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 3e4g_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 0.000 174.742 174.600 0.236 0.000 1.055 0 S CA 0.000 58.315 58.200 0.192 0.000 1.107 0 S CB 0.000 63.341 63.200 0.235 0.000 0.593 1 F N 0.838 120.827 119.950 0.065 0.000 2.134 1 F HA 0.131 4.672 4.527 0.022 0.000 0.299 1 F C 1.702 177.605 175.800 0.172 0.000 1.097 1 F CA 1.518 59.552 58.000 0.058 0.000 1.264 1 F CB -0.366 38.519 39.000 -0.190 0.000 1.001 1 F HN 0.700 nan 8.300 nan 0.000 0.479 2 W N 0.969 122.343 121.300 0.123 0.000 2.388 2 W HA -0.122 4.535 4.660 -0.005 0.000 0.294 2 W C 2.425 178.880 176.519 -0.107 0.000 1.212 2 W CA 1.089 58.412 57.345 -0.036 0.000 1.271 2 W CB -0.361 29.149 29.460 0.083 0.000 1.126 2 W HN 0.043 nan 8.180 nan 0.000 0.535 3 E N -0.770 119.570 120.200 0.234 0.000 2.051 3 E HA -0.278 4.075 4.350 0.004 0.000 0.192 3 E C 1.736 178.359 176.600 0.038 0.000 0.991 3 E CA 1.614 58.084 56.400 0.116 0.000 0.799 3 E CB -0.704 29.081 29.700 0.142 0.000 0.748 3 E HN 0.387 nan 8.360 nan 0.000 0.449 4 W N 1.523 122.780 121.300 -0.073 0.000 2.335 4 W HA -0.215 4.439 4.660 -0.010 0.000 0.311 4 W C 2.003 178.437 176.519 -0.143 0.000 1.213 4 W CA 1.141 58.424 57.345 -0.104 0.000 1.274 4 W CB -0.441 28.945 29.460 -0.123 0.000 1.148 4 W HN 0.069 nan 8.180 nan 0.000 0.498 5 L N 1.711 122.582 121.223 -0.587 0.000 2.017 5 L HA -0.235 4.108 4.340 0.004 0.000 0.208 5 L C 2.321 178.907 176.870 -0.474 0.000 1.073 5 L CA 2.429 56.798 54.840 -0.784 0.000 0.745 5 L CB -1.420 40.316 42.059 -0.538 0.000 0.894 5 L HN 0.160 nan 8.230 nan 0.000 0.432 6 N N -0.663 117.834 118.700 -0.340 0.000 2.166 6 N HA -0.184 4.558 4.740 0.004 0.000 0.186 6 N C 1.738 177.119 175.510 -0.216 0.000 1.019 6 N CA 1.321 54.180 53.050 -0.318 0.000 0.856 6 N CB 0.076 38.320 38.487 -0.404 0.000 0.993 6 N HN 0.510 nan 8.380 nan 0.000 0.426 7 A N 0.624 123.298 122.820 -0.242 0.000 1.877 7 A HA -0.080 4.242 4.320 0.004 0.000 0.216 7 A C 2.357 179.822 177.584 -0.200 0.000 1.186 7 A CA 1.136 53.066 52.037 -0.178 0.000 0.620 7 A CB -0.885 18.033 19.000 -0.137 0.000 0.822 7 A HN 0.200 nan 8.150 nan 0.000 0.443 8 V N -1.346 118.327 119.914 -0.402 0.000 2.667 8 V HA -0.142 3.980 4.120 0.004 0.000 0.252 8 V C 2.147 178.161 176.094 -0.134 0.000 1.065 8 V CA 1.532 63.633 62.300 -0.332 0.000 1.083 8 V CB -0.680 30.767 31.823 -0.627 0.000 0.692 8 V HN 0.595 nan 8.190 nan 0.000 0.468 9 F N 0.659 120.446 119.950 -0.271 0.000 2.171 9 F HA -0.189 4.349 4.527 0.018 0.000 0.300 9 F C 2.128 177.957 175.800 0.048 0.000 1.090 9 F CA 2.250 60.179 58.000 -0.118 0.000 1.293 9 F CB -0.172 38.743 39.000 -0.142 0.000 1.013 9 F HN 0.297 nan 8.300 nan 0.000 0.486 10 N N -0.591 118.225 118.700 0.195 0.000 2.395 10 N HA -0.043 4.699 4.740 0.004 0.000 0.175 10 N C 0.410 175.954 175.510 0.058 0.000 1.029 10 N CA 0.051 53.234 53.050 0.222 0.000 0.897 10 N CB 0.050 38.623 38.487 0.143 0.000 0.991 10 N HN -0.021 nan 8.380 nan 0.000 0.441 11 K N 1.515 121.913 120.400 -0.003 0.000 2.448 11 K HA 0.066 4.389 4.320 0.004 0.000 0.278 11 K C -0.579 175.948 176.600 -0.121 0.000 1.009 11 K CA -0.139 56.102 56.287 -0.077 0.000 0.995 11 K CB 0.552 33.016 32.500 -0.061 0.000 0.917 11 K HN -0.213 nan 8.250 nan 0.000 0.481 12 V N 4.212 123.909 119.914 -0.361 0.000 2.572 12 V HA -0.032 4.090 4.120 0.004 0.000 0.291 12 V C 0.255 176.115 176.094 -0.390 0.000 1.039 12 V CA -0.009 61.894 62.300 -0.662 0.000 1.055 12 V CB 1.127 32.341 31.823 -1.016 0.000 0.969 12 V HN 0.806 nan 8.190 nan 0.000 0.482 13 D N 3.260 123.499 120.400 -0.268 0.000 2.454 13 D HA 0.181 4.823 4.640 0.004 0.000 0.225 13 D C 1.010 177.200 176.300 -0.185 0.000 1.081 13 D CA -0.331 53.581 54.000 -0.146 0.000 0.864 13 D CB 0.564 41.344 40.800 -0.033 0.000 1.040 13 D HN 0.585 nan 8.370 nan 0.000 0.517 14 H N 2.222 121.260 119.070 -0.052 0.000 2.457 14 H HA -0.081 4.481 4.556 0.010 0.000 0.294 14 H C 0.649 175.966 175.328 -0.017 0.000 1.064 14 H CA 0.816 56.836 56.048 -0.047 0.000 1.330 14 H CB 0.583 30.313 29.762 -0.053 0.000 1.395 14 H HN 0.506 nan 8.280 nan 0.000 0.541 15 D N 0.558 121.006 120.400 0.081 0.000 2.144 15 D HA -0.120 4.522 4.640 0.004 0.000 0.199 15 D C 2.390 178.714 176.300 0.040 0.000 0.984 15 D CA 0.732 54.765 54.000 0.054 0.000 0.834 15 D CB -0.030 40.795 40.800 0.042 0.000 0.955 15 D HN 0.171 nan 8.370 nan 0.000 0.465 16 R N 0.933 121.450 120.500 0.029 0.000 2.075 16 R HA 0.006 4.349 4.340 0.004 0.000 0.232 16 R C 2.291 178.615 176.300 0.039 0.000 1.126 16 R CA 0.788 56.908 56.100 0.034 0.000 0.963 16 R CB -0.761 29.563 30.300 0.041 0.000 0.858 16 R HN 0.165 nan 8.270 nan 0.000 0.435 17 I N 0.279 120.866 120.570 0.030 0.000 2.208 17 I HA -0.320 3.852 4.170 0.004 0.000 0.245 17 I C 2.669 178.814 176.117 0.047 0.000 1.097 17 I CA 1.639 62.964 61.300 0.042 0.000 1.363 17 I CB -0.380 37.639 38.000 0.032 0.000 1.051 17 I HN 0.250 nan 8.210 nan 0.000 0.413 18 R N 0.879 121.409 120.500 0.049 0.000 2.081 18 R HA -0.193 4.149 4.340 0.004 0.000 0.235 18 R C 1.775 178.093 176.300 0.031 0.000 1.131 18 R CA 2.027 58.151 56.100 0.039 0.000 0.960 18 R CB -0.131 30.192 30.300 0.039 0.000 0.856 18 R HN 0.320 nan 8.270 nan 0.000 0.436 19 D N -0.443 119.976 120.400 0.032 0.000 2.123 19 D HA -0.106 4.536 4.640 0.004 0.000 0.200 19 D C 1.658 177.973 176.300 0.025 0.000 0.976 19 D CA 1.639 55.655 54.000 0.026 0.000 0.831 19 D CB 0.227 41.044 40.800 0.027 0.000 0.974 19 D HN 0.332 nan 8.370 nan 0.000 0.469 20 V N -4.066 115.867 119.914 0.031 0.000 3.556 20 V HA 0.586 4.708 4.120 0.004 0.000 0.287 20 V C 0.788 176.903 176.094 0.035 0.000 1.422 20 V CA 0.450 62.768 62.300 0.030 0.000 1.038 20 V CB 0.188 32.031 31.823 0.033 0.000 0.850 20 V HN 0.204 nan 8.190 nan 0.000 0.437 21 G N 0.764 109.588 108.800 0.040 0.000 2.690 21 G HA2 -0.084 3.878 3.960 0.004 0.000 0.686 21 G HA3 -0.084 3.878 3.960 0.004 0.000 0.686 21 G C -1.764 173.176 174.900 0.067 0.000 1.277 21 G CA -0.210 44.917 45.100 0.046 0.000 0.799 21 G HN 0.249 nan 8.290 nan 0.000 0.613 22 P HA -0.005 nan 4.420 nan 0.000 0.215 22 P C 1.322 178.701 