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 2gb4_1_B DATA FIRST_RESID 11 DATA SEQUENCE AEVQKNQVLT LEDWKEKWVT RHISFHQEQG HQLLKKHLDT FLKGQSGLRV DATA SEQUENCE FFPLCGKAIE MKWFADRGHT VVGVEISEIG IREFFAEQNL SYTEEPLAEI DATA SEQUENCE AGAKVFKSSS GSISLYCCSI FDLPRANIGK FDRIWDRGAL VAINPGDHDR DATA SEQUENCE YADIILSLLR KEFQYLVAVL SYDPTKHAGP PFYVPSAELK RLFGTKCSMQ DATA SEQUENCE CLEEVDALEE RHKAWGLDYL FEKLYLLTEK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.648 177.584 0.107 0.000 1.274 11 A CA 0.000 52.170 52.037 0.221 0.000 0.836 11 A CB 0.000 19.120 19.000 0.201 0.000 0.831 12 E N 0.661 120.899 120.200 0.063 0.000 2.478 12 E HA 0.101 4.449 4.350 -0.002 0.000 0.194 12 E C 1.545 178.160 176.600 0.025 0.000 1.045 12 E CA 0.689 57.103 56.400 0.023 0.000 0.868 12 E CB 0.166 29.872 29.700 0.011 0.000 0.885 12 E HN 0.388 nan 8.360 nan 0.000 0.505 13 V N 1.451 121.394 119.914 0.049 0.000 2.282 13 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 13 V C 1.867 177.989 176.094 0.046 0.000 1.057 13 V CA 1.878 64.204 62.300 0.043 0.000 1.032 13 V CB -0.308 31.544 31.823 0.049 0.000 0.645 13 V HN 0.312 nan 8.190 nan 0.000 0.447 14 Q N -0.293 119.552 119.800 0.075 0.000 2.280 14 Q HA -0.013 4.326 4.340 -0.002 0.000 0.202 14 Q C 2.049 178.046 176.000 -0.006 0.000 0.903 14 Q CA 0.050 55.910 55.803 0.096 0.000 0.948 14 Q CB 0.006 28.894 28.738 0.250 0.000 1.058 14 Q HN 0.765 nan 8.270 nan 0.000 0.493 15 K N 0.203 120.579 120.400 -0.040 0.000 2.113 15 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 15 K C 0.647 177.169 176.600 -0.129 0.000 1.047 15 K CA 1.886 58.109 56.287 -0.107 0.000 0.928 15 K CB -0.175 32.280 32.500 -0.076 0.000 0.716 15 K HN 0.172 nan 8.250 nan 0.000 0.446 16 N N 0.587 119.239 118.700 -0.079 0.000 2.235 16 N HA 0.040 4.779 4.740 -0.002 0.000 0.209 16 N C -0.574 174.904 175.510 -0.053 0.000 1.122 16 N CA -0.307 52.699 53.050 -0.073 0.000 0.845 16 N CB 0.574 39.033 38.487 -0.046 0.000 1.004 16 N HN 0.257 nan 8.380 nan 0.000 0.499 17 Q N 0.872 120.649 119.800 -0.037 0.000 2.288 17 Q HA 0.406 4.745 4.340 -0.002 0.000 0.254 17 Q C -0.778 175.238 176.000 0.027 0.000 0.932 17 Q CA 0.009 55.845 55.803 0.054 0.000 0.902 17 Q CB 1.797 30.680 28.738 0.241 0.000 1.203 17 Q HN -0.012 nan 8.270 nan 0.000 0.415 18 V N 2.806 122.775 119.914 0.091 0.000 3.007 18 V HA 0.503 4.622 4.120 -0.002 0.000 0.311 18 V C -1.388 174.789 176.094 0.137 0.000 1.120 18 V CA -0.855 61.500 62.300 0.092 0.000 0.980 18 V CB 2.268 34.103 31.823 0.021 0.000 1.033 18 V HN 0.523 nan 8.190 nan 0.000 0.429 19 L N 3.038 124.363 121.223 0.169 0.000 2.409 19 L HA 0.752 5.091 4.340 -0.002 0.000 0.272 19 L C 0.270 177.206 176.870 0.111 0.000 0.980 19 L CA 0.225 55.075 54.840 0.017 0.000 0.826 19 L CB 2.229 44.166 42.059 -0.203 0.000 1.268 19 L HN 0.938 nan 8.230 nan 0.000 0.407 20 T N 1.119 115.712 114.554 0.065 0.000 2.824 20 T HA 0.362 4.711 4.350 -0.002 0.000 0.277 20 T C 1.453 176.329 174.700 0.295 0.000 0.975 20 T CA -0.560 61.639 62.100 0.164 0.000 0.966 20 T CB 0.616 69.540 68.868 0.094 0.000 1.054 20 T HN 0.550 nan 8.240 nan 0.000 0.533 21 L N 0.303 121.702 121.223 0.294 0.000 2.083 21 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 21 L C 2.921 179.966 176.870 0.291 0.000 1.083 21 L CA 1.294 56.336 54.840 0.337 0.000 0.752 21 L CB -0.534 41.668 42.059 0.237 0.000 0.899 21 L HN 0.687 nan 8.230 nan 0.000 0.433 22 E N -0.074 120.241 120.200 0.192 0.000 2.152 22 E HA -0.169 4.179 4.350 -0.002 0.000 0.192 22 E C 1.726 178.407 176.600 0.135 0.000 0.983 22 E CA 0.875 57.366 56.400 0.152 0.000 0.818 22 E CB -0.309 29.452 29.700 0.102 0.000 0.758 22 E HN 0.481 nan 8.360 nan 0.000 0.467 23 D N 0.139 120.586 120.400 0.079 0.000 2.123 23 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 23 D C 1.855 178.156 176.300 0.001 0.000 0.992 23 D CA 0.829 54.809 54.000 -0.033 0.000 0.833 23 D CB -0.494 40.199 40.800 -0.179 0.000 0.954 23 D HN 0.299 nan 8.370 nan 0.000 0.455 24 W N 1.423 122.803 121.300 0.134 0.000 2.358 24 W HA -0.084 4.574 4.660 -0.002 0.000 0.303 24 W C 2.564 179.260 176.519 0.295 0.000 1.208 24 W CA 0.601 58.065 57.345 0.198 0.000 1.274 24 W CB -0.067 29.506 29.460 0.188 0.000 1.138 24 W HN -0.052 nan 8.180 nan 0.000 0.515 25 K N 0.166 120.848 120.400 0.470 0.000 2.103 25 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 25 K C 1.816 178.617 176.600 0.334 0.000 1.048 25 K CA 1.733 58.246 56.287 0.377 0.000 0.930 25 K CB -0.347 32.300 32.500 0.246 0.000 0.716 25 K HN 0.192 nan 8.250 nan 0.000 0.444 26 E N 1.216 121.557 120.200 0.234 0.000 2.150 26 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 26 E C 1.585 178.301 176.600 0.193 0.000 0.985 26 E CA 1.086 57.590 56.400 0.173 0.000 0.814 26 E CB 0.219 29.972 29.700 0.089 0.000 0.752 26 E HN 0.167 nan 8.360 nan 0.000 0.466 27 K N -0.335 120.179 120.400 0.190 0.000 2.063 27 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 27 K C 1.732 178.434 176.600 0.171 0.000 1.048 27 K CA 1.833 58.220 56.287 0.166 0.000 0.928 27 K CB -0.219 32.352 32.500 0.118 0.000 0.713 27 K HN 0.255 nan 8.250 nan 0.000 0.442 28 W N 0.257 121.700 121.300 0.238 0.000 2.381 28 W HA -0.164 4.495 4.660 -0.002 0.000 0.301 28 W C 2.028 178.617 176.519 0.116 0.000 1.205 28 W CA 0.512 57.965 57.345 0.179 0.000 1.285 28 W CB -0.515 29.053 29.460 0.180 0.000 1.133 28 W HN -0.179 nan 8.180 nan 0.000 0.521 29 V N 0.287 120.401 119.914 0.334 0.000 2.332 29 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 29 V C 2.295 178.479 176.094 0.150 0.000 1.055 29 V CA 2.523 64.949 62.300 0.211 0.000 1.038 29 V CB -1.604 30.320 31.823 0.170 0.000 0.651 29 V HN 0.402 nan 8.190 nan 0.000 0.450 30 T N -3.437 111.211 114.554 0.158 0.000 3.107 30 T HA 0.046 4.395 4.350 -0.002 0.000 0.249 30 T C 0.887 175.555 174.700 -0.055 0.000 1.096 30 T CA -0.109 62.058 62.100 0.111 0.000 1.012 30 T CB 0.059 69.082 68.868 0.259 0.000 0.977 30 T HN 0.380 nan 8.240 nan 0.000 0.527 31 R N 0.028 120.492 120.500 -0.060 0.000 3.644 31 R HA -0.132 4.207 4.340 -0.002 0.000 0.308 31 R C -1.234 174.854 176.300 -0.354 0.000 1.161 31 R CA 0.548 56.536 56.100 -0.187 0.000 0.819 31 R CB -3.379 26.824 30.300 -0.163 0.000 1.363 31 R HN 0.691 nan 8.270 nan 0.000 0.479 32 H N 0.930 119.912 119.070 -0.147 0.000 2.820 32 H HA 0.387 4.942 4.556 -0.002 0.000 0.248 32 H C 1.359 176.510 175.328 -0.294 0.000 1.714 32 H CA 0.268 56.213 56.048 -0.171 0.000 1.334 32 H CB 0.002 29.699 29.762 -0.108 0.000 1.693 32 H HN 0.394 nan 8.280 nan 0.000 0.548 33 I N -1.101 119.219 120.570 -0.418 0.000 2.944 33 I HA 0.240 4.409 4.170 -0.002 0.000 0.334 33 I C 0.967 176.517 176.117 -0.945 0.000 1.420 33 I CA -0.454 60.252 61.300 -0.990 0.000 0.856 33 I CB 0.864 38.084 38.000 -1.300 0.000 2.091 33 I HN 0.246 nan 8.210 nan 0.000 0.571 34 S N 1.270 116.705 115.700 -0.440 0.000 2.500 34 S HA -0.175 4.293 4.470 -0.002 0.000 0.239 34 S C 1.588 176.117 174.600 -0.118 0.000 0.989 34 S CA 0.851 58.926 58.200 -0.207 0.000 0.951 34 S CB -0.887 62.306 63.200 -0.010 0.000 0.759 34 S HN 0.748 nan 8.310 nan 0.000 0.523 35 F N 1.084 121.114 119.950 0.133 0.000 2.451 35 F HA 0.268 4.794 4.527 -0.002 0.000 0.299 35 F C 1.073 176.979 175.800 0.176 0.000 1.101 35 F CA -0.237 57.870 58.000 0.177 0.000 1.436 35 F CB -1.537 37.589 39.000 0.211 0.000 1.074 35 F HN 0.281 nan 8.300 nan 0.000 0.553 36 H N 2.067 121.030 119.070 -0.178 0.000 2.722 36 H HA 0.283 4.837 4.556 -0.002 0.000 0.328 36 H C -0.517 174.851 175.328 0.067 0.000 1.067 36 H CA -0.343 55.733 56.048 0.047 0.000 1.447 36 H CB 0.517 30.220 29.762 -0.099 0.000 1.469 36 H HN 0.306 nan 8.280 nan 0.000 0.544 37 Q N 4.619 124.136 119.800 -0.471 0.000 2.431 37 Q HA 0.081 4.419 4.340 -0.002 0.000 0.249 37 Q C 0.353 176.072 176.000 -0.469 0.000 1.025 37 Q CA -0.498 55.111 55.803 -0.323 0.000 0.835 37 Q CB 1.160 29.850 28.738 -0.079 0.000 1.207 37 Q HN 0.778 nan 8.270 nan 0.000 0.490 38 E N 0.914 120.956 120.200 -0.264 0.000 2.160 38 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 38 E C 1.054 177.659 176.600 0.008 0.000 0.991 38 E CA 1.237 57.604 56.400 -0.055 0.000 0.810 38 E CB 0.196 29.923 29.700 0.044 0.000 0.742 38 E