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 3dze_1_A DATA FIRST_RESID 0 DATA SEQUENCE SFWEWLNAVF NKVDHDRIRD VGPDRAASEW LLRCGAMVRY HGQQRWQKDY DATA SEQUENCE NHLPTGPLDK YKIQAIDATD SCIMSIGFDH MEGLQYVEKI RLCKCHYIED DATA SEQUENCE GCLERLSQLE NLQKSMLEME IISCGNVTDK GIIALHHFRN LKYLFLSDLP DATA SEQUENCE GVKEKEKIVQ AFKTSLPSLE LKLDLK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.723 174.600 0.206 0.000 1.055 0 S CA 0.000 58.308 58.200 0.180 0.000 1.107 0 S CB 0.000 63.334 63.200 0.224 0.000 0.593 1 F N 0.919 120.888 119.950 0.031 0.000 2.102 1 F HA 0.121 4.661 4.527 0.020 0.000 0.298 1 F C 1.662 177.475 175.800 0.021 0.000 1.105 1 F CA 1.591 59.567 58.000 -0.040 0.000 1.239 1 F CB -0.352 38.457 39.000 -0.319 0.000 0.991 1 F HN 0.708 nan 8.300 nan 0.000 0.474 2 W N 0.911 122.306 121.300 0.160 0.000 2.363 2 W HA -0.122 4.541 4.660 0.006 0.000 0.296 2 W C 2.615 179.080 176.519 -0.090 0.000 1.212 2 W CA 1.384 58.730 57.345 0.001 0.000 1.260 2 W CB -0.584 28.939 29.460 0.105 0.000 1.131 2 W HN 0.112 nan 8.180 nan 0.000 0.530 3 E N -0.258 120.064 120.200 0.204 0.000 2.051 3 E HA -0.291 4.074 4.350 0.024 0.000 0.192 3 E C 1.940 178.547 176.600 0.012 0.000 0.991 3 E CA 1.777 58.238 56.400 0.102 0.000 0.799 3 E CB -0.605 29.175 29.700 0.133 0.000 0.748 3 E HN 0.359 nan 8.360 nan 0.000 0.449 4 W N 0.990 122.221 121.300 -0.114 0.000 2.358 4 W HA -0.221 4.450 4.660 0.019 0.000 0.303 4 W C 1.937 178.346 176.519 -0.184 0.000 1.208 4 W CA 1.396 58.654 57.345 -0.145 0.000 1.274 4 W CB -0.532 28.823 29.460 -0.176 0.000 1.138 4 W HN 0.209 nan 8.180 nan 0.000 0.515 5 L N 1.907 122.741 121.223 -0.649 0.000 2.017 5 L HA -0.253 4.102 4.340 0.024 0.000 0.208 5 L C 2.197 178.767 176.870 -0.500 0.000 1.073 5 L CA 2.305 56.642 54.840 -0.838 0.000 0.745 5 L CB -1.302 40.383 42.059 -0.624 0.000 0.894 5 L HN 0.021 nan 8.230 nan 0.000 0.432 6 N N -0.143 118.345 118.700 -0.353 0.000 2.120 6 N HA -0.168 4.587 4.740 0.024 0.000 0.188 6 N C 1.789 177.172 175.510 -0.212 0.000 1.024 6 N CA 1.539 54.404 53.050 -0.308 0.000 0.852 6 N CB -0.329 37.941 38.487 -0.362 0.000 1.003 6 N HN 0.524 nan 8.380 nan 0.000 0.424 7 A N 1.083 123.758 122.820 -0.243 0.000 1.877 7 A HA -0.118 4.217 4.320 0.024 0.000 0.216 7 A C 2.465 179.927 177.584 -0.203 0.000 1.186 7 A CA 2.018 53.946 52.037 -0.182 0.000 0.620 7 A CB -0.856 18.058 19.000 -0.144 0.000 0.822 7 A HN 0.228 nan 8.150 nan 0.000 0.443 8 V N -4.202 115.468 119.914 -0.406 0.000 2.667 8 V HA -0.085 4.050 4.120 0.024 0.000 0.252 8 V C 2.184 178.189 176.094 -0.149 0.000 1.065 8 V CA 1.562 63.661 62.300 -0.335 0.000 1.083 8 V CB -1.266 30.205 31.823 -0.586 0.000 0.692 8 V HN 0.388 nan 8.190 nan 0.000 0.468 9 F N 1.808 121.592 119.950 -0.276 0.000 2.171 9 F HA -0.092 4.450 4.527 0.025 0.000 0.300 9 F C 2.286 178.113 175.800 0.044 0.000 1.090 9 F CA 2.343 60.270 58.000 -0.122 0.000 1.293 9 F CB -0.325 38.588 39.000 -0.146 0.000 1.013 9 F HN 0.251 nan 8.300 nan 0.000 0.486 10 N N -0.546 118.265 118.700 0.184 0.000 2.395 10 N HA -0.050 4.705 4.740 0.024 0.000 0.175 10 N C 0.424 175.967 175.510 0.056 0.000 1.029 10 N CA 0.081 53.258 53.050 0.211 0.000 0.897 10 N CB 0.036 38.606 38.487 0.139 0.000 0.991 10 N HN -0.013 nan 8.380 nan 0.000 0.441 11 K N 1.492 121.890 120.400 -0.004 0.000 2.448 11 K HA 0.069 4.403 4.320 0.024 0.000 0.278 11 K C -0.606 175.925 176.600 -0.115 0.000 1.009 11 K CA -0.145 56.096 56.287 -0.076 0.000 0.995 11 K CB 0.559 33.021 32.500 -0.063 0.000 0.917 11 K HN -0.212 nan 8.250 nan 0.000 0.481 12 V N 4.333 124.036 119.914 -0.351 0.000 2.572 12 V HA -0.035 4.100 4.120 0.024 0.000 0.291 12 V C 0.261 176.123 176.094 -0.387 0.000 1.039 12 V CA -0.048 61.861 62.300 -0.650 0.000 1.055 12 V CB 1.091 32.308 31.823 -1.010 0.000 0.969 12 V HN 0.802 nan 8.190 nan 0.000 0.482 13 D N 3.459 123.706 120.400 -0.255 0.000 2.443 13 D HA 0.161 4.815 4.640 0.024 0.000 0.221 13 D C 0.999 177.190 176.300 -0.182 0.000 1.097 13 D CA -0.292 53.623 54.000 -0.142 0.000 0.865 13 D CB 0.534 41.316 40.800 -0.030 0.000 1.034 13 D HN 0.589 nan 8.370 nan 0.000 0.511 14 H N 2.250 121.289 119.070 -0.051 0.000 2.524 14 H HA -0.062 4.510 4.556 0.025 0.000 0.282 14 H C 0.612 175.930 175.328 -0.017 0.000 1.016 14 H CA 0.644 56.664 56.048 -0.047 0.000 1.270 14 H CB 0.659 30.390 29.762 -0.053 0.000 1.394 14 H HN 0.506 nan 8.280 nan 0.000 0.568 15 D N 0.660 121.110 120.400 0.084 0.000 2.144 15 D HA -0.118 4.537 4.640 0.024 0.000 0.200 15 D C 2.375 178.700 176.300 0.042 0.000 0.978 15 D CA 0.708 54.741 54.000 0.056 0.000 0.833 15 D CB 0.021 40.848 40.800 0.044 0.000 0.961 15 D HN 0.169 nan 8.370 nan 0.000 0.470 16 R N 0.973 121.492 120.500 0.031 0.000 2.075 16 R HA 0.009 4.364 4.340 0.024 0.000 0.232 16 R C 2.300 178.625 176.300 0.040 0.000 1.126 16 R CA 0.753 56.875 56.100 0.036 0.000 0.963 16 R CB -0.764 29.562 30.300 0.043 0.000 0.858 16 R HN 0.166 nan 8.270 nan 0.000 0.435 17 I N 0.211 120.799 120.570 0.030 0.000 2.208 17 I HA -0.320 3.864 4.170 0.024 0.000 0.245 17 I C 2.661 178.806 176.117 0.047 0.000 1.097 17 I CA 1.653 62.978 61.300 0.041 0.000 1.363 17 I CB -0.378 37.639 38.000 0.028 0.000 1.051 17 I HN 0.241 nan 8.210 nan 0.000 0.413 18 R N 0.846 121.375 120.500 0.049 0.000 2.081 18 R HA -0.187 4.168 4.340 0.024 0.000 0.235 18 R C 1.752 178.071 176.300 0.032 0.000 1.131 18 R CA 1.970 58.093 56.100 0.040 0.000 0.960 18 R CB -0.107 30.217 30.300 0.040 0.000 0.856 18 R HN 0.316 nan 8.270 nan 0.000 0.436 19 D N -0.484 119.936 120.400 0.032 0.000 2.137 19 D HA -0.098 4.556 4.640 0.024 0.000 0.202 19 D C 1.619 177.934 176.300 0.026 0.000 0.970 19 D CA 1.555 55.571 54.000 0.027 0.000 0.837 19 D CB 0.294 41.111 40.800 0.029 0.000 0.981 19 D HN 0.323 nan 8.370 nan 0.000 0.475 20 V N -4.106 115.828 119.914 0.032 0.000 3.432 20 V HA 0.595 4.730 4.120 0.024 0.000 0.298 20 V C 0.760 176.875 176.094 0.035 0.000 1.464 20 V CA 0.376 62.695 62.300 0.031 0.000 1.046 20 V CB 0.191 32.035 31.823 0.035 0.000 0.887 20 V HN 0.188 nan 8.190 nan 0.000 0.441 21 G N 0.843 109.668 108.800 0.041 0.000 2.690 21 G HA2 -0.081 3.894 3.960 0.024 0.000 0.686 21 G HA3 -0.081 