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 1vke_1_E DATA FIRST_RESID 2 DATA SEQUENCE EYKKFVEARR ELNEKVXSRG TLNTKRFFNL DSAVYRPGKL DVKTKELMGL DATA SEQUENCE VASTVLRCDD CIRYHLVRCV QEGASDEEIF EALDIALVVG GSIVIPHLRR DATA SEQUENCE AVGFLEELRE MEKNGETISL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.840 176.600 0.400 0.000 1.382 2 E CA 0.000 56.560 56.400 0.266 0.000 0.976 2 E CB 0.000 29.797 29.700 0.162 0.000 0.812 3 Y N 2.054 122.541 120.300 0.311 0.000 2.262 3 Y HA 0.207 4.758 4.550 0.000 0.000 0.295 3 Y C 2.777 178.859 175.900 0.303 0.000 1.121 3 Y CA 3.265 61.596 58.100 0.386 0.000 1.144 3 Y CB 0.132 38.715 38.460 0.206 0.000 1.043 3 Y HN 0.779 nan 8.280 nan 0.000 0.528 4 K N 0.990 121.555 120.400 0.274 0.000 2.063 4 K HA -0.174 4.146 4.320 0.001 0.000 0.208 4 K C 2.135 178.763 176.600 0.047 0.000 1.048 4 K CA 2.476 58.848 56.287 0.141 0.000 0.928 4 K CB -1.752 30.838 32.500 0.150 0.000 0.713 4 K HN 0.506 nan 8.250 nan 0.000 0.442 5 K N 0.095 120.548 120.400 0.088 0.000 2.097 5 K HA 0.028 4.348 4.320 0.001 0.000 0.206 5 K C 2.046 178.671 176.600 0.041 0.000 1.049 5 K CA 1.622 57.945 56.287 0.060 0.000 0.933 5 K CB -0.942 31.606 32.500 0.080 0.000 0.717 5 K HN 0.575 nan 8.250 nan 0.000 0.442 6 F N 1.001 120.894 119.950 -0.096 0.000 2.146 6 F HA -0.096 4.431 4.527 0.001 0.000 0.298 6 F C 2.124 177.828 175.800 -0.161 0.000 1.096 6 F CA 1.413 59.330 58.000 -0.140 0.000 1.275 6 F CB -0.212 38.681 39.000 -0.178 0.000 1.008 6 F HN -0.038 nan 8.300 nan 0.000 0.480 7 V N 0.762 120.462 119.914 -0.356 0.000 2.295 7 V HA -0.262 3.858 4.120 0.001 0.000 0.246 7 V C 2.788 178.725 176.094 -0.263 0.000 1.049 7 V CA 2.507 64.578 62.300 -0.381 0.000 1.024 7 V CB -1.632 30.044 31.823 -0.244 0.000 0.648 7 V HN 0.519 nan 8.190 nan 0.000 0.447 8 E N -0.079 120.027 120.200 -0.158 0.000 2.106 8 E HA -0.137 4.214 4.350 0.001 0.000 0.192 8 E C 2.166 178.696 176.600 -0.116 0.000 0.984 8 E CA 1.588 57.927 56.400 -0.102 0.000 0.806 8 E CB -0.748 28.922 29.700 -0.050 0.000 0.750 8 E HN 0.706 nan 8.360 nan 0.000 0.458 9 A N 0.446 123.180 122.820 -0.144 0.000 1.929 9 A HA -0.030 4.290 4.320 0.001 0.000 0.216 9 A C 2.308 179.795 177.584 -0.163 0.000 1.176 9 A CA 1.685 53.648 52.037 -0.124 0.000 0.628 9 A CB -0.313 18.632 19.000 -0.093 0.000 0.816 9 A HN 0.430 nan 8.150 nan 0.000 0.444 10 R N -0.501 119.824 120.500 -0.292 0.000 2.073 10 R HA -0.174 4.166 4.340 0.001 0.000 0.234 10 R C 2.603 178.815 176.300 -0.146 0.000 1.134 10 R CA 1.919 57.857 56.100 -0.270 0.000 0.952 10 R CB -0.424 29.601 30.300 -0.457 0.000 0.850 10 R HN 0.445 nan 8.270 nan 0.000 0.433 11 R N 0.285 120.700 120.500 -0.142 0.000 2.094 11 R HA -0.188 4.153 4.340 0.001 0.000 0.239 11 R C 2.392 178.653 176.300 -0.064 0.000 1.137 11 R CA 2.496 58.547 56.100 -0.083 0.000 0.943 11 R CB -2.066 28.191 30.300 -0.072 0.000 0.850 11 R HN 0.720 nan 8.270 nan 0.000 0.433 12 E N 0.124 120.284 120.200 -0.067 0.000 2.106 12 E HA 0.217 4.567 4.350 0.001 0.000 0.192 12 E C 2.709 179.277 176.600 -0.053 0.000 0.984 12 E CA 2.003 58.371 56.400 -0.052 0.000 0.806 12 E CB -1.166 28.506 29.700 -0.046 0.000 0.750 12 E HN 1.035 nan 8.360 nan 0.000 0.458 13 L N 1.190 122.383 121.223 -0.051 0.000 1.994 13 L HA -0.173 4.167 4.340 0.001 0.000 0.208 13 L C 2.390 179.219 176.870 -0.068 0.000 1.071 13 L CA 2.695 57.511 54.840 -0.038 0.000 0.745 13 L CB -1.582 40.482 42.059 0.008 0.000 0.892 13 L HN 0.478 nan 8.230 nan 0.000 0.431 14 N N 0.051 118.724 118.700 -0.046 0.000 2.166 14 N HA -0.142 4.599 4.740 0.001 0.000 0.186 14 N C 2.012 177.466 175.510 -0.093 0.000 1.019 14 N CA 1.891 54.900 53.050 -0.067 0.000 0.856 14 N CB -0.511 37.971 38.487 -0.009 0.000 0.993 14 N HN 0.781 nan 8.380 nan 0.000 0.426 15 E N 1.516 121.674 120.200 -0.069 0.000 2.110 15 E HA -0.195 4.155 4.350 0.001 0.000 0.193 15 E C 1.988 178.541 176.600 -0.080 0.000 0.988 15 E CA 1.727 58.089 56.400 -0.063 0.000 0.804 15 E CB -0.499 nan 29.700 nan 0.000 0.745 15 E HN 0.307 nan 8.360 nan 0.000 0.458 16 K N -0.164 120.182 120.400 -0.090 0.000 2.062 16 K HA 0.032 