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 3k21_1_A DATA FIRST_RESID 14 DATA SEQUENCE LYFQGIHVLE NFKNYGLLLK FQKLAMTIIA QQSNDYDVEK LKSTFLVLDE DATA SEQUENCE DGKGYITKEQ LKKGLEKDGL KLPYNFDLLL DQIDSDGSGK IDYTEFIAAA DATA SEQUENCE LDRKQLSKKL IYCAFRVFDV DNDGEITTAE LAHILYNGNK KGNITQRDVN DATA SEQUENCE RVKRMIRDVD KNNDGKIDFH EFSEMMKL 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.850 176.870 -0.034 0.000 1.165 14 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 14 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 15 Y N 4.422 124.528 120.300 -0.324 0.000 2.220 15 Y HA -0.038 4.512 4.550 -0.001 0.000 0.291 15 Y C 1.322 177.120 175.900 -0.170 0.000 1.129 15 Y CA 1.851 59.764 58.100 -0.311 0.000 1.161 15 Y CB -0.078 38.068 38.460 -0.522 0.000 0.997 15 Y HN 0.664 nan 8.280 nan 0.000 0.522 16 F N 0.276 120.206 119.950 -0.033 0.000 2.146 16 F HA -0.121 4.406 4.527 0.001 0.000 0.298 16 F C 2.620 178.354 175.800 -0.110 0.000 1.096 16 F CA 1.485 59.391 58.000 -0.158 0.000 1.275 16 F CB -1.352 37.606 39.000 -0.069 0.000 1.008 16 F HN 0.111 nan 8.300 nan 0.000 0.480 17 Q N 0.703 120.560 119.800 0.095 0.000 2.079 17 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 17 Q C 2.447 178.456 176.000 0.014 0.000 0.974 17 Q CA 1.887 57.723 55.803 0.056 0.000 0.840 17 Q CB -0.928 27.834 28.738 0.039 0.000 0.898 17 Q HN 0.333 nan 8.270 nan 0.000 0.430 18 G N 0.870 109.658 108.800 -0.020 0.000 2.446 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 18 G C 1.433 176.286 174.900 -0.080 0.000 1.168 18 G CA 1.115 46.187 45.100 -0.047 0.000 0.771 18 G HN 0.429 nan 8.290 nan 0.000 0.551 19 I N 0.072 120.580 120.570 -0.104 0.000 2.118 19 I HA -0.273 3.897 4.170 0.000 0.000 0.241 19 I C 2.534 178.616 176.117 -0.058 0.000 1.070 19 I CA 1.825 63.059 61.300 -0.110 0.000 1.327 19 I CB -0.438 37.453 38.000 -0.181 0.000 1.034 19 I HN 0.239 nan 8.210 nan 0.000 0.405 20 H N 0.610 119.614 119.070 -0.109 0.000 2.319 20 H HA -0.152 4.404 4.556 0.001 0.000 0.299 20 H C 2.118 177.358 175.328 -0.146 0.000 1.092 20 H CA 2.082 58.072 56.048 -0.097 0.000 1.302 20 H CB -0.256 29.463 29.762 -0.073 0.000 1.373 20 H HN 0.060 nan 8.280 nan 0.000 0.497 21 V N 0.347 120.112 119.914 -0.248 0.000 2.255 21 V HA -0.244 3.876 4.120 0.000 0.000 0.247 21 V C 2.638 178.341 176.094 -0.653 0.000 1.051 21 V CA 1.771 63.783 62.300 -0.481 0.000 1.018 21 V CB -0.860 30.688 31.823 -0.458 0.000 0.641 21 V HN 0.400 nan 8.190 nan 0.000 0.445 22 L N 0.292 121.275 121.223 -0.400 0.000 2.042 22 L HA -0.160 4.180 4.340 0.000 0.000 0.210 22 L C 2.503 179.319 176.870 -0.089 0.000 1.076 22 L CA 1.978 56.695 54.840 -0.205 0.000 0.749 22 L CB -0.856 41.166 42.059 -0.062 0.000 0.893 22 L HN 0.306 nan 8.230 nan 0.000 0.432 23 E N -0.165 119.965 120.200 -0.117 0.000 2.106 23 E HA -0.167 4.183 4.350 0.000 0.000 0.192 23 E C 2.032 178.595 176.600 -0.061 0.000 0.984 23 E CA 1.070 57.434 56.400 -0.061 0.000 0.806 23 E CB -0.638 29.027 29.700 -0.058 0.000 0.750 23 E HN 0.560 nan 8.360 nan 0.000 0.458 24 N N 0.470 119.061 118.700 -0.182 0.000 2.166 24 N HA -0.110 4.630 4.740 0.000 0.000 0.186 24 N C 1.634 177.211 175.510 0.112 0.000 1.019 24 N CA 0.653 53.635 53.050 -0.114 0.000 0.856 24 N CB -0.401 37.934 38.487 -0.254 0.000 0.993 24 N HN 0.103 nan 8.380 nan 0.000 0.426 25 F N 1.662 121.588 119.950 -0.040 0.000 2.126 25 F HA -0.071 4.458 4.527 0.002 0.000 0.299 25 F C 2.131 177.987 175.800 0.094 0.000 1.096 25 F CA 0.873 58.876 58.000 0.005 0.000 1.255 25 F CB -0.678 38.309 39.000 -0.022 0.000 0.997 25 F HN 0.048 nan 8.300 nan 0.000 0.479 26 K N -0.040 120.512 120.400 0.253 0.000 2.057 26 K HA -0.184 4.136 4.320 0.000 0.000 0.207 26 K C 1.816 178.506 176.600 0.150 0.000 1.049 26 K CA 1.602 57.992 56.287 0.172 0.000 0.931 26 K CB -0.405 32.167 32.500 0.120 0.000 0.714 26 K HN 0.231 nan 8.250 nan 0.000 0.440 27 N N -0.015 118.766 118.700 0.134 0.000 2.120 27 N HA -0.208 4.532 4.740 0.000 0.000 0.188 27 N C 1.686 177.274 175.510 0.131 0.000 1.024 27 N CA 1.163 54.278 53.050 0.108 0.000 0.852 27 N CB -0.161 38.374 38.487 0.080 0.000 1.003 27 N HN 0.215 nan 8.380 nan 0.000 0.424 28 Y N 0.809 121.141 120.300 0.053 0.000 2.114 28 Y HA -0.178 4.371 4.550 -0.001 0.000 0.282 28 Y C 2.259 178.173 175.900 0.024 0.000 1.165 28 Y CA 2.007 60.129 58.100 0.038 0.000 1.148 28 Y CB -0.771 37.721 38.460 0.053 0.000 0.972 28 Y HN 0.010 nan 8.280 nan 0.000 0.504 29 G N 0.155 109.014 108.800 0.098 0.000 2.402 29 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 29 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 29 G C 1.534 176.405 174.900 -0.049 0.000 1.162 29 G CA 0.935 46.021 45.100 -0.023 0.000 0.777 29 G HN 0.451 nan 8.290 nan 0.000 0.539 30 L N 0.326 121.554 121.223 0.009 0.000 2.093 30 L HA 0.174 4.514 4.340 0.000 0.000 0.208 30 L C 2.688 179.562 176.870 0.007 0.000 1.085 30 L CA 1.134 55.977 54.840 0.004 0.000 0.755 30 L CB -0.294 41.778 42.059 0.022 0.000 0.904 30 L HN 0.184 nan 8.230 nan 0.000 0.435 31 L N -1.467 119.752 121.223 -0.007 0.000 2.083 31 L HA -0.246 4.094 4.340 0.000 0.000 0.209 31 L C 2.432 179.264 176.870 -0.063 0.000 1.083 31 L CA 1.187 56.032 54.840 0.009 0.000 0.752 31 L CB -0.520 41.517 42.059 -0.036 0.000 0.899 31 L HN 0.280 nan 8.230 nan 0.000 0.433 32 L N -0.456 120.668 121.223 -0.165 0.000 2.017 32 L HA -0.241 4.099 4.340 0.000 0.000 0.208 32 L C 2.655 179.476 176.870 -0.081 0.000 1.073 32 L CA 1.491 56.221 54.840 -0.182 0.000 0.745 32 L CB -0.462 41.423 42.059 -0.289 0.000 0.894 32 L HN 0.215 nan 8.230 nan 0.000 0.432 33 K N -0.862 119.516 120.400 -0.037 0.000 2.097 33 K HA -0.187 4.133 4.320 0.000 0.000 0.205 33 K C 2.121 178.781 176.600 0.101 0.000 1.050 33 K CA 1.178 57.473 56.287 0.014 0.000 0.938 33 K CB -0.274 32.230 32.500 0.007 0.000 0.718 33 K HN 0.089 nan 8.250 nan 0.000 0.442 34 F N 2.888 122.785 119.950 -0.088 0.000 2.095 34 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 34 F C 2.032 177.797 175.800 -0.059 0.000 1.104 34 F CA 1.595 59.538 58.000 -0.095 0.000 1.232 34 F CB -0.587 38.307 39.000 -0.176 0.000 0.987 34 F HN 0.040 nan 8.300 nan 0.000 0.475 35 Q N 0.006 119.745 119.800 -0.102 0.000 2.084 35 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 35 Q C 2.324 178.277 176.000 -0.078 0.000 0.978 35 Q CA 1.902 57.575 