3.894 3.960 0.024 0.000 0.686 21 G C -1.744 173.196 174.900 0.068 0.000 1.277 21 G CA -0.210 44.918 45.100 0.046 0.000 0.799 21 G HN 0.250 nan 8.290 nan 0.000 0.613 22 P HA -0.012 nan 4.420 nan 0.000 0.215 22 P C 1.316 178.697 177.300 0.133 0.000 1.153 22 P CA 1.853 65.011 63.100 0.096 0.000 0.853 22 P CB 0.003 31.751 31.700 0.080 0.000 0.788 23 D N -1.520 118.960 120.400 0.134 0.000 2.117 23 D HA -0.164 4.491 4.640 0.024 0.000 0.197 23 D C 2.100 178.511 176.300 0.184 0.000 0.987 23 D CA 0.940 55.049 54.000 0.181 0.000 0.829 23 D CB -0.261 40.649 40.800 0.183 0.000 0.961 23 D HN -0.063 nan 8.370 nan 0.000 0.460 24 R N 1.048 121.624 120.500 0.127 0.000 2.075 24 R HA 0.055 4.410 4.340 0.024 0.000 0.232 24 R C 1.837 178.200 176.300 0.104 0.000 1.126 24 R CA 1.640 57.804 56.100 0.107 0.000 0.963 24 R CB -0.840 29.497 30.300 0.062 0.000 0.858 24 R HN 0.118 nan 8.270 nan 0.000 0.435 25 A N 0.229 123.119 122.820 0.117 0.000 1.902 25 A HA -0.014 4.320 4.320 0.024 0.000 0.217 25 A C 2.350 180.035 177.584 0.170 0.000 1.181 25 A CA 1.802 53.923 52.037 0.141 0.000 0.623 25 A CB -1.004 18.088 19.000 0.154 0.000 0.818 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 A N -0.679 122.268 122.820 0.212 0.000 1.930 26 A HA -0.006 4.329 4.320 0.024 0.000 0.217 26 A C 2.403 180.114 177.584 0.212 0.000 1.175 26 A CA 1.842 54.045 52.037 0.276 0.000 0.627 26 A CB -0.746 18.456 19.000 0.336 0.000 0.815 26 A HN 0.439 nan 8.150 nan 0.000 0.443 27 S N -0.075 115.717 115.700 0.154 0.000 2.370 27 S HA -0.189 4.296 4.470 0.024 0.000 0.226 27 S C 1.826 176.428 174.600 0.004 0.000 1.033 27 S CA 1.656 59.902 58.200 0.077 0.000 1.011 27 S CB -0.295 62.985 63.200 0.135 0.000 0.852 27 S HN 0.723 nan 8.310 nan 0.000 0.457 28 E N -0.129 120.079 120.200 0.014 0.000 2.051 28 E HA -0.189 4.176 4.350 0.024 0.000 0.192 28 E C 1.780 178.469 176.600 0.148 0.000 0.991 28 E CA 1.210 57.635 56.400 0.041 0.000 0.799 28 E CB -0.199 29.547 29.700 0.077 0.000 0.748 28 E HN 0.698 nan 8.360 nan 0.000 0.449 29 W N 1.675 122.867 121.300 -0.180 0.000 2.333 29 W HA -0.210 4.465 4.660 0.026 0.000 0.316 29 W C 1.677 178.095 176.519 -0.169 0.000 1.215 29 W CA 1.438 58.585 57.345 -0.330 0.000 1.278 29 W CB -0.569 28.319 29.460 -0.954 0.000 1.154 29 W HN -0.035 nan 8.180 nan 0.000 0.486 30 L N -0.005 120.915 121.223 -0.504 0.000 2.017 30 L HA -0.244 4.111 4.340 0.024 0.000 0.208 30 L C 2.552 179.228 176.870 -0.324 0.000 1.073 30 L CA 1.227 55.664 54.840 -0.672 0.000 0.745 30 L CB -1.095 40.711 42.059 -0.423 0.000 0.894 30 L HN 0.038 nan 8.230 nan 0.000 0.432 31 L N -0.205 120.949 121.223 -0.115 0.000 2.093 31 L HA -0.158 4.196 4.340 0.024 0.000 0.208 31 L C 2.756 179.671 176.870 0.074 0.000 1.085 31 L CA 1.551 56.395 54.840 0.007 0.000 0.755 31 L CB -0.746 41.353 42.059 0.067 0.000 0.904 31 L HN 0.288 nan 8.230 nan 0.000 0.435 32 R N -1.210 119.361 120.500 0.118 0.000 2.148 32 R HA -0.109 4.246 4.340 0.024 0.000 0.227 32 R C 1.533 177.922 176.300 0.147 0.000 1.103 32 R CA 1.636 57.764 56.100 0.047 0.000 0.983 32 R CB -1.240 28.971 30.300 -0.149 0.000 0.874 32 R HN 0.329 nan 8.270 nan 0.000 0.451 33 C N 1.136 120.434 119.300 -0.003 0.000 2.625 33 C HA 0.376 4.851 4.460 0.024 0.000 0.285 33 C C 1.344 176.274 174.990 -0.101 0.000 1.279 33 C CA 0.189 59.178 59.018 -0.048 0.000 1.698 33 C CB -0.683 26.910 27.740 -0.244 0.000 1.821 33 C HN 0.854 nan 8.230 nan 0.000 0.600 34 G N 0.586 109.345 108.800 -0.068 0.000 2.136 34 G HA2 0.001 3.975 3.960 0.024 0.000 0.242 34 G HA3 0.001 3.975 3.960 0.024 0.000 0.242 34 G C 0.067 174.909 174.900 -0.098 0.000 0.989 34 G CA 0.296 45.356 45.100 -0.067 0.000 0.682 34 G HN 0.874 nan 8.290 nan 0.000 0.522 35 A N -0.731 122.006 122.820 -0.139 0.000 2.263 35 A HA 0.996 5.330 4.320 0.024 0.000 0.318 35 A C 0.143 177.682 177.584 -0.075 0.000 1.111 35 A CA -0.382 51.574 52.037 -0.134 0.000 0.901 35 A CB 0.963 19.833 19.000 -0.217 0.000 1.280 35 A HN 0.601 nan 8.150 nan 0.000 0.503 36 M N 0.204 119.796 119.600 -0.014 0.000 2.591 36 M HA 0.581 5.075 4.480 0.024 0.000 0.306 36 M C -0.799 175.638 176.300 0.229 0.000 1.190 36 M CA -0.889 54.475 55.300 0.107 0.000 0.889 36 M CB 2.249 34.927 32.600 0.130 0.000 1.728 36 M HN 0.736 nan 8.290 nan 0.000 0.458 37 V N -0.651 119.348 119.914 0.142 0.000 3.040 37 V HA 0.803 4.938 4.120 0.024 0.000 0.312 37 V C -1.316 174.438 176.094 -0.568 0.000 1.115 37 V CA -0.832 61.394 62.300 -0.123 0.000 0.998 37 V CB 2.297 33.971 31.823 -0.249 0.000 1.042 37 V HN 1.004 nan 8.190 nan 0.000 0.433 38 R N 1.568 121.464 120.500 -1.006 0.000 2.575 38 R HA 0.578 4.933 4.340 0.024 0.000 0.293 38 R C -1.854 174.012 176.300 -0.723 0.000 0.983 38 R CA -0.597 54.797 56.100 -1.178 0.000 0.887 38 R CB 1.773 30.929 30.300 -1.906 0.000 1.184 38 R HN 0.844 nan 8.270 nan 0.000 0.445 39 Y N 2.089 122.187 120.300 -0.336 0.000 2.301 39 Y HA 0.196 4.761 4.550 0.025 0.000 0.325 39 Y C 0.895 176.692 175.900 -0.171 0.000 1.203 39 Y CA -0.325 57.684 58.100 -0.152 0.000 1.255 39 Y CB 0.527 38.983 38.460 -0.006 0.000 1.232 39 Y HN 0.351 nan 8.280 nan 0.000 0.501 40 H N 1.249 120.387 119.070 0.113 0.000 3.094 40 H HA 0.041 4.612 4.556 0.025 0.000 0.320 40 H C 1.268 176.616 175.328 0.034 0.000 1.000 40 H CA 1.822 57.880 56.048 0.017 0.000 1.413 40 H CB 0.325 30.058 29.762 -0.048 0.000 1.405 40 H HN 0.980 nan 8.280 nan 0.000 0.586 41 G N 3.196 112.050 108.800 0.089 0.000 2.176 41 G HA2 -0.222 3.752 3.960 0.024 0.000 0.253 41 G HA3 -0.222 3.752 3.960 0.024 0.000 0.253 41 G C 0.104 175.029 174.900 0.042 0.000 0.979 41 G CA -0.136 45.003 45.100 0.064 0.000 0.641 41 G HN 0.533 nan 8.290 nan 0.000 0.530 42 Q N -0.447 119.359 119.800 0.011 0.000 2.312 42 Q HA 0.483 4.837 4.340 0.024 0.000 0.263 42 Q C 0.859 176.805 176.000 -0.091 0.000 0.995 42 Q CA -0.487 55.301 55.803 -0.025 0.000 0.853 42 Q CB 1.747 30.464 28.738 -0.036 0.000 1.300 42 Q HN 0.484 nan 8.270 nan 0.000 0.448 43 Q N 1.770 121.537 119.800 -0.055 0.000 2.163 43 Q HA 0.039 4.394 4.340 0.024 0.000 0.198 43 Q C -0.142 175.836 176.000 -0.037 0.000 0.954 43 Q CA 0.825 56.603 55.803 -0.041 0.000 0.851 43 Q CB 0.571 