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 1dq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N 2.196 122.593 120.400 -0.005 0.000 2.399 2 D HA 0.436 5.077 4.640 0.001 0.000 0.241 2 D C -0.378 175.929 176.300 0.011 0.000 1.133 2 D CA 0.881 54.875 54.000 -0.010 0.000 0.890 2 D CB 0.787 41.556 40.800 -0.052 0.000 1.201 2 D HN 0.229 nan 8.370 nan 0.000 0.432 3 T N 2.895 117.462 114.554 0.022 0.000 2.743 3 T HA 0.398 4.749 4.350 0.001 0.000 0.292 3 T C 0.225 174.952 174.700 0.044 0.000 0.972 3 T CA -0.577 61.549 62.100 0.044 0.000 0.967 3 T CB 0.460 69.355 68.868 0.045 0.000 0.926 3 T HN 0.118 nan 8.240 nan 0.000 0.459 4 I N 3.491 124.100 120.570 0.064 0.000 2.474 4 I HA 0.532 4.703 4.170 0.001 0.000 0.294 4 I C -0.411 175.778 176.117 0.119 0.000 1.005 4 I CA -0.992 60.334 61.300 0.045 0.000 1.113 4 I CB 2.046 39.964 38.000 -0.137 0.000 1.289 4 I HN 0.285 nan 8.210 nan 0.000 0.436 5 V N 4.601 124.577 119.914 0.103 0.000 2.525 5 V HA 0.829 4.949 4.120 0.001 0.000 0.299 5 V C -0.178 175.993 176.094 0.129 0.000 1.034 5 V CA -0.393 61.985 62.300 0.129 0.000 0.863 5 V CB 1.813 33.699 31.823 0.106 0.000 0.999 5 V HN 0.937 nan 8.190 nan 0.000 0.423 6 A N 4.256 127.181 122.820 0.174 0.000 2.572 6 A HA 0.894 5.215 4.320 0.001 0.000 0.295 6 A C -1.450 176.261 177.584 0.212 0.000 1.072 6 A CA -0.572 51.570 52.037 0.175 0.000 0.691 6 A CB 2.253 21.329 19.000 0.128 0.000 1.291 6 A HN 0.609 nan 8.150 nan 0.000 0.404 7 V N 2.645 122.714 119.914 0.258 0.000 2.313 7 V HA 0.352 4.473 4.120 0.001 0.000 0.278 7 V C -0.027 176.164 176.094 0.161 0.000 1.017 7 V CA -0.315 62.123 62.300 0.230 0.000 0.823 7 V CB 0.975 32.980 31.823 0.303 0.000 1.010 7 V HN 0.975 nan 8.190 nan 0.000 0.443 8 E N 5.344 125.600 120.200 0.093 0.000 2.231 8 E HA 0.613 4.963 4.350 0.001 0.000 0.277 8 E C -1.270 175.277 176.600 -0.089 0.000 0.999 8 E CA -0.910 55.507 56.400 0.029 0.000 0.827 8 E CB 1.800 31.537 29.700 0.062 0.000 1.101 8 E HN 0.382 nan 8.360 nan 0.000 0.393 9 L N 3.262 124.388 121.223 -0.162 0.000 2.371 9 L HA 0.224 4.565 4.340 0.001 0.000 0.262 9 L C -0.636 176.201 176.870 -0.055 0.000 1.054 9 L CA -0.271 54.349 54.840 -0.368 0.000 0.924 9 L CB 0.878 42.553 42.059 -0.639 0.000 1.295 9 L HN 0.607 nan 8.230 nan 0.000 0.441 10 D N 0.804 121.162 120.400 -0.071 0.000 2.347 10 D HA 0.137 4.778 4.640 0.001 0.000 0.235 10 D C 1.168 177.516 176.300 0.080 0.000 1.149 10 D CA 0.047 53.997 54.000 -0.083 0.000 0.850 10 D CB 1.436 41.986 40.800 -0.417 0.000 1.061 10 D HN 0.577 nan 8.370 nan 0.000 0.487 11 T N 1.097 115.767 114.554 0.193 0.000 3.057 11 T HA 0.011 4.361 4.350 0.001 0.000 0.254 11 T C 0.637 175.426 174.700 0.149 0.000 1.094 11 T CA 0.199 62.399 62.100 0.166 0.000 1.088 11 T CB -0.039 68.926 68.868 0.163 0.000 0.934 11 T HN 0.344 nan 8.240 nan 0.000 0.497 12 Y N 3.679 124.014 120.300 0.059 0.000 2.326 12 Y HA 0.446 4.996 4.550 0.001 0.000 0.331 12 Y C -2.779 173.169 175.900 0.081 0.000 0.962 12 Y CA -3.045 55.082 58.100 0.045 0.000 1.167 12 Y CB 2.006 40.487 38.460 0.035 0.000 1.148 12 Y HN -0.057 nan 8.280 nan 0.000 0.463 13 P HA 0.126 nan 4.420 nan 0.000 0.274 13 P C -1.309 175.923 177.300 -0.113 0.000 1.291 13 P CA 0.011 63.024 63.100 -0.145 0.000 0.815 13 P CB 0.302 31.862 31.700 -0.233 0.000 0.897 14 N N 1.818 120.567 118.700 0.081 0.000 3.105 14 N HA 0.055 4.796 4.740 0.001 0.000 0.256 14 N C 1.564 177.082 175.510 0.012 0.000 1.174 14 N CA -0.222 52.895 53.050 0.111 0.000 1.030 14 N CB 0.271 38.854 38.487 0.161 0.000 1.305 14 N HN 0.344 nan 8.380 nan 0.000 0.509 15 T N -2.073 112.455 114.554 -0.043 0.000 2.802 15 T HA -0.289 4.061 4.350 0.001 0.000 0.269 15 T C 1.397 176.069 174.700 -0.047 0.000 1.062 15 T CA 1.513 63.568 62.100 -0.074 0.000 1.133 15 T CB -0.169 68.648 68.868 -0.084 0.000 0.852 15 T HN 0.468 nan 8.240 nan 0.000 0.485 16 D N 2.612 123.002 120.400 -0.017 0.000 2.178 16 D HA -0.117 4.524 4.640 0.001 0.000 0.202 16 D C 1.905 178.194 176.300 -0.019 0.000 0.974 16 D CA 1.127 55.120 54.000 -0.012 0.000 0.841 16 D CB -0.473 40.330 40.800 0.005 0.000 0.953 16 D HN 0.764 nan 8.370 nan 0.000 0.478 17 I N -4.509 116.051 120.570 -0.017 0.000 3.884 17 I HA 0.550 4.720 4.170 0.001 0.000 0.330 17 I C 1.241 177.328 176.117 -0.050 0.000 1.451 17 I CA 0.024 61.307 61.300 -0.028 0.000 1.165 17 I CB 0.598 38.588 38.000 -0.016 0.000 1.097 17 I HN 0.106 nan 8.210 nan 0.000 0.404 18 G N 0.825 109.587 108.800 -0.064 0.000 2.254 18 G HA2 -0.238 3.723 3.960 0.001 0.000 0.225 18 G HA3 -0.238 3.723 3.960 0.001 0.000 0.225 18 G C -0.198 174.616 174.900 -0.143 0.000 1.003 18 G CA -0.004 45.041 45.100 -0.091 0.000 0.622 18 G HN 0.471 nan 8.290 nan 0.000 0.507 19 D N 3.331 123.646 120.400 -0.142 0.000 2.488 19 D HA 0.378 5.019 4.640 0.001 0.000 0.238 19 D C -1.292 174.781 176.300 -0.378 0.000 1.138 19 D CA -0.443 53.391 54.000 -0.277 0.000 0.873 19 D CB 1.112 41.865 40.800 -0.078 0.000 1.183 19 D HN 0.304 nan 8.370 nan 0.000 0.458 20 P HA 0.042 nan 4.420 nan 0.000 0.274 20 P C -0.197 176.684 177.300 -0.698 0.000 1.260 20 P CA -0.441 62.252 63.100 -0.677 0.000 0.793 20 P CB 0.528 31.662 31.700 -0.944 0.000 1.048 21 S N -0.156 115.152 115.700 -0.653 0.000 2.967 21 S HA 0.165 4.636 4.470 0.001 0.000 0.254 21 S C -0.201 174.274 174.600 -0.208 0.000 1.089 21 S CA 0.041 58.037 58.200 -0.340 0.000 1.183 21 S CB -1.611 61.514 63.200 -0.125 0.000 0.848 21 S HN 0.469 nan 8.310 nan 0.000 0.477 22 Y N -3.766 116.538 120.300 0.007 0.000 2.702 22 Y HA 0.548 5.098 4.550 0.001 0.000 0.336 22 Y C -3.649 172.361 175.900 0.182 0.000 1.203 22 Y CA -3.295 54.831 58.100 0.043 0.000 1.072 22 Y CB -0.272 38.211 38.460 0.038 0.000 1.327 22 Y HN -0.220 nan 8.280 nan 0.000 0.456 23 P HA 0.181 nan 4.420 nan 0.000 0.267 23 P C -0.824 176.817 177.300 0.568 0.000 1.200 23 P CA 0.828 64.098 63.100 0.284 0.000 0.772 23 P CB 0.237 31.936 31.700 -0.002 0.000 0.855 24 H N 0.933 120.305 119.070 0.502 0.000 3.014 24 H HA 0.506 5.063 4.556 0.001 0.000 0.337 24 H C -0.957 174.576 175.328 0.342 0.000 1.320 24 H CA -1.105 55.230 56.048 0.478 0.000 1.128 24 H CB 0.624 30.579 29.762 0.322 0.000 1.862 24 H HN 0.291 nan 8.280 nan 0.000 0.536 25 I N -0.403 120.304 120.570 0.228 0.000 2.412 25 I HA 0.859 5.029 4.170 0.001 0.000 0.296 25 I C -0.181 176.020 176.117 0.140 0.000 0.987 25 I CA -0.741 60.560 61.300 0.002 0.000 1.180 25 I CB 1.942 39.855 38.000 -0.146 0.000 1.340 25 I HN 0.745 nan 8.210 nan 0.000 0.455 26 G N 5.427 114.291 108.800 0.105 0.000 2.694 26 G HA2 0.723 4.683 3.960 0.001 0.000 0.290 26 G HA3 0.723 4.683 3.960 0.001 0.000 0.290 26 G C -1.473 173.479 174.900 0.087 0.000 1.386 26 G CA -0.846 44.328 45.100 0.125 0.000 0.872 26 G HN 0.631 nan 8.290 nan 0.000 0.475 27 I N 1.432 122.029 120.570 0.045 0.000 2.382 27 I HA 0.255 4.425 4.170 0.001 0.000 0.285 27 I C -1.127 174.982 176.117 -0.013 0.000 1.007 27 I CA -0.710 60.618 61.300 0.046 0.000 1.142 27 I CB 1.839 39.863 38.000 0.041 0.000 1.289 27 I HN 0.203 nan 8.210 nan 0.000 0.453 28 D N 7.697 128.141 120.400 0.073 0.000 2.198 28 D HA 0.413 5.053 4.640 0.001 0.000 0.245 28 D C -0.242 176.125 176.300 0.111 0.000 1.079 28 D CA -0.141 53.904 54.000 0.074 0.000 0.854 28 D CB 2.205 43.147 40.800 0.235 0.000 1.148 28 D HN 0.158 nan 8.370 nan 0.000 0.456 29 I N 2.473 123.072 120.570 0.048 0.000 2.502 29 I HA 0.118 4.289 4.170 0.001 0.000 0.276 29 I C 0.604 176.773 176.117 0.085 0.000 1.057 29 I CA -0.460 60.898 61.300 0.097 0.000 1.163 29 I CB 0.394 38.457 38.000 0.104 0.000 1.288 29 I HN 0.460 nan 8.210 nan 0.000 0.479 30 K N 1.346 121.852 120.400 0.176 0.000 3.341 30 K HA -0.186 4.135 4.320 0.001 0.000 0.305 30 K C 0.252 176.865 176.600 0.021 0.000 1.270 30 K CA 0.959 57.357 56.287 0.186 0.000 0.897 30 K CB -0.945 31.615 32.500 0.101 0.000 1.264 30 K HN 0.595 nan 8.250 nan 0.000 0.468 31 S N -0.833 114.699 115.700 -0.280 0.000 2.537 31 S HA 0.343 4.814 4.470 0.001 0.000 0.271 31 S C 0.193 174.090 174.600 -1.171 0.000 1.148 31 S CA -0.378 57.411 58.200 -0.684 0.000 0.868 31 S CB 2.319 65.333 63.200 -0.309 0.000 1.115 31 S HN 0.070 nan 8.310 nan 0.000 0.461 32 V N 3.698 122.831 119.914 -1.302 0.000 2.970 32 V