.000 0.291 170 R C -1.649 174.646 176.300 -0.008 0.000 1.046 170 R CA -0.352 55.777 56.100 0.049 0.000 0.914 170 R CB 2.105 32.404 30.300 -0.001 0.000 1.191 170 R HN 0.568 nan 8.270 nan 0.000 0.435 171 T N 5.874 120.440 114.554 0.020 0.000 2.770 171 T HA 0.460 4.810 4.350 0.001 0.000 0.283 171 T C -0.360 174.301 174.700 -0.066 0.000 0.988 171 T CA -0.435 61.674 62.100 0.014 0.000 0.957 171 T CB 0.815 69.745 68.868 0.103 0.000 0.930 171 T HN 0.395 nan 8.240 nan 0.000 0.443 172 I N 3.903 124.383 120.570 -0.150 0.000 2.330 172 I HA 0.347 4.518 4.170 0.001 0.000 0.289 172 I C -0.333 175.728 176.117 -0.093 0.000 1.001 172 I CA -0.434 60.800 61.300 -0.109 0.000 1.193 172 I CB 1.046 38.905 38.000 -0.236 0.000 1.345 172 I HN 0.393 nan 8.210 nan 0.000 0.461 173 L N 6.879 128.097 121.223 -0.008 0.000 2.262 173 L HA 0.443 4.783 4.340 0.001 0.000 0.288 173 L C -0.576 176.336 176.870 0.070 0.000 1.035 173 L CA -0.669 54.200 54.840 0.049 0.000 0.820 173 L CB 0.796 42.871 42.059 0.028 0.000 1.204 173 L HN 0.381 nan 8.230 nan 0.000 0.424 174 L N 3.188 124.454 121.223 0.071 0.000 2.334 174 L HA 0.246 4.587 4.340 0.001 0.000 0.277 174 L C 0.391 177.289 176.870 0.047 0.000 1.075 174 L CA 0.164 55.027 54.840 0.038 0.000 0.804 174 L CB 1.033 43.104 42.059 0.019 0.000 1.174 174 L HN 0.427 nan 8.230 nan 0.000 0.438 175 D N 4.846 125.250 120.400 0.008 0.000 2.619 175 D HA 0.454 5.094 4.640 0.001 0.000 0.224 175 D C -0.407 175.894 176.300 0.001 0.000 1.133 175 D CA 0.240 54.237 54.000 -0.005 0.000 1.017 175 D CB 0.450 41.229 40.800 -0.035 0.000 1.077 175 D HN 0.526 nan 8.370 nan 0.000 0.503 176 A N 0.397 123.221 122.820 0.007 0.000 2.582 176 A HA 0.444 4.765 4.320 0.001 0.000 0.297 176 A C 0.599 178.187 177.584 0.007 0.000 1.059 176 A CA -0.551 51.490 52.037 0.007 0.000 0.705 176 A CB 1.138 20.158 19.000 0.033 0.000 1.279 176 A HN 0.206 nan 8.150 nan 0.000 0.404 177 S N 0.519 116.218 115.700 -0.002 0.000 2.460 177 S HA 0.218 4.689 4.470 0.001 0.000 0.185 177 S C 0.809 175.435 174.600 0.044 0.000 0.908 177 S CA 1.068 59.273 58.200 0.008 0.000 0.894 177 S CB -0.674 62.514 63.200 -0.019 0.000 0.855 177 S HN 0.906 nan 8.310 nan 0.000 0.574 178 T N 4.148 118.716 114.554 0.022 0.000 2.888 178 T HA 0.381 4.731 4.350 0.001 0.000 0.301 178 T C -0.482 174.229 174.700 0.019 0.000 1.001 178 T CA -0.245 61.872 62.100 0.028 0.000 1.147 178 T CB 0.083 68.956 68.868 0.008 0.000 0.931 178 T HN 0.110 nan 8.240 nan 0.000 0.541 179 L N 4.224 125.462 121.223 0.026 0.000 2.360 179 L HA 0.210 4.551 4.340 0.001 0.000 0.276 179 L C 1.293 178.166 176.870 0.004 0.000 1.121 179 