HN 0.470 nan 8.360 nan 0.000 0.466 39 Q N -0.007 119.798 119.800 0.009 0.000 2.319 39 Q HA 0.252 4.590 4.340 -0.002 0.000 0.202 39 Q C 0.688 176.790 176.000 0.169 0.000 0.896 39 Q CA 0.594 56.450 55.803 0.088 0.000 0.942 39 Q CB 0.924 29.702 28.738 0.066 0.000 1.083 39 Q HN 0.207 nan 8.270 nan 0.000 0.510 40 G N 1.268 110.114 108.800 0.078 0.000 2.758 40 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.686 40 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.686 40 G C -0.905 174.114 174.900 0.199 0.000 1.389 40 G CA -0.629 44.521 45.100 0.083 0.000 0.845 40 G HN 0.415 nan 8.290 nan 0.000 0.572 41 H N 1.571 120.700 119.070 0.099 0.000 2.848 41 H HA 0.212 4.767 4.556 -0.002 0.000 0.317 41 H C 1.361 176.838 175.328 0.248 0.000 1.046 41 H CA 0.340 56.501 56.048 0.189 0.000 1.470 41 H CB 1.036 30.946 29.762 0.246 0.000 1.483 41 H HN 0.498 nan 8.280 nan 0.000 0.548 42 Q N 4.564 124.338 119.800 -0.043 0.000 2.331 42 Q HA -0.019 4.320 4.340 -0.002 0.000 0.203 42 Q C 2.302 178.388 176.000 0.143 0.000 0.944 42 Q CA 0.345 56.191 55.803 0.072 0.000 0.892 42 Q CB 0.464 29.196 28.738 -0.010 0.000 0.983 42 Q HN 0.748 nan 8.270 nan 0.000 0.482 43 L N 0.036 121.407 121.223 0.247 0.000 2.109 43 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 43 L C 2.231 179.355 176.870 0.423 0.000 1.086 43 L CA 0.368 55.441 54.840 0.389 0.000 0.760 43 L CB -0.438 41.914 42.059 0.490 0.000 0.910 43 L HN 0.183 nan 8.230 nan 0.000 0.437 44 L N 0.696 122.179 121.223 0.433 0.000 2.042 44 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 44 L C 2.546 179.468 176.870 0.086 0.000 1.076 44 L CA 1.888 56.715 54.840 -0.022 0.000 0.749 44 L CB -0.621 41.041 42.059 -0.662 0.000 0.893 44 L HN 0.154 nan 8.230 nan 0.000 0.432 45 K N -0.132 120.373 120.400 0.176 0.000 1.991 45 K HA -0.290 4.028 4.320 -0.002 0.000 0.212 45 K C 2.349 178.910 176.600 -0.066 0.000 1.049 45 K CA 2.156 58.433 56.287 -0.017 0.000 0.932 45 K CB -0.373 32.091 32.500 -0.060 0.000 0.717 45 K HN 0.306 nan 8.250 nan 0.000 0.441 46 K N -0.539 119.836 120.400 -0.042 0.000 2.127 46 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 46 K C 1.384 177.838 176.600 -0.244 0.000 1.047 46 K CA 1.816 58.007 56.287 -0.160 0.000 0.927 46 K CB -0.086 32.301 32.500 -0.189 0.000 0.716 46 K HN 0.462 nan 8.250 nan 0.000 0.450 47 H N -0.694 118.378 119.070 0.004 0.000 2.652 47 H HA 0.010 4.565 4.556 -0.002 0.000 0.274 47 H C 1.578 176.933 175.328 0.045 0.000 1.021 47 H CA 0.047 56.108 56.048 0.021 0.000 1.187 47 H CB 0.639 30.411 29.762 0.017 0.000 1.505 47 H HN 0.140 nan 8.280 nan 0.000 0.530 48 L N 1.481 122.753 121.223 0.081 0.000 2.012 48 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 48 L C 1.668 178.610 176.870 0.121 0.000 1.073 48 L CA 1.830 56.717 54.840 0.077 0.000 0.748 48 L CB -0.367 41.646 42.059 -0.077 0.000 0.891 48 L HN 0.022 nan 8.230 nan 0.000 0.431 49 D N -1.228 119.203 120.400 0.052 0.000 2.117 49 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 49 D C 2.075 178.440 176.300 0.107 0.000 0.987 49 D CA 1.797 55.830 54.000 0.056 0.000 0.829 49 D CB -0.163 40.644 40.800 0.011 0.000 0.961 49 D HN 0.390 nan 8.370 nan 0.000 0.460 50 T N 0.481 115.117 114.554 0.137 0.000 2.746 50 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 50 T C 1.659 176.495 174.700 0.226 0.000 1.039 50 T CA 0.528 62.725 62.100 0.161 0.000 1.142 50 T CB -0.413 68.565 68.868 0.183 0.000 0.866 50 T HN 0.084 nan 8.240 nan 0.000 0.444 51 F N 1.719 121.733 119.950 0.107 0.000 2.202 51 F HA 0.033 4.559 4.527 -0.002 0.000 0.301 51 F C 1.606 177.475 175.800 0.116 0.000 1.082 51 F CA 0.878 58.956 58.000 0.130 0.000 1.313 51 F CB -0.481 38.627 39.000 0.180 0.000 1.024 51 F HN 0.095 nan 8.300 nan 0.000 0.495 52 L N -0.133 121.162 121.223 0.120 0.000 2.591 52 L HA 0.106 4.444 4.340 -0.002 0.000 0.228 52 L C 1.708 178.592 176.870 0.023 0.000 1.133 52 L CA 0.400 55.240 54.840 -0.000 0.000 0.880 52 L CB -1.569 40.532 42.059 0.070 0.000 1.033 52 L HN 0.178 nan 8.230 nan 0.000 0.450 53 K N 0.870 121.295 120.400 0.042 0.000 2.076 53 K HA -0.321 3.998 4.320 -0.002 0.000 0.110 53 K C 1.109 177.738 176.600 0.048 0.000 1.313 53 K CA 1.623 57.935 56.287 0.042 0.000 0.536 53 K CB -2.003 30.507 32.500 0.017 0.000 0.519 53 K HN 0.455 nan 8.250 nan 0.000 0.982 54 G N 0.770 109.595 108.800 0.043 0.000 4.044 54 G HA2 0.428 4.387 3.960 -0.002 0.000 0.297 54 G HA3 0.428 4.387 3.960 -0.002 0.000 0.297 54 G C 0.102 175.038 174.900 0.060 0.000 1.101 54 G CA 0.410 45.540 45.100 0.049 0.000 0.884 54 G HN 0.563 nan 8.290 nan 0.000 0.538 55 Q N 0.181 120.027 119.800 0.077 0.000 2.214 55 Q HA 0.604 4.942 4.340 -0.002 0.000 0.251 55 Q C -0.631 175.479 176.000 0.182 0.000 0.936 55 Q CA -0.271 55.592 55.803 0.099 0.000 0.894 55 Q CB 1.919 30.702 28.738 0.074 0.000 1.252 55 Q HN 0.060 nan 8.270 nan 0.000 0.448 56 S N -0.575 115.218 115.700 0.155 0.000 2.536 56 S HA 0.639 5.108 4.470 -0.002 0.000 0.298 56 S C 0.140 174.840 174.600 0.167 0.000 1.083 56 S CA -0.075 58.217 58.200 0.152 0.000 0.995 56 S CB 1.593 64.829 63.200 0.061 0.000 1.058 56 S HN 0.873 nan 8.310 nan 0.000 0.488 57 G N 1.979 110.873 108.800 0.156 0.000 2.295 57 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.287 57 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.287 57 G C -0.208 174.845 174.900 0.254 0.000 1.055 57 G CA -0.027 45.175 45.100 0.170 0.000 0.922 57 G HN 0.543 nan 8.290 nan 0.000 0.503 58 L N -0.786 120.707 121.223 0.451 0.000 2.436 58 L HA 0.443 4.782 4.340 -0.002 0.000 0.265 58 L C 1.408 178.403 176.870 0.208 0.000 1.168 58 L CA -0.481 54.488 54.840 0.215 0.000 0.815 58 L CB 0.646 42.725 42.059 0.034 0.000 1.109 58 L HN 0.177 nan 8.230 nan 0.000 0.462 59 R N 1.387 121.972 120.500 0.141 0.000 2.207 59 R HA 0.503 4.841 4.340 -0.002 0.000 0.334 59 R C -1.314 175.189 176.300 0.338 0.000 1.013 59 R CA -0.480 55.740 56.100 0.200 0.000 0.858 59 R CB 1.363 31.676 30.300 0.022 0.000 1.094 59 R HN 0.330 nan 8.270 nan 0.000 0.457 60 V N 5.047 125.172 119.914 0.351 0.000 2.448 60 V HA 0.375 4.494 4.120 -0.002 0.000 0.295 60 V C -0.708 175.520 176.094 0.223 0.000 1.025 60 V CA -0.855 61.557 62.300 0.187 0.000 0.859 60 V CB 1.502 33.235 31.823 -0.149 0.000 0.988 60 V HN 0.521 nan 8.190 nan 0.000 0.431 61 F N 5.242 125.039 119.950 -0.255 0.000 2.443 61 F HA 0.743 5.269 4.527 -0.002 0.000 0.335 61 F C -0.959 174.730 175.800 -0.184 0.000 1.104 61 F CA -1.503 56.182 58.000 -0.525 0.000 1.013 61 F CB 1.468 39.685 39.000 -1.305 0.000 1.136 61 F HN 0.352 nan 8.300 nan 0.000 0.470 62 F N 7.252 126.664 119.950 -0.897 0.000 2.311 62 F HA 0.395 4.921 4.527 -0.002 0.000 0.371 62 F C -2.167 172.948 175.800 -1.142 0.000 1.083 62 F CA -3.012 54.545 58.000 -0.738 0.000 1.113 62 F CB 0.442 39.222 39.000 -0.367 0.000 1.349 62 F HN 0.254 nan 8.300 nan 0.000 0.470 63 P HA 0.043 nan 4.420 nan 0.000 0.268 63 P C -0.047 177.050 177.300 -0.338 0.000 1.205 63 P CA -0.081 62.628 63.100 -0.651 0.000 0.771 63 P CB 1.216 32.762 31.700 -0.256 0.000 0.858 64 L N 1.441 122.502 121.223 -0.270 0.000 3.677 64 L HA -0.217 4.122 4.340 -0.002 0.000 0.464 64 L C 1.541 178.290 176.870 -0.202 0.000 1.278 64 L CA 0.855 55.541 54.840 -0.255 0.000 0.806 64 L CB -2.383 39.494 42.059 -0.304 0.000 1.610 64 L HN 0.610 nan 8.230 nan 0.000 0.867 65 C N -2.542 116.660 119.300 -0.163 0.000 2.481 65 C HA 0.532 4.991 4.460 -0.002 0.000 0.275 65 C C 2.188 177.171 174.990 -0.012 0.000 1.419 65 C CA 0.081 59.059 59.018 -0.068 0.000 1.773 65 C CB -1.250 26.397 27.740 -0.154 0.000 1.862 65 C HN 1.463 nan 8.230 nan 0.000 0.530 66 G N 2.283 111.070 108.800 -0.021 0.000 2.596 66 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.295 66 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.295 66 G C 0.308 175.236 174.900 0.047 0.000 1.240 66 G CA 0.746 45.963 45.100 0.195 0.000 0.985 66 G HN 1.067 nan 8.290 nan 0.000 0.555 67 K N 0.105 120.657 120.400 0.252 0.000 2.699 67 K HA 0.702 5.020 4.320 -0.002 0.000 0.210 67 K C 0.628 177.456 176.600 0.380 0.000 1.076 67 K CA 0.493 56.907 56.287 0.211 0.000 1.109 67 K CB 0.682 33.272 32.500 0.149 0.000 0.862 67 K HN 1.426 nan 8.250 nan 0.000 0.470 68 