HA 0.222 4.342 4.120 0.001 0.000 0.260 32 V C 0.966 176.870 176.094 -0.315 0.000 1.100 32 V CA 1.191 63.014 62.300 -0.795 0.000 1.122 32 V CB -0.514 31.069 31.823 -0.399 0.000 0.721 32 V HN 0.724 nan 8.190 nan 0.000 0.483 33 R N 1.568 121.893 120.500 -0.292 0.000 2.429 33 R HA 0.237 4.577 4.340 0.001 0.000 0.302 33 R C 0.478 176.689 176.300 -0.149 0.000 1.268 33 R CA -0.073 55.928 56.100 -0.166 0.000 1.090 33 R CB 0.208 30.423 30.300 -0.143 0.000 1.102 33 R HN 0.351 nan 8.270 nan 0.000 0.522 34 S N 2.821 118.462 115.700 -0.099 0.000 2.599 34 S HA -0.063 4.408 4.470 0.001 0.000 0.303 34 S C 1.162 175.673 174.600 -0.149 0.000 1.267 34 S CA 0.138 58.284 58.200 -0.090 0.000 1.055 34 S CB 0.510 63.703 63.200 -0.011 0.000 0.790 34 S HN 0.470 nan 8.310 nan 0.000 0.500 35 K N 1.292 121.540 120.400 -0.254 0.000 2.487 35 K HA 0.130 4.451 4.320 0.001 0.000 0.192 35 K C 0.261 176.648 176.600 -0.355 0.000 1.027 35 K CA 0.426 56.501 56.287 -0.354 0.000 1.054 35 K CB -0.099 32.029 32.500 -0.620 0.000 0.824 35 K HN 0.446 nan 8.250 nan 0.000 0.510 36 K N 0.590 120.847 120.400 -0.238 0.000 2.583 36 K HA 0.125 4.445 4.320 0.001 0.000 0.260 36 K C -1.506 175.092 176.600 -0.003 0.000 0.931 36 K CA -0.198 56.032 56.287 -0.094 0.000 0.849 36 K CB 1.322 33.791 32.500 -0.051 0.000 1.347 36 K HN 0.045 nan 8.250 nan 0.000 0.425 37 T N 0.013 114.596 114.554 0.048 0.000 2.865 37 T HA 0.952 5.302 4.350 0.001 0.000 0.294 37 T C -1.063 173.729 174.700 0.152 0.000 1.119 37 T CA -0.766 61.403 62.100 0.116 0.000 1.007 37 T CB 1.847 70.765 68.868 0.084 0.000 1.225 37 T HN 0.716 nan 8.240 nan 0.000 0.515 38 A N 0.931 123.886 122.820 0.224 0.000 2.520 38 A HA 0.739 5.059 4.320 0.001 0.000 0.298 38 A C -0.561 177.227 177.584 0.340 0.000 1.051 38 A CA -1.043 51.131 52.037 0.228 0.000 0.690 38 A CB 1.520 20.617 19.000 0.163 0.000 1.281 38 A HN 1.038 nan 8.150 nan 0.000 0.402 39 K N 0.967 121.532 120.400 0.275 0.000 2.451 39 K HA 0.172 4.492 4.320 0.001 0.000 0.280 39 K C -1.086 175.696 176.600 0.304 0.000 1.020 39 K CA 0.255 56.664 56.287 0.203 0.000 1.008 39 K CB 0.357 32.707 32.500 -0.249 0.000 0.917 39 K HN 0.632 nan 8.250 nan 0.000 0.478 40 W N 6.086 127.484 121.300 0.163 0.000 2.424 40 W HA 0.306 4.966 4.660 0.001 0.000 0.318 40 W C -1.037 175.561 176.519 0.132 0.000 1.016 40 W CA -1.205 56.228 57.345 0.147 0.000 1.268 40 W CB 0.681 30.236 29.460 0.159 0.000 1.297 40 W HN 0.503 nan 8.180 nan 0.000 0.428 41 N N 7.006 125.734 118.700 0.047 0.000 2.819 41 N HA -0.010 4.730 4.740 0.001 0.000 0.284 41 N C 0.479 175.752 175.510 -0.395 0.000 1.196 41 N CA 0.143 53.106 53.050 -0.146 0.000 1.114 41 N CB 0.124 38.593 38.487 -0.029 0.000 1.437 41 N HN 0.442 nan 8.380 nan 0.000 0.518 42 M N 1.112 120.206 119.600 -0.844 0.000 2.249 42 M HA -0.024 4.456 4.480 0.001 0.000 0.340 42 M C -0.324 175.663 176.300 -0.521 0.000 1.166 42 M CA 0.730 55.452 55.300 -0.963 0.000 1.115 42 M CB 0.324 32.180 32.600 -1.239 0.000 1.606 42 M HN 0.300 nan 8.290 nan 0.000 0.448 43 Q N 3.887 123.367 119.800 -0.534 0.000 2.363 43 Q HA 0.261 4.601 4.340 0.001 0.000 0.265 43 Q C -0.625 175.240 176.000 -0.225 0.000 1.032 43 Q CA -0.537 54.963 55.803 -0.505 0.000 0.746 43 Q CB 1.204 29.424 28.738 -0.864 0.000 1.237 43 Q HN 0.628 nan 8.270 nan 0.000 0.475 44 N N 1.062 119.678 118.700 -0.140 0.000 2.447 44 N HA -0.018 4.723 4.740 0.001 0.000 0.263 44 N C 0.837 176.333 175.510 -0.024 0.000 1.226 44 N CA 1.857 54.881 53.050 -0.044 0.000 0.906 44 N CB 0.750 39.208 38.487 -0.047 0.000 1.060 44 N HN 0.945 nan 8.380 nan 0.000 0.468 45 G N 2.687 111.508 108.800 0.035 0.000 2.253 45 G HA2 -0.232 3.729 3.960 0.001 0.000 0.251 45 G HA3 -0.232 3.729 3.960 0.001 0.000 0.251 45 G C -0.049 174.880 174.900 0.049 0.000 0.998 45 G CA 0.156 45.279 45.100 0.039 0.000 0.621 45 G HN 0.577 nan 8.290 nan 0.000 0.524 46 K N 0.499 120.927 120.400 0.047 0.000 2.098 46 K HA 0.645 4.965 4.320 0.001 0.000 0.261 46 K C 0.280 176.997 176.600 0.194 0.000 0.987 46 K CA -0.689 55.650 56.287 0.086 0.000 0.916 46 K CB 1.979 34.479 32.500 0.000 0.000 1.039 46 K HN 0.138 nan 8.250 nan 0.000 0.455 47 V N 1.827 121.812 119.914 0.118 0.000 2.406 47 V HA 0.334 4.454 4.120 0.001 0.000 0.272 47 V C 0.823 176.802 176.094 -0.191 0.000 1.043 47 V CA -0.388 61.890 62.300 -0.037 0.000 0.915 47 V CB 0.947 32.746 31.823 -0.041 0.000 0.988 47 V HN 0.861 nan 8.190 nan 0.000 0.466 48 G N 3.399 111.727 108.800 -0.787 0.000 2.552 48 G HA2 0.690 4.651 3.960 0.001 0.000 0.324 48 G HA3 0.690 4.651 3.960 0.001 0.000 0.324 48 G C -0.668 173.564 174.900 -1.114 0.000 1.217 48 G CA -0.459 43.920 45.100 -1.202 0.000 0.989 48 G HN 0.564 nan 8.290 nan 0.000 0.490 49 T N -0.164 113.992 114.554 -0.663 0.000 2.886 49 T HA 0.651 5.001 4.350 0.001 0.000 0.292 49 T C -0.374 174.076 174.700 -0.417 0.000 1.012 49 T CA -0.135 61.676 62.100 -0.482 0.000 0.982 49 T CB 1.697 70.339 68.868 -0.376 0.000 1.018 49 T HN 0.922 nan 8.240 nan 0.000 0.451 50 A N 3.157 125.611 122.820 -0.611 0.000 2.318 50 A HA 0.710 5.031 4.320 0.001 0.000 0.317 50 A C -0.730 176.492 177.584 -0.603 0.000 1.159 50 A CA -0.752 50.913 52.037 -0.619 0.000 0.799 50 A CB 0.653 19.093 19.000 -0.933 0.000 1.194 50 A HN 0.913 nan 8.150 nan 0.000 0.479 51 H N 2.193 121.158 119.070 -0.176 0.000 2.489 51 H HA 0.540 5.096 4.556 0.001 0.000 0.343 51 H C -1.111 174.189 175.328 -0.046 0.000 1.086 51 H CA -0.246 55.749 56.048 -0.089 0.000 1.198 51 H CB 1.712 31.435 29.762 -0.064 0.000 1.490 51 H HN 0.524 nan 8.280 nan 0.000 0.504 52 I N 5.100 125.732 120.570 0.103 0.000 2.466 52 I HA 0.320 4.490 4.170 0.001 0.000 0.289 52 I C 0.076 176.244 176.117 0.084 0.000 1.026 52 I CA -0.642 60.727 61.300 0.115 0.000 1.078 52 I CB 1.862 39.949 38.000 0.145 0.000 1.249 52 I HN 0.423 nan 8.210 nan 0.000 0.429 53 I N 3.297 123.879 120.570 0.019 0.000 2.785 53 I HA 0.718 4.888 4.170 0.001 0.000 0.302 53 I C -1.696 174.314 176.117 -0.178 0.000 1.069 53 I CA -1.020 60.215 61.300 -0.110 0.000 1.045 53 I CB 2.532 40.480 38.000 -0.087 0.000 1.236 53 I HN 0.620 nan 8.210 nan 0.000 0.429 54 Y N 3.614 123.587 120.300 -0.546 0.000 2.521 54 Y HA 0.495 5.046 4.550 0.001 0.000 0.328 54 Y C -2.057 173.618 175.900 -0.375 0.000 1.151 54 Y CA -0.739 57.058 58.100 -0.505 0.000 1.054 54 Y CB 1.819 39.781 38.460 -0.830 0.000 1.338 54 Y HN 0.949 nan 8.280 nan 0.000 0.453 55 N N 0.553 118.649 118.700 -1.007 0.000 2.264 55 N HA 0.354 5.095 4.740 0.001 0.000 0.288 55 N C -0.428 174.553 175.510 -0.882 0.000 1.094 55 N CA -0.301 52.328 53.050 -0.703 0.000 0.817 55 N CB 1.972 40.249 38.487 -0.350 0.000 1.604 55 N HN 0.469 nan 8.380 nan 0.000 0.473 56 S N 0.074 115.508 115.700 -0.442 0.000 2.507 56 S HA -0.095 4.376 4.470 0.001 0.000 0.235 56 S C 1.238 175.743 174.600 -0.158 0.000 0.988 56 S CA 0.731 58.808 58.200 -0.206 0.000 0.944 56 S CB -0.452 62.758 63.200 0.015 0.000 0.762 56 S HN 0.392 nan 8.310 nan 0.000 0.526 57 V N 2.412 122.216 119.914 -0.183 0.000 2.273 57 V HA -0.079 4.042 4.120 0.001 0.000 0.242 57 V C 2.316 178.330 176.094 -0.133 0.000 1.035 57 V CA 1.926 64.151 62.300 -0.125 0.000 1.013 57 V CB -0.710 31.045 31.823 -0.113 0.000 0.652 57 V HN 0.403 nan 8.190 nan 0.000 0.452 58 D N -0.175 120.114 120.400 -0.185 0.000 2.183 58 D HA -0.054 4.586 4.640 0.001 0.000 0.203 58 D C 1.007 177.217 176.300 -0.150 0.000 0.969 58 D CA 0.433 54.339 54.000 -0.157 0.000 0.842 58 D CB -0.266 40.434 40.800 -0.165 0.000 0.957 58 D HN 0.438 nan 8.370 nan 0.000 0.484 59 K N -0.106 120.151 120.400 -0.239 0.000 3.148 59 K HA -0.241 4.079 4.320 0.001 0.000 0.267 59 K C 0.079 176.698 176.600 0.032 0.000 0.996 59 K CA 0.272 56.505 56.287 -0.089 0.000 0.737 59 K CB -1.225 31.285 32.500 0.017 0.000 1.308 59 K HN 0.131 nan 8.250 nan 0.000 0.470 60 R N 1.329 121.816 120.500 -0.021 0.000 2.483 60 R HA 0.308 4.649 4.340 0.001 0.000 0.303 60 R C -1.318 175.113 176.300 0.219 0.000 0.987 60 R CA -0.894 55.252 56.100 0.076 0.000 0.881 60 R CB 0.902 31.197 30.300 -0.009 0.000 1.177 60 R HN 0.139 nan 8.270 nan 0.000 0.451 61 L N 3.473 124.891 121.223 0.325 0.000 2.260 61 L HA 0.452 4.793 4.340 0.001 0.000 0.289 61 L C -1.142 175.858 176.870 0.216 0.000 