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 3fku_1_J DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEIS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.049 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 L N -0.366 120.920 121.223 0.105 0.000 2.349 2 L HA 0.393 4.733 4.340 -0.000 0.000 0.200 2 L C 2.432 179.353 176.870 0.085 0.000 1.064 2 L CA 0.449 55.344 54.840 0.091 0.000 0.821 2 L CB -0.058 42.072 42.059 0.117 0.000 1.027 2 L HN 0.219 nan 8.230 nan 0.000 0.476 3 F N 1.220 121.164 119.950 -0.010 0.000 2.641 3 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 3 F C 1.704 177.512 175.800 0.012 0.000 1.146 3 F CA 0.979 58.978 58.000 -0.002 0.000 1.464 3 F CB -0.601 38.393 39.000 -0.010 0.000 1.101 3 F HN 0.241 nan 8.300 nan 0.000 0.585 4 G N -0.154 108.725 108.800 0.131 0.000 2.246 4 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 4 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 4 G C 0.771 175.750 174.900 0.132 0.000 1.055 4 G CA 0.344 45.498 45.100 0.091 0.000 0.851 4 G HN 0.660 nan 8.290 nan 0.000 0.500 5 A N -0.864 121.955 122.820 -0.002 0.000 2.042 5 A HA 0.707 5.027 4.320 -0.000 0.000 0.204 5 A C 1.076 178.391 177.584 -0.449 0.000 1.712 5 A CA 0.622 52.460 52.037 -0.331 0.000 0.890 5 A CB 0.292 19.158 19.000 -0.222 0.000 1.176 5 A HN 0.684 nan 8.150 nan 0.000 0.573 6 I N 0.673 121.083 120.570 -0.267 0.000 2.588 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 6 I C 1.188 177.197 176.117 -0.180 0.000 1.119 6 I CA 0.478 61.633 61.300 -0.241 0.000 1.419 6 I CB 0.965 38.861 38.000 -0.173 0.000 1.394 6 I HN 0.587 nan 8.210 nan 0.000 0.562 7 A N 4.376 127.086 122.820 -0.183 0.000 2.640 7 A HA -0.113 4.207 4.320 -0.000 0.000 0.300 7 A C 0.667 178.180 177.584 -0.118 0.000 1.499 7 A CA 0.999 52.957 52.037 -0.132 0.000 0.759 7 A CB -1.970 16.974 19.000 -0.093 0.000 1.048 7 A HN 1.148 nan 8.150 nan 0.000 0.450 8 G N -1.157 107.542 108.800 -0.167 0.000 3.321 8 G HA2 0.538 4.498 3.960 -0.000 0.000 0.169 8 G HA3 0.538 4.498 3.960 -0.000 0.000 0.169 8 G C 0.565 175.397 174.900 -0.114 0.000 1.153 8 G CA 0.163 45.192 45.100 -0.119 0.000 1.007 8 G HN 1.200 nan 8.290 nan 0.000 0.668 9 F N 0.856 120.728 119.950 -0.131 0.000 2.234 9 F HA 0.379 4.906 4.527 -0.000 0.000 0.299 9 F C 1.034 176.740 175.800 -0.158 0.000 1.087 9 F CA 0.154 58.063 58.000 -0.152 0.000 1.340 9 F CB -0.381 38.496 39.000 -0.205 0.000 1.031 9 F HN -0.061 nan 8.300 nan 0.000 0.500 10 I N 3.146 123.194 120.570 -0.869 0.000 2.363 10 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 10 I C -0.024 175.890 176.117 -0.338 0.000 1.075 10 I CA -0.060 60.888 61.300 -0.587 0.000 1.333 10 I CB 0.290 37.832 38.000 -0.764 0.000 1.415 10 I HN 0.127 nan 8.210 nan 0.000 0.502 11 E N 6.761 126.852 120.200 -0.182 0.000 1.932 11 E HA 0.269 4.619 4.350 -0.000 0.000 0.275 11 E C 0.818 177.354 176.600 -0.106 0.000 1.159 11 E CA 0.042 56.378 56.400 -0.107 0.000 0.905 11 E CB 0.699 30.378 29.700 -0.034 0.000 1.059 11 E HN 0.894 nan 8.360 nan 0.000 0.400 12 G N 2.894 111.616 108.800 -0.130 0.000 2.633 12 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.263 12 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.263 12 G C 0.202 174.981 174.900 -0.201 0.000 1.310 12 G CA -0.507 44.519 45.100 -0.123 0.000 0.914 12 G HN 0.755 nan 8.290 nan 0.000 0.569 13 G N -2.827 105.874 108.800 -0.165 0.000 2.798 13 G HA2 0.580 4.540 3.960 -0.000 0.000 0.286 13 G HA3 0.580 4.540 3.960 -0.000 0.000 0.286 13 G C -1.346 173.525 174.900 -0.049 0.000 1.389 13 G CA -0.430 44.503 45.100 -0.277 0.000 0.894 13 G HN 0.787 nan 8.290 nan 0.000 0.488 14 W N 1.136 122.384 121.300 -0.088 0.000 2.376 14 W HA 0.416 5.076 4.660 -0.000 0.000 0.312 14 W C 0.832 177.235 176.519 -0.194 0.000 1.060 14 W CA -0.996 56.254 57.345 -0.158 0.000 1.221 14 W CB 1.502 30.813 29.460 -0.248 0.000 1.281 14 W HN 0.465 nan 8.180 nan 0.000 0.456 15 Q N 2.021 121.846 119.800 0.042 0.000 2.084 15 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 15 Q C 2.069 177.993 176.000 -0.127 0.000 0.978 15 Q CA 1.727 57.511 55.803 -0.031 0.000 0.844 15 Q CB -0.723 28.006 28.738 -0.016 0.000 0.898 15 Q HN 0.784 nan 8.270 nan 0.000 0.426 16 G N 0.136 108.754 108.800 -0.304 0.000 2.598 16 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 16 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 16 G C 0.638 175.155 174.900 -0.637 0.000 1.131 16 G CA -0.234 44.582 45.100 -0.474 0.000 0.785 16 G HN 0.222 nan 8.290 nan 0.000 0.539 17 M N 1.918 121.170 119.600 -0.580 0.000 2.105 17 M HA 0.338 4.818 4.480 -0.000 0.000 0.350 17 M C 1.110 177.371 176.300 -0.065 0.000 1.308 17 M CA -0.432 54.755 55.300 -0.188 0.000 1.108 17 M CB 1.427 34.077 32.600 0.083 0.000 1.622 17 M HN -0.017 nan 8.290 nan 0.000 0.468 18 V N 0.631 120.528 119.914 -0.028 0.000 3.570 18 V HA 0.167 4.287 4.120 -0.000 0.000 0.257 18 V C 1.012 177.084 176.094 -0.036 0.000 1.272 18 V CA 0.723 63.005 62.300 -0.030 0.000 1.079 18 V CB -0.037 31.772 31.823 -0.023 0.000 0.829 18 V HN 0.760 nan 8.190 nan 0.000 0.454 19 D N 1.813 122.207 120.400 -0.010 0.000 2.117 19 D HA 0.288 4.928 4.640 -0.000 0.000 0.198 19 D C 1.163 177.407 176.300 -0.092 0.000 0.982 19 D CA 2.144 56.128 54.000 -0.027 0.000 0.828 19 D CB 0.033 40.847 40.800 0.024 0.000 0.967 19 D HN 0.724 nan 8.370 nan 0.000 0.464 20 G N -2.336 106.407 108.800 -0.094 0.000 2.749 20 G HA2 0.184 4.144 3.960 -0.000 0.000 0.300 20 G HA3 0.184 4.144 3.960 -0.000 0.000 0.300 20 G C -0.629 174.156 174.900 -0.191 0.000 1.352 20 G CA -0.655 44.320 45.100 -0.209 0.000 0.789 20 G HN -0.024 nan 8.290 nan 0.000 0.509 21 W N -0.414 120.666 121.300 -0.366 0.000 2.476 21 W HA 0.250 4.910 4.660 -0.000 0.000 0.281 21 W C 0.057 176.200 176.519 -0.626 0.000 1.230 21 W CA 0.563 57.519 57.345 -0.648 0.000 1.287 21 W CB -0.376 28.416 29.460 -1.113 0.000 1.108 21 W HN 0.326 nan 8.180 nan 0.000 0.567 22 Y N -0.938 119.462 120.300 0.168 0.000 2.477 22 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 22 Y C 0.667 176.590 175.900 0.038 0.000 0.981 22 Y CA -0.729 57.393 58.100 0.037 0.000 1.033 22 Y CB 1.537 39.996 38.460 -0.002 0.000 1.245 22 Y HN -0.155 nan 8.280 nan 0.000 0.455 23 G N 0.460 109.341 108.800 