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 1n86_1_B DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 177.097 176.870 0.379 0.000 1.165 151 L CA 0.000 54.971 54.840 0.218 0.000 0.813 151 L CB 0.000 42.225 42.059 0.276 0.000 0.961 152 Y N -3.175 117.123 120.300 -0.002 0.000 3.406 152 Y HA 0.273 4.823 4.550 -0.000 0.000 0.360 152 Y C 0.667 176.565 175.900 -0.002 0.000 0.990 152 Y CA -0.586 57.513 58.100 -0.002 0.000 1.114 152 Y CB -2.047 36.411 38.460 -0.002 0.000 1.317 152 Y HN -0.115 nan 8.280 nan 0.000 0.487 153 I N 2.136 122.544 120.570 -0.270 0.000 2.623 153 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 153 I C 0.972 176.985 176.117 -0.174 0.000 1.204 153 I CA 1.528 62.643 61.300 -0.309 0.000 1.444 153 I CB -0.694 37.203 38.000 -0.173 0.000 1.094 153 I HN 0.377 nan 8.210 nan 0.000 0.451 154 D N 1.236 121.584 120.400 -0.087 0.000 2.379 154 D HA -0.147 4.493 4.640 -0.000 0.000 0.243 154 D C 1.762 178.038 176.300 -0.039 0.000 1.088 154 D CA 0.405 54.379 54.000 -0.043 0.000 0.925 154 D CB 0.011 40.807 40.800 -0.007 0.000 0.888 154 D HN 0.673 nan 8.370 nan 0.000 0.529 155 E N 0.123 120.277 120.200 -0.077 0.000 2.250 155 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 155 E C 1.792 178.359 176.600 -0.056 0.000 0.986 155 E CA 0.779 57.151 56.400 -0.046 0.000 0.849 155 E CB -0.356 29.317 29.700 -0.045 0.000 0.797 155 E HN 0.106 nan 8.360 nan 0.000 0.482 156 T N -0.746 113.757 114.554 -0.085 0.000 2.915 156 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 156 T C 1.963 176.637 174.700 -0.042 0.000 1.071 156 T CA 0.937 62.997 62.100 -0.066 0.000 1.132 156 T CB -0.400 68.422 68.868 -0.077 0.000 0.878 156 T HN 0.066 nan 8.240 nan 0.000 0.479 157 V N 1.977 121.868 119.914 -0.038 0.000 2.913 157 V HA 0.054 4.173 4.120 -0.000 0.000 0.260 157 V C 0.853 176.936 176.094 -0.017 0.000 1.098 157 V CA 1.087 63.373 62.300 -0.024 0.000 1.121 157 V CB -1.018 30.793 31.823 -0.020 0.000 0.714 157 V HN 0.639 nan 8.190 nan 0.000 0.487 158 N N -0.348 118.342 118.700 -0.017 0.000 2.765 158 N HA 0.340 5.080 4.740 -0.000 0.000 0.277 158 N C 0.210 175.715 175.510 -0.008 0.000 1.750 158 N CA 0.647 53.692 53.050 -0.009 0.000 0.827 158 N CB 1.234 39.720 38.487 -0.002 0.000 1.200 158 N HN 0.416 nan 8.380 nan 0.000 0.494 159 S N -0.693 114.999 115.700 -0.012 0.000 7.350 159 S HA -0.112 4.358 4.470 -0.000 0.000 0.041 159 S C 0.489 175.080 174.600 -0.015 0.000 1.513 159 S CA -0.252 57.942 58.200 -0.011 0.000 0.983 159 S CB -0.255 62.940 63.200 -0.009 0.000 0.947 159 S HN 0.198 nan 8.310 nan 0.000 0.539 160 N N 2.829 121.516 118.700 -0.022 0.000 2.024 160 N HA 0.257 4.997 4.740 -0.000 0.000 0.189 160 N C 1.813 177.310 175.510 -0.021 0.000 1.095 160 N CA 1.832 54.868 53.050 -0.024 0.000 0.890 160 N CB -0.901 37.566 38.487 -0.035 0.000 1.050 160 N HN 0.532 nan 8.380 nan 0.000 0.429 161 I N 1.149 121.705 120.570 -0.024 0.000 2.753 161 I HA -0.389 3.781 4.170 -0.000 0.000 0.221 161 I C -0.860 175.248 176.117 -0.016 0.000 0.889 161 I CA 2.008 63.296 61.300 -0.020 0.000 1.200 161 I CB -1.657 36.331 38.000 -0.021 0.000 0.924 161 I HN 0.277 nan 8.210 nan 0.000 0.375 162 P HA -0.243 nan 4.420 nan 0.000 0.216 162 P C 1.745 179.038 177.300 -0.011 0.000 1.167 162 P CA 2.988 66.081 63.100 -0.011 0.000 0.914 162 P CB -0.349 31.346 31.700 -0.010 0.000 0.793 163 T N -3.486 111.061 114.554 -0.011 0.000 2.746 163 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 163 T C 1.805 176.498 174.700 -0.012 0.000 1.039 163 T CA 1.440 63.533 62.100 -0.011 0.000 1.142 163 T CB -1.269 67.593 68.868 -0.010 0.000 0.866 163 T HN 0.013 nan 8.240 nan 0.000 0.444 164 N N 1.730 120.423 118.700 -0.013 0.000 2.018 164 N HA -0.071 4.669 4.740 -0.000 0.000 0.196 164 N C 1.983 177.486 175.510 -0.012 0.000 1.043 164 N CA 1.899 54.941 53.050 -0.013 0.000 0.856 164 N CB -0.504 37.974 38.487 -0.015 0.000 1.042 164 N HN 0.418 nan 8.380 nan 0.000 0.423 165 L N 0.822 122.038 121.223 -0.012 0.000 2.079 165 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 165 L C 2.568 179.432 176.870 -0.011 0.000 1.081 165 L CA 1.055 55.889 54.840 -0.011 0.000 0.752 165 L CB -0.409 41.644 42.059 -0.011 0.000 0.896 165 L HN 0.096 nan 8.230 nan 0.000 0.433 166 R N 0.222 120.716 120.500 -0.010 0.000 2.075 166 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 166 R C 2.173 178.467 176.300 -0.011 0.000 1.140 166 R CA 1.935 58.029 56.100 -0.010 0.000 0.928 166 R CB -1.033 29.261 30.300 -0.009 0.000 0.834 166 R HN 0.062 nan 8.270 nan 0.000 0.429 167 V N 0.928 120.835 119.914 -0.011 0.000 2.214 167 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 167 V C 2.375 178.462 176.094 -0.012 0.000 1.051 167 V CA 2.113 64.406 62.300 -0.012 0.000 1.003 167 V CB -0.785 31.030 31.823 -0.012 0.000 0.635 167 V HN 0.407 nan 8.190 nan 0.000 0.447 168 L N 0.098 121.314 121.223 -0.012 0.000 2.077 168 L HA -0.321 4.019 4.340 -0.000 0.000 0.231 168 L C 2.639 179.502 176.870 -0.012 0.000 1.100 168 L CA 2.908 57.741 54.840 -0.012 0.000 0.819 168 L CB -0.853 41.199 42.059 -0.011 0.000 0.913 168 L HN 0.395 nan 8.230 nan 0.000 0.446 169 R N -0.795 119.699 120.500 -0.011 0.000 2.096 169 R HA -0.235 4.105 4.340 -0.000 0.000 0.229 169 R C 2.406 178.699 176.300 -0.012 0.000 1.134 169 R CA 2.278 58.372 56.100 -0.011 0.000 0.917 169 R CB -0.850 29.444 30.300 -0.010 0.000 0.832 169 R HN 0.621 nan 8.270 nan 0.000 0.430 170 S N 0.980 116.673 115.700 -0.012 0.000 2.420 170 S HA -0.318 4.152 4.470 -0.000 0.000 0.278 170 S C 2.057 176.649 174.600 -0.014 0.000 1.111 170 S CA 2.889 61.082 58.200 -0.013 0.000 1.315 170 S CB -0.983 62.209 63.200 -0.013 0.000 1.226 170 S HN 0.508 nan 8.310 nan 0.000 0.444 171 I N 1.474 122.035 120.570 -0.015 0.000 2.091 171 I HA -0.129 4.041 4.170 -0.000 0.000 0.239 171 I C 2.448 178.555 176.117 -0.017 0.000 1.061 171 I CA 2.036 63.326 61.300 -0.017 0.000 1.317 171 I CB -1.122 36.867 38.000 -0.019 0.000 1.031 171 I HN 0.487 nan 8.210 nan 0.000 0.401 172 L N 0.254 121.468 121.223 -0.015 0.000 2.064 172 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 172 L C 2.813 179.675 176.870 -0.014 0.000 1.077 172 L CA 2.113 56.944 54.840 -0.014 0.000 0.766 172 L CB -0.914 41.137 42.059 -0.013 0.000 0.890 172 L HN 0.488 nan 8.230 nan 0.000 0.435 173 E N -0.498 119.694 120.200 -0.013 0.000 2.028 173 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 173 E C 1.937 178.529 176.600 -0.014 0.000 0.988 173 E CA 0.974 57.366 56.400 -0.013 0.000 0.799 173 E CB -0.333 29.360 29.700 -0.012 0.000 0.755 173 E HN 0.462 nan 8.360 nan 0.000 0.447 174 N N 1.314 120.005 118.700 -0.015 0.000 2.037 174 N HA -0.205 4.535 4.740 -0.000 0.000 0.196 174 N C 1.881 177.380 175.510 -0.019 0.000 1.034 174 N CA 1.315 54.355 53.050 -0.017 0.000 0.861 174 N CB -0.110 38.366 38.487 -0.018 0.000 1.039 174 N HN 0.053 nan 8.380 nan 0.000 0.427 175 L N 1.519 122.730 121.223 -0.019 0.000 1.989 175 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 175 L C 2.736 179.595 176.870 -0.018 0.000 1.071 175 L CA 1.412 56.240 54.840 -0.020 0.000 0.749 175 L CB -1.702 40.344 42.059 -0.021 0.000 0.890 175 L HN 0.336 nan 8.230 nan 0.000 0.431 176 R N -0.273 120.217 120.500 -0.016 0.000 2.140 176 R HA -0.211 4.129 4.340 -0.000 0.000 0.250 176 R C 2.386 178.677 176.300 -0.015 0.000 1.150 176 R CA 2.093 58.184 56.100 -0.015 0.000 0.966 176 R CB -0.070 30.222 30.300 -0.013 0.000 0.869 176 R HN 0.299 nan 8.270 nan 0.000 0.445 177 S N 0.268 115.959 115.700 -0.015 0.000 2.344 177 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 177 S C 1.721 176.311 174.600 -0.017 0.000 1.033 177 S CA 1.536 59.726 58.200 -0.015 0.000 1.017 177 S CB -0.309 62.882 63.200 -0.016 0.000 0.941 177 S HN 0.351 nan 8.310 nan 0.000 0.430 178 K N 0.709 121.098 120.400 -0.018 0.000 2.173 178 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 178 K C 1.852 178.441 176.600 -0.018 0.000 1.046 178 K CA 1.219 57.495 56.287 -0.019 0.000 0.929 178 K CB -0.312 32.175 32.500 -0.022 0.000 0.720 178 K HN 0.343 nan 8.250 nan 0.000 0.453 179 I N 0.819 121.379 120.570 -0.017 0.000 2.202 179 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 179 I C 2.525 178.632 176.117 -0.015 0.000 1.091 179 I CA 1.327 62.617 61.300 -0.016 0.000 1.368 179 I CB -0.363 37.627 38.000 -0.016 0.000 1.058 179 I HN 0.338 nan 8.210 nan 0.000 0.410 180 Q N 1.273 121.064 119.800 -0.015 0.000 2.364 180 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 180 Q C 1.901 177.891 176.000 -0.016 0.000 0.970 180 Q CA 1.277 57.071 55.803 -0.015 0.000 0.888 180 Q CB -0.150 28.580 28.738 -0.014 0.000 0.951 180 Q HN 0.263 nan 8.270 nan 0.000 0.469 181 K N 1.495 121.885 120.400 -0.016 0.000 2.021 181 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 181 K C 1.907 178.498 176.600 -0.016 0.000 1.047 181 K CA 1.087 57.364 56.287 -0.016 0.000 0.943 181 K CB -0.363 32.127 32.500 -0.017 0.000 0.725 181 K HN 0.299 nan 8.250 nan 0.000 0.439 182 L N 1.051 122.265 121.223 -0.015 0.000 2.127 182 L HA -0.172 4.167 4.340 -0.000 0.000 0.211 182 L C 2.474 179.336 176.870 -0.013 0.000 1.089 182 L CA 1.177 56.009 54.840 -0.013 0.000 0.757 182 L CB -0.535 41.517 42.059 -0.013 0.000 0.899 182 L HN 0.346 nan 8.230 nan 0.000 0.434 183 E N -0.152 120.039 120.200 -0.015 0.000 2.065 183 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 183 E C 2.341 178.929 176.600 -0.019 0.000 1.016 183 E CA 1.857 58.248 56.400 -0.016 0.000 0.818 183 E CB -0.234 29.456 29.700 -0.016 0.000 0.749 183 E HN 0.331 nan 8.360 nan 0.000 0.453 184 S N 0.526 116.213 115.700 -0.021 0.000 2.351 184 S HA -0.173 4.297 4.470 -0.000 0.000 0.220 184 S C 1.553 176.136 174.600 -0.030 0.000 1.035 184 S CA 1.671 59.854 58.200 -0.028 0.000 1.031 184 S CB -0.234 62.950 63.200 -0.025 0.000 0.928 184 S HN 0.173 nan 8.310 nan 0.000 0.433 185 D N 0.750 121.139 120.400 -0.019 0.000 2.106 185 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 185 D C 2.143 178.437 176.300 -0.010 0.000 0.997 185 D CA 1.429 55.423 54.000 -0.009 0.000 0.834 185 D CB -0.866 39.935 40.800 0.000 0.000 0.956 185 D HN 0.297 nan 8.370 nan 0.000 0.448 186 V N 1.562 121.471 119.914 -0.009 0.000 2.324 186 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 186 V C 2.720 178.802 176.094 -0.019 0.000 1.060 186 V CA 2.239 64.535 62.300 -0.006 0.000 1.042 186 V CB -0.760 31.059 31.823 -0.006 0.000 0.650 186 V HN 0.296 nan 8.190 nan 0.000 0.450 187 S N 0.804 116.485 115.700 -0.032 0.000 2.368 187 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 187 S C 2.118 176.670 174.600 -0.080 0.000 1.029 187 S CA 1.318 59.491 58.200 -0.045 0.000 0.988 187 S CB -0.567 62.606 63.200 -0.045 0.000 0.838 187 S HN 0.588 nan 8.310 nan 0.000 0.462 188 A N 1.706 124.464 122.820 -0.103 0.000 1.865 188 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 188 A C 2.355 179.790 177.584 -0.248 0.000 1.191 188 A CA 2.004 53.914 52.037 -0.211 0.000 0.623 188 A CB -1.175 17.710 19.000 -0.191 0.000 0.826 188 A HN 0.553 nan 8.150 nan 0.000 