55.803 -0.215 0.000 0.844 35 Q CB -0.322 28.269 28.738 -0.246 0.000 0.898 35 Q HN 0.438 nan 8.270 nan 0.000 0.426 36 K N 0.667 121.046 120.400 -0.035 0.000 2.057 36 K HA -0.186 4.134 4.320 0.000 0.000 0.207 36 K C 2.029 178.644 176.600 0.026 0.000 1.049 36 K CA 0.930 57.201 56.287 -0.027 0.000 0.931 36 K CB -0.080 32.401 32.500 -0.031 0.000 0.714 36 K HN 0.120 nan 8.250 nan 0.000 0.440 37 L N 1.265 122.557 121.223 0.114 0.000 2.056 37 L HA -0.022 4.318 4.340 0.000 0.000 0.207 37 L C 2.279 179.286 176.870 0.228 0.000 1.078 37 L CA 1.997 56.943 54.840 0.177 0.000 0.749 37 L CB -0.819 41.410 42.059 0.284 0.000 0.901 37 L HN 0.252 nan 8.230 nan 0.000 0.433 38 A N -0.340 122.690 122.820 0.350 0.000 1.892 38 A HA -0.268 4.052 4.320 0.000 0.000 0.218 38 A C 2.251 179.926 177.584 0.153 0.000 1.188 38 A CA 2.410 54.667 52.037 0.367 0.000 0.631 38 A CB -0.584 18.626 19.000 0.349 0.000 0.822 38 A HN 0.550 nan 8.150 nan 0.000 0.447 39 M N -0.899 118.729 119.600 0.046 0.000 2.175 39 M HA -0.110 4.370 4.480 0.000 0.000 0.264 39 M C 2.178 178.447 176.300 -0.052 0.000 1.063 39 M CA 1.921 57.207 55.300 -0.024 0.000 1.119 39 M CB -1.259 31.292 32.600 -0.082 0.000 1.377 39 M HN 0.449 nan 8.290 nan 0.000 0.415 40 T N 1.447 115.968 114.554 -0.054 0.000 2.746 40 T HA -0.061 4.289 4.350 0.000 0.000 0.267 40 T C 1.851 176.545 174.700 -0.010 0.000 1.039 40 T CA 1.175 63.225 62.100 -0.083 0.000 1.142 40 T CB -0.331 68.507 68.868 -0.051 0.000 0.866 40 T HN 0.292 nan 8.240 nan 0.000 0.444 41 I N 0.655 121.232 120.570 0.013 0.000 2.208 41 I HA -0.148 4.022 4.170 0.000 0.000 0.245 41 I C 2.236 178.369 176.117 0.027 0.000 1.097 41 I CA 1.288 62.589 61.300 0.002 0.000 1.363 41 I CB -0.426 37.546 38.000 -0.047 0.000 1.051 41 I HN 0.213 nan 8.210 nan 0.000 0.413 42 I N 0.737 121.335 120.570 0.046 0.000 2.163 42 I HA -0.320 3.850 4.170 0.000 0.000 0.243 42 I C 2.780 178.922 176.117 0.042 0.000 1.085 42 I CA 1.493 62.826 61.300 0.055 0.000 1.347 42 I CB -0.516 37.521 38.000 0.061 0.000 1.044 42 I HN 0.200 nan 8.210 nan 0.000 0.408 43 A N -0.132 122.698 122.820 0.017 0.000 1.933 43 A HA -0.205 4.115 4.320 0.000 0.000 0.218 43 A C 2.273 179.920 177.584 0.105 0.000 1.175 43 A CA 1.353 53.416 52.037 0.043 0.000 0.628 43 A CB -0.350 18.623 19.000 -0.045 0.000 0.814 43 A HN 0.402 nan 8.150 nan 0.000 0.444 44 Q N -0.793 119.064 119.800 0.096 0.000 2.137 44 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 44 Q C 1.633 177.670 176.000 0.061 0.000 0.960 44 Q CA 1.351 57.211 55.803 0.094 0.000 0.847 44 Q CB -0.060 28.728 28.738 0.082 0.000 0.915 44 Q HN 0.837 nan 8.270 nan 0.000 0.448 45 Q N -0.666 119.163 119.800 0.049 0.000 2.245 45 Q HA 0.084 4.424 4.340 0.000 0.000 0.236 45 Q C 1.850 177.882 176.000 0.053 0.000 0.842 45 Q CA 0.452 56.279 55.803 0.040 0.000 0.945 45 Q CB 0.746 29.495 28.738 0.019 0.000 1.122 45 Q HN 0.282 nan 8.270 nan 0.000 0.506 46 S N 1.024 116.762 115.700 0.063 0.000 2.406 46 S HA -0.116 4.354 4.470 0.000 0.000 0.228 46 S C 0.914 175.559 174.600 0.074 0.000 1.020 46 S CA 0.584 58.828 58.200 0.074 0.000 0.965 46 S CB -0.121 63.126 63.200 0.079 0.000 0.798 46 S HN 0.329 nan 8.310 nan 0.000 0.488 47 N N 1.761 120.503 118.700 0.070 0.000 2.714 47 N HA -0.186 4.554 4.740 0.000 0.000 0.250 47 N C -0.748 174.815 175.510 0.090 0.000 1.117 47 N CA 1.428 54.522 53.050 0.074 0.000 0.719 47 N CB -2.046 36.481 38.487 0.067 0.000 1.081 47 N HN 0.854 nan 8.380 nan 0.000 0.557 48 D N -0.957 119.496 120.400 0.089 0.000 2.264 48 D HA 0.151 4.791 4.640 0.000 0.000 0.250 48 D C 1.256 177.628 176.300 0.120 0.000 1.113 48 D CA -0.541 53.524 54.000 0.108 0.000 0.871 48 D CB 0.486 41.340 40.800 0.089 0.000 1.167 48 D HN 0.140 nan 8.370 nan 0.000 0.447 49 Y N 3.546 123.873 120.300 0.044 0.000 2.128 49 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 49 Y C 1.403 177.332 175.900 0.049 0.000 1.154 49 Y CA 1.948 60.074 58.100 0.044 0.000 1.149 49 Y CB -0.057 38.425 38.460 0.036 0.000 0.976 49 Y HN 0.520 nan 8.280 nan 0.000 0.505 50 D N -0.561 119.862 120.400 0.039 0.000 2.117 50 D HA -0.177 4.463 4.640 0.000 0.000 0.197 50 D C 2.425 178.689 176.300 -0.060 0.000 0.987 50 D CA 1.751 55.730 54.000 -0.036 0.000 0.829 50 D CB -0.542 40.294 40.800 0.061 0.000 0.961 50 D HN 0.338 nan 8.370 nan 0.000 0.460 51 V N 1.701 121.609 119.914 -0.009 0.000 2.343 51 V HA -0.184 3.936 4.120 0.000 0.000 0.247 51 V C 2.381 178.475 176.094 0.001 0.000 1.051 51 V CA 1.453 63.758 62.300 0.008 0.000 1.036 51 V CB -0.352 31.491 31.823 0.033 0.000 0.654 51 V HN 0.132 nan 8.190 nan 0.000 0.451 52 E N 0.054 120.231 120.200 -0.039 0.000 2.110 52 E HA -0.185 4.165 4.350 0.000 0.000 0.193 52 E C 2.273 178.814 176.600 -0.099 0.000 0.988 52 E CA 0.862 57.234 56.400 -0.047 0.000 0.804 52 E CB -0.239 29.434 29.700 -0.045 0.000 0.745 52 E HN 0.480 nan 8.360 nan 0.000 0.458 53 K N 0.668 120.929 120.400 -0.232 0.000 2.097 53 K HA -0.104 4.216 4.320 0.000 0.000 0.205 53 K C 2.222 178.811 176.600 -0.018 0.000 1.050 53 K CA 0.323 56.492 56.287 -0.197 0.000 0.938 53 K CB -0.481 31.823 32.500 -0.327 0.000 0.718 53 K HN 0.104 nan 8.250 nan 0.000 0.442 54 L N 2.037 123.282 121.223 0.036 0.000 2.046 54 L HA -0.160 4.180 4.340 0.000 0.000 0.208 54 L C 1.908 178.942 176.870 0.273 0.000 1.077 54 L CA 1.822 56.764 54.840 0.170 0.000 0.747 54 L CB -0.277 41.857 42.059 0.125 0.000 0.896 54 L HN 0.019 nan 8.230 nan 0.000 0.432 55 K N -1.222 119.296 120.400 0.197 0.000 2.097 55 K HA -0.147 4.173 4.320 0.000 0.000 0.206 55 K C 2.335 179.030 176.600 0.159 0.000 1.049 55 K CA 1.365 57.788 56.287 0.227 0.000 0.933 55 K CB -0.341 32.265 32.500 0.177 0.000 0.717 55 K HN 0.369 nan 8.250 nan 0.000 0.442 56 S N 0.355 116.106 115.700 0.085 0.000 2.368 56 S HA -0.145 4.325 4.470 0.000 0.000 0.225 56 S C 1.850 176.477 174.600 0.045 0.000 1.030 56 S CA 1.809 60.036 58.200 0.045 0.000 0.999 56 S CB -0.332 62.874 63.200 0.011 0.000 0.844 56 S HN 0.280 nan 8.310 nan 0.000 0.459 57 T N 1.290 115.896 114.554 0.087 0.000 2.720 57 T HA -0.105 4.245 4.350 0.000 0.000 0.268 57 T C 1.330 176.008 174.700 -0.037 0.000 1.037 57 T CA 1.618 63.767 62.100 0.081 0.000 1.144 57 T CB -0.573 68.420 68.868 0.209 0.000 0.864 57 T HN 0.531 nan 8.240 nan 0.000 0.444 58 F N 1.517 121.332 119.950 -0.225 0.000 2.171 58 F HA 0.022 4.548 