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 1ojl_1_A DATA FIRST_RESID 140 DATA SEQUENCE HMIGSSPAMQ HLLNEIAMVA PSDATVLIHG DSGTGKELVA RALHACSARS DATA SEQUENCE DRPLVTLNCA ALNESLLESE LFGHEKGAFT XXXKRREGRF VEADGGTLFL DATA SEQUENCE DEIGDISPLM QVRLLRAIQE REVQRVGSNQ TISVDVRLIA ATHRDLAEEV DATA SEQUENCE SAGRFRQDLY YRLNVVAIEM PSLRQRREDI PLLADHFLRR FAERNRKVVK DATA SEQUENCE GFTPQAMDLL IHYDWPGNIR ELENAIERAV VLLTGEYISE RELPLAIAXX DATA SEQUENCE XXXXXYSGEI QPLVDVEKEV ILAALEKTGG NKTEAARQLG ITRKTLLAKL DATA SEQUENCE SR 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 140 H HA 0.000 nan 4.556 nan 0.000 0.296 140 H C 0.000 175.281 175.328 -0.079 0.000 0.993 140 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 140 H CB 0.000 nan 29.762 nan 0.000 1.292 141 M N 2.989 122.535 119.600 -0.091 0.000 2.346 141 M HA 0.611 5.102 4.480 0.018 0.000 0.287 141 M C -2.230 174.006 176.300 -0.107 0.000 1.100 141 M CA -0.546 54.692 55.300 -0.104 0.000 0.950 141 M CB 1.286 33.841 32.600 -0.075 0.000 1.815 141 M HN 0.617 nan 8.290 nan 0.000 0.497 142 I N 3.499 123.988 120.570 -0.136 0.000 2.354 142 I HA 0.879 5.059 4.170 0.018 0.000 0.292 142 I C 0.309 176.377 176.117 -0.081 0.000 0.989 142 I CA -0.109 61.121 61.300 -0.116 0.000 1.188 142 I CB 1.937 39.839 38.000 -0.163 0.000 1.342 142 I HN 0.723 nan 8.210 nan 0.000 0.457 143 G N 3.187 111.953 108.800 -0.056 0.000 2.733 143 G HA2 0.586 4.557 3.960 0.018 0.000 0.297 143 G HA3 0.586 4.557 3.960 0.018 0.000 0.297 143 G C -1.309 173.575 174.900 -0.026 0.000 1.452 143 G CA -0.603 44.473 45.100 -0.040 0.000 0.940 143 G HN 0.752 nan 8.290 nan 0.000 0.547 144 S N -0.744 114.944 115.700 -0.019 0.000 2.288 144 S HA 0.635 5.116 4.470 0.018 0.000 0.214 144 S C -0.657 173.938 174.600 -0.009 0.000 0.720 144 S CA 0.130 58.324 58.200 -0.011 0.000 0.934 144 S CB 0.289 63.483 63.200 -0.010 0.000 1.349 144 S HN 2.331 nan 8.310 nan 0.000 0.382 145 S N 1.952 117.649 115.700 -0.005 0.000 2.547 145 S HA 0.802 5.283 4.470 0.018 0.000 0.270 145 S C -2.513 172.090 174.600 0.006 0.000 1.150 145 S CA -1.128 57.070 58.200 -0.003 0.000 0.850 145 S CB 1.517 64.712 63.200 -0.007 0.000 1.118 145 S HN 0.270 nan 8.310 nan 0.000 0.461 146 P HA -0.226 nan 4.420 nan 0.000 0.212 146 P C 1.702 179.026 177.300 0.040 0.000 1.174 146 P CA 2.677 65.785 63.100 0.014 0.000 0.934 146 P CB -0.637 31.063 31.700 0.001 0.000 0.791 147 A N 0.080 122.923 122.820 0.037 0.000 1.863 147 A HA -0.289 4.041 4.320 0.018 0.000 0.218 147 A C 2.415 180.035 177.584 0.061 0.000 1.233 147 A CA 3.436 55.513 52.037 0.066 0.000 0.655 147 A CB -1.865 17.157 19.000 0.037 0.000 0.839 147 A HN 0.202 nan 8.150 nan 0.000 0.454 148 M N -0.251 119.362 119.600 0.023 0.000 2.192 148 M HA -0.266 4.224 4.480 0.018 0.000 0.256 148 M C 2.049 178.357 176.300 0.013 0.000 1.076 148 M CA 2.401 57.703 55.300 0.004 0.000 1.075 148 M CB -0.860 31.735 32.600 -0.009 0.000 1.368 148 M HN 0.657 nan 8.290 nan 0.000 0.406 149 Q N -1.433 118.387 119.800 0.034 0.000 2.016 149 Q HA -0.231 4.120 4.340 0.018 0.000 0.200 149 Q C 2.286 178.334 176.000 0.080 0.000 0.978 149 Q CA 1.799 57.627 55.803 0.041 0.000 0.833 149 Q CB -0.491 28.269 28.738 0.037 0.000 0.895 149 Q HN 0.802 nan 8.270 nan 0.000 0.427 150 H N 0.361 119.424 119.070 -0.011 0.000 2.353 150 H HA -0.184 4.382 4.556 0.017 0.000 0.298 150 H C 2.197 177.521 175.328 -0.007 0.000 1.103 150 H CA 1.350 57.394 56.048 -0.007 0.000 1.293 150 H CB -0.033 29.725 29.762 -0.006 0.000 1.372 150 H HN 0.326 nan 8.280 nan 0.000 0.501 151 L N 1.248 122.406 121.223 -0.110 0.000 2.042 151 L HA -0.197 4.154 4.340 0.018 0.000 0.210 151 L C 2.292 179.095 176.870 -0.111 0.000 1.076 151 L CA 1.421 56.159 54.840 -0.170 0.000 0.749 151 L CB -0.691 41.312 42.059 -0.093 0.000 0.893 151 L HN 0.407 nan 8.230 nan 0.000 0.432 152 L N -0.276 120.914 121.223 -0.055 0.000 2.027 152 L HA -0.247 4.104 4.340 0.018 0.000 0.206 152 L C 2.532 179.383 176.870 -0.032 0.000 1.074 152 L CA 1.555 56.373 54.840 -0.038 0.000 0.745 152 L CB -1.196 40.851 42.059 -0.020 0.000 0.898 152 L HN 0.398 nan 8.230 nan 0.000 0.433 153 N N 0.592 119.286 118.700 -0.010 0.000 2.091 153 N HA -0.249 4.501 4.740 0.018 0.000 0.193 153 N C 1.713 177.213 175.510 -0.016 0.000 1.021 153 N CA 1.910 54.968 53.050 0.014 0.000 0.862 153 N CB 0.056 38.596 38.487 0.090 0.000 1.018 153 N HN 0.475 nan 8.380 nan 0.000 0.429 154 E N 0.429 120.580 120.200 -0.081 0.000 2.028 154 E HA -0.095 4.266 4.350 0.018 0.000 0.191 154 E C 2.284 178.849 176.600 -0.059 0.000 0.988 154 E CA 0.864 57.208 56.400 -0.093 0.000 0.799 154 E CB -0.100 29.486 29.700 -0.191 0.000 0.755 154 E HN 0.392 nan 8.360 nan 0.000 0.447 155 I N 1.493 122.025 120.570 -0.063 0.000 2.113 155 I HA -0.373 3.807 4.170 0.018 0.000 0.242 155 I C 2.627 178.724 176.117 -0.033 0.000 1.057 155 I CA 1.479 62.752 61.300 -0.046 0.000 1.314 155 I CB -0.622 37.349 38.000 -0.048 0.000 1.022 155 I HN 0.117 nan 8.210 nan 0.000 0.408 156 A N 0.161 122.964 122.820 -0.028 0.000 1.873 156 A HA -0.247 4.083 4.320 0.018 0.000 0.215 156 A C 2.262 179.836 177.584 -0.016 0.000 1.186 156 A CA 1.798 53.823 52.037 -0.020 0.000 0.616 156 A CB -0.597 18.395 19.000 -0.015 0.000 0.823 156 A HN 0.364 nan 8.150 nan 0.000 0.442 157 M N 0.245 119.838 119.600 -0.012 0.000 2.255 157 M HA -0.157 4.334 4.480 0.018 0.000 0.260 157 M C 1.939 178.233 176.300 -0.010 0.000 1.069 157 M CA 2.400 57.696 55.300 -0.007 0.000 1.089 157 M CB -0.993 31.607 32.600 -0.001 0.000 1.269 157 M HN 0.135 nan 8.290 nan 0.000 0.434 158 V N 0.407 120.312 119.914 -0.014 0.000 2.626 158 V HA -0.175 3.956 4.120 0.018 0.000 0.252 158 V C 2.548 178.633 176.094 -0.015 0.000 1.067 158 V CA 1.285 63.578 62.300 -0.013 0.000 1.081 158 V CB -1.973 29.842 31.823 -0.013 0.000 0.686 158 V HN 0.685 nan 8.190 nan 0.000 0.468 159 A N 1.001 123.809 122.820 -0.021 0.000 1.906 159 A HA -0.196 4.135 4.320 0.018 0.000 0.222 159 A C -0.633 176.934 177.584 -0.028 0.000 1.282 159 A CA 1.595 53.616 52.037 -0.027 0.000 0.675 159 A CB -2.393 16.587 19.000 -0.034 0.000 0.838 159 A HN 0.548 nan 8.150 nan 0.000 0.469 160 P HA -0.109 nan 4.420 nan 0.000 0.258 160 P C 0.801 178.088 177.300 -0.021 0.000 1.136 160 P CA 1.238 64.324 63.100 -0.024 0.000 0.761 160 P CB 0.329 32.019 31.700 -0.016 0.000 0.724 161 S N 3.207 118.891 115.700 -0.027 0.000 2.380 161 S HA -0.297 4.184 4.470 0.018 0.000 0.229 161 S C 1.669 176.266 174.600 -0.005 0.000 1.050 161 S CA 2.235 60.422 58.200 -0.023 0.000 1.100 161 S CB -0.885 62.298 63.200 -0.029 0.000 0.984 161 S HN 0.684 nan 8.310 nan 0.000 0.434 162 D N 0.970 121.371 120.400 0.001 0.000 2.191 162 D HA -0.097 4.553 4.640 0.018 0.000 0.195 162 D C 0.543 176.854 176.300 0.019 0.000 1.003 162 D CA 1.423 55.430 54.000 0.012 0.000 0.867 162 D CB -0.354 40.452 40.800 0.011 0.000 0.926 162 D HN 0.512 nan 8.370 nan 0.000 0.450 163 A N -0.536 122.293 122.820 0.014 0.000 2.327 163 A HA 0.500 4.831 4.320 0.018 0.000 0.283 163 A C 0.276 177.877 177.584 0.028 0.000 1.127 163 A CA -0.414 51.634 52.037 0.019 0.000 0.810 163 A CB 0.735 19.742 19.000 0.012 0.000 1.066 163 A HN 0.219 nan 8.150 nan 0.000 0.492 164 T N 1.121 115.697 114.554 0.037 0.000 2.913 164 T HA 0.428 4.789 4.350 0.018 0.000 0.297 164 T C -0.237 174.486 174.700 0.039 0.000 1.029 164 T CA -0.003 62.127 62.100 0.049 0.000 1.104 164 T CB 0.811 69.716 68.868 0.061 0.000 0.964 164 T HN 0.441 nan 8.240 nan 0.000 0.532 165 V N 3.793 123.737 119.914 0.051 0.000 2.482 165 V HA 0.418 4.548 4.120 0.018 0.000 0.295 165 V C -0.719 175.416 176.094 0.068 0.000 1.026 165 V CA -0.822 61.506 62.300 0.047 0.000 0.856 165 V CB 1.608 33.456 31.823 0.042 0.000 1.001 165 V HN 0.692 nan 8.190 nan 0.000 0.424 166 L N 7.379 128.632 121.223 0.051 0.000 2.296 166 L HA 0.682 5.033 4.340 0.018 0.000 0.286 166 L C -0.558 176.362 176.870 0.083 0.000 1.023 166 L CA 0.251 55.129 54.840 0.064 0.000 0.812 166 L CB 1.189 43.261 42.059 0.022 0.000 1.223 166 L HN 0.535 nan 8.230 nan 0.000 0.421 167 I N 4.670 125.311 120.570 0.119 0.000 2.377 167 I HA 0.336 4.517 4.170 0.018 0.000 0.293 167 I C -0.812 175.399 176.117 0.157 0.000 0.987 167 I CA -0.710 60.665 61.300 0.125 0.000 1.185 167 I CB 1.378 39.457 38.000 0.132 0.000 1.341 167 I HN 0.669 nan 8.210 nan 0.000 0.455 168 H N 4.223 123.316 119.070 0.039 0.000 2.569 168 H HA 0.855 5.422 4.556 0.018 0.000 0.357 168 H C -0.487 174.868 175.328 0.045 0.000 1.153 168 H CA -0.367 55.704 56.048 0.037 0.000 1.193 168 H CB 2.045 31.821 29.762 0.023 0.000 1.602 168 H HN 0.798 nan 8.280 nan 0.000 0.523 169 G N 3.325 111.732 108.800 -0.655 0.000 2.343 169 G HA2 0.083 4.054 3.960 0.018 0.000 0.298 169 G HA3 0.083 4.054 3.960 0.018 0.000 0.298 169 G C -1.533 173.238 174.900 -0.216 0.000 1.644 169 G CA -0.869 43.970 45.100 -0.435 0.000 0.958 169 G HN 0.701 nan 8.290 nan 0.000 0.702 170 D N 0.956 121.266 120.400 -0.150 0.000 2.478 170 D HA 0.274 4.925 4.640 0.018 0.000 0.234 170 D C 1.510 177.779 176.300 -0.052 0.000 1.154 170 D CA 1.169 55.128 54.000 -0.068 0.000 0.874 170 D CB 1.045 41.814 40.800 -0.052 0.000 1.198 170 D HN 0.733 nan 8.370 nan 0.000 0.455 171 S N 0.358 116.012 115.700 -0.077 0.000 2.568 171 S HA 0.378 4.859 4.470 0.018 0.000 0.282 171 S C 1.165 175.737 174.600 -0.046 0.000 1.338 171 S CA 0.095 58.255 58.200 -0.066 0.000 1.045 171 S CB 1.468 64.576 63.200 -0.152 0.000 0.873 171 S HN 0.836 nan 8.310 nan 0.000 0.516 172 G N 0.080 108.871 108.800 -0.014 0.000 2.227 172 G HA2 -0.061 3.910 3.960 0.018 0.000 0.168 172 G HA3 -0.061 3.910 3.960 0.018 0.000 0.168 172 G C 0.086 174.996 174.900 0.016 0.000 1.006 172 G CA 0.036 45.135 45.100 -0.001 0.000 0.684 172 G HN 1.273 nan 8.290 nan 0.000 0.489 173 T N -0.557 114.004 114.554 0.012 0.000 2.907 173 T HA 0.580 4.941 4.350 0.018 0.000 0.292 173 T C 1.098 175.809 174.700 0.019 0.000 1.043 173 T CA 0.809 62.918 62.100 0.016 0.000 1.003 173 T CB 1.265 70.133 68.868 -0.000 0.000 1.084 173 T HN 1.329 nan 8.240 nan 0.000 0.483 174 G N 3.421 112.229 108.800 0.013 0.000 2.809 174 G HA2 0.033 4.003 3.960 0.018 0.000 0.260 174 G HA3 0.033 4.003 3.960 0.018 0.000 0.260 174 G C 1.024 175.921 174.900 -0.005 0.000 0.734 174 G CA -0.000 45.102 