29.309 28.738 -0.000 0.000 0.928 43 Q HN 0.373 nan 8.270 nan 0.000 0.459 44 R N -0.321 120.156 120.500 -0.038 0.000 2.459 44 R HA 0.142 4.496 4.340 0.024 0.000 0.281 44 R C -1.197 175.057 176.300 -0.076 0.000 1.050 44 R CA -0.467 55.648 56.100 0.025 0.000 1.055 44 R CB 0.594 30.908 30.300 0.024 0.000 1.045 44 R HN 0.065 nan 8.270 nan 0.000 0.495 45 W N 1.305 122.552 121.300 -0.087 0.000 2.313 45 W HA 0.156 4.831 4.660 0.025 0.000 0.328 45 W C 0.210 176.650 176.519 -0.131 0.000 1.197 45 W CA -0.320 56.949 57.345 -0.127 0.000 1.235 45 W CB 0.732 30.131 29.460 -0.102 0.000 1.158 45 W HN 0.142 nan 8.180 nan 0.000 0.578 46 Q N 3.363 123.148 119.800 -0.024 0.000 2.307 46 Q HA 0.092 4.447 4.340 0.024 0.000 0.259 46 Q C 0.643 176.673 176.000 0.050 0.000 0.998 46 Q CA 0.086 55.863 55.803 -0.043 0.000 0.923 46 Q CB 0.770 29.387 28.738 -0.201 0.000 1.196 46 Q HN 0.725 nan 8.270 nan 0.000 0.416 47 K N 0.013 120.446 120.400 0.056 0.000 2.491 47 K HA 0.188 4.522 4.320 0.024 0.000 0.211 47 K C -0.271 176.339 176.600 0.018 0.000 1.210 47 K CA -0.237 56.074 56.287 0.041 0.000 1.003 47 K CB 0.925 33.447 32.500 0.037 0.000 1.009 47 K HN 0.194 nan 8.250 nan 0.000 0.577 48 D N 0.630 121.035 120.400 0.009 0.000 2.425 48 D HA 0.077 4.731 4.640 0.024 0.000 0.240 48 D C 0.312 176.588 176.300 -0.040 0.000 1.080 48 D CA -0.866 53.100 54.000 -0.058 0.000 0.836 48 D CB 0.960 41.615 40.800 -0.241 0.000 1.125 48 D HN 0.107 nan 8.370 nan 0.000 0.525 49 Y N 4.520 124.758 120.300 -0.103 0.000 2.139 49 Y HA -0.302 4.265 4.550 0.028 0.000 0.282 49 Y C 1.376 177.240 175.900 -0.059 0.000 1.179 49 Y CA 1.880 59.939 58.100 -0.067 0.000 1.161 49 Y CB 0.119 38.543 38.460 -0.060 0.000 0.970 49 Y HN 0.419 nan 8.280 nan 0.000 0.511 50 N N -0.678 118.070 118.700 0.079 0.000 2.550 50 N HA -0.100 4.655 4.740 0.024 0.000 0.186 50 N C 0.468 176.046 175.510 0.113 0.000 1.110 50 N CA 1.293 54.383 53.050 0.068 0.000 0.912 50 N CB -0.396 38.098 38.487 0.012 0.000 0.968 50 N HN 0.661 nan 8.380 nan 0.000 0.448 51 H N -0.886 118.189 119.070 0.009 0.000 2.594 51 H HA 0.256 4.829 4.556 0.027 0.000 0.279 51 H C 0.187 175.489 175.328 -0.044 0.000 1.042 51 H CA -0.563 55.478 56.048 -0.012 0.000 1.177 51 H CB 0.742 30.503 29.762 -0.001 0.000 1.524 51 H HN -0.019 nan 8.280 nan 0.000 0.537 52 L N 3.406 124.643 121.223 0.023 0.000 2.485 52 L HA 0.068 4.422 4.340 0.024 0.000 0.275 52 L C -1.687 175.179 176.870 -0.008 0.000 1.207 52 L CA -1.861 52.965 54.840 -0.023 0.000 0.855 52 L CB 0.247 42.230 42.059 -0.128 0.000 1.114 52 L HN 0.065 nan 8.230 nan 0.000 0.485 53 P HA 0.045 nan 4.420 nan 0.000 0.269 53 P C 0.164 177.479 177.300 0.025 0.000 1.215 53 P CA -0.233 62.851 63.100 -0.027 0.000 0.780 53 P CB 0.598 32.205 31.700 -0.155 0.000 0.898 54 T N -2.952 111.628 114.554 0.043 0.000 3.044 54 T HA 0.285 4.649 4.350 0.024 0.000 0.260 54 T C 0.920 175.657 174.700 0.061 0.000 1.019 54 T CA -0.254 61.873 62.100 0.045 0.000 0.921 54 T CB -0.333 68.555 68.868 0.033 0.000 1.053 54 T HN 0.469 nan 8.240 nan 0.000 0.533 55 G N 3.033 111.896 108.800 0.106 0.000 2.390 55 G HA2 0.546 4.521 3.960 0.024 0.000 0.270 55 G HA3 0.546 4.521 3.960 0.024 0.000 0.270 55 G C -2.481 172.470 174.900 0.085 0.000 1.211 55 G CA -1.328 43.840 45.100 0.114 0.000 0.842 55 G HN 0.145 nan 8.290 nan 0.000 0.519 56 P HA -0.201 nan 4.420 nan 0.000 0.274 56 P C 0.311 177.572 177.300 -0.065 0.000 1.159 56 P CA 0.385 63.451 63.100 -0.057 0.000 0.759 56 P CB 0.374 32.009 31.700 -0.109 0.000 0.744 57 L N 2.654 123.850 121.223 -0.045 0.000 2.615 57 L HA -0.078 4.277 4.340 0.024 0.000 0.271 57 L C 1.204 178.038 176.870 -0.060 0.000 1.183 57 L CA 0.603 55.420 54.840 -0.037 0.000 0.933 57 L CB -0.696 41.349 42.059 -0.023 0.000 1.199 57 L HN 0.604 nan 8.230 nan 0.000 0.487 58 D N 1.096 121.465 120.400 -0.051 0.000 2.945 58 D HA -0.233 4.422 4.640 0.024 0.000 0.225 58 D C 1.325 177.551 176.300 -0.123 0.000 1.158 58 D CA 1.525 55.493 54.000 -0.054 0.000 0.805 58 D CB -0.248 40.538 40.800 -0.022 0.000 1.098 58 D HN 0.697 nan 8.370 nan 0.000 0.426 59 K N -0.959 119.299 120.400 -0.236 0.000 2.044 59 K HA -0.095 4.240 4.320 0.024 0.000 0.204 59 K C 0.299 176.593 176.600 -0.511 0.000 1.049 59 K CA 0.595 56.632 56.287 -0.418 0.000 0.945 59 K CB 0.051 32.150 32.500 -0.668 0.000 0.724 59 K HN 0.201 nan 8.250 nan 0.000 0.440 60 Y N 2.050 122.171 120.300 -0.298 0.000 2.335 60 Y HA 0.185 4.750 4.550 0.026 0.000 0.331 60 Y C -0.193 175.483 175.900 -0.374 0.000 1.094 60 Y CA -0.423 57.351 58.100 -0.544 0.000 1.253 60 Y CB 0.976 38.727 38.460 -1.181 0.000 1.203 60 Y HN -0.151 nan 8.280 nan 0.000 0.508 61 K N 4.814 125.230 120.400 0.028 0.000 2.376 61 K HA 0.410 4.745 4.320 0.024 0.000 0.257 61 K C -0.581 176.314 176.600 0.492 0.000 0.939 61 K CA -0.656 55.781 56.287 0.250 0.000 0.809 61 K CB 2.147 34.745 32.500 0.162 0.000 1.121 61 K HN 0.649 nan 8.250 nan 0.000 0.425 62 I N 2.576 123.432 120.570 0.477 0.000 2.668 62 I HA -0.122 4.063 4.170 0.024 0.000 0.285 62 I C 1.813 178.066 176.117 0.227 0.000 1.168 62 I CA 0.478 61.977 61.300 0.332 0.000 1.424 62 I CB 0.543 38.681 38.000 0.230 0.000 1.377 62 I HN 0.649 nan 8.210 nan 0.000 0.560 63 Q N 5.554 125.302 119.800 -0.087 0.000 2.387 63 Q HA 0.285 4.639 4.340 0.024 0.000 0.212 63 Q C 0.184 176.081 176.000 -0.172 0.000 0.925 63 Q CA 0.334 55.930 55.803 -0.345 0.000 0.901 63 Q CB 0.642 28.815 28.738 -0.940 0.000 1.020 63 Q HN 0.827 nan 8.270 nan 0.000 0.545 64 A N 0.539 123.227 122.820 -0.220 0.000 2.449 64 A HA 0.674 5.009 4.320 0.024 0.000 0.302 64 A C -1.330 176.246 177.584 -0.013 0.000 1.048 64 A CA -0.708 51.274 52.037 -0.093 0.000 0.708 64 A CB 1.269 20.205 19.000 -0.107 0.000 1.274 64 A HN 0.318 nan 8.150 nan 0.000 0.410 65 I N 1.402 122.086 120.570 0.189 0.000 2.465 65 I HA 0.382 4.567 4.170 0.024 0.000 0.291 65 I C -1.215 175.082 176.117 0.299 0.000 1.014 65 I CA -0.438 61.009 61.300 0.245 0.000 1.093 65 I CB 2.306 40.400 38.000 0.156 0.000 1.267 65 I HN 0.624 nan 8.210 nan 0.000 0.431 66 D N 5.914 126.470 120.400 0.260 0.000 2.420 66 D HA 0.464 5.119 4.640 0.024 0.000 0.255 66 D C -0.809 175.470 176.300 -0.035 0.000 1.185 66 D CA -0.291 53.716 54.000 0.013 0.000 0.904 66 D CB 1.644 42.239 40.800 -0.342 0.000 1.102 66 D HN 0.573 nan 8.370 nan 0.000 0.534 67 A N 3.359 126.166 122.820 -0.021 0.000 2.582 67 A HA 0.545 4.880 4.320 0.024 0.000 0.336 67 A C -0.043 177.501 177.584 -0.067 0.000 1.445 67 A CA -0.421 51.581 52.037 -0.058 0.000 0.997 67 A CB 0.244 19.220 19.000 -0.039 0.000 1.148 67 A HN 0.364 nan 8.150 nan 0.000 0.514 68 T N 1.897 116.396 114.554 -0.092 0.000 2.779 68 T HA 0.418 4.783 4.350 0.024 0.000 0.280 68 T C -0.456 174.184 174.700 -0.100 0.000 0.987 68 T CA -0.083 61.958 62.100 -0.098 0.000 0.966 68 T CB 0.757 69.564 68.868 -0.102 0.000 0.933 68 T HN 0.653 nan 8.240 nan 0.000 0.442 69 D N 1.342 121.668 120.400 -0.123 0.000 2.699 69 D HA -0.137 4.517 4.640 0.024 0.000 0.239 69 D C -0.115 176.143 176.300 -0.071 0.000 1.136 69 D CA 0.891 54.829 54.000 -0.103 0.000 0.668 69 D CB -0.725 40.042 40.800 -0.055 0.000 1.060 69 D HN 0.477 nan 8.370 nan 0.000 0.429 70 S N -0.469 115.185 115.700 -0.077 0.000 2.568 70 S HA 0.494 4.979 4.470 0.024 0.000 0.302 70 S C 1.156 175.766 174.600 0.017 0.000 1.082 70 S CA -0.293 57.872 58.200 -0.058 0.000 1.009 70 S CB 1.557 64.694 63.200 -0.104 0.000 1.069 70 S HN 0.391 nan 8.310 nan 0.000 0.500 71 C N 4.240 123.533 119.300 -0.011 0.000 2.614 71 C HA 0.499 4.974 4.460 0.024 0.000 0.299 71 C C 0.989 175.942 174.990 -0.062 0.000 1.293 71 C CA -1.010 58.006 59.018 -0.004 0.000 1.713 71 C CB -2.557 25.069 27.740 -0.190 0.000 1.890 71 C HN 0.748 nan 8.230 nan 0.000 0.602 72 I N 1.060 121.596 120.570 -0.057 0.000 2.813 72 I HA 0.481 4.666 4.170 0.024 0.000 0.287 72 I C -0.218 175.949 176.117 0.083 0.000 1.196 72 I CA 0.475 61.738 61.300 -0.062 0.000 1.421 72 I CB 0.448 38.273 38.000 -0.291 0.000 1.365 72 I HN 0.611 nan 8.210 nan 0.000 0.591 73 M N 3.627 123.281 119.600 0.089 0.000 2.569 73 M HA 0.401 4.896 4.480 0.024 0.000 0.287 73 M C 0.223 176.671 176.300 0.247 0.000 1.130 73 M CA -0.120 55.333 55.300 0.254 0.000 0.885 73 M CB 1.685 34.407 32.600 0.202 0.000 1.759 73 M HN 1.115 nan 8.290 nan 0.000 0.515 74 S N 0.929 116.876 115.700 0.412 0.000 4.150 74 S HA -0.286 4.198 4.470 0.024 0.000 0.541 74 S C 1.029 175.774 174.600 0.242 0.000 1.860 74 S CA 1.490 59.869 58.200 0.298 0.000 4.226 74 S CB -1.601 61.699 63.200 0.167 0.000 0.445 74 S HN 1.016 nan 8.310 nan 0.000 0.470 75 I N 3.793 124.420 120.570 0.094 0.000 2.399 75 I HA -0.048 4.137 4.170 0.024 0.000 0.254 75 I C 2.950 178.995 176.117 -0.119 0.000 1.146 75 I CA 1.636 62.935 61.300 -0.003 0.000 1.412 75 I CB -2.739 35.243 38.000 -0.030 0.000 1.076 75 I HN 0.809 nan 8.210 nan 0.000 0.432 76 G N 0.318 109.033 108.800 -0.141 0.000 2.442 76 G HA2 -0.272 3.703 3.960 0.024 0.000 0.219 76 G HA3 -0.272 3.703 3.960 0.024 0.000 0.219 76 G C 1.488 175.830 174.900 -0.930 0.000 1.141 76 G CA 0.326 45.145 45.100 -0.468 0.000 0.763 76 G HN 0.314 nan 8.290 nan 0.000 0.554 77 F N 1.438 121.256 119.950 -0.221 0.000 2.546 77 F HA 0.060 4.603 4.527 0.026 0.000 0.298 77 F C 1.989 177.670 175.800 -0.198 0.000 1.120 77 F CA 0.629 58.544 58.000 -0.141 0.000 1.456 77 F CB 0.014 39.076 39.000 0.103 0.000 1.088 77 F HN 0.070 nan 8.300 nan 0.000 0.572 78 D N -0.999 119.319 120.400 -0.137 0.000 2.263 78 D HA -0.173 4.482 4.640 0.024 0.000 0.208 78 D C 1.730 177.871 176.300 -0.266 0.000 0.971 78 D CA 1.210 55.109 54.000 -0.167 0.000 0.867 78 D CB -0.478 40.217 40.800 -0.174 0.000 0.929 78 D HN 0.383 nan 8.370 nan 0.000 0.492 79 H N -0.504 118.294 119.070 -0.452 0.000 2.521 79 H HA 0.055 4.627 4.556 0.025 0.000 0.286 79 H C 1.862 177.135 175.328 -0.091 0.000 1.034 79 H CA 0.667 56.508 56.048 -0.345 0.000 1.278 79 H CB 0.090 29.517 29.762 -0.558 0.000 1.386 79 H HN 0.084 nan 8.280 nan 0.000 0.567 80 M N -0.083 119.568 119.600 0.085 0.000 2.562 80 M HA -0.070 4.425 4.480 0.024 0.000 0.257 80 M C 1.911 178.275 176.300 0.107 0.000 1.099 80 M CA 0.709 56.116 55.300 0.179 0.000 1.099 80 M CB -0.068 32.690 32.600 0.263 0.000 1.427 80 M HN 0.350 nan 8.290 nan 0.000 0.489 81 E N 1.070 121.304 120.200 0.057 0.000 2.110 81 E HA -0.130 4.235 4.350 0.024 0.000 0.193 81 E C 1.742 178.361 176.600 0.031 0.000 0.988 81 E CA 1.478 57.902 56.400 0.039 0.000 0.804 81 E CB 0.010 29.723 29.700 0.021 0.000 0.745 81 E HN 0.514 nan 8.360 nan 0.000 0.458 82 G N 0.379 109.201 108.800 0.037 0.000 3.042 82 G HA2 0.155 4.129 3.960 0.024 0.000 0.212 82 G HA3 0.155 4.129 3.960 0.024 0.000 0.212 82 G C 0.615 175.524 174.900 0.015 0.000 1.166 82 G CA -0.376 44.738 45.100 0.023 0.000 0.767 82 G HN 0.047 nan 8.290 nan 0.000 0.546 83 L N 0.819 122.062 121.223 0.034 0.000 2.290 83 L HA 0.280 4.635 4.340 0.024 0.000 0.284 83 L C 0.962 177.788 176.870 -0.072 0.000 1.078 83 L CA -0.578 54.283 54.840 0.035 0.000 0.815 83 L CB 1.620 43.745 42.059 0.111 0.000 1.162 83 L HN 0.036 nan 8.230 nan 0.000 0.435 84 Q N 2.223 121.876 119.800 -0.245 0.000 2.378 84 Q HA 0.063 4.418 4.340 0.024 0.000 0.216 84 Q C 0.116 175.759 176.000 -0.596 0.000 0.892 84 Q CA 0.821 56.278 55.803 -0.577 0.000 0.931 84 Q CB 0.511 28.602 28.738 -1.079 0.000 1.086 84 Q HN 0.686 nan 8.270 nan 0.000 0.528 85 Y N -0.590 119.749 120.300 0.065 0.000 2.707 85 Y HA 0.265 4.830 4.550 0.024 0.000 0.249 85 Y C 0.283 176.320 175.900 0.228 0.000 1.166 85 Y CA -0.696 57.468 58.100 0.108 0.000 1.184 85 Y CB 0.764 39.221 38.460 -0.005 0.000 1.240 85 Y HN -0.297 nan 8.280 nan 0.000 0.547 86 V N 1.937 121.977 119.914 0.211 0.000 2.479 86 V HA 0.025 4.160 4.120 0.024 0.000 0.281 86 V C 0.655 176.798 176.094 0.082 0.000 1.031 86 V CA 0.548 62.935 62.300 0.145 0.000 1.038 86 V CB 1.076 32.961 31.823 0.104 0.000 0.981 86 V HN 0.482 nan 8.190 nan 0.000 0.478 87 E N 2.992 123.237 120.200 0.076 0.000 2.399 87 E HA 0.194 4.559 4.350 0.024 0.000 0.205 87 E C 0.007 176.626 176.600 0.031 0.000 0.906 87 E CA 0.172 56.599 56.400 0.046 0.000 0.998 87 E CB 0.668 30.410 29.700 0.069 0.000 1.002 87 E HN 0.590 nan 8.360 nan 0.000 0.501 88 K N 1.176 121.604 120.400 0.048 0.000 2.471 88 K HA 0.526 4.860 4.320 0.024 0.000 0.252 88 K C -1.100 175.570 176.600 0.118 0.000 0.938 