177.300 0.131 0.000 1.153 22 P CA 1.856 65.013 63.100 0.095 0.000 0.853 22 P CB -0.005 31.742 31.700 0.079 0.000 0.788 23 D N -1.473 119.007 120.400 0.133 0.000 2.117 23 D HA -0.169 4.473 4.640 0.004 0.000 0.197 23 D C 2.100 178.508 176.300 0.180 0.000 0.987 23 D CA 0.974 55.082 54.000 0.180 0.000 0.829 23 D CB -0.280 40.630 40.800 0.183 0.000 0.961 23 D HN -0.067 nan 8.370 nan 0.000 0.460 24 R N 1.077 121.650 120.500 0.122 0.000 2.075 24 R HA 0.051 4.393 4.340 0.004 0.000 0.232 24 R C 1.833 178.194 176.300 0.101 0.000 1.126 24 R CA 1.665 57.826 56.100 0.102 0.000 0.963 24 R CB -0.874 29.460 30.300 0.057 0.000 0.858 24 R HN 0.123 nan 8.270 nan 0.000 0.435 25 A N 0.248 123.137 122.820 0.115 0.000 1.902 25 A HA -0.018 4.304 4.320 0.004 0.000 0.217 25 A C 2.357 180.044 177.584 0.171 0.000 1.181 25 A CA 1.832 53.953 52.037 0.139 0.000 0.623 25 A CB -1.021 18.071 19.000 0.152 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 A N -0.698 122.250 122.820 0.212 0.000 1.930 26 A HA -0.010 4.312 4.320 0.004 0.000 0.217 26 A C 2.407 180.122 177.584 0.219 0.000 1.175 26 A CA 1.860 54.066 52.037 0.282 0.000 0.627 26 A CB -0.749 18.452 19.000 0.335 0.000 0.815 26 A HN 0.440 nan 8.150 nan 0.000 0.443 27 S N -0.109 115.685 115.700 0.157 0.000 2.368 27 S HA -0.186 4.286 4.470 0.004 0.000 0.225 27 S C 1.834 176.437 174.600 0.005 0.000 1.030 27 S CA 1.641 59.889 58.200 0.081 0.000 0.999 27 S CB -0.296 62.987 63.200 0.138 0.000 0.844 27 S HN 0.721 nan 8.310 nan 0.000 0.459 28 E N -0.093 120.114 120.200 0.012 0.000 2.051 28 E HA -0.199 4.153 4.350 0.004 0.000 0.192 28 E C 1.790 178.478 176.600 0.146 0.000 0.991 28 E CA 1.284 57.705 56.400 0.034 0.000 0.799 28 E CB -0.216 29.525 29.700 0.068 0.000 0.748 28 E HN 0.690 nan 8.360 nan 0.000 0.449 29 W N 1.710 122.903 121.300 -0.179 0.000 2.317 29 W HA -0.220 4.432 4.660 -0.014 0.000 0.318 29 W C 1.701 178.119 176.519 -0.168 0.000 1.227 29 W CA 1.484 58.629 57.345 -0.334 0.000 1.269 29 W CB -0.610 28.275 29.460 -0.959 0.000 1.155 29 W HN -0.028 nan 8.180 nan 0.000 0.484 30 L N -0.023 120.899 121.223 -0.501 0.000 2.017 30 L HA -0.272 4.070 4.340 0.004 0.000 0.208 30 L C 2.681 179.357 176.870 -0.323 0.000 1.073 30 L CA 1.030 55.462 54.840 -0.680 0.000 0.745 30 L CB -1.134 40.667 42.059 -0.429 0.000 0.894 30 L HN 0.047 nan 8.230 nan 0.000 0.432 31 L N 0.314 121.470 121.223 -0.111 0.000 2.046 31 L HA -0.195 4.147 4.340 0.004 0.000 0.208 31 L C 2.862 179.784 176.870 0.086 0.000 1.077 31 L CA 1.862 56.717 54.840 0.024 0.000 0.747 31 L CB -1.183 40.937 42.059 0.102 0.000 0.896 31 L HN 0.498 nan 8.230 nan 0.000 0.432 32 R N -0.695 119.882 120.500 0.128 0.000 2.148 32 R HA -0.116 4.226 4.340 0.004 0.000 0.227 32 R C 1.711 178.102 176.300 0.153 0.000 1.103 32 R CA 1.487 57.615 56.100 0.048 0.000 0.983 32 R CB -0.870 29.327 30.300 -0.171 0.000 0.874 32 R HN 0.285 nan 8.270 nan 0.000 0.451 33 C N 1.337 120.638 119.300 0.002 0.000 2.625 33 C HA 0.373 4.835 4.460 0.004 0.000 0.285 33 C C 1.273 176.206 174.990 -0.095 0.000 1.279 33 C CA 0.182 59.180 59.018 -0.035 0.000 1.698 33 C CB -0.732 26.856 27.740 -0.254 0.000 1.821 33 C HN 0.850 nan 8.230 nan 0.000 0.600 34 G N 0.782 109.548 108.800 -0.058 0.000 2.147 34 G HA2 -0.011 3.951 3.960 0.004 0.000 0.244 34 G HA3 -0.011 3.951 3.960 0.004 0.000 0.244 34 G C 0.075 174.920 174.900 -0.093 0.000 1.005 34 G CA 0.338 45.403 45.100 -0.058 0.000 0.713 34 G HN 0.875 nan 8.290 nan 0.000 0.515 35 A N -0.835 121.904 122.820 -0.136 0.000 2.263 35 A HA 0.999 5.321 4.320 0.004 0.000 0.318 35 A C 0.141 177.684 177.584 -0.069 0.000 1.111 35 A CA -0.402 51.556 52.037 -0.132 0.000 0.901 35 A CB 0.997 19.866 19.000 -0.220 0.000 1.280 35 A HN 0.617 nan 8.150 nan 0.000 0.503 36 M N 0.173 119.766 119.600 -0.011 0.000 2.572 36 M HA 0.570 5.052 4.480 0.004 0.000 0.299 36 M C -0.861 175.584 176.300 0.242 0.000 1.205 36 M CA -0.873 54.495 55.300 0.114 0.000 0.876 36 M CB 2.289 34.967 32.600 0.131 0.000 1.728 36 M HN 0.742 nan 8.290 nan 0.000 0.458 37 V N -0.603 119.402 119.914 0.151 0.000 3.040 37 V HA 0.807 4.929 4.120 0.004 0.000 0.312 37 V C -1.308 174.430 176.094 -0.593 0.000 1.115 37 V CA -0.826 61.400 62.300 -0.123 0.000 0.998 37 V CB 2.289 33.959 31.823 -0.256 0.000 1.042 37 V HN 1.005 nan 8.190 nan 0.000 0.433 38 R N 1.639 121.519 120.500 -1.033 0.000 2.575 38 R HA 0.576 4.918 4.340 0.004 0.000 0.293 38 R C -1.852 173.993 176.300 -0.758 0.000 0.983 38 R CA -0.591 54.775 56.100 -1.223 0.000 0.887 38 R CB 1.751 30.881 30.300 -1.949 0.000 1.184 38 R HN 0.843 nan 8.270 nan 0.000 0.445 39 Y N 2.062 122.158 120.300 -0.341 0.000 2.301 39 Y HA 0.197 4.747 4.550 0.001 0.000 0.325 39 Y C 0.912 176.709 175.900 -0.172 0.000 1.203 39 Y CA -0.328 57.681 58.100 -0.152 0.000 1.255 39 Y CB 0.530 38.990 38.460 0.001 0.000 1.232 39 Y HN 0.353 nan 8.280 nan 0.000 0.501 40 H N 1.185 120.322 119.070 0.111 0.000 3.064 40 H HA 0.038 4.595 4.556 0.003 0.000 0.329 40 H C 1.262 176.610 175.328 0.033 0.000 1.020 40 H CA 1.831 57.888 56.048 0.015 0.000 1.402 40 H CB 0.322 30.055 29.762 -0.048 0.000 1.379 40 H HN 0.979 nan 8.280 nan 0.000 0.594 41 G N 3.168 112.023 108.800 0.092 0.000 2.179 41 G HA2 -0.222 3.740 3.960 0.004 0.000 0.260 41 G HA3 -0.222 3.740 3.960 0.004 0.000 0.260 41 G C 0.081 175.007 174.900 0.043 0.000 0.977 41 G CA -0.110 45.027 45.100 0.063 0.000 0.641 41 G HN 0.539 nan 8.290 nan 0.000 0.533 42 Q N -0.528 119.279 119.800 0.011 0.000 2.337 42 Q HA 0.470 4.812 4.340 0.004 0.000 0.266 42 Q C 0.807 176.751 176.000 -0.094 0.000 1.023 42 Q CA -0.535 55.254 55.803 -0.024 0.000 0.829 42 Q CB 1.750 30.472 28.738 -0.026 0.000 1.306 42 Q HN 0.459 nan 8.270 nan 0.000 0.449 43 Q N 1.800 121.565 119.800 -0.057 0.000 2.163 43 Q HA -0.015 4.327 4.340 0.004 0.000 0.198 43 Q C 0.158 176.133 176.000 -0.041 0.000 0.954 43 Q CA 0.583 56.359 55.803 -0.045 0.000 0.851 43 Q CB 0.485 29.221 28.738 -0.003 0.000 0.928 43 Q HN 0.499 nan 8.270 nan 0.000 0.459 44 R N -0.813 119.662 120.500 -0.042 0.000 2.459 44 R HA 0.176 4.518 4.340 0.004 0.000 0.281 44 R C -1.318 174.930 176.300 -0.087 0.000 