4.353 4.320 0.001 0.000 0.205 16 K C 1.212 177.728 176.600 -0.140 0.000 1.051 16 K CA 0.645 56.874 56.287 -0.095 0.000 0.941 16 K CB -0.569 31.883 32.500 -0.081 0.000 0.719 16 K HN 0.290 nan 8.250 nan 0.000 0.440 20 R N 1.994 122.450 120.500 -0.072 0.000 2.313 20 R HA 0.632 4.972 4.340 0.001 0.000 0.199 20 R C 1.323 177.582 176.300 -0.069 0.000 0.958 20 R CA 0.985 57.049 56.100 -0.061 0.000 1.047 20 R CB -1.227 29.041 30.300 -0.054 0.000 0.955 20 R HN 1.463 nan 8.270 nan 0.000 0.481 21 G N 0.703 109.445 108.800 -0.097 0.000 2.544 21 G HA2 0.317 4.277 3.960 0.001 0.000 0.242 21 G HA3 0.317 4.277 3.960 0.001 0.000 0.242 21 G C 0.611 175.477 174.900 -0.058 0.000 1.247 21 G CA 0.453 45.493 45.100 -0.099 0.000 0.840 21 G HN 0.647 nan 8.290 nan 0.000 0.578 22 T N -0.438 114.095 114.554 -0.035 0.000 2.754 22 T HA 0.191 4.542 4.350 0.001 0.000 0.286 22 T C 1.806 176.503 174.700 -0.006 0.000 0.997 22 T CA -0.653 61.438 62.100 -0.015 0.000 0.982 22 T CB 0.697 69.563 68.868 -0.002 0.000 1.027 22 T HN 0.248 nan 8.240 nan 0.000 0.529 23 L N 0.833 122.058 121.223 0.004 0.000 2.127 23 L HA -0.128 4.213 4.340 0.001 0.000 0.211 23 L C 2.750 179.644 176.870 0.040 0.000 1.089 23 L CA 1.228 56.078 54.840 0.015 0.000 0.757 23 L CB -0.738 41.330 42.059 0.015 0.000 0.899 23 L HN 0.658 nan 8.230 nan 0.000 0.434 24 N N -0.502 118.226 118.700 0.047 0.000 2.120 24 N HA -0.133 4.608 4.740 0.001 0.000 0.188 24 N C 1.845 177.435 175.510 0.133 0.000 1.024 24 N CA 1.898 54.997 53.050 0.081 0.000 0.852 24 N CB -0.545 37.980 38.487 0.064 0.000 1.003 24 N HN 0.322 nan 8.380 nan 0.000 0.424 25 T N 1.584 116.196 114.554 0.097 0.000 2.746 25 T HA -0.069 4.281 4.350 0.001 0.000 0.267 25 T C 1.875 176.694 174.700 0.198 0.000 1.039 25 T CA 1.156 63.342 62.100 0.143 0.000 1.142 25 T CB -0.066 68.808 68.868 0.010 0.000 0.866 25 T HN 0.302 nan 8.240 nan 0.000 0.444 26 K N 0.838 121.278 120.400 0.067 0.000 2.057 26 K HA -0.071 4.250 4.320 0.001 0.000 0.207 26 K C 2.903 179.591 176.600 0.147 0.000 1.049 26 K CA 0.862 57.181 56.287 0.054 0.000 0.931 26 K CB -0.110 32.388 32.500 -0.002 0.000 0.714 26 K HN 0.045 nan 8.250 nan 0.000 0.440 27 R N 0.188 120.770 120.500 0.137 0.000 2.091 27 R HA -0.115 4.226 4.340 0.001 0.000 0.238 27 R C 2.036 178.427 176.300 0.152 0.000 1.136 27 R CA 1.619 57.791 56.100 0.119 0.000 0.959 27 R CB -1.259 29.097 30.300 0.093 0.000 0.856 27 R HN 0.378 nan 8.270 nan 0.000 0.437 28 F N 0.478 120.505 119.950 0.129 0.000 2.102 28 F HA -0.093 4.435 4.527 0.001 0.000 0.298 28 F C 1.907 177.789 175.800 0.138 0.000 1.105 28 F CA 1.258 59.329 58.000 0.120 0.000 1.239 28 F CB -0.438 38.640 39.000 0.130 0.000 0.991 28 F HN 0.049 nan 8.300 nan 0.000 0.474 29 F N 0.767 120.848 119.950 0.219 0.000 2.171 29 F HA -0.224 4.303 4.527 0.001 0.000 0.300 29 F C 2.583 178.378 175.800 -0.008 0.000 1.090 29 F CA 1.812 59.884 58.000 0.119 0.000 1.293 29 F CB -1.191 37.872 39.000 0.104 0.000 1.013 29 F HN 0.134 nan 8.300 nan 0.000 0.486 30 N N 0.649 119.447 118.700 0.164 0.000 2.188 30 N HA -0.157 4.583 4.740 0.001 0.000 0.184 30 N C 1.948 177.448 175.510 -0.017 0.000 1.018 30 N CA 0.958 54.049 53.050 0.069 0.000 0.858 30 N CB -0.120 38.402 38.487 0.059 0.000 0.989 30 N HN 0.288 nan 8.380 nan 0.000 0.426 31 L N 0.639 121.800 121.223 -0.104 0.000 2.093 31 L HA -0.160 4.180 4.340 0.001 0.000 0.208 31 L C 2.219 178.958 176.870 -0.220 0.000 1.085 31 L CA 1.171 55.900 54.840 -0.185 0.000 0.755 31 L CB -0.515 41.378 42.059 -0.276 0.000 0.904 31 L HN 0.156 nan 8.230 nan 0.000 0.435 32 D N -0.432 119.786 120.400 -0.303 0.000 2.123 32 D HA -0.169 4.471 4.640 0.001 0.000 0.196 32 D C 2.219 178.554 176.300 0.057 0.000 0.992 32 D CA 1.483 55.373 54.000 -0.182 0.000 0.833 32 D CB 0.174 40.831 40.800 -0.238 0.000 0.954 32 D HN 0.109 nan 8.370 nan 0.000 0.455 33 S N -0.530 115.195 115.700 0.042 0.000 2.371 33 S HA -0.014 4.456 4.470 0.001 0.000 0.224 33 S C 2.087 176.768 174.600 0.135 0.000 1.029 33 S CA 0.861 59.139 58.200 0.131 0.000 0.978 33 S CB -0.357 62.898 63.200 0.092 0.000 0.833 33 S HN 0.450 nan 8.310 