A N 2.231 125.212 122.820 0.269 0.000 2.563 68 A HA -0.003 4.316 4.320 -0.002 0.000 0.256 68 A C 1.216 178.889 177.584 0.149 0.000 1.056 68 A CA -0.176 52.016 52.037 0.258 0.000 0.775 68 A CB -0.685 18.477 19.000 0.270 0.000 0.973 68 A HN 0.803 nan 8.150 nan 0.000 0.516 69 I N 0.016 120.644 120.570 0.098 0.000 2.756 69 I HA -0.152 4.017 4.170 -0.002 0.000 0.262 69 I C 1.289 177.144 176.117 -0.437 0.000 1.225 69 I CA 1.745 63.018 61.300 -0.046 0.000 1.472 69 I CB -0.277 37.681 38.000 -0.071 0.000 1.094 69 I HN 0.629 nan 8.210 nan 0.000 0.454 70 E N 1.306 121.119 120.200 -0.644 0.000 2.338 70 E HA -0.092 4.257 4.350 -0.002 0.000 0.197 70 E C 2.105 178.636 176.600 -0.114 0.000 1.007 70 E CA 1.104 56.986 56.400 -0.863 0.000 0.849 70 E CB -0.336 29.036 29.700 -0.547 0.000 0.774 70 E HN 0.573 nan 8.360 nan 0.000 0.506 71 M N 0.336 119.736 119.600 -0.333 0.000 2.108 71 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 71 M C 2.105 178.458 176.300 0.089 0.000 1.066 71 M CA 1.325 56.369 55.300 -0.427 0.000 1.107 71 M CB -0.185 31.898 32.600 -0.862 0.000 1.356 71 M HN -0.074 nan 8.290 nan 0.000 0.406 72 K N 0.053 120.570 120.400 0.194 0.000 2.148 72 K HA -0.154 4.164 4.320 -0.002 0.000 0.204 72 K C 1.469 178.280 176.600 0.352 0.000 1.050 72 K CA 1.431 57.876 56.287 0.264 0.000 0.942 72 K CB -0.283 32.327 32.500 0.183 0.000 0.724 72 K HN 0.311 nan 8.250 nan 0.000 0.446 73 W N 0.054 121.433 121.300 0.132 0.000 2.335 73 W HA -0.088 4.571 4.660 -0.002 0.000 0.311 73 W C 1.947 178.503 176.519 0.062 0.000 1.213 73 W CA 0.788 58.154 57.345 0.035 0.000 1.274 73 W CB -1.285 28.133 29.460 -0.070 0.000 1.148 73 W HN 0.027 nan 8.180 nan 0.000 0.498 74 F N 0.363 120.563 119.950 0.417 0.000 2.146 74 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 74 F C 2.559 178.561 175.800 0.338 0.000 1.096 74 F CA 1.921 60.166 58.000 0.408 0.000 1.275 74 F CB -1.294 37.938 39.000 0.386 0.000 1.008 74 F HN -0.152 nan 8.300 nan 0.000 0.480 75 A N -0.065 123.012 122.820 0.427 0.000 1.902 75 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 75 A C 1.904 179.608 177.584 0.201 0.000 1.181 75 A CA 2.072 54.279 52.037 0.284 0.000 0.623 75 A CB -0.871 18.277 19.000 0.246 0.000 0.818 75 A HN 0.271 nan 8.150 nan 0.000 0.443 76 D N -0.583 119.936 120.400 0.198 0.000 2.221 76 D HA -0.103 4.535 4.640 -0.002 0.000 0.204 76 D C 1.815 178.163 176.300 0.080 0.000 0.982 76 D CA 0.969 55.046 54.000 0.129 0.000 0.857 76 D CB -0.216 40.663 40.800 0.132 0.000 0.934 76 D HN 0.473 nan 8.370 nan 0.000 0.475 77 R N -0.975 119.579 120.500 0.090 0.000 2.334 77 R HA 0.258 4.597 4.340 -0.002 0.000 0.216 77 R C 1.104 177.261 176.300 -0.239 0.000 0.905 77 R CA 0.478 56.581 56.100 0.005 0.000 1.064 77 R CB 0.713 31.098 30.300 0.141 0.000 1.046 77 R HN 0.120 nan 8.270 nan 0.000 0.508 78 G N 0.831 109.537 108.800 -0.157 0.000 2.157 78 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.239 78 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.239 78 G C -0.170 174.580 174.900 -0.250 0.000 0.982 78 G CA -0.376 44.599 45.100 -0.208 0.000 0.650 78 G HN 0.348 nan 8.290 nan 0.000 0.527 79 H N 0.363 119.549 119.070 0.194 0.000 2.483 79 H HA 0.560 5.115 4.556 -0.002 0.000 0.338 79 H C -0.011 175.436 175.328 0.197 0.000 1.152 79 H CA 0.339 56.513 56.048 0.210 0.000 1.264 79 H CB 1.214 31.163 29.762 0.313 0.000 1.510 79 H HN 0.089 nan 8.280 nan 0.000 0.530 80 T N 2.595 117.324 114.554 0.291 0.000 2.767 80 T HA 0.322 4.671 4.350 -0.002 0.000 0.288 80 T C 0.193 175.052 174.700 0.264 0.000 0.963 80 T CA -0.590 61.650 62.100 0.233 0.000 1.019 80 T CB 0.524 69.499 68.868 0.178 0.000 0.923 80 T HN 0.192 nan 8.240 nan 0.000 0.468 81 V N 4.255 124.309 119.914 0.234 0.000 2.555 81 V HA 0.603 4.722 4.120 -0.002 0.000 0.302 81 V C -0.282 175.942 176.094 0.216 0.000 1.038 81 V CA -0.740 61.676 62.300 0.193 0.000 0.887 81 V CB 1.926 33.786 31.823 0.061 0.000 0.991 81 V HN 0.662 nan 8.190 nan 0.000 0.434 82 V N 3.072 123.153 119.914 0.278 0.000 2.588 82 V HA 0.899 5.018 4.120 -0.002 0.000 0.304 82 V C 0.416 176.621 176.094 0.185 0.000 1.042 82 V CA -0.209 62.292 62.300 0.336 0.000 0.877 82 V CB 1.882 34.051 31.823 0.577 0.000 0.996 82 V HN 1.017 nan 8.190 nan 0.000 0.425 83 G N 1.842 110.708 108.800 0.110 0.000 2.569 83 G HA2 0.706 4.665 3.960 -0.002 0.000 0.300 83 G HA3 0.706 4.665 3.960 -0.002 0.000 0.300 83 G C -1.791 173.139 174.900 0.051 0.000 1.269 83 G CA -0.789 44.255 45.100 -0.093 0.000 0.959 83 G HN 0.695 nan 8.290 nan 0.000 0.478 84 V N 0.015 119.884 119.914 -0.075 0.000 2.709 84 V HA 0.829 4.948 4.120 -0.002 0.000 0.308 84 V C -1.530 174.516 176.094 -0.080 0.000 1.062 84 V CA -0.684 61.632 62.300 0.027 0.000 0.901 84 V CB 1.992 33.872 31.823 0.095 0.000 1.003 84 V HN 0.933 nan 8.190 nan 0.000 0.425 85 E N 4.384 124.556 120.200 -0.047 0.000 2.311 85 E HA 0.332 4.681 4.350 -0.002 0.000 0.281 85 E C -0.335 176.227 176.600 -0.062 0.000 0.905 85 E CA -0.491 55.844 56.400 -0.109 0.000 0.778 85 E CB 1.775 31.369 29.700 -0.176 0.000 1.240 85 E HN 0.534 nan 8.360 nan 0.000 0.410 86 I N 2.549 123.083 120.570 -0.060 0.000 2.546 86 I HA 0.105 4.274 4.170 -0.002 0.000 0.255 86 I C 0.543 176.657 176.117 -0.005 0.000 1.163 86 I CA 0.870 62.176 61.300 0.009 0.000 1.457 86 I CB 0.187 38.221 38.000 0.056 0.000 1.092 86 I HN 0.392 nan 8.210 nan 0.000 0.434 87 S N 0.389 116.022 115.700 -0.113 0.000 2.430 87 S HA 0.085 4.554 4.470 -0.002 0.000 0.289 87 S C 1.222 175.645 174.600 -0.294 0.000 1.143 87 S CA -0.440 57.633 58.200 -0.211 0.000 1.067 87 S CB 0.359 63.236 63.200 -0.538 0.000 0.964 87 S HN 0.442 nan 8.310 nan 0.000 0.485 88 E N 4.399 124.511 120.200 -0.147 0.000 2.153 88 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 88 E C 1.403 177.827 176.600 -0.293 0.000 0.988 88 E CA 1.209 57.498 56.400 -0.185 0.000 0.811 88 E CB -0.047 29.648 29.700 -0.007 0.000 0.746 88 E HN 0.896 nan 8.360 nan 0.000 0.466 89 I N 0.596 121.025 120.570 -0.234 0.000 2.226 89 I HA -0.189 3.979 4.170 -0.002 0.000 0.245 89 I C 2.526 178.386 176.117 -0.428 0.000 1.100 89 I CA 1.152 62.330 61.300 -0.203 0.000 1.374 89 I CB -0.605 37.391 38.000 -0.006 0.000 1.057 89 I HN 0.267 nan 8.210 nan 0.000 0.413 90 G N 1.239 109.471 108.800 -0.948 0.000 2.446 90 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 90 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 90 G C 1.694 176.196 174.900 -0.664 0.000 1.168 90 G CA 0.725 44.970 45.100 -1.425 0.000 0.771 90 G HN 0.313 nan 8.290 nan 0.000 0.551 91 I N 0.077 120.314 120.570 -0.554 0.000 2.179 91 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 91 I C 3.067 178.956 176.117 -0.380 0.000 1.088 91 I CA 1.033 62.070 61.300 -0.438 0.000 1.357 91 I CB -0.192 37.537 38.000 -0.451 0.000 1.051 91 I HN 0.102 nan 8.210 nan 0.000 0.409 92 R N 0.406 120.658 120.500 -0.414 0.000 2.115 92 R HA -0.157 4.182 4.340 -0.002 0.000 0.230 92 R C 2.120 178.332 176.300 -0.146 0.000 1.111 92 R CA 1.150 57.075 56.100 -0.292 0.000 0.976 92 R CB -0.243 29.950 30.300 -0.178 0.000 0.870 92 R HN 0.433 nan 8.270 nan 0.000 0.445 93 E N -0.011 120.101 120.200 -0.147 0.000 2.150 93 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 93 E C 1.561 178.102 176.600 -0.098 0.000 0.985 93 E CA 0.832 57.186 56.400 -0.076 0.000 0.814 93 E CB -0.081 29.606 29.700 -0.021 0.000 0.752 93 E HN 0.203 nan 8.360 nan 0.000 0.466 94 F N 0.492 120.262 119.950 -0.300 0.000 2.069 94 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 94 F C 1.700 177.281 175.800 -0.365 0.000 1.113 94 F CA 1.561 59.335 58.000 -0.378 0.000 1.214 94 F CB -0.339 38.299 39.000 -0.603 0.000 0.978 94 F HN -0.048 nan 8.300 nan 0.000 0.474 95 F N 0.597 120.389 119.950 -0.263 0.000 2.186 95 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 95 F C 2.588 178.266 175.800 -0.204 0.000 1.090 95 F CA 1.183 58.995 58.000 -0.314 0.000 1.307 95 F CB -1.475 37.260 39.000 -0.442 0.000 1.019 95 F HN 0.101 nan 8.300 nan 0.000 0.489 96 A N -0.150 122.684 122.820 0.023 0.000 1.902 96 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 96 A C 2.134 179.690 177.584 -0.047 0.000 1.181 96 A CA 1.738 53.793 52.037 0.030 0.000 0.623 96 A CB -0.708 18.316 19.000 0.041 0.000 0.818 96 A HN 0.418 nan 8.150 nan 0.000 0.443 97 E N -0.607 119.519 120.200 -0.123 0.000 2.152 97 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 97 E C 1.557 178.059 176.600 -0.162 0.000 0.983 97 E CA 0.859 57.190 56.400 -0.116 0.000 0.818 97 E CB -0.023 29.613 29.700 -0.108 0.000 0.758 97 E HN 0.515 nan 8.360 nan 0.000 0.467 98 Q N 0.374 119.981 119.800 -0.321 0.000 2.360 98 Q HA 0.008 4.347 4.340 -0.002 0.000 0.202 98 Q C -0.020 175.902 176.000 -0.130 0.000 0.915 98 Q CA 0.040 55.660 55.803 -0.306 0.000 0.943 98 Q CB 0.089 28.430 28.738 -0.661 0.000 1.064 98 Q HN 0.163 nan 8.270 nan 0.000 0.511 99 N N 0.297 118.959 118.700 -0.064 0.000 2.727 99 N HA -0.186 4.552 4.740 -0.002 0.000 0.251 99 N C -1.567 173.979 175.510 0.060 0.000 1.040 99 N CA 0.346 53.404 53.050 0.014 0.000 0.712 99 N CB -1.246 37.248 38.487 0.011 0.000 0.912 99 N HN 0.227 nan 8.380 nan 0.000 0.545 100 L N 0.341 121.638 121.223 0.124 0.000 2.386 100 L HA 0.499 4.838 4.340 -0.002 0.000 0.271 100 L C 0.382 177.409 176.870 0.262 0.000 0.993 100 L CA -0.839 54.122 54.840 0.202 0.000 0.819 100 L CB 1.970 44.220 42.059 0.318 0.000 1.294 100 L HN 0.044 nan 8.230 nan 0.000 0.414 101 S N 1.219 117.016 115.700 0.163 0.000 2.617 101 S HA 0.611 5.080 4.470 -0.002 0.000 0.269 101 S C -1.080 173.560 174.600 0.066 0.000 1.292 101 S CA -0.277 57.980 58.200 0.095 0.000 1.010 101 S CB 0.947 64.150 63.200 0.005 0.000 0.944 101 S HN 0.458 nan 8.310 nan 0.000 0.536 102 Y N -1.957 118.196 120.300 -0.246 0.000 2.624 102 Y HA 0.674 5.223 4.550 -0.002 0.000 0.334 102 Y C -0.408 175.363 175.900 -0.215 0.000 1.155 102 Y CA -1.356 56.501 58.100 -0.404 0.000 1.046 102 Y CB 0.301 38.133 38.460 -1.048 0.000 1.316 102 Y HN 0.637 nan 8.280 nan 0.000 0.457 103 T N -1.192 113.312 114.554 -0.083 0.000 2.952 103 T HA 0.636 4.985 4.350 -0.002 0.000 0.286 103 T C -0.912 173.772 174.700 -0.027 0.000 1.024 103 T CA -0.717 61.325 62.100 -0.098 0.000 1.029 103 T CB 2.298 71.115 68.868 -0.086 0.000 1.094 103 T HN 0.936 nan 8.240 nan 0.000 0.515 104 E N 0.191 120.321 120.200 -0.118 0.000 2.248 104 E HA 0.458 4.807 4.350 -0.002 0.000 0.267 104 E C -1.413 175.025 176.600 -0.268 0.000 0.877 104 E CA -0.652 55.566 56.400 -0.304 0.000 0.759 104 E CB 1.710 31.273 29.700 -0.228 0.000 1.182 104 E HN 0.784 nan 8.360 nan 0.000 0.418 105 E N 3.716 123.714 120.200 -0.336 0.000 2.331 105 E HA 0.354 4.703 4.350 -0.002 0.000 0.275 105 E C -2.562 173.910 176.600 -0.213 0.000 0.895 105 E CA -2.260 54.012 56.400 -0.214 0.000 0.753 105 E CB 2.364 31.967 29.700 -0.161 0.000 1.216 105 E HN 0.405 nan 8.360 nan 0.000 0.434 106 P HA 0.046 nan 4.420 nan 0.000 0.269 106 P C -0.635 176.627 177.300 -0.065 0.000 1.215 106 P CA -0.139 62.907 63.100 -0.089 0.000 0.780 106 P CB 0.904 32.575 31.700 -0.049 0.000 0.898 107 L N 2.096 123.301 121.223 -0.028 0.000 2.295 107 L HA 0.286 4.625 4.340 -0.002 0.000 0.281 107 L C 1.406 178.290 176.870 0.023 0.000 1.018 107 L CA -0.537 54.313 54.840 0.016 0.000 0.841 107 L CB 1.422 43.521 42.059 0.067 0.000 1.218 107 L HN 0.429 nan 8.230 nan 0.000 0.424 108 A N 2.940 125.770 122.820 0.017 0.000 2.067 108 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 108 A C 1.622 179.220 177.584 0.023 0.000 1.158 108 A CA 1.151 53.198 52.037 0.016 0.000 0.661 108 A CB -0.099 18.907 19.000 0.009 0.000 0.801 108 A HN 0.833 nan 8.150 nan 0.000 0.452 109 E N -0.592 119.627 120.200 0.032 0.000 2.347 109 E HA 0.112 4.461 4.350 -0.002 0.000 0.196 109 E C -0.090 176.531 176.600 0.035 0.000 1.008 109 E CA 0.591 57.010 56.400 0.031 0.000 0.852 109 E CB -0.013 29.706 29.700 0.032 0.000 0.783 109 E HN 0.657 nan 8.360 nan 0.000 0.505 110 I N 0.717 121.313 120.570 0.044 0.000 2.468 110 I HA 0.324 4.492 4.170 -0.002 0.000 0.284 110 I C -0.614 175.531 176.117 0.047 0.000 1.038 110 I CA -1.288 60.042 61.300 0.050 0.000 1.083 110 I CB 1.756 39.796 38.000 0.066 0.000 1.223 110 I HN -0.107 nan 8.210 nan 0.000 0.443 111 A N 4.418 127.263 122.820 0.042 0.000 2.566 111 A HA 0.400 4.719 4.320 -0.002 0.000 0.245 111 A C 1.412 179.024 177.584 0.046 0.000 1.056 111 A CA 1.066 53.126 52.037 0.039 0.000 0.757 111 A CB -0.455 18.567 19.000 0.036 0.000 0.979 111 A HN 1.384 nan 8.150 nan 0.000 0.508 112 G N 0.971 109.795 108.800 0.040 0.000 2.205 112 G HA2 0.106 4.065 3.960 -0.002 0.000 0.261 112 G HA3 0.106 4.065 3.960 -0.002 0.000 0.261 112 G C 0.621 175.553 174.900 0.053 0.000 0.980 112 G CA 0.697 45.825 45.100 0.046 0.000 0.632 112 G HN 2.203 nan 8.290 nan 0.000 0.533 113 A N -0.349 122.503 122.820 0.053 0.000 2.271 113 A HA 0.820 5.138 4.320 -0.002 0.000 0.288 113 A C 0.325 177.921 177.584 0.021 0.000 1.094 113 A CA 0.326 52.401 52.037 0.064 0.000 0.828 113 A CB 0.752 19.803 19.000 0.085 0.000 1.091 113 A HN 0.478 nan 8.150 nan 0.000 0.493 114 K N -0.481 119.921 120.400 0.004 0.000 2.508 114 K HA 0.608 4.927 4.320 -0.002 0.000 0.260 114 K C -1.799 174.671 176.600 -0.218 0.000 0.949 114 K CA -0.687 55.502 56.287 -0.163 0.000 0.834 114 K CB 2.513 34.855 32.500 -0.263 0.000 1.365 114 K HN 0.465 nan 8.250 nan 0.000 0.437 115 V N 3.057 122.725 119.914 -0.411 0.000 2.540 115 V HA 0.590 4.709 4.120 -0.002 0.000 0.302 115 V C -1.832 173.954 176.094 -0.514 0.000 1.035 115 V CA -0.592 61.434 62.300 -0.456 0.000 0.873 115 V CB 0.866 32.313 31.823 -0.626 0.000 0.992 115 V HN 0.603 nan 8.190 nan 0.000 0.428 116 F N 5.871 125.766 119.950 -0.091 0.000 2.402 116 F HA 0.630 5.156 4.527 -0.002 0.000 0.355 116 F C 0.375 176.187 175.800 0.020 0.000 1.123 116 F CA -0.520 57.487 58.000 0.013 0.000 1.021 116 F CB 1.686 40.754 39.000 0.114 0.000 1.160 116 F HN 0.280 nan 8.300 nan 0.000 0.451 117 K N 1.804 122.254 120.400 0.083 0.000 2.324 117 K HA 0.499 4.817 4.320 -0.002 0.000 0.253 117 K C -0.324 176.277 176.600 0.003 0.000 0.932 117 K CA -0.949 55.386 56.287 0.082 0.000 0.799 117 K CB 2.034 34.550 32.500 0.027 0.000 1.154 117 K HN 0.653 nan 8.250 nan 0.000 0.425 118 S N 0.707 116.489 115.700 0.137 0.000 2.576 118 S HA -0.015 4.454 4.470 -0.002 0.000 0.272 118 S C 0.961 175.604 174.600 0.072 0.000 1.352 118 S CA -0.415 57.863 58.200 0.130 0.000 1.021 118 S CB 1.165 64.547 63.200 0.302 0.000 0.887 118 S HN 0.554 nan 8.310 nan 0.000 0.542 119 S N 1.569 117.302 115.700 0.054 0.000 2.383 119 S HA -0.078 4.391 4.470 -0.002 0.000 0.229 119 S C 1.638 176.261 174.600 0.039 0.000 1.030 119 S CA 1.464 59.680 58.200 0.026 0.000 1.002 119 S CB -0.427 62.784 63.200 0.018 0.000 0.829 119 S HN 0.768 nan 8.310 nan 0.000 0.467 120 S N -0.522 115.216 115.700 0.064 0.000 2.597 120 S HA 0.426 4.894 4.470 -0.002 0.000 0.224 120 S C 1.332 175.975 174.600 0.072 0.000 0.955 120 S CA 0.407 58.642 58.200 0.059 0.000 0.933 120 S CB 0.633 63.868 63.200 0.059 0.000 0.788 120 S HN 0.709 nan 8.310 nan 0.000 0.488 121 G N 1.097 109.950 108.800 0.088 0.000 2.195 121 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 121 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 121 G C 1.038 176.014 174.900 0.127 0.000 0.984 121 G CA 0.492 45.650 45.100 0.096 0.000 0.633 121 G HN 0.460 nan 8.290 nan 0.000 0.525 122 S N -0.280 115.507 115.700 0.146 0.000 2.402 122 S HA 0.229 4.698 4.470 -0.002 0.000 0.229 122 S C 0.988 175.702 174.600 0.189 0.000 1.021 122 S CA 1.055 59.352 58.200 0.163 0.000 0.974 122 S CB 0.009 63.309 63.200 0.166 0.000 0.800 122 S HN 0.569 nan 8.310 nan 0.000 0.484 123 I N 1.052 121.754 120.570 0.220 0.000 2.447 123 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 123 I C -0.989 175.278 176.117 0.249 0.000 1.023 123 I CA -0.249 61.179 61.300 0.215 0.000 1.083 123 I CB 2.156 40.302 38.000 0.243 0.000 1.245 123 I HN -0.135 nan 8.210 nan 0.000 0.434 124 S N 7.363 123.180 115.700 0.195 0.000 2.530 124 S HA 0.607 5.076 4.470 -0.002 0.000 0.322 124 S C -0.433 174.260 174.600 0.155 0.000 1.085 124 S CA -0.594 57.707 58.200 0.169 0.000 1.096 124 S CB 1.119 64.421 63.200 0.170 0.000 0.988 124 S HN 0.369 nan 8.310 nan 0.000 0.466 125 L N 3.840 125.142 121.223 0.133 0.000 2.298 125 L HA 0.476 4.815 4.340 -0.002 0.000 0.284 125 L C -1.186 175.751 176.870 0.112 0.000 1.013 125 L CA -0.799 54.108 54.840 0.113 