1.050 44 R CA -0.631 55.480 56.100 0.019 0.000 1.055 44 R CB 0.398 30.705 30.300 0.011 0.000 1.045 44 R HN -0.059 nan 8.270 nan 0.000 0.495 45 W N 1.279 122.522 121.300 -0.094 0.000 2.313 45 W HA 0.187 4.847 4.660 0.000 0.000 0.328 45 W C 0.089 176.526 176.519 -0.137 0.000 1.197 45 W CA -0.398 56.867 57.345 -0.132 0.000 1.235 45 W CB 0.911 30.308 29.460 -0.106 0.000 1.158 45 W HN 0.344 nan 8.180 nan 0.000 0.578 46 Q N 3.317 123.106 119.800 -0.018 0.000 2.323 46 Q HA 0.088 4.430 4.340 0.004 0.000 0.257 46 Q C 0.693 176.734 176.000 0.068 0.000 1.022 46 Q CA 0.073 55.856 55.803 -0.032 0.000 0.919 46 Q CB 0.768 29.394 28.738 -0.186 0.000 1.220 46 Q HN 0.719 nan 8.270 nan 0.000 0.427 47 K N 0.105 120.553 120.400 0.080 0.000 2.491 47 K HA 0.170 4.492 4.320 0.004 0.000 0.211 47 K C -0.228 176.416 176.600 0.073 0.000 1.210 47 K CA -0.205 56.125 56.287 0.071 0.000 1.003 47 K CB 0.889 33.422 32.500 0.056 0.000 1.009 47 K HN 0.201 nan 8.250 nan 0.000 0.577 48 D N 0.578 121.039 120.400 0.101 0.000 2.344 48 D HA 0.067 4.709 4.640 0.004 0.000 0.239 48 D C 0.336 176.686 176.300 0.083 0.000 1.064 48 D CA -0.864 53.199 54.000 0.105 0.000 0.829 48 D CB 1.004 41.899 40.800 0.159 0.000 1.129 48 D HN 0.106 nan 8.370 nan 0.000 0.506 49 Y N 4.507 124.785 120.300 -0.037 0.000 2.139 49 Y HA -0.284 4.268 4.550 0.004 0.000 0.282 49 Y C 1.394 177.253 175.900 -0.070 0.000 1.179 49 Y CA 1.837 59.911 58.100 -0.044 0.000 1.161 49 Y CB 0.112 38.544 38.460 -0.048 0.000 0.970 49 Y HN 0.420 nan 8.280 nan 0.000 0.511 50 N N -0.677 118.058 118.700 0.058 0.000 2.512 50 N HA -0.107 4.635 4.740 0.004 0.000 0.183 50 N C 0.556 175.934 175.510 -0.220 0.000 1.073 50 N CA 1.317 54.313 53.050 -0.090 0.000 0.911 50 N CB -0.396 37.974 38.487 -0.194 0.000 0.964 50 N HN 0.633 nan 8.380 nan 0.000 0.447 51 H N -0.799 118.278 119.070 0.011 0.000 2.549 51 H HA 0.265 4.825 4.556 0.006 0.000 0.279 51 H C 0.264 175.565 175.328 -0.046 0.000 1.018 51 H CA -0.506 55.535 56.048 -0.012 0.000 1.175 51 H CB 0.518 30.279 29.762 -0.001 0.000 1.485 51 H HN -0.003 nan 8.280 nan 0.000 0.543 52 L N 3.126 124.346 121.223 -0.005 0.000 2.506 52 L HA 0.056 4.398 4.340 0.004 0.000 0.281 52 L C -1.657 175.200 176.870 -0.021 0.000 1.228 52 L CA -1.755 53.062 54.840 -0.039 0.000 0.850 52 L CB 0.234 42.202 42.059 -0.151 0.000 1.110 52 L HN 0.103 nan 8.230 nan 0.000 0.496 53 P HA 0.074 nan 4.420 nan 0.000 0.271 53 P C 0.124 177.434 177.300 0.016 0.000 1.218 53 P CA -0.345 62.732 63.100 -0.037 0.000 0.780 53 P CB 0.939 32.527 31.700 -0.187 0.000 0.901 54 T N -1.370 113.207 114.554 0.039 0.000 3.021 54 T HA 0.226 4.578 4.350 0.004 0.000 0.245 54 T C 1.228 175.961 174.700 0.055 0.000 1.028 54 T CA 0.617 62.740 62.100 0.038 0.000 1.139 54 T CB -1.208 67.679 68.868 0.031 0.000 0.884 54 T HN 0.654 nan 8.240 nan 0.000 0.457 55 G N 3.447 112.294 108.800 0.078 0.000 2.521 55 G HA2 -0.079 3.883 3.960 0.004 0.000 0.939 55 G HA3 -0.079 3.883 3.960 0.004 0.000 0.939 55 G C -2.304 172.620 174.900 0.040 0.000 1.342 55 G CA -0.316 44.845 45.100 0.101 0.000 0.898 55 G HN 0.579 nan 8.290 nan 0.000 0.521 56 P HA 0.277 nan 4.420 nan 0.000 0.271 56 P C 0.270 177.530 177.300 -0.068 0.000 1.218 56 P CA -0.660 62.406 63.100 -0.057 0.000 0.780 56 P CB 0.662 32.299 31.700 -0.105 0.000 0.901 57 L N 3.215 124.411 121.223 -0.046 0.000 2.628 57 L HA -0.036 4.306 4.340 0.004 0.000 0.274 57 L C 0.740 177.575 176.870 -0.058 0.000 1.209 57 L CA 1.137 55.956 54.840 -0.035 0.000 0.930 57 L CB -1.490 40.555 42.059 -0.023 0.000 1.183 57 L HN 0.501 nan 8.230 nan 0.000 0.492 58 D N 1.745 122.116 120.400 -0.047 0.000 2.945 58 D HA -0.287 4.355 4.640 0.004 0.000 0.225 58 D C 1.359 177.592 176.300 -0.113 0.000 1.158 58 D CA 1.568 55.539 54.000 -0.048 0.000 0.805 58 D CB -0.519 40.270 40.800 -0.019 0.000 1.098 58 D HN 0.828 nan 8.370 nan 0.000 0.426 59 K N -0.945 119.323 120.400 -0.220 0.000 2.044 59 K HA -0.099 4.223 4.320 0.004 0.000 0.204 59 K C 0.301 176.612 176.600 -0.482 0.000 1.049 59 K CA 0.563 56.613 56.287 -0.395 0.000 0.945 59 K CB 0.036 32.160 32.500 -0.627 0.000 0.724 59 K HN 0.202 nan 8.250 nan 0.000 0.440 60 Y N 2.165 122.288 120.300 -0.295 0.000 2.359 60 Y HA 0.164 4.716 4.550 0.002 0.000 0.334 60 Y C -0.163 175.519 175.900 -0.364 0.000 1.058 60 Y CA -0.353 57.421 58.100 -0.543 0.000 1.244 60 Y CB 0.904 38.645 38.460 -1.199 0.000 1.187 60 Y HN -0.147 nan 8.280 nan 0.000 0.510 61 K N 4.858 125.283 120.400 0.042 0.000 2.323 61 K HA 0.406 4.728 4.320 0.004 0.000 0.259 61 K C -0.531 176.374 176.600 0.510 0.000 0.947 61 K CA -0.665 55.783 56.287 0.269 0.000 0.819 61 K CB 2.112 34.727 32.500 0.192 0.000 1.109 61 K HN 0.651 nan 8.250 nan 0.000 0.429 62 I N 2.594 123.456 120.570 0.486 0.000 2.668 62 I HA -0.138 4.034 4.170 0.004 0.000 0.285 62 I C 1.814 178.062 176.117 0.219 0.000 1.168 62 I CA 0.508 62.005 61.300 0.328 0.000 1.424 62 I CB 0.495 38.633 38.000 0.230 0.000 1.377 62 I HN 0.649 nan 8.210 nan 0.000 0.560 63 Q N 5.557 125.300 119.800 -0.096 0.000 2.387 63 Q HA 0.284 4.626 4.340 0.004 0.000 0.212 63 Q C 0.193 176.087 176.000 -0.177 0.000 0.925 63 Q CA 0.351 55.941 55.803 -0.355 0.000 0.901 63 Q CB 0.642 28.806 28.738 -0.955 0.000 1.020 63 Q HN 0.831 nan 8.270 nan 0.000 0.545 64 A N 0.503 123.187 122.820 -0.227 0.000 2.475 64 A HA 0.681 5.003 4.320 0.004 0.000 0.301 64 A C -1.345 176.231 177.584 -0.014 0.000 1.059 64 A CA -0.707 51.273 52.037 -0.095 0.000 0.710 64 A CB 1.297 20.230 19.000 -0.112 0.000 1.288 64 A HN 0.318 nan 8.150 nan 0.000 0.408 65 I N 1.354 122.045 120.570 0.201 0.000 2.498 65 I HA 0.381 4.553 4.170 0.004 0.000 0.290 65 I C -1.264 175.036 176.117 0.306 0.000 1.032 65 I CA -0.423 61.028 61.300 0.252 0.000 1.073 65 I CB 2.340 40.438 38.000 0.163 0.000 1.251 65 I HN 0.629 nan 8.210 nan 0.000 0.426 66 D N 5.926 126.482 120.400 0.260 0.000 2.420 66 D HA 0.462 5.104 4.640 0.004 0.000 0.255 66 D C -0.803 175.475 176.300 -0.037 0.000 1.185 66 D CA -0.283 53.724 54.000 0.011 0.000 0.904 66 D CB 1.615 42.204 40.800 -0.352 0.000 1.102 66 D HN 0.569 nan 8.370 nan 0.000 0.534 67 A N 3.319 126.126 