4.527 -0.001 0.000 0.300 58 F C 1.932 177.580 175.800 -0.253 0.000 1.090 58 F CA 0.871 58.581 58.000 -0.483 0.000 1.293 58 F CB -0.465 38.263 39.000 -0.453 0.000 1.013 58 F HN 0.053 nan 8.300 nan 0.000 0.486 59 L N -0.764 120.406 121.223 -0.088 0.000 2.042 59 L HA -0.264 4.076 4.340 0.000 0.000 0.210 59 L C 2.370 179.116 176.870 -0.208 0.000 1.076 59 L CA 1.205 55.958 54.840 -0.145 0.000 0.749 59 L CB -0.944 41.086 42.059 -0.049 0.000 0.893 59 L HN 0.014 nan 8.230 nan 0.000 0.432 60 V N 0.031 119.848 119.914 -0.162 0.000 2.295 60 V HA -0.290 3.830 4.120 0.000 0.000 0.246 60 V C 2.361 178.336 176.094 -0.198 0.000 1.049 60 V CA 1.697 63.913 62.300 -0.139 0.000 1.024 60 V CB -0.382 31.395 31.823 -0.078 0.000 0.648 60 V HN 0.348 nan 8.190 nan 0.000 0.447 61 L N -0.125 120.926 121.223 -0.286 0.000 2.093 61 L HA -0.075 4.265 4.340 0.000 0.000 0.208 61 L C 1.382 178.017 176.870 -0.391 0.000 1.085 61 L CA 1.125 55.776 54.840 -0.314 0.000 0.755 61 L CB -0.388 41.453 42.059 -0.363 0.000 0.904 61 L HN 0.323 nan 8.230 nan 0.000 0.435 62 D N 0.424 120.477 120.400 -0.579 0.000 2.608 62 D HA -0.000 4.640 4.640 0.000 0.000 0.224 62 D C 1.104 177.212 176.300 -0.319 0.000 1.123 62 D CA 0.111 53.789 54.000 -0.537 0.000 1.030 62 D CB 0.400 40.745 40.800 -0.757 0.000 1.093 62 D HN 0.198 nan 8.370 nan 0.000 0.497 63 E N 0.266 120.325 120.200 -0.236 0.000 2.085 63 E HA -0.152 4.198 4.350 0.000 0.000 0.194 63 E C 0.825 177.336 176.600 -0.148 0.000 0.994 63 E CA 1.057 57.359 56.400 -0.162 0.000 0.801 63 E CB 0.222 29.849 29.700 -0.122 0.000 0.743 63 E HN 0.360 nan 8.360 nan 0.000 0.453 64 D N -0.934 119.366 120.400 -0.167 0.000 2.328 64 D HA 0.091 4.731 4.640 0.000 0.000 0.221 64 D C 0.608 176.812 176.300 -0.160 0.000 1.072 64 D CA 0.667 54.580 54.000 -0.145 0.000 0.850 64 D CB 0.593 41.309 40.800 -0.139 0.000 0.922 64 D HN 0.256 nan 8.370 nan 0.000 0.516 65 G N 1.919 110.608 108.800 -0.186 0.000 2.273 65 G HA2 -0.366 3.594 3.960 0.000 0.000 0.280 65 G HA3 -0.366 3.594 3.960 0.000 0.000 0.280 65 G C 1.026 175.822 174.900 -0.173 0.000 1.047 65 G CA 0.391 45.395 45.100 -0.161 0.000 0.869 65 G HN 0.338 nan 8.290 nan 0.000 0.502 66 K N -0.651 119.580 120.400 -0.281 0.000 2.314 66 K HA 0.342 4.662 4.320 0.000 0.000 0.198 66 K C 2.117 178.568 176.600 -0.248 0.000 1.045 66 K CA 0.618 56.678 56.287 -0.378 0.000 0.988 66 K CB 0.195 32.175 32.500 -0.867 0.000 0.783 66 K HN 1.310 nan 8.250 nan 0.000 0.484 67 G N 1.147 109.877 108.800 -0.118 0.000 2.176 67 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 67 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 67 G C -0.195 174.928 174.900 0.371 0.000 0.979 67 G CA 0.676 45.866 45.100 0.150 0.000 0.641 67 G HN 0.400 nan 8.290 nan 0.000 0.530 68 Y N -1.027 119.411 120.300 0.231 0.000 2.609 68 Y HA 0.770 5.321 4.550 0.001 0.000 0.336 68 Y C -0.450 175.509 175.900 0.098 0.000 1.129 68 Y CA -1.866 56.380 58.100 0.244 0.000 1.040 68 Y CB 0.914 39.462 38.460 0.147 0.000 1.310 68 Y HN 0.657 nan 8.280 nan 0.000 0.460 69 I N 0.261 121.006 120.570 0.292 0.000 2.608 69 I HA 0.760 4.930 4.170 0.000 0.000 0.295 69 I C -0.154 176.082 176.117 0.199 0.000 1.049 69 I CA -0.984 60.382 61.300 0.111 0.000 1.063 69 I CB 2.482 40.467 38.000 -0.025 0.000 1.248 69 I HN 0.861 nan 8.210 nan 0.000 0.424 70 T N 1.149 115.787 114.554 0.139 0.000 2.828 70 T HA 0.301 4.651 4.350 0.000 0.000 0.290 70 T C 0.806 175.560 174.700 0.090 0.000 1.019 70 T CA -0.458 61.713 62.100 0.118 0.000 1.031 70 T CB 1.387 70.307 68.868 0.088 0.000 1.001 70 T HN 0.802 nan 8.240 nan 0.000 0.531 71 K N 0.288 120.730 120.400 0.070 0.000 2.103 71 K HA -0.156 4.164 4.320 0.000 0.000 0.207 71 K C 2.246 178.895 176.600 0.081 0.000 1.048 71 K CA 1.604 57.928 56.287 0.060 0.000 0.930 71 K CB -0.162 32.350 32.500 0.019 0.000 0.716 71 K HN 0.675 nan 8.250 nan 0.000 0.444 72 E N 1.316 121.553 120.200 0.062 0.000 2.106 72 E HA -0.168 4.182 4.350 0.000 0.000 0.192 72 E C 1.883 178.515 176.600 0.053 0.000 0.984 72 E CA 1.406 57.840 56.400 0.057 0.000 0.806 72 E CB 0.062 29.785 29.700 0.037 0.000 0.750 72 E HN 0.242 nan 8.360 nan 0.000 0.458 73 Q N -0.547 119.277 119.800 0.040 0.000 2.084 73 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 73 Q C 2.091 178.112 176.000 0.036 0.000 0.978 73 Q CA 1.346 57.158 55.803 0.015 0.000 0.844 73 Q CB -0.214 28.510 28.738 -0.023 0.000 0.898 73 Q HN 0.251 nan 8.270 nan 0.000 0.426 74 L N 1.170 122.445 121.223 0.087 0.000 2.017 74 L HA -0.175 4.166 4.340 0.000 0.000 0.208 74 L C 1.816 178.796 176.870 0.184 0.000 1.073 74 L CA 1.891 56.822 54.840 0.153 0.000 0.745 74 L CB -0.343 41.850 42.059 0.223 0.000 0.894 74 L HN -0.014 nan 8.230 nan 0.000 0.432 75 K N -0.443 120.082 120.400 0.209 0.000 2.009 75 K HA -0.196 4.124 4.320 0.000 0.000 0.210 75 K C 2.098 178.731 176.600 0.054 0.000 1.049 75 K CA 1.946 58.332 56.287 0.164 0.000 0.929 75 K CB -0.209 32.395 32.500 0.173 0.000 0.714 75 K HN 0.268 nan 8.250 nan 0.000 0.440 76 K N -0.167 120.261 120.400 0.045 0.000 2.063 76 K HA -0.127 4.193 4.320 0.000 0.000 0.208 76 K C 2.287 178.890 176.600 0.004 0.000 1.048 76 K CA 1.418 57.714 56.287 0.015 0.000 0.928 76 K CB -0.307 32.199 32.500 0.010 0.000 0.713 76 K HN 0.318 nan 8.250 nan 0.000 0.442 77 G N 1.321 110.127 108.800 0.010 0.000 2.418 77 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 77 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 77 G C 1.482 176.386 174.900 0.007 0.000 1.158 77 G CA 0.502 45.602 45.100 -0.001 0.000 0.771 77 G HN 0.094 nan 8.290 nan 0.000 0.545 78 L N -0.067 121.166 121.223 0.017 0.000 2.109 78 L HA 0.017 4.357 4.340 0.000 0.000 0.207 78 L C 2.821 179.668 176.870 -0.037 0.000 1.086 78 L CA 0.942 55.777 54.840 -0.008 0.000 0.760 78 L CB -0.368 41.666 42.059 -0.041 0.000 0.910 78 L HN 0.261 nan 8.230 nan 0.000 0.437 79 E N -0.011 120.164 120.200 -0.042 0.000 2.110 79 E HA -0.203 4.147 4.350 0.000 0.000 0.193 79 E C 2.025 178.612 176.600 -0.022 0.000 0.988 79 E CA 0.778 57.155 56.400 -0.038 0.000 0.804 79 E CB 0.109 29.790 29.700 -0.031 0.000 0.745 79 E HN 0.197 nan 8.360 nan 0.000 0.458 80 K N 0.965 121.356 120.400 -0.015 0.000 2.147 80 K HA -0.121 4.199 4.320 0.000 0.000 0.205 80 K C 1.308 177.903 176.600 -0.009 0.000 1.049 80 K CA 0.963 57.243 56.287 -0.011 0.000 0.936 80 K