45.100 0.004 0.000 2.020 174 G HN 0.826 nan 8.290 nan 0.000 0.578 175 K N 0.275 120.690 120.400 0.025 0.000 2.001 175 K HA -0.132 4.198 4.320 0.018 0.000 0.208 175 K C 2.001 178.596 176.600 -0.009 0.000 1.048 175 K CA 1.284 57.596 56.287 0.041 0.000 0.932 175 K CB -0.048 32.518 32.500 0.110 0.000 0.715 175 K HN 0.533 nan 8.250 nan 0.000 0.437 176 E N 1.754 121.977 120.200 0.038 0.000 2.086 176 E HA -0.225 4.136 4.350 0.018 0.000 0.200 176 E C 2.113 178.563 176.600 -0.250 0.000 1.012 176 E CA 1.255 57.581 56.400 -0.122 0.000 0.812 176 E CB -0.163 29.580 29.700 0.072 0.000 0.743 176 E HN 0.223 nan 8.360 nan 0.000 0.453 177 L N 0.137 121.287 121.223 -0.122 0.000 2.013 177 L HA -0.225 4.125 4.340 0.018 0.000 0.212 177 L C 2.592 179.378 176.870 -0.140 0.000 1.073 177 L CA 1.126 55.896 54.840 -0.117 0.000 0.753 177 L CB -0.509 41.507 42.059 -0.071 0.000 0.890 177 L HN 0.134 nan 8.230 nan 0.000 0.432 178 V N -0.029 119.811 119.914 -0.122 0.000 2.568 178 V HA -0.301 3.829 4.120 0.018 0.000 0.253 178 V C 2.607 178.610 176.094 -0.153 0.000 1.072 178 V CA 1.751 63.987 62.300 -0.107 0.000 1.084 178 V CB -0.824 30.958 31.823 -0.068 0.000 0.676 178 V HN 0.504 nan 8.190 nan 0.000 0.469 179 A N -0.214 122.432 122.820 -0.290 0.000 1.930 179 A HA -0.128 4.202 4.320 0.018 0.000 0.215 179 A C 2.291 179.704 177.584 -0.285 0.000 1.176 179 A CA 1.419 53.212 52.037 -0.407 0.000 0.632 179 A CB -0.409 17.928 19.000 -1.106 0.000 0.819 179 A HN 0.425 nan 8.150 nan 0.000 0.445 180 R N 0.195 120.525 120.500 -0.284 0.000 2.080 180 R HA -0.105 4.246 4.340 0.018 0.000 0.236 180 R C 2.295 178.559 176.300 -0.060 0.000 1.137 180 R CA 1.909 57.909 56.100 -0.168 0.000 0.943 180 R CB -0.760 29.447 30.300 -0.155 0.000 0.846 180 R HN 0.433 nan 8.270 nan 0.000 0.431 181 A N 0.453 123.228 122.820 -0.074 0.000 1.892 181 A HA -0.192 4.138 4.320 0.018 0.000 0.218 181 A C 2.248 179.816 177.584 -0.026 0.000 1.188 181 A CA 1.748 53.759 52.037 -0.043 0.000 0.631 181 A CB -0.801 18.165 19.000 -0.056 0.000 0.822 181 A HN 0.348 nan 8.150 nan 0.000 0.447 182 L N -1.450 119.749 121.223 -0.039 0.000 2.012 182 L HA -0.243 4.107 4.340 0.018 0.000 0.210 182 L C 2.804 179.670 176.870 -0.007 0.000 1.073 182 L CA 1.854 56.678 54.840 -0.028 0.000 0.748 182 L CB -0.837 41.202 42.059 -0.033 0.000 0.891 182 L HN 0.654 nan 8.230 nan 0.000 0.431 183 H N 0.510 119.532 119.070 -0.081 0.000 2.319 183 H HA -0.194 4.373 4.556 0.018 0.000 0.299 183 H C 2.089 177.388 175.328 -0.048 0.000 1.092 183 H CA 1.833 57.843 56.048 -0.062 0.000 1.302 183 H CB 0.187 29.904 29.762 -0.076 0.000 1.373 183 H HN 0.324 nan 8.280 nan 0.000 0.497 184 A N 0.563 123.461 122.820 0.130 0.000 1.892 184 A HA -0.214 4.117 4.320 0.018 0.000 0.218 184 A C 3.032 180.596 177.584 -0.033 0.000 1.188 184 A CA 1.753 53.829 52.037 0.065 0.000 0.631 184 A CB -1.394 17.635 19.000 0.049 0.000 0.822 184 A HN 0.627 nan 8.150 nan 0.000 0.447 185 C N -1.612 117.664 119.300 -0.040 0.000 2.432 185 C HA 0.072 4.543 4.460 0.018 0.000 0.280 185 C C 3.128 178.086 174.990 -0.052 0.000 1.353 185 C CA 1.319 60.311 59.018 -0.043 0.000 1.766 185 C CB -0.868 26.852 27.740 -0.033 0.000 1.924 185 C HN 0.642 nan 8.230 nan 0.000 0.509 186 S N -1.287 114.369 115.700 -0.073 0.000 2.998 186 S HA 0.419 4.899 4.470 0.018 0.000 0.208 186 S C 1.453 176.013 174.600 -0.067 0.000 0.876 186 S CA 0.702 58.866 58.200 -0.061 0.000 0.836 186 S CB 0.072 63.244 63.200 -0.046 0.000 0.817 186 S HN 0.534 nan 8.310 nan 0.000 0.631 187 A N 0.134 122.903 122.820 -0.086 0.000 2.701 187 A HA 0.429 4.760 4.320 0.018 0.000 0.241 187 A C 0.721 178.249 177.584 -0.093 0.000 1.231 187 A CA -0.261 51.731 52.037 -0.075 0.000 1.003 187 A CB 0.283 19.255 19.000 -0.046 0.000 1.281 187 A HN 0.261 nan 8.150 nan 0.000 0.600 188 R N 0.631 121.036 120.500 -0.157 0.000 2.831 188 R HA 0.191 4.542 4.340 0.018 0.000 0.337 188 R C 0.668 176.821 176.300 -0.245 0.000 1.200 188 R CA 0.431 56.435 56.100 -0.160 0.000 1.088 188 R CB 0.137 30.347 30.300 -0.151 0.000 1.397 188 R HN 0.414 nan 8.270 nan 0.000 0.581 189 S N 1.183 116.772 115.700 -0.185 0.000 2.419 189 S HA -0.181 4.299 4.470 0.018 0.000 0.235 189 S C 1.015 175.618 174.600 0.004 0.000 1.019 189 S CA 1.854 59.978 58.200 -0.127 0.000 0.982 189 S CB -0.089 63.074 63.200 -0.061 0.000 0.789 189 S HN 0.526 nan 8.310 nan 0.000 0.490 190 D N 0.428 120.828 120.400 0.000 0.000 2.277 190 D HA 0.103 4.754 4.640 0.018 0.000 0.209 190 D C 0.674 177.010 176.300 0.060 0.000 0.970 190 D CA -0.007 54.013 54.000 0.035 0.000 0.874 190 D CB -0.203 40.604 40.800 0.013 0.000 0.982 190 D HN 0.070 nan 8.370 nan 0.000 0.504 191 R N 1.717 122.249 120.500 0.054 0.000 2.827 191 R HA 0.254 4.605 4.340 0.018 0.000 0.269 191 R C -1.952 174.430 176.300 0.137 0.000 1.048 191 R CA -1.017 55.128 56.100 0.075 0.000 1.173 191 R CB -0.604 29.730 30.300 0.057 0.000 1.070 191 R HN 0.158 nan 8.270 nan 0.000 0.498 192 P HA -0.028 nan 4.420 nan 0.000 0.271 192 P C -0.816 176.537 177.300 0.089 0.000 1.244 192 P CA -0.159 62.977 63.100 0.060 0.000 0.793 192 P CB 0.506 32.223 31.700 0.029 0.000 0.984 193 L N 1.777 122.972 121.223 -0.046 0.000 2.457 193 L HA 0.231 4.582 4.340 0.018 0.000 0.252 193 L C -0.644 176.188 176.870 -0.064 0.000 1.132 193 L CA -0.836 53.925 54.840 -0.131 0.000 0.938 193 L CB 0.157 41.877 42.059 -0.566 0.000 1.246 193 L HN -0.028 nan 8.230 nan 0.000 0.476 194 V N 2.258 122.162 119.914 -0.017 0.000 2.763 194 V HA 0.363 4.494 4.120 0.018 0.000 0.306 194 V C 0.693 176.785 176.094 -0.002 0.000 1.059 194 V CA 0.337 62.623 62.300 -0.024 0.000 1.138 194 V CB 0.945 32.741 31.823 -0.046 0.000 0.940 194 V HN 0.806 nan 8.190 nan 0.000 0.489 195 T N 5.921 120.478 114.554 0.005 0.000 3.395 195 T HA 0.547 4.908 4.350 0.018 0.000 0.330 195 T C -1.199 173.494 174.700 -0.011 0.000 1.076 195 T CA -0.587 61.547 62.100 0.057 0.000 1.070 195 T CB 0.712 69.702 68.868 0.204 0.000 1.119 195 T HN 0.799 nan 8.240 nan 0.000 0.462 196 L N 3.191 124.359 121.223 -0.091 0.000 2.354 196 L HA 0.854 5.204 4.340 0.018 0.000 0.264 196 L C -0.935 175.839 176.870 -0.160 0.000 1.008 196 L CA -0.976 53.807 54.840 -0.096 0.000 0.819 196 L CB 2.228 44.233 42.059 -0.091 0.000 1.339 196 L HN 0.530 nan 8.230 nan 0.000 0.420 197 N N 1.849 120.483 118.700 -0.110 0.000 2.457 197 N HA 0.226 4.977 4.740 0.018 0.000 0.250 197 N C 0.307 175.769 175.510 -0.080 0.000 0.982 197 N CA -0.562 52.416 53.050 -0.120 0.000 0.941 197 N CB 1.422 39.871 38.487 -0.062 0.000 1.120 197 N HN 0.888 nan 8.380 nan 0.000 0.505 198 C N 3.253 122.501 119.300 -0.087 0.000 2.434 198 C HA -0.000 4.471 4.460 0.018 0.000 0.298 198 C C 2.262 177.241 174.990 -0.018 0.000 1.495 198 C CA 0.475 59.464 59.018 -0.048 0.000 1.756 198 C CB -2.293 25.422 27.740 -0.041 0.000 1.647 198 C HN 0.870 nan 8.230 nan 0.000 0.579 199 A N 1.117 123.929 122.820 -0.013 0.000 2.349 199 A HA -0.397 3.933 4.320 0.018 0.000 0.298 199 A C 1.963 179.559 177.584 0.019 0.000 4.354 199 A CA 3.709 55.751 52.037 0.008 0.000 1.012 199 A CB -1.616 17.387 19.000 0.004 0.000 0.485 199 A HN 1.189 nan 8.150 nan 0.000 0.412 200 A N -3.177 119.651 122.820 0.014 0.000 2.027 200 A HA 0.577 4.907 4.320 0.018 0.000 0.196 200 A C 0.696 178.287 177.584 0.012 0.000 1.573 200 A CA 0.349 52.396 52.037 0.017 0.000 1.097 200 A CB -0.178 18.833 19.000 0.018 0.000 1.196 200 A HN 1.079 nan 8.150 nan 0.000 0.462 201 L N 2.528 123.755 121.223 0.007 0.000 4.422 201 L HA -0.234 4.117 4.340 0.018 0.000 0.545 201 L C 0.055 176.930 176.870 0.009 0.000 1.042 201 L CA 0.399 55.243 54.840 0.006 0.000 0.533 201 L CB -0.965 41.093 42.059 -0.001 0.000 0.674 201 L HN 0.778 nan 8.230 nan 0.000 1.072 202 N N 1.526 120.232 118.700 0.010 0.000 2.441 202 N HA -0.026 4.724 4.740 0.018 0.000 0.251 202 N C 0.779 176.296 175.510 0.013 0.000 1.242 202 N CA -0.009 53.047 53.050 0.011 0.000 0.898 202 N CB 0.518 39.010 38.487 0.009 0.000 1.100 202 N HN 0.656 nan 8.380 nan 0.000 0.443 203 E N 0.678 120.887 120.200 0.014 0.000 2.217 203 E HA -0.445 3.916 4.350 0.018 0.000 0.219 203 E C 1.431 178.047 176.600 0.027 0.000 1.070 203 E CA 2.369 58.781 56.400 0.020 0.000 0.889 203 E CB -0.192 29.519 29.700 0.018 0.000 0.768 203 E HN 0.766 nan 8.360 nan 0.000 0.465 204 S N 0.095 115.807 115.700 0.020 0.000 2.361 204 S HA -0.186 4.295 4.470 0.018 0.000 0.214 204 S C 2.116 176.734 174.600 0.030 0.000 1.034 204 S CA 1.623 59.836 58.200 0.022 0.000 1.025 204 S CB -0.781 62.422 63.200 0.005 0.000 0.996 204 S HN 0.385 nan 8.310 nan 0.000 0.422 205 L N 0.900 122.135 121.223 0.021 0.000 2.103 205 L HA -0.150 4.201 4.340 0.018 0.000 0.215 205 L C 2.767 179.653 176.870 0.028 0.000 1.080 205 L CA 1.436 56.293 54.840 0.029 0.000 0.764 205 L CB -0.878 41.193 42.059 0.020 0.000 0.890 205 L HN 0.389 nan 8.230 nan 0.000 0.435 206 L N 0.179 121.412 121.223 0.016 0.000 1.994 206 L HA -0.246 4.105 4.340 0.018 0.000 0.208 206 L C 2.554 179.420 176.870 -0.005 0.000 1.071 206 L CA 2.021 56.859 54.840 -0.004 0.000 0.745 206 L CB -0.598 41.458 42.059 -0.004 0.000 0.892 206 L HN 0.303 nan 8.230 nan 0.000 0.431 207 E N -1.009 119.219 120.200 0.047 0.000 2.048 207 E HA -0.315 4.045 4.350 0.018 0.000 0.202 207 E C 2.203 178.881 176.600 0.129 0.000 1.021 207 E CA 1.925 58.400 56.400 0.126 0.000 0.825 207 E CB -0.388 29.406 29.700 0.158 0.000 0.756 207 E HN 0.602 nan 8.360 nan 0.000 0.454 208 S N 0.144 115.924 115.700 0.133 0.000 2.426 208 S HA -0.291 4.189 4.470 0.018 0.000 0.220 208 S C 1.909 176.570 174.600 0.102 0.000 1.040 208 S CA 1.927 60.243 58.200 0.193 0.000 1.094 208 S CB -0.631 62.722 63.200 0.255 0.000 1.072 208 S HN 0.402 nan 8.310 nan 0.000 0.415 209 E N 0.736 120.971 120.200 0.058 0.000 2.149 209 E HA -0.218 4.143 4.350 0.018 0.000 0.215 209 E C 2.015 178.589 176.600 -0.044 0.000 1.055 209 E CA 2.082 58.487 56.400 0.007 0.000 0.870 209 E CB -0.728 28.966 29.700 -0.010 0.000 0.764 209 E HN 0.585 nan 8.360 nan 0.000 0.463 210 L N -1.339 119.807 121.223 -0.129 0.000 1.994 210 L HA -0.161 4.190 4.340 0.018 0.000 0.208 210 L C 1.995 178.656 176.870 -0.348 0.000 1.071 210 L CA 1.621 56.273 54.840 -0.312 0.000 0.745 210 L CB -0.189 41.509 42.059 -0.601 0.000 0.892 210 L HN 