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 3e1i_1_E DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TADGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.115 176.117 -0.003 0.000 1.063 161 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 161 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 162 P HA 0.016 nan 4.420 nan 0.000 0.218 162 P C 0.219 177.518 177.300 -0.003 0.000 1.152 162 P CA 0.969 64.067 63.100 -0.003 0.000 0.826 162 P CB 0.243 31.941 31.700 -0.003 0.000 0.790 163 T N 1.355 115.907 114.554 -0.003 0.000 3.102 163 T HA -0.111 4.238 4.350 -0.002 0.000 0.447 163 T C 0.276 174.974 174.700 -0.003 0.000 0.772 163 T CA 0.588 62.686 62.100 -0.003 0.000 2.328 163 T CB -2.368 66.498 68.868 -0.003 0.000 1.672 163 T HN 0.264 nan 8.240 nan 0.000 0.625 164 N N 0.279 118.977 118.700 -0.003 0.000 2.575 164 N HA 0.160 4.899 4.740 -0.002 0.000 0.192 164 N C 1.473 176.980 175.510 -0.004 0.000 1.200 164 N CA -0.095 52.953 53.050 -0.004 0.000 0.897 164 N CB -0.007 38.478 38.487 -0.004 0.000 0.990 164 N HN 0.524 nan 8.380 nan 0.000 0.449 165 L N 0.284 121.504 121.223 -0.004 0.000 2.465 165 L HA 0.031 4.370 4.340 -0.002 0.000 0.224 165 L C 1.699 178.566 176.870 -0.005 0.000 1.145 165 L CA 1.224 56.061 54.840 -0.004 0.000 0.834 165 L CB 0.010 42.067 42.059 -0.004 0.000 0.944 165 L HN 0.077 nan 8.230 nan 0.000 0.451 166 R N -2.027 118.470 120.500 -0.005 0.000 2.080 166 R HA 0.026 4.365 4.340 -0.002 0.000 0.222 166 R C 2.021 178.318 176.300 -0.006 0.000 1.107 166 R CA 1.207 57.304 56.100 -0.005 0.000 0.980 166 R CB -0.391 29.907 30.300 -0.005 0.000 0.879 166 R HN 0.242 nan 8.270 nan 0.000 0.439 167 V N 2.314 122.224 119.914 -0.006 0.000 2.270 167 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 167 V C 1.629 177.719 176.094 -0.007 0.000 1.043 167 V CA 1.274 63.570 62.300 -0.006 0.000 1.014 167 V CB -0.454 31.366 31.823 -0.006 0.000 0.645 167 V HN 0.103 nan 8.190 nan 0.000 0.447 168 L N -0.656 120.563 121.223 -0.006 0.000 2.470 168 L HA 0.306 4.645 4.340 -0.002 0.000 0.243 168 L C 1.592 178.458 176.870 -0.007 0.000 1.227 168 L CA 0.035 54.871 54.840 -0.007 0.000 0.824 168 L CB -0.328 41.728 42.059 -0.006 0.000 1.175 168 L HN 0.203 nan 8.230 nan 0.000 0.503 169 R N -0.833 119.663 120.500 -0.007 0.000 3.953 169 R HA -0.231 4.108 4.340 -0.002 0.000 0.448 169 R C 1.134 177.430 176.300 -0.008 0.000 1.016 169 R CA 1.542 57.638 56.100 -0.007 0.000 1.398 169 R CB -1.836 28.460 30.300 -0.006 0.000 2.021 169 R HN 0.761 nan 8.270 nan 0.000 0.538 170 S N -1.761 113.934 115.700 -0.008 0.000 2.665 170 S HA 0.362 4.831 4.470 -0.002 0.000 0.240 170 S C 1.505 176.099 174.600 -0.010 0.000 1.081 170 S CA 0.217 58.412 58.200 -0.009 0.000 0.887 170 S CB 0.106 63.301 63.200 -0.008 0.000 0.805 170 S HN 0.345 nan 8.310 nan 0.000 0.486 171 I N 1.838 122.401 120.570 -0.011 0.000 2.286 171 I HA -0.072 4.097 4.170 -0.002 0.000 0.245 171 I C 1.998 178.107 176.117 -0.013 0.000 1.104 171 I CA 1.002 62.294 61.300 -0.013 0.000 1.397 171 I CB -0.308 37.684 38.000 -0.013 0.000 1.072 171 I HN 0.243 nan 8.210 nan 0.000 0.417 172 L N 0.250 121.466 121.223 -0.011 0.000 2.093 172 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 172 L C 2.641 179.504 176.870 -0.011 0.000 1.085 172 L CA 1.181 56.015 54.840 -0.011 0.000 0.755 172 L CB -0.562 41.492 42.059 -0.009 0.000 0.904 172 L HN 0.235 nan 8.230 nan 0.000 0.435 173 E N -0.036 120.158 120.200 -0.011 0.000 2.106 173 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 173 E C 1.862 178.455 176.600 -0.012 0.000 0.984 173 E CA 0.912 57.306 56.400 -0.010 0.000 0.806 173 E CB -0.328 29.366 29.700 -0.009 0.000 0.750 173 E HN 0.497 nan 8.360 nan 0.000 0.458 174 N N 1.234 119.927 118.700 -0.013 0.000 2.142 174 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 174 N C 2.055 177.555 175.510 -0.016 0.000 1.023 174 N CA 0.696 53.737 53.050 -0.014 0.000 0.852 174 N CB -0.058 38.420 38.487 -0.015 0.000 0.998 174 N HN 0.151 nan 8.380 nan 0.000 0.424 175 L N 0.746 121.959 121.223 -0.017 0.000 2.141 175 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 175 L C 2.823 179.683 176.870 -0.017 0.000 1.094 175 L CA 0.591 55.420 54.840 -0.018 0.000 0.763 175 L CB -0.328 41.720 42.059 -0.019 0.000 0.908 175 L HN 0.210 nan 8.230 nan 0.000 0.437 176 R N -0.636 119.854 120.500 -0.015 0.000 2.096 176 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 176 R C 2.481 178.772 176.300 -0.015 0.000 1.127 176 R CA 1.562 57.653 56.100 -0.015 0.000 0.968 176 R CB -0.091 30.202 30.300 -0.013 0.000 0.861 176 R HN 0.123 nan 8.270 nan 0.000 0.440 177 S N 0.173 115.864 115.700 -0.015 0.000 2.368 177 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 177 S C 1.578 176.167 174.600 -0.018 0.000 1.029 177 S CA 