1.057 61 L CA 0.493 55.525 54.840 0.320 0.000 0.811 61 L CB 1.449 43.691 42.059 0.305 0.000 1.184 61 L HN 0.547 nan 8.230 nan 0.000 0.429 62 S N 3.615 119.404 115.700 0.148 0.000 2.566 62 S HA 0.974 5.445 4.470 0.001 0.000 0.298 62 S C -0.753 173.912 174.600 0.108 0.000 1.083 62 S CA -0.434 57.835 58.200 0.114 0.000 0.978 62 S CB 1.859 65.096 63.200 0.063 0.000 1.073 62 S HN 0.921 nan 8.310 nan 0.000 0.491 63 A N 1.343 124.220 122.820 0.094 0.000 2.486 63 A HA 0.792 5.113 4.320 0.001 0.000 0.300 63 A C -1.471 176.140 177.584 0.045 0.000 1.048 63 A CA -0.643 51.439 52.037 0.076 0.000 0.696 63 A CB 1.289 20.338 19.000 0.082 0.000 1.278 63 A HN 0.618 nan 8.150 nan 0.000 0.405 64 V N 2.067 122.008 119.914 0.045 0.000 2.531 64 V HA 0.570 4.691 4.120 0.001 0.000 0.301 64 V C -0.545 175.560 176.094 0.019 0.000 1.034 64 V CA -0.559 61.767 62.300 0.044 0.000 0.865 64 V CB 1.606 33.467 31.823 0.063 0.000 0.995 64 V HN 0.735 nan 8.190 nan 0.000 0.424 65 V N 3.951 123.844 119.914 -0.035 0.000 2.555 65 V HA 0.873 4.994 4.120 0.001 0.000 0.302 65 V C 0.016 176.112 176.094 0.003 0.000 1.038 65 V CA -0.256 61.983 62.300 -0.101 0.000 0.887 65 V CB 2.012 33.645 31.823 -0.318 0.000 0.991 65 V HN 1.065 nan 8.190 nan 0.000 0.434 66 S N 3.248 118.913 115.700 -0.058 0.000 2.638 66 S HA 0.853 5.324 4.470 0.001 0.000 0.274 66 S C -1.642 172.851 174.600 -0.179 0.000 1.157 66 S CA -0.819 57.383 58.200 0.003 0.000 0.826 66 S CB 1.837 65.073 63.200 0.060 0.000 1.139 66 S HN 0.426 nan 8.310 nan 0.000 0.474 67 Y N -0.182 120.173 120.300 0.091 0.000 2.545 67 Y HA 0.623 5.173 4.550 0.001 0.000 0.348 67 Y C -2.678 173.239 175.900 0.029 0.000 1.002 67 Y CA -2.099 56.027 58.100 0.043 0.000 1.039 67 Y CB 1.643 40.141 38.460 0.064 0.000 1.271 67 Y HN 0.485 nan 8.280 nan 0.000 0.467 68 P HA 0.135 nan 4.420 nan 0.000 0.268 68 P C -0.650 176.710 177.300 0.099 0.000 1.205 68 P CA 0.496 63.658 63.100 0.103 0.000 0.771 68 P CB 0.254 31.999 31.700 0.074 0.000 0.858 69 N N -1.097 117.645 118.700 0.071 0.000 2.800 69 N HA -0.175 4.566 4.740 0.001 0.000 0.250 69 N C -0.256 175.290 175.510 0.060 0.000 1.078 69 N CA 0.540 53.621 53.050 0.053 0.000 0.804 69 N CB -1.239 37.269 38.487 0.035 0.000 1.135 69 N HN 0.553 nan 8.380 nan 0.000 0.565 70 A N -0.203 122.673 122.820 0.093 0.000 2.479 70 A HA 0.591 4.911 4.320 0.001 0.000 0.296 70 A C -0.965 176.684 177.584 0.109 0.000 1.121 70 A CA -0.686 51.412 52.037 0.102 0.000 0.743 70 A CB 1.341 20.428 19.000 0.146 0.000 1.323 70 A HN 0.088 nan 8.150 nan 0.000 0.415 71 D N 1.449 121.908 120.400 0.098 0.000 2.339 71 D HA 0.405 5.046 4.640 0.001 0.000 0.245 71 D C 0.543 176.924 176.300 0.135 0.000 1.115 71 D CA 0.492 54.547 54.000 0.092 0.000 0.917 71 D CB 1.340 42.182 40.800 0.070 0.000 1.192 71 D HN 0.590 nan 8.370 nan 0.000 0.428 72 S N -0.358 115.411 115.700 0.116 0.000 2.713 72 S HA 0.719 5.189 4.470 0.001 0.000 0.283 72 S C -0.321 174.360 174.600 0.136 0.000 1.161 72 S CA -0.984 57.297 58.200 0.135 0.000 0.999 72 S CB 1.795 65.051 63.200 0.093 0.000 1.039 72 S HN 0.529 nan 8.310 nan 0.000 0.548 73 A N 0.570 123.480 122.820 0.150 0.000 2.330 73 A HA 0.773 5.094 4.320 0.001 0.000 0.327 73 A C -0.111 177.521 177.584 0.079 0.000 1.155 73 A CA -0.682 51.438 52.037 0.139 0.000 0.803 73 A CB 1.430 20.560 19.000 0.217 0.000 1.208 73 A HN 0.855 nan 8.150 nan 0.000 0.477 74 T N 0.521 115.120 114.554 0.075 0.000 2.900 74 T HA 0.632 4.983 4.350 0.001 0.000 0.295 74 T C -1.700 173.043 174.700 0.072 0.000 1.044 74 T CA -0.378 61.758 62.100 0.059 0.000 0.995 74 T CB 1.335 70.233 68.868 0.049 0.000 1.072 74 T HN 1.522 nan 8.240 nan 0.000 0.473 75 V N 3.427 123.386 119.914 0.075 0.000 2.752 75 V HA 0.731 4.852 4.120 0.001 0.000 0.302 75 V C -1.074 175.088 176.094 0.113 0.000 1.133 75 V CA -0.328 62.029 62.300 0.096 0.000 0.919 75 V CB 2.303 34.186 31.823 0.100 0.000 1.026 75 V HN 1.025 nan 8.190 nan 0.000 0.429 76 S N 5.529 121.308 115.700 0.131 0.000 2.600 76 S HA 0.845 5.316 4.470 0.001 0.000 0.300 76 S C -1.681 173.072 174.600 0.255 0.000 1.087 76 S CA -0.530 57.765 58.200 0.158 0.000 0.965 76 S CB 1.983 65.246 63.200 0.106 0.000 1.089 76 S HN 0.878 nan 8.310 nan 0.000 0.496 77 Y N 1.141 121.491 120.300 0.085 0.000 2.358 77 Y HA 0.253 4.804 4.550 0.001 0.000 0.324 77 Y C -1.564 174.394 175.900 0.098 0.000 1.123 77 Y CA -0.912 57.239 58.100 0.085 0.000 1.067 77 Y CB 1.092 39.607 38.460 0.092 0.000 1.230 77 Y HN 0.624 nan 8.280 nan 0.000 0.429 78 D N 5.536 125.672 120.400 -0.440 0.000 2.358 78 D HA 0.324 4.965 4.640 0.001 0.000 0.258 78 D C -0.910 175.098 176.300 -0.486 0.000 1.223 78 D CA 0.714 54.512 54.000 -0.336 0.000 0.886 78 D CB 1.672 42.318 40.800 -0.256 0.000 1.120 78 D HN 0.339 nan 8.370 nan 0.000 0.482 79 V N 2.662 122.505 119.914 -0.119 0.000 2.924 79 V HA 0.126 4.247 4.120 0.001 0.000 0.300 79 V C -1.665 174.530 176.094 0.167 0.000 1.227 79 V CA -0.872 61.432 62.300 0.006 0.000 0.954 79 V CB 2.619 34.533 31.823 0.151 0.000 1.055 79 V HN 0.324 nan 8.190 nan 0.000 0.429 80 D N 5.244 125.724 120.400 0.133 0.000 2.428 80 D HA 0.325 4.966 4.640 0.001 0.000 0.221 80 D C 1.140 177.530 176.300 0.150 0.000 1.123 80 D CA -0.145 53.966 54.000 0.185 0.000 0.869 80 D CB 1.296 42.162 40.800 0.109 0.000 1.032 80 D HN 0.602 nan 8.370 nan 0.000 0.506 81 L N 2.397 123.713 121.223 0.154 0.000 2.353 81 L HA -0.120 4.221 4.340 0.001 0.000 0.220 81 L C 1.276 178.191 176.870 0.075 0.000 1.133 81 L CA 0.617 55.484 54.840 0.045 0.000 0.798 81 L CB -0.014 41.964 42.059 -0.135 0.000 0.922 81 L HN 0.296 nan 8.230 nan 0.000 0.445 82 D N -0.071 120.393 120.400 0.106 0.000 2.224 82 D HA -0.114 4.527 4.640 0.001 0.000 0.205 82 D C 1.584 177.851 176.300 -0.054 0.000 0.965 82 D CA 0.859 54.865 54.000 0.011 0.000 0.852 82 D CB -0.111 40.693 40.800 0.006 0.000 0.947 82 D HN 0.296 nan 8.370 nan 0.000 0.494 83 N N -0.334 118.364 118.700 -0.002 0.000 2.336 83 N HA 0.008 4.749 4.740 0.001 0.000 0.189 83 N C 1.364 176.879 175.510 0.008 0.000 1.113 83 N CA 0.113 53.156 53.050 -0.011 0.000 0.858 83 N CB 1.116 39.608 38.487 0.009 0.000 0.970 83 N HN 0.098 nan 8.380 nan 0.000 0.471 84 V N -0.279 119.650 119.914 0.024 0.000 2.996 84 V HA 0.260 4.381 4.120 0.001 0.000 0.235 84 V C 0.767 176.881 176.094 0.032 0.000 1.205 84 V CA 0.336 62.659 62.300 0.038 0.000 1.225 84 V CB 0.527 32.389 31.823 0.064 0.000 0.995 84 V HN -0.009 nan 8.190 nan 0.000 0.484 85 L N 2.104 123.345 121.223 0.031 0.000 2.344 85 L HA 0.454 4.795 4.340 0.001 0.000 0.272 85 L C -2.050 174.839 176.870 0.031 0.000 1.035 85 L CA -1.678 53.184 54.840 0.037 0.000 0.807 85 L CB 1.235 43.320 42.059 0.043 0.000 1.237 85 L HN 0.140 nan 8.230 nan 0.000 0.442 86 P HA 0.035 nan 4.420 nan 0.000 0.277 86 P C 0.155 177.518 177.300 0.105 0.000 1.276 86 P CA -0.357 62.782 63.100 0.066 0.000 0.788 86 P CB 0.822 32.580 31.700 0.096 0.000 1.114 87 E N -0.700 119.591 120.200 0.152 0.000 2.077 87 E HA -0.128 4.223 4.350 0.001 0.000 0.193 87 E C -0.249 176.401 176.600 0.084 0.000 0.989 87 E CA 0.929 57.446 56.400 0.195 0.000 0.800 87 E CB -0.004 29.887 29.700 0.317 0.000 0.746 87 E HN 0.380 nan 8.360 nan 0.000 0.452 88 W N 0.744 122.164 121.300 0.200 0.000 2.429 88 W HA 0.368 5.028 4.660 0.001 0.000 0.314 88 W C -0.361 176.209 176.519 0.084 0.000 1.062 88 W CA -0.875 56.555 57.345 0.141 0.000 1.211 88 W CB 1.466 30.959 29.460 0.055 0.000 1.305 88 W HN -0.164 nan 8.180 nan 0.000 0.476 89 V N 0.530 120.619 119.914 0.291 0.000 3.119 89 V HA 0.706 4.827 4.120 0.001 0.000 0.311 89 V C -0.767 175.395 176.094 0.113 0.000 1.259 89 V CA -1.799 60.590 62.300 0.148 0.000 1.067 89 V CB 2.226 34.085 31.823 0.060 0.000 1.123 89 V HN 0.512 nan 8.190 nan 0.000 0.463 90 R N 0.188 120.695 120.500 0.012 0.000 2.628 90 R HA 0.769 5.110 4.340 0.001 0.000 0.288 90 R C -1.069 175.112 176.300 -0.197 0.000 0.980 90 R CA -0.532 55.545 56.100 -0.037 0.000 0.891 90 R CB 2.285 32.565 30.300 -0.032 0.000 1.188 90 R HN 0.977 nan 8.270 nan 0.000 0.450 91 V N -0.515 119.257 119.914 -0.236 0.000 2.834 91 V HA 1.020 5.140 4.120 0.001 0.000 0.313 91 V C 0.209 176.104 176.094 -0.332 0.000 1.060 91 V CA -0.354 61.686 62.300 -0.433 0.000 