0.136 0.000 2.588 23 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 23 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 23 G C -2.284 172.583 174.900 -0.056 0.000 1.223 23 G CA -0.730 44.435 45.100 0.109 0.000 0.871 23 G HN 0.412 nan 8.290 nan 0.000 0.492 24 Y N -1.195 119.413 120.300 0.513 0.000 2.634 24 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 24 Y C -0.412 175.757 175.900 0.447 0.000 1.058 24 Y CA -0.800 57.603 58.100 0.505 0.000 1.081 24 Y CB 2.398 41.057 38.460 0.330 0.000 1.295 24 Y HN 0.781 nan 8.280 nan 0.000 0.487 25 H N 0.252 119.543 119.070 0.368 0.000 2.877 25 H HA 0.443 4.999 4.556 -0.000 0.000 0.347 25 H C -1.231 174.138 175.328 0.069 0.000 1.042 25 H CA -0.789 55.222 56.048 -0.061 0.000 1.276 25 H CB 0.797 30.261 29.762 -0.496 0.000 1.681 25 H HN 0.805 nan 8.280 nan 0.000 0.521 26 H N 1.529 120.369 119.070 -0.383 0.000 2.570 26 H HA 0.762 5.318 4.556 -0.000 0.000 0.342 26 H C -0.713 174.451 175.328 -0.274 0.000 1.245 26 H CA -1.119 54.819 56.048 -0.183 0.000 1.318 26 H CB 1.723 31.422 29.762 -0.105 0.000 1.694 26 H HN 0.416 nan 8.280 nan 0.000 0.592 27 S N 1.277 117.003 115.700 0.044 0.000 2.616 27 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 27 S C -1.850 172.794 174.600 0.074 0.000 1.159 27 S CA -0.847 57.359 58.200 0.010 0.000 1.000 27 S CB -0.007 63.224 63.200 0.051 0.000 1.117 27 S HN 1.066 nan 8.310 nan 0.000 0.464 28 N N 2.544 121.274 118.700 0.049 0.000 3.277 28 N HA 0.261 5.001 4.740 -0.000 0.000 0.278 28 N C -0.367 175.155 175.510 0.020 0.000 1.544 28 N CA -0.639 52.431 53.050 0.033 0.000 0.869 28 N CB 0.311 38.800 38.487 0.002 0.000 1.584 28 N HN 0.409 nan 8.380 nan 0.000 0.564 29 E N -0.223 119.985 120.200 0.014 0.000 2.482 29 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 29 E C 0.420 177.024 176.600 0.007 0.000 1.147 29 E CA 0.819 57.226 56.400 0.012 0.000 0.912 29 E CB 0.038 29.747 29.700 0.014 0.000 0.938 29 E HN 0.693 nan 8.360 nan 0.000 0.519 30 Q N -2.555 117.250 119.800 0.007 0.000 2.521 30 Q HA 0.186 4.526 4.340 -0.000 0.000 0.215 30 Q C 0.848 176.855 176.000 0.012 0.000 0.750 30 Q CA 0.144 55.951 55.803 0.006 0.000 0.945 30 Q CB 0.439 29.177 28.738 0.000 0.000 1.320 30 Q HN 0.013 nan 8.270 nan 0.000 0.501 31 G N 0.529 109.351 108.800 0.037 0.000 2.511 31 G HA2 0.629 4.589 3.960 -0.000 0.000 0.318 31 G HA3 0.629 4.589 3.960 -0.000 0.000 0.318 31 G C -1.452 173.438 174.900 -0.017 0.000 1.210 31 G CA -0.263 44.876 45.100 0.066 0.000 0.969 31 G HN 0.115 nan 8.290 nan 0.000 0.484 32 S N -1.513 114.055 115.700 -0.220 0.000 2.552 32 S HA 0.846 5.316 4.470 -0.000 0.000 0.272 32 S C -0.173 173.991 174.600 -0.726 0.000 1.150 32 S CA 0.675 58.510 58.200 -0.609 0.000 0.849 32 S CB 1.291 64.290 63.200 -0.335 0.000 1.113 32 S HN 2.510 nan 8.310 nan 0.000 0.458 33 G N 1.600 109.700 108.800 -1.167 0.000 2.334 33 G HA2 0.173 4.133 3.960 -0.000 0.000 0.315 33 G HA3 0.173 4.133 3.960 -0.000 0.000 0.315 33 G C -2.185 172.268 174.900 -0.743 0.000 1.284 33 G CA -0.816 43.804 45.100 -0.801 0.000 0.985 33 G HN 0.726 nan 8.290 nan 0.000 0.504 34 Y N 0.036 120.291 120.300 -0.075 0.000 2.334 34 Y HA 0.640 5.190 4.550 -0.000 0.000 0.328 34 Y C 0.808 176.771 175.900 0.105 0.000 1.130 34 Y CA 0.217 58.337 58.100 0.033 0.000 1.163 34 Y CB 2.221 40.703 38.460 0.036 0.000 1.207 34 Y HN 1.178 nan 8.280 nan 0.000 0.471 35 A N 1.941 124.975 122.820 0.356 0.000 2.768 35 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 35 A C -0.296 177.511 177.584 0.372 0.000 1.159 35 A CA -0.496 51.720 52.037 0.299 0.000 0.783 35 A CB -0.317 18.831 19.000 0.247 0.000 1.333 35 A HN 0.918 nan 8.150 nan 0.000 0.412 36 A N 1.207 124.208 122.820 0.302 0.000 2.521 36 A HA 0.398 4.718 4.320 -0.000 0.000 0.237 36 A C 0.272 178.040 177.584 0.307 0.000 1.087 36 A CA 0.324 52.532 52.037 0.285 0.000 0.777 36 A CB 0.125 19.224 19.000 0.165 0.000 1.035 36 A HN 0.692 nan 8.150 nan 0.000 0.510 37 D N 0.084 120.659 120.400 0.293 0.000 2.500 37 D HA 0.295 4.935 4.640 -0.000 0.000 0.219 37 D C 0.634 177.054 176.300 0.201 0.000 1.137 37 D CA -0.285 53.903 54.000 0.314 0.000 0.946 37 D CB 0.302 41.304 40.800 0.336 0.000 1.022 37 D HN 0.412 nan 8.370 nan 0.000 0.518 38 K N 1.393 121.883 120.400 0.149 0.000 2.442 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 38 K C 1.528 178.184 176.600 0.093 0.000 1.044 38 K CA 0.702 57.041 56.287 0.087 0.000 0.948 38 K CB 0.406 32.943 32.500 0.061 0.000 0.762 38 K HN 0.355 nan 8.250 nan 0.000 0.472 39 E N 0.511 120.787 120.200 0.128 0.000 2.021 39 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 39 E C 1.832 178.514 176.600 0.138 0.000 0.980 39 E CA 1.367 57.839 56.400 0.120 0.000 0.803 39 E CB 0.151 29.926 29.700 0.126 0.000 0.766 39 E HN 0.358 nan 8.360 nan 0.000 0.449 40 S N -0.535 115.275 115.700 0.182 0.000 2.345 40 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 40 S C 2.187 176.966 174.600 0.298 0.000 1.031 40 S CA 1.350 59.679 58.200 0.215 0.000 0.984 40 S CB -0.854 62.474 63.200 0.214 0.000 0.874 40 S HN 0.160 nan 8.310 nan 0.000 0.451 41 T N 2.223 116.970 114.554 0.322 0.000 2.680 41 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 41 T C 1.939 176.718 174.700 0.132 0.000 1.033 41 T CA 2.148 64.365 62.100 0.194 0.000 1.152 41 T CB -0.636 68.210 68.868 -0.037 0.000 0.859 41 T HN 0.560 nan 8.240 nan 0.000 0.452 42 Q N 1.345 121.201 119.800 0.093 0.000 2.020 42 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 42 Q C 2.152 178.232 176.000 0.135 0.000 0.982 42 Q CA 1.953 57.798 55.803 0.071 0.000 0.838 42 Q CB -0.382 28.390 28.738 0.058 0.000 0.899 42 Q HN 0.494 nan 8.270 nan 0.000 0.423 43 K N -0.827 119.670 120.400 0.162 0.000 2.097 43 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 43 K C 1.869 178.623 176.600 0.257 0.000 1.049 43 K CA 1.091 57.483 56.287 0.175 0.000 0.933 43 K CB -0.332 32.255 32.500 0.145 0.000 0.717 43 K HN 0.284 nan 8.250 nan 0.000 0.442 44 A N 1.608 124.620 122.820 0.319 0.000 1.851 44 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 44 A C 2.088 180.003 177.584 0.551 0.000 1.195 44 A CA 1.664 53.963 52.037 0.437 0.000 0.622 44 A CB -0.785 18.544 19.000 0.549 0.000 0.831 44 A HN 0.346 nan 8.150 nan 0.000 