CB -0.296 32.196 32.500 -0.012 0.000 0.722 80 K HN 0.131 nan 8.250 nan 0.000 0.446 81 D N -0.525 119.871 120.400 -0.007 0.000 2.348 81 D HA -0.007 4.633 4.640 0.000 0.000 0.216 81 D C 0.990 177.287 176.300 -0.006 0.000 0.970 81 D CA 1.128 55.127 54.000 -0.002 0.000 0.889 81 D CB 0.181 40.985 40.800 0.006 0.000 0.912 81 D HN 0.382 nan 8.370 nan 0.000 0.524 82 G N 0.219 109.012 108.800 -0.012 0.000 2.144 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 82 G C 0.179 175.067 174.900 -0.021 0.000 0.988 82 G CA -0.202 44.891 45.100 -0.013 0.000 0.659 82 G HN 0.295 nan 8.290 nan 0.000 0.522 83 L N 0.450 121.653 121.223 -0.033 0.000 2.418 83 L HA 0.486 4.826 4.340 0.000 0.000 0.265 83 L C 0.526 177.359 176.870 -0.063 0.000 1.143 83 L CA -0.623 54.187 54.840 -0.050 0.000 0.809 83 L CB 0.813 42.829 42.059 -0.072 0.000 1.124 83 L HN -0.126 nan 8.230 nan 0.000 0.456 84 K N 4.037 124.402 120.400 -0.059 0.000 2.281 84 K HA 0.447 4.767 4.320 0.000 0.000 0.272 84 K C -0.598 175.945 176.600 -0.095 0.000 1.048 84 K CA -0.345 55.908 56.287 -0.057 0.000 0.898 84 K CB 1.215 33.700 32.500 -0.025 0.000 1.128 84 K HN 0.464 nan 8.250 nan 0.000 0.460 85 L N 4.815 125.949 121.223 -0.148 0.000 2.418 85 L HA 0.271 4.611 4.340 0.000 0.000 0.265 85 L C -1.556 175.260 176.870 -0.089 0.000 1.143 85 L CA -1.865 52.812 54.840 -0.272 0.000 0.809 85 L CB 0.225 41.996 42.059 -0.481 0.000 1.124 85 L HN 0.338 nan 8.230 nan 0.000 0.456 86 P HA -0.065 nan 4.420 nan 0.000 0.271 86 P C 0.060 177.459 177.300 0.165 0.000 1.218 86 P CA -0.059 63.101 63.100 0.099 0.000 0.780 86 P CB 0.604 32.385 31.700 0.135 0.000 0.901 87 Y N 2.272 122.607 120.300 0.058 0.000 2.293 87 Y HA -0.184 4.367 4.550 0.002 0.000 0.291 87 Y C 1.717 177.673 175.900 0.094 0.000 1.137 87 Y CA 1.315 59.452 58.100 0.062 0.000 1.202 87 Y CB 0.031 38.515 38.460 0.040 0.000 0.990 87 Y HN 0.350 nan 8.280 nan 0.000 0.537 88 N N -0.126 118.653 118.700 0.132 0.000 2.410 88 N HA -0.124 4.616 4.740 0.000 0.000 0.231 88 N C 0.942 176.508 175.510 0.092 0.000 1.172 88 N CA -0.050 53.038 53.050 0.063 0.000 0.849 88 N CB -1.361 37.173 38.487 0.078 0.000 1.116 88 N HN 0.288 nan 8.380 nan 0.000 0.485 89 F N 1.669 121.585 119.950 -0.055 0.000 2.202 89 F HA -0.160 4.367 4.527 0.001 0.000 0.301 89 F C 1.236 177.011 175.800 -0.041 0.000 1.082 89 F CA 1.297 59.276 58.000 -0.036 0.000 1.313 89 F CB 0.017 38.998 39.000 -0.031 0.000 1.024 89 F HN 0.015 nan 8.300 nan 0.000 0.495 90 D N -0.299 120.070 120.400 -0.051 0.000 2.149 90 D HA -0.190 4.450 4.640 0.000 0.000 0.198 90 D C 2.666 178.880 176.300 -0.144 0.000 0.990 90 D CA 1.515 55.440 54.000 -0.125 0.000 0.839 90 D CB -0.943 39.809 40.800 -0.079 0.000 0.948 90 D HN 0.333 nan 8.370 nan 0.000 0.460 91 L N 0.428 121.593 121.223 -0.097 0.000 2.046 91 L HA -0.070 4.270 4.340 0.000 0.000 0.208 91 L C 2.372 179.171 176.870 -0.118 0.000 1.077 91 L CA 1.053 55.844 54.840 -0.081 0.000 0.747 91 L CB -1.148 40.889 42.059 -0.036 0.000 0.896 91 L HN 0.171 nan 8.230 nan 0.000 0.432 92 L N -0.376 120.751 121.223 -0.161 0.000 2.046 92 L HA -0.102 4.238 4.340 0.000 0.000 0.208 92 L C 2.331 179.026 176.870 -0.292 0.000 1.077 92 L CA 2.133 56.853 54.840 -0.200 0.000 0.747 92 L CB -0.875 41.080 42.059 -0.173 0.000 0.896 92 L HN 0.350 nan 8.230 nan 0.000 0.432 93 L N -0.443 120.511 121.223 -0.449 0.000 2.083 93 L HA -0.204 4.136 4.340 0.000 0.000 0.209 93 L C 2.201 178.966 176.870 -0.175 0.000 1.083 93 L CA 1.521 56.148 54.840 -0.355 0.000 0.752 93 L CB -1.095 40.730 42.059 -0.390 0.000 0.899 93 L HN 0.273 nan 8.230 nan 0.000 0.433 94 D N -0.770 119.544 120.400 -0.144 0.000 2.144 94 D HA -0.182 4.458 4.640 0.000 0.000 0.199 94 D C 2.254 178.511 176.300 -0.072 0.000 0.984 94 D CA 0.936 54.884 54.000 -0.086 0.000 0.834 94 D CB -0.049 40.709 40.800 -0.070 0.000 0.955 94 D HN 0.465 nan 8.370 nan 0.000 0.465 95 Q N -0.092 119.659 119.800 -0.081 0.000 2.123 95 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 95 Q C 2.418 178.381 176.000 -0.062 0.000 0.966 95 Q CA 0.580 56.346 55.803 -0.061 0.000 0.845 95 Q CB 0.109 28.812 28.738 -0.058 0.000 0.907 95 Q HN 0.337 nan 8.270 nan 0.000 0.439 96 I N 0.956 121.478 120.570 -0.079 0.000 2.315 96 I HA -0.188 3.982 4.170 0.000 0.000 0.248 96 I C 1.012 177.108 176.117 -0.035 0.000 1.117 96 I CA 0.567 61.830 61.300 -0.060 0.000 1.404 96 I CB -0.079 37.882 38.000 -0.067 0.000 1.071 96 I HN 0.103 nan 8.210 nan 0.000 0.419 97 D N 0.688 121.067 120.400 -0.035 0.000 2.662 97 D HA -0.026 4.614 4.640 0.000 0.000 0.228 97 D C 1.489 177.775 176.300 -0.023 0.000 1.093 97 D CA 0.180 54.169 54.000 -0.018 0.000 1.075 97 D CB 0.197 40.984 40.800 -0.022 0.000 1.122 97 D HN 0.218 nan 8.370 nan 0.000 0.475 98 S N 1.116 116.801 115.700 -0.026 0.000 2.453 98 S HA -0.183 4.287 4.470 0.000 0.000 0.231 98 S C 1.305 175.891 174.600 -0.023 0.000 1.005 98 S CA 0.552 58.734 58.200 -0.030 0.000 0.949 98 S CB -0.061 63.111 63.200 -0.047 0.000 0.774 98 S HN 0.455 nan 8.310 nan 0.000 0.510 99 D N 0.660 121.048 120.400 -0.019 0.000 2.339 99 D HA 0.217 4.857 4.640 0.000 0.000 0.217 99 D C 1.383 177.673 176.300 -0.016 0.000 1.050 99 D CA 0.505 54.496 54.000 -0.015 0.000 0.856 99 D CB -0.829 39.963 40.800 -0.013 0.000 0.922 99 D HN 0.502 nan 8.370 nan 0.000 0.518 100 G N 0.643 109.432 108.800 -0.019 0.000 2.168 100 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 100 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 100 G C 1.120 176.003 174.900 -0.027 0.000 0.997 100 G CA 1.032 46.119 45.100 -0.022 0.000 0.708 100 G HN 0.698 nan 8.290 nan 0.000 0.520 101 S N -1.143 114.538 115.700 -0.032 0.000 2.481 101 S HA 0.345 4.815 4.470 0.000 0.000 0.231 101 S C 2.399 176.970 174.600 -0.050 0.000 0.996 101 S CA 1.571 59.743 58.200 -0.047 0.000 0.942 101 S CB 0.021 63.181 63.200 -0.068 0.000 0.768 101 S HN 2.396 nan 8.310 nan 0.000 0.520 102 G N 0.532 109.311 108.800 -0.034 0.000 2.232 102 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 102 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 102 G C -0.036 174.858 174.900 -0.010 0.000 0.996 102 G CA 0.172 45.257 45.100 -0.025 0.000 0.626 102 G HN 0.635 nan 8.290 nan 0.000 0.509 103 K N -0.361 120.031 120.400 -0.013 0.000 2.395 103 K HA 0.757 5.077 4.320 0.000 0.000 0.247 103 K C -0.726 175.920 176.600 