nan 0.000 0.466 34 A N 1.682 124.526 122.820 0.040 0.000 1.908 34 A HA -0.095 4.226 4.320 0.001 0.000 0.218 34 A C 2.364 179.932 177.584 -0.026 0.000 1.181 34 A CA 1.804 53.847 52.037 0.010 0.000 0.627 34 A CB -1.092 17.892 19.000 -0.026 0.000 0.818 34 A HN 0.583 nan 8.150 nan 0.000 0.445 35 V N -4.302 115.545 119.914 -0.112 0.000 3.078 35 V HA -0.137 3.984 4.120 0.001 0.000 0.265 35 V C 1.828 177.697 176.094 -0.375 0.000 1.122 35 V CA 1.512 63.651 62.300 -0.269 0.000 1.141 35 V CB -1.344 30.250 31.823 -0.382 0.000 0.735 35 V HN 0.536 nan 8.190 nan 0.000 0.498 36 Y N 0.297 120.621 120.300 0.039 0.000 2.457 36 Y HA 0.423 4.973 4.550 0.000 0.000 0.263 36 Y C 1.614 177.549 175.900 0.057 0.000 1.164 36 Y CA -0.865 57.277 58.100 0.070 0.000 1.274 36 Y CB -0.012 38.535 38.460 0.146 0.000 1.097 36 Y HN 0.171 nan 8.280 nan 0.000 0.523 37 R N 2.442 123.019 120.500 0.129 0.000 2.643 37 R HA 0.113 4.454 4.340 0.001 0.000 0.270 37 R C -2.410 173.923 176.300 0.055 0.000 1.061 37 R CA -1.587 54.566 56.100 0.088 0.000 1.107 37 R CB -0.242 30.093 30.300 0.058 0.000 0.999 37 R HN -0.013 nan 8.270 nan 0.000 0.460 38 P HA 0.093 nan 4.420 nan 0.000 0.271 38 P C -0.394 176.917 177.300 0.018 0.000 1.218 38 P CA -0.038 63.083 63.100 0.036 0.000 0.780 38 P CB 1.360 33.081 31.700 0.035 0.000 0.901 39 G N 2.110 110.916 108.800 0.010 0.000 3.354 39 G HA2 0.133 4.093 3.960 0.001 0.000 0.174 39 G HA3 0.133 4.093 3.960 0.001 0.000 0.174 39 G C 0.601 175.502 174.900 0.002 0.000 1.140 39 G CA -0.289 44.812 45.100 0.002 0.000 0.897 39 G HN 0.231 nan 8.290 nan 0.000 0.685 40 K N -0.026 120.372 120.400 -0.002 0.000 2.211 40 K HA 0.177 4.497 4.320 0.001 0.000 0.203 40 K C 0.893 177.493 176.600 0.000 0.000 1.050 40 K CA 0.353 56.639 56.287 -0.002 0.000 0.945 40 K CB -0.360 32.137 32.500 -0.005 0.000 0.732 40 K HN 0.230 nan 8.250 nan 0.000 0.451 41 L N 2.889 124.112 121.223 0.000 0.000 2.307 41 L HA 0.106 4.446 4.340 0.001 0.000 0.282 41 L C 0.275 177.154 176.870 0.015 0.000 1.051 41 L CA -0.999 53.844 54.840 0.006 0.000 0.804 41 L CB 1.043 43.103 42.059 0.002 0.000 1.197 41 L HN 0.093 nan 8.230 nan 0.000 0.431 42 D N 2.070 122.482 120.400 0.020 0.000 2.383 42 D HA 0.093 4.734 4.640 0.001 0.000 0.248 42 D C 0.903 177.229 176.300 0.044 0.000 1.170 42 D CA -0.639 53.377 54.000 0.027 0.000 0.977 42 D CB 1.154 41.966 40.800 0.020 0.000 1.120 42 D HN 0.156 nan 8.370 nan 0.000 0.481 43 V N 0.437 120.381 119.914 0.050 0.000 2.407 43 V HA -0.228 3.893 4.120 0.001 0.000 0.248 43 V C 2.529 178.667 176.094 0.073 0.000 1.055 43 V CA 2.146 64.492 62.300 0.076 0.000 1.049 43 V CB -0.920 30.946 31.823 0.071 0.000 0.662 43 V HN 0.701 nan 8.190 nan 0.000 0.455 44 K N -0.096 120.330 120.400 0.044 0.000 2.063 44 K HA -0.205 4.115 4.320 0.001 0.000 0.208 44 K C 2.193 178.817 176.600 0.040 0.000 1.048 44 K CA 2.049 58.356 56.287 0.033 0.000 0.928 44 K CB -0.310 32.198 32.500 0.013 0.000 0.713 44 K HN 0.496 nan 8.250 nan 0.000 0.442 45 T N 1.152 115.729 114.554 0.038 0.000 2.708 45 T HA -0.111 4.239 4.350 0.001 0.000 0.266 45 T C 1.621 176.356 174.700 0.058 0.000 1.037 45 T CA 1.516 63.637 62.100 0.036 0.000 1.146 45 T CB -0.073 68.810 68.868 0.025 0.000 0.865 45 T HN 0.316 nan 8.240 nan 0.000 0.435 46 K N 0.697 121.150 120.400 0.090 0.000 2.097 46 K HA -0.063 4.257 4.320 0.001 0.000 0.206 46 K C 2.442 179.196 176.600 0.257 0.000 1.049 46 K CA 0.936 57.316 56.287 0.154 0.000 0.933 46 K CB -0.035 32.568 32.500 0.171 0.000 0.717 46 K HN 0.287 nan 8.250 nan 0.000 0.442 47 E N 1.030 121.349 120.200 0.198 0.000 2.106 47 E HA -0.129 4.222 4.350 0.001 0.000 0.192 47 E C 2.129 178.753 176.600 0.041 0.000 0.984 47 E CA 0.814 57.295 56.400 0.134 0.000 0.806 47 E CB -0.127 29.636 29.700 0.104 0.000 0.750 47 E HN 0.305 nan 8.360 nan 0.000 0.458 48 L N 0.125 121.372 121.223 0.039 0.000 2.083 48 L HA -0.151 4.190 4.340 0.001 0.000 0.209 48 L C 2.624 179.493 176.870 -0.001 0.000 1.083 48 L CA 0.984 55.832 54.840 0.014 0.000 0.752 48 L CB -0.347 41.721 42.059 0.015 0.000 0.899 48 L HN 0.129 nan 8.230 nan 0.000 0.433 49 