0.444 189 Q N -0.722 119.039 119.800 -0.065 0.000 2.124 189 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 189 Q C 1.979 178.003 176.000 0.041 0.000 0.977 189 Q CA 2.022 57.869 55.803 0.075 0.000 0.850 189 Q CB -0.442 28.358 28.738 0.103 0.000 0.901 189 Q HN 0.649 nan 8.270 nan 0.000 0.429 190 M N -0.413 119.184 119.600 -0.005 0.000 2.267 190 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 190 M C 1.553 177.846 176.300 -0.013 0.000 1.063 190 M CA 1.782 57.081 55.300 -0.002 0.000 1.090 190 M CB 0.049 32.641 32.600 -0.014 0.000 1.392 190 M HN 0.192 nan 8.290 nan 0.000 0.422 191 E N -0.548 119.610 120.200 -0.069 0.000 2.042 191 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 191 E C 1.458 178.040 176.600 -0.029 0.000 0.974 191 E CA 1.559 57.904 56.400 -0.091 0.000 0.806 191 E CB -0.421 29.166 29.700 -0.189 0.000 0.769 191 E HN 0.519 nan 8.360 nan 0.000 0.451 192 Y N -0.047 120.255 120.300 0.003 0.000 2.365 192 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 192 Y C 2.333 178.237 175.900 0.007 0.000 1.162 192 Y CA 0.947 59.050 58.100 0.005 0.000 1.260 192 Y CB -0.752 37.711 38.460 0.005 0.000 0.976 192 Y HN 0.228 nan 8.280 nan 0.000 0.548 193 C N -0.744 118.646 119.300 0.149 0.000 2.522 193 C HA -0.047 4.413 4.460 -0.000 0.000 0.271 193 C C 2.473 177.498 174.990 0.059 0.000 1.425 193 C CA 0.021 59.094 59.018 0.091 0.000 1.751 193 C CB -1.217 26.564 27.740 0.068 0.000 1.775 193 C HN 0.444 nan 8.230 nan 0.000 0.557 194 R N 1.058 121.589 120.500 0.051 0.000 2.249 194 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 194 R C 0.541 176.863 176.300 0.037 0.000 1.121 194 R CA 1.200 57.320 56.100 0.033 0.000 0.997 194 R CB -0.205 30.109 30.300 0.024 0.000 0.867 194 R HN 0.686 nan 8.270 nan 0.000 0.465 195 T N -0.671 113.913 114.554 0.050 0.000 2.879 195 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 195 T C -2.392 172.333 174.700 0.042 0.000 0.993 195 T CA -1.850 60.275 62.100 0.043 0.000 0.975 195 T CB 2.617 71.512 68.868 0.045 0.000 0.981 195 T HN -0.120 nan 8.240 nan 0.000 0.439 196 P HA 0.381 nan 4.420 nan 0.000 0.276 196 P C 0.061 177.375 177.300 0.023 0.000 1.261 196 P CA -0.572 62.545 63.100 0.029 0.000 0.800 196 P CB 0.519 32.233 31.700 0.024 0.000 1.066 197 C N -0.425 118.888 119.300 0.021 0.000 2.605 197 C HA 0.696 5.156 4.460 -0.000 0.000 0.404 197 C C 0.780 175.779 174.990 0.014 0.000 1.284 197 C CA -0.357 58.670 59.018 0.015 0.000 2.199 197 C CB -0.411 27.339 27.740 0.016 0.000 2.647 197 C HN 0.694 nan 8.230 nan 0.000 0.604 198 T N 0.250 114.809 114.554 0.010 0.000 2.908 198 T HA 0.813 5.163 4.350 -0.000 0.000 0.290 198 T C -0.317 174.387 174.700 0.006 0.000 1.034 198 T CA -0.324 61.781 62.100 0.008 0.000 1.010 198 T CB 1.307 70.180 68.868 0.007 0.000 1.068 198 T HN 1.978 nan 8.240 nan 0.000 0.481 199 V N -1.986 117.932 119.914 0.005 0.000 3.181 199 V HA 0.943 5.063 4.120 -0.000 0.000 0.308 199 V C -0.945 175.151 176.094 0.002 0.000 1.214 199 V CA -1.001 61.300 62.300 0.003 0.000 1.053 199 V CB 1.932 33.758 31.823 0.006 0.000 1.069 199 V HN 1.043 nan 8.190 nan 0.000 0.441 200 S N 0.499 116.199 115.700 0.000 0.000 2.571 200 S HA 0.373 4.843 4.470 -0.000 0.000 0.238 200 S C -0.665 173.937 174.600 0.004 0.000 1.153 200 S CA -0.381 57.820 58.200 0.002 0.000 1.141 200 S CB 0.810 64.012 63.200 0.003 0.000 1.133 200 S HN 0.952 nan 8.310 nan 0.000 0.464 201 c N 3.837 122.439 118.600 0.003 0.000 2.203 201 c HA 0.333 4.903 4.570 -0.000 0.000 0.413 201 c C 0.836 174.924 174.090 -0.002 0.000 1.054 201 c CA -1.528 54.804 56.329 0.005 0.000 1.496 201 c CB -1.910 40.599 42.510 -0.001 0.000 1.573 201 c HN 0.702 nan 8.230 nan 0.000 0.498 202 N N 1.916 120.622 118.700 0.010 0.000 2.356 202 N HA 0.086 4.826 4.740 -0.000 0.000 0.252 202 N C -0.099 175.390 175.510 -0.035 0.000 1.241 202 N CA 0.603 53.649 53.050 -0.006 0.000 0.861 202 N CB 0.846 39.337 38.487 0.007 0.000 1.075 202 N HN 0.570 nan 8.380 nan 0.000 0.461 203 I N 3.206 123.744 120.570 -0.054 0.000 2.395 203 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 203 I C -1.737 174.309 176.117 -0.119 0.000 1.023 203 I CA -1.714 59.532 61.300 -0.089 0.000 1.350 203 I CB 0.544 38.505 38.000 -0.066 0.000 1.409 203 I HN 0.209 nan 8.210 nan 0.000 0.507 204 P HA 0.097 nan 4.420 nan 0.000 0.271 204 P C 0.939 178.174 177.300 -0.109 0.000 1.216 204 P CA -0.382 62.591 63.100 -0.211 0.000 0.771 204 P CB 0.946 32.392 31.700 -0.424 0.000 0.864 205 V N 3.094 122.962 119.914 -0.076 0.000 2.231 205 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 205 V C 1.525 177.611 176.094 -0.013 0.000 1.058 205 V CA 1.601 63.877 62.300 -0.041 0.000 1.022 205 V CB -0.561 31.240 31.823 -0.036 0.000 0.640 205 V HN 0.475 nan 8.190 nan 0.000 0.445 206 V N 0.544 120.468 119.914 0.016 0.000 2.814 206 V HA 0.307 4.427 4.120 -0.000 0.000 0.307 206 V C 0.109 176.254 176.094 0.086 0.000 1.089 206 V CA 1.280 63.613 62.300 0.054 0.000 1.212 206 V CB 1.162 33.041 31.823 0.094 0.000 0.912 206 V HN 0.643 nan 8.190 nan 0.000 0.497 207 S N 3.556 119.279 115.700 0.038 0.000 2.552 207 S HA 0.844 5.314 4.470 -0.000 0.000 0.272 207 S C -0.431 174.155 174.600 -0.025 0.000 1.150 207 S CA 0.105 58.316 58.200 0.019 0.000 0.849 207 S CB 1.432 64.629 63.200 -0.005 0.000 1.113 207 S HN 1.544 nan 8.310 nan 0.000 0.458 208 G N 1.777 110.547 108.800 -0.049 0.000 2.896 208 G HA2 0.407 4.366 3.960 -0.000 0.000 0.247 208 G HA3 0.407 4.366 3.960 -0.000 0.000 0.247 208 G C -0.395 174.456 174.900 -0.081 0.000 1.187 208 G CA -0.511 44.550 45.100 -0.064 0.000 0.837 208 G HN 0.625 nan 8.290 nan 0.000 0.559 209 K N 0.044 120.397 120.400 -0.077 0.000 2.262 209 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 209 K C -0.232 176.318 176.600 -0.084 0.000 1.049 209 K CA 1.172 57.412 56.287 -0.079 0.000 0.979 209 K CB 0.282 32.748 32.500 -0.056 0.000 0.773 209 K HN 0.559 nan 8.250 nan 0.000 0.474 210 E N -2.610 117.544 120.200 -0.076 0.000 2.389 210 E HA 0.098 4.448 4.350 -0.000 0.000 0.281 210 E C 0.185 176.738 176.600 -0.078 0.000 1.111 210 E CA -0.679 55.687 56.400 -0.056 0.000 0.869 210 E CB -0.348 29.344 29.700 -0.013 0.000 1.259 210 E HN -0.119 nan 8.360 nan 0.000 0.434 211 c N 0.256 118.815 118.600 -0.069 0.000 2.397 211 c HA -0.277 4.293 4.570 -0.000 0.000 0.274 211 c C 2.221 176.209 174.090 -0.170 0.000 1.147 211 c CA 2.027 58.275 56.329 -0.135 0.000 1.847 211 c CB -1.087 41.392 42.510 -0.051 0.000 2.170 211 c HN 0.949 nan 8.230 nan 0.000 0.470 212 E N 1.326 121.444 120.200 -0.138 0.000 1.996 212 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 212 E C 1.966 178.482 176.600 -0.140 0.000 1.002 212 E CA 2.045 58.350 56.400 -0.158 0.000 0.840 212 E CB -0.726 28.891 29.700 -0.139 0.000 0.786 212 E HN 0.619 nan 8.360 nan 0.000 0.469 213 E N -0.102 120.032 120.200 -0.112 0.000 2.200 213 E HA -0.287 4.063 4.350 -0.000 0.000 0.211 213 E C 2.147 178.681 176.600 -0.109 0.000 1.048 213 E CA 2.247 58.589 56.400 -0.096 0.000 0.851 213 E CB -0.391 29.261 29.700 -0.080 0.000 0.747 213 E HN 0.491 nan 8.360 nan 0.000 0.462 214 I N 0.520 121.005 120.570 -0.141 0.000 2.099 214 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 214 I C 2.700 178.703 176.117 -0.190 0.000 1.066 214 I CA 1.363 62.556 61.300 -0.180 0.000 1.324 214 I CB -0.357 37.463 38.000 -0.299 0.000 1.037 214 I HN 0.297 nan 8.210 nan 0.000 0.401 215 I N 0.611 121.050 120.570 -0.218 0.000 2.530 215 I HA -0.291 3.879 4.170 -0.000 0.000 0.257 215 I C 2.570 178.619 176.117 -0.113 0.000 1.179 215 I CA 1.375 62.572 61.300 -0.172 0.000 1.440 215 I CB -0.162 37.741 38.000 -0.161 0.000 1.087 215 I HN 0.162 nan 8.210 nan 0.000 0.440 216 R N 0.344 120.779 120.500 -0.109 0.000 2.153 216 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 216 R C 1.714 177.974 176.300 -0.066 0.000 1.072 216 R CA 0.699 56.750 56.100 -0.081 0.000 0.990 216 R CB 0.053 30.305 30.300 -0.081 0.000 0.889 216 R HN 0.269 nan 8.270 nan 0.000 0.452 217 K N -0.774 119.584 120.400 -0.070 0.000 2.458 217 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 217 K C 0.551 177.128 176.600 -0.039 0.000 1.024 217 K CA 0.556 56.813 56.287 -0.050 0.000 1.108 217 K CB 1.020 33.492 32.500 -0.047 0.000 0.846 217 K HN 0.371 nan 8.250 nan 0.000 0.518 218 G N 0.578 109.351 108.800 -0.045 0.000 2.253 218 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.209 218 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.209 218 G C 0.377 175.267 174.900 -0.016 0.000 0.997 218 G CA -0.376 44.707 45.100 -0.028 0.000 0.640 218 G HN 0.399 nan 8.290 nan 0.000 0.496 219 G N 1.186 109.971 108.800 -0.025 0.000 2.389 219 G HA2 0.491 4.451 3.960 -0.000 0.000 0.287 219 G HA3 0.491 4.451 3.960 -0.000 0.000 0.287 219 G C 0.679 175.559 174.900 -0.032 0.000 1.126 219 G CA 0.639 45.752 45.100 0.022 0.000 1.073 219 G HN 0.786 nan 8.290 nan 0.000 0.429 220 E N 1.046 121.262 120.200 0.027 0.000 2.501 220 E HA 0.055 4.405 4.350 -0.000 0.000 0.201 220 E C 0.397 177.030 176.600 0.055 0.000 1.016 220 E CA -0.267 56.143 56.400 0.016 0.000 0.920 220 E CB 0.255 29.961 29.700 0.009 0.000 1.023 220 E HN 0.411 nan 8.360 nan 0.000 0.474 221 T N -1.027 113.596 114.554 0.114 0.000 2.888 221 T HA 0.425 4.774 4.350 -0.000 0.000 0.284 221 T C 0.017 174.827 174.700 0.184 0.000 1.017 221 T CA -0.863 61.319 62.100 0.137 0.000 1.022 221 T CB 1.840 70.783 68.868 0.124 0.000 1.013 221 T HN -0.112 nan 8.240 nan 0.000 0.465 222 S N 2.770 118.564 115.700 0.157 0.000 2.422 222 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 222 S C 0.193 174.818 174.600 0.041 0.000 1.163 222 S CA -0.626 57.651 58.200 0.128 0.000 1.054 222 S CB -0.320 63.021 63.200 0.234 0.000 0.967 222 S HN 0.899 nan 8.310 nan 0.000 0.499 223 E N 2.320 122.399 120.200 -0.202 0.000 2.090 223 E HA 0.381 4.731 4.350 -0.000 0.000 0.221 223 E C -1.148 175.142 176.600 -0.516 0.000 1.323 223 E CA -1.026 55.186 56.400 -0.313 0.000 0.934 223 E CB 0.565 30.276 29.700 0.019 0.000 1.828 223 E HN 0.346 nan 8.360 nan 0.000 0.519 224 M N 1.693 121.133 119.600 -0.267 0.000 2.113 224 M HA 0.395 4.875 4.480 -0.000 0.000 0.352 224 M C -1.855 174.298 176.300 -0.245 0.000 1.170 224 M CA -0.305 54.907 55.300 -0.146 0.000 1.053 224 M CB 0.088 32.669 32.600 -0.031 0.000 1.601 224 M HN 0.613 nan 8.290 nan 0.000 0.459 225 Y N 3.615 123.859 120.300 -0.095 0.000 2.631 225 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 225 Y C -0.595 175.269 175.900 -0.061 0.000 1.118 225 Y CA -0.990 57.066 58.100 -0.074 0.000 1.206 225 Y CB 1.157 39.568 38.460 -0.080 0.000 1.337 225 Y HN 0.576 nan 8.280 nan 0.000 0.515 226 L N 3.650 124.929 121.223 0.092 0.000 2.342 226 L HA 0.575 4.914 4.340 -0.000 0.000 0.276 226 L C -0.708 176.127 176.870 -0.059 0.000 0.997 226 L CA -0.852 53.983 54.840 -0.008 0.000 0.838 226 L CB 0.254 42.294 42.059 -0.032 0.000 1.224 226 L HN 0.560 nan 8.230 nan 0.000 0.416 227 I N 1.430 121.893 120.570 -0.178 0.000 3.100 227 I HA 0.699 4.869 4.170 -0.000 0.000 0.312 227 I C -0.717 175.156 176.117 -0.408 0.000 1.063 227 I CA -0.798 60.349 61.300 -0.255 0.000 1.031 227 I CB 1.989 39.840 38.000 -0.249 0.000 1.243 227 I HN 0.769 nan 8.210 nan 0.000 0.483 228 Q N 2.517 122.132 119.800 -0.308 0.000 3.660 228 Q HA 0.304 4.644 4.340 -0.000 0.000 0.194 228 Q C -2.496 173.410 176.000 -0.157 0.000 0.872 228 Q CA -1.335 54.313 55.803 -0.259 0.000 0.756 228 Q CB 1.603 30.250 28.738 -0.153 0.000 1.443 228 Q HN 0.529 nan 8.270 nan 0.000 0.460 229 P HA -0.143 nan 4.420 nan 0.000 0.213 229 P C 0.050 177.334 177.300 -0.027 0.000 1.170 229 P CA 1.153 64.222 63.100 -0.052 0.000 0.898 229 P CB 0.259 31.966 31.700 0.011 0.000 0.787 230 D N -1.215 119.183 120.400 -0.004 0.000 2.256 230 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 230 D C 1.148 177.447 176.300 -0.002 0.000 1.062 230 D CA -0.504 53.498 54.000 0.004 0.000 0.832 230 D CB 1.270 42.085 40.800 0.025 0.000 1.135 230 D HN -0.225 nan 8.370 nan 0.000 0.484 231 S N 1.966 117.662 115.700 -0.008 0.000 2.469 231 S HA -0.122 4.347 4.470 -0.000 0.000 0.238 231 S C 1.530 176.131 174.600 0.002 0.000 0.998 231 S CA 1.253 59.447 58.200 -0.009 0.000 0.957 231 S CB -0.064 63.130 63.200 -0.011 0.000 0.764 231 S HN 0.471 nan 8.310 nan 0.000 0.514 232 S N -0.018 115.688 115.700 0.010 0.000 2.474 232 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 232 S C 0.406 175.021 174.600 0.025 0.000 0.997 232 S CA 0.516 58.725 58.200 0.017 0.000 0.949 232 S CB 0.108 63.320 63.200 0.020 0.000 0.766 232 S HN 0.443 nan 8.310 nan 0.000 0.517 233 V N 2.205 122.138 119.914 0.032 0.000 2.769 233 V HA 0.466 4.586 4.120 -0.000 0.000 0.312 233 V C -0.853 175.264 176.094 0.039 0.000 1.061 233 V CA -1.464 60.866 62.300 0.050 0.000 0.931 233 V CB 1.960 33.836 31.823 0.089 0.000 1.010 233 V HN 0.347 nan 8.190 nan 0.000 0.433 234 K N 5.568 125.995 120.400 0.045 0.000 2.237 234 K HA 0.537 4.857 4.320 -0.000 0.000 0.270 234 K C -2.660 173.952 176.600 0.021 0.000 1.015 234 K CA -1.348 54.954 56.287 0.024 0.000 0.949 234 K CB 0.395 32.911 32.500 0.025 0.000 0.976 234 K HN 0.425 nan 8.250 nan 0.000 0.472 235 P HA -0.101 nan 4.420 nan 0.000 0.263 235 P C -1.377 175.882 177.300 -0.068 0.000 1.175 235 P CA 0.354 63.364 63.100 -0.150 0.000 0.761 235 P CB -0.032 31.596 31.700 -0.120 0.000 0.794 236 Y N 0.093 120.382 120.300 -0.018 0.000 2.562 236 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 236 Y C 0.227 176.109 175.900 -0.031 0.000 1.025 236 Y CA -1.771 56.312 58.100 -0.030 0.000 1.082 236 Y CB 1.187 39.624 38.460 -0.039 0.000 1.264 236 Y HN 0.148 nan 8.280 nan 0.000 0.478 237 R N 1.187 121.799 120.500 0.188 0.000 2.459 237 R HA 0.737 5.077 4.340 -0.000 0.000 0.281 237 R C -1.251 175.134 176.300 0.141 0.000 1.050 237 R CA -0.941 55.215 56.100 0.093 0.000 1.055 237 R CB 1.733 32.041 30.300 0.014 0.000 1.045 237 R HN 0.657 nan 8.270 nan 0.000 0.495 238 V N 2.167 122.149 119.914 0.112 0.000 3.204 238 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 238 V C -1.865 174.351 176.094 0.203 0.000 1.328 238 V CA -0.850 61.537 62.300 0.145 0.000 1.035 238 V CB 2.279 34.266 31.823 0.273 0.000 1.095 238 V HN 0.727 nan 8.190 nan 0.000 0.442 239 Y N 3.414 123.826 120.300 0.187 0.000 2.320 239 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 239 Y C -0.001 176.045 175.900 0.244 0.000 1.055 239 Y CA -0.072 58.170 58.100 0.237 0.000 1.143 239 Y CB 1.206 39.838 38.460 0.287 0.000 1.193 239 Y HN 0.735 nan 8.280 nan 0.000 0.477 240 c N 5.393 123.985 118.600 -0.013 0.000 2.303 240 c HA 0.238 4.808 4.570 -0.000 0.000 0.326 240 c C -0.491 173.681 174.090 0.137 0.000 1.285 240 c CA -0.852 55.522 56.329 0.075 0.000 1.675 240 c CB 0.422 42.837 42.510 -0.159 0.000 2.289 240 c HN 0.757 nan 8.230 nan 0.000 0.512 241 D N 3.497 124.093 120.400 0.327 0.000 2.428 241 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 241 D C 0.463 176.918 176.300 0.258 0.000 1.123 241 D CA -0.236 53.980 54.000 0.359 0.000 0.869 241 D CB 0.643 41.665 40.800 0.370 0.000 1.032 241 D HN 0.333 nan 8.370 nan 0.000 0.506 242 M N 2.502 122.195 119.600 0.155 0.000 2.475 242 M HA 0.218 4.698 4.480 -0.000 0.000 0.261 242 M C 0.385 176.749 176.300 0.106 0.000 1.177 242 M CA 0.080 55.430 55.300 0.083 0.000 0.979 242 M CB -0.656 31.947 32.600 0.005 0.000 1.482 242 M HN 0.391 nan 8.290 nan 0.000 0.484 243 N N -0.322 118.469 118.700 0.152 0.000 2.672 243 N HA 0.059 4.799 4.740 -0.000 0.000 0.229 243 N C -0.014 175.578 175.510 0.137 0.000 1.043 243 N CA 0.115 53.238 53.050 0.122 0.000 0.932 243 N CB 0.553 39.105 38.487 0.107 0.000 1.500 243 N HN 0.088 nan 8.380 nan 0.000 0.445 244 T N 2.695 117.346 114.554 0.162 0.000 2.817 244 T HA 0.010 4.360 4.350 -0.000 0.000 0.295 244 T C -0.306 174.556 174.700 0.270 0.000 0.958 244 T CA 0.412 62.592 62.100 0.134 0.000 1.157 244 T CB 0.426 69.307 68.868 0.022 0.000 0.898 244 T HN 0.178 nan 8.240 nan 0.000 0.536 245 E N 3.306 123.631 120.200 0.208 0.000 2.252 245 E HA -0.255 4.095 4.350 -0.000 0.000 0.218 245 E C -0.012 176.768 176.600 0.300 0.000 1.253 245 E CA 0.187 56.758 56.400 0.286 0.000 0.705 245 E CB -1.576 28.375 29.700 0.418 0.000 1.172 245 E HN 0.890 nan 8.360 nan 0.000 0.369 246 N N -1.850 116.946 118.700 0.160 0.000 2.754 246 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 246 N C 0.809 176.322 175.510 0.004 0.000 1.093 246 N CA 1.592 54.682 53.050 0.067 0.000 0.699 246 N CB -1.733 36.769 38.487 0.025 0.000 1.016 246 N HN 0.828 nan 8.380 nan 0.000 0.552 247 G N -0.469 108.384 108.800 0.088 0.000 2.561 247 G HA2 0.110 4.070 3.960 -0.000 0.000 0.528 247 G HA3 0.110 4.070 3.960 -0.000 0.000 0.528 247 G C 1.082 175.822 174.900 -0.267 0.000 1.334 247 G CA 1.532 46.647 45.100 0.025 0.000 0.911 247 G HN 1.565 nan 8.290 nan 0.000 0.538 248 G N -3.024 105.654 108.800 -0.203 0.000 2.176 248 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 248 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 248 G C 0.473 175.215 174.900 -0.263 0.000 0.979 248 G CA 0.814 45.743 45.100 -0.286 0.000 0.641 248 G HN 1.267 nan 8.290 nan 0.000 0.530 249 W N 1.635 122.943 121.300 0.013 0.000 2.368 249 W HA 0.513 5.173 4.660 -0.000 0.000 0.316 249 W C 0.479 177.039 176.519 0.068 0.000 1.375 249 W CA -0.128 57.243 57.345 0.043 0.000 1.261 249 W CB 0.792 30.282 29.460 0.050 0.000 1.298 249 W HN 0.015 nan 8.180 nan 0.000 0.539 250 T N 3.821 118.598 114.554 0.372 0.000 2.738 250 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 250 T C 0.071 174.942 174.700 0.286 0.000 0.962 250 T CA -0.711 61.555 62.100 0.277 0.000 0.972 250 T CB 0.450 69.440 68.868 0.204 0.000 0.928 250 T HN 0.040 nan 8.240 nan 0.000 0.474 251 V N 5.033 125.127 119.914 0.300 0.000 2.572 251 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 251 V C 0.794 176.954 176.094 0.109 0.000 1.039 251 V CA 0.041 62.454 62.300 0.188 0.000 1.055 251 V CB 0.593 32.540 31.823 0.207 0.000 0.969 251 V HN 0.775 nan 8.190 nan 0.000 0.482 252 I N 1.836 122.373 120.570 -0.056 0.000 3.616 252 I HA 0.204 4.374 4.170 -0.000 0.000 0.296 252 I C 0.687 176.563 176.117 -0.400 0.000 1.226 252 I CA 0.942 62.123 61.300 -0.199 0.000 1.394 252 I CB 0.161 38.071 38.000 -0.150 0.000 1.171 252 I HN 0.656 nan 8.210 nan 0.000 0.442 253 Q N 1.195 120.840 119.800 -0.257 0.000 2.340 253 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 253 Q C -1.864 174.035 176.000 -0.169 0.000 1.048 253 Q CA -0.441 55.309 55.803 -0.088 0.000 0.832 253 Q CB 2.439 31.431 28.738 0.424 0.000 1.373 253 Q HN 0.187 nan 8.270 nan 0.000 0.409 254 N N 2.023 120.615 118.700 -0.180 0.000 2.455 254 N HA 0.432 5.172 4.740 -0.000 0.000 0.285 254 N C -1.916 173.517 175.510 -0.128 0.000 1.080 254 N CA -0.350 52.590 53.050 -0.183 0.000 0.932 254 N CB 1.280 39.602 38.487 -0.274 0.000 1.610 254 N HN 0.442 nan 8.380 nan 0.000 0.493 255 R N 2.336 122.718 120.500 -0.197 0.000 2.513 255 R HA 0.347 4.687 4.340 -0.000 0.000 0.301 255 R C -0.218 175.899 176.300 -0.305 0.000 0.968 255 R CA -0.321 55.594 56.100 -0.308 0.000 0.872 255 R CB 1.516 31.593 30.300 -0.371 0.000 1.177 255 R HN 0.904 nan 8.270 nan 0.000 0.444 256 Q N -0.322 119.248 119.800 -0.383 0.000 1.977 256 Q HA 0.158 4.497 4.340 -0.000 0.000 0.214 256 Q C -0.771 175.023 176.000 -0.344 0.000 0.740 256 Q CA -0.179 55.439 55.803 -0.308 0.000 0.893 256 Q CB 0.930 29.542 28.738 -0.210 0.000 1.203 256 Q HN 0.542 nan 8.270 nan 0.000 0.436 257 D N -0.991 119.055 120.400 -0.589 0.000 2.851 257 D HA 0.295 4.934 4.640 -0.000 0.000 0.339 257 D C 0.368 176.249 176.300 -0.698 0.000 1.347 257 D CA -0.185 53.596 54.000 -0.365 0.000 0.888 257 D CB -0.020 40.757 40.800 -0.039 0.000 1.431 257 D HN -0.054 nan 8.370 nan 0.000 0.509 258 G N -0.970 107.842 108.800 0.019 0.000 2.880 258 G HA2 0.010 3.970 3.960 -0.000 0.000 0.209 258 G HA3 0.010 3.970 3.960 -0.000 0.000 0.209 258 G C 1.185 176.121 174.900 0.059 0.000 1.157 258 G CA 0.703 45.867 45.100 0.108 0.000 0.779 258 G HN 0.654 nan 8.290 nan 0.000 0.539 259 S N -0.498 115.226 115.700 0.039 0.000 2.443 259 S HA -0.151 4.319 4.470 -0.000 0.000 0.246 259 S C 0.709 175.368 174.600 0.097 0.000 1.058 259 S CA 1.292 59.531 58.200 0.066 0.000 1.028 259 S CB -0.399 62.829 63.200 0.047 0.000 0.821 259 S HN 0.149 nan 8.310 nan 0.000 0.484 260 V N 1.573 121.573 119.914 0.142 0.000 2.638 260 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 260 V C -0.719 175.552 176.094 0.295 0.000 1.052 260 V CA -1.042 61.389 62.300 0.218 0.000 0.885 260 V CB 1.812 33.826 31.823 0.318 0.000 0.999 260 V HN 0.261 nan 8.190 nan 0.000 0.424 261 D N 2.159 122.641 120.400 0.137 0.000 2.383 261 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 261 D C 0.106 176.446 176.300 0.066 0.000 1.166 261 D CA 0.317 54.382 54.000 0.108 0.000 0.879 261 D CB 0.854 41.645 40.800 -0.014 0.000 1.164 261 D HN 0.344 nan 8.370 nan 0.000 0.462 262 F N 1.393 121.339 119.950 -0.006 0.000 2.717 262 F HA 0.302 4.829 4.527 0.000 0.000 0.297 262 F C 2.001 177.837 175.800 0.060 0.000 1.113 262 F CA -0.081 57.952 58.000 0.055 0.000 1.319 262 F CB 0.413 39.518 39.000 0.175 0.000 1.097 262 F HN 0.493 nan 8.300 nan 0.000 0.595 263 G N 2.003 110.938 108.800 0.224 0.000 3.008 263 G HA2 0.315 4.275 3.960 -0.000 0.000 0.272 263 G HA3 0.315 4.275 3.960 -0.000 0.000 0.272 263 G C 0.279 175.296 174.900 0.196 0.000 0.764 263 G CA -0.234 45.029 45.100 0.271 0.000 2.029 263 G HN 0.116 nan 8.290 nan 0.000 0.587 264 R N 0.296 120.811 120.500 0.025 0.000 2.923 264 R HA 0.488 4.828 4.340 -0.000 0.000 0.252 264 R C 0.176 176.323 176.300 -0.256 0.000 1.130 264 R CA -0.892 55.087 56.100 -0.201 0.000 1.043 264 R CB 1.720 31.629 30.300 -0.653 0.000 1.205 264 R HN 0.234 nan 8.270 nan 0.000 0.495 265 K N 0.305 120.517 120.400 -0.313 0.000 2.117 265 K HA 0.017 4.337 4.320 -0.000 0.000 0.240 265 K C 0.758 177.415 176.600 0.095 0.000 1.031 265 K CA -0.484 55.640 56.287 -0.272 0.000 0.909 265 K CB 0.536 32.933 32.500 -0.173 0.000 1.097 265 K HN 0.506 nan 8.250 nan 0.000 0.492 266 W N 1.975 123.275 121.300 0.001 0.000 2.315 266 W HA -0.307 