0.077 0.000 0.973 103 K CA -1.010 55.301 56.287 0.041 0.000 0.828 103 K CB 2.258 34.769 32.500 0.019 0.000 1.272 103 K HN 0.108 nan 8.250 nan 0.000 0.439 104 I N 2.858 123.526 120.570 0.163 0.000 2.328 104 I HA 0.080 4.250 4.170 0.000 0.000 0.287 104 I C -0.233 176.070 176.117 0.310 0.000 1.012 104 I CA -0.654 60.765 61.300 0.199 0.000 1.195 104 I CB 0.957 39.084 38.000 0.212 0.000 1.350 104 I HN 0.661 nan 8.210 nan 0.000 0.464 105 D N 4.829 125.376 120.400 0.245 0.000 2.383 105 D HA -0.046 4.594 4.640 0.000 0.000 0.248 105 D C 1.037 177.465 176.300 0.214 0.000 1.170 105 D CA -0.313 53.865 54.000 0.296 0.000 0.977 105 D CB 0.626 41.549 40.800 0.204 0.000 1.120 105 D HN 0.466 nan 8.370 nan 0.000 0.481 106 Y N 0.351 120.604 120.300 -0.079 0.000 2.102 106 Y HA -0.314 4.235 4.550 -0.001 0.000 0.280 106 Y C 2.459 178.215 175.900 -0.240 0.000 1.178 106 Y CA 3.273 61.043 58.100 -0.550 0.000 1.146 106 Y CB -1.116 37.071 38.460 -0.455 0.000 0.968 106 Y HN 0.604 nan 8.280 nan 0.000 0.504 107 T N -2.077 112.367 114.554 -0.183 0.000 2.684 107 T HA -0.241 4.109 4.350 0.000 0.000 0.267 107 T C 1.690 176.299 174.700 -0.151 0.000 1.036 107 T CA 1.860 63.817 62.100 -0.238 0.000 1.148 107 T CB -0.654 68.165 68.868 -0.082 0.000 0.863 107 T HN 0.586 nan 8.240 nan 0.000 0.436 108 E N 0.231 120.405 120.200 -0.044 0.000 2.077 108 E HA 0.008 4.358 4.350 0.000 0.000 0.193 108 E C 1.794 178.396 176.600 0.003 0.000 0.989 108 E CA 1.128 57.520 56.400 -0.013 0.000 0.800 108 E CB -0.349 29.372 29.700 0.037 0.000 0.746 108 E HN 0.602 nan 8.360 nan 0.000 0.452 109 F N 1.541 121.442 119.950 -0.082 0.000 2.102 109 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 109 F C 1.952 177.689 175.800 -0.104 0.000 1.105 109 F CA 1.150 59.130 58.000 -0.033 0.000 1.239 109 F CB 0.005 39.033 39.000 0.047 0.000 0.991 109 F HN -0.066 nan 8.300 nan 0.000 0.474 110 I N 0.994 121.478 120.570 -0.144 0.000 2.163 110 I HA -0.283 3.887 4.170 0.000 0.000 0.243 110 I C 2.755 178.732 176.117 -0.233 0.000 1.085 110 I CA 1.582 62.738 61.300 -0.241 0.000 1.347 110 I CB -2.146 35.651 38.000 -0.337 0.000 1.044 110 I HN 0.264 nan 8.210 nan 0.000 0.408 111 A N 0.337 123.041 122.820 -0.193 0.000 2.070 111 A HA -0.002 4.318 4.320 0.000 0.000 0.220 111 A C 2.393 179.885 177.584 -0.154 0.000 1.159 111 A CA 1.829 53.774 52.037 -0.153 0.000 0.656 111 A CB -0.456 18.469 19.000 -0.124 0.000 0.800 111 A HN 0.455 nan 8.150 nan 0.000 0.453 112 A N -1.336 121.373 122.820 -0.185 0.000 2.085 112 A HA 0.568 4.888 4.320 0.000 0.000 0.208 112 A C 2.161 179.612 177.584 -0.223 0.000 1.191 112 A CA 1.088 53.021 52.037 -0.174 0.000 0.799 112 A CB -0.371 18.546 19.000 -0.139 0.000 0.877 112 A HN 0.855 nan 8.150 nan 0.000 0.473 113 A N -1.109 121.491 122.820 -0.367 0.000 2.081 113 A HA 0.414 4.734 4.320 0.000 0.000 0.214 113 A C 0.677 178.128 177.584 -0.222 0.000 1.158 113 A CA 0.294 52.100 52.037 -0.385 0.000 0.724 113 A CB -0.169 18.357 19.000 -0.790 0.000 0.826 113 A HN 0.502 nan 8.150 nan 0.000 0.463 114 L N 1.433 122.546 121.223 -0.184 0.000 2.259 114 L HA 0.321 4.661 4.340 0.000 0.000 0.288 114 L C -0.634 176.180 176.870 -0.093 0.000 1.051 114 L CA -0.724 54.050 54.840 -0.110 0.000 0.824 114 L CB 0.301 42.303 42.059 -0.095 0.000 1.206 114 L HN 0.161 nan 8.230 nan 0.000 0.429 115 D N 3.926 124.284 120.400 -0.070 0.000 2.383 115 D HA 0.007 4.647 4.640 0.000 0.000 0.252 115 D C 0.889 177.154 176.300 -0.057 0.000 1.166 115 D CA -0.314 53.649 54.000 -0.062 0.000 0.879 115 D CB 1.161 41.933 40.800 -0.045 0.000 1.164 115 D HN 0.462 nan 8.370 nan 0.000 0.462 116 R N 3.515 123.972 120.500 -0.071 0.000 2.174 116 R HA -0.220 4.120 4.340 0.000 0.000 0.253 116 R C 1.699 177.966 176.300 -0.055 0.000 1.165 116 R CA 1.008 57.063 56.100 -0.075 0.000 0.984 116 R CB -0.470 29.771 30.300 -0.098 0.000 0.873 116 R HN 0.397 nan 8.270 nan 0.000 0.456 117 K N 1.528 121.901 120.400 -0.044 0.000 2.152 117 K HA -0.153 4.167 4.320 0.000 0.000 0.206 117 K C 1.744 178.335 176.600 -0.015 0.000 1.048 117 K CA 1.491 57.760 56.287 -0.030 0.000 0.933 117 K CB -0.096 32.389 32.500 -0.024 0.000 0.721 117 K HN 0.311 nan 8.250 nan 0.000 0.447 118 Q N -0.244 119.548 119.800 -0.013 0.000 2.482 118 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 118 Q C -0.313 175.695 176.000 0.013 0.000 0.961 118 Q CA 0.049 55.854 55.803 0.002 0.000 0.945 118 Q CB 0.123 28.862 28.738 0.001 0.000 1.012 118 Q HN 0.246 nan 8.270 nan 0.000 0.515 119 L N 2.662 123.888 121.223 0.005 0.000 2.385 119 L HA 0.102 4.442 4.340 0.000 0.000 0.285 119 L C 0.621 177.520 176.870 0.049 0.000 1.125 119 L CA -0.598 54.257 54.840 0.025 0.000 0.890 119 L CB 0.061 42.120 42.059 0.001 0.000 1.251 119 L HN 0.117 nan 8.230 nan 0.000 0.445 120 S N 2.393 118.136 115.700 0.071 0.000 2.596 120 S HA 0.085 4.555 4.470 0.000 0.000 0.260 120 S C 1.229 175.917 174.600 0.147 0.000 1.336 120 S CA -0.536 57.717 58.200 0.089 0.000 0.993 120 S CB 0.946 64.195 63.200 0.081 0.000 0.923 120 S HN 0.745 nan 8.310 nan 0.000 0.567 121 K N 0.755 121.255 120.400 0.168 0.000 2.097 121 K HA -0.194 4.126 4.320 0.000 0.000 0.206 121 K C 1.997 178.765 176.600 0.279 0.000 1.049 121 K CA 1.509 57.973 56.287 0.295 0.000 0.933 121 K CB -0.374 32.273 32.500 0.244 0.000 0.717 121 K HN 0.649 nan 8.250 nan 0.000 0.442 122 K N 0.756 121.252 120.400 0.159 0.000 2.032 122 K HA -0.152 4.168 4.320 0.000 0.000 0.209 122 K C 2.082 178.815 176.600 0.222 0.000 1.048 122 K CA 1.198 57.577 56.287 0.153 0.000 0.927 122 K CB -0.056 32.499 32.500 0.092 0.000 0.712 122 K HN 0.060 nan 8.250 nan 0.000 0.441 123 L N 1.319 122.655 121.223 0.189 0.000 2.046 123 L HA -0.181 4.159 4.340 0.000 0.000 0.208 123 L C 2.261 179.284 176.870 0.255 0.000 1.077 123 L CA 1.194 56.144 54.840 0.183 0.000 0.747 123 L CB -0.589 41.544 42.059 0.124 0.000 0.896 123 L HN 0.257 nan 8.230 nan 0.000 0.432 124 I N -1.471 119.288 120.570 0.315 0.000 2.163 124 I HA -0.358 3.812 4.170 0.000 0.000 0.243 124 I C 2.497 178.998 176.117 0.640 0.000 1.085 124 I CA 1.610 63.175 61.300 0.441 0.000 1.347 124 I CB -1.237 36.983 38.000 0.367 0.000 1.044 124 I HN 0.278 nan 8.210 nan 0.000 0.408 125 Y N 0.895 121.503 120.300 0.513 0.000 2.224 125 Y HA -0.272 4.278 4.550 0.000 0.000 0.289 125 Y C 2.915 178.988 175.900 0.287 0.000 1.146 125 Y CA 1.361 