1.210 59.400 58.200 -0.016 0.000 0.988 177 S CB 0.054 63.245 63.200 -0.014 0.000 0.838 177 S HN 0.341 nan 8.310 nan 0.000 0.462 178 K N 0.563 120.952 120.400 -0.019 0.000 2.148 178 K HA 0.035 4.354 4.320 -0.002 0.000 0.204 178 K C 1.900 178.487 176.600 -0.022 0.000 1.050 178 K CA 1.193 57.467 56.287 -0.021 0.000 0.942 178 K CB -0.248 32.238 32.500 -0.023 0.000 0.724 178 K HN 0.389 nan 8.250 nan 0.000 0.446 179 I N 1.621 122.179 120.570 -0.021 0.000 2.127 179 I HA -0.365 3.804 4.170 -0.002 0.000 0.241 179 I C 2.611 178.714 176.117 -0.023 0.000 1.075 179 I CA 1.579 62.866 61.300 -0.022 0.000 1.334 179 I CB -0.312 37.676 38.000 -0.019 0.000 1.040 179 I HN 0.243 nan 8.210 nan 0.000 0.405 180 Q N 1.402 121.189 119.800 -0.021 0.000 2.230 180 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 180 Q C 1.907 177.892 176.000 -0.025 0.000 0.963 180 Q CA 1.560 57.350 55.803 -0.022 0.000 0.866 180 Q CB -0.476 28.250 28.738 -0.019 0.000 0.931 180 Q HN 0.408 nan 8.270 nan 0.000 0.452 181 K N 0.649 121.035 120.400 -0.024 0.000 2.025 181 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 181 K C 1.936 178.518 176.600 -0.030 0.000 1.049 181 K CA 1.232 57.504 56.287 -0.025 0.000 0.933 181 K CB -0.186 32.300 32.500 -0.023 0.000 0.714 181 K HN 0.332 nan 8.250 nan 0.000 0.438 182 L N 0.922 122.127 121.223 -0.029 0.000 2.083 182 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 182 L C 2.576 179.425 176.870 -0.035 0.000 1.083 182 L CA 1.384 56.205 54.840 -0.032 0.000 0.752 182 L CB -0.417 41.624 42.059 -0.029 0.000 0.899 182 L HN 0.340 nan 8.230 nan 0.000 0.433 183 E N 0.429 120.608 120.200 -0.033 0.000 2.077 183 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 183 E C 2.223 178.797 176.600 -0.045 0.000 0.989 183 E CA 1.695 58.074 56.400 -0.036 0.000 0.800 183 E CB -0.042 29.640 29.700 -0.030 0.000 0.746 183 E HN 0.474 nan 8.360 nan 0.000 0.452 184 S N -0.294 115.380 115.700 -0.044 0.000 2.414 184 S HA -0.078 4.391 4.470 -0.002 0.000 0.227 184 S C 1.505 176.063 174.600 -0.070 0.000 1.022 184 S CA 0.924 59.092 58.200 -0.054 0.000 0.958 184 S CB -0.228 62.946 63.200 -0.043 0.000 0.797 184 S HN 0.161 nan 8.310 nan 0.000 0.493 185 D N 1.898 122.263 120.400 -0.059 0.000 2.097 185 D HA -0.022 4.617 4.640 -0.002 0.000 0.195 185 D C 2.091 178.342 176.300 -0.082 0.000 0.989 185 D CA 0.989 54.951 54.000 -0.063 0.000 0.827 185 D CB -0.563 40.211 40.800 -0.043 0.000 0.966 185 D HN 0.304 nan 8.370 nan 0.000 0.456 186 V N 0.463 120.336 119.914 -0.068 0.000 2.427 186 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 186 V C 2.519 178.556 176.094 -0.094 0.000 1.051 186 V CA 1.783 64.042 62.300 -0.068 0.000 1.048 186 V CB -0.510 31.284 31.823 -0.049 0.000 0.666 186 V HN 0.203 nan 8.190 nan 0.000 0.456 187 S N 0.074 115.716 115.700 -0.096 0.000 2.382 187 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 187 S C 2.087 176.580 174.600 -0.179 0.000 1.027 187 S CA 1.631 59.765 58.200 -0.109 0.000 0.991 187 S CB -0.251 62.898 63.200 -0.084 0.000 0.823 187 S HN 0.601 nan 8.310 nan 0.000 0.469 188 A N 0.491 123.168 122.820 -0.238 0.000 1.929 188 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 188 A C 2.123 179.243 177.584 -0.773 0.000 1.176 188 A CA 1.697 53.464 52.037 -0.450 0.000 0.628 188 A CB -0.878 17.899 19.000 -0.373 0.000 0.816 188 A HN 0.578 nan 8.150 nan 0.000 0.444 189 Q N -0.887 118.645 119.800 -0.447 0.000 2.119 189 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 189 Q C 1.967 177.864 176.000 -0.171 0.000 0.972 189 Q CA 1.616 57.254 55.803 -0.275 0.000 0.847 189 Q CB -0.363 28.335 28.738 -0.067 0.000 0.903 189 Q HN 0.484 nan 8.270 nan 0.000 0.433 190 M N 0.136 119.647 119.600 -0.149 0.000 2.106 190 M HA -0.191 4.288 4.480 -0.002 0.000 0.259 190 M C 1.982 178.231 176.300 -0.085 0.000 1.068 190 M CA 1.844 57.091 55.300 -0.088 0.000 1.100 190 M CB -1.054 31.499 32.600 -0.077 0.000 1.351 190 M HN 0.289 nan 8.290 nan 0.000 0.404 191 E N -0.131 119.970 120.200 -0.164 0.000 2.051 191 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 191 E C 1.781 178.392 176.600 0.018 0.000 0.991 191 E CA 1.537 57.870 56.400 -0.112 0.000 0.799 191 E CB -0.259 29.331 29.700 -0.183 0.000 0.748 191 E HN 0.466 nan 8.360 nan 0.000 0.449 192 Y N -0.452 119.843 120.300 -0.009 0.000 2.333 192 Y HA -0.122 4.427 4.550 -0.002 0.000 0.290 192 Y C 2.319 178.215 175.900 -0.007 0.000 1.144 192 Y CA 0.361 58.456 58.100 -0.009 0.000 1.228 192 Y CB -0.890 37.563 38.460 -0.011 0.000 0.985 192 Y HN 0.208 nan 8.280 nan 0.000 0.542 193 C N -0.275 119.104 119.300 0.133 0.000 2.576 193 C HA 0.045 4.504 4.460 -0.002 0.000 0.267 193 C C 2.344 177.362 174.990 0.048 0.000 1.364 193 C CA -0.107 58.956 59.018 0.075 0.000 1.723 193 C CB -1.231 26.537 27.740 0.046 