88 K CA -0.278 56.061 56.287 0.088 0.000 0.796 88 K CB 2.517 35.078 32.500 0.102 0.000 1.161 88 K HN -0.102 nan 8.250 nan 0.000 0.425 89 I N 2.265 122.916 120.570 0.136 0.000 2.499 89 I HA 0.397 4.582 4.170 0.024 0.000 0.288 89 I C -0.691 175.518 176.117 0.154 0.000 1.048 89 I CA -0.812 60.582 61.300 0.156 0.000 1.062 89 I CB 2.197 40.297 38.000 0.166 0.000 1.238 89 I HN 0.423 nan 8.210 nan 0.000 0.426 90 R N 6.834 127.418 120.500 0.140 0.000 2.437 90 R HA 0.711 5.066 4.340 0.024 0.000 0.310 90 R C -1.752 174.592 176.300 0.073 0.000 0.955 90 R CA -0.558 55.604 56.100 0.103 0.000 0.851 90 R CB 1.233 31.581 30.300 0.081 0.000 1.161 90 R HN 0.613 nan 8.270 nan 0.000 0.446 91 L N 5.050 126.305 121.223 0.053 0.000 2.316 91 L HA 0.503 4.858 4.340 0.024 0.000 0.280 91 L C -0.937 175.920 176.870 -0.021 0.000 1.006 91 L CA -0.925 53.935 54.840 0.034 0.000 0.836 91 L CB 1.767 43.863 42.059 0.063 0.000 1.221 91 L HN 0.651 nan 8.230 nan 0.000 0.418 92 C N 4.656 123.926 119.300 -0.050 0.000 2.397 92 C HA 0.370 4.845 4.460 0.024 0.000 0.325 92 C C 0.445 175.351 174.990 -0.140 0.000 1.201 92 C CA -0.702 58.267 59.018 -0.082 0.000 1.377 92 C CB 0.258 27.962 27.740 -0.060 0.000 2.038 92 C HN 0.965 nan 8.230 nan 0.000 0.457 93 K N 3.590 123.876 120.400 -0.189 0.000 3.148 93 K HA -0.184 4.151 4.320 0.024 0.000 0.267 93 K C -0.319 175.904 176.600 -0.628 0.000 0.996 93 K CA 0.576 56.618 56.287 -0.408 0.000 0.737 93 K CB -1.868 30.486 32.500 -0.243 0.000 1.308 93 K HN 0.779 nan 8.250 nan 0.000 0.470 94 C N 1.891 120.966 119.300 -0.376 0.000 2.146 94 C HA 0.195 4.669 4.460 0.024 0.000 0.338 94 C C 1.615 176.493 174.990 -0.186 0.000 1.074 94 C CA -0.922 57.966 59.018 -0.218 0.000 1.527 94 C CB -0.660 27.069 27.740 -0.017 0.000 1.915 94 C HN 0.423 nan 8.230 nan 0.000 0.453 95 H N 0.531 119.558 119.070 -0.072 0.000 2.524 95 H HA -0.032 4.537 4.556 0.022 0.000 0.282 95 H C 0.893 176.049 175.328 -0.286 0.000 1.016 95 H CA 1.405 57.314 56.048 -0.230 0.000 1.270 95 H CB 0.188 29.726 29.762 -0.374 0.000 1.394 95 H HN 0.752 nan 8.280 nan 0.000 0.568 96 Y N 0.547 120.911 120.300 0.106 0.000 2.478 96 Y HA 0.125 4.687 4.550 0.021 0.000 0.261 96 Y C 1.464 177.432 175.900 0.114 0.000 1.127 96 Y CA -0.488 57.671 58.100 0.098 0.000 1.288 96 Y CB 0.269 38.778 38.460 0.081 0.000 1.084 96 Y HN 0.048 nan 8.280 nan 0.000 0.530 97 I N -0.539 120.172 120.570 0.236 0.000 2.720 97 I HA 0.366 4.551 4.170 0.024 0.000 0.287 97 I C -0.261 175.937 176.117 0.136 0.000 1.090 97 I CA -0.298 61.136 61.300 0.224 0.000 1.384 97 I CB 1.112 39.249 38.000 0.229 0.000 1.420 97 I HN 0.060 nan 8.210 nan 0.000 0.575 98 E N 2.711 122.982 120.200 0.118 0.000 2.459 98 E HA 0.223 4.587 4.350 0.024 0.000 0.275 98 E C -0.410 176.214 176.600 0.040 0.000 0.987 98 E CA -0.752 55.692 56.400 0.072 0.000 0.828 98 E CB 0.950 30.698 29.700 0.080 0.000 1.428 98 E HN 0.565 nan 8.360 nan 0.000 0.457 99 D N 0.691 121.106 120.400 0.025 0.000 2.158 99 D HA -0.132 4.523 4.640 0.024 0.000 0.197 99 D C 1.801 178.100 176.300 -0.001 0.000 0.995 99 D CA 1.675 55.678 54.000 0.006 0.000 0.846 99 D CB -0.521 40.283 40.800 0.008 0.000 0.941 99 D HN 0.659 nan 8.370 nan 0.000 0.456 100 G N 0.167 108.978 108.800 0.019 0.000 2.448 100 G HA2 -0.257 3.718 3.960 0.024 0.000 0.219 100 G HA3 -0.257 3.718 3.960 0.024 0.000 0.219 100 G C 1.892 176.796 174.900 0.007 0.000 1.127 100 G CA 0.958 46.070 45.100 0.020 0.000 0.766 100 G HN 0.326 nan 8.290 nan 0.000 0.552 101 C N 0.280 119.585 119.300 0.008 0.000 2.453 101 C HA 0.091 4.565 4.460 0.024 0.000 0.277 101 C C 2.852 177.688 174.990 -0.257 0.000 1.262 101 C CA 0.427 59.396 59.018 -0.081 0.000 1.718 101 C CB -1.097 26.642 27.740 -0.002 0.000 2.031 101 C HN 0.424 nan 8.230 nan 0.000 0.480 102 L N 0.696 121.818 121.223 -0.168 0.000 2.083 102 L HA -0.156 4.199 4.340 0.024 0.000 0.209 102 L C 2.618 179.401 176.870 -0.145 0.000 1.083 102 L CA 1.558 56.298 54.840 -0.166 0.000 0.752 102 L CB -0.821 41.178 42.059 -0.100 0.000 0.899 102 L HN 0.452 nan 8.230 nan 0.000 0.433 103 E N -0.014 120.132 120.200 -0.091 0.000 2.051 103 E HA -0.255 4.110 4.350 0.024 0.000 0.192 103 E C 2.316 178.871 176.600 -0.074 0.000 0.991 103 E CA 1.090 57.450 56.400 -0.067 0.000 0.799 103 E CB -0.124 29.559 29.700 -0.029 0.000 0.748 103 E HN 0.307 nan 8.360 nan 0.000 0.449 104 R N 0.885 121.349 120.500 -0.061 0.000 2.115 104 R HA -0.113 4.242 4.340 0.024 0.000 0.230 104 R C 2.270 178.553 176.300 -0.027 0.000 1.111 104 R CA 0.805 56.886 56.100 -0.031 0.000 0.976 104 R CB -0.139 30.169 30.300 0.013 0.000 0.870 104 R HN 0.181 nan 8.270 nan 0.000 0.445 105 L N 0.756 121.933 121.223 -0.077 0.000 2.046 105 L HA -0.166 4.189 4.340 0.024 0.000 0.208 105 L C 2.650 179.576 176.870 0.094 0.000 1.077 105 L CA 1.692 56.549 54.840 0.029 0.000 0.747 105 L CB -0.470 41.578 42.059 -0.019 0.000 0.896 105 L HN 0.350 nan 8.230 nan 0.000 0.432 106 S N -1.220 114.398 115.700 -0.137 0.000 2.419 106 S HA -0.187 4.298 4.470 0.024 0.000 0.233 106 S C 1.789 176.325 174.600 -0.105 0.000 1.016 106 S CA 0.741 58.760 58.200 -0.303 0.000 0.974 106 S CB -0.200 62.807 63.200 -0.322 0.000 0.786 106 S HN 0.412 nan 8.310 nan 0.000 0.492 107 Q N 0.520 120.266 119.800 -0.089 0.000 2.403 107 Q HA 0.345 4.700 4.340 0.024 0.000 0.203 107 Q C -0.002 175.983 176.000 -0.025 0.000 0.932 107 Q CA 0.089 55.823 55.803 -0.115 0.000 0.945 107 Q CB -0.074 28.598 28.738 -0.111 0.000 1.045 107 Q HN 0.593 nan 8.270 nan 0.000 0.511 108 L N 1.756 123.015 121.223 0.059 0.000 2.342 108 L HA 0.090 4.445 4.340 0.024 0.000 0.285 108 L C 1.408 178.326 176.870 0.079 0.000 1.095 108 L CA -0.105 54.777 54.840 0.071 0.000 0.843 108 L CB 0.526 42.647 42.059 0.102 0.000 1.201 108 L HN 0.051 nan 8.230 nan 0.000 0.445 109 E N 2.061 122.281 120.200 0.033 0.000 2.204 109 E HA -0.209 4.155 4.350 0.024 0.000 0.195 109 E C 1.544 178.156 176.600 0.019 0.000 0.990 109 E CA 1.222 57.639 56.400 0.029 0.000 0.821 109 E CB 0.053 29.757 29.700 0.006 0.000 0.750 109 E HN 0.767 nan 8.360 nan 0.000 0.477 110 N N 1.530 120.232 118.700 0.003 0.000 2.104 110 N HA -0.199 4.556 4.740 0.024 0.000 0.190 