0.444 45 I N -0.081 120.821 120.570 0.553 0.000 2.181 45 I HA -0.347 3.823 4.170 -0.000 0.000 0.247 45 I C 2.043 178.316 176.117 0.260 0.000 1.081 45 I CA 1.944 63.483 61.300 0.399 0.000 1.340 45 I CB -0.540 37.497 38.000 0.063 0.000 1.036 45 I HN 0.372 nan 8.210 nan 0.000 0.417 46 D N 0.670 121.191 120.400 0.201 0.000 2.104 46 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 46 D C 2.082 178.460 176.300 0.131 0.000 0.994 46 D CA 1.726 55.810 54.000 0.140 0.000 0.830 46 D CB -0.588 40.284 40.800 0.120 0.000 0.959 46 D HN 0.451 nan 8.370 nan 0.000 0.452 47 G N 0.595 109.502 108.800 0.178 0.000 2.442 47 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 47 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 47 G C 1.888 176.780 174.900 -0.013 0.000 1.141 47 G CA 0.788 45.918 45.100 0.051 0.000 0.763 47 G HN 0.237 nan 8.290 nan 0.000 0.554 48 V N 0.626 120.604 119.914 0.107 0.000 2.239 48 V HA -0.146 3.974 4.120 -0.000 0.000 0.242 48 V C 3.111 179.254 176.094 0.081 0.000 1.038 48 V CA 2.376 64.731 62.300 0.092 0.000 1.002 48 V CB -0.933 31.018 31.823 0.212 0.000 0.641 48 V HN 0.405 nan 8.190 nan 0.000 0.449 49 T N 0.591 115.213 114.554 0.113 0.000 2.668 49 T HA -0.326 4.024 4.350 -0.000 0.000 0.265 49 T C 1.852 176.578 174.700 0.045 0.000 1.041 49 T CA 2.258 64.403 62.100 0.076 0.000 1.160 49 T CB -0.502 68.409 68.868 0.072 0.000 0.857 49 T HN 0.369 nan 8.240 nan 0.000 0.455 50 N N 0.562 119.283 118.700 0.034 0.000 2.142 50 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 50 N C 1.811 177.319 175.510 -0.003 0.000 1.023 50 N CA 1.164 54.221 53.050 0.012 0.000 0.852 50 N CB -0.241 38.249 38.487 0.005 0.000 0.998 50 N HN 0.457 nan 8.380 nan 0.000 0.424 51 K N 0.409 120.798 120.400 -0.019 0.000 2.026 51 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 51 K C 1.797 178.393 176.600 -0.007 0.000 1.048 51 K CA 1.238 57.506 56.287 -0.032 0.000 0.929 51 K CB -0.033 32.429 32.500 -0.063 0.000 0.713 51 K HN -0.052 nan 8.250 nan 0.000 0.439 52 V N 1.501 121.421 119.914 0.010 0.000 2.255 52 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 52 V C 1.761 177.863 176.094 0.014 0.000 1.051 52 V CA 2.330 64.641 62.300 0.018 0.000 1.018 52 V CB -0.836 31.006 31.823 0.032 0.000 0.641 52 V HN 0.435 nan 8.190 nan 0.000 0.445 53 N N -0.556 118.153 118.700 0.014 0.000 2.635 53 N HA -0.111 4.628 4.740 -0.000 0.000 0.191 53 N C 1.809 177.324 175.510 0.008 0.000 1.155 53 N CA 0.870 53.926 53.050 0.011 0.000 0.927 53 N CB -0.023 38.471 38.487 0.012 0.000 0.976 53 N HN 0.403 nan 8.380 nan 0.000 0.448 54 S N -0.613 115.090 115.700 0.005 0.000 2.468 54 S HA 0.203 4.673 4.470 -0.000 0.000 0.226 54 S C 1.572 176.179 174.600 0.012 0.000 1.051 54 S CA 0.045 58.248 58.200 0.005 0.000 0.943 54 S CB 0.183 63.380 63.200 -0.005 0.000 0.810 54 S HN 0.196 nan 8.310 nan 0.000 0.509 55 I N 1.320 121.898 120.570 0.013 0.000 2.235 55 I HA -0.062 4.108 4.170 -0.000 0.000 0.241 55 I C 2.060 178.190 176.117 0.022 0.000 1.085 55 I CA 0.927 62.241 61.300 0.023 0.000 1.378 55 I CB -0.398 37.615 38.000 0.022 0.000 1.076 55 I HN 0.248 nan 8.210 nan 0.000 0.415 56 I N 1.308 121.886 120.570 0.013 0.000 2.145 56 I HA -0.366 3.804 4.170 -0.000 0.000 0.244 56 I C 1.813 177.929 176.117 -0.001 0.000 1.075 56 I CA 1.803 63.106 61.300 0.005 0.000 1.332 56 I CB -0.585 37.417 38.000 0.003 0.000 1.033 56 I HN 0.264 nan 8.210 nan 0.000 0.410 57 D N 0.322 120.725 120.400 0.004 0.000 2.310 57 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 57 D C 1.991 178.294 176.300 0.006 0.000 0.965 57 D CA 0.808 54.809 54.000 0.001 0.000 0.879 57 D CB -0.070 40.733 40.800 0.005 0.000 0.921 57 D HN 0.116 nan 8.370 nan 0.000 0.510 58 K N -0.298 120.114 120.400 0.020 0.000 2.296 58 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 58 K C 0.630 177.239 176.600 0.016 0.000 1.048 58 K CA 0.543 56.855 56.287 0.041 0.000 0.966 58 K CB 0.254 32.801 32.500 0.078 0.000 0.754 58 K HN 0.079 nan 8.250 nan 0.000 0.466 59 M N 0.379 119.965 119.600 -0.023 0.000 3.007 59 M HA 0.214 4.694 4.480 -0.000 0.000 0.288 59 M C -0.248 175.980 176.300 -0.121 0.000 1.246 59 M CA 0.304 55.539 55.300 -0.108 0.000 1.040 59 M CB -0.749 31.802 32.600 -0.081 0.000 1.254 59 M HN 0.076 nan 8.290 nan 0.000 0.517 60 N N 0.289 118.933 118.700 -0.092 0.000 2.499 60 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 60 N C 0.992 176.440 175.510 -0.104 0.000 1.034 60 N CA 0.613 53.609 53.050 -0.089 0.000 0.882 60 N CB 0.421 38.877 38.487 -0.052 0.000 1.125 60 N HN 0.368 nan 8.380 nan 0.000 0.436 61 T N -0.796 113.709 114.554 -0.082 0.000 3.509 61 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 61 T C 0.409 175.029 174.700 -0.134 0.000 1.076 61 T CA 0.019 62.080 62.100 -0.066 0.000 0.966 61 T CB -0.055 68.812 68.868 -0.002 0.000 1.046 61 T HN 0.104 nan 8.240 nan 0.000 0.591 62 Q N 0.619 120.246 119.800 -0.288 0.000 2.318 62 Q HA 0.394 4.734 4.340 -0.000 0.000 0.222 62 Q C -0.726 175.040 176.000 -0.389 0.000 1.003 62 Q CA -0.869 54.564 55.803 -0.618 0.000 0.936 62 Q CB 0.682 28.960 28.738 -0.766 0.000 1.204 62 Q HN 0.520 nan 8.270 nan 0.000 0.524 63 F N 2.048 121.613 119.950 -0.642 0.000 2.427 63 F HA 0.155 4.682 4.527 -0.000 0.000 0.352 63 F C -0.066 175.588 175.800 -0.243 0.000 1.100 63 F CA -0.285 57.528 58.000 -0.311 0.000 1.191 63 F CB 0.596 39.518 39.000 -0.129 0.000 1.128 63 F HN 0.378 nan 8.300 nan 0.000 0.533 64 E N 4.035 123.724 120.200 -0.851 0.000 2.314 64 E HA 0.568 4.918 4.350 -0.000 0.000 0.262 64 E C -0.974 174.969 176.600 -1.094 0.000 1.093 64 E CA -0.718 55.244 56.400 -0.730 0.000 0.908 64 E CB 1.533 30.978 29.700 -0.425 0.000 1.091 64 E HN 0.670 nan 8.360 nan 0.000 0.425 65 A N 1.419 123.909 122.820 -0.550 0.000 2.745 65 A HA 0.335 4.655 4.320 -0.000 0.000 0.301 65 A C -0.130 177.366 177.584 -0.147 0.000 1.188 65 A CA -0.760 51.073 52.037 -0.340 0.000 0.746 65 A CB 0.060 18.974 19.000 -0.143 0.000 1.207 65 A HN 0.338 nan 8.150 nan 0.000 0.432 66 V N 0.547 120.389 119.914 -0.120 0.000 2.924 66 V HA 0.751 4.871 4.120 -0.000 0.000 0.305 66 V C 0.733 176.815 176.094 -0.021 0.000 1.073 66 V CA 0.235 62.496 62.300 -0.065 0.000 1.098 66 V CB 0.941 32.727 31.823 -0.061 0.000 1.000 66 V HN 