0.000 1.778 193 C HN 0.441 nan 8.230 nan 0.000 0.572 194 R N 1.096 121.626 120.500 0.049 0.000 2.235 194 R HA -0.039 4.300 4.340 -0.002 0.000 0.213 194 R C 0.686 177.007 176.300 0.034 0.000 1.059 194 R CA 1.044 57.164 56.100 0.033 0.000 0.997 194 R CB -0.192 30.125 30.300 0.028 0.000 0.884 194 R HN 0.644 nan 8.270 nan 0.000 0.462 195 T N -0.411 114.170 114.554 0.046 0.000 2.861 195 T HA 0.475 4.824 4.350 -0.002 0.000 0.287 195 T C -2.585 172.134 174.700 0.032 0.000 1.003 195 T CA -2.050 60.070 62.100 0.033 0.000 0.977 195 T CB 2.665 71.552 68.868 0.031 0.000 0.996 195 T HN -0.158 nan 8.240 nan 0.000 0.448 196 P HA 0.407 nan 4.420 nan 0.000 0.278 196 P C 0.267 177.573 177.300 0.010 0.000 1.258 196 P CA -0.671 62.439 63.100 0.018 0.000 0.811 196 P CB 0.442 32.150 31.700 0.014 0.000 1.063 197 C N -0.394 118.910 119.300 0.007 0.000 2.700 197 C HA 0.688 5.147 4.460 -0.002 0.000 0.397 197 C C 0.691 175.680 174.990 -0.001 0.000 1.301 197 C CA -0.162 58.855 59.018 -0.002 0.000 2.219 197 C CB -0.671 27.068 27.740 -0.002 0.000 2.699 197 C HN 0.748 nan 8.230 nan 0.000 0.669 198 T N -0.361 114.189 114.554 -0.007 0.000 2.906 198 T HA 0.767 5.116 4.350 -0.002 0.000 0.295 198 T C -0.573 174.121 174.700 -0.010 0.000 1.061 198 T CA -0.301 61.795 62.100 -0.006 0.000 1.000 198 T CB 1.200 70.064 68.868 -0.007 0.000 1.103 198 T HN 2.054 nan 8.240 nan 0.000 0.486 199 V N -1.491 118.418 119.914 -0.009 0.000 3.078 199 V HA 0.892 5.011 4.120 -0.002 0.000 0.311 199 V C -0.573 175.515 176.094 -0.010 0.000 1.138 199 V CA -0.949 61.344 62.300 -0.012 0.000 1.007 199 V CB 2.057 33.875 31.823 -0.009 0.000 1.045 199 V HN 0.983 nan 8.190 nan 0.000 0.432 200 S N 1.355 117.047 115.700 -0.014 0.000 2.406 200 S HA 0.358 4.827 4.470 -0.002 0.000 0.224 200 S C -0.379 174.218 174.600 -0.004 0.000 1.426 200 S CA -0.347 57.848 58.200 -0.009 0.000 1.179 200 S CB 0.489 63.682 63.200 -0.012 0.000 1.042 200 S HN 0.885 nan 8.310 nan 0.000 0.479 201 c N 4.086 122.687 118.600 0.001 0.000 2.225 201 c HA 0.313 4.882 4.570 -0.002 0.000 0.437 201 c C 0.813 174.908 174.090 0.009 0.000 1.039 201 c CA -1.564 54.771 56.329 0.009 0.000 1.406 201 c CB -1.996 40.518 42.510 0.007 0.000 1.548 201 c HN 0.677 nan 8.230 nan 0.000 0.515 202 N N 2.236 120.947 118.700 0.019 0.000 2.356 202 N HA 0.072 4.811 4.740 -0.002 0.000 0.252 202 N C 0.010 175.515 175.510 -0.007 0.000 1.241 202 N CA 0.367 53.425 53.050 0.013 0.000 0.861 202 N CB 0.697 39.201 38.487 0.029 0.000 1.075 202 N HN 0.435 nan 8.380 nan 0.000 0.461 203 I N 3.128 123.686 120.570 -0.021 0.000 2.371 203 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 203 I C -1.738 174.340 176.117 -0.065 0.000 1.028 203 I CA -2.008 59.266 61.300 -0.043 0.000 1.345 203 I CB -0.067 37.920 38.000 -0.021 0.000 1.407 203 I HN 0.152 nan 8.210 nan 0.000 0.501 204 P HA 0.076 nan 4.420 nan 0.000 0.265 204 P C 1.250 178.533 177.300 -0.029 0.000 1.193 204 P CA -0.224 62.802 63.100 -0.123 0.000 0.765 204 P CB 0.919 32.467 31.700 -0.253 0.000 0.823 205 V N 2.979 122.880 119.914 -0.022 0.000 2.282 205 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 205 V C 1.441 177.547 176.094 0.019 0.000 1.057 205 V CA 1.416 63.714 62.300 -0.004 0.000 1.032 205 V CB -0.365 31.451 31.823 -0.011 0.000 0.645 205 V HN 0.428 nan 8.190 nan 0.000 0.447 206 V N 0.235 120.176 119.914 0.046 0.000 2.655 206 V HA 0.374 4.493 4.120 -0.002 0.000 0.300 206 V C 0.199 176.338 176.094 0.076 0.000 1.044 206 V CA 0.942 63.272 62.300 0.050 0.000 1.095 206 V CB 1.345 33.193 31.823 0.042 0.000 0.952 206 V HN 0.492 nan 8.190 nan 0.000 0.485 207 S N 3.229 118.934 115.700 0.007 0.000 2.671 207 S HA 0.979 5.448 4.470 -0.002 0.000 0.277 207 S C -0.356 174.206 174.600 -0.063 0.000 1.165 207 S CA 0.104 58.293 58.200 -0.017 0.000 0.822 207 S CB 1.818 65.011 63.200 -0.011 0.000 1.150 207 S HN 1.491 nan 8.310 nan 0.000 0.479 208 G N 0.856 109.605 108.800 -0.084 0.000 2.428 208 G HA2 0.312 4.271 3.960 -0.002 0.000 0.304 208 G HA3 0.312 4.271 3.960 -0.002 0.000 0.304 208 G C -0.541 174.301 174.900 -0.097 0.000 1.303 208 G CA -0.526 44.521 45.100 -0.088 0.000 0.825 208 G HN 0.598 nan 8.290 nan 0.000 0.484 209 K N -0.225 120.127 120.400 -0.081 0.000 2.097 209 K HA 0.064 4.383 4.320 -0.002 0.000 0.205 209 K C 0.862 177.407 176.600 -0.091 0.000 1.050 209 K CA 1.874 58.118 56.287 -0.072 0.000 0.938 209 K CB 0.025 32.501 32.500 -0.040 0.000 0.718 209 K HN 0.606 nan 8.250 nan 0.000 0.442 210 E N -1.580 118.563 120.200 -0.095 0.000 2.415 210 E HA 0.065 4.414 4.350 -0.002 0.000 0.271 210 E C 0.332 176.855 176.600 -0.128 0.000 1.094 210 E CA -0.630 55.714 56.400 -0.094 0.000 0.881 210 E CB -0.076 29.601 29.700 -0.038 0.000 1.581 210 E HN -0.080 nan 8.360 nan 0.000 0.460 211 c N 0.120 118.649 118.600 -0.119 0.000 2.432 211 c HA -0.025 4.544 4.570 -0.002 0.000 0.280 211 c C 2.203 176.174 174.090 -0.197 0.000 1.353 211 c CA 1.284 57.501 56.329 -0.187 0.000 1.766 211 c CB -1.032 41.410 42.510 -0.113 0.000 1.924 211 c HN 0.821 nan 8.230 nan 0.000 0.509 212 E N 1.743 121.849 120.200 -0.156 0.000 2.072 212 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 212 E C 2.040 178.547 176.600 -0.155 0.000 0.985 212 E CA 1.514 57.812 56.400 -0.169 0.000 0.801 212 E CB -0.434 29.181 29.700 -0.141 0.000 0.750 212 E HN 0.639 nan 8.360 nan 0.000 0.452 213 E N -0.152 119.972 120.200 -0.127 0.000 2.110 213 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 213 E C 2.138 178.648 176.600 -0.149 0.000 0.988 213 E CA 1.324 57.653 56.400 -0.118 0.000 0.804 213 E CB -0.161 29.486 29.700 -0.088 0.000 0.745 213 E HN 0.387 nan 8.360 nan 0.000 0.458 214 I N 1.069 121.517 120.570 -0.202 0.000 2.179 214 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 214 I C 2.553 178.523 176.117 -0.246 0.000 1.088 214 I CA 0.654 61.793 61.300 -0.267 0.000 1.357 214 I CB -0.222 37.493 38.000 -0.475 0.000 1.051 214 I HN 0.295 nan 8.210 nan 0.000 0.409 215 I N 1.179 121.605 120.570 -0.240 0.000 2.286 215 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 215 I C 2.497 178.529 176.117 -0.142 0.000 1.115 215 I CA 1.745 62.936 61.300 -0.182 0.000 1.392 215 I CB -0.453 37.446 38.000 -0.169 0.000 1.065 215 I HN 0.258 nan 8.210 nan 0.000 0.418 216 R N 0.315 120.729 120.500 -0.144 0.000 2.237 216 R HA -0.104 4.235 4.340 -0.002 0.000 0.219 216 R C 1.599 177.838 176.300 -0.102 0.000 1.080 216 R CA 0.726 56.752 56.100 -0.124 0.000 0.995 216 R CB -0.049 30.172 30.300 -0.131 0.000 0.875 216 R HN 0.303 nan 8.270 nan 0.000 0.462 217 K N -0.579 119.758 120.400 -0.105 0.000 2.417 217 K HA 0.136 4.455 4.320 -0.002 0.000 0.196 217 K C 0.601 177.159 176.600 -0.070 0.000 1.023 217 K CA 0.480 56.717 56.287 -0.083 0.000 1.122 217 K CB 1.088 33.538 32.500 -0.083 0.000 0.850 217 K HN 0.338 nan 8.250 nan 0.000 0.521 218 G N 0.874 109.629 108.800 -0.076 0.000 2.176 218 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.232 218 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.232 218 G C 0.387 175.261 174.900 -0.043 0.000 0.986 218 G CA -0.303 44.764 45.100 -0.055 0.000 0.643 218 G HN 0.410 nan 8.290 nan 0.000 0.522 219 G N 1.085 109.847 108.800 -0.063 0.000 2.588 219 G HA2 0.476 4.435 3.960 -0.002 0.000 0.297 219 G HA3 0.476 4.435 3.960 -0.002 0.000 0.297 219 G C 0.830 175.709 174.900 -0.034 0.000 0.874 219 G CA 0.690 45.777 45.100 -0.021 0.000 1.607 219 G HN 0.810 nan 8.290 nan 0.000 0.486 220 E N 1.048 121.251 120.200 0.004 0.000 2.472 220 E HA -0.018 4.331 4.350 -0.002 0.000 0.196 220 E C 0.698 177.312 176.600 0.023 0.000 1.033 220 E CA 0.108 56.505 56.400 -0.005 0.000 0.886 220 E CB 0.103 29.795 29.700 -0.014 0.000 0.944 220 E HN 0.403 nan 8.360 nan 0.000 0.492 221 T N -0.778 113.810 114.554 0.057 0.000 2.867 221 T HA 0.405 4.754 4.350 -0.002 0.000 0.282 221 T C -0.006 174.749 174.700 0.092 0.000 1.000 221 T CA -0.816 61.313 62.100 0.049 0.000 1.042 221 T CB 1.801 70.654 68.868 -0.024 0.000 0.973 221 T HN -0.090 nan 8.240 nan 0.000 0.465 222 S N 3.083 118.823 115.700 0.067 0.000 2.455 222 S HA 0.402 4.871 4.470 -0.002 0.000 0.278 222 S C 0.161 174.705 174.600 -0.094 0.000 1.216 222 S CA -0.573 57.631 58.200 0.007 0.000 1.055 222 S CB -0.439 62.842 63.200 0.134 0.000 0.939 222 S HN 0.901 nan 8.310 nan 0.000 0.494 223 E N 2.307 122.262 120.200 -0.408 0.000 2.388 223 E HA 0.245 4.594 4.350 -0.002 0.000 0.269 223 E C -1.109 175.198 176.600 -0.489 0.000 1.172 223 E CA -1.026 55.152 56.400 -0.370 0.000 0.887 223 E CB 0.638 30.225 29.700 -0.188 0.000 1.544 223 E HN 0.423 nan 8.360 nan 0.000 0.451 224 M N 1.711 121.203 119.600 -0.180 0.000 2.219 224 M HA 0.291 4.770 4.480 -0.002 0.000 0.353 224 M C -1.727 174.416 176.300 -0.262 0.000 1.304 224 M CA 0.135 55.393 55.300 -0.070 0.000 1.115 224 M CB -0.008 32.611 32.600 0.032 0.000 1.664 224 M HN 0.562 nan 8.290 nan 0.000 0.459 225 Y N 3.254 123.512 120.300 -0.071 0.000 2.602 225 Y HA 0.498 5.047 4.550 -0.001 0.000 0.342 225 Y C -0.798 175.058 175.900 -0.073 0.000 1.029 225 Y CA -0.940 57.114 58.100 -0.076 0.000 1.080 225 Y CB 1.409 39.809 38.460 -0.100 0.000 1.284 225 Y HN 0.542 nan 8.280 nan 0.000 0.485 226 L N 3.751 125.034 121.223 0.101 0.000 2.292 226 L HA 0.555 4.894 4.340 -0.002 0.000 0.284 226 L C -0.510 176.320 176.870 -0.067 0.000 1.065 226 L CA -0.410 54.428 54.840 -0.003 0.000 0.806 226 L CB 0.388 42.445 42.059 -0.004 0.000 1.175 226 L HN 0.519 nan 8.230 nan 0.000 0.431 227 I N 1.020 121.457 120.570 -0.221 0.000 2.689 227 I HA 0.575 4.744 4.170 -0.002 0.000 0.299 227 I C -0.854 175.042 176.117 -0.368 0.000 