110 N C 1.946 177.433 175.510 -0.039 0.000 1.024 110 N CA 1.165 54.197 53.050 -0.030 0.000 0.853 110 N CB -0.590 37.873 38.487 -0.039 0.000 1.008 110 N HN 0.234 nan 8.380 nan 0.000 0.424 111 L N 0.505 121.720 121.223 -0.013 0.000 2.109 111 L HA -0.060 4.295 4.340 0.024 0.000 0.207 111 L C 2.741 179.485 176.870 -0.210 0.000 1.086 111 L CA 0.911 55.679 54.840 -0.120 0.000 0.760 111 L CB -0.494 41.531 42.059 -0.055 0.000 0.910 111 L HN 0.156 nan 8.230 nan 0.000 0.437 112 Q N 0.356 120.176 119.800 0.033 0.000 2.135 112 Q HA -0.244 4.111 4.340 0.024 0.000 0.204 112 Q C 2.156 178.166 176.000 0.017 0.000 0.981 112 Q CA 1.605 57.483 55.803 0.126 0.000 0.856 112 Q CB -0.075 28.775 28.738 0.186 0.000 0.902 112 Q HN 0.457 nan 8.270 nan 0.000 0.425 113 K N 0.033 120.428 120.400 -0.007 0.000 2.097 113 K HA -0.082 4.252 4.320 0.024 0.000 0.205 113 K C 2.297 178.881 176.600 -0.026 0.000 1.050 113 K CA 1.565 57.847 56.287 -0.010 0.000 0.938 113 K CB 0.063 32.551 32.500 -0.019 0.000 0.718 113 K HN 0.173 nan 8.250 nan 0.000 0.442 114 S N -0.491 115.172 115.700 -0.063 0.000 2.483 114 S HA 0.155 4.640 4.470 0.024 0.000 0.221 114 S C 0.858 175.418 174.600 -0.067 0.000 1.030 114 S CA -0.260 57.917 58.200 -0.038 0.000 0.925 114 S CB 0.157 63.345 63.200 -0.020 0.000 0.795 114 S HN -0.037 nan 8.310 nan 0.000 0.511 115 M N 2.036 121.521 119.600 -0.191 0.000 2.219 115 M HA 0.324 4.818 4.480 0.024 0.000 0.353 115 M C 0.465 176.705 176.300 -0.099 0.000 1.304 115 M CA 0.101 55.257 55.300 -0.241 0.000 1.115 115 M CB 0.724 32.908 32.600 -0.694 0.000 1.664 115 M HN 0.338 nan 8.290 nan 0.000 0.459 116 L N 1.119 122.328 121.223 -0.024 0.000 2.653 116 L HA 0.254 4.608 4.340 0.024 0.000 0.230 116 L C 0.122 177.042 176.870 0.083 0.000 1.055 116 L CA 0.376 55.238 54.840 0.037 0.000 0.880 116 L CB 0.381 42.467 42.059 0.046 0.000 1.195 116 L HN 0.619 nan 8.230 nan 0.000 0.492 117 E N 0.688 120.946 120.200 0.097 0.000 2.308 117 E HA 0.550 4.915 4.350 0.024 0.000 0.275 117 E C -1.316 175.387 176.600 0.171 0.000 0.890 117 E CA -0.267 56.244 56.400 0.185 0.000 0.754 117 E CB 3.297 33.125 29.700 0.214 0.000 1.207 117 E HN -0.035 nan 8.360 nan 0.000 0.426 118 M N 1.862 121.569 119.600 0.180 0.000 2.446 118 M HA 0.375 4.870 4.480 0.024 0.000 0.294 118 M C -1.886 174.492 176.300 0.130 0.000 1.158 118 M CA -0.324 55.068 55.300 0.154 0.000 0.899 118 M CB 2.424 35.121 32.600 0.162 0.000 1.687 118 M HN 0.448 nan 8.290 nan 0.000 0.455 119 E N 4.695 124.973 120.200 0.131 0.000 2.275 119 E HA 0.567 4.932 4.350 0.024 0.000 0.270 119 E C -1.522 175.078 176.600 0.000 0.000 0.882 119 E CA -0.547 55.916 56.400 0.106 0.000 0.758 119 E CB 2.742 32.593 29.700 0.251 0.000 1.195 119 E HN 0.587 nan 8.360 nan 0.000 0.419 120 I N 4.236 124.732 120.570 -0.123 0.000 2.468 120 I HA 0.434 4.618 4.170 0.024 0.000 0.284 120 I C -0.948 175.035 176.117 -0.224 0.000 1.038 120 I CA -0.543 60.685 61.300 -0.120 0.000 1.083 120 I CB 1.125 39.079 38.000 -0.077 0.000 1.223 120 I HN 0.379 nan 8.210 nan 0.000 0.443 121 I N 4.628 125.091 120.570 -0.178 0.000 2.478 121 I HA 0.271 4.456 4.170 0.024 0.000 0.287 121 I C 0.361 176.408 176.117 -0.117 0.000 1.042 121 I CA -0.398 60.778 61.300 -0.206 0.000 1.067 121 I CB 1.997 39.883 38.000 -0.190 0.000 1.233 121 I HN 0.576 nan 8.210 nan 0.000 0.431 122 S N 2.661 118.304 115.700 -0.095 0.000 3.682 122 S HA -0.177 4.308 4.470 0.024 0.000 0.354 122 S C -0.118 174.466 174.600 -0.027 0.000 1.034 122 S CA 0.237 58.413 58.200 -0.041 0.000 1.084 122 S CB -1.316 61.873 63.200 -0.020 0.000 0.903 122 S HN 0.707 nan 8.310 nan 0.000 0.470 123 C N 1.580 120.860 119.300 -0.034 0.000 2.184 123 C HA 0.531 5.005 4.460 0.024 0.000 0.328 123 C C 2.082 177.080 174.990 0.014 0.000 1.081 123 C CA -0.483 58.527 59.018 -0.013 0.000 1.533 123 C CB -0.353 27.373 27.740 -0.022 0.000 1.905 123 C HN 0.818 nan 8.230 nan 0.000 0.439 124 G N 2.176 111.004 108.800 0.048 0.000 2.470 124 G HA2 -0.187 3.788 3.960 0.024 0.000 0.220 124 G HA3 -0.187 3.788 3.960 0.024 0.000 0.220 124 G C 1.203 176.110 174.900 0.011 0.000 1.121 124 G CA 0.729 45.842 45.100 0.023 0.000 0.766 124 G HN 0.777 nan 8.290 nan 0.000 0.553 125 N N -0.707 118.004 118.700 0.019 0.000 2.446 125 N HA 0.087 4.842 4.740 0.024 0.000 0.179 125 N C 0.274 175.792 175.510 0.014 0.000 1.054 125 N CA -0.353 52.707 53.050 0.017 0.000 0.905 125 N CB 0.465 38.970 38.487 0.031 0.000 0.973 125 N HN 0.091 nan 8.380 nan 0.000 0.448 126 V N 1.520 121.440 119.914 0.009 0.000 2.655 126 V HA 0.066 4.201 4.120 0.024 0.000 0.300 126 V C 0.856 176.949 176.094 -0.001 0.000 1.044 126 V CA 0.149 62.452 62.300 0.004 0.000 1.095 126 V CB 0.960 32.781 31.823 -0.004 0.000 0.952 126 V HN 0.294 nan 8.190 nan 0.000 0.485 127 T N -0.025 114.529 114.554 0.000 0.000 2.883 127 T HA 0.348 4.712 4.350 0.024 0.000 0.284 127 T C 0.652 175.350 174.700 -0.003 0.000 1.041 127 T CA -0.359 61.739 62.100 -0.002 0.000 1.007 127 T CB 1.420 70.287 68.868 -0.002 0.000 1.220 127 T HN 0.505 nan 8.240 nan 0.000 0.552 128 D N -0.066 120.330 120.400 -0.007 0.000 2.158 128 D HA -0.087 4.568 4.640 0.024 0.000 0.197 128 D C 1.907 178.196 176.300 -0.018 0.000 0.995 128 D CA 1.316 55.308 54.000 -0.013 0.000 0.846 128 D CB -0.056 40.729 40.800 -0.024 0.000 0.941 128 D HN 0.649 nan 8.370 nan 0.000 0.456 129 K N 0.433 120.824 120.400 -0.015 0.000 2.032 129 K HA -0.121 4.214 4.320 0.024 0.000 0.209 129 K C 2.223 178.820 176.600 -0.005 0.000 1.048 129 K CA 1.584 57.863 56.287 -0.013 0.000 0.927 129 K CB -0.371 32.125 32.500 -0.007 0.000 0.712 129 K HN 0.211 nan 8.250 nan 0.000 0.441 130 G N 1.418 110.216 108.800 -0.002 0.000 2.408 130 G HA2 -0.179 3.795 3.960 0.024 0.000 0.217 130 G HA3 -0.179 3.795 3.960 0.024 0.000 0.217 130 G C 1.428 176.331 174.900 0.004 0.000 1.150 130 G CA 0.572 45.668 45.100 -0.006 0.000 0.776 130 G HN 0.177 nan 8.290 nan 0.000 0.542 131 I N 1.548 122.133 120.570 0.025 0.000 2.179 131 I HA -0.095 4.089 4.170 0.024 0.000 0.242 131 I C 2.747 178.939 176.117 0.125 0.000 1.088 131 I CA 0.650 62.002 61.300 0.087 0.000 1.357 131 I CB -0.942 37.120 38.000 0.103 0.000 1.051 131 I HN 