122.820 -0.022 0.000 2.444 67 A HA 0.553 4.876 4.320 0.004 0.000 0.332 67 A C -0.028 177.514 177.584 -0.070 0.000 1.430 67 A CA -0.393 51.608 52.037 -0.060 0.000 0.975 67 A CB 0.257 19.232 19.000 -0.041 0.000 1.147 67 A HN 0.365 nan 8.150 nan 0.000 0.524 68 T N 1.830 116.327 114.554 -0.095 0.000 2.807 68 T HA 0.419 4.771 4.350 0.004 0.000 0.279 68 T C -0.467 174.171 174.700 -0.104 0.000 0.993 68 T CA -0.089 61.950 62.100 -0.102 0.000 0.970 68 T CB 0.817 69.622 68.868 -0.105 0.000 0.950 68 T HN 0.651 nan 8.240 nan 0.000 0.441 69 D N 1.413 121.735 120.400 -0.130 0.000 2.689 69 D HA -0.138 4.504 4.640 0.004 0.000 0.237 69 D C -0.115 176.135 176.300 -0.082 0.000 1.148 69 D CA 0.908 54.840 54.000 -0.113 0.000 0.656 69 D CB -0.683 40.080 40.800 -0.063 0.000 1.050 69 D HN 0.474 nan 8.370 nan 0.000 0.426 70 S N -0.491 115.156 115.700 -0.089 0.000 2.568 70 S HA 0.494 4.967 4.470 0.004 0.000 0.302 70 S C 1.171 175.774 174.600 0.006 0.000 1.082 70 S CA -0.290 57.869 58.200 -0.069 0.000 1.009 70 S CB 1.579 64.713 63.200 -0.110 0.000 1.069 70 S HN 0.395 nan 8.310 nan 0.000 0.500 71 C N 4.228 123.519 119.300 -0.016 0.000 2.614 71 C HA 0.498 4.960 4.460 0.004 0.000 0.299 71 C C 0.991 175.951 174.990 -0.051 0.000 1.293 71 C CA -1.014 58.007 59.018 0.004 0.000 1.713 71 C CB -2.569 25.062 27.740 -0.182 0.000 1.890 71 C HN 0.739 nan 8.230 nan 0.000 0.602 72 I N 1.023 121.561 120.570 -0.053 0.000 2.813 72 I HA 0.478 4.650 4.170 0.004 0.000 0.287 72 I C -0.168 176.011 176.117 0.103 0.000 1.196 72 I CA 0.405 61.675 61.300 -0.050 0.000 1.421 72 I CB 0.501 38.327 38.000 -0.290 0.000 1.365 72 I HN 0.592 nan 8.210 nan 0.000 0.591 73 M N 3.528 123.200 119.600 0.120 0.000 2.562 73 M HA 0.414 4.896 4.480 0.004 0.000 0.281 73 M C 0.310 176.781 176.300 0.284 0.000 1.195 73 M CA -0.136 55.327 55.300 0.271 0.000 0.888 73 M CB 1.811 34.532 32.600 0.202 0.000 1.731 73 M HN 1.072 nan 8.290 nan 0.000 0.493 74 S N 1.569 117.519 115.700 0.418 0.000 4.149 74 S HA -0.324 4.148 4.470 0.004 0.000 0.538 74 S C 1.017 175.771 174.600 0.257 0.000 1.671 74 S CA 2.158 60.542 58.200 0.307 0.000 4.030 74 S CB -1.916 61.384 63.200 0.167 0.000 1.255 74 S HN 1.825 nan 8.310 nan 0.000 0.471 75 I N 2.241 122.875 120.570 0.106 0.000 2.916 75 I HA 0.330 4.503 4.170 0.004 0.000 0.267 75 I C 2.443 178.492 176.117 -0.113 0.000 1.263 75 I CA 0.887 62.196 61.300 0.016 0.000 1.471 75 I CB -2.381 35.613 38.000 -0.011 0.000 1.089 75 I HN 0.754 nan 8.210 nan 0.000 0.468 76 G N 0.872 109.595 108.800 -0.128 0.000 2.450 76 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 76 G HA3 -0.260 3.702 3.960 0.004 0.000 0.220 76 G C 1.276 175.620 174.900 -0.927 0.000 1.130 76 G CA 0.679 45.503 45.100 -0.459 0.000 0.760 76 G HN 0.460 nan 8.290 nan 0.000 0.557 77 F N 1.349 121.163 119.950 -0.227 0.000 2.546 77 F HA 0.064 4.600 4.527 0.015 0.000 0.298 77 F C 1.955 177.630 175.800 -0.208 0.000 1.120 77 F CA 0.588 58.493 58.000 -0.158 0.000 1.456 77 F CB 0.028 39.088 39.000 0.099 0.000 1.088 77 F HN 0.065 nan 8.300 nan 0.000 0.572 78 D N -0.981 119.330 120.400 -0.148 0.000 2.309 78 D HA -0.168 4.474 4.640 0.004 0.000 0.212 78 D C 1.736 177.873 176.300 -0.272 0.000 0.968 78 D CA 1.163 55.062 54.000 -0.169 0.000 0.882 78 D CB -0.469 40.226 40.800 -0.175 0.000 0.918 78 D HN 0.379 nan 8.370 nan 0.000 0.503 79 H N -0.637 118.149 119.070 -0.473 0.000 2.518 79 H HA 0.068 4.614 4.556 -0.017 0.000 0.289 79 H C 1.741 177.010 175.328 -0.097 0.000 1.051 79 H CA 0.713 56.542 56.048 -0.365 0.000 1.280 79 H CB -0.030 29.382 29.762 -0.583 0.000 1.380 79 H HN 0.135 nan 8.280 nan 0.000 0.566 80 M N -0.182 119.463 119.600 0.075 0.000 2.561 80 M HA -0.052 4.430 4.480 0.004 0.000 0.238 80 M C 1.891 178.254 176.300 0.106 0.000 1.131 80 M CA 0.348 55.752 55.300 0.172 0.000 1.046 80 M CB 0.379 33.141 32.600 0.271 0.000 1.532 80 M HN 0.245 nan 8.290 nan 0.000 0.497 81 E N 1.090 121.324 120.200 0.056 0.000 2.118 81 E HA -0.154 4.198 4.350 0.004 0.000 0.195 81 E C 1.748 178.366 176.600 0.030 0.000 0.992 81 E CA 1.555 57.978 56.400 0.039 0.000 0.804 81 E CB 0.024 29.737 29.700 0.022 0.000 0.741 81 E HN 0.520 nan 8.360 nan 0.000 0.458 82 G N 0.293 109.114 108.800 0.036 0.000 3.042 82 G HA2 0.144 4.106 3.960 0.004 0.000 0.212 82 G HA3 0.144 4.106 3.960 0.004 0.000 0.212 82 G C 0.655 175.562 174.900 0.011 0.000 1.166 82 G CA -0.378 44.735 45.100 0.022 0.000 0.767 82 G HN 0.056 nan 8.290 nan 0.000 0.546 83 L N 0.885 122.127 121.223 0.032 0.000 2.319 83 L HA 0.261 4.603 4.340 0.004 0.000 0.280 83 L C 0.996 177.818 176.870 -0.081 0.000 1.099 83 L CA -0.544 54.315 54.840 0.030 0.000 0.828 83 L CB 1.562 43.685 42.059 0.107 0.000 1.150 83 L HN 0.046 nan 8.230 nan 0.000 0.442 84 Q N 2.307 121.949 119.800 -0.264 0.000 2.352 84 Q HA 0.062 4.404 4.340 0.004 0.000 0.212 84 Q C 0.055 175.675 176.000 -0.633 0.000 0.888 84 Q CA 0.791 56.232 55.803 -0.604 0.000 0.934 84 Q CB 0.529 28.606 28.738 -1.103 0.000 1.093 84 Q HN 0.687 nan 8.270 nan 0.000 0.523 85 Y N -0.692 119.648 120.300 0.067 0.000 2.707 85 Y HA 0.259 4.810 4.550 0.003 0.000 0.249 85 Y C 0.245 176.281 175.900 0.227 0.000 1.166 85 Y CA -0.699 57.465 58.100 0.108 0.000 1.184 85 Y CB 0.784 39.241 38.460 -0.004 0.000 1.240 85 Y HN -0.296 nan 8.280 nan 0.000 0.547 86 V N 1.936 121.976 119.914 0.210 0.000 2.470 86 V HA 0.036 4.158 4.120 0.004 0.000 0.276 86 V C 0.652 176.794 176.094 0.079 0.000 1.040 86 V CA 0.542 62.929 62.300 0.145 0.000 1.008 86 V CB 1.132 33.017 31.823 0.104 0.000 0.990 86 V HN 0.476 nan 8.190 nan 0.000 0.477 87 E N 2.965 123.210 120.200 0.075 0.000 2.399 87 E HA 0.196 4.548 4.350 0.004 0.000 0.205 87 E C 0.008 176.626 176.600 0.031 0.000 0.906 87 E CA 0.153 56.579 56.400 0.044 0.000 0.998 87 E CB 0.687 30.428 29.700 0.068 0.000 1.002 87 E HN 0.586 nan 8.360 nan 0.000 0.501 88 K N 1.181 121.609 120.400 0.048 0.000 2.443 88 K HA 0.531 4.853 4.320 0.004 0.000 0.252 88 K C -1.092 175.581 176.600 0.120 0.000 0.933 88 K CA -0.292 56.049 56.287 0.091 0.000 0.792 88 K CB 2.508 35.071 32.500 0.104 0.000 1.185 88 K HN -0.104 nan 8.250 nan 0.000 0.425 89 