0.989 91 V CB 1.615 33.159 31.823 -0.465 0.000 1.041 91 V HN 0.901 nan 8.190 nan 0.000 0.459 92 G N 1.586 109.937 108.800 -0.747 0.000 2.550 92 G HA2 0.599 4.560 3.960 0.001 0.000 0.293 92 G HA3 0.599 4.560 3.960 0.001 0.000 0.293 92 G C -1.963 172.494 174.900 -0.739 0.000 1.402 92 G CA -1.020 43.715 45.100 -0.608 0.000 0.784 92 G HN 0.865 nan 8.290 nan 0.000 0.482 93 L N 0.416 121.342 121.223 -0.495 0.000 2.362 93 L HA 0.810 5.150 4.340 0.001 0.000 0.271 93 L C 0.008 176.833 176.870 -0.075 0.000 1.002 93 L CA -0.851 53.740 54.840 -0.415 0.000 0.818 93 L CB 2.250 43.823 42.059 -0.810 0.000 1.298 93 L HN 0.592 nan 8.230 nan 0.000 0.420 94 S N 1.298 116.965 115.700 -0.054 0.000 2.588 94 S HA 0.961 5.431 4.470 0.001 0.000 0.275 94 S C -1.441 173.081 174.600 -0.130 0.000 1.130 94 S CA -0.178 57.965 58.200 -0.095 0.000 0.855 94 S CB 2.064 65.135 63.200 -0.215 0.000 1.116 94 S HN 0.810 nan 8.310 nan 0.000 0.472 95 A N 1.563 124.312 122.820 -0.118 0.000 2.612 95 A HA 0.892 5.213 4.320 0.001 0.000 0.293 95 A C -0.839 176.705 177.584 -0.068 0.000 1.075 95 A CA -0.285 51.702 52.037 -0.082 0.000 0.680 95 A CB 1.206 20.165 19.000 -0.068 0.000 1.279 95 A HN 1.727 nan 8.150 nan 0.000 0.411 96 S N -0.653 115.025 115.700 -0.037 0.000 2.588 96 S HA 0.919 5.389 4.470 0.001 0.000 0.269 96 S C -0.539 174.058 174.600 -0.004 0.000 1.157 96 S CA 0.073 58.255 58.200 -0.030 0.000 0.824 96 S CB 1.453 64.630 63.200 -0.037 0.000 1.126 96 S HN 2.245 nan 8.310 nan 0.000 0.464 97 T N -1.935 112.614 114.554 -0.010 0.000 2.883 97 T HA 0.914 5.264 4.350 0.001 0.000 0.296 97 T C 0.308 174.994 174.700 -0.023 0.000 1.117 97 T CA -0.225 61.875 62.100 -0.000 0.000 1.006 97 T CB 1.288 70.159 68.868 0.006 0.000 1.191 97 T HN 1.365 nan 8.240 nan 0.000 0.508 98 G N 0.005 108.783 108.800 -0.036 0.000 3.366 98 G HA2 0.466 4.426 3.960 0.001 0.000 0.179 98 G HA3 0.466 4.426 3.960 0.001 0.000 0.179 98 G C 0.633 175.466 174.900 -0.110 0.000 1.143 98 G CA -0.710 44.348 45.100 -0.071 0.000 0.810 98 G HN 0.704 nan 8.290 nan 0.000 0.697 99 L N -0.336 120.773 121.223 -0.190 0.000 2.046 99 L HA 0.101 4.442 4.340 0.001 0.000 0.208 99 L C 0.754 177.383 176.870 -0.401 0.000 1.077 99 L CA 0.867 55.509 54.840 -0.330 0.000 0.747 99 L CB -0.404 41.366 42.059 -0.482 0.000 0.896 99 L HN 0.233 nan 8.230 nan 0.000 0.432 100 Y N 0.868 121.090 120.300 -0.129 0.000 2.335 100 Y HA 0.307 4.858 4.550 0.001 0.000 0.323 100 Y C 0.476 176.349 175.900 -0.045 0.000 1.224 100 Y CA -0.779 57.277 58.100 -0.073 0.000 1.241 100 Y CB 0.902 39.301 38.460 -0.102 0.000 1.235 100 Y HN -0.038 nan 8.280 nan 0.000 0.492 101 K N 1.117 121.609 120.400 0.154 0.000 2.399 101 K HA 0.730 5.050 4.320 0.001 0.000 0.260 101 K C -1.522 175.139 176.600 0.102 0.000 1.049 101 K CA -0.941 55.401 56.287 0.092 0.000 0.890 101 K CB 2.777 35.304 32.500 0.045 0.000 1.430 101 K HN 0.859 nan 8.250 nan 0.000 0.459 102 E N -0.861 119.386 120.200 0.078 0.000 2.392 102 E HA 0.205 4.556 4.350 0.001 0.000 0.281 102 E C -1.295 175.347 176.600 0.070 0.000 1.088 102 E CA -0.959 55.491 56.400 0.084 0.000 0.850 102 E CB 0.897 30.660 29.700 0.106 0.000 1.267 102 E HN 0.669 nan 8.360 nan 0.000 0.438 103 T N -0.497 114.103 114.554 0.077 0.000 2.909 103 T HA 0.441 4.791 4.350 0.001 0.000 0.289 103 T C -0.195 174.558 174.700 0.088 0.000 1.005 103 T CA -0.716 61.424 62.100 0.068 0.000 1.084 103 T CB 0.317 69.227 68.868 0.069 0.000 0.975 103 T HN 0.514 nan 8.240 nan 0.000 0.509 104 N N 1.129 119.866 118.700 0.062 0.000 2.844 104 N HA 0.273 5.013 4.740 0.001 0.000 0.268 104 N C -1.110 174.429 175.510 0.048 0.000 1.574 104 N CA -0.547 52.542 53.050 0.066 0.000 0.838 104 N CB 1.039 39.537 38.487 0.017 0.000 1.177 104 N HN 0.592 nan 8.380 nan 0.000 0.495 105 T N 1.559 116.172 114.554 0.097 0.000 2.749 105 T HA 0.296 4.646 4.350 0.001 0.000 0.295 105 T C 0.228 175.001 174.700 0.121 0.000 0.936 105 T CA -0.197 61.948 62.100 0.075 0.000 1.060 105 T CB 0.877 69.799 68.868 0.089 0.000 0.904 105 T HN 0.137 nan 8.240 nan 0.000 0.500 106 I N 4.946 125.534 120.570 0.030 0.000 2.312 106 I HA 0.197 4.368 4.170 0.001 0.000 0.290 106 I C 0.559 176.771 176.117 0.159 0.000 1.008 106 I CA -0.575 60.778 61.300 0.089 0.000 1.226 106 I CB 1.194 39.127 38.000 -0.111 0.000 1.371 106 I HN 0.547 nan 8.210 nan 0.000 0.468 107 L N 4.668 126.050 121.223 0.265 0.000 2.307 107 L HA 0.071 4.411 4.340 0.001 0.000 0.211 107 L C 0.935 178.073 176.870 0.447 0.000 1.099 107 L CA 0.761 55.783 54.840 0.304 0.000 0.816 107 L CB -0.309 41.867 42.059 0.195 0.000 0.952 107 L HN 0.788 nan 8.230 nan 0.000 0.455 108 S N -3.027 112.971 115.700 0.496 0.000 2.588 108 S HA 0.560 5.031 4.470 0.001 0.000 0.269 108 S C -2.093 172.917 174.600 0.684 0.000 1.157 108 S CA -0.783 57.730 58.200 0.522 0.000 0.824 108 S CB 1.683 65.068 63.200 0.309 0.000 1.126 108 S HN 0.087 nan 8.310 nan 0.000 0.464 109 W N 2.381 123.950 121.300 0.447 0.000 3.651 109 W HA 0.624 5.285 4.660 0.001 0.000 0.322 109 W C -1.349 175.405 176.519 0.392 0.000 1.132 109 W CA -0.342 57.290 57.345 0.479 0.000 1.277 109 W CB 1.296 31.119 29.460 0.605 0.000 1.249 109 W HN 1.204 nan 8.180 nan 0.000 0.448 110 S N 4.307 120.185 115.700 0.297 0.000 2.566 110 S HA 0.911 5.382 4.470 0.001 0.000 0.298 110 S C -1.431 172.972 174.600 -0.328 0.000 1.083 110 S CA -0.645 57.462 58.200 -0.155 0.000 0.978 110 S CB 2.866 66.045 63.200 -0.035 0.000 1.073 110 S HN 0.660 nan 8.310 nan 0.000 0.491 111 F N 0.312 119.674 119.950 -0.980 0.000 2.615 111 F HA 0.619 5.147 4.527 0.001 0.000 0.312 111 F C -1.419 174.039 175.800 -0.571 0.000 1.119 111 F CA -0.018 57.473 58.000 -0.847 0.000 0.979 111 F CB 1.915 40.055 39.000 -1.434 0.000 1.266 111 F HN 0.742 nan 8.300 nan 0.000 0.444 112 T N 3.506 117.448 114.554 -1.021 0.000 2.921 112 T HA 0.552 4.903 4.350 0.001 0.000 0.297 112 T C -1.436 172.782 174.700 -0.804 0.000 1.013 112 T CA -0.782 60.958 62.100 -0.599 0.000 0.990 112 T CB 1.640 70.368 68.868 -0.234 0.000 1.023 112 T HN 0.568 nan 8.240 nan 0.000 0.447 113 S N 2.444 117.890 115.700 -0.424 0.000 2.594 113 S HA 0.636 5.107 4.470 0.001 0.000 0.296 113 S C -1.233 173.348 174.600 -0.031 0.000 1.124 113 S CA -0.771 57.340 58.200 -0.149 0.000 1.011 113 S CB 0.492 63.748 63.200 0.093 0.000 1.016 113 S HN 0.576 nan 8.310 nan 0.000 0.485 114 K N 3.508 123.902 120.400 -0.009 0.000 2.371 114 K HA 0.602 4.922 4.320 0.001 0.000 0.251 114 K C -1.427 175.157 176.600 -0.027 0.000 0.934 114 K CA -0.665 55.608 56.287 -0.022 0.000 0.798 114 K CB 1.957 34.429 32.500 -0.048 0.000 1.204 114 K HN 0.501 nan 8.250 nan 0.000 0.427 115 L N 3.373 124.563 121.223 -0.055 0.000 2.377 115 L HA 0.405 4.746 4.340 0.001 0.000 0.270 115 L C -0.827 175.985 176.870 -0.097 0.000 0.991 115 L CA -0.685 54.092 54.840 -0.106 0.000 0.851 115 L CB 1.537 43.487 42.059 -0.181 0.000 1.218 115 L HN 0.396 nan 8.230 nan 0.000 0.420 116 K N 2.169 122.512 120.400 -0.096 0.000 2.213 116 K HA 0.507 4.827 4.320 0.001 0.000 0.270 116 K C -0.361 176.177 176.600 -0.102 0.000 1.002 116 K CA -0.410 55.825 56.287 -0.086 0.000 0.868 116 K CB 2.108 34.561 32.500 -0.078 0.000 1.093 116 K HN 0.423 nan 8.250 nan 0.000 0.454 117 S N 1.114 116.758 115.700 -0.093 0.000 2.669 117 S HA 0.056 4.526 4.470 0.001 0.000 0.270 117 S C 1.268 175.821 174.600 -0.079 0.000 1.225 117 S CA -0.883 57.260 58.200 -0.095 0.000 0.991 117 S CB 0.608 63.760 63.200 -0.080 0.000 0.987 117 S HN 0.794 nan 8.310 nan 0.000 0.552 118 N N -0.000 118.657 118.700 -0.072 0.000 2.515 118 N HA -0.048 4.692 4.740 0.001 0.000 0.185 118 N C -0.092 175.387 175.510 -0.051 0.000 1.109 118 N CA 0.057 53.072 53.050 -0.060 0.000 0.903 118 N CB 0.026 38.483 38.487 -0.049 0.000 0.969 118 N HN 0.180 nan 8.380 nan 0.000 0.450 119 S N 0.803 116.476 115.700 -0.045 0.000 2.585 119 S HA 0.011 4.482 4.470 0.001 0.000 0.273 119 S C 0.349 174.927 174.600 -0.036 0.000 1.339 119 S CA -0.402 57.781 58.200 -0.028 0.000 1.028 119 S CB 1.490 64.682 63.200 -0.013 0.000 0.906 119 S HN 0.242 nan 8.310 nan 0.000 0.528 120 T N 1.881 116.426 114.554 -0.016 0.000 2.817 120 T HA 0.102 4.453 4.350 0.001 0.000 0.295 120 T C -0.143 174.590 174.700 0.056 0.000 0.958 