59.699 58.100 0.396 0.000 1.182 125 Y CB -0.394 38.094 38.460 0.047 0.000 0.983 125 Y HN 0.164 nan 8.280 nan 0.000 0.524 126 C N -0.202 119.255 119.300 0.262 0.000 2.376 126 C HA -0.318 4.143 4.460 0.000 0.000 0.275 126 C C 3.036 178.062 174.990 0.060 0.000 1.200 126 C CA 1.669 60.766 59.018 0.132 0.000 1.756 126 C CB -1.662 26.163 27.740 0.141 0.000 2.050 126 C HN 0.727 nan 8.230 nan 0.000 0.460 127 A N -1.201 121.721 122.820 0.169 0.000 1.898 127 A HA -0.068 4.252 4.320 0.000 0.000 0.214 127 A C 1.923 179.524 177.584 0.028 0.000 1.183 127 A CA 1.331 53.469 52.037 0.169 0.000 0.622 127 A CB -0.858 18.422 19.000 0.467 0.000 0.824 127 A HN 0.534 nan 8.150 nan 0.000 0.444 128 F N 2.048 121.871 119.950 -0.211 0.000 2.091 128 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 128 F C 2.452 178.026 175.800 -0.376 0.000 1.103 128 F CA 2.361 60.022 58.000 -0.564 0.000 1.228 128 F CB -0.210 38.592 39.000 -0.329 0.000 0.984 128 F HN 0.356 nan 8.300 nan 0.000 0.477 129 R N -0.435 119.805 120.500 -0.434 0.000 2.237 129 R HA -0.033 4.307 4.340 0.000 0.000 0.219 129 R C 1.642 177.733 176.300 -0.349 0.000 1.080 129 R CA 1.465 57.298 56.100 -0.446 0.000 0.995 129 R CB -1.163 28.890 30.300 -0.413 0.000 0.875 129 R HN 0.307 nan 8.270 nan 0.000 0.462 130 V N 0.580 120.280 119.914 -0.355 0.000 2.407 130 V HA -0.116 4.004 4.120 0.000 0.000 0.245 130 V C 1.794 177.625 176.094 -0.437 0.000 1.041 130 V CA 1.426 63.493 62.300 -0.388 0.000 1.040 130 V CB -0.542 31.008 31.823 -0.456 0.000 0.671 130 V HN 0.176 nan 8.190 nan 0.000 0.455 131 F N 0.351 120.115 119.950 -0.309 0.000 2.234 131 F HA -0.023 4.503 4.527 -0.001 0.000 0.299 131 F C 1.432 177.004 175.800 -0.380 0.000 1.087 131 F CA 1.062 58.881 58.000 -0.301 0.000 1.340 131 F CB -0.307 38.528 39.000 -0.276 0.000 1.031 131 F HN 0.166 nan 8.300 nan 0.000 0.500 132 D N 0.553 120.711 120.400 -0.404 0.000 2.608 132 D HA 0.084 4.724 4.640 0.000 0.000 0.224 132 D C 1.313 177.475 176.300 -0.231 0.000 1.123 132 D CA 0.164 53.928 54.000 -0.393 0.000 1.030 132 D CB 0.217 40.632 40.800 -0.642 0.000 1.093 132 D HN -0.055 nan 8.370 nan 0.000 0.497 133 V N 2.155 121.972 119.914 -0.162 0.000 2.282 133 V HA -0.284 3.836 4.120 0.000 0.000 0.249 133 V C 1.945 177.986 176.094 -0.088 0.000 1.057 133 V CA 2.283 64.513 62.300 -0.117 0.000 1.032 133 V CB -0.500 31.271 31.823 -0.087 0.000 0.645 133 V HN 0.626 nan 8.190 nan 0.000 0.447 134 D N -1.250 119.105 120.400 -0.075 0.000 2.328 134 D HA -0.021 4.619 4.640 0.000 0.000 0.226 134 D C 0.914 177.198 176.300 -0.027 0.000 1.066 134 D CA 0.346 54.321 54.000 -0.043 0.000 0.861 134 D CB -0.917 39.862 40.800 -0.035 0.000 0.912 134 D HN 0.460 nan 8.370 nan 0.000 0.521 135 N N 0.654 119.330 118.700 -0.039 0.000 2.725 135 N HA -0.205 4.535 4.740 0.000 0.000 0.249 135 N C -0.165 175.373 175.510 0.045 0.000 1.103 135 N CA 1.125 54.177 53.050 0.003 0.000 0.707 135 N CB -1.194 37.302 38.487 0.015 0.000 1.043 135 N HN 0.540 nan 8.380 nan 0.000 0.553 136 D N -1.442 118.983 120.400 0.041 0.000 2.339 136 D HA 0.242 4.882 4.640 0.000 0.000 0.217 136 D C 1.474 177.844 176.300 0.118 0.000 1.050 136 D CA 0.856 54.895 54.000 0.064 0.000 0.856 136 D CB -0.463 40.361 40.800 0.040 0.000 0.922 136 D HN 0.516 nan 8.370 nan 0.000 0.518 137 G N -0.031 108.883 108.800 0.189 0.000 2.175 137 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 137 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 137 G C -0.144 174.991 174.900 0.392 0.000 0.982 137 G CA 0.027 45.325 45.100 0.330 0.000 0.641 137 G HN 0.457 nan 8.290 nan 0.000 0.527 138 E N -0.269 120.072 120.200 0.235 0.000 2.263 138 E HA 0.514 4.865 4.350 0.000 0.000 0.268 138 E C -0.316 176.322 176.600 0.062 0.000 0.884 138 E CA -0.886 55.633 56.400 0.199 0.000 0.766 138 E CB 1.864 31.640 29.700 0.127 0.000 1.196 138 E HN 0.294 nan 8.360 nan 0.000 0.416 139 I N 3.071 123.665 120.570 0.041 0.000 2.379 139 I HA 0.081 4.251 4.170 0.000 0.000 0.290 139 I C 0.909 177.016 176.117 -0.018 0.000 1.063 139 I CA -0.067 61.197 61.300 -0.059 0.000 1.351 139 I CB 0.505 38.456 38.000 -0.082 0.000 1.410 139 I HN 0.485 nan 8.210 nan 0.000 0.505 140 T N 0.389 114.914 114.554 -0.048 0.000 2.881 140 T HA 0.112 4.462 4.350 0.000 0.000 0.278 140 T C 1.136 175.796 174.700 -0.067 0.000 0.982 140 T CA -0.481 61.593 62.100 -0.044 0.000 0.989 140 T CB 1.724 70.561 68.868 -0.053 0.000 1.058 140 T HN 0.610 nan 8.240 nan 0.000 0.529 141 T N 0.316 114.840 114.554 -0.050 0.000 2.720 141 T HA -0.131 4.219 4.350 0.000 0.000 0.268 141 T C 2.168 176.832 174.700 -0.061 0.000 1.037 141 T CA 1.956 64.026 62.100 -0.049 0.000 1.144 141 T CB -1.112 67.746 68.868 -0.017 0.000 0.864 141 T HN 0.793 nan 8.240 nan 0.000 0.444 142 A N 0.763 123.527 122.820 -0.094 0.000 1.898 142 A HA -0.048 4.272 4.320 0.000 0.000 0.216 142 A C 2.159 179.528 177.584 -0.359 0.000 1.181 142 A CA 1.836 53.761 52.037 -0.187 0.000 0.620 142 A CB -0.587 18.275 19.000 -0.231 0.000 0.819 142 A HN 0.711 nan 8.150 nan 0.000 0.442 143 E N -0.759 119.280 120.200 -0.268 0.000 2.051 143 E HA -0.184 4.167 4.350 0.000 0.000 0.192 143 E C 1.951 178.500 176.600 -0.086 0.000 0.991 143 E CA 1.232 57.505 56.400 -0.212 0.000 0.799 143 E CB -0.259 29.355 29.700 -0.144 0.000 0.748 143 E HN 0.469 nan 8.360 nan 0.000 0.449 144 L N 1.014 122.180 121.223 -0.095 0.000 2.046 144 L HA -0.108 4.232 4.340 0.000 0.000 0.208 144 L C 2.179 178.990 176.870 -0.099 0.000 1.077 144 L CA 1.973 56.738 54.840 -0.124 0.000 0.747 144 L CB -0.698 41.186 42.059 -0.292 0.000 0.896 144 L HN 0.045 nan 8.230 nan 0.000 0.432 145 A N -1.440 121.371 122.820 -0.016 0.000 1.902 145 A HA -0.249 4.072 4.320 0.000 0.000 0.217 145 A C 2.189 179.908 177.584 0.224 0.000 1.181 145 A CA 1.790 53.898 52.037 0.119 0.000 0.623 145 A CB -1.053 18.105 19.000 0.262 0.000 0.818 145 A HN 0.710 nan 8.150 nan 0.000 0.443 146 H N -0.736 118.353 119.070 0.031 0.000 2.319 146 H HA -0.129 4.427 4.556 0.000 0.000 0.299 146 H C 2.029 177.358 175.328 0.002 0.000 1.092 146 H CA 1.253 57.319 56.048 0.031 0.000 1.302 146 H CB -0.082 29.685 29.762 0.008 0.000 1.373 146 H HN 0.360 nan 8.280 nan 0.000 0.497 147 I N 0.924 121.557 120.570 0.105 0.000 2.202 147 I HA -0.230 3.940 4.170 0.000 0.000 0.242 147 I C 2.561 178.670 176.117 -0.012 0.000 1.091 147 I CA 1.095 