4.353 4.660 -0.000 0.000 0.323 266 W C 1.441 178.056 176.519 0.161 0.000 1.233 266 W CA 2.525 59.947 57.345 0.129 0.000 1.267 266 W CB -0.384 29.137 29.460 0.102 0.000 1.160 266 W HN 0.819 nan 8.180 nan 0.000 0.474 267 D N -0.519 120.082 120.400 0.335 0.000 2.106 267 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 267 D C -0.654 175.699 176.300 0.087 0.000 0.997 267 D CA 2.576 56.702 54.000 0.210 0.000 0.834 267 D CB -1.278 39.634 40.800 0.185 0.000 0.956 267 D HN -0.001 nan 8.370 nan 0.000 0.448 268 P HA -0.178 nan 4.420 nan 0.000 0.215 268 P C 0.969 178.363 177.300 0.156 0.000 1.163 268 P CA 1.362 64.506 63.100 0.073 0.000 0.894 268 P CB -0.201 31.455 31.700 -0.074 0.000 0.791 269 Y N -0.005 120.324 120.300 0.048 0.000 2.256 269 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 269 Y C 2.491 178.265 175.900 -0.211 0.000 1.155 269 Y CA 1.553 59.616 58.100 -0.062 0.000 1.203 269 Y CB -0.596 37.691 38.460 -0.288 0.000 0.980 269 Y HN -0.068 nan 8.280 nan 0.000 0.530 270 K N -0.306 119.997 120.400 -0.162 0.000 2.103 270 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 270 K C 1.586 178.129 176.600 -0.096 0.000 1.052 270 K CA 1.316 57.475 56.287 -0.212 0.000 0.945 270 K CB 0.101 32.563 32.500 -0.064 0.000 0.722 270 K HN 0.234 nan 8.250 nan 0.000 0.443 271 Q N -0.095 119.689 119.800 -0.026 0.000 2.376 271 Q HA 0.158 4.498 4.340 -0.000 0.000 0.206 271 Q C 0.618 176.579 176.000 -0.064 0.000 0.921 271 Q CA 0.854 56.640 55.803 -0.028 0.000 0.911 271 Q CB 1.022 29.770 28.738 0.016 0.000 1.032 271 Q HN 0.485 nan 8.270 nan 0.000 0.510 272 G N 1.595 110.376 108.800 -0.030 0.000 2.663 272 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 272 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 272 G C -0.760 174.125 174.900 -0.024 0.000 1.246 272 G CA -0.421 44.612 45.100 -0.111 0.000 0.795 272 G HN 0.246 nan 8.290 nan 0.000 0.627 273 F N -1.663 118.257 119.950 -0.051 0.000 2.807 273 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 273 F C 0.541 176.310 175.800 -0.051 0.000 1.162 273 F CA -0.039 57.900 58.000 -0.101 0.000 0.910 273 F CB 0.952 39.828 39.000 -0.207 0.000 1.314 273 F HN 2.582 nan 8.300 nan 0.000 0.454 274 G N 1.237 110.200 108.800 0.271 0.000 2.483 274 G HA2 0.084 4.044 3.960 -0.000 0.000 0.521 274 G HA3 0.084 4.044 3.960 -0.000 0.000 0.521 274 G C -2.208 172.766 174.900 0.124 0.000 1.278 274 G CA -0.952 44.282 45.100 0.224 0.000 0.965 274 G HN 0.957 nan 8.290 nan 0.000 0.504 275 N N 0.494 119.277 118.700 0.140 0.000 2.469 275 N HA 0.397 5.136 4.740 -0.000 0.000 0.253 275 N C 1.612 177.152 175.510 0.051 0.000 0.970 275 N CA -0.074 53.016 53.050 0.067 0.000 0.940 275 N CB 1.867 40.399 38.487 0.075 0.000 1.128 275 N HN 0.418 nan 8.380 nan 0.000 0.503 276 V N 1.268 121.089 119.914 -0.155 0.000 2.255 276 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 276 V C 1.044 177.159 176.094 0.036 0.000 1.051 276 V CA 1.708 63.788 62.300 -0.367 0.000 1.018 276 V CB -0.446 31.151 31.823 -0.376 0.000 0.641 276 V HN 0.790 nan 8.190 nan 0.000 0.445 277 A N -0.993 121.868 122.820 0.069 0.000 2.594 277 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 277 A C -0.349 177.282 177.584 0.079 0.000 1.071 277 A CA 0.218 52.344 52.037 0.149 0.000 0.685 277 A CB 1.685 20.840 19.000 0.258 0.000 1.285 277 A HN 0.297 nan 8.150 nan 0.000 0.405 278 T N -0.470 114.126 114.554 0.070 0.000 2.950 278 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 278 T C -0.175 174.528 174.700 0.005 0.000 1.035 278 T CA -0.658 61.459 62.100 0.029 0.000 1.028 278 T CB 0.740 69.620 68.868 0.021 0.000 1.109 278 T HN 0.558 nan 8.240 nan 0.000 0.514 279 N N 1.756 120.443 118.700 -0.022 0.000 2.483 279 N HA 0.259 4.999 4.740 -0.000 0.000 0.264 279 N C -0.158 175.294 175.510 -0.096 0.000 1.197 279 N CA 0.136 53.145 53.050 -0.069 0.000 0.927 279 N CB 0.477 38.931 38.487 -0.055 0.000 1.065 279 N HN 0.627 nan 8.380 nan 0.000 0.461 280 T N 1.894 116.334 114.554 -0.189 0.000 2.930 280 T HA -0.013 4.337 4.350 -0.000 0.000 0.306 280 T C -0.245 174.374 174.700 -0.134 0.000 1.045 280 T CA -0.438 61.552 62.100 -0.184 0.000 1.134 280 T CB 0.031 68.697 68.868 -0.336 0.000 0.961 280 T HN 0.483 nan 8.240 nan 0.000 0.545 281 D N 2.170 122.523 120.400 -0.079 0.000 2.661 281 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 281 D C 1.292 177.560 176.300 -0.054 0.000 1.196 281 D CA 0.829 54.799 54.000 -0.050 0.000 0.881 281 D CB -0.272 40.511 40.800 -0.028 0.000 1.141 281 D HN 0.832 nan 8.370 nan 0.000 0.530 282 G N 2.810 111.584 108.800 -0.044 0.000 4.890 282 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 282 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 282 G C 0.385 175.262 174.900 -0.037 0.000 1.472 282 G CA 0.329 45.411 45.100 -0.030 0.000 0.962 282 G HN 0.660 nan 8.290 nan 0.000 0.671 283 K N 1.827 122.186 120.400 -0.067 0.000 2.544 283 K HA 0.111 4.431 4.320 -0.000 0.000 0.274 283 K C 1.372 177.944 176.600 -0.048 0.000 0.962 283 K CA 0.929 57.178 56.287 -0.064 0.000 0.946 283 K CB -0.108 32.231 32.500 -0.269 0.000 0.905 283 K HN 0.896 nan 8.250 nan 0.000 0.521 284 N N -0.280 118.476 118.700 0.093 0.000 2.270 284 N HA 0.040 4.779 4.740 -0.000 0.000 0.198 284 N C -0.632 174.970 175.510 0.154 0.000 1.117 284 N CA -0.365 52.745 53.050 0.100 0.000 0.845 284 N CB 0.041 38.591 38.487 0.104 0.000 0.980 284 N HN 0.542 nan 8.380 nan 0.000 0.486 285 Y N -2.161 118.119 120.300 -0.032 0.000 2.524 285 Y HA 0.633 5.183 4.550 -0.000 0.000 0.344 285 Y C -0.642 175.241 175.900 -0.029 0.000 1.012 285 Y CA -1.800 56.269 58.100 -0.053 0.000 1.068 285 Y CB 0.820 39.228 38.460 -0.086 0.000 1.249 285 Y HN -0.176 nan 8.280 nan 0.000 0.468 286 c N 3.083 121.688 118.600 0.008 0.000 2.210 286 c HA 0.333 4.903 4.570 -0.000 0.000 0.377 286 c C 1.627 175.734 174.090 0.028 0.000 1.037 286 c CA 0.144 56.461 56.329 -0.020 0.000 1.405 286 c CB -0.993 41.537 42.510 0.032 0.000 1.802 286 c HN 1.164 nan 8.230 nan 0.000 0.495 287 G N 2.198 110.945 108.800 -0.087 0.000 2.880 287 G HA2 0.166 4.126 3.960 -0.000 0.000 0.209 287 G HA3 0.166 4.126 3.960 -0.000 0.000 0.209 287 G C 0.412 175.449 174.900 0.228 0.000 1.157 287 G CA 0.172 45.305 45.100 0.054 0.000 0.779 287 G HN 0.642 nan 8.290 nan 0.000 0.539 288 L N 2.205 123.533 121.223 0.175 0.000 2.295 288 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 288 L C -1.989 174.998 176.870 0.195 0.000 1.035 288 L CA -2.245 52.693 54.840 0.164 0.000 0.806 288 L CB 2.342 44.428 42.059 0.045 0.000 1.214 288 L HN -0.077 nan 8.230 nan 0.000 0.426 289 P HA 0.259 nan 4.420 nan 0.000 0.276 289 P C -0.550 176.715 177.300 -0.058 0.000 1.252 289 P CA -0.201 62.727 63.100 -0.287 0.000 0.802 289 P CB 1.729 32.849 31.700 -0.966 0.000 1.035 290 G N 0.064 108.904 108.800 0.067 0.000 3.042 290 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 290 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 290 G C -1.029 173.963 174.900 0.154 0.000 1.371 290 G CA -0.644 44.514 45.100 0.097 0.000 1.009 290 G HN 0.436 nan 8.290 nan 0.000 0.523 291 E N 0.061 120.350 120.200 0.147 0.000 2.259 291 E HA 0.432 4.782 4.350 -0.000 0.000 0.281 291 E C -1.167 175.634 176.600 0.334 0.000 1.037 291 E CA 0.030 56.548 56.400 0.196 0.000 0.854 291 E CB 1.191 31.015 29.700 0.206 0.000 1.051 291 E HN 0.529 nan 8.360 nan 0.000 0.409 292 Y N 0.387 120.789 120.300 0.169 0.000 2.750 292 Y HA 0.505 5.055 4.550 -0.000 0.000 0.335 292 Y C -2.018 173.868 175.900 -0.023 0.000 1.252 292 Y CA -1.374 56.719 58.100 -0.012 0.000 1.064 292 Y CB 1.346 39.777 38.460 -0.048 0.000 1.321 292 Y HN 0.565 nan 8.280 nan 0.000 0.451 293 W N 4.786 125.849 121.300 -0.396 0.000 2.728 293 W HA 0.496 5.156 4.660 -0.000 0.000 0.324 293 W C -1.976 174.391 176.519 -0.253 0.000 1.012 293 W CA -1.000 56.057 57.345 -0.481 0.000 1.279 293 W CB 1.801 30.693 29.460 -0.946 0.000 1.289 293 W HN 0.834 nan 8.180 nan 0.000 0.418 294 L N 5.958 127.014 121.223 -0.279 0.000 2.540 294 L HA 0.340 4.680 4.340 -0.000 0.000 0.276 294 L C 1.161 177.661 176.870 -0.618 0.000 1.212 294 L CA 1.103 55.772 54.840 -0.285 0.000 0.893 294 L CB 0.317 42.264 42.059 -0.186 0.000 1.138 294 L HN 0.562 nan 8.230 nan 0.000 0.491 295 G N 4.270 112.818 108.800 -0.419 0.000 2.341 295 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.231 295 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.231 295 G C 0.814 175.444 174.900 -0.449 0.000 1.206 295 G CA 0.562 45.453 45.100 -0.349 0.000 0.865 295 G HN 1.009 nan 8.290 nan 0.000 0.515 296 N N 1.158 119.608 118.700 -0.416 0.000 2.018 296 N HA -0.176 4.564 4.740 -0.000 0.000 0.196 296 N C 1.642 176.864 175.510 -0.479 0.000 1.043 296 N CA 1.465 54.108 53.050 -0.677 0.000 0.856 296 N CB -0.043 37.618 38.487 -1.377 0.000 1.042 296 N HN 0.585 nan 8.380 nan 0.000 0.423 297 D N 0.798 121.050 120.400 -0.247 0.000 2.149 297 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 297 D C 1.731 177.986 176.300 -0.076 0.000 1.001 297 D CA 1.287 55.295 54.000 0.012 0.000 0.849 297 D CB -0.119 40.716 40.800 0.058 0.000 0.939 297 D HN 0.363 nan 8.370 nan 0.000 0.449 298 K N 0.215 120.492 120.400 -0.205 0.000 2.057 298 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 298 K C 2.391 178.875 176.600 -0.194 0.000 1.049 298 K CA 0.700 56.833 56.287 -0.257 0.000 0.931 298 K CB -0.056 32.092 32.500 -0.586 0.000 0.714 298 K HN 0.216 nan 8.250 nan 0.000 0.440 299 I N 0.694 121.105 120.570 -0.264 0.000 2.226 299 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 299 I C 2.692 178.723 176.117 -0.143 0.000 1.100 299 I CA 0.848 62.015 61.300 -0.221 0.000 1.374 299 I CB -0.476 37.334 38.000 -0.318 0.000 1.057 299 I HN 0.162 nan 8.210 nan 0.000 0.413 300 S N 0.666 116.313 115.700 -0.088 0.000 2.363 300 S HA -0.298 4.172 4.470 -0.000 0.000 0.218 300 S C 2.172 176.755 174.600 -0.027 0.000 1.035 300 S CA 1.798 59.996 58.200 -0.003 0.000 1.043 300 S CB -0.434 62.858 63.200 0.153 0.000 0.986 300 S HN 0.424 nan 8.310 nan 0.000 0.423 301 Q N 0.612 120.414 119.800 0.003 0.000 2.173 301 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 301 Q C 2.241 178.243 176.000 0.004 0.000 0.989 301 Q CA 1.684 57.496 55.803 0.014 0.000 0.872 301 Q CB -0.655 28.106 28.738 0.039 0.000 0.909 301 Q HN 0.667 nan 8.270 nan 0.000 0.420 302 L N 0.322 121.542 121.223 -0.005 0.000 2.083 302 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 302 L C 2.567 179.418 176.870 -0.032 0.000 1.083 302 L CA 1.952 56.797 54.840 0.007 0.000 0.752 302 L CB -0.766 41.305 42.059 0.020 0.000 0.899 302 L HN 0.427 nan 8.230 nan 0.000 0.433 303 T N -3.804 110.691 114.554 -0.098 0.000 2.939 303 T HA -0.101 4.248 4.350 -0.000 0.000 0.254 303 T C 1.823 176.473 174.700 -0.083 0.000 1.041 303 T CA 0.093 62.106 62.100 -0.144 0.000 1.142 303 T CB -0.237 68.416 68.868 -0.358 0.000 0.874 303 T HN 0.197 nan 8.240 nan 0.000 0.452 304 R N 0.445 120.908 120.500 -0.061 0.000 2.369 304 R HA 0.247 4.586 4.340 -0.000 0.000 0.200 304 R C 1.938 178.229 176.300 -0.014 0.000 1.046 