120 T CA 0.302 62.383 62.100 -0.033 0.000 1.157 120 T CB -0.662 68.239 68.868 0.054 0.000 0.898 120 T HN 0.746 nan 8.240 nan 0.000 0.536 121 H N 1.413 120.469 119.070 -0.023 0.000 2.677 121 H HA -0.129 4.428 4.556 0.001 0.000 0.321 121 H C -0.095 175.220 175.328 -0.021 0.000 1.171 121 H CA 0.714 56.749 56.048 -0.022 0.000 1.139 121 H CB -1.224 28.527 29.762 -0.018 0.000 1.515 121 H HN 0.541 nan 8.280 nan 0.000 0.423 122 E N 0.818 121.036 120.200 0.030 0.000 3.170 122 E HA 0.244 4.595 4.350 0.001 0.000 0.212 122 E C -0.567 176.028 176.600 -0.009 0.000 1.143 122 E CA -0.299 56.110 56.400 0.015 0.000 1.139 122 E CB 0.680 30.378 29.700 -0.002 0.000 1.346 122 E HN 0.336 nan 8.360 nan 0.000 0.432 123 T N 1.506 116.061 114.554 0.001 0.000 2.799 123 T HA 0.439 4.790 4.350 0.001 0.000 0.286 123 T C -0.184 174.517 174.700 0.003 0.000 0.973 123 T CA -0.800 61.293 62.100 -0.012 0.000 1.035 123 T CB 0.676 69.537 68.868 -0.012 0.000 0.932 123 T HN 0.118 nan 8.240 nan 0.000 0.469 124 N N 1.500 120.198 118.700 -0.002 0.000 2.399 124 N HA 0.753 5.494 4.740 0.001 0.000 0.295 124 N C -0.894 174.633 175.510 0.029 0.000 1.048 124 N CA -0.467 52.600 53.050 0.029 0.000 0.886 124 N CB 1.690 40.202 38.487 0.041 0.000 1.185 124 N HN 0.859 nan 8.380 nan 0.000 0.487 125 A N 1.067 123.920 122.820 0.055 0.000 2.572 125 A HA 0.753 5.074 4.320 0.001 0.000 0.295 125 A C -1.918 175.728 177.584 0.102 0.000 1.072 125 A CA -0.506 51.564 52.037 0.054 0.000 0.691 125 A CB 1.222 20.233 19.000 0.018 0.000 1.291 125 A HN 0.518 nan 8.150 nan 0.000 0.404 126 L N 1.168 122.459 121.223 0.114 0.000 2.436 126 L HA 0.846 5.187 4.340 0.001 0.000 0.268 126 L C -1.195 175.748 176.870 0.121 0.000 0.974 126 L CA -0.078 54.866 54.840 0.173 0.000 0.826 126 L CB 1.984 44.211 42.059 0.280 0.000 1.291 126 L HN 0.974 nan 8.230 nan 0.000 0.406 127 H N 4.292 123.352 119.070 -0.017 0.000 2.966 127 H HA 0.671 5.227 4.556 0.001 0.000 0.347 127 H C -1.879 173.373 175.328 -0.127 0.000 1.048 127 H CA -0.625 55.329 56.048 -0.156 0.000 1.295 127 H CB 1.200 30.874 29.762 -0.147 0.000 1.744 127 H HN 0.515 nan 8.280 nan 0.000 0.513 128 F N 3.232 122.646 119.950 -0.894 0.000 2.563 128 F HA 0.651 5.179 4.527 0.001 0.000 0.316 128 F C -1.395 173.811 175.800 -0.991 0.000 1.076 128 F CA -1.378 56.056 58.000 -0.943 0.000 0.921 128 F CB 1.864 40.200 39.000 -1.106 0.000 1.209 128 F HN 0.539 nan 8.300 nan 0.000 0.462 129 M N 4.085 123.350 119.600 -0.559 0.000 2.183 129 M HA 0.525 5.005 4.480 0.001 0.000 0.277 129 M C -2.498 173.599 176.300 -0.339 0.000 0.995 129 M CA -0.313 54.782 55.300 -0.340 0.000 0.969 129 M CB 1.354 33.838 32.600 -0.194 0.000 1.659 129 M HN 0.709 nan 8.290 nan 0.000 0.462 130 F N 4.154 124.077 119.950 -0.045 0.000 2.375 130 F HA 0.435 4.963 4.527 0.001 0.000 0.361 130 F C 0.885 176.559 175.800 -0.209 0.000 1.117 130 F CA -0.441 57.407 58.000 -0.252 0.000 1.037 130 F CB 0.971 39.661 39.000 -0.518 0.000 1.192 130 F HN 0.611 nan 8.300 nan 0.000 0.452 131 N N 1.703 120.395 118.700 -0.014 0.000 2.250 131 N HA 0.003 4.744 4.740 0.001 0.000 0.190 131 N C -0.357 175.167 175.510 0.022 0.000 1.116 131 N CA 0.270 53.346 53.050 0.045 0.000 0.881 131 N CB 0.718 39.233 38.487 0.048 0.000 1.006 131 N HN 0.597 nan 8.380 nan 0.000 0.491 132 Q N 0.050 119.801 119.800 -0.081 0.000 2.263 132 Q HA 0.335 4.676 4.340 0.001 0.000 0.262 132 Q C -1.915 174.038 176.000 -0.078 0.000 0.984 132 Q CA -0.381 55.425 55.803 0.004 0.000 0.813 132 Q CB 0.784 29.547 28.738 0.042 0.000 1.299 132 Q HN -0.130 nan 8.270 nan 0.000 0.428 133 F N 1.837 121.875 119.950 0.145 0.000 2.420 133 F HA 0.601 5.129 4.527 0.001 0.000 0.342 133 F C 0.623 176.470 175.800 0.079 0.000 1.113 133 F CA -0.323 57.742 58.000 0.108 0.000 1.059 133 F CB 1.875 40.902 39.000 0.044 0.000 1.128 133 F HN 0.610 nan 8.300 nan 0.000 0.475 134 S N 1.730 117.565 115.700 0.224 0.000 2.722 134 S HA 0.425 4.896 4.470 0.001 0.000 0.292 134 S C 0.747 175.419 174.600 0.119 0.000 1.135 134 S CA -0.995 57.290 58.200 0.142 0.000 1.003 134 S CB 1.692 64.951 63.200 0.099 0.000 1.067 134 S HN 0.668 nan 8.310 nan 0.000 0.546 135 K N -0.151 120.296 120.400 0.079 0.000 2.209 135 K HA -0.063 4.258 4.320 0.001 0.000 0.204 135 K C -0.139 176.486 176.600 0.041 0.000 1.048 135 K CA 1.464 57.783 56.287 0.053 0.000 0.940 135 K CB -0.165 32.358 32.500 0.037 0.000 0.729 135 K HN 0.625 nan 8.250 nan 0.000 0.451 136 D N 0.743 121.169 120.400 0.043 0.000 2.502 136 D HA 0.026 4.666 4.640 0.001 0.000 0.301 136 D C -1.245 175.075 176.300 0.033 0.000 1.202 136 D CA -0.371 53.644 54.000 0.025 0.000 0.878 136 D CB 0.514 41.321 40.800 0.011 0.000 1.062 136 D HN -0.209 nan 8.370 nan 0.000 0.499 137 Q N 2.129 121.961 119.800 0.052 0.000 2.452 137 Q HA 0.167 4.508 4.340 0.001 0.000 0.230 137 Q C 0.838 176.846 176.000 0.014 0.000 1.180 137 Q CA 0.159 56.008 55.803 0.076 0.000 0.914 137 Q CB 0.545 29.360 28.738 0.128 0.000 1.408 137 Q HN 0.245 nan 8.270 nan 0.000 0.520 138 K N 1.348 121.726 120.400 -0.037 0.000 2.283 138 K HA -0.100 4.221 4.320 0.001 0.000 0.202 138 K C 0.253 176.684 176.600 -0.283 0.000 1.048 138 K CA 1.173 57.367 56.287 -0.154 0.000 0.948 138 K CB 0.368 32.763 32.500 -0.175 0.000 0.742 138 K HN 0.605 nan 8.250 nan 0.000 0.458 139 D N 0.333 120.646 120.400 -0.144 0.000 2.325 139 D HA 0.019 4.659 4.640 0.001 0.000 0.234 139 D C 0.129 176.380 176.300 -0.082 0.000 1.122 139 D CA 0.158 54.036 54.000 -0.202 0.000 0.850 139 D CB -0.061 40.702 40.800 -0.063 0.000 0.921 139 D HN 0.047 nan 8.370 nan 0.000 0.513 140 L N 0.255 121.476 121.223 -0.002 0.000 2.381 140 L HA 0.480 4.821 4.340 0.001 0.000 0.268 140 L C -0.487 176.426 176.870 0.073 0.000 0.997 140 L CA -1.080 53.794 54.840 0.057 0.000 0.818 140 L CB 2.670 44.757 42.059 0.046 0.000 1.310 140 L HN -0.186 nan 8.230 nan 0.000 0.416 141 I N 3.934 124.558 120.570 0.090 0.000 2.330 141 I HA 0.332 4.503 4.170 0.001 0.000 0.289 141 I C -0.513 175.628 176.117 0.039 0.000 1.001 141 I CA -0.354 60.991 61.300 0.075 0.000 1.193 141 I CB 1.304 39.337 38.000 0.056 0.000 1.345 141 I HN 0.303 nan 8.210 nan 0.000 0.461 142 L N 7.190 128.423 121.223 0.017 0.000 2.295 142 L HA 0.476 4.817 4.340 0.001 0.000 0.285 142 L C -0.292 176.571 176.870 -0.011 0.000 1.035 142 L CA -0.449 54.386 54.840 -0.008 0.000 0.806 142 L CB 1.259 43.304 42.059 -0.022 0.000 1.214 142 L HN 0.585 nan 8.230 nan 0.000 0.426 143 Q N 1.338 121.125 119.800 -0.020 0.000 2.413 143 Q HA 0.650 4.991 4.340 0.001 0.000 0.276 143 Q C 0.451 176.426 176.000 -0.041 0.000 1.099 143 Q CA -0.215 55.572 55.803 -0.027 0.000 0.814 143 Q CB 2.518 31.242 28.738 -0.024 0.000 1.379 143 Q HN 0.795 nan 8.270 nan 0.000 0.436 144 G N 1.751 110.525 108.800 -0.042 0.000 2.561 144 G HA2 -0.309 3.651 3.960 0.001 0.000 0.289 144 G HA3 -0.309 3.651 3.960 0.001 0.000 0.289 144 G C -0.106 174.768 174.900 -0.043 0.000 1.169 144 G CA 0.414 45.486 45.100 -0.046 0.000 0.980 144 G HN 0.730 nan 8.290 nan 0.000 0.550 145 D N 2.027 122.399 120.400 -0.047 0.000 2.340 145 D HA 0.478 5.119 4.640 0.001 0.000 0.217 145 D C 1.330 177.600 176.300 -0.050 0.000 1.081 145 D CA 0.798 54.773 54.000 -0.043 0.000 0.842 145 D CB 0.063 40.839 40.800 -0.040 0.000 0.934 145 D HN 0.838 nan 8.370 nan 0.000 0.511 146 A N 1.087 123.871 122.820 -0.061 0.000 2.477 146 A HA 0.446 4.767 4.320 0.001 0.000 0.246 146 A C 0.764 178.306 177.584 -0.070 0.000 1.078 146 A CA 0.172 52.161 52.037 -0.079 0.000 0.770 146 A CB 0.100 19.044 19.000 -0.093 0.000 1.011 146 A HN 0.159 nan 8.150 nan 0.000 0.494 147 T N -0.731 113.774 114.554 -0.082 0.000 2.883 147 T HA 0.770 5.121 4.350 0.001 0.000 0.301 147 T C -0.291 174.357 174.700 -0.087 0.000 1.158 147 T CA -0.138 61.924 62.100 -0.064 0.000 1.007 147 T CB 1.461 70.305 68.868 -0.039 0.000 1.186 147 T HN 1.039 nan 8.240 nan 0.000 0.499 148 T N -1.871 112.653 114.554 -0.050 0.000 2.940 148 T HA 0.772 5.123 4.350 0.001 0.000 0.288 148 T C 1.241 175.960 174.700 0.031 0.000 1.045 148 T CA -0.160 61.927 62.100 -0.023 0.000 1.018 148 T CB 1.105 70.003 68.868 0.049 0.000 1.151 148 T HN 2.042 nan 8.240 nan 0.000 0.529 149 G N 0.487 109.338 108.800 0.084 0.000 2.284 149 G HA2 -0.263 