0.226 nan 8.230 nan 0.000 0.431 211 F N -1.264 118.758 119.950 0.120 0.000 2.389 211 F HA 0.392 4.930 4.527 0.018 0.000 0.275 211 F C 1.074 176.914 175.800 0.067 0.000 1.009 211 F CA 0.421 58.472 58.000 0.086 0.000 1.187 211 F CB -0.189 38.824 39.000 0.021 0.000 1.139 211 F HN 0.048 nan 8.300 nan 0.000 0.613 212 G N 0.317 109.265 108.800 0.247 0.000 2.697 212 G HA2 0.066 4.037 3.960 0.018 0.000 0.684 212 G HA3 0.066 4.037 3.960 0.018 0.000 0.684 212 G C -1.509 173.475 174.900 0.140 0.000 1.274 212 G CA -0.845 44.330 45.100 0.124 0.000 0.806 212 G HN 0.620 nan 8.290 nan 0.000 0.644 213 H N -0.095 119.016 119.070 0.069 0.000 2.673 213 H HA 0.794 5.360 4.556 0.017 0.000 0.293 213 H C 0.514 175.867 175.328 0.041 0.000 1.065 213 H CA 0.156 56.235 56.048 0.050 0.000 1.236 213 H CB 0.952 30.739 29.762 0.041 0.000 1.389 213 H HN 0.956 nan 8.280 nan 0.000 0.481 214 E N 2.404 122.583 120.200 -0.035 0.000 2.472 214 E HA 0.124 4.485 4.350 0.018 0.000 0.196 214 E C 1.014 177.614 176.600 0.001 0.000 1.033 214 E CA 0.552 56.911 56.400 -0.068 0.000 0.886 214 E CB 0.175 29.857 29.700 -0.031 0.000 0.944 214 E HN 0.880 nan 8.360 nan 0.000 0.492 215 K N 0.307 120.739 120.400 0.054 0.000 2.235 215 K HA 0.620 4.951 4.320 0.018 0.000 0.266 215 K C 0.942 177.603 176.600 0.101 0.000 0.980 215 K CA -0.420 55.905 56.287 0.063 0.000 0.849 215 K CB 0.505 33.035 32.500 0.049 0.000 1.098 215 K HN 0.685 nan 8.250 nan 0.000 0.445 216 G N 1.599 110.446 108.800 0.080 0.000 2.617 216 G HA2 0.094 4.064 3.960 0.018 0.000 0.245 216 G HA3 0.094 4.064 3.960 0.018 0.000 0.245 216 G C 1.094 176.036 174.900 0.070 0.000 0.699 216 G CA 0.849 45.997 45.100 0.080 0.000 1.883 216 G HN 1.276 nan 8.290 nan 0.000 0.565 217 A N 1.168 124.047 122.820 0.097 0.000 1.889 217 A HA 0.488 4.819 4.320 0.018 0.000 0.209 217 A C 1.567 179.139 177.584 -0.020 0.000 1.315 217 A CA 1.083 53.136 52.037 0.027 0.000 0.611 217 A CB -0.811 18.193 19.000 0.006 0.000 0.950 217 A HN 1.398 nan 8.150 nan 0.000 0.477 218 F N 0.650 120.537 119.950 -0.105 0.000 2.541 218 F HA 0.533 5.070 4.527 0.018 0.000 0.378 218 F C 0.895 176.683 175.800 -0.020 0.000 1.068 218 F CA -0.081 57.860 58.000 -0.099 0.000 1.199 218 F CB -1.500 37.382 39.000 -0.197 0.000 1.091 218 F HN 0.934 nan 8.300 nan 0.000 0.555 224 R N -1.295 119.220 120.500 0.024 0.000 2.728 224 R HA 0.906 5.257 4.340 0.018 0.000 0.259 224 R C -0.953 175.271 176.300 -0.126 0.000 1.057 224 R CA 0.043 56.111 56.100 -0.054 0.000 0.908 224 R CB -0.105 30.168 30.300 -0.046 0.000 1.259 224 R HN 1.733 nan 8.270 nan 0.000 0.472 225 R N 0.839 121.149 120.500 -0.317 0.000 2.502 225 R HA 0.601 4.951 4.340 0.018 0.000 0.300 225 R C 0.470 176.640 176.300 -0.217 0.000 0.984 225 R CA 0.115 56.073 56.100 -0.238 0.000 0.882 225 R CB 1.181 31.351 30.300 -0.216 0.000 1.180 225 R HN 1.078 nan 8.270 nan 0.000 0.444 226 E N 1.152 121.294 120.200 -0.097 0.000 2.001 226 E HA 0.123 4.483 4.350 0.018 0.000 0.195 226 E C 0.796 177.391 176.600 -0.008 0.000 1.002 226 E CA 2.006 58.380 56.400 -0.044 0.000 0.819 226 E CB 0.026 29.719 29.700 -0.012 0.000 0.769 226 E HN 1.103 nan 8.360 nan 0.000 0.454 227 G N -1.802 107.004 108.800 0.009 0.000 2.353 227 G HA2 0.030 4.001 3.960 0.018 0.000 0.308 227 G HA3 0.030 4.001 3.960 0.018 0.000 0.308 227 G C -0.350 174.578 174.900 0.047 0.000 1.418 227 G CA -0.337 44.794 45.100 0.052 0.000 0.966 227 G HN 0.020 nan 8.290 nan 0.000 0.638 228 R N -0.613 119.915 120.500 0.047 0.000 2.225 228 R HA 0.292 4.642 4.340 0.018 0.000 0.194 228 R C 2.040 178.342 176.300 0.004 0.000 0.957 228 R CA 0.288 56.386 56.100 -0.003 0.000 1.042 228 R CB -0.171 30.089 30.300 -0.067 0.000 1.004 228 R HN 0.459 nan 8.270 nan 0.000 0.509 229 F N 1.594 121.539 119.950 -0.008 0.000 2.060 229 F HA -0.236 4.301 4.527 0.018 0.000 0.295 229 F C 2.521 178.354 175.800 0.056 0.000 1.120 229 F CA 1.772 59.798 58.000 0.043 0.000 1.205 229 F CB -0.510 38.564 39.000 0.122 0.000 0.986 229 F HN -0.245 nan 8.300 nan 0.000 0.470 230 V N -1.162 118.917 119.914 0.275 0.000 2.252 230 V HA -0.363 3.768 4.120 0.018 0.000 0.249 230 V C 2.011 178.163 176.094 0.096 0.000 1.056 230 V CA 2.279 64.675 62.300 0.161 0.000 1.022 230 V CB -1.421 30.476 31.823 0.123 0.000 0.641 230 V HN 0.455 nan 8.190 nan 0.000 0.445 231 E N 1.041 121.281 120.200 0.067 0.000 2.339 231 E HA -0.217 4.144 4.350 0.018 0.000 0.201 231 E C 1.876 178.491 176.600 0.024 0.000 1.015 231 E CA 1.372 57.791 56.400 0.032 0.000 0.841 231 E CB -0.248 29.459 29.700 0.011 0.000 0.754 231 E HN 0.779 nan 8.360 nan 0.000 0.508 232 A N 0.346 123.181 122.820 0.024 0.000 2.343 232 A HA 0.024 4.355 4.320 0.018 0.000 0.223 232 A C 0.424 178.035 177.584 0.045 0.000 1.214 232 A CA -0.213 51.833 52.037 0.015 0.000 0.900 232 A CB 0.288 19.262 19.000 -0.043 0.000 0.942 232 A HN 0.172 nan 8.150 nan 0.000 0.507 233 D N 0.935 121.378 120.400 0.072 0.000 2.772 233 D HA 0.184 4.834 4.640 0.018 0.000 0.227 233 D C 1.355 177.689 176.300 0.056 0.000 1.114 233 D CA 2.039 56.086 54.000 0.080 0.000 0.832 233 D CB -0.098 40.751 40.800 0.082 0.000 1.154 233 D HN 0.745 nan 8.370 nan 0.000 0.514 234 G N 2.209 111.042 108.800 0.054 0.000 2.143 234 G HA2 -0.140 3.830 3.960 0.018 0.000 0.248 234 G HA3 -0.140 3.830 3.960 0.018 0.000 0.248 234 G C 0.597 175.517 174.900 0.033 0.000 0.991 234 G CA 0.488 45.611 45.100 0.038 0.000 0.689 234 G HN 0.890 nan 8.290 nan 0.000 0.522 235 G N -1.930 106.894 108.800 0.041 0.000 3.264 235 G HA2 0.760 4.731 3.960 0.018 0.000 0.168 235 G HA3 0.760 4.731 3.960 0.018 0.000 0.168 235 G C -0.711 174.216 174.900 0.046 0.000 1.145 235 G CA 0.465 45.594 45.100 0.048 0.000 0.855 235 G HN 0.783 nan 8.290 nan 0.000 0.629 236 T N 0.440 115.042 114.554 0.080 0.000 3.011 236 T HA 0.456 4.817 4.350 0.018 0.000 0.303 236 T C -1.492 173.247 174.700 0.065 0.000 0.997 236 T CA -0.226 61.928 62.100 0.088 0.000 1.007 236 T CB 1.698 70.675 68.868 0.181 0.000 1.017 236 T HN 0.370 nan 8.240 nan 0.000 0.443 237 L N 3.953 125.171 121.223 -0.009 0.000 2.307 237 L HA 0.743 5.094 4.340 0.018 0.000 0.282 237 L C -1.257 175.651 176.870 0.063 0.000 1.051 237 L CA -0.842 53.951 54.840 -0.078 0.000 0.804 237 L CB 0.787 42.634 42.059 -0.353 0.000 1.197 237 L HN 0.633 nan 8.230 nan 0.000 0.431 238 F N 6.167 126.054 119.950 -0.105 0.000 2.434 238 F HA 0.553 5.090 4.527 0.017 0.000 0.367 238 F C -1.370 174.391 175.800 -0.065 0.000 1.093 238 F CA -1.109 56.853 58.000 -0.063 0.000 1.085 238 F CB 0.537 39.510 39.000 -0.045 0.000 1.322 238 F HN 0.250 nan 8.300 nan 0.000 0.452 239 L N 5.139 126.106 121.223 -0.428 0.000 2.292 239 L HA 0.398 4.748 4.340 0.018 0.000 0.284 239 L C -0.100 176.346 176.870 -0.707 0.000 1.065 239 L CA -0.188 54.367 54.840 -0.475 0.000 0.806 239 L CB 0.742 42.678 42.059 -0.205 0.000 1.175 239 L HN 0.418 nan 8.230 nan 0.000 0.431 240 D N 2.484 122.498 120.400 -0.645 0.000 2.185 240 D HA 0.225 4.876 4.640 0.018 0.000 0.247 240 D C -0.400 175.795 176.300 -0.176 0.000 1.027 240 D CA -0.398 53.315 54.000 -0.478 0.000 0.861 240 D CB 1.187 41.735 40.800 -0.419 0.000 1.202 240 D HN 0.559 nan 8.370 nan 0.000 0.453 241 E N 1.837 121.997 120.200 -0.066 0.000 2.560 241 E HA -0.217 4.143 4.350 0.018 0.000 0.158 241 E C 0.453 177.039 176.600 -0.022 0.000 1.709 241 E CA 0.093 56.493 56.400 -0.001 0.000 0.653 241 E CB -0.706 29.025 29.700 0.051 0.000 1.090 241 E HN 0.487 nan 8.360 nan 0.000 0.355 242 I N -0.275 120.287 120.570 -0.014 0.000 3.883 242 I HA 0.075 4.256 4.170 0.018 0.000 0.326 242 I C 1.780 177.963 176.117 0.110 0.000 1.283 242 I CA 0.607 61.931 61.300 0.040 0.000 1.161 242 I CB 0.357 38.391 38.000 0.057 0.000 1.012 242 I HN 0.388 nan 8.210 nan 0.000 0.421 243 G N -0.239 108.580 108.800 0.031 0.000 3.181 243 G HA2 -0.057 3.914 3.960 0.018 0.000 0.219 243 G HA3 -0.057 3.914 3.960 0.018 0.000 0.219 243 G C 0.184 175.137 174.900 0.087 0.000 1.182 243 G CA 0.112 45.244 45.100 0.052 0.000 0.791 243 G HN 0.344 nan 8.290 nan 0.000 0.537 244 D N 0.085 120.527 120.400 0.069 0.000 2.513 244 D HA 0.130 4.780 4.640 0.018 0.000 0.222 244 D C 1.263 177.597 176.300 0.057 0.000 1.210 244 D CA -0.511 53.524 54.000 0.058 0.000 0.825 244 D CB 0.597 41.418 40.800 0.035 0.000 1.037 244 D HN 0.478 nan 8.370 nan 0.000 0.506 245 I N -0.221 120.391 120.570 0.071 0.000 2.836 245 I HA 0.233 4.414 4.170 0.018 0.000 0.285 245 I C 0.844 176.970 176.117 0.015 0.000 1.174 245 I CA -0.662 60.660 61.300 0.038 0.000 1.405 245 I CB 0.786 38.810 38.000 0.041 0.000 1.385 245 I HN -0.097 nan 8.210 nan 0.000 0.594 246 S N 4.605 120.307 115.700 0.002 0.000 2.617 246 S HA 0.339 4.820 4.470 0.018 0.000 0.259 246 S C -1.479 173.093 174.600 -0.046 0.000 1.301 246 S CA -0.924 57.270 58.200 -0.011 0.000 0.984 246 S CB 0.781 63.979 63.200 -0.002 0.000 0.954 246 S HN 0.654 nan 8.310 nan 0.000 0.572 247 P HA -0.180 nan 4.420 nan 0.000 0.212 247 P C 1.895 179.157 177.300 -0.063 0.000 1.178 247 P CA 1.000 64.052 63.100 -0.080 0.000 0.915 247 P CB -0.225 31.444 31.700 -0.051 0.000 0.788 248 L N -1.481 119.723 121.223 -0.031 0.000 2.010 248 L HA -0.252 4.099 4.340 0.018 0.000 0.219 248 L C 2.622 179.490 176.870 -0.003 0.000 1.077 248 L CA 2.223 57.053 54.840 -0.017 0.000 0.773 248 L CB -0.646 41.413 42.059 0.000 0.000 0.892 248 L HN -0.115 nan 8.230 nan 0.000 0.436 249 M N -0.773 118.836 119.600 0.015 0.000 2.144 249 M HA -0.283 4.208 4.480 0.018 0.000 0.260 249 M C 2.189 178.504 176.300 0.025 0.000 1.067 249 M CA 1.838 57.172 55.300 0.057 0.000 1.095 249 M CB -1.313 31.314 32.600 0.046 0.000 1.365 249 M HN 0.454 nan 8.290 nan 0.000 0.406 250 Q N -0.454 119.305 119.800 -0.067 0.000 2.050 250 Q HA -0.135 4.216 4.340 0.018 0.000 0.202 250 Q C 2.181 178.131 176.000 -0.083 0.000 0.980 250 Q CA 1.738 57.451 55.803 -0.151 0.000 0.840 250 Q CB -0.535 27.993 28.738 -0.350 0.000 0.898 250 Q HN 0.392 nan 8.270 nan 0.000 0.424 251 V N 1.354 121.225 119.914 -0.071 0.000 2.231 251 V HA -0.325 3.805 4.120 0.018 0.000 0.248 251 V C 2.324 178.393 176.094 -0.042 0.000 1.054 251 V CA 2.074 64.342 62.300 -0.053 0.000 1.015 251 V CB -0.783 31.010 31.823 -0.050 0.000 0.638 251 V HN 0.321 nan 8.190 nan 0.000 0.444 252 R N -0.518 119.967 120.500 -0.024 0.000 2.088 252 R HA -0.182 4.168 4.340 0.018 0.000 0.232 252 R C 2.348 178.653 176.300 0.008 0.000 1.136 252 R CA 1.941 58.001 56.100 -0.066 0.000 0.926 252 R CB -0.986 29.315 30.300 0.002 0.000 0.837 252 R HN 0.421 nan 8.270 nan 0.000 0.429 253 L N 1.633 122.972 121.223 0.193 0.000 2.064 253 L HA -0.231 4.119 4.340 0.018 0.000 0.216 253 L C 2.135 179.061 176.870 0.094 0.000 1.077 253 L CA 1.673 56.647 54.840 0.222 0.000 0.766 253 L CB -0.785 41.388 42.059 0.190 0.000 0.890 253 L HN 0.209 nan 8.230 nan 0.000 0.435 254 L N -0.191 121.058 121.223 0.043 0.000 1.973 254 L HA -0.162 4.188 4.340 0.018 0.000 0.208 254 L C 2.638 179.500 176.870 -0.012 0.000 1.073 254 L CA 1.814 56.672 54.840 0.030 0.000 0.746 254 L CB -1.042 41.029 42.059 0.019 0.000 0.891 254 L HN 0.274 nan 8.230 nan 0.000 0.433 255 R N -0.157 120.309 120.500 -0.056 0.000 2.159 255 R HA -0.272 4.079 4.340 0.018 0.000 0.252 255 R C 2.122 178.351 176.300 -0.118 0.000 1.144 255 R CA 1.891 57.934 56.100 -0.094 0.000 0.961 255 R CB -1.008 29.205 30.300 -0.145 0.000 0.877 255 R HN 0.631 nan 8.270 nan 0.000 0.444 256 A N 0.302 123.018 122.820 -0.174 0.000 2.067 256 A HA -0.088 4.243 4.320 0.018 0.000 0.219 256 A C 2.012 179.540 177.584 -0.093 0.000 1.158 256 A CA 1.118 53.011 52.037 -0.241 0.000 0.661 256 A CB -0.256 18.464 19.000 -0.466 0.000 0.801 256 A HN 0.251 nan 8.150 nan 0.000 0.452 257 I N -1.921 118.649 120.570 0.001 0.000 2.867 257 I HA -0.087 4.094 4.170 0.018 0.000 0.265 257 I C 2.542 178.687 176.117 0.046 0.000 1.162 257 I CA 0.779 62.125 61.300 0.077 0.000 1.471 257 I CB -0.016 38.051 38.000 0.112 0.000 1.123 257 I HN 0.278 nan 8.210 nan 0.000 0.440 258 Q N 1.819 121.629 119.800 0.016 0.000 2.033 258 Q HA -0.072 4.279 4.340 0.018 0.000 0.196 258 Q C 0.424 176.425 176.000 0.002 0.000 0.970 258 Q CA 1.115 56.925 55.803 0.012 0.000 0.828 258 Q CB 0.273 29.012 28.738 0.002 0.000 0.895 258 Q HN 0.554 nan 8.270 nan 0.000 0.440 259 E N -0.858 119.332 120.200 -0.018 0.000 2.216 259 E HA 0.294 4.654 4.350 0.018 0.000 0.260 259 E C -0.169 176.414 176.600 -0.029 0.000 0.880 259 E CA -0.689 55.699 56.400 -0.019 0.000 0.765 259 E CB 1.042 30.727 29.700 -0.026 0.000 1.174 259 E HN -0.053 nan 8.360 nan 0.000 0.417 260 R N 1.735 122.231 120.500 -0.007 0.000 2.407 260 R HA -0.140 4.210 4.340 0.018 0.000 0.241 260 R C -0.141 176.146 176.300 -0.023 0.000 1.180 260 R CA 0.947 57.049 56.100 0.003 0.000 1.048 260 R CB -0.748 29.568 30.300 0.028 0.000 0.847 260 R HN 0.681 nan 8.270 nan 0.000 0.488 261 E N -0.034 120.134 120.200 -0.053 0.000 2.391 261 E HA 0.238 4.598 4.350 0.018 0.000 0.255 261 E C -0.477 176.040 176.600 -0.138 0.000 1.187 261 E CA -0.185 56.172 56.400 -0.072 0.000 0.941 261 E CB 0.993 30.650 29.700 -0.073 0.000 1.010 261 E HN -0.227 nan 8.360 nan 0.000 0.458 262 V N 2.052 121.890 119.914 -0.126 0.000 2.637 262 V HA 0.053 4.184 4.120 0.018 0.000 0.274 262 V C -0.307 175.705 176.094 -0.136 0.000 1.004 262 V CA -0.784 61.401 62.300 -0.192 0.000 0.894 262 V CB 0.922 32.720 31.823 -0.042 0.000 1.046 262 V HN 0.590 nan 8.190 nan 0.000 0.467 263 Q N 2.117 121.800 119.800 -0.195 0.000 2.841 263 Q HA 0.603 4.953 4.340 0.018 0.000 0.198 263 Q C 0.491 176.452 176.000 -0.065 0.000 1.135 263 Q CA 0.016 55.749 55.803 -0.117 0.000 1.167 263 Q CB 0.483 29.140 28.738 -0.134 0.000 1.288 263 Q HN 0.821 nan 8.270 nan 0.000 0.670 264 R N -0.673 119.822 120.500 -0.008 0.000 2.892 264 R HA 0.655 5.005 4.340 0.018 0.000 0.265 264 R C -0.264 176.071 176.300 0.058 0.000 1.025 264 R CA -0.074 56.062 56.100 0.061 0.000 0.982 264 R CB -0.141 30.204 30.300 0.074 0.000 1.185 264 R HN 0.680 nan 8.270 nan 0.000 0.484 265 V N 0.771 120.753 119.914 0.113 0.000 2.539 265 V HA 0.403 4.534 4.120 0.018 0.000 0.300 265 V C 1.761 177.885 176.094 0.050 0.000 1.019 265 V CA 1.652 64.003 62.300 0.085 0.000 1.160 265 V CB -0.259 31.629 31.823 0.109 0.000 0.901 265 V HN 2.339 nan 8.190 nan 0.000 0.481 266 G N 3.278 112.090 108.800 0.019 0.000 2.212 266 G HA2 -0.067 3.903 3.960 0.018 0.000 0.266 266 G HA3 -0.067 3.903 3.960 0.018 0.000 0.266 266 G C 0.531 175.435 174.900 0.006 0.000 0.978 266 G CA 1.140 46.244 45.100 0.008 0.000 0.632 266 G HN 2.515 nan 8.290 nan 0.000 0.537 267 S N -0.476 115.229 115.700 0.009 0.000 2.671 267 S HA 0.636 5.117 4.470 0.018 0.000 0.299 267 S C 0.048 174.643 174.600 -0.007 0.000 1.116 267 S CA 0.028 58.231 58.200 0.004 0.000 0.912 267 S CB 1.691 64.900 63.200 0.015 0.000 1.130 267 S HN 0.846 nan 8.310 nan 0.000 0.501 268 N N 0.275 118.969 118.700 -0.010 0.000 3.209 268 N HA 0.065 4.815 4.740 0.018 0.000 0.309 268 N C -0.715 174.786 175.510 -0.014 0.000 1.384 268 N CA -0.419 52.620 53.050 -0.019 0.000 1.173 268 N CB -0.152 38.324 38.487 -0.019 0.000 1.460 268 N HN 0.677 nan 8.380 nan 0.000 0.534 269 Q N 0.332 120.127 119.800 -0.009 0.000 3.184 269 Q HA 0.096 4.446 4.340 0.018 0.000 0.288 269 Q C 0.087 176.080 176.000 -0.012 0.000 1.412 269 Q CA -0.077 55.724 55.803 -0.003 0.000 0.991 269 Q CB -0.235 28.508 28.738 0.009 0.000 1.688 269 Q HN 0.312 nan 8.270 nan 0.000 0.554 270 T N 0.973 115.516 114.554 -0.019 0.000 3.555 270 T HA -0.093 4.267 4.350 0.018 0.000 0.267 270 T C 0.906 175.593 174.700 -0.023 0.000 1.217 270 T CA 0.352 62.435 62.100 -0.028 0.000 1.000 270 T CB -0.781 68.071 68.868 -0.026 0.000 0.919 270 T HN 0.444 nan 8.240 nan 0.000 0.585 271 I N 1.528 122.092 120.570 -0.011 0.000 3.115 271 I HA -0.101 4.080 4.170 0.018 0.000 0.315 271 I C 0.871 176.988 176.117 -0.001 0.000 1.211 271 I CA 0.489 61.791 61.300 0.003 0.000 1.453 271 I CB 0.135 38.148 38.000 0.021 0.000 1.307 271 I HN 0.187 nan 8.210 nan 0.000 0.568 272 S N 5.230 120.937 115.700 0.012 0.000 2.532 272 S HA 0.808 5.289 4.470 0.018 0.000 0.301 272 S C -0.549 174.075 174.600 0.040 0.000 1.083 272 S CA -0.575 57.634 58.200 0.015 0.000 1.025 272 S CB 1.503 64.709 63.200 0.010 0.000 1.056 272 S HN 0.533 nan 8.310 nan 0.000 0.494 273 V N 0.546 120.492 119.914 0.053 0.000 3.103 273 V HA 0.791 4.922 4.120 0.018 0.000 0.311 273 V C -1.780 174.369 176.094 0.090 0.000 1.322 273 V CA -0.819 61.534 62.300 0.088 0.000 1.063 273 V CB 1.973 33.887 31.823 0.153 0.000 1.090 273 V HN 0.885 nan 8.190 nan 0.000 0.462 274 D N 0.334 120.799 120.400 0.108 0.000 2.613 274 D HA 0.535 5.185 4.640 0.018 0.000 0.230 274 D C -1.732 174.635 176.300 0.111 0.000 1.365 274 D CA 0.038 54.098 54.000 0.099 0.000 0.976 274 D CB 1.980 42.818 40.800 0.064 0.000 1.415 274 D HN 0.699 nan 8.370 nan 0.000 0.589 275 V N 3.230 123.229 119.914 0.143 0.000 2.709 275 V HA 0.539 4.669 4.120 0.018 0.000 0.308 275 V C 0.366 176.514 176.094 0.091 0.000 1.062 275 V CA -1.050 61.319 62.300 0.114 0.000 0.901 275 V CB 2.053 33.960 31.823 0.139 0.000 1.003 275 V HN 0.490 nan 8.190 nan 0.000 0.425 276 R N 2.946 123.477 120.500 0.053 0.000 2.267 276 R HA 0.422 4.772 4.340 0.018 0.000 0.319 276 R C -1.265 175.064 176.300 0.049 0.000 1.067 276 R CA -0.603 55.526 56.100 0.048 0.000 0.936 276 R CB 0.877 31.192 30.300 0.024 0.000 1.006 276 R HN 0.569 nan 8.270 nan 0.000 0.452 277 L N 6.760 128.024 121.223 0.069 0.000 2.276 277 L HA 0.439 4.789 4.340 0.018 0.000 0.286 277 L C -0.662 176.262 176.870 0.090 0.000 1.061 277 L CA -0.213 54.671 54.840 0.073 0.000 0.807 277 L CB 1.063 43.189 42.059 0.112 0.000 1.177 277 L HN 0.624 nan 8.230 nan 0.000 0.429 278 I N 4.685 125.330 120.570 0.124 0.000 2.478 278 I HA 0.692 4.873 4.170 0.018 0.000 0.287 278 I C -0.700 175.580 176.117 0.272 0.000 1.042 278 I CA -0.390 61.027 61.300 0.195 0.000 1.067 278 I CB 1.787 39.909 38.000 0.205 0.000 1.233 278 I HN 0.766 nan 8.210 nan 0.000 0.431 279 A N 5.130 128.068 122.820 0.197 0.000 2.515 279 A HA 0.996 5.327 4.320 0.018 0.000 0.298 279 A C -1.459 176.202 177.584 0.128 0.000 1.059 279 A CA -0.449 51.645 52.037 0.095 0.000 0.698 279 A CB 2.011 21.041 19.000 0.050 0.000 1.289 279 A HN 0.816 nan 8.150 nan 0.000 0.404 280 A N 0.175 123.040 122.820 0.076 0.000 2.594 280 A HA 0.963 5.294 4.320 0.018 0.000 0.295 280 A C -0.522 177.102 177.584 0.066 0.000 1.071 280 A CA 0.053 52.159 52.037 0.116 0.000 0.685 280 A CB 1.606 20.737 19.000 0.219 0.000 1.285 280 A HN 2.069 nan 8.150 nan 0.000 0.405 281 T N -0.369 114.233 114.554 0.080 0.000 2.840 281 T HA 0.459 4.820 4.350 0.018 0.000 0.317 281 T C -0.882 173.867 174.700 0.081 0.000 1.401 281 T CA -0.246 61.875 62.100 0.036 0.000 1.028 281 T CB 0.949 69.783 68.868 -0.057 0.000 1.317 281 T HN 1.175 nan 8.240 nan 0.000 0.495 282 H N 2.666 121.762 119.070 0.044 0.000 2.655 282 H HA 0.512 5.079 4.556 0.018 0.000 0.309 282 H C 0.018 175.392 175.328 0.076 0.000 1.180 282 H CA -0.621 55.440 56.048 0.021 0.000 1.087 282 H CB -0.109 29.649 29.762 -0.007 0.000 1.494 282 H HN 0.189 nan 8.280 nan 0.000 0.515 283 R N 0.736 121.205 120.500 -0.051 0.000 2.725 283 R HA 0.087 4.438 4.340 0.018 0.000 0.277 283 R C -0.931 175.355 176.300 -0.025 0.000 0.987 283 R CA -0.823 55.222 56.100 -0.091 0.000 0.901 283 R CB 1.929 32.083 30.300 -0.244 0.000 1.207 283 R HN 0.220 nan 8.270 nan 0.000 0.463 284 D N 4.113 124.493 120.400 -0.034 0.000 2.498 284 D HA -0.021 4.629 4.640 0.018 0.000 0.229 284 D C 1.170 177.357 176.300 -0.188 0.000 1.188 284 D CA -0.081 53.864 54.000 -0.092 0.000 1.028 284 D CB 0.569 41.332 40.800 -0.061 0.000 1.087 284 D HN 0.290 nan 8.370 nan 0.000 0.510 285 L N 3.710 124.793 121.223 -0.233 0.000 2.010 285 L HA -0.277 4.074 4.340 0.018 0.000 0.219 285 L C 2.563 179.102 176.870 -0.551 0.000 1.077 285 L CA 2.195 56.792 54.840 -0.405 0.000 0.773 285 L CB -1.356 40.528 42.059 -0.291 0.000 0.892 285 L HN 0.471 nan 8.230 nan 0.000 0.436 286 A N -0.898 121.604 122.820 -0.531 0.000 1.881 286 A HA -0.348 3.983 4.320 0.018 0.000 0.219 286 A C 2.292 179.655 177.584 -0.368 0.000 1.215 286 A CA 2.192 53.878 52.037 -0.585 0.000 0.648 286 A CB -0.880 17.927 19.000 -0.322 0.000 0.832 286 A HN 0.460 nan 8.150 nan 0.000 0.455 287 E N -0.567 119.492 120.200 -0.235 0.000 2.187 287 E HA -0.237 4.124 4.350 0.018 0.000 0.199 287 E C 1.862 178.380 176.600 -0.136 0.000 1.004 287 E CA 1.859 58.170 56.400 -0.148 0.000 0.813 287 E CB -0.191 29.448 29.700 -0.102 0.000 0.736 287 E HN 0.620 nan 8.360 nan 