I N 2.366 123.020 120.570 0.140 0.000 2.499 89 I HA 0.387 4.559 4.170 0.004 0.000 0.288 89 I C -0.685 175.526 176.117 0.157 0.000 1.048 89 I CA -0.807 60.589 61.300 0.160 0.000 1.062 89 I CB 2.157 40.259 38.000 0.170 0.000 1.238 89 I HN 0.446 nan 8.210 nan 0.000 0.426 90 R N 7.213 127.799 120.500 0.143 0.000 2.437 90 R HA 0.715 5.058 4.340 0.004 0.000 0.310 90 R C -1.889 174.455 176.300 0.073 0.000 0.955 90 R CA -0.558 55.604 56.100 0.103 0.000 0.851 90 R CB 1.254 31.601 30.300 0.079 0.000 1.161 90 R HN 0.640 nan 8.270 nan 0.000 0.446 91 L N 5.235 126.489 121.223 0.051 0.000 2.316 91 L HA 0.505 4.848 4.340 0.004 0.000 0.280 91 L C -0.930 175.924 176.870 -0.026 0.000 1.006 91 L CA -0.949 53.910 54.840 0.032 0.000 0.836 91 L CB 1.768 43.863 42.059 0.061 0.000 1.221 91 L HN 0.672 nan 8.230 nan 0.000 0.418 92 C N 4.599 123.866 119.300 -0.055 0.000 2.397 92 C HA 0.373 4.835 4.460 0.004 0.000 0.325 92 C C 0.410 175.314 174.990 -0.143 0.000 1.201 92 C CA -0.716 58.250 59.018 -0.086 0.000 1.377 92 C CB 0.364 28.066 27.740 -0.064 0.000 2.038 92 C HN 0.964 nan 8.230 nan 0.000 0.457 93 K N 3.578 123.865 120.400 -0.189 0.000 3.148 93 K HA -0.184 4.138 4.320 0.004 0.000 0.267 93 K C -0.325 175.889 176.600 -0.643 0.000 0.996 93 K CA 0.591 56.638 56.287 -0.401 0.000 0.737 93 K CB -1.887 30.473 32.500 -0.233 0.000 1.308 93 K HN 0.779 nan 8.250 nan 0.000 0.470 94 C N 1.923 120.988 119.300 -0.393 0.000 2.135 94 C HA 0.193 4.655 4.460 0.004 0.000 0.345 94 C C 1.620 176.482 174.990 -0.212 0.000 1.067 94 C CA -0.934 57.945 59.018 -0.233 0.000 1.517 94 C CB -0.673 27.051 27.740 -0.027 0.000 1.923 94 C HN 0.422 nan 8.230 nan 0.000 0.466 95 H N 0.520 119.533 119.070 -0.094 0.000 2.524 95 H HA -0.041 4.517 4.556 0.002 0.000 0.282 95 H C 0.907 176.058 175.328 -0.295 0.000 1.016 95 H CA 1.418 57.317 56.048 -0.249 0.000 1.270 95 H CB 0.160 29.693 29.762 -0.382 0.000 1.394 95 H HN 0.753 nan 8.280 nan 0.000 0.568 96 Y N 0.526 120.877 120.300 0.086 0.000 2.478 96 Y HA 0.122 4.683 4.550 0.019 0.000 0.261 96 Y C 1.471 177.433 175.900 0.104 0.000 1.127 96 Y CA -0.489 57.660 58.100 0.082 0.000 1.288 96 Y CB 0.270 38.769 38.460 0.065 0.000 1.084 96 Y HN 0.049 nan 8.280 nan 0.000 0.530 97 I N -0.705 120.005 120.570 0.232 0.000 2.720 97 I HA 0.356 4.528 4.170 0.004 0.000 0.287 97 I C -0.194 176.003 176.117 0.132 0.000 1.090 97 I CA -0.305 61.127 61.300 0.220 0.000 1.384 97 I CB 1.081 39.215 38.000 0.224 0.000 1.420 97 I HN 0.041 nan 8.210 nan 0.000 0.575 98 E N 2.501 122.769 120.200 0.113 0.000 2.459 98 E HA 0.210 4.562 4.350 0.004 0.000 0.275 98 E C -0.359 176.261 176.600 0.032 0.000 0.987 98 E CA -0.746 55.694 56.400 0.067 0.000 0.828 98 E CB 1.069 30.815 29.700 0.077 0.000 1.428 98 E HN 0.586 nan 8.360 nan 0.000 0.457 99 D N 0.669 121.081 120.400 0.019 0.000 2.158 99 D HA -0.137 4.505 4.640 0.004 0.000 0.197 99 D C 1.761 178.057 176.300 -0.006 0.000 0.995 99 D CA 1.641 55.641 54.000 0.000 0.000 0.846 99 D CB -0.480 40.322 40.800 0.003 0.000 0.941 99 D HN 0.656 nan 8.370 nan 0.000 0.456 100 G N 0.139 108.949 108.800 0.015 0.000 2.448 100 G HA2 -0.242 3.720 3.960 0.004 0.000 0.219 100 G HA3 -0.242 3.720 3.960 0.004 0.000 0.219 100 G C 1.893 176.794 174.900 0.002 0.000 1.127 100 G CA 0.901 46.011 45.100 0.016 0.000 0.766 100 G HN 0.324 nan 8.290 nan 0.000 0.552 101 C N 0.306 119.605 119.300 -0.001 0.000 2.453 101 C HA 0.089 4.551 4.460 0.004 0.000 0.277 101 C C 2.847 177.674 174.990 -0.271 0.000 1.262 101 C CA 0.409 59.367 59.018 -0.099 0.000 1.718 101 C CB -1.084 26.626 27.740 -0.049 0.000 2.031 101 C HN 0.421 nan 8.230 nan 0.000 0.480 102 L N 0.675 121.789 121.223 -0.181 0.000 2.093 102 L HA -0.150 4.193 4.340 0.004 0.000 0.208 102 L C 2.621 179.400 176.870 -0.152 0.000 1.085 102 L CA 1.543 56.277 54.840 -0.176 0.000 0.755 102 L CB -0.812 41.181 42.059 -0.111 0.000 0.904 102 L HN 0.449 nan 8.230 nan 0.000 0.435 103 E N 0.035 120.178 120.200 -0.095 0.000 2.031 103 E HA -0.265 4.087 4.350 0.004 0.000 0.193 103 E C 2.281 178.837 176.600 -0.073 0.000 0.994 103 E CA 1.177 57.536 56.400 -0.068 0.000 0.800 103 E CB -0.133 29.549 29.700 -0.031 0.000 0.752 103 E HN 0.298 nan 8.360 nan 0.000 0.447 104 R N 0.881 121.346 120.500 -0.058 0.000 2.083 104 R HA -0.174 4.168 4.340 0.004 0.000 0.237 104 R C 2.354 178.642 176.300 -0.019 0.000 1.137 104 R CA 1.218 57.302 56.100 -0.026 0.000 0.951 104 R CB -0.274 30.037 30.300 0.019 0.000 0.851 104 R HN 0.160 nan 8.270 nan 0.000 0.434 105 L N 0.560 121.743 121.223 -0.067 0.000 2.012 105 L HA -0.195 4.147 4.340 0.004 0.000 0.210 105 L C 2.688 179.618 176.870 0.099 0.000 1.073 105 L CA 1.768 56.634 54.840 0.043 0.000 0.748 105 L CB -0.517 41.545 42.059 0.006 0.000 0.891 105 L HN 0.394 nan 8.230 nan 0.000 0.431 106 S N -1.241 114.377 115.700 -0.136 0.000 2.419 106 S HA -0.191 4.281 4.470 0.004 0.000 0.233 106 S C 1.801 176.343 174.600 -0.097 0.000 1.016 106 S CA 0.754 58.770 58.200 -0.307 0.000 0.974 106 S CB -0.226 62.784 63.200 -0.318 0.000 0.786 106 S HN 0.418 nan 8.310 nan 0.000 0.492 107 Q N 0.519 120.268 119.800 -0.084 0.000 2.403 107 Q HA 0.334 4.676 4.340 0.004 0.000 0.203 107 Q C 0.059 176.045 176.000 -0.024 0.000 0.932 107 Q CA 0.111 55.848 55.803 -0.111 0.000 0.945 107 Q CB -0.119 28.556 28.738 -0.106 0.000 1.045 107 Q HN 0.589 nan 8.270 nan 0.000 0.511 108 L N 1.795 123.056 121.223 0.063 0.000 2.325 108 L HA 0.081 4.423 4.340 0.004 0.000 0.284 108 L C 1.433 178.351 176.870 0.081 0.000 1.089 108 L CA -0.120 54.764 54.840 0.073 0.000 0.836 108 L CB 0.563 42.686 42.059 0.106 0.000 1.184 108 L HN 0.063 nan 8.230 nan 0.000 0.444 109 E N 2.104 122.325 120.200 0.035 0.000 2.153 109 E HA -0.223 4.129 4.350 0.004 0.000 0.194 109 E C 1.551 178.164 176.600 0.021 0.000 0.988 109 E CA 1.372 57.791 56.400 0.030 0.000 0.811 109 E CB 0.032 29.736 29.700 0.007 0.000 0.746 109 E HN 0.771 nan 8.360 nan 0.000 0.466 110 N N 1.535 120.237 118.700 0.004 0.000 2.104 110 N HA -0.201 4.541 4.740 0.004 0.000 0.190 110 N C 1.948 177.436 175.510 -0.038 0.000 1.024 110 N CA 1.191 54.224 53.050 -0.030 0.000 0.853 110 N CB -0.601 37.862 38.487 -0.041 0.000 1.008 110 N HN 0.238 nan 8.380 nan 0.000 0.424 111 L N 0.499 121.716 121.223 -0.011 0.000 2.109 111 L HA -0.056 4.286 4.340 0.004 0.000 0.207 111 L C 2.736 179.483 176.870 -0.204 0.000 1.086 111 L CA 0.874 55.646 54.840 -0.114 0.000 0.760 111 L CB -0.494 41.534 42.059 -0.051 0.000 0.910 111 L HN 0.148 nan 8.230 nan 0.000 0.437 112 Q N 0.416 120.241 119.800 0.042 0.000 2.135 112 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 112 Q C 2.143 178.155 176.000 0.020 0.000 0.981 112 Q CA 1.647 57.531 55.803 0.134 0.000 0.856 112 Q CB -0.105 28.749 28.738 0.194 0.000 0.902 112 Q HN 0.461 nan 8.270 nan 0.000 0.425 113 K N 0.044 120.441 120.400 -0.005 0.000 2.097 113 K HA -0.077 4.245 4.320 0.004 0.000 0.205 113 K C 2.249 178.834 176.600 -0.025 0.000 1.050 113 K CA 1.555 57.837 56.287 -0.008 0.000 0.938 113 K CB 0.090 32.580 32.500 -0.016 0.000 0.718 113 K HN 0.178 nan 8.250 nan 0.000 0.442 114 S N -0.566 115.097 115.700 -0.063 0.000 2.497 114 S HA 0.173 4.645 4.470 0.004 0.000 0.221 114 S C 0.815 175.375 174.600 -0.067 0.000 1.037 114 S CA -0.321 57.858 58.200 -0.036 0.000 0.920 114 S CB 0.171 63.361 63.200 -0.016 0.000 0.800 114 S HN -0.039 nan 8.310 nan 0.000 0.505 115 M N 2.098 121.579 119.600 -0.199 0.000 2.238 115 M HA 0.309 4.791 4.480 0.004 0.000 0.350 115 M C 0.491 176.730 176.300 -0.103 0.000 1.321 115 M CA 0.125 55.272 55.300 -0.255 0.000 1.097 115 M CB 0.620 32.782 32.600 -0.731 0.000 1.713 115 M HN 0.336 nan 8.290 nan 0.000 0.455 116 L N 1.185 122.392 121.223 -0.026 0.000 2.653 116 L HA 0.248 4.591 4.340 0.004 0.000 0.230 116 L C 0.120 177.042 176.870 0.087 0.000 1.055 116 L CA 0.391 55.254 54.840 0.037 0.000 0.880 116 L CB 0.368 42.455 42.059 0.046 0.000 1.195 116 L HN 0.621 nan 8.230 nan 0.000 0.492 117 E N 0.817 121.078 120.200 0.100 0.000 2.308 117 E HA 0.538 4.890 4.350 0.004 0.000 0.275 117 E C -1.375 175.332 176.600 0.178 0.000 0.890 117 E CA -0.492 56.024 56.400 0.193 0.000 0.754 117 E CB 3.104 32.941 29.700 0.229 0.000 1.207 117 E HN -0.128 nan 8.360 nan 0.000 0.426 118 M N 1.957 121.668 119.600 0.185 0.000 2.386 118 M HA 0.355 4.837 4.480 0.004 0.000 0.293 118 M C -1.985 174.389 176.300 0.124 0.000 1.120 118 M CA -0.107 55.285 55.300 0.153 0.000 0.909 118 M CB 2.098 34.796 32.600 0.164 0.000 1.661 118 M HN 0.419 nan 8.290 nan 0.000 0.452 119 E N 5.171 125.448 120.200 0.129 0.000 2.256 119 E HA 0.643 4.995 4.350 0.004 0.000 0.268 119 E C -1.378 175.216 176.600 -0.011 0.000 0.877 119 E CA -0.484 55.975 56.400 0.098 0.000 0.757 119 E CB 2.386 32.233 29.700 0.245 0.000 1.183 119 E HN 0.678 nan 8.360 nan 0.000 0.418 120 I N 4.310 124.799 120.570 -0.134 0.000 2.468 120 I HA 0.438 4.611 4.170 0.004 0.000 0.284 120 I C -0.885 175.092 176.117 -0.235 0.000 1.038 120 I CA -0.524 60.700 61.300 -0.128 0.000 1.083 120 I CB 1.145 39.096 38.000 -0.083 0.000 1.223 120 I HN 0.376 nan 8.210 nan 0.000 0.443 121 I N 4.590 125.047 120.570 -0.188 0.000 2.499 121 I HA 0.264 4.437 4.170 0.004 0.000 0.288 121 I C 0.360 176.402 176.117 -0.124 0.000 1.048 121 I CA -0.475 60.695 61.300 -0.216 0.000 1.062 121 I CB 2.027 39.907 38.000 -0.200 0.000 1.238 121 I HN 0.582 nan 8.210 nan 0.000 0.426 122 S N 2.647 118.287 115.700 -0.100 0.000 3.614 122 S HA -0.180 4.293 4.470 0.004 0.000 0.360 122 S C -0.123 174.458 174.600 -0.031 0.000 1.023 122 S CA 0.256 58.429 58.200 -0.044 0.000 1.114 122 S CB -1.294 61.892 63.200 -0.024 0.000 0.907 122 S HN 0.699 nan 8.310 nan 0.000 0.470 123 C N 1.537 120.813 119.300 -0.040 0.000 2.184 123 C HA 0.528 4.990 4.460 0.004 0.000 0.328 123 C C 2.079 177.074 174.990 0.008 0.000 1.081 123 C CA -0.494 58.513 59.018 -0.019 0.000 1.533 123 C CB -0.320 27.403 27.740 -0.028 0.000 1.905 123 C HN 0.812 nan 8.230 nan 0.000 0.439 124 G N 2.234 111.059 108.800 0.042 0.000 2.470 124 G HA2 -0.185 3.777 3.960 0.004 0.000 0.220 124 G HA3 -0.185 3.777 3.960 0.004 0.000 0.220 124 G C 1.211 176.115 174.900 0.006 0.000 1.121 124 G CA 0.716 45.826 45.100 0.017 0.000 0.766 124 G HN 0.779 nan 8.290 nan 0.000 0.553 125 N N -0.638 118.070 118.700 0.014 0.000 2.446 125 N HA 0.075 4.817 4.740 0.004 0.000 0.179 125 N C 0.309 175.824 175.510 0.009 0.000 1.054 125 N CA -0.331 52.727 53.050 0.013 0.000 0.905 125 N CB 0.407 38.910 38.487 0.027 0.000 0.973 125 N HN 0.094 nan 8.380 nan 0.000 0.448 126 V N 1.569 121.486 119.914 0.005 0.000 2.655 126 V HA 0.050 4.172 4.120 0.004 0.000 0.300 126 V C 0.876 176.967 176.094 -0.005 0.000 1.044 126 V CA 0.178 62.477 62.300 -0.001 0.000 1.095 126 V CB 0.889 32.706 31.823 -0.010 0.000 0.952 126 V HN 0.305 nan 8.190 nan 0.000 0.485 127 T N -0.023 114.528 114.554 -0.004 0.000 2.807 127 T HA 0.348 4.700 4.350 0.004 0.000 0.277 127 T C 0.669 175.365 174.700 -0.007 0.000 1.006 127 T CA -0.335 61.762 62.100 -0.006 0.000 1.006 127 T CB 1.377 70.241 68.868 -0.006 0.000 1.274 127 T HN 0.500 nan 8.240 nan 0.000 0.569 128 D N -0.049 120.345 120.400 -0.011 0.000 2.158 128 D HA -0.092 4.550 4.640 0.004 0.000 0.197 128 D C 1.904 178.191 176.300 -0.021 0.000 0.995 128 D CA 1.375 55.366 54.000 -0.016 0.000 0.846 128 D CB -0.071 40.714 40.800 -0.026 0.000 0.941 128 D HN 0.654 nan 8.370 nan 0.000 0.456 129 K N 0.360 120.749 120.400 -0.018 0.000 2.057 129 K HA -0.111 4.211 4.320 0.004 0.000 0.207 129 K C 2.211 178.804 176.600 -0.011 0.000 1.049 129 K CA 1.545 57.822 56.287 -0.017 0.000 0.931 129 K CB -0.341 32.153 32.500 -0.011 0.000 0.714 129 K HN 0.206 nan 8.250 nan 0.000 0.440 130 G N 1.325 110.120 108.800 -0.009 0.000 2.408 130 G HA2 -0.175 3.788 3.960 0.004 0.000 0.217 130 G HA3 -0.175 3.788 3.960 0.004 0.000 0.217 130 G C 1.409 176.306 174.900 -0.004 0.000 1.150 130 G CA 0.555 45.647 45.100 -0.013 0.000 0.776 130 G HN 0.175 nan 8.290 nan 0.000 0.542 131 I N 1.494 122.075 120.570 0.017 0.000 2.179 131 I HA -0.082 4.090 4.170 0.004 0.000 0.242 131 I C 2.711 178.895 176.117 0.112 0.000 1.088 131 I CA 0.659 62.006 61.300 0.079 0.000 1.357 131 I CB -0.877 37.181 38.000 0.098 0.000 1.051 131 I HN 0.108 nan 8.210 nan 0.000 0.409 132 I N 1.178 121.750 120.570 0.003 