3.698 3.960 0.001 0.000 0.230 149 G HA3 -0.263 3.698 3.960 0.001 0.000 0.230 149 G C 0.395 175.336 174.900 0.069 0.000 1.021 149 G CA 0.018 45.170 45.100 0.086 0.000 0.619 149 G HN 1.057 nan 8.290 nan 0.000 0.510 150 T N 2.476 117.057 114.554 0.046 0.000 2.759 150 T HA 0.415 4.765 4.350 0.001 0.000 0.273 150 T C 0.654 175.388 174.700 0.056 0.000 0.938 150 T CA 1.051 63.175 62.100 0.039 0.000 1.197 150 T CB 0.249 69.129 68.868 0.021 0.000 0.887 150 T HN 0.441 nan 8.240 nan 0.000 0.540 151 D N 2.504 122.941 120.400 0.062 0.000 3.041 151 D HA -0.178 4.462 4.640 0.001 0.000 0.220 151 D C 1.180 177.540 176.300 0.100 0.000 1.157 151 D CA 1.708 55.750 54.000 0.071 0.000 0.876 151 D CB -1.276 39.562 40.800 0.064 0.000 1.107 151 D HN 1.101 nan 8.370 nan 0.000 0.422 152 G N -0.601 108.270 108.800 0.119 0.000 2.160 152 G HA2 -0.331 3.630 3.960 0.001 0.000 0.251 152 G HA3 -0.331 3.630 3.960 0.001 0.000 0.251 152 G C 0.183 175.245 174.900 0.271 0.000 1.008 152 G CA 0.513 45.718 45.100 0.176 0.000 0.724 152 G HN 0.442 nan 8.290 nan 0.000 0.514 153 N N -0.878 117.938 118.700 0.193 0.000 2.457 153 N HA 0.693 5.434 4.740 0.001 0.000 0.290 153 N C -0.615 174.845 175.510 -0.083 0.000 1.232 153 N CA -0.783 52.357 53.050 0.150 0.000 0.852 153 N CB 1.635 40.174 38.487 0.086 0.000 1.313 153 N HN 0.280 nan 8.380 nan 0.000 0.522 154 L N 1.146 122.135 121.223 -0.390 0.000 2.272 154 L HA 0.387 4.727 4.340 0.001 0.000 0.289 154 L C -0.533 176.171 176.870 -0.276 0.000 1.032 154 L CA -0.193 54.300 54.840 -0.578 0.000 0.810 154 L CB 0.472 41.881 42.059 -1.083 0.000 1.205 154 L HN 0.308 nan 8.230 nan 0.000 0.422 155 E N 6.180 126.272 120.200 -0.180 0.000 2.073 155 E HA 0.186 4.536 4.350 0.001 0.000 0.269 155 E C 0.832 177.364 176.600 -0.114 0.000 0.917 155 E CA -0.194 56.144 56.400 -0.104 0.000 0.757 155 E CB 1.550 31.215 29.700 -0.057 0.000 1.111 155 E HN 0.774 nan 8.360 nan 0.000 0.410 156 L N 1.338 122.492 121.223 -0.116 0.000 2.093 156 L HA -0.102 4.239 4.340 0.001 0.000 0.208 156 L C 1.283 178.106 176.870 -0.078 0.000 1.085 156 L CA 1.226 55.996 54.840 -0.116 0.000 0.755 156 L CB -0.210 41.772 42.059 -0.128 0.000 0.904 156 L HN 0.382 nan 8.230 nan 0.000 0.435 157 T N -2.827 111.695 114.554 -0.053 0.000 2.940 157 T HA 0.376 4.727 4.350 0.001 0.000 0.288 157 T C -0.095 174.588 174.700 -0.028 0.000 1.033 157 T CA -0.903 61.175 62.100 -0.037 0.000 1.033 157 T CB 2.111 70.966 68.868 -0.023 0.000 1.079 157 T HN -0.028 nan 8.240 nan 0.000 0.496 158 R N 0.662 121.147 120.500 -0.025 0.000 2.538 158 R HA 0.407 4.748 4.340 0.001 0.000 0.282 158 R C -1.119 175.176 176.300 -0.009 0.000 1.009 158 R CA 0.049 56.137 56.100 -0.019 0.000 1.063 158 R CB -0.118 30.171 30.300 -0.019 0.000 0.945 158 R HN 0.542 nan 8.270 nan 0.000 0.414 159 V N 4.339 124.249 119.914 -0.006 0.000 2.638 159 V HA 0.214 4.335 4.120 0.001 0.000 0.306 159 V C -0.039 176.056 176.094 0.001 0.000 1.052 159 V CA -0.745 61.556 62.300 0.002 0.000 0.885 159 V CB 2.001 33.828 31.823 0.007 0.000 0.999 159 V HN 1.051 nan 8.190 nan 0.000 0.424 160 S N 3.241 118.943 115.700 0.004 0.000 2.626 160 S HA 0.185 4.656 4.470 0.001 0.000 0.257 160 S C 1.353 175.957 174.600 0.006 0.000 1.288 160 S CA 0.187 58.389 58.200 0.003 0.000 0.980 160 S CB 0.938 64.140 63.200 0.003 0.000 0.975 160 S HN 0.652 nan 8.310 nan 0.000 0.577 161 S N 2.058 117.762 115.700 0.006 0.000 2.370 161 S HA -0.154 4.317 4.470 0.001 0.000 0.226 161 S C 1.888 176.494 174.600 0.011 0.000 1.033 161 S CA 1.356 59.561 58.200 0.008 0.000 1.011 161 S CB -0.863 62.341 63.200 0.007 0.000 0.852 161 S HN 0.900 nan 8.310 nan 0.000 0.457 162 N N 0.953 119.659 118.700 0.010 0.000 2.571 162 N HA 0.026 4.767 4.740 0.001 0.000 0.189 162 N C 1.106 176.625 175.510 0.015 0.000 1.154 162 N CA 0.939 53.996 53.050 0.012 0.000 0.907 162 N CB -0.039 38.454 38.487 0.011 0.000 0.977 162 N HN 0.511 nan 8.380 nan 0.000 0.449 163 G N -0.425 108.385 108.800 0.016 0.000 2.176 163 G HA2 -0.249 3.712 3.960 0.001 0.000 0.232 163 G HA3 -0.249 3.712 3.960 0.001 0.000 0.232 163 G C -0.212 174.701 174.900 0.022 0.000 0.986 163 G CA 0.068 45.181 45.100 0.020 0.000 0.643 163 G HN 0.413 nan 8.290 nan 0.000 0.522 164 S N 3.078 118.789 115.700 0.018 0.000 2.499 164 S HA 0.534 5.004 4.470 0.001 0.000 0.275 164 S C -1.763 172.847 174.600 0.018 0.000 1.257 164 S CA -0.682 57.529 58.200 0.019 0.000 1.050 164 S CB 1.590 64.799 63.200 0.015 0.000 0.937 164 S HN 0.354 nan 8.310 nan 0.000 0.490 165 P HA 0.124 nan 4.420 nan 0.000 0.276 165 P C -0.831 176.478 177.300 0.015 0.000 1.235 165 P CA -0.502 62.611 63.100 0.023 0.000 0.772 165 P CB 0.613 32.335 31.700 0.036 0.000 0.871 166 Q N 1.496 121.299 119.800 0.005 0.000 2.221 166 Q HA 0.496 4.837 4.340 0.001 0.000 0.242 166 Q C 0.806 176.801 176.000 -0.008 0.000 0.940 166 Q CA -0.313 55.488 55.803 -0.004 0.000 0.896 166 Q CB 1.409 30.141 28.738 -0.010 0.000 1.226 166 Q HN 0.544 nan 8.270 nan 0.000 0.463 167 G N -0.557 108.231 108.800 -0.020 0.000 2.531 167 G HA2 0.332 4.293 3.960 0.001 0.000 0.313 167 G HA3 0.332 4.293 3.960 0.001 0.000 0.313 167 G C -0.284 174.595 174.900 -0.036 0.000 1.238 167 G CA -0.534 44.548 45.100 -0.030 0.000 0.994 167 G HN 0.618 nan 8.290 nan 0.000 0.493 168 S N -1.708 113.966 115.700 -0.044 0.000 3.533 168 S HA -0.180 4.290 4.470 0.001 0.000 0.347 168 S C 0.530 175.107 174.600 -0.037 0.000 1.101 168 S CA 1.059 59.233 58.200 -0.043 0.000 1.009 168 S CB -1.462 61.711 63.200 -0.046 0.000 0.916 168 S HN 0.993 nan 8.310 nan 0.000 0.496 169 S N -0.415 115.265 115.700 -0.033 0.000 2.593 169 S HA 0.830 5.301 4.470 0.001 0.000 0.297 169 S C -0.566 174.010 174.600 -0.040 0.000 1.112 169 S CA -0.195 57.985 58.200 -0.034 0.000 1.043 169 S CB 2.021 65.204 63.200 -0.028 0.000 1.054 169 S HN 0.804 nan 8.310 nan 0.000 0.516 170 V N 2.639 122.524 119.914 -0.048 0.000 2.852 170 V HA 0.823 4.943 4.120 0.001 0.000 0.300 170 V C -0.359 175.694 176.094 -0.068 0.000 1.205 170 V CA 0.362 62.625 62.300 -0.062 0.000 0.940 170 V CB 1.434 33.215 31.823 -0.069 0.000 1.047 170 V HN 1.125 nan 8.190 nan 0.000 0.429 171 G N 5.798 114.551 108.800 -0.079 0.000 2.706 171 G HA2 0.800 4.761 3.960 0.001 0.000 0.297 171 G HA3 0.800 4.761 3.960 0.001 0.000 0.297 171 G C -1.660 173.185 174.900 -0.090 0.000 1.403 171 G CA -0.897 44.156 45.100 -0.079 0.000 0.954 171 G HN 0.793 nan 8.290 nan 0.000 0.500 172 R N -0.328 120.129 120.500 -0.071 0.000 2.771 172 R HA 0.799 5.140 4.340 0.001 0.000 0.274 172 R C -1.064 175.217 176.300 -0.030 0.000 0.987 172 R CA -1.006 55.072 56.100 -0.037 0.000 0.908 172 R CB 2.655 32.964 30.300 0.015 0.000 1.213 172 R HN 0.763 nan 8.270 nan 0.000 0.468 173 A N 2.471 125.266 122.820 -0.041 0.000 2.335 173 A HA 0.655 4.975 4.320 0.001 0.000 0.304 173 A C -1.300 176.317 177.584 0.055 0.000 1.118 173 A CA -0.622 51.400 52.037 -0.026 0.000 0.757 173 A CB 0.834 19.768 19.000 -0.111 0.000 1.188 173 A HN 0.412 nan 8.150 nan 0.000 0.460 174 L N 2.018 123.309 121.223 0.114 0.000 2.362 174 L HA 0.555 4.896 4.340 0.001 0.000 0.271 174 L C -0.205 176.785 176.870 0.199 0.000 1.002 174 L CA -0.383 54.542 54.840 0.142 0.000 0.818 174 L CB 1.414 43.497 42.059 0.040 0.000 1.298 174 L HN 0.693 nan 8.230 nan 0.000 0.420 175 F N 1.111 121.078 119.950 0.028 0.000 2.518 175 F HA 0.019 4.546 4.527 0.001 0.000 0.359 175 F C 1.102 176.878 175.800 -0.040 0.000 1.118 175 F CA 0.182 58.081 58.000 -0.168 0.000 1.287 175 F CB 0.471 39.152 39.000 -0.531 0.000 1.132 175 F HN 0.507 nan 8.300 nan 0.000 0.587 176 Y N 4.433 124.226 120.300 -0.846 0.000 2.097 176 Y HA 0.004 4.555 4.550 0.001 0.000 0.282 176 Y C 1.241 176.876 175.900 -0.441 0.000 1.152 176 Y CA 1.529 59.275 58.100 -0.590 0.000 1.136 176 Y CB -0.667 37.431 38.460 -0.602 0.000 0.975 176 Y HN 0.564 nan 8.280 nan 0.000 0.498 177 A N 1.236 123.745 122.820 -0.517 0.000 2.409 177 A HA 0.365 4.686 4.320 0.001 0.000 0.262 177 A C -2.439 175.199 177.584 0.090 0.000 1.113 177 A CA -1.357 50.607 52.037 -0.122 0.000 0.790 177 A CB -0.438 18.636 19.000 0.123 0.000 1.046 177 A HN 0.198 nan 8.150 nan 0.000 0.496 178 P HA 0.275 nan 4.420 nan 0.000 0.269 178 P C -0.702 176.870 177.300 0.455 0.000 