0.000 0.468 288 E N -1.022 119.075 120.200 -0.171 0.000 2.107 288 E HA -0.055 4.305 4.350 0.018 0.000 0.191 288 E C 1.945 178.505 176.600 -0.067 0.000 0.982 288 E CA 0.774 57.117 56.400 -0.094 0.000 0.809 288 E CB -0.044 29.594 29.700 -0.104 0.000 0.756 288 E HN 0.150 nan 8.360 nan 0.000 0.459 289 V N 0.740 120.548 119.914 -0.177 0.000 2.237 289 V HA -0.287 3.843 4.120 0.018 0.000 0.245 289 V C 2.267 178.304 176.094 -0.095 0.000 1.046 289 V CA 2.102 64.321 62.300 -0.134 0.000 1.007 289 V CB -0.929 30.708 31.823 -0.310 0.000 0.638 289 V HN 0.383 nan 8.190 nan 0.000 0.445 290 S N 1.197 116.824 115.700 -0.122 0.000 2.419 290 S HA -0.134 4.347 4.470 0.018 0.000 0.233 290 S C 2.009 176.581 174.600 -0.047 0.000 1.016 290 S CA 1.275 59.430 58.200 -0.076 0.000 0.974 290 S CB -0.592 62.562 63.200 -0.075 0.000 0.786 290 S HN 0.601 nan 8.310 nan 0.000 0.492 291 A N 1.323 124.116 122.820 -0.045 0.000 2.066 291 A HA 0.467 4.797 4.320 0.018 0.000 0.218 291 A C 1.851 179.428 177.584 -0.012 0.000 1.157 291 A CA 0.853 52.876 52.037 -0.024 0.000 0.670 291 A CB -1.160 17.827 19.000 -0.021 0.000 0.804 291 A HN 1.575 nan 8.150 nan 0.000 0.453 292 G N -1.283 107.511 108.800 -0.009 0.000 2.164 292 G HA2 -0.215 3.755 3.960 0.018 0.000 0.212 292 G HA3 -0.215 3.755 3.960 0.018 0.000 0.212 292 G C 0.623 175.531 174.900 0.014 0.000 1.031 292 G CA 0.411 45.512 45.100 0.002 0.000 0.730 292 G HN 0.523 nan 8.290 nan 0.000 0.501 293 R N -1.613 118.910 120.500 0.038 0.000 2.373 293 R HA 0.453 4.804 4.340 0.018 0.000 0.221 293 R C 0.404 176.759 176.300 0.093 0.000 0.893 293 R CA 0.076 56.205 56.100 0.049 0.000 1.049 293 R CB 0.693 31.024 30.300 0.052 0.000 1.119 293 R HN 0.373 nan 8.270 nan 0.000 0.535 294 F N 1.225 121.144 119.950 -0.051 0.000 2.620 294 F HA 0.461 4.999 4.527 0.018 0.000 0.320 294 F C -0.851 174.918 175.800 -0.052 0.000 1.069 294 F CA -1.248 56.725 58.000 -0.045 0.000 0.953 294 F CB 1.390 40.352 39.000 -0.062 0.000 1.322 294 F HN -0.266 nan 8.300 nan 0.000 0.479 295 R N 2.618 123.124 120.500 0.009 0.000 2.803 295 R HA 0.473 4.823 4.340 0.018 0.000 0.276 295 R C -0.116 176.298 176.300 0.191 0.000 0.978 295 R CA -0.816 55.319 56.100 0.059 0.000 0.939 295 R CB 1.839 32.104 30.300 -0.058 0.000 1.179 295 R HN 0.728 nan 8.270 nan 0.000 0.472 296 Q N 1.026 120.901 119.800 0.125 0.000 1.967 296 Q HA -0.231 4.120 4.340 0.018 0.000 0.202 296 Q C 0.942 177.096 176.000 0.258 0.000 0.985 296 Q CA 2.584 58.476 55.803 0.149 0.000 0.839 296 Q CB -0.281 28.544 28.738 0.145 0.000 0.906 296 Q HN 0.834 nan 8.270 nan 0.000 0.423 297 D N 0.883 121.415 120.400 0.220 0.000 2.303 297 D HA -0.283 4.368 4.640 0.018 0.000 0.190 297 D C 1.672 178.096 176.300 0.207 0.000 1.011 297 D CA 1.504 55.626 54.000 0.204 0.000 0.860 297 D CB -0.844 40.023 40.800 0.112 0.000 0.961 297 D HN 0.177 nan 8.370 nan 0.000 0.453 298 L N -0.682 120.642 121.223 0.169 0.000 1.989 298 L HA -0.144 4.207 4.340 0.018 0.000 0.211 298 L C 2.375 179.444 176.870 0.332 0.000 1.071 298 L CA 1.613 56.571 54.840 0.196 0.000 0.749 298 L CB -1.467 40.642 42.059 0.083 0.000 0.890 298 L HN 0.262 nan 8.230 nan 0.000 0.431 299 Y N -0.522 119.996 120.300 0.364 0.000 2.069 299 Y HA -0.371 4.189 4.550 0.017 0.000 0.278 299 Y C 2.438 178.384 175.900 0.078 0.000 1.175 299 Y CA 2.336 60.562 58.100 0.210 0.000 1.134 299 Y CB -0.977 37.506 38.460 0.038 0.000 0.965 299 Y HN 0.340 nan 8.280 nan 0.000 0.498 300 Y N -0.171 120.143 120.300 0.024 0.000 2.483 300 Y HA -0.137 4.424 4.550 0.018 0.000 0.291 300 Y C 2.112 177.961 175.900 -0.084 0.000 1.143 300 Y CA 0.581 58.617 58.100 -0.107 0.000 1.289 300 Y CB 0.069 38.552 38.460 0.040 0.000 0.983 300 Y HN 0.061 nan 8.280 nan 0.000 0.556 301 R N -0.674 119.910 120.500 0.138 0.000 2.312 301 R HA 0.116 4.466 4.340 0.018 0.000 0.205 301 R C 1.448 177.784 176.300 0.059 0.000 0.904 301 R CA 0.372 56.529 56.100 0.094 0.000 1.052 301 R CB 0.278 30.644 30.300 0.109 0.000 1.014 301 R HN 0.420 nan 8.270 nan 0.000 0.503 302 L N -0.242 120.991 121.223 0.017 0.000 2.467 302 L HA 0.110 4.461 4.340 0.018 0.000 0.213 302 L C 1.202 178.023 176.870 -0.083 0.000 1.053 302 L CA 0.230 55.075 54.840 0.008 0.000 0.847 302 L CB 0.068 42.167 42.059 0.066 0.000 1.075 302 L HN -0.008 nan 8.230 nan 0.000 0.479 303 N N 0.137 118.686 118.700 -0.251 0.000 2.482 303 N HA -0.033 4.717 4.740 0.018 0.000 0.220 303 N C 1.106 176.529 175.510 -0.144 0.000 1.255 303 N CA 0.175 53.046 53.050 -0.298 0.000 0.850 303 N CB -0.003 38.053 38.487 -0.719 0.000 1.127 303 N HN 0.002 nan 8.380 nan 0.000 0.475 304 V N -1.086 118.788 119.914 -0.066 0.000 2.216 304 V HA -0.094 4.036 4.120 0.018 0.000 0.243 304 V C 0.840 176.924 176.094 -0.018 0.000 1.044 304 V CA 1.042 63.328 62.300 -0.023 0.000 0.995 304 V CB -0.239 31.584 31.823 -0.000 0.000 0.633 304 V HN 0.105 nan 8.190 nan 0.000 0.446 305 V N 0.905 120.813 119.914 -0.010 0.000 2.334 305 V HA 0.730 4.861 4.120 0.018 0.000 0.281 305 V C -0.012 176.081 176.094 -0.002 0.000 1.016 305 V CA -0.372 61.926 62.300 -0.004 0.000 0.832 305 V CB 0.837 32.662 31.823 0.003 0.000 0.999 305 V HN 0.421 nan 8.190 nan 0.000 0.439 306 A N 6.927 129.746 122.820 -0.002 0.000 2.276 306 A HA 0.845 5.176 4.320 0.018 0.000 0.316 306 A C -0.630 176.962 177.584 0.012 0.000 1.229 306 A CA -0.378 51.663 52.037 0.006 0.000 0.851 306 A CB 0.426 19.427 19.000 0.000 0.000 1.165 306 A HN 0.778 nan 8.150 nan 0.000 0.513 307 I N 2.042 122.627 120.570 0.025 0.000 2.418 307 I HA 0.261 4.442 4.170 0.018 0.000 0.287 307 I C -0.109 176.036 176.117 0.047 0.000 1.008 307 I CA -0.290 61.014 61.300 0.006 0.000 1.104 307 I CB 1.798 39.794 38.000 -0.007 0.000 1.264 307 I HN 0.687 nan 8.210 nan 0.000 0.438 308 E N 8.136 128.360 120.200 0.041 0.000 2.055 308 E HA 0.219 4.579 4.350 0.018 0.000 0.274 308 E C -0.844 175.767 176.600 0.018 0.000 0.949 308 E CA -0.785 55.666 56.400 0.085 0.000 0.775 308 E CB 0.945 30.722 29.700 0.129 0.000 1.097 308 E HN 0.410 nan 8.360 nan 0.000 0.404 309 M N 6.350 125.946 119.600 -0.006 0.000 2.246 309 M HA 0.190 4.680 4.480 0.018 0.000 0.350 309 M C -2.102 174.180 176.300 -0.030 0.000 1.406 309 M CA -2.240 53.044 55.300 -0.026 0.000 1.089 309 M CB 0.186 32.767 32.600 -0.032 0.000 1.782 309 M HN 0.256 nan 8.290 nan 0.000 0.457 310 P HA 0.273 nan 4.420 nan 0.000 0.284 310 P C -0.710 176.576 177.300 -0.023 0.000 1.258 310 P CA -0.424 62.667 63.100 -0.015 0.000 0.824 310 P CB 0.930 32.628 31.700 -0.004 0.000 1.038 311 S N 1.310 116.993 115.700 -0.029 0.000 2.624 311 S HA 0.162 4.642 4.470 0.018 0.000 0.263 311 S C 1.710 176.293 174.600 -0.028 0.000 1.287 311 S CA -0.584 57.598 58.200 -0.031 0.000 0.990 311 S CB 0.194 63.366 63.200 -0.046 0.000 0.950 311 S HN 0.415 nan 8.310 nan 0.000 0.561 312 L N 1.424 122.639 121.223 -0.013 0.000 2.005 312 L HA -0.127 4.224 4.340 0.018 0.000 0.207 312 L C 2.810 179.659 176.870 -0.035 0.000 1.072 312 L CA 1.450 56.289 54.840 -0.002 0.000 0.744 312 L CB -0.455 41.625 42.059 0.036 0.000 0.895 312 L HN 0.732 nan 8.230 nan 0.000 0.433 313 R N 0.198 120.648 120.500 -0.084 0.000 2.204 313 R HA -0.273 4.078 4.340 0.018 0.000 0.253 313 R C 1.668 177.880 176.300 -0.145 0.000 1.172 313 R CA 1.988 57.964 56.100 -0.207 0.000 0.994 313 R CB -0.635 29.397 30.300 -0.446 0.000 0.874 313 R HN 0.478 nan 8.270 nan 0.000 0.462 314 Q N 0.663 120.405 119.800 -0.096 0.000 2.403 314 Q HA 0.047 4.397 4.340 0.018 0.000 0.203 314 Q C 0.569 176.546 176.000 -0.039 0.000 0.932 314 Q CA 0.609 56.373 55.803 -0.066 0.000 0.945 314 Q CB 0.486 29.196 28.738 -0.047 0.000 1.045 314 Q HN 0.560 nan 8.270 nan 0.000 0.511 315 R N -0.602 119.878 120.500 -0.033 0.000 2.698 315 R HA 0.321 4.672 4.340 0.018 0.000 0.422 315 R C 0.471 176.760 176.300 -0.017 0.000 1.073 315 R CA -0.529 55.559 56.100 -0.020 0.000 1.054 315 R CB 0.318 30.610 30.300 -0.014 0.000 1.373 315 R HN -0.099 nan 8.270 nan 0.000 0.593 316 R N 1.824 122.312 120.500 -0.020 0.000 2.227 316 R HA -0.264 4.087 4.340 0.018 0.000 0.246 316 R C 0.900 177.186 176.300 -0.025 0.000 1.119 316 R CA 2.497 58.586 56.100 -0.019 0.000 0.930 316 R CB -0.688 29.604 30.300 -0.013 0.000 0.912 316 R HN 0.372 nan 8.270 nan 0.000 0.435 317 E N 0.490 120.678 120.200 -0.020 0.000 2.279 317 E HA -0.205 4.155 4.350 0.018 0.000 0.205 317 E C 1.641 178.228 176.600 -0.021 0.000 1.028 317 E CA 1.821 58.210 56.400 -0.019 0.000 0.830 317 E CB -0.194 29.499 29.700 -0.012 0.000 0.736 317 E HN 0.409 nan 8.360 nan 0.000 0.478 318 D N -0.364 120.024 120.400 -0.021 0.000 2.110 318 D HA -0.038 4.613 4.640 0.018 0.000 0.202 318 D C 2.055 178.341 176.300 -0.024 0.000 0.975 318 D CA 0.518 54.504 54.000 -0.024 0.000 0.839 318 D CB -0.277 40.507 40.800 -0.025 0.000 0.996 318 D HN 0.146 nan 8.370 nan 0.000 0.464 319 I N 1.843 122.403 120.570 -0.017 0.000 2.504 319 I HA -0.362 3.818 4.170 0.018 0.000 0.230 319 I C -0.709 175.390 176.117 -0.031 0.000 0.933 319 I CA 2.047 63.340 61.300 -0.012 0.000 1.236 319 I CB -1.732 36.255 38.000 -0.021 0.000 0.947 319 I HN 0.124 nan 8.210 nan 0.000 0.390 320 P HA -0.203 nan 4.420 nan 0.000 0.214 320 P C 1.812 179.113 177.300 0.002 0.000 1.163 320 P CA 1.473 64.540 63.100 -0.055 0.000 0.889 320 P CB -0.208 31.469 31.700 -0.039 0.000 0.790 321 L N -1.025 120.197 121.223 -0.001 0.000 2.012 321 L HA -0.157 4.194 4.340 0.018 0.000 0.210 321 L C 2.314 179.183 176.870 -0.002 0.000 1.073 321 L CA 1.801 56.645 54.840 0.006 0.000 0.748 321 L CB -1.927 40.124 42.059 -0.012 0.000 0.891 321 L HN -0.148 nan 8.230 nan 0.000 0.431 322 L N 0.122 121.323 121.223 -0.036 0.000 1.943 322 L HA -0.181 4.169 4.340 0.018 0.000 0.215 322 L C 2.682 179.546 176.870 -0.010 0.000 1.074 322 L CA 2.433 57.215 54.840 -0.096 0.000 0.759 322 L CB -1.417 40.606 42.059 -0.061 0.000 0.888 322 L HN 0.374 nan 8.230 nan 0.000 0.433 323 A N -1.014 121.858 122.820 0.087 0.000 1.954 323 A HA -0.388 3.942 4.320 0.018 0.000 0.222 323 A C 2.148 179.935 177.584 0.338 0.000 1.199 323 A CA 2.519 54.679 52.037 0.204 0.000 0.657 323 A CB -1.127 17.834 19.000 -0.066 0.000 0.823 323 A HN 0.585 nan 8.150 nan 0.000 0.463 324 D N -2.111 118.433 120.400 0.239 0.000 2.144 324 D HA -0.148 4.503 4.640 0.018 0.000 0.200 324 D C 