1.105 nan 8.190 nan 0.000 0.484 67 G N 3.016 111.804 108.800 -0.020 0.000 2.372 67 G HA2 0.612 4.572 3.960 -0.000 0.000 0.283 67 G HA3 0.612 4.572 3.960 -0.000 0.000 0.283 67 G C -0.386 174.498 174.900 -0.027 0.000 1.177 67 G CA -0.824 44.274 45.100 -0.004 0.000 0.842 67 G HN 0.896 nan 8.290 nan 0.000 0.503 68 R N 0.621 121.107 120.500 -0.022 0.000 2.621 68 R HA 0.334 4.674 4.340 -0.000 0.000 0.284 68 R C -1.201 174.960 176.300 -0.231 0.000 0.998 68 R CA -0.749 55.267 56.100 -0.139 0.000 0.895 68 R CB 2.522 32.746 30.300 -0.128 0.000 1.195 68 R HN 0.592 nan 8.270 nan 0.000 0.450 69 E N 2.198 122.168 120.200 -0.383 0.000 2.166 69 E HA 0.417 4.767 4.350 -0.000 0.000 0.275 69 E C -1.405 174.881 176.600 -0.524 0.000 0.941 69 E CA -0.257 55.974 56.400 -0.281 0.000 0.784 69 E CB 0.843 30.448 29.700 -0.158 0.000 1.115 69 E HN 0.260 nan 8.360 nan 0.000 0.399 70 F N 1.776 121.735 119.950 0.015 0.000 2.611 70 F HA 0.387 4.914 4.527 -0.000 0.000 0.324 70 F C 0.683 176.490 175.800 0.012 0.000 1.061 70 F CA -0.958 57.050 58.000 0.014 0.000 0.954 70 F CB 1.560 40.570 39.000 0.017 0.000 1.301 70 F HN 0.394 nan 8.300 nan 0.000 0.482 71 N N 0.767 119.621 118.700 0.257 0.000 2.434 71 N HA 0.028 4.768 4.740 -0.000 0.000 0.266 71 N C 0.421 175.996 175.510 0.110 0.000 1.223 71 N CA -0.237 52.893 53.050 0.134 0.000 0.972 71 N CB 0.983 39.537 38.487 0.112 0.000 1.207 71 N HN 0.885 nan 8.380 nan 0.000 0.525 72 N N 1.497 120.237 118.700 0.068 0.000 2.459 72 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 72 N C 0.740 176.271 175.510 0.034 0.000 1.046 72 N CA 0.455 53.534 53.050 0.047 0.000 0.904 72 N CB 0.169 38.677 38.487 0.035 0.000 0.964 72 N HN 0.523 nan 8.380 nan 0.000 0.444 73 L N 0.584 121.829 121.223 0.037 0.000 2.965 73 L HA 0.267 4.607 4.340 -0.000 0.000 0.254 73 L C -0.022 176.864 176.870 0.026 0.000 1.220 73 L CA 0.056 54.911 54.840 0.025 0.000 1.023 73 L CB 0.444 42.516 42.059 0.022 0.000 1.355 73 L HN 0.053 nan 8.230 nan 0.000 0.545 74 E N -0.448 119.776 120.200 0.041 0.000 2.815 74 E HA 0.070 4.420 4.350 -0.000 0.000 0.211 74 E C 1.005 177.576 176.600 -0.049 0.000 1.004 74 E CA -0.220 56.194 56.400 0.024 0.000 1.173 74 E CB 0.701 30.477 29.700 0.128 0.000 1.163 74 E HN 0.093 nan 8.360 nan 0.000 0.449 75 R N 1.785 122.263 120.500 -0.037 0.000 2.148 75 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 75 R C 2.157 178.393 176.300 -0.107 0.000 1.103 75 R CA 1.515 57.583 56.100 -0.053 0.000 0.983 75 R CB 0.032 30.318 30.300 -0.024 0.000 0.874 75 R HN 0.182 nan 8.270 nan 0.000 0.451 76 R N 0.249 120.680 120.500 -0.115 0.000 2.265 76 R HA 0.079 4.419 4.340 -0.000 0.000 0.194 76 R C 1.845 178.037 176.300 -0.180 0.000 0.931 76 R CA 0.969 56.997 56.100 -0.120 0.000 1.032 76 R CB -0.399 29.857 30.300 -0.075 0.000 0.980 76 R HN 0.441 nan 8.270 nan 0.000 0.497 77 I N -0.855 119.558 120.570 -0.262 0.000 3.030 77 I HA 0.081 4.251 4.170 -0.000 0.000 0.270 77 I C 2.118 177.749 176.117 -0.809 0.000 1.211 77 I CA 0.824 61.895 61.300 -0.382 0.000 1.479 77 I CB -0.188 37.651 38.000 -0.270 0.000 1.105 77 I HN 0.154 nan 8.210 nan 0.000 0.447 78 E N 1.986 121.610 120.200 -0.961 0.000 2.209 78 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 78 E C 1.732 178.122 176.600 -0.350 0.000 0.993 78 E CA 1.901 57.771 56.400 -0.883 0.000 0.819 78 E CB -0.153 29.362 29.700 -0.309 0.000 0.745 78 E HN 0.724 nan 8.360 nan 0.000 0.477 79 N N -0.264 118.284 118.700 -0.254 0.000 2.368 79 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 79 N C 1.968 177.418 175.510 -0.099 0.000 1.021 79 N CA 0.572 53.547 53.050 -0.124 0.000 0.875 79 N CB -0.105 38.325 38.487 -0.095 0.000 1.020 79 N HN 0.201 nan 8.380 nan 0.000 0.433 80 L N 0.793 121.942 121.223 -0.123 0.000 2.081 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 80 L C 1.908 178.759 176.870 -0.032 0.000 1.080 80 L CA 1.767 56.563 54.840 -0.074 0.000 0.754 80 L CB -0.628 41.386 42.059 -0.075 0.000 0.893 80 L HN 0.350 nan 8.230 nan 0.000 0.433 81 N N -0.435 118.238 118.700 -0.044 0.000 2.062 81 N HA -0.296 4.444 4.740 -0.000 0.000 0.191 81 N C 1.950 177.515 175.510 0.092 0.000 1.042 81 N CA 1.454 54.548 53.050 0.074 0.000 0.845 81 N CB -0.167 38.417 38.487 0.162 0.000 1.024 81 N HN 0.129 nan 8.380 nan 0.000 0.424 82 K N 1.122 121.553 120.400 0.052 0.000 2.089 82 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 82 K C 1.534 178.163 176.600 0.048 0.000 1.048 82 K CA 1.514 57.838 56.287 0.062 0.000 0.926 82 K CB -0.051 32.468 32.500 0.032 0.000 0.714 82 K HN 0.130 nan 8.250 nan 0.000 0.448 83 K N -0.204 120.204 120.400 0.013 0.000 2.296 83 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 83 K C 1.993 178.577 176.600 -0.028 0.000 1.048 83 K CA 0.966 57.245 56.287 -0.013 0.000 0.966 83 K CB -0.068 32.410 32.500 -0.038 0.000 0.754 83 K HN 0.382 nan 8.250 nan 0.000 0.466 84 M N 0.878 120.485 119.600 0.012 0.000 2.134 84 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 84 M C 1.489 177.858 176.300 0.116 0.000 1.076 84 M CA 1.654 56.958 55.300 0.008 0.000 1.143 84 M CB -0.043 32.629 32.600 0.119 0.000 1.346 84 M HN 0.022 nan 8.290 nan 0.000 0.421 85 E N 0.298 120.645 120.200 0.246 0.000 2.160 85 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 85 E C 0.525 177.280 176.600 0.258 0.000 0.991 85 E CA 1.074 57.691 56.400 0.362 0.000 0.810 85 E CB -0.120 29.756 29.700 0.294 0.000 0.742 85 E HN 0.569 nan 8.360 nan 0.000 0.466 86 D N -0.697 119.782 120.400 0.131 0.000 2.352 86 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 86 D C 1.044 177.346 176.300 0.004 0.000 1.148 86 D CA 0.176 54.224 54.000 0.081 0.000 0.844 86 D CB 0.548 41.379 40.800 0.052 0.000 0.933 86 D HN 0.232 nan 8.370 nan 0.000 0.507 87 G N -0.917 107.844 108.800 -0.066 0.000 2.780 87 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.198 87 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.198 87 G C 1.140 175.847 174.900 -0.322 0.000 1.067 87 G CA -0.193 44.751 45.100 -0.261 0.000 0.765 87 G HN 0.148 nan 8.290 nan 0.000 0.581 88 F N 1.221 121.131 119.950 -0.067 0.000 2.234 88 F HA 0.232 4.759 4.527 -0.000 0.000 0.296 88 F C 2.463 178.394 175.800 0.219 0.000 1.089 88 F CA 0.499 58.467 58.000 -0.053 0.000 1.343 