L CA 0.187 55.038 54.840 0.019 0.000 0.845 179 L CB 0.334 42.400 42.059 0.010 0.000 1.143 179 L HN 0.675 nan 8.230 nan 0.000 0.452 180 L N 0.918 122.120 121.223 -0.036 0.000 2.558 180 L HA 0.094 4.434 4.340 0.001 0.000 0.225 180 L C 1.147 177.975 176.870 -0.071 0.000 1.128 180 L CA 0.213 55.009 54.840 -0.073 0.000 0.868 180 L CB -0.125 41.859 42.059 -0.125 0.000 1.006 180 L HN 0.623 nan 8.230 nan 0.000 0.454 181 S N 0.606 116.292 115.700 -0.023 0.000 2.616 181 S HA 0.109 4.579 4.470 0.001 0.000 0.277 181 S C 1.316 175.944 174.600 0.046 0.000 1.234 181 S CA -0.725 57.493 58.200 0.030 0.000 1.028 181 S CB 0.862 64.189 63.200 0.211 0.000 0.988 181 S HN 0.386 nan 8.310 nan 0.000 0.522 182 N N 2.045 120.765 118.700 0.034 0.000 2.409 182 N HA -0.053 4.687 4.740 0.001 0.000 0.179 182 N C -0.035 175.496 175.510 0.035 0.000 1.032 182 N CA 0.557 53.623 53.050 0.026 0.000 0.898 182 N CB -0.610 37.886 38.487 0.015 0.000 0.971 182 N HN 0.705 nan 8.380 nan 0.000 0.441 183 N N -0.786 117.948 118.700 0.057 0.000 3.020 183 N HA 0.303 5.043 4.740 0.001 0.000 0.248 183 N C -1.628 173.930 175.510 0.080 0.000 1.480 183 N CA -0.856 52.221 53.050 0.045 0.000 0.874 183 N CB 0.746 39.245 38.487 0.020 0.000 1.433 183 N HN -0.041 nan 8.380 nan 0.000 0.530 184 L N 1.212 122.460 121.223 0.042 0.000 2.709 184 L HA 0.364 4.705 4.340 0.001 0.000 0.236 184 L C 0.813 177.696 176.870 0.023 0.000 1.266 184 L CA -0.402 54.481 54.840 0.072 0.000 0.987 184 L CB 0.604 42.764 42.059 0.168 0.000 1.306 184 L HN 0.825 nan 8.230 nan 0.000 0.467 185 S N -0.302 115.361 115.700 -0.062 0.000 2.561 185 S HA 0.042 4.513 4.470 0.001 0.000 0.225 185 S C 0.944 175.347 174.600 -0.328 0.000 0.977 185 S CA -0.166 57.939 58.200 -0.158 0.000 0.926 185 S CB 0.004 63.146 63.200 -0.096 0.000 0.769 185 S HN 0.509 nan 8.310 nan 0.000 0.533 186 M N 0.225 119.621 119.600 -0.340 0.000 2.368 186 M HA 0.613 5.093 4.480 0.001 0.000 0.311 186 M C -1.076 174.797 176.300 -0.711 0.000 1.168 186 M CA -1.011 54.013 55.300 -0.459 0.000 1.044 186 M CB -0.563 31.789 32.600 -0.413 0.000 1.506 186 M HN 0.011 nan 8.290 nan 0.000 0.475 187 F N 0.505 120.196 119.950 -0.432 0.000 2.425 187 F HA 0.661 5.189 4.527 0.001 0.000 0.331 187 F C -0.465 175.012 175.800 -0.539 0.000 1.085 187 F CA -0.264 57.443 58.000 -0.488 0.000 1.028 187 F CB 1.334 39.885 39.000 -0.747 0.000 1.177 187 F HN 0.447 nan 8.300 nan 0.000 0.487 188 F N 0.000 119.997 119.950 0.079 0.000 2.286 188 F HA 0.000 4.527 4.527 0.001 0.000 0.279 188 F CA 0.000 57.964 58.000 -0.061 0.000 1.383 188 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574