M N -0.808 118.802 119.600 0.017 0.000 2.117 49 M HA -0.123 4.357 4.480 0.001 0.000 0.262 49 M C 2.351 178.632 176.300 -0.032 0.000 1.065 49 M CA 1.850 57.154 55.300 0.007 0.000 1.114 49 M CB -0.916 31.698 32.600 0.022 0.000 1.361 49 M HN 0.344 nan 8.290 nan 0.000 0.408 50 G N 0.637 109.390 108.800 -0.077 0.000 2.440 50 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 50 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 50 G C 1.427 176.035 174.900 -0.486 0.000 1.154 50 G CA 0.804 45.618 45.100 -0.478 0.000 0.767 50 G HN 0.335 nan 8.290 nan 0.000 0.552 51 L N 0.756 121.818 121.223 -0.268 0.000 2.017 51 L HA -0.008 4.332 4.340 0.001 0.000 0.208 51 L C 2.943 179.806 176.870 -0.013 0.000 1.073 51 L CA 1.474 56.290 54.840 -0.041 0.000 0.745 51 L CB -0.627 41.448 42.059 0.027 0.000 0.894 51 L HN 0.085 nan 8.230 nan 0.000 0.432 52 V N 0.205 120.109 119.914 -0.018 0.000 2.255 52 V HA -0.328 3.792 4.120 0.001 0.000 0.247 52 V C 2.814 178.905 176.094 -0.005 0.000 1.051 52 V CA 1.823 64.123 62.300 0.001 0.000 1.018 52 V CB -1.427 30.398 31.823 0.003 0.000 0.641 52 V HN 0.628 nan 8.190 nan 0.000 0.445 53 A N -0.484 122.327 122.820 -0.016 0.000 1.902 53 A HA -0.216 4.104 4.320 0.001 0.000 0.217 53 A C 2.463 180.049 177.584 0.003 0.000 1.181 53 A CA 2.339 54.373 52.037 -0.004 0.000 0.623 53 A CB -0.737 18.266 19.000 0.005 0.000 0.818 53 A HN 0.519 nan 8.150 nan 0.000 0.443 54 S N -0.563 115.145 115.700 0.013 0.000 2.402 54 S HA -0.101 4.369 4.470 0.001 0.000 0.229 54 S C 1.977 176.576 174.600 -0.001 0.000 1.021 54 S CA 1.664 59.888 58.200 0.040 0.000 0.974 54 S CB -0.405 62.870 63.200 0.125 0.000 0.800 54 S HN 0.715 nan 8.310 nan 0.000 0.484 55 T N 2.199 116.754 114.554 0.003 0.000 2.770 55 T HA -0.055 4.295 4.350 0.001 0.000 0.263 55 T C 2.188 176.862 174.700 -0.044 0.000 1.039 55 T CA 1.428 63.522 62.100 -0.010 0.000 1.142 55 T CB -0.492 68.394 68.868 0.030 0.000 0.868 55 T HN 0.444 nan 8.240 nan 0.000 0.435 56 V N 0.276 120.175 119.914 -0.025 0.000 2.626 56 V HA 0.077 4.198 4.120 0.001 0.000 0.252 56 V C 1.988 178.051 176.094 -0.052 0.000 1.067 56 V CA 1.432 63.715 62.300 -0.028 0.000 1.081 56 V CB -1.071 30.745 31.823 -0.011 0.000 0.686 56 V HN 0.421 nan 8.190 nan 0.000 0.468 57 L N -0.610 120.578 121.223 -0.058 0.000 2.591 57 L HA 0.342 4.683 4.340 0.001 0.000 0.228 57 L C 1.240 178.027 176.870 -0.139 0.000 1.133 57 L CA 0.078 54.876 54.840 -0.068 0.000 0.880 57 L CB -0.317 41.722 42.059 -0.033 0.000 1.033 57 L HN 0.315 nan 8.230 nan 0.000 0.450 58 R N -0.507 119.847 120.500 -0.244 0.000 3.332 58 R HA -0.202 4.139 4.340 0.001 0.000 0.263 58 R C -0.389 175.667 176.300 -0.406 0.000 1.053 58 R CA 0.396 56.142 56.100 -0.591 0.000 0.705 58 R CB -2.299 27.620 30.300 -0.636 0.000 1.166 58 R HN 0.359 nan 8.270 nan 0.000 0.427 59 C N 0.861 120.054 119.300 -0.179 0.000 2.225 59 C HA 0.235 4.695 4.460 0.001 0.000 0.323 59 C C 1.641 176.637 174.990 0.010 0.000 1.164 59 C CA -0.917 58.073 59.018 -0.046 0.000 1.565 59 C CB 0.413 28.149 27.740 -0.006 0.000 2.124 59 C HN 0.471 nan 8.230 nan 0.000 0.461 60 D N 2.085 122.526 120.400 0.067 0.000 2.097 60 D HA -0.114 4.526 4.640 0.001 0.000 0.195 60 D C 1.432 177.707 176.300 -0.042 0.000 0.989 60 D CA 1.733 55.766 54.000 0.055 0.000 0.827 60 D CB 0.095 40.939 40.800 0.073 0.000 0.966 60 D HN 0.678 nan 8.370 nan 0.000 0.456 61 D N -0.297 120.102 120.400 -0.003 0.000 2.178 61 D HA -0.079 4.561 4.640 0.001 0.000 0.202 61 D C 2.177 178.513 176.300 0.060 0.000 0.974 61 D CA 0.410 54.428 54.000 0.031 0.000 0.841 61 D CB -0.247 40.634 40.800 0.135 0.000 0.953 61 D HN 0.234 nan 8.370 nan 0.000 0.478 62 C N 0.237 119.576 119.300 0.066 0.000 2.446 62 C HA 0.018 4.478 4.460 0.001 0.000 0.277 62 C C 2.788 177.877 174.990 0.166 0.000 1.275 62 C CA -0.227 58.863 59.018 0.120 0.000 1.727 62 C CB -0.918 26.904 27.740 0.137 0.000 2.010 62 C HN 0.328 nan 8.230 nan 0.000 0.486 63 I N 0.927 121.546 120.570 0.082 0.000 2.163 63 I HA -0.256 3.915 4.170 0.001 0.000 0.243 63 I C 2.860 178.966 176.117 -0.018 0.000 1.085 63 I CA 1.662 63.002 