62.414 61.300 0.032 0.000 1.368 147 I CB -1.000 37.019 38.000 0.032 0.000 1.058 147 I HN 0.254 nan 8.210 nan 0.000 0.410 148 L N -0.903 120.254 121.223 -0.110 0.000 2.083 148 L HA -0.237 4.103 4.340 0.000 0.000 0.209 148 L C 2.467 179.146 176.870 -0.319 0.000 1.083 148 L CA 1.560 56.220 54.840 -0.299 0.000 0.752 148 L CB -0.542 41.121 42.059 -0.660 0.000 0.899 148 L HN 0.185 nan 8.230 nan 0.000 0.433 149 Y N -1.353 118.960 120.300 0.021 0.000 2.522 149 Y HA 0.049 4.599 4.550 -0.001 0.000 0.277 149 Y C 2.052 177.944 175.900 -0.015 0.000 1.104 149 Y CA 0.350 58.451 58.100 0.002 0.000 1.260 149 Y CB -0.288 38.169 38.460 -0.005 0.000 1.151 149 Y HN 0.189 nan 8.280 nan 0.000 0.539 150 N N -1.308 117.459 118.700 0.113 0.000 2.388 150 N HA 0.193 4.933 4.740 0.000 0.000 0.176 150 N C 1.537 177.060 175.510 0.021 0.000 1.062 150 N CA 0.716 53.786 53.050 0.033 0.000 0.895 150 N CB 0.401 38.863 38.487 -0.041 0.000 1.018 150 N HN 0.300 nan 8.380 nan 0.000 0.456 151 G N 0.945 109.757 108.800 0.019 0.000 2.176 151 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 151 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 151 G C -0.063 174.829 174.900 -0.014 0.000 0.979 151 G CA 0.667 45.767 45.100 0.000 0.000 0.641 151 G HN 0.691 nan 8.290 nan 0.000 0.530 152 N N -2.454 116.245 118.700 -0.001 0.000 3.261 152 N HA 0.465 5.205 4.740 0.000 0.000 0.248 152 N C 0.923 176.455 175.510 0.037 0.000 1.498 152 N CA -0.243 52.804 53.050 -0.004 0.000 0.884 152 N CB 0.107 38.588 38.487 -0.010 0.000 1.428 152 N HN 0.046 nan 8.380 nan 0.000 0.517 153 K N -1.595 118.831 120.400 0.043 0.000 2.365 153 K HA 0.103 4.423 4.320 0.000 0.000 0.199 153 K C 0.292 177.001 176.600 0.183 0.000 1.045 153 K CA 0.909 57.266 56.287 0.116 0.000 0.962 153 K CB -0.580 31.953 32.500 0.055 0.000 0.759 153 K HN 0.637 nan 8.250 nan 0.000 0.469 154 K N 1.416 121.846 120.400 0.050 0.000 2.118 154 K HA 0.621 4.941 4.320 0.000 0.000 0.254 154 K C 0.339 176.868 176.600 -0.119 0.000 0.961 154 K CA -0.180 56.107 56.287 -0.001 0.000 0.876 154 K CB 1.063 33.563 32.500 -0.001 0.000 1.077 154 K HN 0.480 nan 8.250 nan 0.000 0.440 155 G N 0.021 108.728 108.800 -0.155 0.000 2.354 155 G HA2 0.106 4.066 3.960 0.000 0.000 0.582 155 G HA3 0.106 4.066 3.960 0.000 0.000 0.582 155 G C -1.258 173.512 174.900 -0.217 0.000 1.316 155 G CA -0.374 44.629 45.100 -0.162 0.000 0.995 155 G HN 1.139 nan 8.290 nan 0.000 0.573 156 N N -0.492 118.126 118.700 -0.137 0.000 2.472 156 N HA 0.645 5.385 4.740 0.000 0.000 0.277 156 N C 0.111 175.550 175.510 -0.118 0.000 1.081 156 N CA -0.235 52.752 53.050 -0.106 0.000 0.973 156 N CB 0.447 38.895 38.487 -0.064 0.000 1.105 156 N HN 0.591 nan 8.380 nan 0.000 0.470 157 I N 0.550 121.069 120.570 -0.085 0.000 2.957 157 I HA 0.426 4.596 4.170 0.000 0.000 0.310 157 I C 0.400 176.503 176.117 -0.024 0.000 1.063 157 I CA -0.964 60.315 61.300 -0.036 0.000 1.033 157 I CB 2.195 40.234 38.000 0.065 0.000 1.230 157 I HN 0.550 nan 8.210 nan 0.000 0.447 158 T N -0.916 113.615 114.554 -0.039 0.000 2.949 158 T HA 0.272 4.622 4.350 0.000 0.000 0.287 158 T C 0.335 175.030 174.700 -0.008 0.000 1.034 158 T CA -0.526 61.556 62.100 -0.030 0.000 1.018 158 T CB 1.850 70.684 68.868 -0.056 0.000 1.135 158 T HN 0.539 nan 8.240 nan 0.000 0.532 159 Q N 0.206 120.005 119.800 -0.002 0.000 2.167 159 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 159 Q C 2.344 178.345 176.000 0.003 0.000 0.970 159 Q CA 1.613 57.420 55.803 0.008 0.000 0.855 159 Q CB -0.315 28.427 28.738 0.007 0.000 0.911 159 Q HN 0.752 nan 8.270 nan 0.000 0.438 160 R N -0.152 120.340 120.500 -0.013 0.000 2.081 160 R HA -0.152 4.188 4.340 0.000 0.000 0.235 160 R C 1.225 177.511 176.300 -0.022 0.000 1.131 160 R CA 1.762 57.851 56.100 -0.018 0.000 0.960 160 R CB -0.164 30.117 30.300 -0.032 0.000 0.856 160 R HN 0.322 nan 8.270 nan 0.000 0.436 161 D N -0.100 120.267 120.400 -0.055 0.000 2.104 161 D HA -0.144 4.497 4.640 0.000 0.000 0.194 161 D C 1.950 178.304 176.300 0.090 0.000 0.994 161 D CA 1.333 55.304 54.000 -0.047 0.000 0.830 161 D CB -0.203 40.517 40.800 -0.134 0.000 0.959 161 D HN 0.112 nan 8.370 nan 0.000 0.452 162 V N 1.778 121.732 119.914 0.067 0.000 2.343 162 V HA -0.226 3.894 4.120 0.000 0.000 0.247 162 V C 2.032 178.156 176.094 0.050 0.000 1.051 162 V CA 1.459 63.800 62.300 0.070 0.000 1.036 162 V CB -0.475 31.378 31.823 0.050 0.000 0.654 162 V HN 0.125 nan 8.190 nan 0.000 0.451 163 N N 0.099 118.821 118.700 0.036 0.000 2.120 163 N HA -0.158 4.582 4.740 0.000 0.000 0.188 163 N C 1.954 177.487 175.510 0.038 0.000 1.024 163 N CA 1.315 54.383 53.050 0.030 0.000 0.852 163 N CB -0.435 38.064 38.487 0.021 0.000 1.003 163 N HN 0.411 nan 8.380 nan 0.000 0.424 164 R N 0.526 121.058 120.500 0.054 0.000 2.083 164 R HA -0.050 4.290 4.340 0.000 0.000 0.237 164 R C 1.860 178.199 176.300 0.065 0.000 1.137 164 R CA 1.061 57.203 56.100 0.070 0.000 0.951 164 R CB -0.170 30.193 30.300 0.106 0.000 0.851 164 R HN 0.028 nan 8.270 nan 0.000 0.434 165 V N 1.113 121.071 119.914 0.073 0.000 2.427 165 V HA -0.228 3.892 4.120 0.000 0.000 0.248 165 V C 2.343 178.432 176.094 -0.008 0.000 1.051 165 V CA 1.783 64.089 62.300 0.010 0.000 1.048 165 V CB -0.480 31.343 31.823 0.000 0.000 0.666 165 V HN 0.369 nan 8.190 nan 0.000 0.456 166 K N 0.347 120.754 120.400 0.012 0.000 2.063 166 K HA -0.240 4.080 4.320 0.000 0.000 0.208 166 K C 2.398 179.008 176.600 0.016 0.000 1.048 166 K CA 1.733 58.027 56.287 0.011 0.000 0.928 166 K CB -0.178 32.331 32.500 0.016 0.000 0.713 166 K HN 0.285 nan 8.250 nan 0.000 0.442 167 R N 0.127 120.641 120.500 0.022 0.000 2.092 167 R HA -0.077 4.263 4.340 0.000 0.000 0.231 167 R C 2.306 178.622 176.300 0.027 0.000 1.119 167 R CA 1.502 57.618 56.100 0.026 0.000 0.970 167 R CB -0.107 30.210 30.300 0.029 0.000 0.864 167 R HN 0.268 nan 8.270 nan 0.000 0.440 168 M N 0.115 119.726 119.600 0.019 0.000 2.065 168 M HA -0.241 4.239 4.480 0.000 0.000 0.259 168 M C 2.213 178.533 176.300 0.032 0.000 1.071 168 M CA 1.892 57.203 55.300 0.018 0.000 1.109 168 M CB -0.318 32.262 32.600 -0.033 0.000 1.313 168 M HN 0.168 nan 8.290 nan 0.000 0.408 169 I N -0.490 120.090 120.570 0.017 0.000 2.264 169 I HA -0.332 3.838 4.170 0.000 0.000 0.248 169 I C 2.466 178.608 176.117 0.042 0.000 1.111 169 I CA 1.328 62.650 61.300 0.037 0.000 