88 F CB -0.069 38.714 39.000 -0.363 0.000 1.040 88 F HN -0.033 nan 8.300 nan 0.000 0.498 89 L N -0.118 121.346 121.223 0.401 0.000 2.201 89 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 89 L C 1.431 178.438 176.870 0.228 0.000 1.105 89 L CA 1.424 56.469 54.840 0.341 0.000 0.775 89 L CB -0.734 41.480 42.059 0.260 0.000 0.913 89 L HN 0.169 nan 8.230 nan 0.000 0.440 90 D N -0.553 119.925 120.400 0.131 0.000 2.091 90 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 90 D C 2.271 178.614 176.300 0.073 0.000 0.980 90 D CA 0.780 54.826 54.000 0.077 0.000 0.831 90 D CB -0.043 40.758 40.800 0.002 0.000 0.987 90 D HN -0.083 nan 8.370 nan 0.000 0.460 91 V N 0.310 120.211 119.914 -0.021 0.000 2.214 91 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 91 V C 1.913 178.007 176.094 -0.001 0.000 1.051 91 V CA 1.891 64.121 62.300 -0.117 0.000 1.003 91 V CB -0.675 30.960 31.823 -0.313 0.000 0.635 91 V HN 0.403 nan 8.190 nan 0.000 0.447 92 W N -0.173 121.219 121.300 0.155 0.000 2.325 92 W HA -0.218 4.442 4.660 -0.000 0.000 0.299 92 W C 2.701 179.300 176.519 0.134 0.000 1.215 92 W CA 1.687 59.125 57.345 0.154 0.000 1.244 92 W CB -1.034 28.527 29.460 0.169 0.000 1.140 92 W HN 0.175 nan 8.180 nan 0.000 0.523 93 T N -0.282 114.472 114.554 0.334 0.000 2.607 93 T HA -0.356 3.994 4.350 -0.000 0.000 0.267 93 T C 1.393 176.211 174.700 0.196 0.000 1.049 93 T CA 1.968 64.202 62.100 0.224 0.000 1.162 93 T CB -0.868 68.107 68.868 0.177 0.000 0.863 93 T HN 0.316 nan 8.240 nan 0.000 0.424 94 Y N 1.889 122.221 120.300 0.054 0.000 2.097 94 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 94 Y C 2.286 178.198 175.900 0.021 0.000 1.152 94 Y CA 1.948 60.059 58.100 0.018 0.000 1.136 94 Y CB -0.621 37.826 38.460 -0.022 0.000 0.975 94 Y HN 0.301 nan 8.280 nan 0.000 0.498 95 N N 0.116 118.993 118.700 0.294 0.000 2.137 95 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 95 N C 1.882 177.444 175.510 0.087 0.000 1.017 95 N CA 0.792 53.939 53.050 0.162 0.000 0.859 95 N CB -0.296 38.252 38.487 0.102 0.000 1.002 95 N HN 0.540 nan 8.380 nan 0.000 0.428 96 A N 1.433 124.335 122.820 0.137 0.000 1.832 96 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 96 A C 1.957 179.545 177.584 0.006 0.000 1.204 96 A CA 1.142 53.240 52.037 0.100 0.000 0.606 96 A CB -0.720 18.362 19.000 0.136 0.000 0.849 96 A HN 0.176 nan 8.150 nan 0.000 0.445 97 E N -0.527 119.661 120.200 -0.019 0.000 2.068 97 E HA -0.282 4.068 4.350 -0.000 0.000 0.207 97 E C 1.994 178.512 176.600 -0.137 0.000 1.032 97 E CA 1.858 58.216 56.400 -0.071 0.000 0.839 97 E CB -0.369 29.286 29.700 -0.075 0.000 0.758 97 E HN 0.603 nan 8.360 nan 0.000 0.457 98 L N 0.503 121.560 121.223 -0.278 0.000 2.201 98 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 98 L C 2.244 179.021 176.870 -0.154 0.000 1.105 98 L CA 0.676 55.338 54.840 -0.297 0.000 0.775 98 L CB -0.093 41.618 42.059 -0.580 0.000 0.913 98 L HN 0.170 nan 8.230 nan 0.000 0.440 99 L N -0.403 120.760 121.223 -0.100 0.000 1.994 99 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 99 L C 2.377 179.226 176.870 -0.035 0.000 1.071 99 L CA 2.103 56.919 54.840 -0.040 0.000 0.745 99 L CB -0.774 41.289 42.059 0.006 0.000 0.892 99 L HN 0.150 nan 8.230 nan 0.000 0.431 100 V N -0.551 119.344 119.914 -0.031 0.000 2.233 100 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 100 V C 2.591 178.668 176.094 -0.030 0.000 1.050 100 V CA 1.859 64.146 62.300 -0.021 0.000 1.010 100 V CB -0.873 30.942 31.823 -0.013 0.000 0.637 100 V HN 0.372 nan 8.190 nan 0.000 0.444 101 L N -1.114 120.082 121.223 -0.045 0.000 2.081 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 101 L C 2.385 179.234 176.870 -0.035 0.000 1.080 101 L CA 2.086 56.900 54.840 -0.042 0.000 0.754 101 L CB -0.641 41.383 42.059 -0.059 0.000 0.893 101 L HN 0.279 nan 8.230 nan 0.000 0.433 102 M N -1.960 117.616 119.600 -0.041 0.000 2.506 102 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 102 M C 1.481 177.764 176.300 -0.027 0.000 1.104 102 M CA 0.772 56.053 55.300 -0.032 0.000 1.112 102 M CB 0.143 32.722 32.600 -0.034 0.000 1.401 102 M HN 0.155 nan 8.290 nan 0.000 0.473 103 E N -0.349 119.834 120.200 -0.028 0.000 2.389 103 E HA 0.041 4.391 4.350 -0.000 0.000 0.199 103 E C 1.223 177.807 176.600 -0.026 0.000 0.978 103 E CA 0.252 56.633 56.400 -0.032 0.000 0.912 103 E CB 0.031 29.712 29.700 -0.033 0.000 0.907 103 E HN 0.403 nan 8.360 nan 0.000 0.494 104 N N 1.836 120.526 118.700 -0.016 0.000 2.039 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 104 N C 1.682 177.190 175.510 -0.003 0.000 1.044 104 N CA 1.055 54.101 53.050 -0.006 0.000 0.847 104 N CB -0.306 38.178 38.487 -0.006 0.000 1.030 104 N HN 0.265 nan 8.380 nan 0.000 0.422 105 E N 0.985 121.182 120.200 -0.006 0.000 2.097 105 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 105 E C 1.876 178.480 176.600 0.007 0.000 1.000 105 E CA 0.991 57.392 56.400 0.002 0.000 0.804 105 E CB 0.083 29.782 29.700 -0.002 0.000 0.740 105 E HN 0.280 nan 8.360 nan 0.000 0.454 106 R N -0.437 120.059 120.500 -0.008 0.000 2.073 106 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 106 R C 2.445 178.737 176.300 -0.014 0.000 1.134 106 R CA 1.836 57.925 56.100 -0.018 0.000 0.952 106 R CB -0.547 29.721 30.300 -0.054 0.000 0.850 106 R HN 0.220 nan 8.270 nan 0.000 0.433 107 T N 1.868 116.408 114.554 -0.024 0.000 2.833 107 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 107 T C 1.882 176.624 174.700 0.070 0.000 1.054 107 T CA 0.899 62.995 62.100 -0.007 0.000 1.135 107 T CB -0.053 68.816 68.868 0.001 0.000 0.869 107 T HN 0.152 nan 8.240 nan 0.000 0.466 108 L N 0.769 122.036 121.223 0.072 0.000 2.068 108 L HA -0.014 4.326 4.340 -0.000 0.000 0.204 108 L C 2.233 179.138 176.870 0.058 0.000 1.076 108 L CA 1.159 56.049 54.840 0.085 0.000 0.753 108 L CB -0.644 41.436 42.059 0.035 0.000 0.910 108 L HN 0.139 nan 8.230 nan 0.000 0.439 109 D N -0.216 120.214 120.400 0.051 0.000 2.350 109 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 109 D C 1.775 178.059 176.300 -0.027 0.000 0.968 109 D CA 0.777 54.804 54.000 0.046 0.000 0.894 109 D CB 0.051 40.915 40.800 0.107 0.000 0.909 109 D HN 0.162 nan 8.370 nan 0.000 0.520 110 F N 1.661 121.493 119.950 -0.196 0.000 2.053 110 F HA -0.147 4.380 4.527 -0.000 0.000 0.292 110 F C 2.344 177.965 175.800 -0.298 0.000 1.125 110 F CA 1.393 59.221 58.000 -0.287 0.000 1.193 110 F CB -0.505 38.307 39.000 -0.314 0.000 0.996 110 F HN 0.030 nan 8.300 nan 0.000 0.470 111 H N -0.378 118.563 119.070 -0.214 0.000 2.492 111 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 111 H C 1.841 176.997 175.328 -0.286 0.000 1.095 111 H CA 1.572 57.459 56.048 -0.268 0.000 1.281 111 H CB -0.519 29.115 29.762 -0.215 0.000 1.374 111 H HN 0.371 nan 8.280 nan 0.000 0.545 112 D N 0.083 120.398 120.400 -0.141 0.000 2.123 112 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 112 D C 2.093 178.226 176.300 -0.279 0.000 0.976 112 D CA 0.815 54.721 54.000 -0.157 0.000 0.831 112 D CB 0.291 41.062 40.800 -0.048 0.000 0.974 112 D HN 0.144 nan 8.370 nan 0.000 0.469 113 S N 0.425 115.814 115.700 -0.518 0.000 2.345 113 S HA -0.108 4.362 4.470 -0.000 0.000 0.219 113 S C 1.680 175.991 174.600 -0.481 0.000 1.031 113 S CA 0.754 58.547 58.200 -0.678 0.000 0.984 113 S CB -0.389 62.181 63.200 -1.050 0.000 0.874 113 S HN 0.276 nan 8.310 nan 0.000 0.451 114 N N 1.460 119.797 118.700 -0.605 0.000 2.111 114 N HA -0.137 4.603 4.740 -0.000 0.000 0.197 114 N C 1.529 176.593 175.510 -0.742 0.000 1.011 114 N CA 1.304 53.930 53.050 -0.706 0.000 0.880 114 N CB -0.841 37.098 38.487 -0.914 0.000 1.031 114 N HN 0.219 nan 8.380 nan 0.000 0.444 115 V N 0.813 120.316 119.914 -0.684 0.000 2.346 115 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 115 V C 2.399 178.389 176.094 -0.172 0.000 1.037 115 V CA 1.187 63.214 62.300 -0.455 0.000 1.029 115 V CB -0.409 31.204 31.823 -0.350 0.000 0.663 115 V HN 0.321 nan 8.190 nan 0.000 0.454 116 K N 0.597 120.934 120.400 -0.104 0.000 2.057 116 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 116 K C 1.892 178.590 176.600 0.163 0.000 1.049 116 K CA 1.795 58.149 56.287 0.112 0.000 0.931 116 K CB -0.279 32.334 32.500 0.189 0.000 0.714 116 K HN 0.435 nan 8.250 nan 0.000 0.440 117 N N 1.480 120.202 118.700 0.036 0.000 2.171 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 117 N C 1.792 177.346 175.510 0.073 0.000 1.021 117 N CA 0.681 53.764 53.050 0.054 0.000 0.854 117 N CB -0.532 37.943 38.487 -0.019 0.000 0.994 117 N HN 0.094 nan 8.380 nan 0.000 0.426 118 L N 0.543 121.772 121.223 0.009 0.000 2.010 118 L HA -0.261 4.079 4.340 -0.000 0.000 0.219 118 L C 2.180 179.146 176.870 0.159 0.000 1.077 118 L CA 1.723 56.587 54.840 0.040 0.000 0.773 118 L CB -1.033 40.984 42.059 -0.069 0.000 0.892 118 L HN 0.245 nan 8.230 nan 0.000 0.436 119 Y N 0.131 120.486 120.300 0.091 0.000 2.207 119 Y HA -0.287 4.263 4.550 -0.000 0.000 0.287 119 Y C 2.132 178.165 175.900 0.220 0.000 1.156 119 Y CA 2.133 60.362 58.100 0.217 0.000 1.182 119 Y CB -0.281 38.346 38.460 0.279 0.000 0.979 119 Y HN 0.374 nan 8.280 nan 0.000 0.521 120 D N -0.090 120.444 120.400 0.224 0.000 2.149 120 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 120 D C 2.016 178.333 176.300 0.028 0.000 0.972 120 D CA 1.136 55.198 54.000 0.103 0.000 0.835 120 D CB -0.246 40.635 40.800 0.135 0.000 0.966 120 D HN 0.334 nan 8.370 nan 0.000 0.476 121 K N 0.521 120.949 120.400 0.048 0.000 2.097 121 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 121 K C 1.840 178.425 176.600 -0.025 0.000 1.049 121 K CA 0.643 56.948 56.287 0.029 0.000 0.933 121 K CB 0.145 32.682 32.500 0.063 0.000 0.717 121 K HN -0.055 nan 8.250 nan 0.000 0.442 122 V N 0.895 120.777 119.914 -0.055 0.000 2.358 122 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 122 V C 2.440 178.264 176.094 -0.450 0.000 1.047 122 V CA 1.736 63.894 62.300 -0.236 0.000 1.035 122 V CB -0.501 31.185 31.823 -0.228 0.000 0.658 122 V HN 0.354 nan 8.190 nan 0.000 0.452 123 R N -0.305 119.995 120.500 -0.334 0.000 2.092 123 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 123 R C 2.299 178.518 176.300 -0.134 0.000 1.119 123 R CA 1.267 57.228 56.100 -0.231 0.000 0.970 123 R CB -0.213 30.066 30.300 -0.035 0.000 0.864 123 R HN 0.436 nan 8.270 nan 0.000 0.440 124 L N 0.491 121.664 121.223 -0.084 0.000 2.017 124 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 124 L C 2.611 179.463 176.870 -0.030 0.000 1.073 124 L CA 1.611 56.428 54.840 -0.038 0.000 0.745 124 L CB -0.382 41.671 42.059 -0.010 0.000 0.894 124 L HN 0.313 nan 8.230 nan 0.000 0.432 125 Q N -0.205 119.571 119.800 -0.041 0.000 1.993 125 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 125 Q C 0.569 176.606 176.000 0.061 0.000 0.984 125 Q CA 1.113 56.943 55.803 0.045 0.000 0.837 125 Q CB -0.102 28.644 28.738 0.014 0.000 0.902 125 Q HN 0.365 nan 8.270 nan 0.000 0.423 126 L N 1.815 122.911 121.223 -0.212 0.000 2.328 126 L HA 0.161 4.501 4.340 -0.000 0.000 0.280 126 L C 0.764 177.588 176.870 -0.077 0.000 1.111 126 L CA -0.229 54.469 54.840 -0.236 0.000 0.909 126 L CB 0.427 42.096 42.059 -0.649 0.000 1.277 126 L HN 0.133 nan 8.230 nan 0.000 0.433 127 R N 1.085 121.677 120.500 0.153 0.000 1.583 127 R HA 0.009 4.349 4.340 -0.000 0.000 0.125 127 R C 0.958 177.340 176.300 0.136 0.000 0.977 127 R CA 0.794 56.963 56.100 0.115 0.000 1.738 127 R CB -0.064 30.282 30.300 0.078 0.000 0.679 127 R HN 0.566 nan 8.270 nan 0.000 0.652 128 D N 0.575 121.109 120.400 0.223 0.000 2.363 128 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 128 D C 0.667 177.102 176.300 0.225 0.000 1.020 128 D CA 0.298 54.422 54.000 0.207 0.000 0.892 128 D CB -0.401 40.539 40.800 0.234 0.000 0.900 128 D HN 0.170 nan 8.370 nan 0.000 0.531 129 N N 0.873 119.695 118.700 0.203 0.000 2.309 129 N HA -0.003 4.737 4.740 -0.000 0.000 0.182 129 N C 0.507 175.855 175.510 -0.269 0.000 1.018 129 N CA 0.698 53.837 53.050 0.148 0.000 0.876 129 N CB 0.130 38.743 38.487 0.210 0.000 0.972 129 N HN 0.306 nan 8.380 nan 0.000 0.434 130 A N -0.308 122.269 122.820 -0.405 0.000 2.469 130 A HA 0.527 4.847 4.320 -0.000 0.000 0.299 130 A C -0.641 176.677 177.584 -0.443 0.000 1.098 130 A CA -0.709 50.962 52.037 -0.609 0.000 0.737 130 A CB 1.436 20.126 19.000 -0.518 0.000 1.312 130 A HN -0.023 nan 8.150 nan 0.000 0.414 131 K N 1.694 121.842 120.400 -0.419 0.000 2.231 131 K HA 0.132 4.452 4.320 -0.000 0.000 0.275 131 K C -0.255 176.279 176.600 -0.110 0.000 1.105 131 K CA -0.079 56.103 56.287 -0.175 0.000 0.931 131 K CB 0.681 33.132 32.500 -0.081 0.000 1.296 131 K HN 0.777 nan 8.250 nan 0.000 0.446 132 E N 4.107 124.251 120.200 -0.095 0.000 2.481 132 E HA -0.145 4.205 4.350 -0.000 0.000 0.240 132 E C 0.712 177.206 176.600 -0.177 0.000 1.193 132 E CA -0.237 56.020 56.400 -0.238 0.000 0.955 132 E CB 0.295 29.885 29.700 -0.184 0.000 1.006 132 E HN 0.449 nan 8.360 nan 0.000 0.483 133 L N 4.461 125.581 121.223 -0.172 0.000 2.201 133 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 133 L C 1.597 178.429 176.870 -0.063 0.000 1.105 133 L CA 2.198 56.990 54.840 -0.080 0.000 0.775 133 L CB -0.080 41.953 42.059 -0.043 0.000 0.913 133 L HN 0.879 nan 8.230 nan 0.000 0.440 134 G N -1.034 107.715 108.800 -0.085 0.000 2.238 134 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 134 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 134 G C 0.787 175.688 174.900 0.001 0.000 0.996 134 G CA 0.436 45.495 45.100 -0.069 0.000 0.632 134 G HN 0.594 nan 8.290 nan 0.000 0.503 135 N N 0.268 118.992 118.700 0.040 0.000 2.383 135 N HA 0.425 5.165 4.740 -0.000 0.000 0.192 135 N C 1.563 177.165 175.510 0.154 0.000 1.141 135 N CA 1.151 54.256 53.050 0.091 0.000 0.851 135 N CB 0.384 38.907 38.487 0.061 0.000 0.976 135 N HN 1.552 nan 8.380 nan 0.000 0.465 136 G N -1.376 107.554 108.800 0.216 0.000 2.163 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 136 G C -0.311 174.754 174.900 0.276 0.000 0.991 136 G CA -0.112 45.171 45.100 0.305 0.000 0.653 136 G HN 0.476 nan 8.290 nan 0.000 0.518 137 C N 0.370 119.726 119.300 0.092 0.000 2.563 137 C HA 0.865 5.325 4.460 -0.000 0.000 0.314 137 C C 0.337 175.220 174.990 -0.177 0.000 1.199 137 C CA -1.020 58.042 59.018 0.073 0.000 1.564 137 C CB 0.425 28.256 27.740 0.151 0.000 2.173 137 C HN 0.275 nan 8.230 nan 0.000 0.485 138 F N 1.750 121.694 119.950 -0.009 0.000 2.362 138 F HA 0.634 5.161 4.527 -0.000 0.000 0.340 138 F C 0.206 175.897 175.800 -0.182 0.000 1.088 138 F CA -0.426 57.469 58.000 -0.175 0.000 1.096 138 F CB 0.717 39.494 39.000 -0.371 0.000 1.486 138 F HN 0.556 nan 8.300 nan 0.000 0.500 139 E N -0.252 119.897 120.200 -0.085 0.000 2.499 139 E HA 0.288 4.638 4.350 -0.000 0.000 0.327 139 E C -1.742 174.732 176.600 -0.210 0.000 0.929 139 E CA -0.494 55.851 56.400 -0.092 0.000 0.788 139 E CB -0.097 29.602 29.700 -0.002 0.000 1.452 139 E HN 0.174 nan 8.360 nan 0.000 0.387 140 F N 1.933 121.771 119.950 -0.186 0.000 2.629 140 F HA 0.015 4.542 4.527 -0.000 0.000 0.377 140 F C 1.274 176.932 175.800 -0.238 0.000 1.101 140 F CA 0.455 58.235 58.000 -0.367 0.000 1.301 140 F CB 0.220 38.901 39.000 -0.532 0.000 1.062 140 F HN 0.579 nan 8.300 nan 0.000 0.583 141 Y N 1.242 121.530 120.300 -0.020 0.000 2.084 141 Y HA -0.176 4.374 4.550 -0.000 0.000 0.279 141 Y C 1.836 177.767 175.900 0.051 0.000 1.119 141 Y CA 0.767 58.889 58.100 0.038 0.000 1.101 141 Y CB -0.494 38.016 38.460 0.084 0.000 0.989 141 Y HN 0.501 nan 8.280 nan 0.000 0.484 142 H N 2.518 121.796 119.070 0.346 0.000 2.948 142 H HA 0.053 4.609 4.556 -0.000 0.000 0.351 142 H C -0.390 175.039 175.328 0.167 0.000 1.079 142 H CA -0.315 55.877 56.048 0.240 0.000 1.407 142 H CB 0.304 30.239 29.762 0.287 0.000 1.373 142 H HN 0.242 nan 8.280 nan 0.000 0.605 143 K N 2.225 122.760 120.400 0.225 0.000 2.339 143 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 143 K C -0.875 175.794 176.600 0.114 0.000 1.050 143 K CA -0.672 55.679 56.287 0.108 0.000 0.956 143 K CB 0.736 33.287 32.500 0.086 0.000 0.990 143 K HN 0.545 nan 8.250 nan 0.000 0.475 144 c N 5.613 124.159 118.600 -0.090 0.000 2.346 144 c HA 0.293 4.862 4.570 -0.000 0.000 0.326 144 c C -0.110 173.857 174.090 -0.205 0.000 1.224 144 c CA -0.679 55.520 56.329 -0.217 0.000 1.408 144 c CB 0.004 42.065 42.510 -0.748 0.000 2.089 144 c HN 1.107 nan 8.230 nan 0.000 0.456 145 D N 3.617 123.950 120.400 -0.111 0.000 2.398 145 D HA 0.011 4.651 4.640 -0.000 0.000 0.264 145 D C 0.780 176.988 176.300 -0.152 0.000 1.263 145 D CA -0.177 53.767 54.000 -0.094 0.000 1.037 145 D CB 0.365 41.138 40.800 -0.044 0.000 1.101 145 D HN 0.732 nan 8.370 nan 0.000 0.551 146 N N -0.731 117.890 118.700 -0.131 0.000 2.244 146 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 146 N C 1.662 177.069 175.510 -0.172 0.000 1.016 146 N CA 0.678 53.614 53.050 -0.191 0.000 0.866 146 N CB 0.111 38.523 38.487 -0.124 0.000 0.980 146 N HN 0.577 nan 8.380 nan 0.000 0.430 147 E N 0.859 120.994 120.200 -0.109 0.000 2.072 147 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 147 E C 2.200 178.745 176.600 -0.092 0.000 0.985 147 E CA 0.864 57.215 56.400 -0.082 0.000 0.801 147 E CB -0.128 29.545 29.700 -0.045 0.000 0.750 147 E HN 0.353 nan 8.360 nan 0.000 0.452 148 c N 0.580 119.119 118.600 -0.103 0.000 2.422 148 c HA -0.069 4.501 4.570 -0.000 0.000 0.279 148 c C 2.488 176.466 174.090 -0.187 0.000 1.305 148 c CA 0.477 56.727 56.329 -0.132 0.000 1.757 148 c CB -0.836 41.573 42.510 -0.168 0.000 1.962 148 c HN 0.494 nan 8.230 nan 0.000 0.499 149 M N 0.705 120.158 119.600 -0.245 0.000 2.067 149 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 149 M C 2.240 178.420 176.300 -0.200 0.000 1.069 149 M CA 1.639 56.781 55.300 -0.263 0.000 1.117 149 M CB -1.701 30.654 32.600 -0.408 0.000 1.334 149 M HN 0.458 nan 8.290 nan 0.000 0.407 150 E N 0.724 120.814 120.200 -0.183 0.000 2.136 150 E HA -0.207 4.142 4.350 -0.000 0.000 0.202 150 E C 2.045 178.592 176.600 -0.088 0.000 1.019 150 E CA 2.114 58.437 56.400 -0.129 0.000 0.819 150 E CB -0.260 29.384 29.700 -0.094 0.000 0.739 150 E HN 0.617 nan 8.360 nan 0.000 0.458 151 S N -0.061 115.606 115.700 -0.055 0.000 2.359 151 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 151 S C 2.255 176.876 174.600 0.035 0.000 1.035 151 S CA 1.792 59.993 58.200 0.001 0.000 1.018 151 S CB -0.707 62.505 63.200 0.020 0.000 0.876 151 S HN 0.099 nan 8.310 nan 0.000 0.448 152 V N 1.984 121.915 119.914 0.029 0.000 2.427 152 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 152 V C 2.920 178.923 176.094 -0.152 0.000 1.051 152 V CA 2.135 64.422 62.300 -0.022 0.000 1.048 152 V CB -0.944 30.833 31.823 -0.077 0.000 0.666 152 V HN 0.490 nan 8.190 nan 0.000 0.456 