0.000 0.824 125 L CB 0.509 42.582 42.059 0.023 0.000 1.221 125 L HN 0.602 nan 8.230 nan 0.000 0.418 126 Y N 1.811 122.180 120.300 0.116 0.000 2.336 126 Y HA 0.115 4.664 4.550 -0.002 0.000 0.335 126 Y C 0.546 176.508 175.900 0.104 0.000 1.046 126 Y CA -0.151 58.017 58.100 0.113 0.000 1.198 126 Y CB 1.278 39.794 38.460 0.094 0.000 1.182 126 Y HN 0.525 nan 8.280 nan 0.000 0.502 127 C N 6.534 125.976 119.300 0.237 0.000 2.135 127 C HA 0.740 5.198 4.460 -0.002 0.000 0.345 127 C C -0.040 175.045 174.990 0.157 0.000 1.067 127 C CA -0.705 58.430 59.018 0.195 0.000 1.517 127 C CB -2.800 25.122 27.740 0.304 0.000 1.923 127 C HN 0.943 nan 8.230 nan 0.000 0.466 128 C N 2.741 122.118 119.300 0.128 0.000 3.216 128 C HA 0.693 5.152 4.460 -0.002 0.000 0.346 128 C C -0.219 174.815 174.990 0.073 0.000 1.384 128 C CA -0.597 58.487 59.018 0.110 0.000 1.208 128 C CB 0.721 28.537 27.740 0.126 0.000 1.483 128 C HN 0.675 nan 8.230 nan 0.000 0.453 129 S N -0.156 115.590 115.700 0.078 0.000 2.565 129 S HA 0.348 4.817 4.470 -0.002 0.000 0.276 129 S C 0.923 175.510 174.600 -0.021 0.000 1.326 129 S CA -0.102 58.130 58.200 0.053 0.000 1.045 129 S CB 0.289 63.580 63.200 0.153 0.000 0.918 129 S HN 1.041 nan 8.310 nan 0.000 0.505 130 I N 4.008 124.478 120.570 -0.167 0.000 2.423 130 I HA -0.141 4.028 4.170 -0.002 0.000 0.254 130 I C 0.757 176.723 176.117 -0.251 0.000 1.151 130 I CA 1.522 62.677 61.300 -0.243 0.000 1.421 130 I CB -0.100 37.696 38.000 -0.341 0.000 1.079 130 I HN 0.750 nan 8.210 nan 0.000 0.431 131 F N 0.462 120.445 119.950 0.054 0.000 2.502 131 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 131 F C 1.989 177.800 175.800 0.017 0.000 1.111 131 F CA 0.725 58.748 58.000 0.037 0.000 1.445 131 F CB -0.446 38.584 39.000 0.049 0.000 1.081 131 F HN 0.144 nan 8.300 nan 0.000 0.558 132 D N -0.706 119.778 120.400 0.139 0.000 2.355 132 D HA 0.006 4.645 4.640 -0.002 0.000 0.206 132 D C 2.269 178.586 176.300 0.028 0.000 1.010 132 D CA 0.197 54.249 54.000 0.087 0.000 0.875 132 D CB -0.099 40.756 40.800 0.091 0.000 0.966 132 D HN 0.147 nan 8.370 nan 0.000 0.512 133 L N 1.749 122.966 121.223 -0.010 0.000 2.051 133 L HA -0.120 4.219 4.340 -0.002 0.000 0.214 133 L C -0.915 175.893 176.870 -0.103 0.000 1.076 133 L CA 2.087 56.880 54.840 -0.078 0.000 0.758 133 L CB -1.320 40.666 42.059 -0.121 0.000 0.890 133 L HN -0.049 nan 8.230 nan 0.000 0.433 134 P HA -0.206 nan 4.420 nan 0.000 0.217 134 P C 1.308 178.575 177.300 -0.056 0.000 1.151 134 P CA 1.520 64.572 63.100 -0.080 0.000 0.849 134 P CB -0.171 31.499 31.700 -0.051 0.000 0.787 135 R N -0.684 119.800 120.500 -0.026 0.000 2.200 135 R HA -0.034 4.305 4.340 -0.002 0.000 0.234 135 R C 1.897 178.189 176.300 -0.013 0.000 1.127 135 R CA 1.400 57.493 56.100 -0.011 0.000 0.989 135 R CB -0.897 29.409 30.300 0.010 0.000 0.869 135 R HN 0.191 nan 8.270 nan 0.000 0.459 136 A N 1.163 123.965 122.820 -0.030 0.000 2.251 136 A HA 0.005 4.324 4.320 -0.002 0.000 0.209 136 A C 0.092 177.653 177.584 -0.039 0.000 1.187 136 A CA -0.255 51.773 52.037 -0.015 0.000 0.823 136 A CB -0.063 18.919 19.000 -0.028 0.000 0.846 136 A HN 0.335 nan 8.150 nan 0.000 0.486 137 N N 0.009 118.668 118.700 -0.067 0.000 2.669 137 N HA -0.190 4.549 4.740 -0.002 0.000 0.266 137 N C 0.550 176.010 175.510 -0.084 0.000 1.024 137 N CA 1.115 54.122 53.050 -0.072 0.000 0.766 137 N CB -1.301 37.160 38.487 -0.042 0.000 0.898 137 N HN 0.878 nan 8.380 nan 0.000 0.548 138 I N -2.982 117.506 120.570 -0.137 0.000 3.684 138 I HA 0.218 4.387 4.170 -0.002 0.000 0.304 138 I C 1.269 177.293 176.117 -0.155 0.000 1.278 138 I CA 0.395 61.614 61.300 -0.134 0.000 1.272 138 I CB -0.043 37.813 38.000 -0.239 0.000 1.029 138 I HN 0.395 nan 8.210 nan 0.000 0.458 139 G N 1.862 110.559 108.800 -0.171 0.000 2.568 139 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.222 139 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.222 139 G C -0.668 174.031 174.900 -0.335 0.000 1.321 139 G CA -0.308 44.646 45.100 -0.243 0.000 0.893 139 G HN 0.448 nan 8.290 nan 0.000 0.569 140 K N -1.092 119.022 120.400 -0.476 0.000 2.480 140 K HA 0.728 5.047 4.320 -0.002 0.000 0.258 140 K C -1.455 174.743 176.600 -0.669 0.000 0.990 140 K CA -0.683 55.364 56.287 -0.399 0.000 0.857 140 K CB 1.994 34.379 32.500 -0.191 0.000 1.384 140 K HN 0.322 nan 8.250 nan 0.000 0.446 141 F N 0.228 120.100 119.950 -0.130 0.000 2.563 141 F HA 0.248 4.773 4.527 -0.002 0.000 0.316 141 F C 1.028 176.807 175.800 -0.035 0.000 1.076 141 F CA -0.720 57.235 58.000 -0.074 0.000 0.921 141 F CB 1.624 40.578 39.000 -0.078 0.000 1.209 141 F HN 0.501 nan 8.300 nan 0.000 0.462 142 D N 0.546 121.038 120.400 0.153 0.000 2.249 142 D HA 0.046 4.685 4.640 -0.002 0.000 0.205 142 D C 0.517 176.881 176.300 0.107 0.000 0.962 142 D CA 1.058 55.121 54.000 0.106 0.000 0.860 142 D CB 0.443 41.270 40.800 0.044 0.000 0.955 142 D HN 0.213 nan 8.370 nan 0.000 0.505 143 R N 0.098 120.666 120.500 0.113 0.000 2.698 143 R HA 0.578 4.916 4.340 -0.002 0.000 0.275 143 R C -0.711 175.674 176.300 0.140 0.000 1.001 143 R CA -0.554 55.585 56.100 0.065 0.000 0.896 143 R CB 2.316 32.492 30.300 -0.208 0.000 1.218 143 R HN -0.082 nan 8.270 nan 0.000 0.462 144 I N 1.191 121.909 120.570 0.248 0.000 2.582 144 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 144 I C -0.704 175.566 176.117 0.254 0.000 1.066 144 I CA -0.742 60.627 61.300 0.115 0.000 1.053 144 I CB 2.869 40.791 38.000 -0.131 0.000 1.241 144 I HN 0.440 nan 8.210 nan 0.000 0.421 145 W N 7.173 128.300 121.300 -0.288 0.000 2.362 145 W HA 0.378 5.037 4.660 -0.001 0.000 0.316 145 W C -1.581 174.665 176.519 -0.455 0.000 1.024 145 W CA -0.370 56.697 57.345 -0.462 0.000 1.270 145 W CB 1.494 30.413 29.460 -0.902 0.000 1.273 145 W HN 0.476 nan 8.180 nan 0.000 0.424 146 D N 6.665 126.516 120.400 -0.916 0.000 2.461 146 D HA 0.259 4.898 4.640 -0.002 0.000 0.240 146 D C -1.016 174.634 176.300 -1.084 0.000 1.094 146 D CA -0.108 53.441 54.000 -0.752 0.000 0.868 146 D CB 1.031 41.729 40.800 -0.169 0.000 1.062 146 D HN 0.358 nan 8.370 nan 0.000 0.530 147 R N 2.124 122.027 120.500 -0.996 0.000 2.621 147 R HA 0.480 4.819 4.340 -0.002 0.000 0.284 147 R C 0.421 176.570 176.300 -0.251 0.000 0.998 147 R CA -0.041 55.689 56.100 -0.617 0.000 0.895 147 R CB 1.414 31.327 30.300 -0.645 0.000 1.195 147 R HN 0.545 nan 8.270 nan 0.000 0.450 148 G N 2.189 110.922 108.800 -0.111 0.000 2.258 148 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.274 148 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.274 148 G C 0.255 175.061 174.900 -0.156 0.000 1.021 148 G CA 0.994 46.060 45.100 -0.056 0.000 0.798 148 G HN 0.873 nan 8.290 nan 0.000 0.507 149 A N -1.273 121.438 122.820 -0.181 0.000 2.007 149 A HA 0.655 4.974 4.320 -0.002 0.000 0.200 149 A C 1.971 179.382 177.584 -0.289 0.000 2.019 149 A CA 1.194 53.101 52.037 -0.217 0.000 1.002 149 A CB -0.435 18.452 19.000 -0.188 0.000 1.213 149 A HN 1.166 nan 8.150 nan 0.000 0.635 150 L N 1.279 122.342 121.223 -0.267 0.000 2.079 150 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 150 L C 2.191 178.954 176.870 -0.178 0.000 1.081 150 L CA 2.764 57.374 54.840 -0.385 0.000 0.752 150 L CB -0.412 41.565 42.059 -0.137 0.000 0.896 150 L HN 0.475 nan 8.230 nan 0.000 0.433 151 V N -3.264 116.631 119.914 -0.032 0.000 3.380 151 V HA 0.182 4.300 4.120 -0.002 0.000 0.268 151 V C 2.128 178.405 176.094 0.305 0.000 1.168 151 V CA 1.012 63.410 62.300 0.163 0.000 1.156 151 V CB -1.311 30.618 31.823 0.177 0.000 0.785 151 V HN 0.398 nan 8.190 nan 0.000 0.487 152 A N 0.048 122.976 122.820 0.180 0.000 2.044 152 A HA 0.395 4.714 4.320 -0.002 0.000 0.213 152 A C 1.146 178.977 177.584 0.410 0.000 1.169 152 A CA 0.078 52.298 52.037 0.305 0.000 0.724 152 A CB -0.170 18.804 19.000 -0.044 0.000 0.840 152 A HN 0.425 nan 8.150 nan 0.000 0.463 153 I N 2.237 122.898 120.570 0.153 0.000 2.752 153 I HA -0.033 4.136 4.170 -0.002 0.000 0.287 153 I C -0.416 175.755 176.117 0.089 0.000 1.188 153 I CA -0.073 61.302 61.300 0.125 0.000 1.427 153 I CB -0.186 37.743 38.000 -0.119 0.000 1.365 153 I HN 0.270 nan 8.210 nan 0.000 0.585 154 N N 8.517 127.231 118.700 0.024 0.000 2.412 154 N HA 0.012 4.751 