1.382 169 I CB -0.536 37.475 38.000 0.018 0.000 1.060 169 I HN 0.311 nan 8.210 nan 0.000 0.418 170 R N 0.636 121.156 120.500 0.033 0.000 2.139 170 R HA -0.208 4.132 4.340 0.000 0.000 0.243 170 R C 1.584 177.903 176.300 0.033 0.000 1.145 170 R CA 1.714 57.834 56.100 0.033 0.000 0.976 170 R CB -0.434 29.885 30.300 0.031 0.000 0.866 170 R HN 0.393 nan 8.270 nan 0.000 0.449 171 D N -0.633 119.787 120.400 0.034 0.000 2.312 171 D HA -0.056 4.584 4.640 0.000 0.000 0.211 171 D C 1.547 177.856 176.300 0.015 0.000 0.964 171 D CA 0.700 54.716 54.000 0.027 0.000 0.877 171 D CB 0.324 41.141 40.800 0.029 0.000 0.924 171 D HN 0.051 nan 8.370 nan 0.000 0.515 172 V N -0.196 119.735 119.914 0.029 0.000 3.212 172 V HA 0.020 4.140 4.120 0.000 0.000 0.244 172 V C 0.539 176.646 176.094 0.020 0.000 1.151 172 V CA -0.163 62.146 62.300 0.015 0.000 1.119 172 V CB 0.191 32.051 31.823 0.062 0.000 0.838 172 V HN 0.025 nan 8.190 nan 0.000 0.470 173 D N 0.970 121.394 120.400 0.041 0.000 2.455 173 D HA 0.071 4.711 4.640 0.000 0.000 0.241 173 D C 0.898 177.221 176.300 0.038 0.000 1.138 173 D CA 0.705 54.734 54.000 0.049 0.000 0.877 173 D CB 0.942 41.773 40.800 0.051 0.000 1.187 173 D HN 0.195 nan 8.370 nan 0.000 0.451 174 K N 1.744 122.174 120.400 0.050 0.000 2.425 174 K HA 0.041 4.361 4.320 0.000 0.000 0.201 174 K C 0.558 177.192 176.600 0.057 0.000 1.128 174 K CA -0.053 56.264 56.287 0.050 0.000 1.000 174 K CB 0.352 32.888 32.500 0.060 0.000 0.961 174 K HN 0.370 nan 8.250 nan 0.000 0.555 175 N N 0.281 119.019 118.700 0.062 0.000 2.204 175 N HA 0.003 4.743 4.740 0.000 0.000 0.219 175 N C -0.069 175.467 175.510 0.043 0.000 1.151 175 N CA -0.148 52.934 53.050 0.053 0.000 0.867 175 N CB 0.103 38.626 38.487 0.060 0.000 1.043 175 N HN -0.120 nan 8.380 nan 0.000 0.516 176 N N 0.816 119.541 118.700 0.041 0.000 2.725 176 N HA -0.187 4.553 4.740 0.000 0.000 0.249 176 N C -0.436 175.094 175.510 0.033 0.000 1.103 176 N CA 1.205 54.275 53.050 0.034 0.000 0.707 176 N CB -1.152 37.351 38.487 0.027 0.000 1.043 176 N HN 0.724 nan 8.380 nan 0.000 0.553 177 D N -1.886 118.538 120.400 0.040 0.000 2.349 177 D HA 0.250 4.890 4.640 0.000 0.000 0.214 177 D C 1.430 177.752 176.300 0.037 0.000 1.063 177 D CA 0.862 54.885 54.000 0.039 0.000 0.847 177 D CB -0.518 40.309 40.800 0.045 0.000 0.933 177 D HN 0.403 nan 8.370 nan 0.000 0.513 178 G N 0.256 109.079 108.800 0.038 0.000 2.155 178 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 178 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 178 G C 0.100 175.022 174.900 0.037 0.000 0.983 178 G CA 0.582 45.702 45.100 0.033 0.000 0.676 178 G HN 0.521 nan 8.290 nan 0.000 0.528 179 K N -0.751 119.681 120.400 0.054 0.000 2.395 179 K HA 0.740 5.060 4.320 0.000 0.000 0.247 179 K C -0.385 176.279 176.600 0.106 0.000 0.973 179 K CA -1.081 55.247 56.287 0.068 0.000 0.828 179 K CB 2.063 34.606 32.500 0.071 0.000 1.272 179 K HN 0.106 nan 8.250 nan 0.000 0.439 180 I N 2.657 123.313 120.570 0.142 0.000 2.330 180 I HA 0.118 4.288 4.170 0.000 0.000 0.289 180 I C -0.196 176.122 176.117 0.334 0.000 1.001 180 I CA -0.704 60.728 61.300 0.219 0.000 1.193 180 I CB 1.089 39.249 38.000 0.267 0.000 1.345 180 I HN 0.676 nan 8.210 nan 0.000 0.461 181 D N 4.907 125.481 120.400 0.289 0.000 2.466 181 D HA 0.059 4.699 4.640 0.000 0.000 0.262 181 D C 0.867 177.253 176.300 0.143 0.000 1.177 181 D CA -0.499 53.682 54.000 0.301 0.000 1.035 181 D CB 0.665 41.592 40.800 0.211 0.000 1.105 181 D HN 0.395 nan 8.370 nan 0.000 0.551 182 F N 0.039 119.772 119.950 -0.362 0.000 2.126 182 F HA -0.179 4.348 4.527 0.000 0.000 0.299 182 F C 2.315 178.058 175.800 -0.096 0.000 1.096 182 F CA 2.215 59.830 58.000 -0.643 0.000 1.255 182 F CB -0.553 38.084 39.000 -0.604 0.000 0.997 182 F HN 0.617 nan 8.300 nan 0.000 0.479 183 H N 0.070 119.054 119.070 -0.144 0.000 2.319 183 H HA -0.154 4.403 4.556 0.000 0.000 0.299 183 H C 2.077 177.305 175.328 -0.167 0.000 1.092 183 H CA 2.523 58.472 56.048 -0.166 0.000 1.302 183 H CB -0.446 29.306 29.762 -0.016 0.000 1.373 183 H HN 0.457 nan 8.280 nan 0.000 0.497 184 E N -0.831 119.268 120.200 -0.169 0.000 2.077 184 E HA -0.168 4.182 4.350 0.000 0.000 0.193 184 E C 1.957 178.463 176.600 -0.157 0.000 0.989 184 E CA 1.073 57.363 56.400 -0.185 0.000 0.800 184 E CB -0.290 29.421 29.700 0.019 0.000 0.746 184 E HN 0.463 nan 8.360 nan 0.000 0.452 185 F N 1.620 121.443 119.950 -0.212 0.000 2.102 185 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 185 F C 2.356 177.950 175.800 -0.345 0.000 1.105 185 F CA 1.446 59.325 58.000 -0.202 0.000 1.239 185 F CB -0.231 38.794 39.000 0.042 0.000 0.991 185 F HN -0.144 nan 8.300 nan 0.000 0.474 186 S N 0.122 115.532 115.700 -0.483 0.000 2.374 186 S HA -0.244 4.226 4.470 0.000 0.000 0.227 186 S C 1.826 176.166 174.600 -0.433 0.000 1.037 186 S CA 1.737 59.620 58.200 -0.527 0.000 1.024 186 S CB -0.483 62.360 63.200 -0.595 0.000 0.861 186 S HN 0.526 nan 8.310 nan 0.000 0.456 187 E N 0.427 120.367 120.200 -0.434 0.000 2.268 187 E HA -0.067 4.283 4.350 0.000 0.000 0.195 187 E C 1.968 178.378 176.600 -0.317 0.000 0.995 187 E CA 0.564 56.752 56.400 -0.354 0.000 0.836 187 E CB -0.162 29.301 29.700 -0.396 0.000 0.763 187 E HN 0.519 nan 8.360 nan 0.000 0.491 188 M N 0.112 119.481 119.600 -0.384 0.000 2.156 188 M HA -0.122 4.358 4.480 0.000 0.000 0.264 188 M C 1.878 177.912 176.300 -0.442 0.000 1.067 188 M CA 1.153 56.213 55.300 -0.401 0.000 1.131 188 M CB 0.192 32.498 32.600 -0.491 0.000 1.368 188 M HN 0.069 nan 8.290 nan 0.000 0.416 189 M N 0.443 119.713 119.600 -0.550 0.000 2.254 189 M HA 0.027 4.507 4.480 0.000 0.000 0.265 189 M C 0.381 176.508 176.300 -0.289 0.000 1.066 189 M CA 1.211 56.232 55.300 -0.465 0.000 1.123 189 M CB -0.796 31.487 32.600 -0.529 0.000 1.388 189 M HN 0.069 nan 8.290 nan 0.000 0.425 190 K N 0.918 121.165 120.400 -0.255 0.000 2.182 190 K HA 0.445 4.765 4.320 0.000 0.000 0.262 190 K C -0.300 176.208 176.600 -0.153 0.000 0.957 190 K CA -0.652 55.530 56.287 -0.175 0.000 0.842 190 K CB 2.026 34.438 32.500 -0.147 0.000 1.099 190 K HN -0.079 nan 8.250 nan 0.000 0.438 191 L N 0.000 121.153 121.223 -0.117 0.000 2.949 191 L HA 0.000 4.340 4.340 0.000 0.000 0.249 191 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 191 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502