304 R CA 0.299 56.381 56.100 -0.029 0.000 1.057 304 R CB -0.407 29.887 30.300 -0.011 0.000 0.888 304 R HN 0.511 nan 8.270 nan 0.000 0.474 305 M N -0.967 118.625 119.600 -0.014 0.000 2.155 305 M HA 0.061 4.541 4.480 -0.000 0.000 0.258 305 M C 1.203 177.497 176.300 -0.010 0.000 1.092 305 M CA 1.253 56.549 55.300 -0.007 0.000 1.153 305 M CB 0.131 32.728 32.600 -0.004 0.000 1.316 305 M HN 0.186 nan 8.290 nan 0.000 0.431 306 G N -0.712 108.083 108.800 -0.008 0.000 2.721 306 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 306 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 306 G C -2.811 172.096 174.900 0.012 0.000 1.383 306 G CA -0.752 44.344 45.100 -0.008 0.000 0.788 306 G HN -0.001 nan 8.290 nan 0.000 0.500 307 P HA 0.146 nan 4.420 nan 0.000 0.257 307 P C -0.217 177.174 177.300 0.152 0.000 1.227 307 P CA 0.521 63.664 63.100 0.072 0.000 0.981 307 P CB -0.120 31.589 31.700 0.016 0.000 1.044 308 T N 3.446 118.095 114.554 0.157 0.000 2.837 308 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 308 T C 0.356 175.240 174.700 0.306 0.000 0.984 308 T CA -0.517 61.702 62.100 0.200 0.000 1.049 308 T CB 1.147 70.077 68.868 0.103 0.000 0.947 308 T HN 0.420 nan 8.240 nan 0.000 0.472 309 E N 2.432 122.838 120.200 0.342 0.000 2.202 309 E HA 0.658 5.008 4.350 -0.000 0.000 0.272 309 E C -1.127 175.728 176.600 0.425 0.000 0.951 309 E CA -1.087 55.515 56.400 0.337 0.000 0.813 309 E CB 1.241 31.071 29.700 0.217 0.000 1.151 309 E HN 0.307 nan 8.360 nan 0.000 0.398 310 L N 3.285 124.732 121.223 0.374 0.000 2.342 310 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 310 L C -1.765 175.128 176.870 0.039 0.000 1.008 310 L CA -1.052 53.937 54.840 0.248 0.000 0.818 310 L CB 1.800 43.848 42.059 -0.018 0.000 1.296 310 L HN 0.732 nan 8.230 nan 0.000 0.427 311 L N 5.288 126.399 121.223 -0.187 0.000 2.436 311 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 311 L C -1.736 174.894 176.870 -0.401 0.000 0.974 311 L CA -0.285 54.237 54.840 -0.530 0.000 0.826 311 L CB 1.756 43.171 42.059 -1.073 0.000 1.291 311 L HN 0.568 nan 8.230 nan 0.000 0.406 312 I N 3.871 124.230 120.570 -0.351 0.000 2.418 312 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 312 I C -0.443 175.424 176.117 -0.415 0.000 1.008 312 I CA -0.396 60.723 61.300 -0.301 0.000 1.104 312 I CB 1.929 39.826 38.000 -0.171 0.000 1.264 312 I HN 0.688 nan 8.210 nan 0.000 0.438 313 E N 7.393 127.368 120.200 -0.376 0.000 2.235 313 E HA 0.805 5.155 4.350 -0.000 0.000 0.265 313 E C -0.866 175.536 176.600 -0.330 0.000 0.940 313 E CA -0.953 55.220 56.400 -0.377 0.000 0.819 313 E CB 2.650 32.152 29.700 -0.330 0.000 1.206 313 E HN 0.518 nan 8.360 nan 0.000 0.409 314 M N -0.401 119.002 119.600 -0.328 0.000 2.490 314 M HA 0.516 4.995 4.480 -0.000 0.000 0.286 314 M C -1.604 174.610 176.300 -0.143 0.000 1.185 314 M CA -0.816 54.358 55.300 -0.209 0.000 0.912 314 M CB 2.416 34.909 32.600 -0.178 0.000 1.744 314 M HN 0.410 nan 8.290 nan 0.000 0.494 315 E N 2.120 122.303 120.200 -0.027 0.000 2.256 315 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 315 E C -1.649 175.024 176.600 0.120 0.000 0.877 315 E CA -0.590 55.832 56.400 0.036 0.000 0.757 315 E CB 2.125 31.780 29.700 -0.075 0.000 1.183 315 E HN 0.809 nan 8.360 nan 0.000 0.418 316 D N 1.815 122.402 120.400 0.311 0.000 2.411 316 D HA 0.043 4.682 4.640 -0.000 0.000 0.251 316 D C 0.482 176.869 176.300 0.146 0.000 1.201 316 D CA -0.286 53.912 54.000 0.330 0.000 0.996 316 D CB 0.423 41.411 40.800 0.312 0.000 1.101 316 D HN 0.481 nan 8.370 nan 0.000 0.504 317 W N -0.347 121.039 121.300 0.143 0.000 2.425 317 W HA 0.076 4.736 4.660 -0.000 0.000 0.277 317 W C 1.982 178.532 176.519 0.052 0.000 1.231 317 W CA 0.428 57.791 57.345 0.030 0.000 1.248 317 W CB -0.258 29.185 29.460 -0.029 0.000 1.117 317 W HN 0.370 nan 8.180 nan 0.000 0.568 318 K N -0.978 119.594 120.400 0.286 0.000 2.217 318 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 318 K C 1.761 178.434 176.600 0.121 0.000 1.051 318 K CA 1.223 57.615 56.287 0.176 0.000 0.952 318 K CB -0.176 32.403 32.500 0.132 0.000 0.736 318 K HN 0.276 nan 8.250 nan 0.000 0.453 319 G N 1.094 109.961 108.800 0.113 0.000 2.624 319 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.190 319 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.190 319 G C -0.476 174.470 174.900 0.076 0.000 1.008 319 G CA -0.364 44.777 45.100 0.069 0.000 0.731 319 G HN 0.234 nan 8.290 nan 0.000 0.478 320 D N 1.300 121.776 120.400 0.127 0.000 2.360 320 D HA 0.624 5.264 4.640 -0.000 0.000 0.242 320 D C 0.629 177.013 176.300 0.139 0.000 1.184 320 D CA 0.495 54.578 54.000 0.139 0.000 0.930 320 D CB 0.818 41.736 40.800 0.198 0.000 1.161 320 D HN 0.294 nan 8.370 nan 0.000 0.447 321 K N -0.505 119.901 120.400 0.010 0.000 2.378 321 K HA 0.847 5.167 4.320 -0.000 0.000 0.244 321 K C -1.124 175.245 176.600 -0.385 0.000 1.039 321 K CA -0.970 55.220 56.287 -0.161 0.000 0.863 321 K CB 2.060 34.468 32.500 -0.154 0.000 1.326 321 K HN 0.265 nan 8.250 nan 0.000 0.460 322 V N -3.034 116.543 119.914 -0.563 0.000 3.264 322 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 322 V C -1.356 174.411 176.094 -0.545 0.000 1.429 322 V CA -1.110 60.793 62.300 -0.662 0.000 1.053 322 V CB 1.975 33.082 31.823 -1.192 0.000 1.128 322 V HN 0.644 nan 8.190 nan 0.000 0.452 323 K N 0.443 120.568 120.400 -0.459 0.000 2.349 323 K HA 0.970 5.290 4.320 -0.000 0.000 0.243 323 K C -0.857 175.513 176.600 -0.383 0.000 1.058 323 K CA -0.498 55.542 56.287 -0.411 0.000 0.871 323 K CB 2.414 34.733 32.500 -0.301 0.000 1.337 323 K HN 1.402 nan 8.250 nan 0.000 0.469 324 A N 1.655 124.258 122.820 -0.361 0.000 3.044 324 A HA 0.202 4.522 4.320 -0.000 0.000 0.289 324 A C -1.309 176.063 177.584 -0.354 0.000 1.236 324 A CA -0.604 51.294 52.037 -0.231 0.000 0.871 324 A CB -0.047 18.902 19.000 -0.085 0.000 1.424 324 A HN 0.624 nan 8.150 nan 0.000 0.564 325 H N 0.353 119.137 119.070 -0.477 0.000 2.732 325 H HA 0.265 4.821 4.556 -0.000 0.000 0.351 325 H C -1.124 173.887 175.328 -0.528 0.000 1.090 325 H CA 1.484 57.301 56.048 -0.385 0.000 1.431 325 H CB 0.697 30.259 29.762 -0.334 0.000 1.447 325 H HN 0.552 nan 8.280 nan 0.000 0.582 326 Y N 1.110 121.477 120.300 0.112 0.000 2.535 326 Y HA 0.144 4.694 4.550 -0.000 0.000 0.351 326 Y C 1.484 177.444 175.900 0.100 0.000 1.050 326 Y CA -0.323 57.837 58.100 0.101 0.000 1.168 326 Y CB 1.056 39.543 38.460 0.045 0.000 1.116 326 Y HN 0.900 nan 8.280 nan 0.000 0.654 327 G N 1.155 110.020 108.800 0.108 0.000 2.681 327 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 327 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 327 G C 0.869 175.843 174.900 0.123 0.000 1.100 327 G CA 1.069 46.137 45.100 -0.054 0.000 0.743 327 G HN 0.698 nan 8.290 nan 0.000 0.612 328 G N -1.253 107.679 108.800 0.220 0.000 2.470 328 G HA2 0.547 4.507 3.960 -0.000 0.000 0.320 328 G HA3 0.547 4.507 3.960 -0.000 0.000 0.320 328 G C -1.763 173.334 174.900 0.329 0.000 1.245 328 G CA -0.635 44.618 45.100 0.256 0.000 0.935 328 G HN 0.304 nan 8.290 nan 0.000 0.476 329 F N 1.879 121.882 119.950 0.088 0.000 2.635 329 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 329 F C -0.587 175.216 175.800 0.004 0.000 1.119 329 F CA -0.748 57.262 58.000 0.017 0.000 1.000 329 F CB 1.978 40.998 39.000 0.033 0.000 1.278 329 F HN 0.853 nan 8.300 nan 0.000 0.446 330 T N 2.065 116.423 114.554 -0.326 0.000 2.853 330 T HA 0.786 5.136 4.350 -0.000 0.000 0.311 330 T C -2.202 172.250 174.700 -0.413 0.000 1.307 330 T CA -0.754 61.072 62.100 -0.457 0.000 1.019 330 T CB 1.538 70.321 68.868 -0.141 0.000 1.264 330 T HN 0.786 nan 8.240 nan 0.000 0.497 331 V N 2.749 122.503 119.914 -0.268 0.000 2.559 331 V HA 0.396 4.516 4.120 -0.000 0.000 0.289 331 V C -0.368 175.791 176.094 0.108 0.000 1.036 331 V CA -1.020 61.278 62.300 -0.003 0.000 0.887 331 V CB 1.538 33.417 31.823 0.095 0.000 1.022 331 V HN 0.966 nan 8.190 nan 0.000 0.442 332 Q N 3.261 123.157 119.800 0.160 0.000 2.614 332 Q HA 0.131 4.470 4.340 -0.000 0.000 0.244 332 Q C 0.724 176.823 176.000 0.166 0.000 1.097 332 Q CA 0.184 56.070 55.803 0.138 0.000 0.986 332 Q CB 0.496 29.320 28.738 0.143 0.000 1.308 332 Q HN 0.931 nan 8.270 nan 0.000 0.546 333 N N -0.291 118.448 118.700 0.065 0.000 2.263 333 N HA -0.121 4.619 4.740 -0.000 0.000 0.239 333 N C 0.741 176.027 175.510 -0.373 0.000 1.317 333 N CA 0.027 53.074 53.050 -0.006 0.000 0.909 333 N CB 0.562 39.049 38.487 -0.000 0.000 1.171 333 N HN 0.713 nan 8.380 nan 0.000 0.492 334 E N -0.130 119.728 120.200 -0.570 0.000 2.085 334 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 334 E C 1.827 178.215 176.600 -0.354 0.000 0.994 334 E CA 1.480 57.356 56.400 -0.874 0.000 0.801 334 E CB -0.401 29.156 29.700 -0.238 0.000 0.743 334 E HN 0.697 nan 8.360 nan 0.000 0.453 335 A N 1.110 123.822 122.820 -0.180 0.000 1.986 335 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 335 A C 1.536 179.051 177.584 -0.115 0.000 1.171 335 A CA 1.533 53.504 52.037 -0.110 0.000 0.640 335 A CB -0.338 18.625 19.000 -0.061 0.000 0.811 335 A HN 0.273 nan 8.150 nan 0.000 0.451 336 N N -0.383 118.253 118.700 -0.107 0.000 2.453 336 N HA 0.175 4.915 4.740 -0.000 0.000 0.270 336 N C -0.629 174.882 175.510 0.002 0.000 1.195 336 N CA -0.026 53.003 53.050 -0.035 0.000 0.902 336 N CB 0.551 39.075 38.487 0.062 0.000 1.186 336 N HN 0.265 nan 8.380 nan 0.000 0.510 337 K N 0.175 120.520 120.400 -0.091 0.000 3.078 337 K HA -0.239 4.081 4.320 -0.000 0.000 0.261 337 K C -0.716 176.157 176.600 0.456 0.000 0.947 337 K CA 0.234 56.591 56.287 0.117 0.000 0.702 337 K CB -2.286 30.110 32.500 -0.174 0.000 1.318 337 K HN 0.304 nan 8.250 nan 0.000 0.473 338 Y N -1.639 118.892 120.300 0.385 0.000 3.086 338 Y HA -0.349 4.201 4.550 -0.000 0.000 0.214 338 Y C 0.996 177.260 175.900 0.606 0.000 1.174 338 Y CA 1.326 59.654 58.100 0.380 0.000 1.167 338 Y CB -1.919 36.665 38.460 0.206 0.000 1.285 338 Y HN 0.525 nan 8.280 nan 0.000 0.562 339 Q N 0.863 121.047 119.800 0.639 0.000 2.269 339 Q HA 0.168 4.508 4.340 -0.000 0.000 0.300 339 Q C 0.622 176.763 176.000 0.235 0.000 1.070 339 Q CA -0.005 56.112 55.803 0.524 0.000 0.957 339 Q CB 0.400 29.395 28.738 0.429 0.000 1.131 339 Q HN 0.637 nan 8.270 nan 0.000 0.377 340 I N 2.460 122.998 120.570 -0.053 0.000 3.276 340 I HA 0.281 4.451 4.170 -0.000 0.000 0.306 340 I C -0.498 175.490 176.117 -0.216 0.000 1.060 340 I CA 0.173 61.209 61.300 -0.441 0.000 1.133 340 I CB 1.199 38.392 38.000 -1.346 0.000 1.473 340 I HN 0.703 nan 8.210 nan 0.000 0.649 341 S N 2.926 118.527 115.700 -0.165 0.000 2.605 341 S HA 0.476 4.945 4.470 -0.000 0.000 0.324 341 S C -1.171 173.437 174.600 0.015 0.000 0.978 341 S CA -0.284 57.874 58.200 -0.069 0.000 0.864 341 S CB 0.320 63.505 63.200 -0.024 0.000 1.095 341 S HN 0.803 nan 8.310 nan 0.000 0.460 342 V N 1.891 121.787 119.914 -0.029 0.000 3.103 342 V HA 1.031 5.151 4.120 -0.000 0.000 0.311 342 V C -0.728 175.437 176.094 0.119 0.000 1.322 342 V CA -0.316 61.996 62.300 0.020 0.000 1.063 342 V CB 