1.825 178.214 176.300 0.148 0.000 0.978 324 D CA 1.240 55.391 54.000 0.251 0.000 0.833 324 D CB -0.392 40.507 40.800 0.165 0.000 0.961 324 D HN 0.671 nan 8.370 nan 0.000 0.470 325 H N -0.308 118.734 119.070 -0.046 0.000 2.290 325 H HA -0.174 4.392 4.556 0.017 0.000 0.298 325 H C 2.000 177.259 175.328 -0.116 0.000 1.087 325 H CA 1.553 57.501 56.048 -0.168 0.000 1.291 325 H CB -0.686 28.858 29.762 -0.365 0.000 1.369 325 H HN 0.247 nan 8.280 nan 0.000 0.492 326 F N 0.332 120.410 119.950 0.212 0.000 2.186 326 F HA -0.173 4.364 4.527 0.017 0.000 0.299 326 F C 2.688 178.572 175.800 0.140 0.000 1.090 326 F CA 0.365 58.457 58.000 0.154 0.000 1.307 326 F CB -0.199 39.022 39.000 0.369 0.000 1.019 326 F HN 0.185 nan 8.300 nan 0.000 0.489 327 L N 0.828 122.264 121.223 0.355 0.000 2.353 327 L HA -0.133 4.218 4.340 0.018 0.000 0.220 327 L C 1.994 178.902 176.870 0.064 0.000 1.133 327 L CA 1.549 56.510 54.840 0.202 0.000 0.798 327 L CB -0.794 41.324 42.059 0.099 0.000 0.922 327 L HN 0.038 nan 8.230 nan 0.000 0.445 328 R N -1.010 119.483 120.500 -0.011 0.000 2.112 328 R HA 0.020 4.370 4.340 0.018 0.000 0.216 328 R C 2.320 178.535 176.300 -0.141 0.000 1.080 328 R CA 0.673 56.716 56.100 -0.095 0.000 0.996 328 R CB -0.170 30.045 30.300 -0.142 0.000 0.902 328 R HN 0.353 nan 8.270 nan 0.000 0.449 329 R N 0.392 120.748 120.500 -0.240 0.000 2.066 329 R HA -0.087 4.264 4.340 0.018 0.000 0.232 329 R C 1.575 177.710 176.300 -0.276 0.000 1.131 329 R CA 1.565 57.457 56.100 -0.348 0.000 0.955 329 R CB -0.100 29.871 30.300 -0.548 0.000 0.851 329 R HN 0.133 nan 8.270 nan 0.000 0.432 330 F N -0.076 119.883 119.950 0.015 0.000 2.615 330 F HA 0.165 4.702 4.527 0.018 0.000 0.297 330 F C 2.287 178.074 175.800 -0.022 0.000 1.124 330 F CA 0.374 58.376 58.000 0.003 0.000 1.451 330 F CB 0.028 39.036 39.000 0.013 0.000 1.103 330 F HN 0.143 nan 8.300 nan 0.000 0.569 331 A N 0.068 122.962 122.820 0.122 0.000 2.066 331 A HA -0.172 4.158 4.320 0.018 0.000 0.218 331 A C 2.080 179.673 177.584 0.014 0.000 1.157 331 A CA 1.680 53.740 52.037 0.038 0.000 0.670 331 A CB -0.541 18.447 19.000 -0.020 0.000 0.804 331 A HN 0.455 nan 8.150 nan 0.000 0.453 332 E N -0.335 119.864 120.200 -0.001 0.000 2.102 332 E HA -0.084 4.276 4.350 0.018 0.000 0.190 332 E C 2.130 178.730 176.600 -0.000 0.000 0.971 332 E CA 0.598 56.986 56.400 -0.020 0.000 0.821 332 E CB -0.166 29.502 29.700 -0.053 0.000 0.777 332 E HN 0.500 nan 8.360 nan 0.000 0.460 333 R N 0.195 120.707 120.500 0.021 0.000 2.237 333 R HA -0.007 4.343 4.340 0.018 0.000 0.219 333 R C 0.520 176.854 176.300 0.056 0.000 1.080 333 R CA 1.623 57.748 56.100 0.041 0.000 0.995 333 R CB -0.042 30.303 30.300 0.076 0.000 0.875 333 R HN 0.229 nan 8.270 nan 0.000 0.462 334 N N -0.241 118.495 118.700 0.061 0.000 2.204 334 N HA 0.105 4.856 4.740 0.018 0.000 0.219 334 N C -0.672 174.848 175.510 0.016 0.000 1.151 334 N CA -0.359 52.715 53.050 0.040 0.000 0.867 334 N CB 0.804 39.318 38.487 0.046 0.000 1.043 334 N HN -0.064 nan 8.380 nan 0.000 0.516 335 R N 0.724 121.229 120.500 0.009 0.000 3.484 335 R HA -0.201 4.150 4.340 0.018 0.000 0.260 335 R C -0.634 175.660 176.300 -0.009 0.000 1.053 335 R CA 0.761 56.858 56.100 -0.004 0.000 0.703 335 R CB -1.698 28.599 30.300 -0.005 0.000 1.089 335 R HN 0.344 nan 8.270 nan 0.000 0.459 336 K N -0.399 119.995 120.400 -0.009 0.000 2.095 336 K HA 0.451 4.781 4.320 0.018 0.000 0.252 336 K C -0.168 176.411 176.600 -0.036 0.000 0.977 336 K CA -0.689 55.586 56.287 -0.021 0.000 0.900 336 K CB 1.504 33.991 32.500 -0.021 0.000 1.060 336 K HN -0.144 nan 8.250 nan 0.000 0.449 337 V N 3.494 123.380 119.914 -0.048 0.000 2.217 337 V HA 0.140 4.270 4.120 0.018 0.000 0.264 337 V C -0.335 175.700 176.094 -0.099 0.000 1.107 337 V CA -0.634 61.627 62.300 -0.065 0.000 0.913 337 V CB 0.771 32.560 31.823 -0.056 0.000 1.153 337 V HN 0.406 nan 8.190 nan 0.000 0.469 338 V N 3.633 123.476 119.914 -0.118 0.000 2.716 338 V HA 0.710 4.840 4.120 0.018 0.000 0.304 338 V C -0.040 175.908 176.094 -0.245 0.000 1.053 338 V CA -0.764 61.426 62.300 -0.184 0.000 0.984 338 V CB 1.986 33.711 31.823 -0.162 0.000 1.021 338 V HN 0.687 nan 8.190 nan 0.000 0.467 339 K N 2.090 122.251 120.400 -0.399 0.000 2.690 339 K HA 0.572 4.903 4.320 0.018 0.000 0.305 339 K C -0.553 175.707 176.600 -0.566 0.000 1.200 339 K CA 0.694 56.741 56.287 -0.401 0.000 1.071 339 K CB 0.922 33.265 32.500 -0.262 0.000 1.366 339 K HN 1.416 nan 8.250 nan 0.000 0.513 340 G N 2.064 110.630 108.800 -0.391 0.000 2.539 340 G HA2 0.015 3.985 3.960 0.018 0.000 0.686 340 G HA3 0.015 3.985 3.960 0.018 0.000 0.686 340 G C -1.501 173.309 174.900 -0.149 0.000 1.258 340 G CA -1.122 43.883 45.100 -0.159 0.000 0.846 340 G HN 0.176 nan 8.290 nan 0.000 0.647 341 F N 1.118 121.171 119.950 0.172 0.000 2.443 341 F HA 0.615 5.152 4.527 0.018 0.000 0.335 341 F C 1.456 177.365 175.800 0.182 0.000 1.104 341 F CA 0.158 58.255 58.000 0.161 0.000 1.013 341 F CB 2.168 41.228 39.000 0.101 0.000 1.136 341 F HN 0.716 nan 8.300 nan 0.000 0.470 342 T N 1.379 116.123 114.554 0.316 0.000 2.940 342 T HA 0.070 4.430 4.350 0.018 0.000 0.309 342 T C -1.519 173.271 174.700 0.150 0.000 1.056 342 T CA -1.358 60.840 62.100 0.163 0.000 1.137 342 T CB 1.042 69.969 68.868 0.099 0.000 0.976 342 T HN 0.410 nan 8.240 nan 0.000 0.547 343 P HA -0.193 nan 4.420 nan 0.000 0.218 343 P C 1.342 178.677 177.300 0.059 0.000 1.146 343 P CA 1.123 64.265 63.100 0.070 0.000 0.813 343 P CB 0.228 31.952 31.700 0.040 0.000 0.778 344 Q N 1.014 120.848 119.800 0.058 0.000 1.965 344 Q HA -0.095 4.256 4.340 0.018 0.000 0.200 344 Q C 2.318 178.352 176.000 0.057 0.000 0.981 344 Q CA 2.212 58.045 55.803 0.050 0.000 0.834 344 Q CB -1.510 27.251 28.738 0.038 0.000 0.900 344 Q HN 0.102 nan 8.270 nan 0.000 0.426 345 A N 0.648 123.519 122.820 0.085 0.000 1.881 345 A HA -0.298 4.033 4.320 0.018 0.000 0.219 345 A C 2.214 179.811 177.584 0.022 0.000 1.215 345 A CA 2.742 54.835 52.037 0.093 0.000 0.648 345 A CB -1.080 18.047 19.000 0.211 0.000 0.832 345 A HN 0.615 nan 8.150 nan 0.000 0.455 346 M N 0.054 119.662 119.600 0.014 0.000 2.260 346 M HA -0.176 4.314 4.480 0.018 0.000 0.261 346 M C 1.583 177.818 176.300 -0.108 0.000 1.066 346 M CA 2.358 57.572 55.300 -0.144 0.000 1.082 346 M CB -0.523 32.038 32.600 -0.065 0.000 1.388 346 M HN 0.582 nan 8.290 nan 0.000 0.419 347 D N -0.569 119.811 120.400 -0.032 0.000 2.097 347 D HA -0.128 4.523 4.640 0.018 0.000 0.197 347 D C 1.732 178.031 176.300 -0.002 0.000 0.984 347 D CA 1.337 55.324 54.000 -0.022 0.000 0.826 347 D CB 0.158 40.992 40.800 0.056 0.000 0.973 347 D HN 0.345 nan 8.370 nan 0.000 0.460 348 L N 1.101 122.344 121.223 0.035 0.000 2.017 348 L HA -0.131 4.219 4.340 0.018 0.000 0.208 348 L C 2.671 179.576 176.870 0.060 0.000 1.073 348 L CA 0.915 55.797 54.840 0.069 0.000 0.745 348 L CB -1.046 41.023 42.059 0.017 0.000 0.894 348 L HN 0.121 nan 8.230 nan 0.000 0.432 349 L N -0.930 120.284 121.223 -0.015 0.000 2.043 349 L HA -0.284 4.067 4.340 0.018 0.000 0.212 349 L C 2.489 179.360 176.870 0.002 0.000 1.075 349 L CA 1.406 56.241 54.840 -0.008 0.000 0.752 349 L CB -0.536 41.433 42.059 -0.150 0.000 0.891 349 L HN 0.269 nan 8.230 nan 0.000 0.432 350 I N -0.999 119.495 120.570 -0.127 0.000 2.493 350 I HA -0.260 3.921 4.170 0.018 0.000 0.254 350 I C 2.056 178.055 176.117 -0.196 0.000 1.160 350 I CA 1.064 62.234 61.300 -0.217 0.000 1.445 350 I CB -0.434 37.325 38.000 -0.401 0.000 1.086 350 I HN 0.396 nan 8.210 nan 0.000 0.433 351 H N -1.901 117.274 119.070 0.175 0.000 2.551 351 H HA 0.112 4.681 4.556 0.022 0.000 0.271 351 H C 0.570 176.244 175.328 0.576 0.000 0.984 351 H CA 0.200 56.408 56.048 0.266 0.000 1.164 351 H CB 0.274 30.163 29.762 0.212 0.000 1.437 351 H HN 0.361 nan 8.280 nan 0.000 0.550 352 Y N 0.691 121.275 120.300 0.474 0.000 3.214 352 Y HA 0.222 4.782 4.550 0.017 0.000 0.291 352 Y C -0.261 175.938 175.900 0.497 0.000 1.653 352 Y CA -0.587 57.838 58.100 0.542 0.000 0.828 352 Y CB 0.605 39.002 38.460 -0.105 0.000 1.209 352 Y HN -0.130 nan 8.280 nan 0.000 0.715 353 D N 0.970 121.171 120.400 -0.332 0.000 2.746 353 D HA -0.198 4.452 4.640 0.018 0.000 0.241 353 D C -0.529 175.702 176.300 -0.115 0.000 1.140 353 D CA 0.890 54.766 54.000 -0.208 0.000 0.707 353 D CB -0.854 40.024 40.800 0.130 0.000 1.034 353 D HN 0.487 nan 8.370 nan 0.000 0.423 354 W N 0.083 120.892 121.300 -0.818 0.000 3.112 354 W HA 0.117 4.783 4.660 0.011 0.000 0.284 354 W C -0.546 175.821 176.519 -0.253 0.000 1.039 354 W CA 0.554 57.651 57.345 -0.415 0.000 1.921 354 W CB -2.528 26.712 29.460 -0.367 0.000 1.267 354 W HN 0.047 nan 8.180 nan 0.000 0.520 355 P HA -0.153 nan 4.420 nan 0.000 0.219 355 P C 0.902 178.206 177.300 0.006 0.000 1.153 355 P CA 2.574 65.692 63.100 0.031 0.000 0.865 355 P CB -0.285 31.421 31.700 0.011 0.000 0.788 356 G N -0.577 108.218 108.800 -0.007 0.000 4.928 356 G HA2 0.120 4.091 3.960 0.018 0.000 0.321 356 G HA3 0.120 4.091 3.960 0.018 0.000 0.321 356 G C 0.718 175.623 174.900 0.008 0.000 1.455 356 G CA -0.456 44.642 45.100 -0.004 0.000 1.081 356 G HN 0.079 nan 8.290 nan 0.000 0.569 357 N N 0.724 119.431 118.700 0.013 0.000 1.984 357 N HA -0.271 4.480 4.740 0.018 0.000 0.170 357 N C 1.554 177.096 175.510 0.054 0.000 0.915 357 N CA 1.677 54.745 53.050 0.030 0.000 0.883 357 N CB -0.108 38.392 38.487 0.022 0.000 0.991 357 N HN 0.259 nan 8.380 nan 0.000 0.897 358 I N 1.543 122.154 120.570 0.069 0.000 2.233 358 I HA -0.107 4.074 4.170 0.018 0.000 0.243 358 I C 2.516 178.678 176.117 0.075 0.000 1.093 358 I CA 0.915 62.290 61.300 0.125 0.000 1.380 358 I CB -0.851 37.249 38.000 0.166 0.000 1.067 358 I HN 0.182 nan 8.210 nan 0.000 0.413 359 R N 0.599 121.121 120.500 0.037 0.000 2.119 359 R HA -0.254 4.097 4.340 0.018 0.000 0.246 359 R C 2.113 178.393 176.300 -0.033 0.000 1.146 359 R CA 1.843 57.939 56.100 -0.006 0.000 0.962 359 R CB -0.747 29.552 30.300 -0.002 0.000 0.863 359 R HN 0.627 nan 8.270 nan 0.000 0.442 360 E N 0.786 120.983 120.200 -0.005 0.000 2.208 360 E HA -0.143 4.218 4.350 0.018 0.000 0.193 360 E C 1.954 178.559 176.600 0.008 0.000 0.988 360 E CA 0.538 56.940 56.400 0.003 0.000 0.828 360 E CB -0.047 29.671 29.700 0.029 0.000 0.763 360 