153 R N 1.446 121.794 120.500 -0.254 0.000 2.073 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 153 R C 2.098 178.292 176.300 -0.178 0.000 1.120 153 R CA 1.697 57.526 56.100 -0.452 0.000 0.967 153 R CB -0.316 29.719 30.300 -0.443 0.000 0.862 153 R HN 0.795 nan 8.270 nan 0.000 0.436 154 N N -0.856 117.798 118.700 -0.075 0.000 2.398 154 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 154 N C 0.297 175.821 175.510 0.024 0.000 1.122 154 N CA 0.941 53.990 53.050 -0.001 0.000 0.866 154 N CB 0.880 39.369 38.487 0.002 0.000 0.970 154 N HN 0.337 nan 8.380 nan 0.000 0.462 155 G N 0.661 109.473 108.800 0.020 0.000 2.140 155 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.211 155 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.211 155 G C 0.135 175.071 174.900 0.060 0.000 1.013 155 G CA 0.416 45.545 45.100 0.049 0.000 0.705 155 G HN 0.653 nan 8.290 nan 0.000 0.508 156 T N -2.523 112.068 114.554 0.062 0.000 3.630 156 T HA 0.506 4.856 4.350 -0.000 0.000 0.238 156 T C -0.094 174.656 174.700 0.083 0.000 1.195 156 T CA -0.524 61.613 62.100 0.062 0.000 1.433 156 T CB 0.248 69.134 68.868 0.031 0.000 0.940 156 T HN 0.947 nan 8.240 nan 0.000 0.641 157 Y N 1.902 122.202 120.300 0.000 0.000 2.336 157 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 157 Y C -0.039 175.893 175.900 0.053 0.000 1.211 157 Y CA -0.616 57.486 58.100 0.003 0.000 1.346 157 Y CB 0.891 39.349 38.460 -0.003 0.000 1.271 157 Y HN 0.410 nan 8.280 nan 0.000 0.538 158 D N 5.024 124.929 120.400 -0.826 0.000 2.392 158 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 158 D C -0.339 175.558 176.300 -0.672 0.000 1.074 158 D CA -0.201 53.491 54.000 -0.513 0.000 0.838 158 D CB 0.754 41.421 40.800 -0.222 0.000 1.067 158 D HN 0.806 nan 8.370 nan 0.000 0.511 159 Y N 5.009 125.118 120.300 -0.319 0.000 2.231 159 Y HA 0.111 4.661 4.550 -0.000 0.000 0.294 159 Y C -1.093 174.800 175.900 -0.011 0.000 1.120 159 Y CA 0.836 58.914 58.100 -0.037 0.000 1.141 159 Y CB -0.512 38.024 38.460 0.127 0.000 1.022 159 Y HN 0.392 nan 8.280 nan 0.000 0.523 160 P HA -0.133 nan 4.420 nan 0.000 0.236 160 P C 0.798 178.081 177.300 -0.028 0.000 1.172 160 P CA 1.467 64.630 63.100 0.106 0.000 0.759 160 P CB -0.024 31.720 31.700 0.072 0.000 0.843 161 Q N -1.884 117.849 119.800 -0.112 0.000 2.481 161 Q HA 0.015 4.355 4.340 -0.000 0.000 0.219 161 Q C 1.052 176.840 176.000 -0.352 0.000 0.920 161 Q CA 0.382 56.041 55.803 -0.239 0.000 0.915 161 Q CB -0.100 28.447 28.738 -0.318 0.000 1.057 161 Q HN 0.153 nan 8.270 nan 0.000 0.581 162 Y N 1.181 121.281 120.300 -0.333 0.000 2.553 162 Y HA -0.029 4.521 4.550 -0.000 0.000 0.303 162 Y C 2.341 178.046 175.900 -0.326 0.000 1.194 162 Y CA 0.752 58.597 58.100 -0.424 0.000 1.305 162 Y CB 0.117 38.124 38.460 -0.755 0.000 1.045 162 Y HN 0.250 nan 8.280 nan 0.000 0.514 163 S N -0.091 115.488 115.700 -0.201 0.000 2.348 163 S HA -0.230 4.240 4.470 -0.000 0.000 0.221 163 S C 1.606 176.180 174.600 -0.043 0.000 1.033 163 S CA 1.567 59.644 58.200 -0.204 0.000 1.010 163 S CB -0.414 62.756 63.200 -0.051 0.000 0.891 163 S HN 0.517 nan 8.310 nan 0.000 0.442 164 E N 1.750 121.930 120.200 -0.033 0.000 2.152 164 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 164 E C 1.993 178.602 176.600 0.014 0.000 0.983 164 E CA 0.949 57.347 56.400 -0.003 0.000 0.818 164 E CB -0.364 29.326 29.700 -0.017 0.000 0.758 164 E HN 0.763 nan 8.360 nan 0.000 0.467 165 E N 0.802 121.008 120.200 0.010 0.000 2.153 165 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 165 E C 1.902 178.591 176.600 0.148 0.000 0.988 165 E CA 1.034 57.474 56.400 0.066 0.000 0.811 165 E CB -0.069 29.674 29.700 0.072 0.000 0.746 165 E HN 0.311 nan 8.360 nan 0.000 0.466 166 A N 1.408 124.346 122.820 0.197 0.000 1.872 166 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 166 A C 2.097 179.766 177.584 0.141 0.000 1.187 166 A CA 1.553 53.768 52.037 0.297 0.000 0.614 166 A CB -0.359 18.868 19.000 0.378 0.000 0.826 166 A HN 0.268 nan 8.150 nan 0.000 0.442 167 R N -0.364 120.191 120.500 0.092 0.000 2.200 167 R HA 0.161 4.501 4.340 -0.000 0.000 0.208 167 R C 1.491 177.784 176.300 -0.010 0.000 1.033 167 R CA 1.071 57.194 56.100 0.038 0.000 1.000 167 R CB -1.181 29.162 30.300 0.070 0.000 0.906 167 R HN 0.362 nan 8.270 nan 0.000 0.462 168 L N 0.314 121.537 121.223 -0.000 0.000 2.291 168 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 168 L C 1.842 178.689 176.870 -0.039 0.000 1.120 168 L CA 1.710 56.543 54.840 -0.012 0.000 0.799 168 L CB -0.251 41.809 42.059 0.002 0.000 0.925 168 L HN 0.094 nan 8.230 nan 0.000 0.446 169 K N -0.024 120.336 120.400 -0.066 0.000 2.067 169 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 169 K C 2.238 178.691 176.600 -0.245 0.000 1.048 169 K CA 0.964 57.174 56.287 -0.128 0.000 0.954 169 K CB -0.048 32.384 32.500 -0.113 0.000 0.737 169 K HN 0.295 nan 8.250 nan 0.000 0.444 170 R N 0.896 121.185 120.500 -0.352 0.000 2.103 170 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 170 R C 2.263 178.477 176.300 -0.143 0.000 1.142 170 R CA 1.838 57.743 56.100 -0.325 0.000 0.960 170 R CB -0.232 29.944 30.300 -0.207 0.000 0.858 170 R HN 0.382 nan 8.270 nan 0.000 0.439 171 E N 0.820 120.966 120.200 -0.089 0.000 2.065 171 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 171 E C 1.427 178.001 176.600 -0.044 0.000 1.016 171 E CA 2.167 58.540 56.400 -0.045 0.000 0.818 171 E CB 0.136 29.819 29.700 -0.028 0.000 0.749 171 E HN 0.458 nan 8.360 nan 0.000 0.453 172 E N -0.069 120.100 120.200 -0.053 0.000 2.472 172 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 172 E C 1.808 178.385 176.600 -0.038 0.000 1.033 172 E CA 0.603 56.981 56.400 -0.036 0.000 0.886 172 E CB -0.420 29.264 29.700 -0.027 0.000 0.944 172 E HN 0.557 nan 8.360 nan 0.000 0.492 173 I N -0.737 119.797 120.570 -0.061 0.000 2.339 173 I HA 0.036 4.206 4.170 -0.000 0.000 0.245 173 I C 1.334 177.436 176.117 -0.025 0.000 1.096 173 I CA 0.389 61.662 61.300 -0.045 0.000 1.408 173 I CB -0.741 37.218 38.000 -0.067 0.000 1.092 173 I HN 0.049 nan 8.210 nan 0.000 0.423 174 S N 0.000 115.682 115.700 -0.030 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 174 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517