1.059 227 I CA -0.737 60.389 61.300 -0.289 0.000 1.055 227 I CB 1.984 39.788 38.000 -0.325 0.000 1.243 227 I HN 0.636 nan 8.210 nan 0.000 0.425 228 Q N 5.313 124.982 119.800 -0.218 0.000 2.674 228 Q HA 0.423 4.762 4.340 -0.002 0.000 0.249 228 Q C -2.277 173.672 176.000 -0.085 0.000 1.011 228 Q CA -1.769 53.948 55.803 -0.143 0.000 0.734 228 Q CB 1.874 30.573 28.738 -0.066 0.000 1.201 228 Q HN 0.533 nan 8.270 nan 0.000 0.498 229 P HA -0.136 nan 4.420 nan 0.000 0.215 229 P C -0.468 176.841 177.300 0.016 0.000 1.157 229 P CA 1.311 64.407 63.100 -0.006 0.000 0.868 229 P CB 0.217 31.952 31.700 0.059 0.000 0.788 230 D N -2.159 118.264 120.400 0.038 0.000 2.481 230 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 230 D C 0.674 176.991 176.300 0.029 0.000 1.057 230 D CA -0.643 53.377 54.000 0.032 0.000 0.848 230 D CB 1.294 42.118 40.800 0.041 0.000 1.388 230 D HN -0.063 nan 8.370 nan 0.000 0.475 231 S N 1.170 116.881 115.700 0.019 0.000 2.493 231 S HA -0.218 4.251 4.470 -0.002 0.000 0.243 231 S C 1.460 176.074 174.600 0.024 0.000 0.991 231 S CA 1.255 59.465 58.200 0.017 0.000 0.957 231 S CB -0.605 62.602 63.200 0.010 0.000 0.756 231 S HN 0.525 nan 8.310 nan 0.000 0.521 232 S N 0.254 115.972 115.700 0.030 0.000 2.446 232 S HA 0.234 4.703 4.470 -0.002 0.000 0.225 232 S C 0.663 175.289 174.600 0.044 0.000 1.016 232 S CA -0.093 58.127 58.200 0.033 0.000 0.943 232 S CB -0.456 62.762 63.200 0.031 0.000 0.786 232 S HN 0.334 nan 8.310 nan 0.000 0.508 233 V N 3.567 123.517 119.914 0.059 0.000 2.743 233 V HA 0.303 4.422 4.120 -0.002 0.000 0.301 233 V C 0.271 176.418 176.094 0.088 0.000 1.057 233 V CA -1.257 61.092 62.300 0.082 0.000 1.006 233 V CB 1.518 33.414 31.823 0.122 0.000 1.024 233 V HN 0.507 nan 8.190 nan 0.000 0.473 234 K N 3.359 123.817 120.400 0.097 0.000 2.326 234 K HA 0.385 4.704 4.320 -0.002 0.000 0.275 234 K C -2.706 173.979 176.600 0.142 0.000 1.018 234 K CA -1.338 55.005 56.287 0.093 0.000 0.962 234 K CB 0.221 32.766 32.500 0.076 0.000 0.953 234 K HN 0.293 nan 8.250 nan 0.000 0.475 235 P HA -0.037 nan 4.420 nan 0.000 0.267 235 P C -1.413 175.956 177.300 0.116 0.000 1.200 235 P CA 0.193 63.309 63.100 0.028 0.000 0.772 235 P CB 0.058 31.752 31.700 -0.010 0.000 0.855 236 Y N -1.419 118.885 120.300 0.006 0.000 2.597 236 Y HA 0.635 5.184 4.550 -0.002 0.000 0.340 236 Y C -0.481 175.420 175.900 0.002 0.000 1.097 236 Y CA -1.727 56.372 58.100 -0.001 0.000 1.037 236 Y CB 1.182 39.637 38.460 -0.007 0.000 1.305 236 Y HN 0.099 nan 8.280 nan 0.000 0.463 237 R N 1.899 122.515 120.500 0.194 0.000 2.340 237 R HA 0.621 4.960 4.340 -0.002 0.000 0.300 237 R C -0.672 175.704 176.300 0.128 0.000 1.069 237 R CA -0.551 55.603 56.100 0.091 0.000 0.984 237 R CB 1.225 31.542 30.300 0.029 0.000 1.003 237 R HN 0.709 nan 8.270 nan 0.000 0.459 238 V N 0.043 120.018 119.914 0.102 0.000 3.102 238 V HA 0.463 4.582 4.120 -0.002 0.000 0.312 238 V C -1.273 174.946 176.094 0.209 0.000 1.135 238 V CA -1.230 61.170 62.300 0.165 0.000 1.022 238 V CB 1.680 33.629 31.823 0.210 0.000 1.056 238 V HN 0.666 nan 8.190 nan 0.000 0.436 239 Y N 1.030 121.454 120.300 0.206 0.000 2.326 239 Y HA 0.650 5.199 4.550 -0.002 0.000 0.337 239 Y C 0.036 176.086 175.900 0.251 0.000 1.023 239 Y CA -0.364 57.877 58.100 0.234 0.000 1.143 239 Y CB 1.012 39.636 38.460 0.273 0.000 1.183 239 Y HN 0.929 nan 8.280 nan 0.000 0.485 240 c N 5.889 124.408 118.600 -0.135 0.000 2.295 240 c HA 0.230 4.799 4.570 -0.002 0.000 0.331 240 c C -0.281 173.755 174.090 -0.090 0.000 1.280 240 c CA -0.949 55.358 56.329 -0.036 0.000 1.746 240 c CB 0.074 42.526 42.510 -0.096 0.000 2.328 240 c HN 0.718 nan 8.230 nan 0.000 0.521 241 D N 3.690 124.190 120.400 0.167 0.000 2.347 241 D HA 0.266 4.905 4.640 -0.002 0.000 0.235 241 D C 0.408 176.830 176.300 0.203 0.000 1.149 241 D CA -0.256 53.884 54.000 0.233 0.000 0.850 241 D CB 0.791 41.767 40.800 0.292 0.000 1.061 241 D HN 0.367 nan 8.370 nan 0.000 0.487 242 M N 2.987 122.662 119.600 0.125 0.000 2.356 242 M HA 0.162 4.641 4.480 -0.002 0.000 0.262 242 M C 0.357 176.716 176.300 0.098 0.000 1.097 242 M CA 0.113 55.461 55.300 0.080 0.000 0.991 242 M CB -0.580 32.034 32.600 0.023 0.000 1.450 242 M HN 0.312 nan 8.290 nan 0.000 0.495 243 N N -0.333 118.449 118.700 0.136 0.000 2.564 243 N HA 0.041 4.780 4.740 -0.002 0.000 0.202 243 N C 0.018 175.604 175.510 0.127 0.000 1.052 243 N CA 0.258 53.373 53.050 0.109 0.000 0.872 243 N CB 0.365 38.905 38.487 0.089 0.000 1.303 243 N HN 0.061 nan 8.380 nan 0.000 0.440 244 T N 1.932 116.578 114.554 0.152 0.000 2.853 244 T HA 0.047 4.396 4.350 -0.002 0.000 0.298 244 T C -0.175 174.685 174.700 0.268 0.000 0.978 244 T CA 0.178 62.345 62.100 0.112 0.000 1.152 244 T CB 0.349 69.190 68.868 -0.044 0.000 0.914 244 T HN 0.195 nan 