E HN 0.174 nan 8.360 nan 0.000 0.478 361 L N 1.455 122.692 121.223 0.023 0.000 2.049 361 L HA -0.032 4.318 4.340 0.018 0.000 0.203 361 L C 2.345 179.163 176.870 -0.087 0.000 1.074 361 L CA 2.242 57.116 54.840 0.056 0.000 0.749 361 L CB -0.720 41.436 42.059 0.162 0.000 0.907 361 L HN 0.241 nan 8.230 nan 0.000 0.439 362 E N -0.465 119.544 120.200 -0.317 0.000 2.147 362 E HA -0.351 4.009 4.350 0.018 0.000 0.199 362 E C 1.959 178.361 176.600 -0.331 0.000 1.005 362 E CA 1.755 57.708 56.400 -0.745 0.000 0.810 362 E CB -0.213 29.036 29.700 -0.752 0.000 0.736 362 E HN 0.658 nan 8.360 nan 0.000 0.460 363 N N 0.262 118.843 118.700 -0.197 0.000 2.062 363 N HA -0.149 4.602 4.740 0.018 0.000 0.191 363 N C 1.706 177.121 175.510 -0.159 0.000 1.042 363 N CA 2.210 55.161 53.050 -0.165 0.000 0.845 363 N CB -0.615 37.815 38.487 -0.096 0.000 1.024 363 N HN 0.232 nan 8.380 nan 0.000 0.424 364 A N 0.606 123.377 122.820 -0.081 0.000 1.881 364 A HA -0.220 4.111 4.320 0.018 0.000 0.219 364 A C 2.434 179.998 177.584 -0.033 0.000 1.215 364 A CA 2.082 54.097 52.037 -0.037 0.000 0.648 364 A CB -1.252 17.762 19.000 0.024 0.000 0.832 364 A HN 0.428 nan 8.150 nan 0.000 0.455 365 I N -0.891 119.682 120.570 0.006 0.000 2.090 365 I HA -0.264 3.917 4.170 0.018 0.000 0.236 365 I C 2.466 178.490 176.117 -0.156 0.000 1.064 365 I CA 1.904 63.244 61.300 0.067 0.000 1.324 365 I CB -0.447 37.717 38.000 0.273 0.000 1.044 365 I HN 0.607 nan 8.210 nan 0.000 0.399 366 E N 0.797 120.692 120.200 -0.509 0.000 2.200 366 E HA -0.395 3.966 4.350 0.018 0.000 0.211 366 E C 2.391 178.701 176.600 -0.483 0.000 1.048 366 E CA 2.076 57.833 56.400 -1.071 0.000 0.851 366 E CB -0.199 28.527 29.700 -1.622 0.000 0.747 366 E HN 0.309 nan 8.360 nan 0.000 0.462 367 R N -0.279 120.044 120.500 -0.296 0.000 2.096 367 R HA -0.141 4.210 4.340 0.018 0.000 0.235 367 R C 2.276 178.502 176.300 -0.124 0.000 1.127 367 R CA 1.304 57.298 56.100 -0.177 0.000 0.968 367 R CB -0.278 29.949 30.300 -0.121 0.000 0.861 367 R HN 0.260 nan 8.270 nan 0.000 0.440 368 A N 0.055 122.819 122.820 -0.093 0.000 1.898 368 A HA -0.081 4.249 4.320 0.018 0.000 0.216 368 A C 2.198 179.747 177.584 -0.058 0.000 1.181 368 A CA 1.446 53.458 52.037 -0.041 0.000 0.620 368 A CB -0.363 18.649 19.000 0.020 0.000 0.819 368 A HN 0.225 nan 8.150 nan 0.000 0.442 369 V N -0.119 119.748 119.914 -0.078 0.000 2.453 369 V HA -0.188 3.943 4.120 0.018 0.000 0.247 369 V C 2.559 178.618 176.094 -0.059 0.000 1.048 369 V CA 1.726 63.992 62.300 -0.057 0.000 1.049 369 V CB -0.669 31.144 31.823 -0.016 0.000 0.672 369 V HN 0.381 nan 8.190 nan 0.000 0.457 370 V N 0.172 120.032 119.914 -0.090 0.000 2.380 370 V HA -0.288 3.843 4.120 0.018 0.000 0.251 370 V C 2.172 178.236 176.094 -0.050 0.000 1.063 370 V CA 2.067 64.326 62.300 -0.068 0.000 1.055 370 V CB -0.721 31.048 31.823 -0.091 0.000 0.657 370 V HN 0.467 nan 8.190 nan 0.000 0.455 371 L N -1.019 120.173 121.223 -0.051 0.000 2.298 371 L HA 0.188 4.538 4.340 0.018 0.000 0.209 371 L C 1.075 177.928 176.870 -0.028 0.000 1.084 371 L CA -0.243 54.575 54.840 -0.037 0.000 0.816 371 L CB -0.216 41.822 42.059 -0.035 0.000 0.967 371 L HN 0.288 nan 8.230 nan 0.000 0.460 372 L N 2.238 123.443 121.223 -0.031 0.000 2.678 372 L HA -0.096 4.254 4.340 0.018 0.000 0.285 372 L C 0.472 177.330 176.870 -0.020 0.000 1.233 372 L CA 1.004 55.829 54.840 -0.025 0.000 0.920 372 L CB 0.079 42.113 42.059 -0.041 0.000 1.176 372 L HN 0.220 nan 8.230 nan 0.000 0.495 373 T N 2.617 117.165 114.554 -0.011 0.000 3.444 373 T HA 0.791 5.152 4.350 0.018 0.000 0.265 373 T C 0.175 174.875 174.700 0.000 0.000 1.537 373 T CA -0.077 62.019 62.100 -0.008 0.000 1.530 373 T CB 0.080 68.945 68.868 -0.005 0.000 0.958 373 T HN 1.079 nan 8.240 nan 0.000 0.684 374 G N 0.865 109.664 108.800 -0.001 0.000 2.336 374 G HA2 0.324 4.294 3.960 0.018 0.000 0.286 374 G HA3 0.324 4.294 3.960 0.018 0.000 0.286 374 G C -0.591 174.311 174.900 0.003 0.000 1.269 374 G CA -0.711 44.399 45.100 0.016 0.000 0.873 374 G HN 0.164 nan 8.290 nan 0.000 0.494 375 E N -1.160 119.071 120.200 0.051 0.000 2.413 375 E HA 0.215 4.576 4.350 0.018 0.000 0.203 375 E C -0.628 175.826 176.600 -0.244 0.000 0.957 375 E CA 0.319 56.683 56.400 -0.061 0.000 0.950 375 E CB 0.810 30.489 29.700 -0.036 0.000 0.957 375 E HN 0.346 nan 8.360 nan 0.000 0.497 376 Y N 0.760 121.028 120.300 -0.053 0.000 2.364 376 Y HA 0.251 4.812 4.550 0.018 0.000 0.340 376 Y C 0.018 175.872 175.900 -0.076 0.000 0.975 376 Y CA -1.712 56.345 58.100 -0.071 0.000 1.089 376 Y CB 1.043 39.486 38.460 -0.028 0.000 1.192 376 Y HN -0.055 nan 8.280 nan 0.000 0.454 377 I N 2.621 123.160 120.570 -0.053 0.000 2.529 377 I HA 0.547 4.728 4.170 0.018 0.000 0.284 377 I C 0.047 176.242 176.117 0.130 0.000 1.082 377 I CA 0.120 61.414 61.300 -0.010 0.000 1.406 377 I CB 0.375 38.321 38.000 -0.090 0.000 1.405 377 I HN 0.514 nan 8.210 nan 0.000 0.548 378 S N 3.935 119.703 115.700 0.113 0.000 2.745 378 S HA 0.427 4.907 4.470 0.018 0.000 0.306 378 S C 0.834 175.483 174.600 0.083 0.000 1.137 378 S CA -0.066 58.203 58.200 0.114 0.000 0.900 378 S CB 0.921 64.166 63.200 0.074 0.000 1.176 378 S HN 0.822 nan 8.310 nan 0.000 0.520 379 E N 1.034 121.270 120.200 0.060 0.000 2.164 379 E HA -0.259 4.101 4.350 0.018 0.000 0.206 379 E C 1.164 177.769 176.600 0.009 0.000 1.032 379 E CA 1.594 58.010 56.400 0.027 0.000 0.832 379 E CB -0.168 29.538 29.700 0.010 0.000 0.742 379 E HN 0.622 nan 8.360 nan 0.000 0.460 380 R N 0.212 120.719 120.500 0.010 0.000 3.541 380 R HA 0.087 4.437 4.340 0.018 0.000 0.277 380 R C 0.026 176.325 176.300 -0.001 0.000 1.539 380 R CA 0.187 56.285 56.100 -0.003 0.000 1.338 380 R CB 0.274 30.571 30.300 -0.006 0.000 1.343 380 R HN 0.220 nan 8.270 nan 0.000 0.623 381 E N 0.383 120.587 120.200 0.007 0.000 2.608 381 E HA 0.190 4.551 4.350 0.018 0.000 0.204 381 E C 0.539 177.140 176.600 0.001 0.000 0.884 381 E CA -0.182 56.220 56.400 0.003 0.000 1.533 381 E CB 0.315 30.023 29.700 0.015 0.000 1.559 381 E HN 0.188 nan 8.360 nan 0.000 0.864 382 L N 4.621 125.851 121.223 0.011 0.000 2.467 382 L HA 0.192 4.542 4.340 0.018 0.000 0.270 382 L C -1.910 174.932 176.870 -0.047 0.000 1.205 382 L CA -1.470 53.367 54.840 -0.004 0.000 0.828 382 L CB -0.331 41.725 42.059 -0.004 0.000 1.101 382 L HN -0.170 nan 8.230 nan 0.000 0.479 383 P HA 0.057 nan 4.420 nan 0.000 0.267 383 P C 0.926 178.154 177.300 -0.119 0.000 1.205 383 P CA -0.203 62.848 63.100 -0.081 0.000 0.765 383 P CB 0.821 32.476 31.700 -0.075 0.000 0.828 384 L N 3.329 124.492 121.223 -0.100 0.000 2.077 384 L HA -0.365 3.985 4.340 0.018 0.000 0.231 384 L C 2.586 179.357 176.870 -0.166 0.000 1.100 384 L CA 2.498 57.272 54.840 -0.111 0.000 0.819 384 L CB -1.793 40.217 42.059 -0.083 0.000 0.913 384 L HN 0.380 nan 8.230 nan 0.000 0.446 385 A N -0.356 122.358 122.820 -0.177 0.000 2.159 385 A HA -0.227 4.103 4.320 0.018 0.000 0.222 385 A C 2.141 179.430 177.584 -0.491 0.000 1.163 385 A CA 2.048 53.932 52.037 -0.254 0.000 0.664 385 A CB -0.882 18.006 19.000 -0.187 0.000 0.803 385 A HN 0.546 nan 8.150 nan 0.000 0.470 386 I N -1.138 119.139 120.570 -0.489 0.000 3.059 386 I HA 0.008 4.188 4.170 0.018 0.000 0.270 386 I C 1.738 177.601 176.117 -0.423 0.000 1.238 386 I CA 0.234 61.125 61.300 -0.681 0.000 1.478 386 I CB -0.616 37.097 38.000 -0.477 0.000 1.097 386 I HN 0.391 nan 8.210 nan 0.000 0.455 396 S N -0.810 114.492 115.700 -0.664 0.000 2.880 396 S HA 0.669 5.150 4.470 0.018 0.000 0.308 396 S C 0.279 174.596 174.600 -0.472 0.000 1.195 396 S CA -0.278 57.678 58.200 -0.408 0.000 0.866 396 S CB 1.151 64.236 63.200 -0.192 0.000 1.254 396 S HN 1.049 nan 8.310 nan 0.000 0.571 397 G N 0.585 109.220 108.800 -0.276 0.000 3.441 397 G HA2 0.298 4.268 3.960 0.018 0.000 0.263 397 G HA3 0.298 4.268 3.960 0.018 0.000 0.263 397 G C -0.334 174.476 174.900 -0.150 0.000 1.014 397 G CA -0.326 44.649 45.100 -0.209 0.000 0.833 397 G HN 0.681 nan 8.290 nan 0.000 0.514 398 E N 0.586 120.705 120.200 -0.135 0.000 2.231 398 E HA 0.531 4.892 4.350 0.018 0.000 0.277 398 E C -0.646 175.932 176.600 -0.036 0.000 0.999 398 E CA -1.092 55.266 56.400 -0.071 0.000 0.827 398 E CB 1.699 31.371 29.700 -0.047 0.000 1.101 398 E HN -0.069 nan 8.360 nan 0.000 0.393 399 I N 2.154 122.715 120.570 -0.015 0.000 2.906 399 I HA -0.011 4.170 4.170 0.018 0.000 0.302 399 I C 0.746 176.895 176.117 0.055 0.000 1.220 399 I CA 1.587 62.897 61.300 0.016 0.000 1.441 399 I CB -0.084 37.922 38.000 0.009 0.000 1.336 399 I HN 0.728 nan 8.210 nan 0.000 0.565 400 Q N 7.425 127.287 119.800 0.102 0.000 2.377 400 Q HA 0.704 5.055 4.340 0.018 0.000 0.271 400 Q C -2.564 173.477 176.000 0.068 0.000 1.077 400 Q CA -1.937 53.933 55.803 0.112 0.000 0.820 400 Q CB 0.425 29.290 28.738 0.212 0.000 1.347 400 Q HN 0.518 nan 8.270 nan 0.000 0.444 401 P HA 0.127 nan 4.420 nan 0.000 0.264 401 P C 0.804 178.112 177.300 0.013 0.000 1.193 401 P CA -0.249 62.863 63.100 0.019 0.000 0.763 401 P CB 0.529 32.234 31.700 0.008 0.000 0.810 402 L N 2.859 124.090 121.223 0.013 0.000 2.040 402 L HA -0.304 4.046 4.340 0.018 0.000 0.228 402 L C 2.207 179.077 176.870 -0.001 0.000 1.092 402 L CA 2.084 56.929 54.840 0.008 0.000 0.805 402 L CB -1.094 40.968 42.059 0.006 0.000 0.905 402 L HN 0.228 nan 8.230 nan 0.000 0.443 403 V N -0.217 119.695 119.914 -0.004 0.000 2.277 403 V HA -0.346 3.785 4.120 0.018 0.000 0.253 403 V C 1.945 178.028 176.094 -0.018 0.000 1.067 403 V CA 2.466 64.760 62.300 -0.010 0.000 1.047 403 V CB -0.927 30.890 31.823 -0.009 0.000 0.649 403 V HN 0.488 nan 8.190 nan 0.000 0.447 404 D N 0.049 120.435 120.400 -0.023 0.000 2.103 404 D HA -0.083 4.567 4.640 0.018 0.000 0.199 404 D C 2.137 178.403 176.300 -0.056 0.000 0.978 404 D CA 1.085 55.058 54.000 -0.044 0.000 0.829 404 D CB -0.514 40.254 40.800 -0.052 0.000 0.981 404 D HN 0.249 nan 8.370 nan 0.000 0.464 405 V N 1.701 121.592 119.914 -0.038 0.000 2.392 405 V HA -0.275 3.855 4.120 0.018 0.000 0.249 405 V C 2.453 178.532 176.094 -0.024 0.000 1.059 405 V CA 2.192 64.473 62.300 -0.032 0.000 1.051 405 V CB -0.662 31.170 31.823 0.014 0.000 0.658 405 V HN 0.384 nan 8.190 nan 0.000 0.455 406 E N 0.273 120.463 120.200 -0.016 0.000 2.072 406 E HA -0.282 4.078 4.350 