0.000 2.454 132 I HA -0.202 3.970 4.170 0.004 0.000 0.254 132 I C 2.688 178.844 176.117 0.065 0.000 1.156 132 I CA 1.145 62.391 61.300 -0.089 0.000 1.433 132 I CB -1.215 36.693 38.000 -0.153 0.000 1.082 132 I HN 0.115 nan 8.210 nan 0.000 0.432 133 A N 1.061 123.907 122.820 0.043 0.000 2.024 133 A HA -0.165 4.157 4.320 0.004 0.000 0.220 133 A C 2.246 179.753 177.584 -0.129 0.000 1.164 133 A CA 1.139 53.185 52.037 0.014 0.000 0.643 133 A CB -0.796 18.194 19.000 -0.017 0.000 0.806 133 A HN 0.462 nan 8.150 nan 0.000 0.451 134 L N 0.332 121.510 121.223 -0.076 0.000 2.456 134 L HA -0.169 4.173 4.340 0.004 0.000 0.224 134 L C 2.431 179.285 176.870 -0.026 0.000 1.148 134 L CA 0.951 55.674 54.840 -0.194 0.000 0.825 134 L CB -0.939 41.111 42.059 -0.014 0.000 0.937 134 L HN 0.723 nan 8.230 nan 0.000 0.450 135 H N -1.138 117.936 119.070 0.007 0.000 2.518 135 H HA -0.176 4.382 4.556 0.004 0.000 0.289 135 H C 1.446 176.719 175.328 -0.093 0.000 1.051 135 H CA 1.177 57.231 56.048 0.011 0.000 1.280 135 H CB -0.468 29.183 29.762 -0.185 0.000 1.380 135 H HN 0.482 nan 8.280 nan 0.000 0.566 136 H N 0.264 119.014 119.070 -0.535 0.000 2.524 136 H HA -0.025 4.534 4.556 0.004 0.000 0.282 136 H C 0.091 175.465 175.328 0.077 0.000 1.016 136 H CA 0.174 56.042 56.048 -0.300 0.000 1.270 136 H CB -0.148 29.414 29.762 -0.332 0.000 1.394 136 H HN 0.234 nan 8.280 nan 0.000 0.568 137 F N 2.856 122.845 119.950 0.065 0.000 2.679 137 F HA 0.102 4.630 4.527 0.001 0.000 0.351 137 F C 1.807 177.649 175.800 0.070 0.000 1.279 137 F CA -0.602 57.439 58.000 0.067 0.000 1.227 137 F CB -0.383 38.653 39.000 0.060 0.000 1.623 137 F HN 0.199 nan 8.300 nan 0.000 0.666 138 R N -0.208 120.439 120.500 0.245 0.000 2.237 138 R HA -0.110 4.232 4.340 0.004 0.000 0.219 138 R C 0.352 176.731 176.300 0.131 0.000 1.080 138 R CA 1.513 57.712 56.100 0.166 0.000 0.995 138 R CB -0.443 29.939 30.300 0.137 0.000 0.875 138 R HN 0.335 nan 8.270 nan 0.000 0.462 139 N N 0.276 119.045 118.700 0.114 0.000 2.270 139 N HA 0.092 4.834 4.740 0.004 0.000 0.198 139 N C -0.674 174.882 175.510 0.077 0.000 1.117 139 N CA -0.437 52.660 53.050 0.078 0.000 0.845 139 N CB 0.383 38.900 38.487 0.049 0.000 0.980 139 N HN 0.003 nan 8.380 nan 0.000 0.486 140 L N 1.347 122.635 121.223 0.108 0.000 2.499 140 L HA -0.000 4.342 4.340 0.004 0.000 0.273 140 L C 0.989 177.906 176.870 0.078 0.000 1.195 140 L CA 0.701 55.599 54.840 0.098 0.000 0.882 140 L CB 0.697 42.834 42.059 0.130 0.000 1.133 140 L HN -0.017 nan 8.230 nan 0.000 0.483 141 K N 4.073 124.526 120.400 0.089 0.000 2.399 141 K HA 0.140 4.462 4.320 0.004 0.000 0.196 141 K C -0.827 175.867 176.600 0.157 0.000 1.103 141 K CA 0.365 56.711 56.287 0.099 0.000 0.986 141 K CB 0.483 33.037 32.500 0.089 0.000 0.952 141 K HN 0.537 nan 8.250 nan 0.000 0.541 142 Y N 0.462 120.764 120.300 0.004 0.000 2.433 142 Y HA 0.498 5.050 4.550 0.003 0.000 0.337 142 Y C -1.823 174.082 175.900 0.009 0.000 1.026 142 Y CA -1.837 56.265 58.100 0.004 0.000 1.037 142 Y CB 1.389 39.858 38.460 0.015 0.000 1.245 142 Y HN -0.143 nan 8.280 nan 0.000 0.443 143 L N 7.928 128.858 121.223 -0.488 0.000 2.439 143 L HA 0.566 4.908 4.340 0.004 0.000 0.270 143 L C -2.443 174.146 176.870 -0.469 0.000 0.972 143 L CA -0.667 53.939 54.840 -0.390 0.000 0.836 143 L CB 1.331 43.179 42.059 -0.351 0.000 1.255 143 L HN 0.530 nan 8.230 nan 0.000 0.404 144 F N 6.341 125.972 119.950 -0.532 0.000 2.449 144 F HA 0.711 5.240 4.527 0.004 0.000 0.342 144 F C -1.689 174.014 175.800 -0.160 0.000 1.127 144 F CA -1.332 56.451 58.000 -0.362 0.000 0.975 144 F CB 1.162 40.002 39.000 -0.266 0.000 1.146 144 F HN 0.331 nan 8.300 nan 0.000 0.444 145 L N 5.425 126.471 121.223 -0.296 0.000 2.341 145 L HA 0.637 4.979 4.340 0.004 0.000 0.278 145 L C -0.393 176.202 176.870 -0.460 0.000 1.005 145 L CA -0.776 53.848 54.840 -0.360 0.000 0.818 145 L CB 1.850 43.825 42.059 -0.140 0.000 1.259 145 L HN 0.643 nan 8.230 nan 0.000 0.418 146 S N 1.463 116.866 115.700 -0.494 0.000 2.546 146 S HA 0.382 4.854 4.470 0.004 0.000 0.272 146 S C -0.687 173.798 174.600 -0.192 0.000 1.140 146 S CA -0.435 57.555 58.200 -0.350 0.000 0.920 146 S CB 1.291 64.178 63.200 -0.520 0.000 1.083 146 S HN 0.773 nan 8.310 nan 0.000 0.476 147 D N 2.438 122.779 120.400 -0.098 0.000 2.737 147 D HA -0.159 4.483 4.640 0.004 0.000 0.238 147 D C -0.936 175.328 176.300 -0.061 0.000 1.157 147 D CA 0.975 54.939 54.000 -0.060 0.000 0.694 147 D CB -1.466 39.306 40.800 -0.048 0.000 1.021 147 D HN 0.549 nan 8.370 nan 0.000 0.420 148 L N 1.147 122.335 121.223 -0.058 0.000 2.435 148 L HA 0.341 4.683 4.340 0.004 0.000 0.253 148 L C -1.078 175.775 176.870 -0.029 0.000 1.087 148 L CA -1.645 53.168 54.840 -0.045 0.000 0.950 148 L CB 1.208 43.236 42.059 -0.053 0.000 1.304 148 L HN -0.005 nan 8.230 nan 0.000 0.453 149 P HA -0.119 nan 4.420 nan 0.000 0.222 149 P C 1.368 178.659 177.300 -0.014 0.000 1.147 149 P CA 0.931 64.021 63.100 -0.017 0.000 0.790 149 P CB 0.390 32.080 31.700 -0.017 0.000 0.780 150 G N 0.015 108.807 108.800 -0.014 0.000 2.744 150 G HA2 -0.002 3.960 3.960 0.004 0.000 0.211 150 G HA3 -0.002 3.960 3.960 0.004 0.000 0.211 150 G C 0.536 175.430 174.900 -0.011 0.000 1.143 150 G CA 0.016 45.109 45.100 -0.011 0.000 0.788 150 G HN 0.203 nan 8.290 nan 0.000 0.534 151 V N 1.865 121.772 119.914 -0.012 0.000 2.339 151 V HA 0.212 4.335 4.120 0.004 0.000 0.261 151 V C 0.655 176.744 176.094 -0.009 0.000 1.058 151 V CA -0.360 61.934 62.300 -0.010 0.000 0.897 151 V CB 1.178 32.995 31.823 -0.009 0.000 1.052 151 V HN 0.116 nan 8.190 nan 0.000 0.480 152 K N 2.368 122.762 120.400 -0.010 0.000 2.361 152 K HA 0.201 4.523 4.320 0.004 0.000 0.194 152 K C 0.440 177.035 176.600 -0.009 0.000 1.032 152 K CA 0.302 56.584 56.287 -0.009 0.000 1.048 152 K CB 0.647 33.141 32.500 -0.010 0.000 0.842 152 K HN 0.518 nan 8.250 nan 0.000 0.526 153 E N 1.221 121.415 120.200 -0.010 0.000 3.786 153 E HA 0.054 4.406 4.350 0.004 0.000 0.215 153 E C 0.597 177.193 176.600 -0.007 0.000 1.188 153 E CA -0.066 56.328 56.400 -0.011 0.000 1.248 153 E CB 0.868 30.556 29.700 -0.020 0.000 1.260 153 E HN 