1.209 178 P CA -0.059 63.169 63.100 0.212 0.000 0.776 178 P CB 0.777 32.547 31.700 0.116 0.000 0.876 179 V N 2.571 122.743 119.914 0.430 0.000 2.547 179 V HA 0.231 4.352 4.120 0.001 0.000 0.299 179 V C 0.131 176.384 176.094 0.264 0.000 1.040 179 V CA -0.500 62.036 62.300 0.394 0.000 0.913 179 V CB 1.180 33.181 31.823 0.297 0.000 0.992 179 V HN 0.571 nan 8.190 nan 0.000 0.449 180 H N 4.269 123.239 119.070 -0.166 0.000 2.690 180 H HA 0.395 4.951 4.556 0.001 0.000 0.289 180 H C 0.812 175.977 175.328 -0.271 0.000 1.089 180 H CA -0.611 54.995 56.048 -0.736 0.000 1.299 180 H CB 1.076 30.206 29.762 -1.055 0.000 1.405 180 H HN 0.759 nan 8.280 nan 0.000 0.463 181 I N 1.581 122.105 120.570 -0.078 0.000 3.860 181 I HA 0.277 4.448 4.170 0.001 0.000 0.319 181 I C -0.198 175.947 176.117 0.046 0.000 1.279 181 I CA -0.245 61.076 61.300 0.035 0.000 1.220 181 I CB 0.336 38.420 38.000 0.140 0.000 1.027 181 I HN 0.325 nan 8.210 nan 0.000 0.428 182 W N 1.562 122.663 121.300 -0.331 0.000 3.217 182 W HA 0.601 5.262 4.660 0.000 0.000 0.323 182 W C -1.135 175.101 176.519 -0.471 0.000 1.216 182 W CA -0.511 56.674 57.345 -0.267 0.000 1.194 182 W CB 1.550 30.951 29.460 -0.098 0.000 1.397 182 W HN -0.108 nan 8.180 nan 0.000 0.537 183 E N 0.646 119.968 120.200 -1.464 0.000 2.393 183 E HA 0.340 4.690 4.350 0.001 0.000 0.265 183 E C 0.755 176.090 176.600 -2.107 0.000 0.941 183 E CA -0.003 55.608 56.400 -1.314 0.000 0.801 183 E CB 2.223 31.467 29.700 -0.759 0.000 1.313 183 E HN 0.384 nan 8.360 nan 0.000 0.435 184 S N -0.497 114.421 115.700 -1.303 0.000 2.406 184 S HA -0.112 4.359 4.470 0.001 0.000 0.228 184 S C 1.474 175.872 174.600 -0.336 0.000 1.020 184 S CA 1.256 59.074 58.200 -0.637 0.000 0.965 184 S CB -0.141 62.987 63.200 -0.119 0.000 0.798 184 S HN 0.393 nan 8.310 nan 0.000 0.488 185 S N 1.147 116.656 115.700 -0.319 0.000 2.556 185 S HA 0.622 5.092 4.470 0.001 0.000 0.216 185 S C 0.663 175.143 174.600 -0.201 0.000 0.970 185 S CA -0.099 57.988 58.200 -0.188 0.000 0.912 185 S CB -0.251 62.874 63.200 -0.126 0.000 0.790 185 S HN 0.726 nan 8.310 nan 0.000 0.504 186 A N 1.392 124.025 122.820 -0.312 0.000 2.524 186 A HA 0.466 4.787 4.320 0.001 0.000 0.250 186 A C 1.062 178.556 177.584 -0.150 0.000 1.078 186 A CA -0.189 51.695 52.037 -0.254 0.000 0.761 186 A CB 0.342 19.126 19.000 -0.359 0.000 1.012 186 A HN 0.510 nan 8.150 nan 0.000 0.500 187 V N 3.209 123.057 119.914 -0.109 0.000 3.125 187 V HA 0.284 4.404 4.120 0.001 0.000 0.249 187 V C 0.435 176.489 176.094 -0.067 0.000 1.113 187 V CA 1.577 63.833 62.300 -0.073 0.000 1.106 187 V CB 0.246 32.029 31.823 -0.067 0.000 0.768 187 V HN 1.012 nan 8.190 nan 0.000 0.468 188 V N 0.539 120.406 119.914 -0.079 0.000 2.752 188 V HA 0.848 4.969 4.120 0.001 0.000 0.302 188 V C -0.779 175.274 176.094 -0.068 0.000 1.133 188 V CA 0.120 62.377 62.300 -0.072 0.000 0.919 188 V CB 1.474 33.249 31.823 -0.080 0.000 1.026 188 V HN 0.470 nan 8.190 nan 0.000 0.429 189 A N 4.939 127.738 122.820 -0.035 0.000 2.342 189 A HA 1.037 5.358 4.320 0.001 0.000 0.323 189 A C -0.203 177.405 177.584 0.040 0.000 1.125 189 A CA 0.111 52.158 52.037 0.016 0.000 0.785 189 A CB 1.866 20.917 19.000 0.085 0.000 1.221 189 A HN 1.926 nan 8.150 nan 0.000 0.463 190 S N 0.318 116.060 115.700 0.071 0.000 2.596 190 S HA 0.901 5.372 4.470 0.001 0.000 0.270 190 S C -0.865 173.836 174.600 0.168 0.000 1.155 190 S CA -0.613 57.615 58.200 0.046 0.000 0.827 190 S CB 1.364 64.516 63.200 -0.081 0.000 1.130 190 S HN 1.931 nan 8.310 nan 0.000 0.467 191 F N -1.162 118.818 119.950 0.049 0.000 2.678 191 F HA 0.868 5.395 4.527 0.001 0.000 0.308 191 F C -1.447 174.306 175.800 -0.079 0.000 1.118 191 F CA -0.819 57.125 58.000 -0.093 0.000 0.959 191 F CB 1.201 40.215 39.000 0.022 0.000 1.305 191 F HN 0.940 nan 8.300 nan 0.000 0.443 192 E N 2.280 122.495 120.200 0.025 0.000 2.308 192 E HA 0.824 5.174 4.350 0.001 0.000 0.275 192 E C -2.015 174.597 176.600 0.020 0.000 0.890 192 E CA -1.352 55.062 56.400 0.023 0.000 0.754 192 E CB 2.258 31.925 29.700 -0.055 0.000 1.207 192 E HN 1.160 nan 8.360 nan 0.000 0.426 193 A N 2.210 125.094 122.820 0.107 0.000 2.386 193 A HA 0.792 5.113 4.320 0.001 0.000 0.311 193 A C -0.826 176.815 177.584 0.095 0.000 1.068 193 A CA -0.634 51.455 52.037 0.087 0.000 0.743 193 A CB 2.225 21.121 19.000 -0.173 0.000 1.258 193 A HN 0.536 nan 8.150 nan 0.000 0.429 194 T N 1.703 116.374 114.554 0.195 0.000 2.916 194 T HA 0.712 5.063 4.350 0.001 0.000 0.298 194 T C -1.221 173.691 174.700 0.353 0.000 1.031 194 T CA -0.165 62.003 62.100 0.112 0.000 0.993 194 T CB 0.887 69.792 68.868 0.061 0.000 1.045 194 T HN 1.130 nan 8.240 nan 0.000 0.454 195 F N -0.438 119.558 119.950 0.077 0.000 2.615 195 F HA 0.707 5.235 4.527 0.001 0.000 0.312 195 F C -0.306 175.570 175.800 0.127 0.000 1.119 195 F CA -1.107 56.996 58.000 0.171 0.000 0.979 195 F CB 0.833 39.917 39.000 0.140 0.000 1.266 195 F HN 0.533 nan 8.300 nan 0.000 0.444 196 T N 1.188 115.902 114.554 0.265 0.000 2.867 196 T HA 0.820 5.170 4.350 0.001 0.000 0.282 196 T C -0.884 173.971 174.700 0.258 0.000 1.000 196 T CA -0.499 61.631 62.100 0.050 0.000 1.042 196 T CB 1.438 70.294 68.868 -0.020 0.000 0.973 196 T HN 0.934 nan 8.240 nan 0.000 0.465 197 F N 0.952 120.989 119.950 0.146 0.000 2.626 197 F HA 0.829 5.356 4.527 0.001 0.000 0.311 197 F C -1.790 174.106 175.800 0.161 0.000 1.088 197 F CA -1.922 56.192 58.000 0.189 0.000 0.949 197 F CB 1.492 40.651 39.000 0.264 0.000 1.322 197 F HN 0.600 nan 8.300 nan 0.000 0.461 198 L N 3.602 125.021 121.223 0.326 0.000 2.406 198 L HA 0.615 4.955 4.340 0.001 0.000 0.270 198 L C -1.513 175.544 176.870 0.311 0.000 0.982 198 L CA -0.768 54.219 54.840 0.246 0.000 0.843 198 L CB 1.239 43.385 42.059 0.145 0.000 1.225 198 L HN 0.706 nan 8.230 nan 0.000 0.412 199 I N 5.247 126.046 120.570 0.382 0.000 2.312 199 I HA 0.421 4.591 4.170 0.001 0.000 0.290 199 I C -0.176 176.053 176.117 0.187 0.000 1.008 199 I CA -0.391 61.084 61.300 0.292 0.000 1.226 199 I CB 1.070 39.280 38.000 0.350 0.000 1.371 199 I HN 0.527 nan 8.210 nan 0.000 0.468 200 K N 4.792 125.271 120.400 0.132 0.000 2.443 200 K HA 0.658 4.979 4.320 0.001 0.000 0.252 200 K C -1.371 175.273 176.600 0.073 0.000 0.933 200 K CA -0.374 55.966 56.287 0.088 0.000 0.792 200 K CB 2.156 34.701 32.500 0.076 0.000 1.185 200 K HN 0.547 nan 8.250 nan 0.000 0.425 201 S N 3.157 118.891 115.700 0.057 0.000 2.533 201 S HA 0.457 4.927 4.470 0.001 0.000 0.271 201 S C -2.280 172.344 174.600 0.041 0.000 1.143 201 S CA -1.171 57.063 58.200 0.056 0.000 0.891 201 S CB 1.503 64.747 63.200 0.073 0.000 1.105 201 S HN 0.593 nan 8.310 nan 0.000 0.468 202 P HA 0.180 nan 4.420 nan 0.000 0.236 202 P C -0.438 176.884 177.300 0.037 0.000 1.177 202 P CA 0.277 63.397 63.100 0.032 0.000 0.773 202 P CB -0.067 31.652 31.700 0.033 0.000 0.878 203 D N -0.218 120.218 120.400 0.059 0.000 2.329 203 D HA 0.136 4.776 4.640 0.001 0.000 0.246 203 D C 1.147 177.454 176.300 0.012 0.000 1.111 203 D CA -0.177 53.871 54.000 0.080 0.000 0.941 203 D CB 1.043 41.947 40.800 0.174 0.000 1.169 203 D HN -0.127 nan 8.370 nan 0.000 0.441 204 S N -0.416 115.253 115.700 -0.051 0.000 2.501 204 S HA -0.024 4.446 4.470 0.001 0.000 0.220 204 S C 0.377 174.714 174.600 -0.439 0.000 0.997 204 S CA 0.268 58.318 58.200 -0.250 0.000 0.919 204 S CB 0.056 63.055 63.200 -0.336 0.000 0.778 204 S HN 0.379 nan 8.310 nan 0.000 0.523 205 H N 1.594 120.658 119.070 -0.011 0.000 2.348 205 H HA 0.301 4.858 4.556 0.001 0.000 0.232 205 H C -2.832 172.517 175.328 0.035 0.000 1.419 205 H CA -2.065 53.939 56.048 -0.073 0.000 1.416 205 H CB 0.178 29.782 29.762 -0.262 0.000 1.510 205 H HN 0.274 nan 8.280 nan 0.000 0.507 206 P HA 0.251 nan 4.420 nan 0.000 0.269 206 P C -0.435 177.015 177.300 0.250 0.000 1.215 206 P CA -0.184 63.023 63.100 0.179 0.000 0.780 206 P CB 1.538 33.302 31.700 0.106 0.000 0.898 207 A N 1.578 124.523 122.820 0.207 0.000 2.465 207 A HA 0.513 4.834 4.320 0.001 0.000 0.292 207 A C -0.244 177.406 177.584 0.109 0.000 1.041 207 A CA -0.390 51.751 52.037 0.175 0.000 0.718 207 A CB 1.174 20.192 19.000 0.029 0.000 1.266 207 A HN 0.527 nan 8.150 nan 0.000 0.403 208 D N 0.768 121.231 