0.018 0.000 0.191 406 E C 2.123 178.710 176.600 -0.021 0.000 0.985 406 E CA 1.484 57.876 56.400 -0.013 0.000 0.801 406 E CB -0.402 29.294 29.700 -0.008 0.000 0.750 406 E HN 0.538 nan 8.360 nan 0.000 0.452 407 K N 0.672 121.055 120.400 -0.028 0.000 2.211 407 K HA -0.185 4.145 4.320 0.018 0.000 0.204 407 K C 2.230 178.806 176.600 -0.040 0.000 1.047 407 K CA 1.505 57.773 56.287 -0.031 0.000 0.935 407 K CB -0.082 32.398 32.500 -0.035 0.000 0.728 407 K HN 0.346 nan 8.250 nan 0.000 0.452 408 E N 0.765 120.933 120.200 -0.053 0.000 2.072 408 E HA -0.141 4.219 4.350 0.018 0.000 0.190 408 E C 1.877 178.455 176.600 -0.037 0.000 0.982 408 E CA 0.892 57.253 56.400 -0.065 0.000 0.803 408 E CB 0.209 29.844 29.700 -0.108 0.000 0.755 408 E HN 0.010 nan 8.360 nan 0.000 0.453 409 V N 2.697 122.596 119.914 -0.024 0.000 2.307 409 V HA -0.224 3.906 4.120 0.018 0.000 0.245 409 V C 2.540 178.628 176.094 -0.011 0.000 1.045 409 V CA 1.772 64.066 62.300 -0.011 0.000 1.024 409 V CB -0.571 31.250 31.823 -0.004 0.000 0.651 409 V HN 0.540 nan 8.190 nan 0.000 0.449 410 I N -1.793 118.769 120.570 -0.013 0.000 3.334 410 I HA -0.071 4.109 4.170 0.018 0.000 0.282 410 I C 1.827 177.937 176.117 -0.011 0.000 1.313 410 I CA 1.177 62.471 61.300 -0.010 0.000 1.396 410 I CB -0.060 37.934 38.000 -0.009 0.000 1.054 410 I HN 0.210 nan 8.210 nan 0.000 0.495 411 L N 1.053 122.267 121.223 -0.015 0.000 2.425 411 L HA 0.332 4.683 4.340 0.018 0.000 0.215 411 L C 2.687 179.550 176.870 -0.012 0.000 1.065 411 L CA 1.610 56.441 54.840 -0.015 0.000 0.842 411 L CB -0.703 41.343 42.059 -0.022 0.000 1.033 411 L HN 0.325 nan 8.230 nan 0.000 0.474 412 A N 0.082 122.896 122.820 -0.011 0.000 1.858 412 A HA -0.122 4.209 4.320 0.018 0.000 0.216 412 A C 2.460 180.042 177.584 -0.004 0.000 1.190 412 A CA 1.902 53.935 52.037 -0.006 0.000 0.617 412 A CB -0.818 18.180 19.000 -0.004 0.000 0.827 412 A HN 0.381 nan 8.150 nan 0.000 0.443 413 A N -0.569 122.249 122.820 -0.004 0.000 1.892 413 A HA -0.107 4.224 4.320 0.018 0.000 0.218 413 A C 2.053 179.636 177.584 -0.003 0.000 1.188 413 A CA 1.916 53.952 52.037 -0.002 0.000 0.631 413 A CB -0.733 18.266 19.000 -0.002 0.000 0.822 413 A HN 0.412 nan 8.150 nan 0.000 0.447 414 L N -0.303 120.917 121.223 -0.004 0.000 1.978 414 L HA -0.223 4.127 4.340 0.018 0.000 0.218 414 L C 2.470 179.337 176.870 -0.004 0.000 1.075 414 L CA 2.478 57.316 54.840 -0.004 0.000 0.767 414 L CB -1.121 40.934 42.059 -0.006 0.000 0.890 414 L HN 0.501 nan 8.230 nan 0.000 0.434 415 E N 0.123 120.321 120.200 -0.004 0.000 2.171 415 E HA -0.205 4.155 4.350 0.018 0.000 0.197 415 E C 1.911 178.510 176.600 -0.001 0.000 0.997 415 E CA 1.832 58.230 56.400 -0.003 0.000 0.810 415 E CB -0.149 29.549 29.700 -0.003 0.000 0.738 415 E HN 0.428 nan 8.360 nan 0.000 0.467 416 K N -0.263 120.137 120.400 -0.001 0.000 2.437 416 K HA 0.139 4.470 4.320 0.018 0.000 0.198 416 K C 1.163 177.763 176.600 0.000 0.000 1.024 416 K CA 0.925 57.212 56.287 0.000 0.000 1.148 416 K CB -0.526 31.974 32.500 0.001 0.000 0.860 416 K HN 0.289 nan 8.250 nan 0.000 0.515 417 T N -5.234 109.320 114.554 -0.001 0.000 3.399 417 T HA 0.395 4.756 4.350 0.018 0.000 0.305 417 T C 1.162 175.861 174.700 -0.001 0.000 0.983 417 T CA 0.612 62.712 62.100 -0.001 0.000 0.967 417 T CB -0.225 68.643 68.868 -0.001 0.000 1.186 417 T HN 1.265 nan 8.240 nan 0.000 0.504 418 G N 0.819 109.618 108.800 -0.001 0.000 2.246 418 G HA2 0.176 4.147 3.960 0.018 0.000 0.273 418 G HA3 0.176 4.147 3.960 0.018 0.000 0.273 418 G C 1.207 176.106 174.900 -0.002 0.000 1.055 418 G CA 0.391 45.491 45.100 -0.001 0.000 0.851 418 G HN 1.928 nan 8.290 nan 0.000 0.500 419 G N -0.893 107.905 108.800 -0.002 0.000 2.155 419 G HA2 -0.352 3.618 3.960 0.018 0.000 0.257 419 G HA3 -0.352 3.618 3.960 0.018 0.000 0.257 419 G C 0.379 175.278 174.900 -0.003 0.000 0.983 419 G CA 0.769 45.868 45.100 -0.003 0.000 0.676 419 G HN 1.500 nan 8.290 nan 0.000 0.528 420 N N 0.757 119.455 118.700 -0.002 0.000 2.421 420 N HA 0.170 4.921 4.740 0.018 0.000 0.260 420 N C 1.667 177.176 175.510 -0.002 0.000 1.173 420 N CA 0.370 53.419 53.050 -0.002 0.000 0.960 420 N CB 0.236 38.723 38.487 -0.001 0.000 1.273 420 N HN 0.508 nan 8.380 nan 0.000 0.497 421 K N 1.378 121.776 120.400 -0.003 0.000 2.034 421 K HA -0.174 4.156 4.320 0.018 0.000 0.214 421 K C 1.621 178.220 176.600 -0.002 0.000 1.051 421 K CA 2.065 58.351 56.287 -0.003 0.000 0.931 421 K CB -0.102 32.397 32.500 -0.003 0.000 0.715 421 K HN 0.469 nan 8.250 nan 0.000 0.446 422 T N 0.923 115.476 114.554 -0.002 0.000 2.607 422 T HA -0.227 4.133 4.350 0.018 0.000 0.267 422 T C 1.763 176.463 174.700 -0.001 0.000 1.049 422 T CA 1.908 64.007 62.100 -0.001 0.000 1.162 422 T CB -0.324 68.543 68.868 -0.001 0.000 0.863 422 T HN 0.276 nan 8.240 nan 0.000 0.424 423 E N 1.321 121.521 120.200 -0.001 0.000 2.033 423 E HA -0.117 4.244 4.350 0.018 0.000 0.199 423 E C 2.341 178.940 176.600 -0.001 0.000 1.011 423 E CA 1.640 58.039 56.400 -0.001 0.000 0.815 423 E CB -0.877 28.822 29.700 -0.001 0.000 0.755 423 E HN 0.416 nan 8.360 nan 0.000 0.451 424 A N 0.758 123.577 122.820 -0.001 0.000 1.915 424 A HA -0.262 4.069 4.320 0.018 0.000 0.220 424 A C 2.461 180.044 177.584 -0.002 0.000 1.198 424 A CA 3.099 55.135 52.037 -0.002 0.000 0.647 424 A CB -1.259 17.739 19.000 -0.003 0.000 0.825 424 A HN 0.416 nan 8.150 nan 0.000 0.456 425 A N -0.974 121.845 122.820 -0.002 0.000 1.898 425 A HA -0.108 4.223 4.320 0.018 0.000 0.216 425 A C 2.219 179.803 177.584 -0.001 0.000 1.181 425 A CA 1.677 53.713 52.037 -0.002 0.000 0.620 425 A CB -0.513 18.486 19.000 -0.002 0.000 0.819 425 A HN 0.570 nan 8.150 nan 0.000 0.442 426 R N -0.422 120.078 120.500 -0.001 0.000 2.094 426 R HA -0.226 4.124 4.340 0.018 0.000 0.239 426 R C 2.449 178.749 176.300 0.000 0.000 1.137 426 R CA 2.215 58.315 56.100 -0.000 0.000 0.943 426 R CB -0.351 29.949 30.300 -0.000 0.000 0.850 426 R HN 0.683 nan 8.270 nan 0.000 0.433 427 Q N -0.015 119.785 119.800 0.000 0.000 2.124 427 Q HA -0.132 4.218 4.340 0.018 0.000 0.202 427 Q C 2.147 178.148 176.000 0.001 0.000 0.977 427 Q CA 1.171 56.974 55.803 0.001 0.000 0.850 427 Q CB -0.029 28.709 28.738 0.001 0.000 0.901 427 Q HN 0.430 nan 8.270 nan 0.000 0.429 428 L N -0.050 121.174 121.223 0.000 0.000 2.633 428 L HA -0.038 4.313 4.340 0.018 0.000 0.235 428 L C 0.918 177.788 176.870 0.000 0.000 1.163 428 L CA 0.474 55.314 54.840 0.000 0.000 0.859 428 L CB -0.480 41.578 42.059 -0.001 0.000 0.973 428 L HN 0.443 nan 8.230 nan 0.000 0.451 429 G N 1.542 110.342 108.800 0.000 0.000 2.221 429 G HA2 -0.286 3.684 3.960 0.018 0.000 0.265 429 G HA3 -0.286 3.684 3.960 0.018 0.000 0.265 429 G C 0.103 175.003 174.900 0.000 0.000 1.041 429 G CA 0.676 45.776 45.100 0.000 0.000 0.807 429 G HN 0.480 nan 8.290 nan 0.000 0.502 430 I N -3.422 117.147 120.570 -0.000 0.000 2.913 430 I HA 0.639 4.819 4.170 0.018 0.000 0.302 430 I C 0.207 176.323 176.117 -0.001 0.000 1.246 430 I CA -0.811 60.488 61.300 -0.001 0.000 1.010 430 I CB 1.546 39.545 38.000 -0.001 0.000 1.259 430 I HN -0.029 nan 8.210 nan 0.000 0.434 431 T N 3.958 118.512 114.554 -0.001 0.000 2.923 431 T HA -0.040 4.320 4.350 0.018 0.000 0.309 431 T C 1.278 175.977 174.700 -0.002 0.000 1.059 431 T CA 0.649 62.748 62.100 -0.001 0.000 1.133 431 T CB 0.420 69.287 68.868 -0.001 0.000 1.053 431 T HN 0.763 nan 8.240 nan 0.000 0.530 432 R N 2.617 123.116 120.500 -0.002 0.000 2.103 432 R HA -0.148 4.202 4.340 0.018 0.000 0.242 432 R C 2.347 178.646 176.300 -0.002 0.000 1.142 432 R CA 1.899 57.998 56.100 -0.002 0.000 0.960 432 R CB -0.145 30.154 30.300 -0.002 0.000 0.858 432 R HN 0.640 nan 8.270 nan 0.000 0.439 433 K N -0.607 119.791 120.400 -0.002 0.000 2.103 433 K HA -0.138 4.193 4.320 0.018 0.000 0.207 433 K C 1.656 178.254 176.600 -0.003 0.000 1.048 433 K CA 1.913 58.199 56.287 -0.002 0.000 0.930 433 K CB -0.088 32.411 32.500 -0.002 0.000 0.716 433 K HN 0.219 nan 8.250 nan 0.000 0.444 434 T N 2.235 116.787 114.554 -0.003 0.000 2.614 434 T HA -0.166 4.195 4.350 0.018 0.000 0.263 434 T C 1.773 176.471 174.700 -0.004 0.000 1.055 434 T CA 1.486 63.584 62.100 -0.003 0.000 1.162 434 T CB -0.330 68.537 68.868 -0.002 0.000 0.863 434 T HN 0.360 nan 8.240 nan 0.000 0.414 435 L N 0.855 122.076 121.223 -0.004 0.000 2.064 435 L HA -0.166 4.184 4.340 0.018 0.000 0.216 435 L C 2.359 179.226 176.870 -0.005 0.000 1.077 435 L CA 1.596 56.433 54.840 -0.005 0.000 0.766 435 L CB -0.505 41.551 42.059 -0.004 0.000 0.890 435 L HN 0.306 nan 8.230 nan 0.000 0.435 436 L N -0.240 120.980 121.223 -0.004 0.000 2.051 436 L HA -0.285 4.066 4.340 0.018 0.000 0.214 436 L C 2.793 179.660 176.870 -0.005 0.000 1.076 436 L CA 1.661 56.499 54.840 -0.005 0.000 0.758 436 L CB -0.796 41.261 42.059 -0.004 0.000 0.890 436 L HN 0.518 nan 8.230 nan 0.000 0.433 437 A N -0.694 122.124 122.820 -0.005 0.000 1.874 437 A HA -0.138 4.193 4.320 0.018 0.000 0.214 437 A C 2.167 179.748 177.584 -0.006 0.000 1.189 437 A CA 0.869 52.903 52.037 -0.005 0.000 0.615 437 A CB -0.309 18.689 19.000 -0.004 0.000 0.830 437 A HN 0.216 nan 8.150 nan 0.000 0.443 438 K N -0.620 119.777 120.400 -0.006 0.000 2.366 438 K HA -0.182 4.149 4.320 0.018 0.000 0.202 438 K C 0.793 177.388 176.600 -0.009 0.000 1.045 438 K CA 1.591 57.873 56.287 -0.007 0.000 0.934 438 K CB -0.290 32.206 32.500 -0.006 0.000 0.746 438 K HN 0.598 nan 8.250 nan 0.000 0.470 439 L N -4.735 116.482 121.223 -0.010 0.000 3.135 439 L HA 0.314 4.664 4.340 0.018 0.000 0.279 439 L C 0.542 177.405 176.870 -0.011 0.000 1.200 439 L CA 0.244 55.077 54.840 -0.012 0.000 1.016 439 L CB 0.731 42.783 42.059 -0.013 0.000 1.391 439 L HN -0.286 nan 8.230 nan 0.000 0.588 440 S N 0.349 116.044 115.700 -0.009 0.000 2.624 440 S HA 0.415 4.896 4.470 0.018 0.000 0.246 440 S C 0.682 175.278 174.600 -0.008 0.000 1.072 440 S CA -0.497 57.699 58.200 -0.008 0.000 1.045 440 S CB 0.127 63.323 63.200 -0.007 0.000 0.851 440 S HN 0.307 nan 8.310 nan 0.000 0.480 441 R N 0.000 120.495 120.500 -0.008 0.000 2.786 441 R HA 0.000 4.351 4.340 0.018 0.000 0.208 441 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 441 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 441 R HN 0.000 nan 8.270 nan 0.000 0.535