61.300 0.068 0.000 1.347 63 I CB -0.498 37.523 38.000 0.034 0.000 1.044 63 I HN 0.333 nan 8.210 nan 0.000 0.408 64 R N -0.364 119.983 120.500 -0.255 0.000 2.083 64 R HA -0.249 4.091 4.340 0.001 0.000 0.237 64 R C 2.411 178.498 176.300 -0.355 0.000 1.137 64 R CA 2.104 57.824 56.100 -0.634 0.000 0.951 64 R CB -0.704 28.714 30.300 -1.469 0.000 0.851 64 R HN 0.364 nan 8.270 nan 0.000 0.434 65 Y N 0.977 121.112 120.300 -0.274 0.000 2.097 65 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 65 Y C 2.347 178.168 175.900 -0.132 0.000 1.152 65 Y CA 1.774 59.862 58.100 -0.020 0.000 1.136 65 Y CB -0.278 38.142 38.460 -0.068 0.000 0.975 65 Y HN 0.145 nan 8.280 nan 0.000 0.498 66 H N -0.164 118.910 119.070 0.006 0.000 2.457 66 H HA -0.096 4.460 4.556 0.000 0.000 0.294 66 H C 2.428 177.702 175.328 -0.090 0.000 1.064 66 H CA 1.607 57.593 56.048 -0.104 0.000 1.330 66 H CB -0.294 29.465 29.762 -0.004 0.000 1.395 66 H HN 0.409 nan 8.280 nan 0.000 0.541 67 L N -0.026 121.247 121.223 0.084 0.000 2.017 67 L HA -0.163 4.177 4.340 0.001 0.000 0.208 67 L C 2.648 179.542 176.870 0.040 0.000 1.073 67 L CA 0.685 55.580 54.840 0.091 0.000 0.745 67 L CB -0.368 41.817 42.059 0.211 0.000 0.894 67 L HN 0.050 nan 8.230 nan 0.000 0.432 68 V N -0.378 119.570 119.914 0.058 0.000 2.282 68 V HA -0.300 3.820 4.120 0.001 0.000 0.249 68 V C 2.712 178.762 176.094 -0.073 0.000 1.057 68 V CA 1.657 63.979 62.300 0.036 0.000 1.032 68 V CB -0.675 31.244 31.823 0.159 0.000 0.645 68 V HN 0.424 nan 8.190 nan 0.000 0.447 69 R N -0.559 119.824 120.500 -0.196 0.000 2.075 69 R HA -0.096 4.244 4.340 0.001 0.000 0.232 69 R C 2.308 178.566 176.300 -0.070 0.000 1.126 69 R CA 1.609 57.606 56.100 -0.172 0.000 0.963 69 R CB -1.680 28.457 30.300 -0.272 0.000 0.858 69 R HN 0.523 nan 8.270 nan 0.000 0.435 70 C N 0.078 119.352 119.300 -0.043 0.000 2.413 70 C HA -0.057 4.404 4.460 0.001 0.000 0.276 70 C C 2.881 177.845 174.990 -0.043 0.000 1.236 70 C CA 0.604 59.608 59.018 -0.025 0.000 1.735 70 C CB -0.837 26.895 27.740 -0.014 0.000 2.031 70 C HN 0.208 nan 8.230 nan 0.000 0.474 71 V N 0.444 120.325 119.914 -0.055 0.000 2.295 71 V HA -0.293 3.827 4.120 0.001 0.000 0.246 71 V C 2.475 178.533 176.094 -0.060 0.000 1.049 71 V CA 2.008 64.265 62.300 -0.071 0.000 1.024 71 V CB -0.870 30.896 31.823 -0.095 0.000 0.648 71 V HN 0.619 nan 8.190 nan 0.000 0.447 72 Q N -0.461 119.308 119.800 -0.051 0.000 2.135 72 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 72 Q C 1.865 177.849 176.000 -0.027 0.000 0.981 72 Q CA 1.323 57.104 55.803 -0.037 0.000 0.856 72 Q CB -0.129 28.592 28.738 -0.028 0.000 0.902 72 Q HN 0.582 nan 8.270 nan 0.000 0.425 73 E N -0.865 119.321 120.200 -0.025 0.000 2.445 73 E HA 0.065 4.415 4.350 0.001 0.000 0.189 73 E C 0.736 177.324 176.600 -0.019 0.000 1.069 73 E CA 0.550 56.941 56.400 -0.013 0.000 0.871 73 E CB 0.693 30.392 29.700 -0.001 0.000 0.991 73 E HN 0.498 nan 8.360 nan 0.000 0.481 74 G N 1.225 110.006 108.800 -0.032 0.000 2.132 74 G HA2 -0.294 3.666 3.960 0.001 0.000 0.234 74 G HA3 -0.294 3.666 3.960 0.001 0.000 0.234 74 G C 0.510 175.384 174.900 -0.043 0.000 0.989 74 G CA 0.136 45.214 45.100 -0.037 0.000 0.676 74 G HN 0.490 nan 8.290 nan 0.000 0.522 75 A N 0.282 123.073 122.820 -0.049 0.000 2.462 75 A HA 0.673 4.993 4.320 0.001 0.000 0.243 75 A C 1.100 178.631 177.584 -0.089 0.000 1.076 75 A CA 0.989 52.990 52.037 -0.061 0.000 0.773 75 A CB 0.310 19.275 19.000 -0.059 0.000 1.010 75 A HN 2.023 nan 8.150 nan 0.000 0.493 76 S N 1.345 116.986 115.700 -0.098 0.000 2.632 76 S HA 0.262 4.732 4.470 0.001 0.000 0.271 76 S C 0.285 174.751 174.600 -0.224 0.000 1.260 76 S CA -0.229 57.894 58.200 -0.129 0.000 1.010 76 S CB 0.933 64.075 63.200 -0.096 0.000 0.965 76 S HN 0.599 nan 8.310 nan 0.000 0.534 77 D N 0.895 121.116 120.400 -0.297 0.000 2.149 77 D HA -0.130 4.510 4.640 0.001 0.000 0.198 77 D C 1.701 177.548 176.300 -0.754 0.000 0.990 77 D CA 1.675 55.290 54.000 -0.642 0.000 0.839 77 D CB -0.348 40.111 40.800 -0.568 0.000 0.948 77 D HN 0.877 nan 8.370 nan 0.000 0.460 78 E N 0.589 120.613 120.200 -0.294 0.000 2.058 78 E HA -0.207 4.143 4.350 0.001 0.000 0.194 78 E C 1.792 178.346 176.600 -0.075 0.000 0.997 78 E CA 1.116 57.463 56.400 -0.088 0.000 0.801 78 E CB 0.123 29.819 29.700 -0.006 0.000 0.746 78 E HN 0.321 nan 8.360 nan 0.000 0.450 79 E N 0.177 120.314 120.200 -0.105 0.000 2.051 79 E HA -0.187 4.164 4.350 0.001 0.000 0.192 79 E C 2.228 178.789 176.600 -0.066 0.000 0.991 79 E CA 1.271 57.635 56.400 -0.062 0.000 0.799 79 E CB -0.111 29.554 29.700 -0.059 0.000 0.748 79 E HN 0.367 nan 8.360 nan 0.000 0.449 80 I N 0.510 120.986 120.570 -0.156 0.000 2.208 80 I HA -0.268 3.902 4.170 0.001 0.000 0.245 80 I C 1.961 178.082 176.117 0.007 0.000 1.097 80 I CA 1.003 62.228 61.300 -0.125 0.000 1.363 80 I CB -0.216 37.646 38.000 -0.229 0.000 1.051 80 I HN 0.057 nan 8.210 nan 0.000 0.413 81 F N 1.068 121.025 119.950 0.011 0.000 2.234 81 F HA -0.131 4.397 4.527 0.001 0.000 0.299 81 F C 2.494 178.301 175.800 0.011 0.000 1.087 81 F CA 0.915 58.922 58.000 0.012 0.000 1.340 81 F CB -1.064 37.941 39.000 0.008 0.000 1.031 81 F HN 0.125 nan 8.300 nan 0.000 0.500 82 E N 0.085 120.387 120.200 0.170 0.000 2.106 82 E HA -0.150 4.201 4.350 0.001 0.000 0.192 82 E C 2.420 179.065 176.600 0.075 0.000 0.984 82 E CA 1.002 57.461 56.400 0.099 0.000 0.806 82 E CB -0.275 29.462 29.700 0.062 0.000 0.750 82 E HN 0.335 nan 8.360 nan 0.000 0.458 83 A N 1.128 123.988 122.820 0.067 0.000 1.898 83 A HA -0.122 4.198 4.320 0.001 0.000 0.216 83 A C 2.167 179.790 177.584 0.066 0.000 1.181 83 A CA 0.893 52.961 52.037 0.052 0.000 0.620 83 A CB -0.546 18.476 19.000 0.036 0.000 0.819 83 A HN 0.123 nan 8.150 nan 0.000 0.442 84 L N -0.486 120.797 121.223 0.101 0.000 2.141 84 L HA -0.174 4.167 4.340 0.001 0.000 0.209 84 L C 1.936 178.852 176.870 0.076 0.000 1.094 84 L CA 1.164 56.066 54.840 0.103 0.000 0.763 84 L CB -0.555 41.599 42.059 0.158 0.000 0.908 84 L HN 0.292 nan 8.230 nan 0.000 0.437 85 D N 0.277 120.723 120.400 0.077 0.000 2.144 85 D HA -0.149 4.492 4.640 0.001 0.000 0.199 85 D C 2.263 178.585 176.300 0.036 0.000 0.984 85 D CA 1.210 55.239 54.000 0.049 0.000 0.834 85 D CB -0.000 40.829 40.800 0.048 0.000 0.955 85 D HN 0.300 nan 8.370 nan 0.000 0.465 86 I N 1.028 121.620 120.570 0.037 0.000 2.179 86 I HA -0.267 3.903 4.170 0.001 0.000 0.242 86 I C 2.479 178.610 176.117 0.024 0.000 1.088 86 I CA 1.078 62.394 61.300 0.026 0.000 1.357 86 I CB -0.194 37.821 38.000 0.024 0.000 1.051 86 I HN -0.075 nan 8.210 nan 0.000 0.409 87 A N 0.633 123.470 122.820 0.029 0.000 1.908 87 A HA -0.245 4.075 4.320 0.001 0.000 0.218 87 A C 2.257 179.855 177.584 0.024 0.000 1.181 87 A CA 1.793 53.844 52.037 0.024 0.000 0.627 87 A CB -0.887 18.132 19.000 0.031 0.000 0.818 87 A HN 0.404 nan 8.150 nan 0.000 0.445 88 L N -0.097 121.144 121.223 0.030 0.000 2.017 88 L HA -0.112 4.229 4.340 0.001 0.000 0.208 88 L C 2.389 179.271 176.870 0.019 0.000 1.073 88 L CA 2.080 56.936 54.840 0.027 0.000 0.745 88 L CB -0.594 41.480 42.059 0.025 0.000 0.894 88 L HN 0.149 nan 8.230 nan 0.000 0.432 89 V N -1.183 118.741 119.914 0.017 0.000 2.358 89 V HA -0.248 3.873 4.120 0.001 0.000 0.246 89 V C 2.476 178.577 176.094 0.011 0.000 1.047 89 V CA 1.624 63.932 62.300 0.013 0.000 1.035 89 V CB -0.411 31.419 31.823 0.012 0.000 0.658 89 V HN 0.355 nan 8.190 nan 0.000 0.452 90 V N 0.710 120.630 119.914 0.011 0.000 2.379 90 V HA -0.089 4.031 4.120 0.001 0.000 0.245 90 V C 2.446 178.545 176.094 0.007 0.000 1.044 90 V CA 2.130 64.434 62.300 0.008 0.000 1.036 90 V CB -1.001 30.826 31.823 0.007 0.000 0.664 90 V HN 0.608 nan 8.190 nan 0.000 0.453 91 G N -1.446 107.359 108.800 0.008 0.000 2.838 91 G HA2 0.443 4.404 3.960 0.001 0.000 0.210 91 G HA3 0.443 4.404 3.960 0.001 0.000 0.210 91 G C 0.777 175.684 174.900 0.011 0.000 1.153 91 G CA 0.734 45.838 45.100 0.006 0.000 0.778 91 G HN 1.008 nan 8.290 nan 0.000 0.539 92 G N -0.437 108.372 108.800 0.015 0.000 2.710 92 G HA2 0.027 3.987 3.960 0.001 0.000 0.668 92 G HA3 0.027 3.987 3.960 0.001 0.000 0.668 92 G C 1.060 175.973 174.900 0.023 0.000 1.320 92 G CA 0.426 45.536 45.100 0.016 0.000 