1.549 33.192 31.823 -0.301 0.000 1.090 342 V HN 1.412 nan 8.190 nan 0.000 0.462 343 N N -1.697 117.163 118.700 0.266 0.000 3.439 343 N HA 0.260 5.000 4.740 -0.000 0.000 0.285 343 N C -0.943 174.747 175.510 0.299 0.000 1.386 343 N CA -0.382 52.832 53.050 0.274 0.000 0.824 343 N CB 0.283 38.870 38.487 0.166 0.000 1.632 343 N HN 0.894 nan 8.380 nan 0.000 0.421 344 K N -1.524 118.989 120.400 0.188 0.000 3.148 344 K HA -0.276 4.043 4.320 -0.000 0.000 0.267 344 K C -1.133 175.489 176.600 0.036 0.000 0.996 344 K CA 0.587 56.930 56.287 0.094 0.000 0.737 344 K CB -1.804 30.719 32.500 0.038 0.000 1.308 344 K HN 0.497 nan 8.250 nan 0.000 0.470 345 Y N 2.041 122.307 120.300 -0.056 0.000 2.783 345 Y HA -0.029 4.520 4.550 -0.000 0.000 0.359 345 Y C 0.431 176.223 175.900 -0.181 0.000 1.220 345 Y CA 0.243 58.198 58.100 -0.241 0.000 1.649 345 Y CB 0.078 38.438 38.460 -0.167 0.000 1.273 345 Y HN 0.077 nan 8.280 nan 0.000 0.506 346 R N 3.439 123.537 120.500 -0.671 0.000 2.549 346 R HA 0.772 5.112 4.340 -0.000 0.000 0.267 346 R C -0.015 175.683 176.300 -1.003 0.000 1.045 346 R CA -0.051 55.671 56.100 -0.631 0.000 1.115 346 R CB 1.171 31.216 30.300 -0.425 0.000 1.121 346 R HN 0.914 nan 8.270 nan 0.000 0.543 347 G N -0.955 107.409 108.800 -0.727 0.000 2.361 347 G HA2 0.017 3.977 3.960 -0.000 0.000 0.305 347 G HA3 0.017 3.977 3.960 -0.000 0.000 0.305 347 G C -0.111 174.627 174.900 -0.269 0.000 1.367 347 G CA -0.143 44.608 45.100 -0.581 0.000 0.951 347 G HN 0.542 nan 8.290 nan 0.000 0.615 348 T N -3.292 111.161 114.554 -0.169 0.000 3.058 348 T HA 0.565 4.914 4.350 -0.000 0.000 0.278 348 T C 1.821 176.451 174.700 -0.117 0.000 0.974 348 T CA 1.324 63.355 62.100 -0.115 0.000 0.893 348 T CB 0.860 69.613 68.868 -0.191 0.000 1.138 348 T HN 1.735 nan 8.240 nan 0.000 0.529 349 A N 1.327 124.095 122.820 -0.085 0.000 2.095 349 A HA 0.696 5.016 4.320 -0.000 0.000 0.212 349 A C 1.435 179.270 177.584 0.419 0.000 1.162 349 A CA 0.382 52.369 52.037 -0.083 0.000 0.753 349 A CB -0.619 18.065 19.000 -0.527 0.000 0.840 349 A HN 1.614 nan 8.150 nan 0.000 0.468 350 G N -0.105 108.966 108.800 0.453 0.000 3.421 350 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 350 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 350 G C -0.363 174.556 174.900 0.032 0.000 1.056 350 G CA -0.149 45.108 45.100 0.261 0.000 0.891 350 G HN 0.641 nan 8.290 nan 0.000 0.514 351 N N 1.600 119.841 118.700 -0.765 0.000 2.526 351 N HA 0.279 5.019 4.740 -0.000 0.000 0.302 351 N C 1.774 177.179 175.510 -0.175 0.000 1.232 351 N CA 0.664 53.262 53.050 -0.753 0.000 1.127 351 N CB -0.037 37.853 38.487 -0.995 0.000 1.476 351 N HN 0.900 nan 8.380 nan 0.000 0.498 352 A N 3.729 126.505 122.820 -0.073 0.000 1.841 352 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 352 A C 2.042 179.590 177.584 -0.061 0.000 1.195 352 A CA 0.802 52.679 52.037 -0.267 0.000 0.611 352 A CB -0.476 17.967 19.000 -0.928 0.000 0.835 352 A HN 0.654 nan 8.150 nan 0.000 0.443 353 L N -1.396 119.853 121.223 0.043 0.000 2.051 353 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 353 L C 2.823 179.710 176.870 0.027 0.000 1.076 353 L CA 1.969 56.855 54.840 0.077 0.000 0.758 353 L CB -0.576 41.367 42.059 -0.194 0.000 0.890 353 L HN 0.465 nan 8.230 nan 0.000 0.433 354 M N -1.596 118.026 119.600 0.037 0.000 2.557 354 M HA -0.039 4.440 4.480 -0.000 0.000 0.262 354 M C 1.436 177.726 176.300 -0.018 0.000 1.168 354 M CA 1.000 56.312 55.300 0.021 0.000 1.194 354 M CB -0.054 32.603 32.600 0.095 0.000 1.311 354 M HN 0.103 nan 8.290 nan 0.000 0.489 355 D N 0.097 120.472 120.400 -0.043 0.000 2.327 355 D HA 0.208 4.848 4.640 -0.000 0.000 0.205 355 D C 0.982 177.233 176.300 -0.080 0.000 0.989 355 D CA 0.895 54.859 54.000 -0.060 0.000 0.873 355 D CB 0.438 41.195 40.800 -0.072 0.000 0.955 355 D HN 0.418 nan 8.370 nan 0.000 0.515 356 G N 0.835 109.575 108.800 -0.101 0.000 2.756 356 G HA2 0.053 4.013 3.960 -0.000 0.000 0.678 356 G HA3 0.053 4.013 3.960 -0.000 0.000 0.678 356 G C 0.032 174.852 174.900 -0.133 0.000 1.349 356 G CA -0.527 44.495 45.100 -0.130 0.000 0.847 356 G HN 0.435 nan 8.290 nan 0.000 0.548 357 A N -0.192 122.537 122.820 -0.152 0.000 2.609 357 A HA 0.512 4.832 4.320 -0.000 0.000 0.232 357 A C 1.825 179.357 177.584 -0.086 0.000 1.041 357 A CA 1.662 53.619 52.037 -0.134 0.000 0.753 357 A CB 0.077 18.986 19.000 -0.152 0.000 0.966 357 A HN 2.468 nan 8.150 nan 0.000 0.510 358 S N 0.461 116.129 115.700 -0.053 0.000 2.593 358 S HA -0.024 4.445 4.470 -0.000 0.000 0.217 358 S C 1.057 175.644 174.600 -0.021 0.000 0.966 358 S CA 0.636 58.823 58.200 -0.022 0.000 0.914 358 S CB -0.099 63.111 63.200 0.016 0.000 0.776 358 S HN 0.855 nan 8.310 nan 0.000 0.523 359 Q N 0.352 120.130 119.800 -0.036 0.000 2.246 359 Q HA 0.397 4.737 4.340 -0.000 0.000 0.222 359 Q C 0.067 176.040 176.000 -0.044 0.000 0.851 359 Q CA -0.204 55.580 55.803 -0.031 0.000 0.945 359 Q CB 0.056 28.779 28.738 -0.026 0.000 1.122 359 Q HN 0.457 nan 8.270 nan 0.000 0.508 360 L N 1.982 123.168 121.223 -0.062 0.000 2.295 360 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 360 L C -0.022 176.814 176.870 -0.057 0.000 1.035 360 L CA -0.735 54.064 54.840 -0.068 0.000 0.806 360 L CB 1.437 43.438 42.059 -0.096 0.000 1.214 360 L HN 0.100 nan 8.230 nan 0.000 0.426 361 M N 1.077 120.647 119.600 -0.049 0.000 2.368 361 M HA 0.340 4.820 4.480 -0.000 0.000 0.311 361 M C 1.213 177.487 176.300 -0.043 0.000 1.168 361 M CA 0.070 55.346 55.300 -0.040 0.000 1.044 361 M CB 0.960 33.541 32.600 -0.031 0.000 1.506 361 M HN 0.812 nan 8.290 nan 0.000 0.475 362 G N 1.181 109.960 108.800 -0.036 0.000 2.651 362 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.387 362 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.387 362 G C 0.921 175.795 174.900 -0.043 0.000 1.291 362 G CA 1.122 46.201 45.100 -0.035 0.000 0.958 362 G HN 0.872 nan 8.290 nan 0.000 0.549 363 E N -0.004 120.172 120.200 -0.040 0.000 2.187 363 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 363 E C 2.390 178.951 176.600 -0.064 0.000 1.004 363 E CA 1.511 57.883 56.400 -0.045 0.000 0.813 363 E CB -0.178 29.499 29.700 -0.037 0.000 0.736 363 E HN 0.442 nan 8.360 nan 0.000 0.468 364 N N -0.030 118.628 118.700 -0.069 0.000 2.309 364 N HA -0.118 4.621 4.740 -0.000 0.000 0.182 364 N C 1.615 177.062 175.510 -0.105 0.000 1.018 364 N CA 0.745 53.741 53.050 -0.090 0.000 0.876 364 N CB -0.049 38.389 38.487 -0.082 0.000 0.972 364 N HN 0.133 nan 8.380 nan 0.000 0.434 365 R N -0.148 120.297 120.500 -0.091 0.000 2.090 365 R HA -0.011 4.329 4.340 -0.000 0.000 0.219 365 R C 1.746 177.982 176.300 -0.106 0.000 1.100 365 R CA 1.474 57.513 56.100 -0.101 0.000 0.991 365 R CB -0.420 29.832 30.300 -0.080 0.000 0.893 365 R HN 0.289 nan 8.270 nan 0.000 0.443 366 T N -0.314 114.189 114.554 -0.085 0.000 2.996 366 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 366 T C 1.566 176.208 174.700 -0.097 0.000 1.126 366 T CA 1.332 63.383 62.100 -0.081 0.000 1.103 366 T CB -0.305 68.529 68.868 -0.057 0.000 0.870 366 T HN 0.453 nan 8.240 nan 0.000 0.528 367 M N 0.702 120.234 119.600 -0.114 0.000 2.549 367 M HA 0.407 4.887 4.480 -0.000 0.000 0.273 367 M C 1.165 177.362 176.300 -0.171 0.000 1.213 367 M CA 0.106 55.330 55.300 -0.127 0.000 0.976 367 M CB 0.035 32.556 32.600 -0.132 0.000 1.457 367 M HN 0.225 nan 8.290 nan 0.000 0.485 368 T N -2.925 111.511 114.554 -0.196 0.000 3.016 368 T HA 0.416 4.766 4.350 -0.000 0.000 0.271 368 T C 0.418 174.906 174.700 -0.353 0.000 0.968 368 T CA -0.328 61.614 62.100 -0.263 0.000 0.891 368 T CB 0.096 68.828 68.868 -0.228 0.000 1.149 368 T HN 0.382 nan 8.240 nan 0.000 0.524 369 I N 2.738 123.154 120.570 -0.257 0.000 2.496 369 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 369 I C 1.470 177.419 176.117 -0.279 0.000 1.080 369 I CA -0.473 60.700 61.300 -0.212 0.000 1.404 369 I CB 0.791 38.722 38.000 -0.115 0.000 1.403 369 I HN 0.262 nan 8.210 nan 0.000 0.539 370 H N 3.329 122.392 119.070 -0.011 0.000 2.516 370 H HA 0.066 4.622 4.556 -0.000 0.000 0.284 370 H C 0.661 175.927 175.328 -0.103 0.000 0.999 370 H CA 0.020 56.069 56.048 0.002 0.000 1.303 370 H CB 0.053 29.854 29.762 0.066 0.000 1.452 370 H HN 0.537 nan 8.280 nan 0.000 0.530 371 N N 0.752 119.435 118.700 -0.028 0.000 2.225 371 N HA -0.087 4.653 4.740 -0.000 0.000 0.257 371 N C 1.326 176.773 175.510 -0.106 0.000 1.252 371 N CA 1.546 54.538 53.050 -0.098 0.000 0.833 371 N CB 0.217 38.664 38.487 -0.067 0.000 1.068 371 N HN 0.565 nan 8.380 nan 0.000 0.468 372 G N 2.118 110.834 108.800 -0.140 0.000 2.196 372 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.268 372 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.268 372 G C 0.310 175.048 174.900 -0.270 0.000 0.975 372 G CA 0.668 45.667 45.100 -0.168 0.000 0.648 372 G HN 0.537 nan 8.290 nan 0.000 0.538 373 M N -0.352 119.144 119.600 -0.173 0.000 2.202 373 M HA 0.607 5.087 4.480 -0.000 0.000 0.316 373 M C 0.751 177.050 176.300 -0.001 0.000 1.138 373 M CA -0.555 54.673 55.300 -0.119 0.000 1.151 373 M CB -0.108 32.562 32.600 0.116 0.000 1.422 373 M HN -0.011 nan 8.290 nan 0.000 0.471 374 F N -0.055 120.103 119.950 0.348 0.000 2.411 374 F HA 0.429 4.956 4.527 -0.000 0.000 0.324 374 F C 0.031 176.120 175.800 0.482 0.000 1.086 374 F CA -0.800 57.465 58.000 0.441 0.000 1.028 374 F CB 0.360 39.547 39.000 0.311 0.000 1.284 374 F HN 0.292 nan 8.300 nan 0.000 0.501 375 F N 0.579 120.845 119.950 0.527 0.000 2.394 375 F HA 0.506 5.033 4.527 -0.000 0.000 0.340 375 F C -0.095 175.903 175.800 0.331 0.000 1.105 375 F CA -0.010 58.011 58.000 0.035 0.000 1.124 375 F CB 0.722 39.577 39.000 -0.242 0.000 1.145 375 F HN 0.268 nan 8.300 nan 0.000 0.505 376 S N 2.333 117.924 115.700 -0.182 0.000 2.542 376 S HA 0.706 5.175 4.470 -0.000 0.000 0.293 376 S C -0.557 174.064 174.600 0.035 0.000 1.089 376 S CA -0.777 57.532 58.200 0.181 0.000 0.961 376 S CB 1.891 65.277 63.200 0.310 0.000 1.062 376 S HN 0.759 nan 8.310 nan 0.000 0.483 377 T N -0.985 113.732 114.554 0.272 0.000 2.887 377 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 377 T C 0.237 175.059 174.700 0.203 0.000 1.087 377 T CA -0.833 61.380 62.100 0.189 0.000 1.009 377 T CB 0.501 69.546 68.868 0.295 0.000 1.203 377 T HN 0.635 nan 8.240 nan 0.000 0.518 378 Y N 0.778 121.187 120.300 0.182 0.000 2.665 378 Y HA 0.202 4.751 4.550 -0.000 0.000 0.320 378 Y C 0.635 176.597 175.900 0.105 0.000 1.204 378 Y CA 0.122 58.292 58.100 0.117 0.000 1.315 378 Y CB -0.935 37.582 38.460 0.095 0.000 1.033 378 Y HN 0.710 nan 8.280 nan 0.000 0.509 379 D N -1.044 119.488 120.400 0.220 0.000 2.516 379 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 379 D C -0.139 176.213 176.300 0.087 0.000 1.246 379 D CA -0.204 53.907 54.000 0.184 0.000 0.808 379 D CB -0.077 40.819 40.800 0.161 0.000 1.147 379 D HN 0.172 nan 8.370 nan 0.000 0.527 380 R N 1.554 122.116 120.500 0.103 0.000 2.472 380 R HA 0.231 4.571 4.340 -0.000 0.000 0.294 380 R C -1.302 175.035 176.300 0.061 0.000 1.243 380 R CA -0.407 55.679 