0.253 nan 8.360 nan 0.000 0.426 154 K N -0.084 120.318 120.400 0.002 0.000 2.211 154 K HA -0.186 4.136 4.320 0.004 0.000 0.204 154 K C 1.519 178.130 176.600 0.018 0.000 1.047 154 K CA 1.167 57.463 56.287 0.014 0.000 0.935 154 K CB 0.313 32.823 32.500 0.017 0.000 0.728 154 K HN -0.076 nan 8.250 nan 0.000 0.452 155 E N 1.810 122.014 120.200 0.008 0.000 2.158 155 E HA -0.053 4.299 4.350 0.004 0.000 0.191 155 E C 1.484 178.083 176.600 -0.003 0.000 0.982 155 E CA 1.198 57.603 56.400 0.008 0.000 0.823 155 E CB 0.131 29.834 29.700 0.004 0.000 0.766 155 E HN 0.368 nan 8.360 nan 0.000 0.468 156 K N 0.467 120.857 120.400 -0.017 0.000 2.097 156 K HA -0.086 4.236 4.320 0.004 0.000 0.206 156 K C 2.113 178.678 176.600 -0.058 0.000 1.049 156 K CA 1.160 57.422 56.287 -0.041 0.000 0.933 156 K CB -0.285 32.186 32.500 -0.049 0.000 0.717 156 K HN 0.226 nan 8.250 nan 0.000 0.442 157 I N 1.365 121.915 120.570 -0.033 0.000 2.179 157 I HA -0.236 3.936 4.170 0.004 0.000 0.242 157 I C 1.888 178.039 176.117 0.056 0.000 1.088 157 I CA 1.553 62.840 61.300 -0.022 0.000 1.357 157 I CB -0.392 37.651 38.000 0.071 0.000 1.051 157 I HN -0.087 nan 8.210 nan 0.000 0.409 158 V N 1.777 121.741 119.914 0.083 0.000 2.332 158 V HA -0.275 3.847 4.120 0.004 0.000 0.248 158 V C 2.691 178.830 176.094 0.075 0.000 1.055 158 V CA 1.709 64.075 62.300 0.110 0.000 1.038 158 V CB -0.885 30.978 31.823 0.067 0.000 0.651 158 V HN 0.468 nan 8.190 nan 0.000 0.450 159 Q N -0.206 119.604 119.800 0.017 0.000 2.119 159 Q HA -0.074 4.268 4.340 0.004 0.000 0.201 159 Q C 2.455 178.431 176.000 -0.040 0.000 0.972 159 Q CA 1.781 57.580 55.803 -0.007 0.000 0.847 159 Q CB -0.765 27.959 28.738 -0.023 0.000 0.903 159 Q HN 0.647 nan 8.270 nan 0.000 0.433 160 A N 0.324 123.079 122.820 -0.110 0.000 1.865 160 A HA -0.169 4.153 4.320 0.004 0.000 0.217 160 A C 1.871 179.329 177.584 -0.209 0.000 1.191 160 A CA 1.406 53.304 52.037 -0.231 0.000 0.623 160 A CB -0.850 17.916 19.000 -0.391 0.000 0.826 160 A HN 0.282 nan 8.150 nan 0.000 0.444 161 F N 0.031 119.960 119.950 -0.035 0.000 2.293 161 F HA -0.019 4.510 4.527 0.003 0.000 0.300 161 F C 2.215 178.012 175.800 -0.005 0.000 1.086 161 F CA 1.363 59.355 58.000 -0.014 0.000 1.375 161 F CB -0.217 38.782 39.000 -0.002 0.000 1.045 161 F HN 0.138 nan 8.300 nan 0.000 0.516 162 K N -0.254 120.231 120.400 0.142 0.000 2.147 162 K HA -0.154 4.168 4.320 0.004 0.000 0.205 162 K C 2.079 178.714 176.600 0.058 0.000 1.049 162 K CA 1.908 58.247 56.287 0.087 0.000 0.936 162 K CB -0.355 32.177 32.500 0.053 0.000 0.722 162 K HN 0.399 nan 8.250 nan 0.000 0.446 163 T N -2.025 112.547 114.554 0.030 0.000 2.939 163 T HA -0.053 4.299 4.350 0.004 0.000 0.254 163 T C 2.099 176.812 174.700 0.022 0.000 1.041 163 T CA 1.091 63.196 62.100 0.008 0.000 1.142 163 T CB -0.130 68.722 68.868 -0.027 0.000 0.874 163 T HN 0.149 nan 8.240 nan 0.000 0.452 164 S N 1.167 116.883 115.700 0.026 0.000 2.446 164 S HA 0.301 4.773 4.470 0.004 0.000 0.225 164 S C 0.863 175.543 174.600 0.133 0.000 1.016 164 S CA -0.161 58.070 58.200 0.052 0.000 0.943 164 S CB -0.428 62.771 63.200 -0.002 0.000 0.786 164 S HN 0.480 nan 8.310 nan 0.000 0.508 165 L N 1.865 123.192 121.223 0.173 0.000 2.511 165 L HA 0.358 4.700 4.340 0.004 0.000 0.252 165 L C -2.193 174.749 176.870 0.119 0.000 1.542 165 L CA -1.416 53.523 54.840 0.165 0.000 0.822 165 L CB 1.831 44.016 42.059 0.209 0.000 1.050 165 L HN 0.005 nan 8.230 nan 0.000 0.516 166 P HA -0.160 nan 4.420 nan 0.000 0.221 166 P C 1.255 178.590 177.300 0.059 0.000 1.145 166 P CA 1.163 64.304 63.100 0.068 0.000 0.795 166 P CB 0.288 32.020 31.700 0.053 0.000 0.775 167 S N -1.692 114.044 115.700 0.060 0.000 2.575 167 S HA 0.071 4.543 4.470 0.004 0.000 0.215 167 S C 0.764 175.394 174.600 0.050 0.000 0.966 167 S CA -0.480 57.751 58.200 0.052 0.000 0.911 167 S CB -1.025 62.206 63.200 0.050 0.000 0.780 167 S HN -0.021 nan 8.310 nan 0.000 0.514 168 L N 3.227 124.477 121.223 0.045 0.000 2.462 168 L HA 0.306 4.649 4.340 0.004 0.000 0.272 168 L C 0.263 177.141 176.870 0.013 0.000 1.166 168 L CA 0.204 55.053 54.840 0.014 0.000 0.880 168 L CB 0.257 42.287 42.059 -0.049 0.000 1.142 168 L HN 0.333 nan 8.230 nan 0.000 0.473 169 E N 4.970 125.194 120.200 0.040 0.000 2.070 169 E HA 0.233 4.585 4.350 0.004 0.000 0.282 169 E C -1.342 175.232 176.600 -0.043 0.000 1.104 169 E CA -0.644 55.789 56.400 0.056 0.000 0.876 169 E CB 0.653 30.457 29.700 0.174 0.000 1.055 169 E HN 0.587 nan 8.360 nan 0.000 0.401 170 L N 5.496 126.682 121.223 -0.062 0.000 2.280 170 L HA 0.360 4.702 4.340 0.004 0.000 0.287 170 L C -0.897 175.938 176.870 -0.058 0.000 1.023 170 L CA -0.250 54.517 54.840 -0.121 0.000 0.819 170 L CB 1.112 43.121 42.059 -0.083 0.000 1.212 170 L HN 0.382 nan 8.230 nan 0.000 0.420 171 K N 6.099 126.454 120.400 -0.075 0.000 2.307 171 K HA 0.582 4.904 4.320 0.004 0.000 0.263 171 K C -1.698 174.995 176.600 0.155 0.000 0.973 171 K CA -0.523 55.789 56.287 0.041 0.000 0.846 171 K CB 0.794 33.296 32.500 0.004 0.000 1.100 171 K HN 0.694 nan 8.250 nan 0.000 0.438 172 L N 4.003 125.300 121.223 0.123 0.000 2.325 172 L HA 0.362 4.704 4.340 0.004 0.000 0.281 172 L C -0.873 176.071 176.870 0.123 0.000 1.004 172 L CA -0.825 54.075 54.840 0.099 0.000 0.823 172 L CB 1.850 43.941 42.059 0.054 0.000 1.236 172 L HN 0.615 nan 8.230 nan 0.000 0.415 173 D N 5.366 125.838 120.400 0.120 0.000 2.517 173 D HA 0.471 5.113 4.640 0.004 0.000 0.301 173 D C -0.575 175.739 176.300 0.024 0.000 1.202 173 D CA 0.096 54.154 54.000 0.098 0.000 0.910 173 D CB 1.008 41.914 40.800 0.177 0.000 1.021 173 D HN 0.240 nan 8.370 nan 0.000 0.499 174 L N 0.445 121.679 121.223 0.018 0.000 2.362 174 L HA 0.437 4.779 4.340 0.004 0.000 0.271 174 L C 0.880 177.753 176.870 0.005 0.000 1.002 174 L CA -0.947 53.893 54.840 -0.001 0.000 0.818 174 L CB 2.453 44.509 42.059 -0.005 0.000 1.298 174 L HN -0.209 nan 8.230 nan 0.000 0.420 175 K N 0.000 120.400 120.400 -0.001 0.000 2.780 175 K HA 0.000 4.322 4.320 0.004 0.000 0.191 175 K CA 0.000 56.288 56.287 0.001 0.000 0.838 175 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543