0.860 92 G HN 1.158 nan 8.290 nan 0.000 0.538 93 S N -0.850 114.862 115.700 0.021 0.000 2.474 93 S HA -0.065 4.406 4.470 0.001 0.000 0.235 93 S C 2.460 177.081 174.600 0.036 0.000 0.997 93 S CA 2.225 60.439 58.200 0.024 0.000 0.949 93 S CB -0.447 62.762 63.200 0.015 0.000 0.766 93 S HN 1.710 nan 8.310 nan 0.000 0.517 94 I N 0.558 121.153 120.570 0.041 0.000 2.850 94 I HA 0.029 4.200 4.170 0.001 0.000 0.266 94 I C 1.897 178.084 176.117 0.116 0.000 1.257 94 I CA 0.280 61.618 61.300 0.064 0.000 1.465 94 I CB -1.123 36.908 38.000 0.053 0.000 1.091 94 I HN 0.139 nan 8.210 nan 0.000 0.467 95 V N 0.841 120.813 119.914 0.096 0.000 3.041 95 V HA -0.079 4.041 4.120 0.001 0.000 0.260 95 V C 2.442 178.624 176.094 0.148 0.000 1.105 95 V CA 1.140 63.522 62.300 0.136 0.000 1.125 95 V CB -0.454 31.410 31.823 0.069 0.000 0.730 95 V HN 0.443 nan 8.190 nan 0.000 0.479 96 I N 0.636 121.255 120.570 0.082 0.000 2.151 96 I HA -0.225 3.945 4.170 0.001 0.000 0.243 96 I C -0.093 176.035 176.117 0.018 0.000 1.080 96 I CA 1.973 63.298 61.300 0.042 0.000 1.339 96 I CB -1.467 36.544 38.000 0.017 0.000 1.039 96 I HN 0.370 nan 8.210 nan 0.000 0.409 97 P HA -0.162 nan 4.420 nan 0.000 0.216 97 P C 1.451 178.627 177.300 -0.207 0.000 1.150 97 P CA 1.473 64.491 63.100 -0.137 0.000 0.837 97 P CB -0.174 31.398 31.700 -0.213 0.000 0.786 98 H N -1.427 117.648 119.070 0.007 0.000 2.395 98 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 98 H C 1.939 177.278 175.328 0.019 0.000 1.070 98 H CA 0.917 56.971 56.048 0.009 0.000 1.356 98 H CB -0.711 29.056 29.762 0.009 0.000 1.401 98 H HN 0.077 nan 8.280 nan 0.000 0.524 99 L N 1.579 122.878 121.223 0.126 0.000 2.083 99 L HA -0.119 4.222 4.340 0.001 0.000 0.209 99 L C 2.699 179.604 176.870 0.058 0.000 1.083 99 L CA 1.427 56.320 54.840 0.087 0.000 0.752 99 L CB -0.467 41.630 42.059 0.063 0.000 0.899 99 L HN 0.009 nan 8.230 nan 0.000 0.433 100 R N -0.500 120.015 120.500 0.025 0.000 2.083 100 R HA -0.173 4.167 4.340 0.001 0.000 0.237 100 R C 2.418 178.736 176.300 0.029 0.000 1.137 100 R CA 1.752 57.858 56.100 0.011 0.000 0.951 100 R CB -0.271 30.021 30.300 -0.015 0.000 0.851 100 R HN 0.360 nan 8.270 nan 0.000 0.434 101 R N -0.072 120.438 120.500 0.016 0.000 2.096 101 R HA -0.071 4.269 4.340 0.001 0.000 0.235 101 R C 2.374 178.726 176.300 0.088 0.000 1.127 101 R CA 1.260 57.378 56.100 0.030 0.000 0.968 101 R CB -0.331 29.958 30.300 -0.018 0.000 0.861 101 R HN 0.321 nan 8.270 nan 0.000 0.440 102 A N 0.706 123.586 122.820 0.100 0.000 1.902 102 A HA -0.118 4.202 4.320 0.001 0.000 0.217 102 A C 2.346 180.043 177.584 0.188 0.000 1.181 102 A CA 1.388 53.513 52.037 0.148 0.000 0.623 102 A CB -0.529 18.554 19.000 0.138 0.000 0.818 102 A HN 0.116 nan 8.150 nan 0.000 0.443 103 V N -0.119 119.888 119.914 0.155 0.000 2.427 103 V HA -0.157 3.964 4.120 0.001 0.000 0.248 103 V C 2.792 178.968 176.094 0.136 0.000 1.051 103 V CA 1.860 64.261 62.300 0.168 0.000 1.048 103 V CB -1.342 30.543 31.823 0.103 0.000 0.666 103 V HN 0.624 nan 8.190 nan 0.000 0.456 104 G N -0.949 107.923 108.800 0.118 0.000 2.418 104 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 104 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 104 G C 1.550 176.536 174.900 0.144 0.000 1.158 104 G CA 0.962 46.127 45.100 0.109 0.000 0.771 104 G HN 0.465 nan 8.290 nan 0.000 0.545 105 F N 0.805 120.765 119.950 0.017 0.000 2.146 105 F HA 0.069 4.596 4.527 0.001 0.000 0.298 105 F C 2.299 178.102 175.800 0.006 0.000 1.096 105 F CA 0.905 58.908 58.000 0.006 0.000 1.275 105 F CB -0.345 38.642 39.000 -0.022 0.000 1.008 105 F HN 0.106 nan 8.300 nan 0.000 0.480 106 L N 0.773 122.015 121.223 0.032 0.000 2.042 106 L HA -0.204 4.136 4.340 0.001 0.000 0.210 106 L C 2.135 178.940 176.870 -0.109 0.000 1.076 106 L CA 1.953 56.751 54.840 -0.070 0.000 0.749 106 L CB -0.989 41.095 42.059 0.042 0.000 0.893 106 L HN 0.220 nan 8.230 nan 0.000 0.432 107 E N -0.689 119.490 120.200 -0.035 0.000 2.077 107 E HA -0.285 4.065 4.350 0.001 0.000 0.193 107 E C 2.070 178.610 176.600 -0.099 0.000 0.989 107 E CA 1.346 57.723 