4.740 -0.002 0.000 0.254 154 N C -1.610 173.583 175.510 -0.528 0.000 1.232 154 N CA -1.031 51.795 53.050 -0.373 0.000 0.880 154 N CB 0.265 38.657 38.487 -0.158 0.000 1.076 154 N HN 0.318 nan 8.380 nan 0.000 0.458 155 P HA -0.132 nan 4.420 nan 0.000 0.216 155 P C 1.199 178.079 177.300 -0.700 0.000 1.154 155 P CA 1.453 63.936 63.100 -1.029 0.000 0.865 155 P CB 0.107 31.376 31.700 -0.718 0.000 0.789 156 G N -1.006 107.549 108.800 -0.408 0.000 2.535 156 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 156 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 156 G C 0.869 175.656 174.900 -0.188 0.000 1.122 156 G CA 0.633 45.580 45.100 -0.256 0.000 0.769 156 G HN 0.234 nan 8.290 nan 0.000 0.549 157 D N -0.953 119.352 120.400 -0.158 0.000 2.402 157 D HA 0.118 4.757 4.640 -0.002 0.000 0.216 157 D C 1.327 177.730 176.300 0.172 0.000 1.128 157 D CA -0.208 53.764 54.000 -0.048 0.000 0.833 157 D CB -0.036 40.726 40.800 -0.064 0.000 0.971 157 D HN 0.458 nan 8.370 nan 0.000 0.503 158 H N 0.675 119.733 119.070 -0.020 0.000 2.353 158 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 158 H C 1.331 176.678 175.328 0.031 0.000 1.090 158 H CA 0.780 56.833 56.048 0.008 0.000 1.327 158 H CB 0.632 30.352 29.762 -0.071 0.000 1.383 158 H HN 0.119 nan 8.280 nan 0.000 0.508 159 D N 0.452 120.920 120.400 0.112 0.000 2.117 159 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 159 D C 2.227 178.559 176.300 0.054 0.000 0.987 159 D CA 0.767 54.782 54.000 0.024 0.000 0.829 159 D CB -0.125 40.668 40.800 -0.012 0.000 0.961 159 D HN 0.306 nan 8.370 nan 0.000 0.460 160 R N -0.271 120.288 120.500 0.099 0.000 2.092 160 R HA -0.173 4.166 4.340 -0.002 0.000 0.231 160 R C 2.388 178.855 176.300 0.279 0.000 1.119 160 R CA 0.862 57.045 56.100 0.139 0.000 0.970 160 R CB -0.313 30.027 30.300 0.067 0.000 0.864 160 R HN 0.197 nan 8.270 nan 0.000 0.440 161 Y N 0.427 120.893 120.300 0.277 0.000 2.181 161 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 161 Y C 2.029 177.982 175.900 0.088 0.000 1.146 161 Y CA 1.664 59.891 58.100 0.212 0.000 1.164 161 Y CB -0.326 38.261 38.460 0.211 0.000 0.982 161 Y HN 0.164 nan 8.280 nan 0.000 0.515 162 A N 0.075 122.958 122.820 0.106 0.000 1.933 162 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 162 A C 1.876 179.429 177.584 -0.052 0.000 1.175 162 A CA 1.899 53.889 52.037 -0.078 0.000 0.628 162 A CB -0.747 17.970 19.000 -0.471 0.000 0.814 162 A HN 0.547 nan 8.150 nan 0.000 0.444 163 D N 0.107 120.482 120.400 -0.042 0.000 2.117 163 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 163 D C 1.851 178.104 176.300 -0.077 0.000 0.987 163 D CA 1.098 55.073 54.000 -0.043 0.000 0.829 163 D CB -0.324 40.465 40.800 -0.019 0.000 0.961 163 D HN 0.535 nan 8.370 nan 0.000 0.460 164 I N 0.806 121.318 120.570 -0.096 0.000 2.202 164 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 164 I C 2.260 178.220 176.117 -0.262 0.000 1.091 164 I CA 0.494 61.695 61.300 -0.165 0.000 1.368 164 I CB -0.070 37.830 38.000 -0.166 0.000 1.058 164 I HN -0.030 nan 8.210 nan 0.000 0.410 165 I N 0.865 121.231 120.570 -0.339 0.000 2.163 165 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 165 I C 2.576 178.491 176.117 -0.337 0.000 1.085 165 I CA 1.889 62.949 61.300 -0.401 0.000 1.347 165 I CB -1.038 36.691 38.000 -0.450 0.000 1.044 165 I HN 0.262 nan 8.210 nan 0.000 0.408 166 L N 0.758 121.872 121.223 -0.182 0.000 2.127 166 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 166 L C 2.616 179.362 176.870 -0.207 0.000 1.089 166 L CA 1.638 56.364 54.840 -0.189 0.000 0.757 166 L CB -0.667 41.367 42.059 -0.041 0.000 0.899 166 L HN 0.343 nan 8.230 nan 0.000 0.434 167 S N -0.626 114.968 115.700 -0.177 0.000 2.515 167 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 167 S C 1.677 176.172 174.600 -0.175 0.000 0.987 167 S CA 0.447 58.556 58.200 -0.151 0.000 0.936 167 S CB -0.258 62.867 63.200 -0.125 0.000 0.766 167 S HN 0.429 nan 8.310 nan 0.000 0.528 168 L N 0.316 121.401 121.223 -0.230 0.000 2.585 168 L HA 0.407 4.745 4.340 -0.002 0.000 0.226 168 L C 0.108 176.898 176.870 -0.135 0.000 1.113 168 L CA -0.013 54.709 54.840 -0.196 0.000 0.876 168 L CB -0.059 41.778 42.059 -0.371 0.000 1.072 168 L HN 0.242 nan 8.230 nan 0.000 0.468 169 L N 0.454 121.524 121.223 -0.255 0.000 2.305 169 L HA 0.278 4.616 4.340 -0.002 0.000 0.281 169 L C 0.682 177.463 176.870 -0.147 0.000 1.085 169 L CA -0.301 54.358 54.840 -0.301 0.000 0.813 169 L CB 0.923 42.493 42.059 -0.816 0.000 1.157 169 L HN 0.100 nan 8.230 nan 0.000 0.436 170 R N 1.039 121.523 120.500 -0.027 0.000 2.840 170 R HA 0.039 4.378 4.340 -0.002 0.000 0.282 170 R C 1.332 177.717 176.300 0.142 0.000 1.133 170 R CA -0.380 55.739 56.100 0.031 0.000 1.208 170 R CB 0.453 30.775 30.300 0.036 0.000 1.160 170 R HN 0.340 nan 8.270 nan 0.000 0.576 171 K N 0.781 121.256 120.400 0.124 0.000 2.097 171 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 171 K C 0.113 176.845 176.600 0.220 0.000 1.050 171 K CA 1.366 57.749 56.287 0.162 0.000 0.938 171 K CB -0.188 32.360 32.500 0.080 0.000 0.718 171 K HN 0.547 nan 8.250 nan 0.000 0.442 172 E N -0.104 120.192 120.200 0.160 0.000 2.151 172 E HA 0.505 4.854 4.350 -0.002 0.000 0.275 172 E C -0.609 176.091 176.600 0.168 0.000 0.936 172 E CA -0.648 55.792 56.400 0.066 0.000 0.777 172 E CB 1.069 30.774 29.700 0.010 0.000 1.108 172 E HN 0.309 nan 8.360 nan 0.000 0.401 173 F N -0.991 118.969 119.950 0.017 0.000 2.711 173 F HA 0.456 4.982 4.527 -0.002 0.000 0.313 173 F C -1.328 174.502 175.800 0.050 0.000 1.141 173 F CA -1.185 56.828 58.000 0.021 0.000 0.941 173 F CB 1.345 40.361 39.000 0.027 0.000 1.349 173 F HN 0.139 nan 8.300 nan 0.000 0.464 174 Q N 1.165 121.121 119.800 0.259 0.000 2.337 174 Q HA 0.363 4.702 4.340 -0.002 0.000 0.270 174 Q C -2.241 174.122 176.000 0.605 0.000 1.043 174 Q CA -0.957 55.037 55.803 0.319 0.000 0.794 174 Q CB 3.229 32.105 28.738 0.231 0.000 1.281 174 Q HN 0.721 nan 8.270 nan 0.000 0.446 175 Y N 3.020 123.572 120.300 0.420 0.000 2.332 175 Y HA 0.431 4.979 4.550 -0.002 0.000 0.326 175 Y C -1.852 174.128 175.900 0.133 0.000 0.978 175 Y CA -1.242 57.011 58.100 0.254 0.000 1.205 175 Y CB 0.732 39.258 38.460 0.110 0.000 1.131 175 Y HN 0.605 nan 8.280 nan 0.000 0.462 176 L N 7.260 128.590 121.223 0.179 0.000 2.272 176 L HA 0.657 4.996 4.340 -0.002 0.000 0.289 176 L C -0.688 175.964 176.870 -0.363 0.000 1.032 176 L CA -0.974 53.790 54.840 -0.128 0.000 0.810 176 L CB 1.586 43.558 42.059 -0.144 0.000 1.205 176 L HN 0.493 nan 8.230 nan 0.000 0.422 177 V N 3.737 123.373 119.914 -0.463 0.000 2.638 177 V HA 0.820 4.938 4.120 -0.002 0.000 0.306 177 V C -0.638 175.260 176.094 -0.327 0.000 1.052 177 V CA -0.296 61.698 62.300 -0.510 0.000 0.885 177 V CB 1.924 33.371 31.823 -0.626 0.000 0.999 177 V HN 0.770 nan 8.190 nan 0.000 0.424 178 A N 6.534 129.121 122.820 -0.388 0.000 2.288 178 A HA 0.871 5.190 4.320 -0.002 0.000 0.320 178 A C -0.469 177.072 177.584 -0.071 0.000 1.217 178 A CA -0.123 51.800 52.037 -0.190 0.000 0.840 178 A CB 1.342 20.209 19.000 -0.222 0.000 1.179 178 A HN 1.859 nan 8.150 nan 0.000 0.504 179 V N 0.551 120.494 119.914 0.047 0.000 3.046 179 V HA 0.840 4.959 4.120 -0.002 0.000 0.316 179 V C -0.647 175.548 176.094 0.168 0.000 1.104 179 V CA -1.051 61.303 62.300 0.090 0.000 1.006 179 V CB 1.591 33.454 31.823 0.067 0.000 1.058 179 V HN 0.684 nan 8.190 nan 0.000 0.440 180 L N 2.385 123.744 121.223 0.226 0.000 2.356 180 L HA 0.672 5.011 4.340 -0.002 0.000 0.277 180 L C 0.107 177.242 176.870 0.442 0.000 0.996 180 L CA -0.358 54.673 54.840 0.319 0.000 0.822 180 L CB 1.907 44.168 42.059 0.336 0.000 1.256 180 L HN 0.893 nan 8.230 nan 0.000 0.413 181 S N 3.302 119.287 115.700 0.475 0.000 2.442 181 S HA 0.742 5.210 4.470 -0.002 0.000 0.297 181 S C -0.917 174.001 174.600 0.530 0.000 1.131 181 S CA -0.286 58.276 58.200 0.602 0.000 1.092 181 S CB 0.486 64.025 63.200 0.564 0.000 0.998 181 S HN 0.497 nan 8.310 nan 0.000 0.478 182 Y N 0.800 121.191 120.300 0.152 0.000 2.725 182 Y HA 0.543 5.092 4.550 -0.002 0.000 0.333 182 Y C -1.108 174.526 175.900 -0.443 0.000 1.242 182 Y CA -1.372 56.544 58.100 -0.306 0.000 1.059 182 Y CB 0.386 