120.400 0.105 0.000 2.001 208 D HA 0.355 4.996 4.640 0.001 0.000 0.348 208 D C 0.613 176.985 176.300 0.121 0.000 1.074 208 D CA 1.225 55.296 54.000 0.118 0.000 0.928 208 D CB 1.614 42.454 40.800 0.066 0.000 1.823 208 D HN 1.349 nan 8.370 nan 0.000 0.540 209 G N 0.768 109.620 108.800 0.088 0.000 2.361 209 G HA2 0.274 4.235 3.960 0.001 0.000 0.305 209 G HA3 0.274 4.235 3.960 0.001 0.000 0.305 209 G C -1.895 173.013 174.900 0.013 0.000 1.367 209 G CA -0.831 44.313 45.100 0.075 0.000 0.951 209 G HN 0.010 nan 8.290 nan 0.000 0.615 210 I N 0.267 120.818 120.570 -0.031 0.000 2.646 210 I HA 0.750 4.921 4.170 0.001 0.000 0.299 210 I C 0.267 176.341 176.117 -0.072 0.000 1.036 210 I CA -1.043 60.209 61.300 -0.081 0.000 1.074 210 I CB 2.212 40.138 38.000 -0.124 0.000 1.258 210 I HN 1.028 nan 8.210 nan 0.000 0.430 211 A N 4.608 127.384 122.820 -0.072 0.000 2.455 211 A HA 0.651 4.971 4.320 0.001 0.000 0.300 211 A C -1.405 176.204 177.584 0.041 0.000 1.040 211 A CA -0.394 51.649 52.037 0.010 0.000 0.697 211 A CB 1.295 20.296 19.000 0.002 0.000 1.265 211 A HN 0.560 nan 8.150 nan 0.000 0.407 212 F N 3.874 123.817 119.950 -0.011 0.000 2.404 212 F HA 0.738 5.265 4.527 0.001 0.000 0.345 212 F C -0.728 175.158 175.800 0.143 0.000 1.110 212 F CA -1.225 56.748 58.000 -0.044 0.000 1.130 212 F CB 0.516 39.578 39.000 0.104 0.000 1.129 212 F HN 0.580 nan 8.300 nan 0.000 0.500 213 F N 5.024 124.411 119.950 -0.938 0.000 2.650 213 F HA 0.836 5.363 4.527 0.001 0.000 0.320 213 F C -1.910 173.415 175.800 -0.792 0.000 1.091 213 F CA -1.921 55.660 58.000 -0.699 0.000 0.962 213 F CB 1.205 39.967 39.000 -0.396 0.000 1.363 213 F HN 0.262 nan 8.300 nan 0.000 0.482 214 I N 2.269 122.634 120.570 -0.342 0.000 2.512 214 I HA 0.578 4.748 4.170 0.001 0.000 0.287 214 I C -0.766 175.339 176.117 -0.021 0.000 1.069 214 I CA -0.476 60.639 61.300 -0.308 0.000 1.056 214 I CB 2.046 39.900 38.000 -0.244 0.000 1.229 214 I HN 0.912 nan 8.210 nan 0.000 0.429 215 S N 3.994 119.700 115.700 0.010 0.000 2.806 215 S HA 0.537 5.008 4.470 0.001 0.000 0.306 215 S C -0.874 173.756 174.600 0.050 0.000 1.167 215 S CA -1.097 57.152 58.200 0.081 0.000 0.847 215 S CB 1.433 64.737 63.200 0.174 0.000 1.216 215 S HN 0.640 nan 8.310 nan 0.000 0.532 216 N N 0.843 119.574 118.700 0.053 0.000 2.482 216 N HA 0.100 4.841 4.740 0.001 0.000 0.260 216 N C 1.707 177.242 175.510 0.042 0.000 1.236 216 N CA -0.118 52.964 53.050 0.053 0.000 0.938 216 N CB 0.434 38.947 38.487 0.042 0.000 1.128 216 N HN 0.889 nan 8.380 nan 0.000 0.448 217 I N -1.833 118.762 120.570 0.042 0.000 2.315 217 I HA -0.251 3.920 4.170 0.001 0.000 0.251 217 I C 0.687 176.793 176.117 -0.019 0.000 1.125 217 I CA 1.651 62.955 61.300 0.008 0.000 1.392 217 I CB -0.485 37.511 38.000 -0.007 0.000 1.065 217 I HN 0.462 nan 8.210 nan 0.000 0.424 218 D N 1.488 121.880 120.400 -0.013 0.000 2.460 218 D HA 0.055 4.696 4.640 0.001 0.000 0.229 218 D C 0.581 176.873 176.300 -0.014 0.000 1.170 218 D CA -0.179 53.807 54.000 -0.024 0.000 0.827 218 D CB 0.011 40.795 40.800 -0.027 0.000 0.973 218 D HN 0.263 nan 8.370 nan 0.000 0.496 219 S N 0.531 116.232 115.700 0.002 0.000 2.549 219 S HA 0.324 4.795 4.470 0.001 0.000 0.283 219 S C 0.123 174.714 174.600 -0.013 0.000 1.320 219 S CA -0.363 57.838 58.200 0.000 0.000 1.058 219 S CB 0.392 63.618 63.200 0.044 0.000 0.882 219 S HN 0.430 nan 8.310 nan 0.000 0.498 220 S N 4.378 120.050 115.700 -0.046 0.000 2.632 220 S HA 0.584 5.055 4.470 0.001 0.000 0.289 220 S C -0.426 174.116 174.600 -0.098 0.000 1.115 220 S CA -1.049 57.117 58.200 -0.056 0.000 0.889 220 S CB 0.597 63.771 63.200 -0.044 0.000 1.116 220 S HN 0.688 nan 8.310 nan 0.000 0.486 221 I N 2.320 122.829 120.570 -0.100 0.000 2.587 221 I HA 0.178 4.349 4.170 0.001 0.000 0.284 221 I C -2.133 173.922 176.117 -0.103 0.000 1.134 221 I CA -1.331 59.892 61.300 -0.129 0.000 1.410 221 I CB -0.124 37.811 38.000 -0.109 0.000 1.392 221 I HN 0.445 nan 8.210 nan 0.000 0.545 222 P HA 0.096 nan 4.420 nan 0.000 0.272 222 P C -0.541 176.723 177.300 -0.060 0.000 1.223 222 P CA -0.238 62.815 63.100 -0.078 0.000 0.784 222 P CB 0.565 32.218 31.700 -0.078 0.000 0.923 223 S N 1.231 116.906 115.700 -0.042 0.000 2.549 223 S HA 0.357 4.828 4.470 0.001 0.000 0.283 223 S C 1.254 175.836 174.600 -0.030 0.000 1.320 223 S CA 0.830 59.009 58.200 -0.035 0.000 1.058 223 S CB -0.327 62.856 63.200 -0.027 0.000 0.882 223 S HN 0.906 nan 8.310 nan 0.000 0.498 224 G N 2.246 111.027 108.800 -0.031 0.000 2.246 224 G HA2 -0.277 3.683 3.960 0.001 0.000 0.273 224 G HA3 -0.277 3.683 3.960 0.001 0.000 0.273 224 G C 0.444 175.329 174.900 -0.025 0.000 1.055 224 G CA 0.353 45.437 45.100 -0.026 0.000 0.851 224 G HN 1.041 nan 8.290 nan 0.000 0.500 225 S N -0.835 114.843 115.700 -0.038 0.000 2.622 225 S HA 0.410 4.881 4.470 0.001 0.000 0.236 225 S C 1.163 175.737 174.600 -0.043 0.000 0.956 225 S CA 0.690 58.865 58.200 -0.041 0.000 0.971 225 S CB 0.129 63.282 63.200 -0.079 0.000 0.782 225 S HN 1.297 nan 8.310 nan 0.000 0.468 226 T N -1.404 113.128 114.554 -0.037 0.000 2.732 226 T HA 0.635 4.985 4.350 0.001 0.000 0.287 226 T C 1.321 176.007 174.700 -0.024 0.000 0.993 226 T CA -0.006 62.072 62.100 -0.037 0.000 0.966 226 T CB -0.000 68.845 68.868 -0.038 0.000 1.047 226 T HN 1.141 nan 8.240 nan 0.000 0.527 227 G N 1.667 110.452 108.800 -0.025 0.000 2.583 227 G HA2 -0.387 3.573 3.960 0.001 0.000 0.292 227 G HA3 -0.387 3.573 3.960 0.001 0.000 0.292 227 G C 0.878 175.785 174.900 0.011 0.000 1.203 227 G CA 0.869 45.958 45.100 -0.018 0.000 0.987 227 G HN 1.195 nan 8.290 nan 0.000 0.554 228 R N 0.850 121.366 120.500 0.027 0.000 2.237 228 R HA 0.178 4.518 4.340 0.001 0.000 0.219 228 R C 2.389 178.739 176.300 0.084 0.000 1.080 228 R CA 1.784 57.926 56.100 0.069 0.000 0.995 228 R CB -0.397 29.951 30.300 0.079 0.000 0.875 228 R HN 0.522 nan 8.270 nan 0.000 0.462 229 L N 1.184 122.448 121.223 0.069 0.000 2.552 229 L HA 0.125 4.466 4.340 0.001 0.000 0.227 229 L C 0.815 177.738 176.870 0.087 0.000 1.146 229 L CA 0.176 55.087 54.840 0.118 0.000 0.858 229 L CB -0.320 41.796 42.059 0.095 0.000 0.969 229 L HN 0.198 nan 8.230 nan 0.000 0.451 230 L N 0.241 121.478 121.223 0.024 0.000 4.367 230 L HA -0.314 4.027 4.340 0.001 0.000 0.424 230 L C 1.225 178.006 176.870 -0.148 0.000 1.152 230 L CA 0.379 55.194 54.840 -0.042 0.000 0.974 230 L CB -2.410 39.642 42.059 -0.012 0.000 2.012 230 L HN 0.558 nan 8.230 nan 0.000 0.922 231 G N -1.114 107.595 108.800 -0.152 0.000 2.155 231 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 231 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 231 G C 0.642 175.306 174.900 -0.394 0.000 0.983 231 G CA 0.636 45.601 45.100 -0.225 0.000 0.676 231 G HN 0.440 nan 8.290 nan 0.000 0.528 232 L N -2.269 118.658 121.223 -0.494 0.000 2.526 232 L HA 0.467 4.807 4.340 0.001 0.000 0.210 232 L C 0.694 177.019 176.870 -0.908 0.000 1.048 232 L CA 0.153 54.455 54.840 -0.898 0.000 0.852 232 L CB 0.157 41.436 42.059 -1.300 0.000 1.128 232 L HN 0.116 nan 8.230 nan 0.000 0.482 233 F N 0.358 120.228 119.950 -0.134 0.000 2.480 233 F HA 0.392 4.920 4.527 0.001 0.000 0.329 233 F C -1.549 174.207 175.800 -0.073 0.000 1.091 233 F CA -2.295 55.650 58.000 -0.091 0.000 0.972 233 F CB 0.425 39.384 39.000 -0.068 0.000 1.150 233 F HN -0.273 nan 8.300 nan 0.000 0.467 234 P HA -0.021 nan 4.420 nan 0.000 0.222 234 P C -0.688 176.642 177.300 0.050 0.000 1.153 234 P CA 1.107 64.235 63.100 0.048 0.000 0.798 234 P CB 0.226 31.944 31.700 0.030 0.000 0.796 235 D N -1.980 118.463 120.400 0.071 0.000 2.626 235 D HA 0.453 5.094 4.640 0.001 0.000 0.278 235 D C -0.521 175.785 176.300 0.011 0.000 1.211 235 D CA -1.055 52.964 54.000 0.032 0.000 0.903 235 D CB 0.159 40.966 40.800 0.011 0.000 1.408 235 D HN -0.146 nan 8.370 nan 0.000 0.454 236 A N 0.082 122.891 122.820 -0.018 0.000 2.532 236 A HA 0.256 4.577 4.320 0.001 0.000 0.273 236 A C -0.028 177.506 177.584 -0.084 0.000 1.342 236 A CA -0.452 51.550 52.037 -0.058 0.000 0.929 236 A CB -1.417 17.564 19.000 -0.033 0.000 1.051 236 A HN 0.479 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.654 118.700 -0.077 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667