8.240 nan 0.000 0.539 245 E N 3.305 123.623 120.200 0.196 0.000 2.183 245 E HA -0.304 4.045 4.350 -0.002 0.000 0.196 245 E C 0.368 177.145 176.600 0.295 0.000 1.364 245 E CA 0.106 56.662 56.400 0.261 0.000 0.700 245 E CB -1.139 28.762 29.700 0.335 0.000 1.106 245 E HN 0.759 nan 8.360 nan 0.000 0.347 246 N N -2.415 116.381 118.700 0.159 0.000 2.965 246 N HA -0.223 4.516 4.740 -0.002 0.000 0.232 246 N C 0.597 176.125 175.510 0.030 0.000 0.913 246 N CA 1.403 54.491 53.050 0.063 0.000 0.981 246 N CB -1.556 36.936 38.487 0.008 0.000 1.077 246 N HN 0.870 nan 8.380 nan 0.000 0.589 247 G N -0.714 108.171 108.800 0.142 0.000 2.697 247 G HA2 0.197 4.156 3.960 -0.002 0.000 0.240 247 G HA3 0.197 4.156 3.960 -0.002 0.000 0.240 247 G C 0.760 175.563 174.900 -0.161 0.000 1.346 247 G CA 1.196 46.358 45.100 0.105 0.000 0.887 247 G HN 1.443 nan 8.290 nan 0.000 0.569 248 G N -2.488 106.233 108.800 -0.132 0.000 2.147 248 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.244 248 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.244 248 G C 0.290 175.039 174.900 -0.251 0.000 1.005 248 G CA 1.046 46.006 45.100 -0.233 0.000 0.713 248 G HN 1.472 nan 8.290 nan 0.000 0.515 249 W N 0.595 121.893 121.300 -0.003 0.000 2.338 249 W HA 0.576 5.235 4.660 -0.001 0.000 0.307 249 W C 0.576 177.119 176.519 0.040 0.000 1.167 249 W CA -0.552 56.810 57.345 0.028 0.000 1.208 249 W CB 1.201 30.681 29.460 0.034 0.000 1.228 249 W HN 0.037 nan 8.180 nan 0.000 0.499 250 T N 3.535 118.260 114.554 0.285 0.000 2.728 250 T HA 0.227 4.576 4.350 -0.002 0.000 0.296 250 T C 0.044 174.898 174.700 0.257 0.000 0.940 250 T CA -0.578 61.656 62.100 0.224 0.000 1.013 250 T CB 0.361 69.326 68.868 0.161 0.000 0.912 250 T HN 0.068 nan 8.240 nan 0.000 0.484 251 V N 6.026 126.108 119.914 0.280 0.000 2.521 251 V HA 0.141 4.260 4.120 -0.002 0.000 0.286 251 V C 1.442 177.598 176.094 0.104 0.000 1.034 251 V CA 0.103 62.524 62.300 0.202 0.000 1.045 251 V CB 0.168 32.156 31.823 0.275 0.000 0.974 251 V HN 0.909 nan 8.190 nan 0.000 0.480 252 I N 0.901 121.436 120.570 -0.060 0.000 3.939 252 I HA 0.384 4.553 4.170 -0.002 0.000 0.313 252 I C 0.628 176.467 176.117 -0.463 0.000 1.274 252 I CA 0.533 61.703 61.300 -0.217 0.000 1.301 252 I CB 0.498 38.401 38.000 -0.161 0.000 1.105 252 I HN 0.571 nan 8.210 nan 0.000 0.427 253 Q N 1.898 121.508 119.800 -0.318 0.000 2.340 253 Q HA 0.416 4.755 4.340 -0.002 0.000 0.276 253 Q C -2.045 173.851 176.000 -0.173 0.000 1.048 253 Q CA -0.503 55.206 55.803 -0.157 0.000 0.832 253 Q CB 2.736 31.650 28.738 0.294 0.000 1.373 253 Q HN 0.373 nan 8.270 nan 0.000 0.409 254 N N 1.531 120.156 118.700 -0.126 0.000 2.406 254 N HA 0.443 5.182 4.740 -0.002 0.000 0.283 254 N C -1.884 173.608 175.510 -0.029 0.000 1.074 254 N CA -0.363 52.631 53.050 -0.094 0.000 0.916 254 N CB 1.232 39.642 38.487 -0.130 0.000 1.639 254 N HN 0.431 nan 8.380 nan 0.000 0.485 255 R N 2.062 122.520 120.500 -0.069 0.000 2.621 255 R HA 0.429 4.768 4.340 -0.002 0.000 0.292 255 R C -0.115 176.158 176.300 -0.044 0.000 0.969 255 R CA -0.436 55.618 56.100 -0.076 0.000 0.887 255 R CB 1.565 31.822 30.300 -0.073 0.000 1.180 255 R HN 0.898 nan 8.270 nan 0.000 0.450 256 Q N -0.480 119.269 119.800 -0.085 0.000 1.671 256 Q HA 0.057 4.396 4.340 -0.002 0.000 0.177 256 Q C -0.519 175.405 176.000 -0.127 0.000 0.680 256 Q CA 0.213 55.967 55.803 -0.081 0.000 0.748 256 Q CB 0.559 29.251 28.738 -0.076 0.000 1.198 256 Q HN 0.527 nan 8.270 nan 0.000 0.387 257 D N -0.832 119.360 120.400 -0.346 0.000 2.489 257 D HA 0.151 4.790 4.640 -0.002 0.000 0.343 257 D C 1.079 177.084 176.300 -0.491 0.000 1.295 257 D CA 0.574 54.429 54.000 -0.240 0.000 0.908 257 D CB -0.001 40.781 40.800 -0.030 0.000 1.382 257 D HN 0.362 nan 8.370 nan 0.000 0.468 258 G N 0.880 109.036 108.800 -1.072 0.000 2.168 258 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.257 258 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.257 258 G C 1.127 175.951 174.900 -0.126 0.000 0.997 258 G CA 1.060 45.777 45.100 -0.638 0.000 0.708 258 G HN 0.936 nan 8.290 nan 0.000 0.520 259 S N -1.924 113.732 115.700 -0.074 0.000 2.561 259 S HA 0.440 4.909 4.470 -0.002 0.000 0.225 259 S C 0.741 175.392 174.600 0.084 0.000 0.977 259 S CA 0.807 59.019 58.200 0.019 0.000 0.926 259 S CB 0.692 63.904 63.200 0.019 0.000 0.769 259 S HN 0.903 nan 8.310 nan 0.000 0.533 260 V N 2.012 122.024 119.914 0.163 0.000 2.656 260 V HA 0.398 4.517 4.120 -0.002 0.000 0.307 260 V C -0.893 175.387 176.094 0.310 0.000 1.051 260 V CA -1.032 61.411 62.300 0.239 0.000 0.893 260 V CB 1.855 33.880 31.823 0.337 0.000 0.999 260 V HN 0.199 nan 8.190 nan 0.000 0.426 261 D N 2.495 122.982 120.400 0.146 0.000 2.338 261 D HA 0.219 4.858 4.640 -0.002 0.000 0.255 261 D C 0.125 176.431 176.300 0.011 