0.091 nan 8.210 nan 0.000 0.409 132 I N 1.288 121.868 120.570 0.016 0.000 2.335 132 I HA -0.236 3.949 4.170 0.024 0.000 0.251 132 I C 2.706 178.873 176.117 0.084 0.000 1.129 132 I CA 1.332 62.589 61.300 -0.073 0.000 1.402 132 I CB -1.404 36.511 38.000 -0.141 0.000 1.069 132 I HN 0.130 nan 8.210 nan 0.000 0.424 133 A N 0.813 123.671 122.820 0.064 0.000 2.024 133 A HA -0.153 4.182 4.320 0.024 0.000 0.220 133 A C 2.257 179.788 177.584 -0.088 0.000 1.164 133 A CA 1.069 53.132 52.037 0.043 0.000 0.643 133 A CB -0.782 18.218 19.000 -0.001 0.000 0.806 133 A HN 0.464 nan 8.150 nan 0.000 0.451 134 L N 0.369 121.563 121.223 -0.047 0.000 2.549 134 L HA -0.153 4.202 4.340 0.024 0.000 0.229 134 L C 2.412 179.282 176.870 0.000 0.000 1.158 134 L CA 0.878 55.617 54.840 -0.169 0.000 0.842 134 L CB -0.874 41.184 42.059 -0.001 0.000 0.952 134 L HN 0.718 nan 8.230 nan 0.000 0.452 135 H N -1.193 117.902 119.070 0.042 0.000 2.489 135 H HA -0.175 4.395 4.556 0.024 0.000 0.293 135 H C 1.466 176.752 175.328 -0.069 0.000 1.066 135 H CA 1.155 57.226 56.048 0.038 0.000 1.305 135 H CB -0.451 29.206 29.762 -0.175 0.000 1.386 135 H HN 0.473 nan 8.280 nan 0.000 0.551 136 H N 0.301 119.062 119.070 -0.515 0.000 2.521 136 H HA -0.035 4.536 4.556 0.024 0.000 0.286 136 H C 0.110 175.482 175.328 0.074 0.000 1.034 136 H CA 0.226 56.098 56.048 -0.293 0.000 1.278 136 H CB -0.171 29.386 29.762 -0.341 0.000 1.386 136 H HN 0.236 nan 8.280 nan 0.000 0.567 137 F N 2.829 122.819 119.950 0.067 0.000 2.679 137 F HA 0.101 4.642 4.527 0.024 0.000 0.351 137 F C 1.797 177.638 175.800 0.068 0.000 1.279 137 F CA -0.582 57.458 58.000 0.066 0.000 1.227 137 F CB -0.377 38.658 39.000 0.059 0.000 1.623 137 F HN 0.200 nan 8.300 nan 0.000 0.666 138 R N -0.493 120.150 120.500 0.238 0.000 2.285 138 R HA -0.039 4.315 4.340 0.024 0.000 0.213 138 R C 0.399 176.776 176.300 0.127 0.000 1.068 138 R CA 0.994 57.191 56.100 0.162 0.000 1.004 138 R CB -0.100 30.279 30.300 0.133 0.000 0.873 138 R HN 0.197 nan 8.270 nan 0.000 0.467 139 N N 0.708 119.475 118.700 0.112 0.000 2.230 139 N HA 0.056 4.811 4.740 0.024 0.000 0.202 139 N C -0.365 175.190 175.510 0.075 0.000 1.119 139 N CA -0.223 52.872 53.050 0.076 0.000 0.851 139 N CB 0.394 38.910 38.487 0.049 0.000 0.990 139 N HN 0.101 nan 8.380 nan 0.000 0.497 140 L N 1.663 122.948 121.223 0.103 0.000 2.499 140 L HA -0.000 4.355 4.340 0.024 0.000 0.273 140 L C 1.275 178.189 176.870 0.073 0.000 1.195 140 L CA 0.775 55.670 54.840 0.092 0.000 0.882 140 L CB 0.624 42.754 42.059 0.118 0.000 1.133 140 L HN -0.062 nan 8.230 nan 0.000 0.483 141 K N 3.988 124.439 120.400 0.084 0.000 2.370 141 K HA 0.096 4.430 4.320 0.024 0.000 0.194 141 K C -0.827 175.864 176.600 0.152 0.000 1.070 141 K CA 0.105 56.449 56.287 0.096 0.000 0.998 141 K CB 0.730 33.282 32.500 0.087 0.000 0.911 141 K HN 0.486 nan 8.250 nan 0.000 0.533 142 Y N 0.848 121.147 120.300 -0.001 0.000 2.396 142 Y HA 0.435 4.999 4.550 0.024 0.000 0.332 142 Y C -1.949 173.954 175.900 0.004 0.000 1.034 142 Y CA -1.620 56.480 58.100 0.000 0.000 1.057 142 Y CB 1.502 39.969 38.460 0.012 0.000 1.220 142 Y HN -0.164 nan 8.280 nan 0.000 0.440 143 L N 7.907 128.836 121.223 -0.491 0.000 2.439 143 L HA 0.575 4.930 4.340 0.024 0.000 0.270 143 L C -2.411 174.176 176.870 -0.472 0.000 0.972 143 L CA -0.665 53.940 54.840 -0.393 0.000 0.836 143 L CB 1.321 43.165 42.059 -0.359 0.000 1.255 143 L HN 0.539 nan 8.230 nan 0.000 0.404 144 F N 6.360 126.002 119.950 -0.513 0.000 2.449 144 F HA 0.708 5.250 4.527 0.024 0.000 0.342 144 F C -1.699 174.010 175.800 -0.152 0.000 1.127 144 F CA -1.257 56.536 58.000 -0.345 0.000 0.975 144 F CB 1.141 39.995 39.000 -0.243 0.000 1.146 144 F HN 0.326 nan 8.300 nan 0.000 0.444 145 L N 5.408 126.451 121.223 -0.301 0.000 2.333 145 L HA 0.632 4.987 4.340 0.024 0.000 0.280 145 L C -0.403 176.193 176.870 -0.457 0.000 1.004 145 L CA -0.778 53.845 54.840 -0.361 0.000 0.820 145 L CB 1.867 43.842 42.059 -0.140 0.000 1.247 145 L HN 0.633 nan 8.230 nan 0.000 0.416 146 S N 1.531 116.937 115.700 -0.491 0.000 2.572 146 S HA 0.381 4.866 4.470 0.024 0.000 0.274 146 S C -0.661 173.825 174.600 -0.190 0.000 1.150 146 S CA -0.426 57.564 58.200 -0.349 0.000 0.944 146 S CB 1.203 64.092 63.200 -0.518 0.000 1.071 146 S HN 0.770 nan 8.310 nan 0.000 0.479 147 D N 2.569 122.911 120.400 -0.096 0.000 2.705 147 D HA -0.157 4.498 4.640 0.024 0.000 0.240 147 D C -0.942 175.324 176.300 -0.057 0.000 1.137 147 D CA 0.964 54.929 54.000 -0.058 0.000 0.677 147 D CB -1.466 39.307 40.800 -0.045 0.000 1.049 147 D HN 0.554 nan 8.370 nan 0.000 0.427 148 L N 1.001 122.191 121.223 -0.054 0.000 2.387 148 L HA 0.345 4.699 4.340 0.024 0.000 0.259 148 L C -1.104 175.751 176.870 -0.025 0.000 1.050 148 L CA -1.649 53.166 54.840 -0.041 0.000 0.922 148 L CB 1.235 43.265 42.059 -0.049 0.000 1.280 148 L HN -0.024 nan 8.230 nan 0.000 0.449 149 P HA -0.109 nan 4.420 nan 0.000 0.222 149 P C 1.351 178.644 177.300 -0.012 0.000 1.147 149 P CA 0.867 63.958 63.100 -0.014 0.000 0.790 149 P CB 0.393 32.085 31.700 -0.014 0.000 0.780 150 G N 0.010 108.803 108.800 -0.011 0.000 2.744 150 G HA2 0.007 3.982 3.960 0.024 0.000 0.211 150 G HA3 0.007 3.982 3.960 0.024 0.000 0.211 150 G C 0.523 175.418 174.900 -0.008 0.000 1.143 150 G CA 0.007 45.103 45.100 -0.008 0.000 0.788 150 G HN 0.194 nan 8.290 nan 0.000 0.534 151 V N 1.900 121.808 119.914 -0.009 0.000 2.322 151 V HA 0.212 4.346 4.120 0.024 0.000 0.258 151 V C 0.659 176.749 176.094 -0.007 0.000 1.074 151 V CA -0.313 61.983 62.300 -0.007 0.000 0.909 151 V CB 1.109 32.929 31.823 -0.006 0.000 1.090 151 V HN 0.113 nan 8.190 nan 0.000 0.486 152 K N 2.201 122.596 120.400 -0.008 0.000 2.361 152 K HA 0.213 4.548 4.320 0.024 0.000 0.194 152 K C 0.517 177.113 176.600 -0.008 0.000 1.032 152 K CA 0.276 56.558 56.287 -0.008 0.000 1.048 152 K CB 0.682 33.177 32.500 -0.009 0.000 0.842 152 K HN 0.487 nan 8.250 nan 0.000 0.526 153 E N 1.378 121.573 120.200 -0.010 0.000 3.786 153 E HA 0.055 4.419 4.350 0.024 0.000 0.215 153 E C 0.624 177.220 176.600 -0.007 0.000 1.188 153 E CA -0.048 56.345 56.400 -0.012 0.000 1.248 153 E CB 0.898 30.586 