38.692 38.460 -0.257 0.000 1.306 182 Y HN 0.437 nan 8.280 nan 0.000 0.454 183 D N 3.501 123.689 120.400 -0.353 0.000 2.344 183 D HA 0.224 4.863 4.640 -0.002 0.000 0.253 183 D C -1.704 174.547 176.300 -0.082 0.000 1.255 183 D CA -2.350 51.530 54.000 -0.199 0.000 0.894 183 D CB 1.363 42.127 40.800 -0.059 0.000 1.067 183 D HN 0.452 nan 8.370 nan 0.000 0.492 184 P HA -0.085 nan 4.420 nan 0.000 0.237 184 P C 1.039 178.380 177.300 0.068 0.000 1.178 184 P CA 0.698 63.747 63.100 -0.085 0.000 0.766 184 P CB -0.004 31.619 31.700 -0.129 0.000 0.876 185 T N -3.575 111.002 114.554 0.037 0.000 3.088 185 T HA 0.076 4.425 4.350 -0.002 0.000 0.259 185 T C 1.360 176.106 174.700 0.077 0.000 1.122 185 T CA 0.485 62.616 62.100 0.051 0.000 1.095 185 T CB -0.386 68.502 68.868 0.034 0.000 0.930 185 T HN -0.059 nan 8.240 nan 0.000 0.508 186 K N 0.969 121.443 120.400 0.125 0.000 2.372 186 K HA 0.198 4.516 4.320 -0.002 0.000 0.200 186 K C 0.074 176.797 176.600 0.206 0.000 1.022 186 K CA -0.038 56.328 56.287 0.132 0.000 1.125 186 K CB 0.013 32.579 32.500 0.110 0.000 0.855 186 K HN 0.661 nan 8.250 nan 0.000 0.524 187 H N -0.525 118.608 119.070 0.106 0.000 3.154 187 H HA 0.347 4.902 4.556 -0.002 0.000 0.330 187 H C -1.666 173.666 175.328 0.007 0.000 1.033 187 H CA -0.448 55.598 56.048 -0.002 0.000 1.393 187 H CB 1.610 31.338 29.762 -0.057 0.000 1.951 187 H HN 0.002 nan 8.280 nan 0.000 0.466 188 A N 3.618 126.068 122.820 -0.617 0.000 2.362 188 A HA 0.524 4.842 4.320 -0.002 0.000 0.276 188 A C 0.872 177.874 177.584 -0.970 0.000 1.153 188 A CA 0.320 52.062 52.037 -0.491 0.000 0.813 188 A CB 0.430 19.246 19.000 -0.308 0.000 1.081 188 A HN 0.760 nan 8.150 nan 0.000 0.507 189 G N 2.053 110.448 108.800 -0.676 0.000 2.611 189 G HA2 0.504 4.463 3.960 -0.002 0.000 0.273 189 G HA3 0.504 4.463 3.960 -0.002 0.000 0.273 189 G C -2.304 171.933 174.900 -1.106 0.000 1.305 189 G CA -1.127 43.387 45.100 -0.976 0.000 1.010 189 G HN 0.623 nan 8.290 nan 0.000 0.509 190 P HA 0.224 nan 4.420 nan 0.000 0.274 190 P C -2.591 174.642 177.300 -0.111 0.000 1.231 190 P CA -1.065 61.685 63.100 -0.584 0.000 0.790 190 P CB 0.916 32.596 31.700 -0.034 0.000 0.951 191 P HA 0.244 nan 4.420 nan 0.000 0.280 191 P C -0.653 176.789 177.300 0.237 0.000 1.244 191 P CA -0.099 63.111 63.100 0.182 0.000 0.784 191 P CB 0.334 32.220 31.700 0.309 0.000 0.913 192 F N 1.510 121.684 119.950 0.373 0.000 2.382 192 F HA 0.159 4.685 4.527 -0.002 0.000 0.331 192 F C 1.161 177.188 175.800 0.377 0.000 1.121 192 F CA -0.275 57.942 58.000 0.362 0.000 1.183 192 F CB 0.089 39.227 39.000 0.230 0.000 1.207 192 F HN 0.298 nan 8.300 nan 0.000 0.555 193 Y N 2.470 122.927 120.300 0.262 0.000 2.605 193 Y HA 0.354 4.903 4.550 -0.002 0.000 0.336 193 Y C -0.543 175.419 175.900 0.104 0.000 1.111 193 Y CA -0.685 57.391 58.100 -0.040 0.000 1.422 193 Y CB 0.013 38.286 38.460 -0.311 0.000 1.193 193 Y HN 0.229 nan 8.280 nan 0.000 0.526 194 V N 10.159 129.895 119.914 -0.295 0.000 2.305 194 V HA 0.307 4.426 4.120 -0.002 0.000 0.275 194 V C -2.106 173.679 176.094 -0.515 0.000 1.020 194 V CA -1.684 60.428 62.300 -0.314 0.000 0.811 194 V CB 1.065 32.823 31.823 -0.107 0.000 1.031 194 V HN 0.689 nan 8.190 nan 0.000 0.439 195 P HA 0.265 nan 4.420 nan 0.000 0.276 195 P C 0.834 178.001 177.300 -0.221 0.000 1.252 195 P CA -0.281 62.552 63.100 -0.446 0.000 0.802 195 P CB 1.287 32.761 31.700 -0.377 0.000 1.035 196 S N 1.019 116.646 115.700 -0.122 0.000 2.387 196 S HA -0.186 4.283 4.470 -0.002 0.000 0.230 196 S C 2.003 176.508 174.600 -0.159 0.000 1.035 196 S CA 1.733 59.830 58.200 -0.171 0.000 1.014 196 S CB -1.047 62.136 63.200 -0.027 0.000 0.836 196 S HN 0.675 nan 8.310 nan 0.000 0.466 197 A N 1.309 124.072 122.820 -0.095 0.000 1.969 197 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 197 A C 2.068 179.601 177.584 -0.086 0.000 1.169 197 A CA 1.684 53.678 52.037 -0.071 0.000 0.635 197 A CB -0.490 18.489 19.000 -0.036 0.000 0.810 197 A HN 0.456 nan 8.150 nan 0.000 0.445 198 E N 0.133 120.267 120.200 -0.110 0.000 2.107 198 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 198 E C 1.798 178.325 176.600 -0.123 0.000 0.982 198 E CA 0.813 57.155 56.400 -0.097 0.000 0.809 198 E CB -0.355 29.293 29.700 -0.087 0.000 0.756 198 E HN 0.565 nan 8.360 nan 0.000 0.459 199 L N 0.571 121.703 121.223 -0.151 0.000 2.017 199 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 199 L C 2.647 179.487 176.870 -0.050 0.000 1.073 199 L CA 1.845 56.622 54.840 -0.105 0.000 0.745 199 L CB -0.480 41.422 42.059 -0.261 0.000 0.894 199 L HN 0.231 nan 8.230 nan 0.000 0.432 200 K N 0.366 120.709 120.400 -0.096 0.000 2.032 200 K HA -0.274 4.045 4.320 -0.002 0.000 0.209 200 K C 2.286 178.865 176.600 -0.035 0.000 1.048 200 K CA 1.645 57.904 56.287 -0.046 0.000 0.927 200 K CB -0.197 32.271 32.500 -0.054 0.000 0.712 200 K HN 0.120 nan 8.250 nan 0.000 0.441 201 R N 0.624 121.086 120.500 -0.063 0.000 2.091 201 R HA -0.120 4.218 4.340 -0.002 0.000 0.238 201 R C 2.397 178.630 176.300 -0.112 0.000 1.136 201 R CA 1.648 57.707 56.100 -0.068 0.000 0.959 201 R CB -0.245 30.017 30.300 -0.064 0.000 0.856 201 R HN 0.289 nan 8.270 nan 0.000 0.437 202 L N -0.956 120.143 121.223 -0.207 0.000 2.072 202 L HA -0.093 4.245 4.340 -0.002 0.000 0.205 202 L C 1.433 178.013 176.870 -0.483 0.000 1.079 202 L CA 1.161 55.727 54.840 -0.457 0.000 0.752 202 L CB -0.089 41.484 42.059 -0.809 0.000 0.906 202 L HN 0.180 nan 8.230 nan 0.000 0.436 203 F N -1.699 118.253 119.950 0.002 0.000 2.728 203 F HA 0.275 4.802 4.527 -0.001 0.000 0.314 203 F C 2.069 177.888 175.800 0.032 0.000 1.094 203 F CA 0.069 58.089 58.000 0.033 0.000 1.217 203 F CB -0.522 38.512 39.000 0.057 0.000 1.056 203 F HN -0.138 nan 8.300 nan 0.000 0.577 204 G N -0.342 108.543 108.800 0.142 0.000 2.422 204 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 204 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 204 G C 1.706 176.659 174.900 0.087 0.000 1.140 204 G CA 1.509 46.667 45.100 0.097 0.000 0.775 204 G HN 0.239 nan 8.290 nan 0.000 0.545 205 T N 0.713 115.312 114.554 0.076 0.000 2.708 205 T HA -0.055 4.293 4.350 -0.002 0.000 0.266 205 T C 2.349 177.102 174.700 0.089 0.000 1.037 205 T CA 1.349 63.487 62.100 0.064 0.000 1.146 205 T CB -0.100 68.793 68.868 0.042 0.000 0.865 205 T HN 0.301 nan 8.240 nan 0.000 0.435 206 K N -0.409 120.068 120.400 0.129 0.000 2.211 206 K HA 0.136 4.454 4.320 -0.002 0.000 0.201 206 K C 0.555 177.281 176.600 0.209 0.000 1.052 206 K CA 0.390 56.772 56.287 0.158 0.000 0.973 206 K CB 0.205 32.808 32.500 0.172 0.000 0.766 206 K HN 0.281 nan 8.250 nan 0.000 0.466 207 C N 1.426 120.861 119.300 0.225 0.000 2.411 207 C HA 0.405 4.863 4.460 -0.002 0.000 0.330 207 C C 0.487 175.555 174.990 0.129 0.000 1.224 207 C CA -1.039 58.118 59.018 0.233 0.000 1.770 207 C CB 1.441 29.357 27.740 0.293 0.000 2.297 207 C HN 0.232 nan 8.230 nan 0.000 0.507 208 S N 2.497 118.241 115.700 0.074 0.000 2.580 208 S HA 0.561 5.030 4.470 -0.002 0.000 0.274 208 S C -0.314 174.317 174.600 0.052 0.000 1.329 208 S CA -0.127 58.100 58.200 0.044 0.000 1.036 208 S CB 0.313 63.519 63.200 0.009 0.000 0.919 208 S HN 0.643 nan 8.310 nan 0.000 0.515 209 M N 2.385 122.018 119.600 0.056 0.000 2.386 209 M HA 0.424 4.903 4.480 -0.002 0.000 0.293 209 M C -0.799 175.569 176.300 0.113 0.000 1.120 209 M CA -0.409 54.937 55.300 0.078 0.000 0.909 209 M CB 2.252 34.884 32.600 0.055 0.000 1.661 209 M HN 0.582 nan 8.290 nan 0.000 0.452 210 Q N 1.887 121.774 119.800 0.145 0.000 2.274 210 Q HA 0.386 4.725 4.340 -0.002 0.000 0.268 210 Q C -1.695 174.319 176.000 0.023 0.000 1.015 210 Q CA -0.547 55.307 55.803 0.085 0.000 0.775 210 Q CB 2.476 31.231 28.738 0.028 0.000 1.256 210 Q HN 0.960 nan 8.270 nan 0.000 0.442 211 C N 6.170 125.416 119.300 -0.090 0.000 2.540 211 C HA 0.287 4.746 4.460 -0.002 0.000 0.377 211 C C 1.371 176.184 174.990 -0.296 0.000 1.274 211 C CA -0.307 58.422 59.018 -0.481 0.000 1.718 211 C CB -1.140 26.349 27.740 -0.419 0.000 2.391 211 C HN 1.027 nan 8.230 nan 0.000 0.565 212 L N 3.777 124.804 121.223 -0.327 0.000 2.307 212 L HA 0.294 4.633 4.340 -0.002 0.000 0.211 212 L C 0.893 177.693 176.870 -0.116 0.000 1.099 212 