0.000 1.237 261 D CA 0.154 54.214 54.000 0.099 0.000 0.883 261 D CB 0.735 41.528 40.800 -0.012 0.000 1.087 261 D HN 0.364 nan 8.370 nan 0.000 0.485 262 F N 1.359 121.342 119.950 0.054 0.000 2.727 262 F HA 0.274 4.800 4.527 -0.002 0.000 0.302 262 F C 2.019 177.904 175.800 0.141 0.000 1.097 262 F CA -0.230 57.846 58.000 0.128 0.000 1.330 262 F CB 0.598 39.765 39.000 0.278 0.000 1.084 262 F HN 0.461 nan 8.300 nan 0.000 0.578 263 G N 2.225 111.161 108.800 0.226 0.000 2.916 263 G HA2 0.307 4.266 3.960 -0.002 0.000 0.280 263 G HA3 0.307 4.266 3.960 -0.002 0.000 0.280 263 G C 0.268 175.332 174.900 0.274 0.000 0.758 263 G CA -0.315 44.939 45.100 0.257 0.000 1.993 263 G HN 0.099 nan 8.290 nan 0.000 0.564 264 R N 0.644 121.297 120.500 0.255 0.000 2.919 264 R HA 0.468 4.807 4.340 -0.002 0.000 0.260 264 R C -0.067 176.302 176.300 0.114 0.000 1.067 264 R CA -0.944 55.188 56.100 0.053 0.000 1.003 264 R CB 2.142 32.145 30.300 -0.494 0.000 1.192 264 R HN 0.236 nan 8.270 nan 0.000 0.488 265 K N 0.203 120.570 120.400 -0.054 0.000 2.362 265 K HA 0.087 4.406 4.320 -0.002 0.000 0.245 265 K C 0.904 177.626 176.600 0.204 0.000 1.040 265 K CA -0.596 55.636 56.287 -0.091 0.000 0.961 265 K CB 0.637 33.043 32.500 -0.158 0.000 1.252 265 K HN 0.526 nan 8.250 nan 0.000 0.503 266 W N 1.682 123.004 121.300 0.037 0.000 2.355 266 W HA -0.246 4.413 4.660 -0.002 0.000 0.309 266 W C 1.389 178.018 176.519 0.182 0.000 1.206 266 W CA 2.279 59.714 57.345 0.149 0.000 1.284 266 W CB -0.184 29.340 29.460 0.106 0.000 1.145 266 W HN 0.744 nan 8.180 nan 0.000 0.502 267 D N -0.477 120.099 120.400 0.293 0.000 2.097 267 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 267 D C -0.708 175.649 176.300 0.096 0.000 0.989 267 D CA 1.927 56.035 54.000 0.180 0.000 0.827 267 D CB -1.206 39.693 40.800 0.165 0.000 0.966 267 D HN -0.014 nan 8.370 nan 0.000 0.456 268 P HA -0.152 nan 4.420 nan 0.000 0.216 268 P C 0.883 178.293 177.300 0.183 0.000 1.153 268 P CA 1.230 64.378 63.100 0.079 0.000 0.858 268 P CB -0.163 31.477 31.700 -0.100 0.000 0.789 269 Y N -0.095 120.268 120.300 0.106 0.000 2.293 269 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 269 Y C 2.548 178.342 175.900 -0.176 0.000 1.137 269 Y CA 1.387 59.498 58.100 0.019 0.000 1.202 269 Y CB -0.481 37.886 38.460 -0.156 0.000 0.990 269 Y HN -0.104 nan 8.280 nan 0.000 0.537 270 K N -0.196 120.107 120.400 -0.161 0.000 2.026 270 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 270 K C 1.829 178.378 176.600 -0.084 0.000 1.048 270 K CA 1.577 57.737 56.287 -0.212 0.000 0.929 270 K CB 0.041 32.481 32.500 -0.099 0.000 0.713 270 K HN 0.202 nan 8.250 nan 0.000 0.439 271 Q N -0.315 119.479 119.800 -0.011 0.000 2.250 271 Q HA 0.133 4.472 4.340 -0.002 0.000 0.200 271 Q C 0.560 176.536 176.000 -0.040 0.000 0.941 271 Q CA 0.994 56.787 55.803 -0.016 0.000 0.872 271 Q CB 0.783 29.533 28.738 0.021 0.000 0.965 271 Q HN 0.524 nan 8.270 nan 0.000 0.480 272 G N 1.228 110.038 108.800 0.018 0.000 2.675 272 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.686 272 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.686 272 G C -0.734 174.181 174.900 0.026 0.000 1.215 272 G CA -0.369 44.699 45.100 -0.053 0.000 0.777 272 G HN 0.217 nan 8.290 nan 0.000 0.638 273 F N -0.937 118.984 119.950 -0.048 0.000 2.745 273 F HA 0.944 5.470 4.527 -0.001 0.000 0.316 273 F C 0.775 176.543 175.800 -0.054 0.000 1.155 273 F CA -0.224 57.713 58.000 -0.105 0.000 0.937 273 F CB 1.028 39.893 39.000 -0.226 0.000 1.361 273 F HN 2.514 nan 8.300 nan 0.000 0.472 274 G N 1.171 110.099 108.800 0.213 0.000 2.627 274 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.214 274 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.214 274 G C -1.971 172.984 174.900 0.092 0.000 1.331 274 G CA -0.732 44.469 45.100 0.169 0.000 0.891 274 G HN 0.997 nan 8.290 nan 0.000 0.539 275 N N 0.265 119.030 118.700 0.108 0.000 2.417 275 N HA 0.399 5.138 4.740 -0.002 0.000 0.274 275 N C 1.443 176.906 175.510 -0.078 0.000 0.987 275 N CA -0.109 52.949 53.050 0.014 0.000 0.912 275 N CB 2.030 40.541 38.487 0.040 0.000 1.177 275 N HN 0.389 nan 8.380 nan 0.000 0.490 276 V N 1.080 120.799 119.914 -0.325 0.000 2.295 276 V HA -0.062 4.057 4.120 -0.002 0.000 0.246 276 V C 1.030 177.044 176.094 -0.134 0.000 1.049 276 V CA 1.750 63.675 62.300 -0.625 0.000 1.024 276 V CB -0.411 31.117 31.823 -0.492 0.000 0.648 276 V HN 0.842 nan 8.190 nan 0.000 0.447 277 A N -0.974 121.828 122.820 -0.030 0.000 2.612 277 A HA 0.705 5.024 4.320 -0.002 0.000 0.293 277 A C -0.365 177.237 177.584 0.029 0.000 1.075 277 A CA 0.170 52.241 52.037 0.058 0.000 0.680 277 A CB 1.621 20.738 19.000 0.196 0.000 1.279 277 A HN 0.300 nan 8.150 nan 0.000 0.411 278 T N -1.272 113.299 114.554 0.029 0.000 2.901 278 T HA 