29.700 -0.020 0.000 1.260 153 E HN 0.254 nan 8.360 nan 0.000 0.426 154 K N -0.193 120.208 120.400 0.003 0.000 2.209 154 K HA -0.132 4.203 4.320 0.024 0.000 0.204 154 K C 0.886 177.496 176.600 0.018 0.000 1.048 154 K CA 1.164 57.460 56.287 0.016 0.000 0.940 154 K CB 0.204 32.716 32.500 0.019 0.000 0.729 154 K HN -0.075 nan 8.250 nan 0.000 0.451 155 E N 1.500 121.705 120.200 0.008 0.000 2.152 155 E HA -0.057 4.307 4.350 0.024 0.000 0.192 155 E C 1.686 178.284 176.600 -0.003 0.000 0.983 155 E CA 1.115 57.519 56.400 0.007 0.000 0.818 155 E CB 0.063 29.764 29.700 0.002 0.000 0.758 155 E HN 0.357 nan 8.360 nan 0.000 0.467 156 K N 0.304 120.693 120.400 -0.019 0.000 2.097 156 K HA -0.048 4.286 4.320 0.024 0.000 0.205 156 K C 2.053 178.614 176.600 -0.065 0.000 1.050 156 K CA 0.904 57.165 56.287 -0.043 0.000 0.938 156 K CB -0.109 32.360 32.500 -0.053 0.000 0.718 156 K HN 0.128 nan 8.250 nan 0.000 0.442 157 I N 0.691 121.235 120.570 -0.043 0.000 2.179 157 I HA -0.297 3.887 4.170 0.024 0.000 0.242 157 I C 2.207 178.349 176.117 0.040 0.000 1.088 157 I CA 1.151 62.425 61.300 -0.043 0.000 1.357 157 I CB -0.299 37.735 38.000 0.056 0.000 1.051 157 I HN -0.062 nan 8.210 nan 0.000 0.409 158 V N 0.382 120.345 119.914 0.082 0.000 2.287 158 V HA -0.307 3.828 4.120 0.024 0.000 0.248 158 V C 2.502 178.639 176.094 0.072 0.000 1.053 158 V CA 1.735 64.101 62.300 0.110 0.000 1.027 158 V CB -0.702 31.162 31.823 0.067 0.000 0.646 158 V HN 0.462 nan 8.190 nan 0.000 0.447 159 Q N -0.404 119.405 119.800 0.014 0.000 2.119 159 Q HA -0.069 4.286 4.340 0.024 0.000 0.201 159 Q C 2.422 178.396 176.000 -0.043 0.000 0.972 159 Q CA 1.754 57.552 55.803 -0.008 0.000 0.847 159 Q CB -0.770 27.954 28.738 -0.024 0.000 0.903 159 Q HN 0.659 nan 8.270 nan 0.000 0.433 160 A N 0.129 122.879 122.820 -0.117 0.000 1.883 160 A HA -0.158 4.176 4.320 0.024 0.000 0.217 160 A C 1.803 179.258 177.584 -0.216 0.000 1.186 160 A CA 1.328 53.221 52.037 -0.239 0.000 0.624 160 A CB -0.774 17.981 19.000 -0.408 0.000 0.822 160 A HN 0.284 nan 8.150 nan 0.000 0.444 161 F N -0.121 119.810 119.950 -0.031 0.000 2.456 161 F HA 0.050 4.591 4.527 0.024 0.000 0.298 161 F C 2.185 177.984 175.800 -0.002 0.000 1.104 161 F CA 1.155 59.149 58.000 -0.010 0.000 1.435 161 F CB -0.098 38.903 39.000 0.001 0.000 1.078 161 F HN 0.137 nan 8.300 nan 0.000 0.546 162 K N -0.605 119.880 120.400 0.143 0.000 2.211 162 K HA -0.084 4.250 4.320 0.024 0.000 0.203 162 K C 1.893 178.530 176.600 0.060 0.000 1.050 162 K CA 1.558 57.901 56.287 0.093 0.000 0.945 162 K CB -0.192 32.341 32.500 0.055 0.000 0.732 162 K HN 0.175 nan 8.250 nan 0.000 0.451 163 T N 0.015 114.588 114.554 0.031 0.000 2.852 163 T HA -0.078 4.286 4.350 0.024 0.000 0.256 163 T C 1.979 176.696 174.700 0.027 0.000 1.038 163 T CA 1.498 63.604 62.100 0.010 0.000 1.141 163 T CB -0.000 68.851 68.868 -0.028 0.000 0.869 163 T HN 0.300 nan 8.240 nan 0.000 0.439 164 S N 0.617 116.336 115.700 0.031 0.000 2.470 164 S HA 0.231 4.715 4.470 0.024 0.000 0.225 164 S C 0.760 175.443 174.600 0.140 0.000 1.006 164 S CA 0.154 58.390 58.200 0.059 0.000 0.934 164 S CB -0.178 63.028 63.200 0.009 0.000 0.778 164 S HN 0.362 nan 8.310 nan 0.000 0.517 165 L N 1.722 123.053 121.223 0.181 0.000 2.511 165 L HA 0.359 4.714 4.340 0.024 0.000 0.252 165 L C -2.311 174.634 176.870 0.125 0.000 1.542 165 L CA -1.358 53.585 54.840 0.172 0.000 0.822 165 L CB 1.943 44.136 42.059 0.224 0.000 1.050 165 L HN -0.007 nan 8.230 nan 0.000 0.516 166 P HA -0.111 nan 4.420 nan 0.000 0.225 166 P C 1.135 178.471 177.300 0.061 0.000 1.148 166 P CA 0.936 64.079 63.100 0.071 0.000 0.779 166 P CB 0.254 31.986 31.700 0.055 0.000 0.780 167 S N -1.827 113.910 115.700 0.062 0.000 2.556 167 S HA 0.129 4.614 4.470 0.024 0.000 0.216 167 S C 0.636 175.266 174.600 0.050 0.000 0.970 167 S CA -0.523 57.708 58.200 0.053 0.000 0.912 167 S CB -0.901 62.329 63.200 0.050 0.000 0.790 167 S HN -0.023 nan 8.310 nan 0.000 0.504 168 L N 3.112 124.362 121.223 0.046 0.000 2.410 168 L HA 0.328 4.683 4.340 0.024 0.000 0.273 168 L C 0.262 177.141 176.870 0.016 0.000 1.152 168 L CA 0.157 55.005 54.840 0.015 0.000 0.855 168 L CB 0.460 42.491 42.059 -0.047 0.000 1.129 168 L HN 0.307 nan 8.230 nan 0.000 0.463 169 E N 4.870 125.093 120.200 0.039 0.000 2.052 169 E HA 0.226 4.590 4.350 0.024 0.000 0.283 169 E C -1.374 175.198 176.600 -0.046 0.000 1.071 169 E CA -0.648 55.786 56.400 0.057 0.000 0.851 169 E CB 0.666 30.472 29.700 0.177 0.000 1.066 169 E HN 0.573 nan 8.360 nan 0.000 0.396 170 L N 5.636 126.822 121.223 -0.063 0.000 2.276 170 L HA 0.344 4.698 4.340 0.024 0.000 0.286 170 L C -0.844 175.990 176.870 -0.059 0.000 1.024 170 L CA -0.227 54.542 54.840 -0.119 0.000 0.826 170 L CB 1.005 43.018 42.059 -0.076 0.000 1.211 170 L HN 0.362 nan 8.230 nan 0.000 0.422 171 K N 5.999 126.352 120.400 -0.079 0.000 2.265 171 K HA 0.581 4.915 4.320 0.024 0.000 0.267 171 K C -1.653 175.037 176.600 0.151 0.000 0.994 171 K CA -0.524 55.790 56.287 0.044 0.000 0.860 171 K CB 0.785 33.295 32.500 0.015 0.000 1.099 171 K HN 0.679 nan 8.250 nan 0.000 0.448 172 L N 4.126 125.422 121.223 0.122 0.000 2.349 172 L HA 0.348 4.702 4.340 0.024 0.000 0.278 172 L C -0.895 176.046 176.870 0.118 0.000 0.996 172 L CA -0.797 54.100 54.840 0.095 0.000 0.825 172 L CB 1.820 43.911 42.059 0.054 0.000 1.243 172 L HN 0.613 nan 8.230 nan 0.000 0.412 173 D N 5.411 125.881 120.400 0.116 0.000 2.551 173 D HA 0.471 5.125 4.640 0.024 0.000 0.294 173 D C -0.560 175.754 176.300 0.023 0.000 1.201 173 D CA 0.110 54.168 54.000 0.096 0.000 0.941 173 D CB 0.968 41.875 40.800 0.177 0.000 0.995 173 D HN 0.244 nan 8.370 nan 0.000 0.502 174 L N 0.479 121.712 121.223 0.018 0.000 2.370 174 L HA 0.430 4.785 4.340 0.024 0.000 0.266 174 L C 0.882 177.755 176.870 0.006 0.000 1.002 174 L CA -0.977 53.862 54.840 -0.001 0.000 0.818 174 L CB 2.405 44.462 42.059 -0.003 0.000 1.325 174 L HN -0.204 nan 8.230 nan 0.000 0.418 175 K N 0.000 120.400 120.400 0.000 0.000 2.780 175 K HA 0.000 4.335 4.320 0.024 0.000 0.191 175 K CA 0.000 56.288 56.287 0.002 0.000 0.838 175 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543