56.100 -0.023 0.000 1.023 380 R CB 0.475 30.638 30.300 -0.229 0.000 1.157 380 R HN -0.117 nan 8.270 nan 0.000 0.530 381 D N 1.473 121.894 120.400 0.034 0.000 2.382 381 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 381 D C -0.317 176.040 176.300 0.095 0.000 1.120 381 D CA 0.505 54.553 54.000 0.080 0.000 0.890 381 D CB 0.868 41.693 40.800 0.042 0.000 1.201 381 D HN 0.588 nan 8.370 nan 0.000 0.433 382 N N 1.646 120.459 118.700 0.189 0.000 1.961 382 N HA -0.030 4.710 4.740 -0.000 0.000 0.219 382 N C -1.219 174.501 175.510 0.350 0.000 1.432 382 N CA -0.239 52.968 53.050 0.261 0.000 0.747 382 N CB 0.433 39.102 38.487 0.302 0.000 1.121 382 N HN 0.501 nan 8.380 nan 0.000 0.575 383 D N -0.880 119.703 120.400 0.305 0.000 2.358 383 D HA 0.269 4.908 4.640 -0.000 0.000 0.244 383 D C 1.587 178.059 176.300 0.287 0.000 1.163 383 D CA -0.230 53.968 54.000 0.329 0.000 0.945 383 D CB 0.435 41.436 40.800 0.335 0.000 1.152 383 D HN -0.020 nan 8.370 nan 0.000 0.451 384 G N -0.857 108.089 108.800 0.242 0.000 2.708 384 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.210 384 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.210 384 G C -0.328 174.712 174.900 0.233 0.000 1.141 384 G CA -0.365 44.844 45.100 0.183 0.000 0.788 384 G HN 0.440 nan 8.290 nan 0.000 0.531 385 W N 1.294 122.632 121.300 0.064 0.000 2.388 385 W HA 0.566 5.226 4.660 0.000 0.000 0.308 385 W C -0.706 175.838 176.519 0.041 0.000 1.263 385 W CA -1.435 55.933 57.345 0.038 0.000 1.286 385 W CB 0.031 29.504 29.460 0.022 0.000 1.294 385 W HN -0.194 nan 8.180 nan 0.000 0.493 386 L N 7.583 129.008 121.223 0.336 0.000 2.319 386 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 386 L C 0.152 177.058 176.870 0.060 0.000 1.005 386 L CA -0.276 54.648 54.840 0.140 0.000 0.828 386 L CB 1.394 43.528 42.059 0.125 0.000 1.227 386 L HN 0.381 nan 8.230 nan 0.000 0.415 387 T N -2.159 112.358 114.554 -0.061 0.000 2.733 387 T HA 0.179 4.529 4.350 -0.000 0.000 0.312 387 T C 0.293 174.925 174.700 -0.114 0.000 1.590 387 T CA -0.659 61.378 62.100 -0.105 0.000 1.005 387 T CB 1.434 70.163 68.868 -0.232 0.000 1.528 387 T HN 0.204 nan 8.240 nan 0.000 0.496 388 S N -0.120 115.525 115.700 -0.093 0.000 2.425 388 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 388 S C 0.723 175.259 174.600 -0.107 0.000 1.024 388 S CA 0.290 58.444 58.200 -0.078 0.000 0.951 388 S CB -0.247 62.924 63.200 -0.049 0.000 0.796 388 S HN 0.824 nan 8.310 nan 0.000 0.498 389 D N 2.887 123.202 120.400 -0.142 0.000 2.412 389 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 389 D C -1.446 174.727 176.300 -0.212 0.000 1.217 389 D CA -1.174 52.728 54.000 -0.164 0.000 0.897 389 D CB 1.285 41.972 40.800 -0.189 0.000 1.132 389 D HN 0.123 nan 8.370 nan 0.000 0.493 390 P HA -0.033 nan 4.420 nan 0.000 0.221 390 P C 0.997 178.204 177.300 -0.155 0.000 1.155 390 P CA 0.396 63.415 63.100 -0.136 0.000 0.812 390 P CB 0.378 32.031 31.700 -0.077 0.000 0.801 391 R N 0.462 120.878 120.500 -0.140 0.000 2.293 391 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 391 R C 0.782 176.960 176.300 -0.203 0.000 1.091 391 R CA 0.744 56.773 56.100 -0.118 0.000 1.004 391 R CB -0.406 29.860 30.300 -0.056 0.000 0.865 391 R HN 0.277 nan 8.270 nan 0.000 0.469 392 K N 1.907 122.067 120.400 -0.400 0.000 2.296 392 K HA 0.160 4.479 4.320 -0.000 0.000 0.257 392 K C -0.708 175.412 176.600 -0.801 0.000 1.088 392 K CA 0.023 55.794 56.287 -0.860 0.000 0.980 392 K CB 1.005 32.617 32.500 -1.479 0.000 1.430 392 K HN 0.068 nan 8.250 nan 0.000 0.441 393 Q N 1.590 121.235 119.800 -0.258 0.000 2.374 393 Q HA 0.134 4.473 4.340 -0.000 0.000 0.250 393 Q C 0.249 176.300 176.000 0.085 0.000 0.918 393 Q CA -0.562 55.234 55.803 -0.013 0.000 0.778 393 Q CB 1.182 29.898 28.738 -0.037 0.000 1.328 393 Q HN 0.548 nan 8.270 nan 0.000 0.445 394 c N 0.555 119.274 118.600 0.199 0.000 2.393 394 c HA -0.259 4.311 4.570 -0.000 0.000 0.275 394 c C 2.671 176.395 174.090 -0.610 0.000 1.170 394 c CA 2.055 58.258 56.329 -0.210 0.000 1.827 394 c CB -0.590 41.686 42.510 -0.389 0.000 2.131 394 c HN 0.937 nan 8.230 nan 0.000 0.474 395 S N -0.504 114.953 115.700 -0.405 0.000 2.371 395 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 395 S C 1.951 176.557 174.600 0.009 0.000 1.029 395 S CA 1.197 59.311 58.200 -0.143 0.000 0.978 395 S CB -0.191 63.109 63.200 0.168 0.000 0.833 395 S HN 0.664 nan 8.310 nan 0.000 0.466 396 K N 0.695 121.089 120.400 -0.009 0.000 2.032 396 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 396 K C 0.916 177.384 176.600 -0.220 0.000 1.048 396 K CA 1.044 57.292 56.287 -0.064 0.000 0.927 396 K CB -0.078 32.343 32.500 -0.133 0.000 0.712 396 K HN 0.582 nan 8.250 nan 0.000 0.441 397 E N 0.249 120.317 120.200 -0.220 0.000 2.602 397 E HA -0.001 4.349 4.350 -0.000 0.000 0.255 397 E C -0.121 176.458 176.600 -0.035 0.000 1.268 397 E CA -0.433 55.876 56.400 -0.153 0.000 1.007 397 E CB 0.392 30.086 29.700 -0.011 0.000 1.208 397 E HN 0.098 nan 8.360 nan 0.000 0.584 398 D N -0.647 119.794 120.400 0.068 0.000 3.059 398 D HA -0.189 4.450 4.640 -0.000 0.000 0.222 398 D C 0.517 176.896 176.300 0.131 0.000 1.185 398 D CA 1.259 55.304 54.000 0.075 0.000 0.904 398 D CB -1.826 38.939 40.800 -0.057 0.000 1.122 398 D HN 0.861 nan 8.370 nan 0.000 0.410 399 G N 0.387 109.281 108.800 0.157 0.000 2.180 399 G HA2 0.102 4.062 3.960 -0.000 0.000 0.259 399 G HA3 0.102 4.062 3.960 -0.000 0.000 0.259 399 G C 0.758 175.806 174.900 0.247 0.000 0.806 399 G CA 1.400 46.623 45.100 0.205 0.000 1.131 399 G HN 0.897 nan 8.290 nan 0.000 0.411 400 G N -1.262 107.713 108.800 0.291 0.000 2.561 400 G HA2 0.803 4.763 3.960 -0.000 0.000 0.310 400 G HA3 0.803 4.763 3.960 -0.000 0.000 0.310 400 G C -0.312 174.740 174.900 0.254 0.000 1.292 400 G CA 0.005 45.297 45.100 0.320 0.000 0.811 400 G HN 1.255 nan 8.290 nan 0.000 0.482 401 G N -0.766 108.024 108.800 -0.017 0.000 2.544 401 G HA2 0.617 4.577 3.960 -0.000 0.000 0.313 401 G HA3 0.617 4.577 3.960 -0.000 0.000 0.313 401 G C -1.142 173.061 174.900 -1.163 0.000 1.316 401 G CA -0.388 44.263 45.100 -0.748 0.000 0.944 401 G HN 1.012 nan 8.290 nan 0.000 0.489 402 W N 3.382 123.502 121.300 -1.967 0.000 3.064 402 W HA 0.247 4.907 4.660 -0.000 0.000 0.328 402 W C -1.467 174.004 176.519 -1.746 0.000 1.210 402 W CA -1.491 54.646 57.345 -2.014 0.000 1.178 402 W CB 0.712 29.420 29.460 -1.254 0.000 1.416 402 W HN 0.480 nan 8.180 nan 0.000 0.568 403 W N 4.891 125.313 121.300 -1.463 0.000 2.611 403 W HA 0.074 4.734 4.660 -0.000 0.000 0.444 403 W C -0.753 175.710 176.519 -0.092 0.000 1.103 403 W CA 0.256 57.231 57.345 -0.615 0.000 1.638 403 W CB -1.074 28.078 29.460 -0.514 0.000 1.697 403 W HN 0.058 nan 8.180 nan 0.000 0.409 404 Y N 2.101 122.560 120.300 0.266 0.000 2.310 404 Y HA 0.074 4.623 4.550 -0.000 0.000 0.326 404 Y C 0.703 176.754 175.900 0.250 0.000 1.151 404 Y CA -0.582 57.723 58.100 0.340 0.000 1.195 404 Y CB 0.953 39.547 38.460 0.224 0.000 1.210 404 Y HN 0.247 nan 8.280 nan 0.000 0.483 405 N N 2.298 121.211 118.700 0.355 0.000 2.690 405 N HA 0.196 4.936 4.740 -0.000 0.000 0.255 405 N C -0.491 175.063 175.510 0.074 0.000 1.195 405 N CA -0.691 52.450 53.050 0.152 0.000 0.790 405 N CB 0.395 38.885 38.487 0.005 0.000 1.216 405 N HN 0.628 nan 8.380 nan 0.000 0.528 406 R N 2.666 123.224 120.500 0.097 0.000 3.502 406 R HA -0.296 4.044 4.340 -0.000 0.000 0.266 406 R C -0.416 175.802 176.300 -0.136 0.000 1.077 406 R CA 1.108 57.160 56.100 -0.081 0.000 0.718 406 R CB -2.341 27.861 30.300 -0.164 0.000 1.120 406 R HN 0.888 nan 8.270 nan 0.000 0.457 407 c N -4.369 114.270 118.600 0.065 0.000 0.169 407 c HA -0.197 4.372 4.570 -0.000 0.000 0.017 407 c C 0.075 174.424 174.090 0.431 0.000 0.171 407 c CA 0.387 56.832 56.329 0.193 0.000 0.499 407 c CB -1.186 41.319 42.510 -0.008 0.000 3.212 407 c HN 0.949 nan 8.230 nan 0.000 1.118 408 H N -0.033 119.100 119.070 0.103 0.000 2.905 408 H HA 0.683 5.239 4.556 -0.000 0.000 0.280 408 H C -0.122 175.203 175.328 -0.005 0.000 1.445 408 H CA 0.193 56.325 56.048 0.140 0.000 1.165 408 H CB 1.055 31.048 29.762 0.384 0.000 1.857 408 H HN 1.503 nan 8.280 nan 0.000 0.567 409 A N 0.031 122.882 122.820 0.052 0.000 2.027 409 A HA 0.686 5.006 4.320 -0.000 0.000 0.196 409 A C 0.323 177.861 177.584 -0.078 0.000 1.573 409 A CA 0.679 52.617 52.037 -0.166 0.000 1.097 409 A CB 0.276 19.174 19.000 -0.170 0.000 1.196 409 A HN 1.144 nan 8.150 nan 0.000 0.462 410 A N 0.302 123.203 122.820 0.135 0.000 2.408 410 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 410 A C -1.208 176.188 177.584 -0.314 0.000 1.040 410 A CA -0.392 51.539 52.037 -0.177 0.000 0.707 410 A CB 0.646 19.094 19.000 -0.920 0.000 1.235 410 A HN 0.189 nan 8.150 nan 0.000 0.418 411 N N 3.033 121.472 118.700 -0.434 0.000 2.804 411 N HA 0.512 5.252 4.740 -0.000 0.000 0.251 411 N C -3.038 172.064 175.510 -0.679 0.000 1.250 411 N CA -1.503 51.014 53.050 -0.888 0.000 0.820 411 N CB 1.747 39.648 38.487 -0.978 0.000 1.156 411 N HN 0.295 nan 8.380 nan 0.000 0.512 412 P HA 0.263 nan 4.420 nan 0.000 0.286 412 P C -0.226 176.850 177.300 -0.372 0.000 1.293 412 P CA -0.112 62.735 63.100 -0.422 0.000 0.770 412 P CB 0.459 31.988 31.700 -0.285 0.000 1.206 413 N N -3.213 115.351 118.700 -0.227 0.000 2.765 413 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 413 N C 0.882 176.379 175.510 -0.022 0.000 1.063 413 N CA 1.389 54.414 53.050 -0.041 0.000 0.862 413 N CB -2.083 36.600 38.487 0.327 0.000 1.145 413 N HN 0.598 nan 8.380 nan 0.000 0.581 414 G N 0.274 108.987 108.800 -0.146 0.000 2.529 414 G HA2 0.267 4.227 3.960 -0.000 0.000 0.234 414 G HA3 0.267 4.227 3.960 -0.000 0.000 0.234 414 G C 0.391 175.292 174.900 0.001 0.000 1.527 414 G CA -0.201 44.868 45.100 -0.053 0.000 1.062 414 G HN 0.081 nan 8.290 nan 0.000 0.558 415 R N -0.940 119.575 120.500 0.026 0.000 2.428 415 R HA 0.186 4.526 4.340 -0.000 0.000 0.294 415 R C -1.372 174.898 176.300 -0.050 0.000 1.000 415 R CA -0.616 55.463 56.100 -0.035 0.000 0.960 415 R CB 1.354 31.586 30.300 -0.114 0.000 1.076 415 R HN 0.473 nan 8.270 nan 0.000 0.475 416 Y N 3.488 123.668 120.300 -0.201 0.000 2.714 416 Y HA 0.167 4.717 4.550 0.000 0.000 0.333 416 Y C -0.823 175.025 175.900 -0.087 0.000 1.220 416 Y CA -0.757 57.272 58.100 -0.118 0.000 1.513 416 Y CB -0.290 38.127 38.460 -0.070 0.000 1.435 416 Y HN 0.390 nan 8.280 nan 0.000 0.489 417 Y N 3.427 123.576 120.300 -0.250 0.000 2.402 417 Y HA -0.018 4.532 4.550 0.000 0.000 0.333 417 Y C 0.553 176.282 175.900 -0.286 0.000 1.076 417 Y CA -0.299 57.673 58.100 -0.213 0.000 1.299 417 Y CB 0.323 38.606 38.460 -0.294 0.000 1.197 417 Y HN 0.528 nan 8.280 nan 0.000 0.517 418 W N 3.622 124.807 121.300 -0.192 0.000 2.158 418 W HA 0.306 4.965 4.660 -0.000 0.000 0.339 418 W C 0.905 176.910 176.519 -0.858 0.000 1.294 418 W CA 1.284 58.426 57.345 -0.339 0.000 1.231 418 W CB 0.895 30.271 29.460 -0.139 0.000 1.143 418 W HN 0.828 nan 8.180 nan 0.000 0.571 419 G N 2.033 109.452 108.800 -2.301 0.000 2.363 419 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.238 