L CA 0.935 55.652 54.840 -0.205 0.000 0.816 212 L CB -0.193 41.648 42.059 -0.363 0.000 0.952 212 L HN 0.653 nan 8.230 nan 0.000 0.455 213 E N -0.199 119.906 120.200 -0.158 0.000 2.363 213 E HA 0.290 4.638 4.350 -0.002 0.000 0.281 213 E C -1.337 175.220 176.600 -0.072 0.000 0.953 213 E CA -0.280 56.092 56.400 -0.047 0.000 0.778 213 E CB 2.720 32.445 29.700 0.042 0.000 1.220 213 E HN -0.033 nan 8.360 nan 0.000 0.431 214 E N 1.811 122.006 120.200 -0.008 0.000 2.343 214 E HA 0.435 4.784 4.350 -0.002 0.000 0.260 214 E C -1.680 174.993 176.600 0.122 0.000 0.908 214 E CA -0.417 56.001 56.400 0.031 0.000 0.814 214 E CB 1.548 31.220 29.700 -0.047 0.000 1.302 214 E HN 0.144 nan 8.360 nan 0.000 0.408 215 V N 3.445 123.471 119.914 0.186 0.000 2.588 215 V HA 0.164 4.282 4.120 -0.002 0.000 0.304 215 V C -0.348 175.890 176.094 0.239 0.000 1.042 215 V CA -0.980 61.432 62.300 0.186 0.000 0.877 215 V CB 1.951 33.844 31.823 0.117 0.000 0.996 215 V HN 0.740 nan 8.190 nan 0.000 0.425 216 D N 3.745 124.264 120.400 0.198 0.000 2.450 216 D HA 0.348 4.986 4.640 -0.002 0.000 0.247 216 D C 0.532 176.810 176.300 -0.037 0.000 1.162 216 D CA 0.639 54.633 54.000 -0.010 0.000 0.879 216 D CB 1.625 42.382 40.800 -0.072 0.000 1.163 216 D HN 0.703 nan 8.370 nan 0.000 0.472 217 A N 4.097 126.865 122.820 -0.087 0.000 2.603 217 A HA 0.187 4.506 4.320 -0.002 0.000 0.277 217 A C 0.257 177.808 177.584 -0.055 0.000 1.158 217 A CA -0.475 51.535 52.037 -0.044 0.000 0.962 217 A CB -0.080 18.915 19.000 -0.010 0.000 1.189 217 A HN 0.517 nan 8.150 nan 0.000 0.552 218 L N 1.708 122.863 121.223 -0.113 0.000 2.456 218 L HA 0.334 4.673 4.340 -0.002 0.000 0.277 218 L C -0.008 176.845 176.870 -0.028 0.000 1.124 218 L CA 0.426 55.224 54.840 -0.070 0.000 0.880 218 L CB 0.195 42.160 42.059 -0.155 0.000 1.192 218 L HN 0.358 nan 8.230 nan 0.000 0.463 219 E N 2.648 122.850 120.200 0.003 0.000 2.254 219 E HA 0.399 4.748 4.350 -0.002 0.000 0.261 219 E C 1.069 177.516 176.600 -0.255 0.000 1.051 219 E CA 0.314 56.589 56.400 -0.208 0.000 0.902 219 E CB 0.729 30.200 29.700 -0.381 0.000 1.168 219 E HN 0.646 nan 8.360 nan 0.000 0.423 220 E N 1.622 121.698 120.200 -0.206 0.000 2.118 220 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 220 E C 1.827 178.306 176.600 -0.201 0.000 0.992 220 E CA 2.117 58.419 56.400 -0.162 0.000 0.804 220 E CB -0.913 28.718 29.700 -0.116 0.000 0.741 220 E HN 0.582 nan 8.360 nan 0.000 0.458 221 R N -0.827 119.495 120.500 -0.296 0.000 2.152 221 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 221 R C 2.011 178.076 176.300 -0.392 0.000 1.117 221 R CA 1.801 57.725 56.100 -0.293 0.000 0.981 221 R CB -0.648 29.457 30.300 -0.325 0.000 0.870 221 R HN 0.639 nan 8.270 nan 0.000 0.451 222 H N 0.301 119.067 119.070 -0.507 0.000 2.502 222 H HA 0.081 4.635 4.556 -0.002 0.000 0.283 222 H C 2.503 177.546 175.328 -0.475 0.000 1.015 222 H CA 1.301 56.786 56.048 -0.939 0.000 1.298 222 H CB 0.261 29.439 29.762 -0.972 0.000 1.411 222 H HN 0.476 nan 8.280 nan 0.000 0.556 223 K N 1.142 121.450 120.400 -0.153 0.000 2.148 223 K HA 0.072 4.391 4.320 -0.002 0.000 0.204 223 K C 2.307 178.918 176.600 0.017 0.000 1.050 223 K CA 0.936 57.188 56.287 -0.058 0.000 0.942 223 K CB -1.012 31.451 32.500 -0.061 0.000 0.724 223 K HN 0.404 nan 8.250 nan 0.000 0.446 224 A N 0.249 123.086 122.820 0.028 0.000 1.948 224 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 224 A C 2.201 179.935 177.584 0.250 0.000 1.177 224 A CA 1.688 53.798 52.037 0.122 0.000 0.636 224 A CB -0.802 18.280 19.000 0.136 0.000 0.815 224 A HN 0.796 nan 8.150 nan 0.000 0.449 225 W N -1.472 119.805 121.300 -0.038 0.000 2.425 225 W HA 0.267 4.926 4.660 -0.002 0.000 0.277 225 W C 1.773 178.281 176.519 -0.019 0.000 1.231 225 W CA 0.920 58.245 57.345 -0.033 0.000 1.248 225 W CB -0.942 28.431 29.460 -0.145 0.000 1.117 225 W HN 0.726 nan 8.180 nan 0.000 0.568 226 G N -0.799 108.117 108.800 0.194 0.000 2.141 226 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.164 226 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.164 226 G C -0.297 174.642 174.900 0.066 0.000 1.009 226 G CA -0.534 44.630 45.100 0.107 0.000 0.677 226 G HN 0.088 nan 8.290 nan 0.000 0.508 227 L N 1.382 122.618 121.223 0.023 0.000 2.295 227 L HA 0.454 4.793 4.340 -0.002 0.000 0.285 227 L C 1.046 177.870 176.870 -0.076 0.000 1.035 227 L CA -0.433 54.363 54.840 -0.073 0.000 0.806 227 L CB 1.318 43.259 42.059 -0.197 0.000 1.214 227 L HN 0.311 nan 8.230 nan 0.000 0.426 228 D N 1.780 122.155 120.400 -0.043 0.000 2.349 228 D HA -0.022 4.617 4.640 -0.002 0.000 0.214 228 D C -0.314 176.030 176.300 0.074 0.000 1.063 228 D CA 0.224 54.243 54.000 0.032 0.000 0.847 228 D CB 0.341 41.201 40.800 0.101 0.000 0.933 228 D HN 0.435 nan 8.370 nan 0.000 0.513 229 Y N -1.743 118.506 120.300 -0.086 0.000 2.558 229 Y HA 0.619 5.168 4.550 -0.002 0.000 0.333 229 Y C -2.168 173.622 175.900 -0.184 0.000 1.125 229 Y CA -1.718 56.271 58.100 -0.185 0.000 1.039 229 Y CB 1.186 39.580 38.460 -0.110 0.000 1.331 229 Y HN -0.143 nan 8.280 nan 0.000 0.456 230 L N 4.184 125.265 121.223 -0.236 0.000 2.639 230 L HA 0.642 4.981 4.340 -0.002 0.000 0.264 230 L C -2.501 174.258 176.870 -0.185 0.000 0.948 230 L CA -0.780 53.952 54.840 -0.181 0.000 0.912 230 L CB 1.302 43.142 42.059 -0.366 0.000 1.294 230 L HN 0.655 nan 8.230 nan 0.000 0.412 231 F N 2.638 122.688 119.950 0.167 0.000 2.482 231 F HA 0.562 5.088 4.527 -0.002 0.000 0.331 231 F C 0.330 176.208 175.800 0.130 0.000 1.115 231 F CA -0.485 57.599 58.000 0.140 0.000 0.955 231 F CB 2.019 41.121 39.000 0.170 0.000 1.136 231 F HN 0.479 nan 8.300 nan 0.000 0.452 232 E N 3.183 123.550 120.200 0.278 0.000 2.216 232 E HA 0.476 4.825 4.350 -0.002 0.000 0.279 232 E C -1.388 175.321 176.600 0.182 0.000 0.997 232 E CA -0.743 55.786 56.400 0.215 0.000 0.817 232 E CB 0.906 30.715 29.700 0.183 0.000 1.096 232 E HN 0.543 nan 8.360 nan 0.000 0.393 233 K N 3.577 124.062 120.400 0.142 0.000 2.397 233 K HA 0.394 4.713 4.320 -0.002 0.000 0.253 233 K C -1.323 175.265 176.600 -0.020 0.000 0.932 233 K CA -0.842 55.464 56.287 0.032 0.000 0.795 233 K CB 1.834 34.373 32.500 0.065 0.000 1.159 233 K HN 0.298 nan 8.250 nan 0.000 0.424 234 L N 3.420 124.551 121.223 -0.153 0.000 2.313 234 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 234 L C -1.685 174.969 176.870 -0.359 0.000 1.013 234 L CA -0.267 54.479 54.840 -0.156 0.000 0.816 234 L CB 0.479 42.484 42.059 -0.090 0.000 1.236 234 L HN 0.518 nan 8.230 nan 0.000 0.419 235 Y N 4.678 124.879 120.300 -0.165 0.000 2.409 235 Y HA 0.611 5.160 4.550 -0.002 0.000 0.339 235 Y C -0.597 175.178 175.900 -0.208 0.000 1.033 235 Y CA -0.649 57.347 58.100 -0.173 0.000 1.094 235 Y CB 2.047 40.398 38.460 -0.182 0.000 1.210 235 Y HN 0.527 nan 8.280 nan 0.000 0.456 236 L N 4.394 125.619 121.223 0.002 0.000 2.298 236 L HA 0.611 4.950 4.340 -0.002 0.000 0.284 236 L C -1.937 174.949 176.870 0.027 0.000 1.013 236 L CA -0.563 54.274 54.840 -0.004 0.000 0.824 236 L CB 0.562 42.624 42.059 0.006 0.000 1.221 236 L HN 0.467 nan 8.230 nan 0.000 0.418 237 L N 4.982 126.217 121.223 0.020 0.000 2.307 237 L HA 0.834 5.173 4.340 -0.002 0.000 0.284 237 L C 0.347 177.305 176.870 0.148 0.000 1.023 237 L CA 0.098 54.987 54.840 0.081 0.000 0.810 237 L CB 1.957 44.022 42.059 0.010 0.000 1.231 237 L HN 0.856 nan 8.230 nan 0.000 0.423 238 T N -1.513 113.022 114.554 -0.032 0.000 2.812 238 T HA 0.453 4.801 4.350 -0.002 0.000 0.294 238 T C -0.335 174.022 174.700 -0.571 0.000 1.159 238 T CA -0.972 60.855 62.100 -0.455 0.000 1.008 238 T CB 1.148 69.868 68.868 -0.247 0.000 1.289 238 T HN 0.478 nan 8.240 nan 0.000 0.514 239 E N 0.988 120.693 120.200 -0.824 0.000 2.467 239 E HA 0.041 4.390 4.350 -0.002 0.000 0.264 239 E C 0.217 176.751 176.600 -0.110 0.000 1.020 239 E CA -0.240 55.922 56.400 -0.396 0.000 0.945 239 E CB 0.540 30.060 29.700 -0.301 0.000 0.942 239 E HN 0.311 nan 8.360 nan 0.000 0.449 240 K N 0.000 120.409 120.400 0.016 0.000 2.780 240 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 240 K CA 0.000 56.305 56.287 0.029 0.000 0.838 240 K CB 0.000 32.537 32.500 0.062 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543