56.400 -0.038 0.000 0.800 107 E CB -0.132 29.574 29.700 0.009 0.000 0.746 107 E HN 0.642 nan 8.360 nan 0.000 0.452 108 E N 0.806 120.921 120.200 -0.143 0.000 2.077 108 E HA -0.205 4.146 4.350 0.001 0.000 0.193 108 E C 2.120 178.548 176.600 -0.287 0.000 0.989 108 E CA 0.792 57.081 56.400 -0.186 0.000 0.800 108 E CB 0.012 29.605 29.700 -0.179 0.000 0.746 108 E HN 0.213 nan 8.360 nan 0.000 0.452 109 L N 0.313 121.285 121.223 -0.418 0.000 2.046 109 L HA -0.168 4.172 4.340 0.001 0.000 0.208 109 L C 2.743 179.460 176.870 -0.256 0.000 1.077 109 L CA 0.842 55.436 54.840 -0.411 0.000 0.747 109 L CB -0.433 41.368 42.059 -0.430 0.000 0.896 109 L HN 0.063 nan 8.230 nan 0.000 0.432 110 R N 0.164 120.550 120.500 -0.190 0.000 2.120 110 R HA -0.179 4.161 4.340 0.001 0.000 0.234 110 R C 2.092 178.326 176.300 -0.111 0.000 1.123 110 R CA 1.215 57.237 56.100 -0.129 0.000 0.975 110 R CB -0.500 29.745 30.300 -0.092 0.000 0.866 110 R HN 0.367 nan 8.270 nan 0.000 0.446 111 E N 0.665 120.797 120.200 -0.113 0.000 2.072 111 E HA -0.077 4.273 4.350 0.001 0.000 0.191 111 E C 1.965 178.503 176.600 -0.103 0.000 0.985 111 E CA 1.174 57.521 56.400 -0.090 0.000 0.801 111 E CB -0.091 29.565 29.700 -0.073 0.000 0.750 111 E HN 0.200 nan 8.360 nan 0.000 0.452 112 M N 0.113 119.624 119.600 -0.149 0.000 2.065 112 M HA -0.203 4.277 4.480 0.001 0.000 0.259 112 M C 2.432 178.653 176.300 -0.131 0.000 1.069 112 M CA 2.138 57.342 55.300 -0.161 0.000 1.110 112 M CB -0.401 32.042 32.600 -0.261 0.000 1.328 112 M HN 0.177 nan 8.290 nan 0.000 0.405 113 E N 0.732 120.849 120.200 -0.137 0.000 2.058 113 E HA -0.263 4.087 4.350 0.001 0.000 0.194 113 E C 2.001 178.555 176.600 -0.076 0.000 0.997 113 E CA 1.626 57.964 56.400 -0.105 0.000 0.801 113 E CB -0.038 29.599 29.700 -0.106 0.000 0.746 113 E HN 0.327 nan 8.360 nan 0.000 0.450 114 K N 0.152 120.509 120.400 -0.072 0.000 2.074 114 K HA -0.192 4.128 4.320 0.001 0.000 0.209 114 K C 1.464 178.036 176.600 -0.047 0.000 1.048 114 K CA 1.703 57.958 56.287 -0.053 0.000 0.926 114 K CB -0.062 32.409 32.500 -0.048 0.000 0.713 114 K HN 0.112 nan 8.250 nan 0.000 0.444 115 N N -0.218 118.450 118.700 -0.053 0.000 2.461 115 N HA -0.000 4.740 4.740 0.001 0.000 0.188 115 N C 0.581 176.066 175.510 -0.042 0.000 1.134 115 N CA 1.074 54.098 53.050 -0.044 0.000 0.878 115 N CB 0.638 39.098 38.487 -0.045 0.000 0.972 115 N HN 0.505 nan 8.380 nan 0.000 0.456 116 G N 1.024 109.796 108.800 -0.048 0.000 2.160 116 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 116 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 116 G C -0.367 174.506 174.900 -0.044 0.000 1.008 116 G CA -0.052 45.023 45.100 -0.042 0.000 0.724 116 G HN 0.416 nan 8.290 nan 0.000 0.514 117 E N 0.902 121.066 120.200 -0.061 0.000 2.200 117 E HA 0.435 4.785 4.350 0.001 0.000 0.283 117 E C 0.366 176.919 176.600 -0.079 0.000 1.015 117 E CA -0.328 56.035 56.400 -0.062 0.000 0.819 117 E CB 0.845 30.502 29.700 -0.072 0.000 1.081 117 E HN 0.151 nan 8.360 nan 0.000 0.397 118 T N 3.440 117.965 114.554 -0.048 0.000 2.902 118 T HA 0.091 4.442 4.350 0.001 0.000 0.301 118 T C 0.371 175.035 174.700 -0.061 0.000 1.012 118 T CA 0.145 62.222 62.100 -0.038 0.000 1.151 118 T CB 0.037 68.904 68.868 -0.000 0.000 0.946 118 T HN 0.292 nan 8.240 nan 0.000 0.542 119 I N 3.368 123.889 120.570 -0.080 0.000 2.297 119 I HA 0.364 4.534 4.170 0.001 0.000 0.291 119 I C 0.517 176.679 176.117 0.075 0.000 1.033 119 I CA 0.047 61.287 61.300 -0.099 0.000 1.253 119 I CB 0.862 38.759 38.000 -0.172 0.000 1.396 119 I HN 0.499 nan 8.210 nan 0.000 0.476 120 S N 6.423 122.261 115.700 0.231 0.000 2.588 120 S HA 0.775 5.246 4.470 0.001 0.000 0.275 120 S C -0.786 173.960 174.600 0.243 0.000 1.130 120 S CA -0.567 57.751 58.200 0.196 0.000 0.855 120 S CB 1.269 64.541 63.200 0.120 0.000 1.116 120 S HN 0.419 nan 8.310 nan 0.000 0.472 121 L N 0.000 121.306 121.223 0.138 0.000 2.949 121 L HA 0.000 4.340 4.340 0.001 0.000 0.249 121 L CA 0.000 54.882 54.840 0.071 0.000 0.813 121 L CB 0.000 42.118 42.059 0.098 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502