419 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.238 419 G C 1.059 174.680 174.900 -2.131 0.000 1.062 419 G CA 1.059 44.980 45.100 -1.964 0.000 0.629 419 G HN 1.878 nan 8.290 nan 0.000 0.514 420 G N -1.167 106.752 108.800 -1.469 0.000 2.420 420 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 420 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 420 G C 0.328 174.800 174.900 -0.714 0.000 1.117 420 G CA 0.966 45.346 45.100 -1.201 0.000 0.657 420 G HN 1.328 nan 8.290 nan 0.000 0.512 421 Q N 1.253 120.864 119.800 -0.316 0.000 2.307 421 Q HA 0.525 4.865 4.340 -0.000 0.000 0.261 421 Q C -0.395 175.651 176.000 0.076 0.000 1.051 421 Q CA 0.054 55.882 55.803 0.042 0.000 0.911 421 Q CB 0.691 29.451 28.738 0.036 0.000 1.227 421 Q HN 0.852 nan 8.270 nan 0.000 0.418 422 Y N -0.828 119.418 120.300 -0.090 0.000 2.581 422 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 422 Y C -0.569 175.294 175.900 -0.060 0.000 1.036 422 Y CA -1.522 56.472 58.100 -0.177 0.000 1.042 422 Y CB 0.924 39.065 38.460 -0.533 0.000 1.289 422 Y HN 0.374 nan 8.280 nan 0.000 0.471 423 T N -0.572 113.756 114.554 -0.377 0.000 2.940 423 T HA 0.278 4.628 4.350 -0.000 0.000 0.288 423 T C 0.696 175.063 174.700 -0.555 0.000 1.045 423 T CA -0.393 61.363 62.100 -0.574 0.000 1.018 423 T CB 1.133 69.728 68.868 -0.455 0.000 1.151 423 T HN 1.125 nan 8.240 nan 0.000 0.529 424 W N 1.866 122.692 121.300 -0.790 0.000 2.358 424 W HA -0.058 4.601 4.660 -0.001 0.000 0.303 424 W C 0.505 176.937 176.519 -0.144 0.000 1.208 424 W CA 1.640 58.755 57.345 -0.383 0.000 1.274 424 W CB -1.114 28.090 29.460 -0.427 0.000 1.138 424 W HN 0.751 nan 8.180 nan 0.000 0.515 425 D N 0.424 119.864 120.400 -1.601 0.000 2.396 425 D HA -0.062 4.578 4.640 -0.000 0.000 0.255 425 D C 1.428 177.372 176.300 -0.592 0.000 1.224 425 D CA 0.405 53.554 54.000 -1.419 0.000 0.894 425 D CB -0.308 39.556 40.800 -1.561 0.000 0.939 425 D HN 0.321 nan 8.370 nan 0.000 0.506 426 M N -0.537 118.866 119.600 -0.328 0.000 2.180 426 M HA 0.202 4.682 4.480 -0.000 0.000 0.289 426 M C 0.102 176.477 176.300 0.125 0.000 1.089 426 M CA 0.020 55.270 55.300 -0.083 0.000 1.120 426 M CB 1.180 33.743 32.600 -0.061 0.000 1.864 426 M HN 0.008 nan 8.290 nan 0.000 0.636 427 A N 1.293 124.211 122.820 0.164 0.000 2.362 427 A HA 0.164 4.484 4.320 -0.000 0.000 0.276 427 A C 0.934 178.645 177.584 0.212 0.000 1.153 427 A CA -0.182 52.057 52.037 0.337 0.000 0.813 427 A CB 0.382 19.640 19.000 0.430 0.000 1.081 427 A HN 0.500 nan 8.150 nan 0.000 0.507 428 K N 1.238 121.749 120.400 0.184 0.000 2.242 428 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 428 K C 0.449 176.941 176.600 -0.179 0.000 1.045 428 K CA 2.232 58.515 56.287 -0.007 0.000 0.930 428 K CB -0.160 32.338 32.500 -0.004 0.000 0.726 428 K HN 0.876 nan 8.250 nan 0.000 0.462 429 H N -2.267 116.912 119.070 0.183 0.000 2.916 429 H HA 0.159 4.715 4.556 -0.000 0.000 0.262 429 H C 0.824 176.294 175.328 0.236 0.000 1.178 429 H CA 0.472 56.628 56.048 0.181 0.000 1.090 429 H CB 1.384 31.242 29.762 0.160 0.000 1.657 429 H HN 0.474 nan 8.280 nan 0.000 0.601 430 G N 2.203 111.220 108.800 0.360 0.000 2.175 430 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.265 430 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.265 430 G C 0.797 175.980 174.900 0.473 0.000 0.979 430 G CA 1.024 46.399 45.100 0.458 0.000 0.663 430 G HN 0.539 nan 8.290 nan 0.000 0.533 431 T N -1.635 113.166 114.554 0.412 0.000 2.912 431 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 431 T C 0.604 175.488 174.700 0.307 0.000 0.989 431 T CA 0.230 62.526 62.100 0.327 0.000 0.995 431 T CB 1.551 70.562 68.868 0.238 0.000 1.077 431 T HN 0.281 nan 8.240 nan 0.000 0.531 432 D N -0.108 120.307 120.400 0.025 0.000 2.841 432 D HA 0.077 4.716 4.640 -0.000 0.000 0.244 432 D C -0.252 176.164 176.300 0.194 0.000 1.228 432 D CA -0.581 53.255 54.000 -0.272 0.000 0.872 432 D CB -1.310 39.037 40.800 -0.754 0.000 1.082 432 D HN 0.728 nan 8.370 nan 0.000 0.457 433 D N -0.637 119.959 120.400 0.327 0.000 2.414 433 D HA 0.425 5.065 4.640 -0.000 0.000 0.242 433 D C 0.856 177.371 176.300 0.359 0.000 1.129 433 D CA -0.182 53.993 54.000 0.292 0.000 0.885 433 D CB 0.948 41.936 40.800 0.314 0.000 1.198 433 D HN 0.314 nan 8.370 nan 0.000 0.437 434 G N -0.291 108.599 108.800 0.150 0.000 2.333 434 G HA2 0.153 4.113 3.960 -0.000 0.000 0.330 434 G HA3 0.153 4.113 3.960 -0.000 0.000 0.330 434 G C -0.849 174.020 174.900 -0.051 0.000 1.465 434 G CA -0.731 44.408 45.100 0.065 0.000 0.996 434 G HN 0.659 nan 8.290 nan 0.000 0.655 435 V N 0.771 120.655 119.914 -0.051 0.000 2.278 435 V HA 0.276 4.396 4.120 -0.000 0.000 0.235 435 V C 0.710 176.817 176.094 0.022 0.000 1.281 435 V CA 0.225 62.502 62.300 -0.038 0.000 1.351 435 V CB -0.395 31.437 31.823 0.016 0.000 1.411 435 V HN 0.647 nan 8.190 nan 0.000 0.491 436 V N 3.540 123.473 119.914 0.032 0.000 2.715 436 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 436 V C -0.603 175.644 176.094 0.256 0.000 1.054 436 V CA -0.788 61.607 62.300 0.160 0.000 0.928 436 V CB 2.771 34.684 31.823 0.151 0.000 1.007 436 V HN 0.838 nan 8.190 nan 0.000 0.437 437 W N 6.085 127.474 121.300 0.148 0.000 2.533 437 W HA 0.319 4.978 4.660 -0.001 0.000 0.291 437 W C 0.313 176.942 176.519 0.185 0.000 1.013 437 W CA -0.647 56.803 57.345 0.174 0.000 1.436 437 W CB 1.701 31.301 29.460 0.234 0.000 1.291 437 W HN 0.655 nan 8.180 nan 0.000 0.396 438 M N 2.512 122.128 119.600 0.028 0.000 2.110 438 M HA -0.315 4.165 4.480 -0.000 0.000 0.257 438 M C 1.513 177.867 176.300 0.089 0.000 1.071 438 M CA 2.289 57.594 55.300 0.009 0.000 1.096 438 M CB -0.486 32.042 32.600 -0.120 0.000 1.300 438 M HN 0.351 nan 8.290 nan 0.000 0.411 439 N N -1.549 117.170 118.700 0.032 0.000 2.717 439 N HA -0.218 4.522 4.740 -0.000 0.000 0.197 439 N C 0.863 176.633 175.510 0.434 0.000 1.215 439 N CA 0.698 53.852 53.050 0.174 0.000 0.949 439 N CB -0.048 38.512 38.487 0.121 0.000 0.999 439 N HN 0.526 nan 8.380 nan 0.000 0.448 440 W N -0.274 121.185 121.300 0.265 0.000 2.396 440 W HA 0.259 4.919 4.660 -0.000 0.000 0.216 440 W C 0.522 177.107 176.519 0.109 0.000 0.949 440 W CA 0.019 57.489 57.345 0.209 0.000 1.168 440 W CB 0.751 30.369 29.460 0.262 0.000 0.829 440 W HN -0.316 nan 8.180 nan 0.000 0.663 441 K N 0.440 120.831 120.400 -0.015 0.000 2.608 441 K HA 0.377 4.697 4.320 -0.000 0.000 0.209 441 K C 0.459 177.032 176.600 -0.045 0.000 1.369 441 K CA 0.738 56.875 56.287 -0.251 0.000 1.029 441 K CB 0.971 33.223 32.500 -0.413 0.000 1.139 441 K HN 0.084 nan 8.250 nan 0.000 0.623 442 G N 1.165 109.982 108.800 0.030 0.000 2.758 442 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 442 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 442 G C 0.540 175.425 174.900 -0.026 0.000 1.389 442 G CA -0.093 45.014 45.100 0.012 0.000 0.845 442 G HN -0.053 nan 8.290 nan 0.000 0.572 443 S N -0.515 115.048 115.700 -0.227 0.000 2.465 443 S HA -0.099 4.371 4.470 -0.000 0.000 0.241 443 S C 0.910 175.135 174.600 -0.626 0.000 1.000 443 S CA 2.221 60.114 58.200 -0.513 0.000 0.964 443 S CB -0.162 62.503 63.200 -0.892 0.000 0.763 443 S HN 0.503 nan 8.310 nan 0.000 0.512 444 W N 0.839 122.246 121.300 0.178 0.000 1.919 444 W HA 0.561 5.221 4.660 -0.000 0.000 0.347 444 W C -0.415 176.402 176.519 0.496 0.000 0.698 444 W CA -0.769 56.684 57.345 0.180 0.000 2.240 444 W CB -0.140 29.255 29.460 -0.108 0.000 2.021 444 W HN 0.093 nan 8.180 nan 0.000 0.527 445 Y N 1.124 121.720 120.300 0.493 0.000 2.264 445 Y HA 0.262 4.812 4.550 -0.000 0.000 0.321 445 Y C -0.513 175.429 175.900 0.069 0.000 1.199 445 Y CA -1.027 57.210 58.100 0.228 0.000 1.175 445 Y CB 0.822 39.342 38.460 0.099 0.000 1.213 445 Y HN -0.146 nan 8.280 nan 0.000 0.414 446 S N 7.222 122.710 115.700 -0.352 0.000 2.489 446 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 446 S C 0.287 174.790 174.600 -0.162 0.000 1.230 446 S CA -0.844 57.213 58.200 -0.238 0.000 1.053 446 S CB 0.206 63.241 63.200 -0.275 0.000 0.955 446 S HN 0.619 nan 8.310 nan 0.000 0.488 447 M N 3.676 123.290 119.600 0.024 0.000 2.081 447 M HA 0.172 4.652 4.480 -0.000 0.000 0.259 447 M C 1.585 177.780 176.300 -0.176 0.000 1.274 447 M CA 0.518 55.850 55.300 0.052 0.000 1.103 447 M CB -0.370 32.294 32.600 0.107 0.000 1.349 447 M HN 0.864 nan 8.290 nan 0.000 0.435 448 R N -0.330 119.863 120.500 -0.511 0.000 2.307 448 R HA 0.191 4.531 4.340 -0.000 0.000 0.200 448 R C -0.348 175.716 176.300 -0.394 0.000 0.893 448 R CA 0.544 56.021 56.100 -1.038 0.000 1.042 448 R CB 0.812 30.092 30.300 -1.701 0.000 1.059 448 R HN 0.579 nan 8.270 nan 0.000 0.530 449 K N 0.662 120.928 120.400 -0.224 0.000 2.561 449 K HA 0.266 4.585 4.320 -0.000 0.000 0.254 449 K C -1.841 174.686 176.600 -0.121 0.000 0.942 449 K CA -0.674 55.511 56.287 -0.169 0.000 0.818 449 K CB 2.236 34.619 32.500 -0.194 0.000 1.306 449 K HN -0.098 nan 8.250 nan 0.000 0.435 450 M N 1.796 121.317 119.600 -0.133 0.000 2.277 450 M HA 0.403 4.883 4.480 -0.000 0.000 0.282 450 M C -1.923 174.297 176.300 -0.135 0.000 1.074 450 M CA -0.126 55.101 55.300 -0.121 0.000 0.954 450 M CB 2.192 34.744 32.600 -0.080 0.000 1.672 450 M HN 0.531 nan 8.290 nan 0.000 0.471 451 S N 4.688 120.301 115.700 -0.144 0.000 2.572 451 S HA 0.779 5.249 4.470 -0.000 0.000 0.274 451 S C -1.052 173.473 174.600 -0.125 0.000 1.150 451 S CA -0.946 57.173 58.200 -0.135 0.000 0.944 451 S CB 1.261 64.352 63.200 -0.180 0.000 1.071 451 S HN 0.806 nan 8.310 nan 0.000 0.479 452 M N 3.829 123.398 119.600 -0.053 0.000 2.047 452 M HA 0.411 4.891 4.480 -0.000 0.000 0.342 452 M C -0.527 175.743 176.300 -0.049 0.000 1.058 452 M CA -0.404 54.882 55.300 -0.024 0.000 0.991 452 M CB 1.338 34.020 32.600 0.136 0.000 1.474 452 M HN 0.701 nan 8.290 nan 0.000 0.419 453 K N 4.474 124.805 120.400 -0.113 0.000 2.259 453 K HA 0.864 5.184 4.320 -0.000 0.000 0.249 453 K C -0.802 175.882 176.600 0.140 0.000 0.942 453 K CA -0.883 55.395 56.287 -0.015 0.000 0.816 453 K CB 2.366 34.784 32.500 -0.137 0.000 1.155 453 K HN 0.754 nan 8.250 nan 0.000 0.428 454 I N -1.829 118.988 120.570 0.411 0.000 3.133 454 I HA 0.708 4.878 4.170 -0.000 0.000 0.311 454 I C -0.772 175.704 176.117 0.598 0.000 1.072 454 I CA -1.235 60.396 61.300 0.553 0.000 1.015 454 I CB 2.296 40.514 38.000 0.363 0.000 1.233 454 I HN 0.806 nan 8.210 nan 0.000 0.473 455 R N 1.510 122.205 120.500 0.325 0.000 2.728 455 R HA 0.397 4.737 4.340 -0.000 0.000 0.274 455 R C -2.580 173.758 176.300 0.063 0.000 1.032 455 R CA -0.884 55.187 56.100 -0.050 0.000 0.866 455 R CB 2.275 32.150 30.300 -0.708 0.000 1.263 455 R HN 0.431 nan 8.270 nan 0.000 0.475 456 P HA 0.064 nan 4.420 nan 0.000 0.211 456 P C 0.061 177.489 177.300 0.214 0.000 1.188 456 P CA 0.909 64.057 63.100 0.079 0.000 0.904 456 P CB 0.102 31.803 31.700 0.002 0.000 0.765 457 F N 0.000 119.917 119.950 -0.054 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 457 F CB 0.000 39.009 39.000 0.016 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574