0.619 4.968 4.350 -0.002 0.000 0.293 278 T C -0.367 174.331 174.700 -0.004 0.000 1.084 278 T CA -0.859 61.245 62.100 0.006 0.000 1.008 278 T CB 0.982 69.848 68.868 -0.004 0.000 1.170 278 T HN 0.556 nan 8.240 nan 0.000 0.509 279 N N 1.300 119.979 118.700 -0.034 0.000 2.483 279 N HA 0.312 5.051 4.740 -0.002 0.000 0.264 279 N C -0.155 175.295 175.510 -0.101 0.000 1.197 279 N CA 0.017 53.017 53.050 -0.082 0.000 0.927 279 N CB 0.476 38.912 38.487 -0.085 0.000 1.065 279 N HN 0.643 nan 8.380 nan 0.000 0.461 280 T N 1.096 115.544 114.554 -0.176 0.000 2.901 280 T HA 0.041 4.390 4.350 -0.002 0.000 0.301 280 T C -0.202 174.403 174.700 -0.158 0.000 1.012 280 T CA -0.485 61.519 62.100 -0.161 0.000 1.135 280 T CB 0.360 69.093 68.868 -0.225 0.000 0.936 280 T HN 0.329 nan 8.240 nan 0.000 0.539 281 D N 2.287 122.631 120.400 -0.094 0.000 2.502 281 D HA 0.248 4.887 4.640 -0.002 0.000 0.249 281 D C 1.477 177.728 176.300 -0.082 0.000 1.188 281 D CA 1.421 55.378 54.000 -0.072 0.000 0.890 281 D CB 0.077 40.852 40.800 -0.043 0.000 1.140 281 D HN 0.967 nan 8.370 nan 0.000 0.505 282 G N 2.199 110.951 108.800 -0.080 0.000 2.159 282 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.256 282 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.256 282 G C 0.289 175.132 174.900 -0.096 0.000 0.977 282 G CA 0.059 45.117 45.100 -0.069 0.000 0.652 282 G HN 0.433 nan 8.290 nan 0.000 0.531 283 K N 0.364 120.660 120.400 -0.173 0.000 2.156 283 K HA 0.319 4.638 4.320 -0.002 0.000 0.254 283 K C 1.112 177.571 176.600 -0.236 0.000 0.950 283 K CA -0.275 55.849 56.287 -0.273 0.000 0.849 283 K CB 1.051 33.165 32.500 -0.643 0.000 1.100 283 K HN 0.423 nan 8.250 nan 0.000 0.434 284 N N 0.648 119.276 118.700 -0.120 0.000 2.461 284 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 284 N C -0.301 175.229 175.510 0.033 0.000 1.134 284 N CA 0.063 53.101 53.050 -0.020 0.000 0.878 284 N CB -0.088 38.425 38.487 0.043 0.000 0.972 284 N HN 0.498 nan 8.380 nan 0.000 0.456 285 Y N -1.807 118.475 120.300 -0.030 0.000 2.570 285 Y HA 0.607 5.156 4.550 -0.001 0.000 0.345 285 Y C -0.714 175.170 175.900 -0.026 0.000 1.014 285 Y CA -1.819 56.254 58.100 -0.046 0.000 1.063 285 Y CB 0.738 39.153 38.460 -0.075 0.000 1.272 285 Y HN -0.173 nan 8.280 nan 0.000 0.477 286 c N 3.036 121.704 118.600 0.115 0.000 2.145 286 c HA 0.412 4.981 4.570 -0.002 0.000 0.374 286 c C 1.552 175.769 174.090 0.212 0.000 1.035 286 c CA 0.175 56.554 56.329 0.083 0.000 1.431 286 c CB -0.993 41.559 42.510 0.069 0.000 1.789 286 c HN 1.142 nan 8.230 nan 0.000 0.483 287 G N 2.070 110.992 108.800 0.203 0.000 2.939 287 G HA2 0.198 4.157 3.960 -0.002 0.000 0.210 287 G HA3 0.198 4.157 3.960 -0.002 0.000 0.210 287 G C 0.403 175.515 174.900 0.354 0.000 1.160 287 G CA 0.132 45.434 45.100 0.337 0.000 0.770 287 G HN 0.629 nan 8.290 nan 0.000 0.543 288 L N 2.115 123.460 121.223 0.203 0.000 2.295 288 L HA 0.376 4.715 4.340 -0.002 0.000 0.285 288 L C -2.123 174.693 176.870 -0.089 0.000 1.035 288 L CA -2.288 52.591 54.840 0.065 0.000 0.806 288 L CB 2.149 44.212 42.059 0.008 0.000 1.214 288 L HN -0.107 nan 8.230 nan 0.000 0.426 289 P HA 0.143 nan 4.420 nan 0.000 0.275 289 P C -0.261 176.943 177.300 -0.160 0.000 1.228 289 P CA -0.118 62.620 63.100 -0.603 0.000 0.786 289 P CB 1.270 32.428 31.700 -0.903 0.000 0.927 290 G N 1.379 110.179 108.800 0.000 0.000 2.613 290 G HA2 0.307 4.266 3.960 -0.002 0.000 0.303 290 G HA3 0.307 4.266 3.960 -0.002 0.000 0.303 290 G C -0.795 174.217 174.900 0.186 0.000 1.312 290 G CA -0.654 44.493 45.100 0.078 0.000 1.036 290 G HN 0.448 nan 8.290 nan 0.000 0.513 291 E N -0.190 120.130 120.200 0.200 0.000 2.229 291 E HA 0.438 4.787 4.350 -0.002 0.000 0.283 291 E C -1.247 175.617 176.600 0.440 0.000 1.030 291 E CA -0.030 56.548 56.400 0.296 0.000 0.836 291 E CB 1.302 31.179 29.700 0.295 0.000 1.068 291 E HN 0.494 nan 8.360 nan 0.000 0.401 292 Y N 0.397 120.855 120.300 0.264 0.000 2.689 292 Y HA 0.463 5.012 4.550 -0.002 0.000 0.333 292 Y C -1.972 173.972 175.900 0.073 0.000 1.208 292 Y CA -1.446 56.687 58.100 0.055 0.000 1.055 292 Y CB 1.095 39.535 38.460 -0.033 0.000 1.304 292 Y HN 0.576 nan 8.280 nan 0.000 0.455 293 W N 5.567 126.521 121.300 -0.578 0.000 2.538 293 W HA 0.370 5.029 4.660 -0.001 0.000 0.322 293 W C -0.322 176.011 176.519 -0.310 0.000 1.028 293 W CA -1.007 55.984 57.345 -0.589 0.000 1.228 293 W CB 2.233 30.985 29.460 -1.180 0.000 1.356 293 W HN 0.904 nan 8.180 nan 0.000 0.452 294 L N 5.380 126.300 121.223 -0.505 0.000 2.042 294 L HA 0.141 4.480 4.340 -0.002 0.000 0.210 294 L C 0.851 177.497 176.870 -0.374 0.000 1.076 294 L CA 2.765 57.463 54.840 -0.236 0.000 0.749 294 L CB -0.718 41.238 42.059 -0.171 0.000 0.893 294 L HN 0.663 nan 8.230 nan 0.000 0.432 295 G N -1.887 106.533 108.800 -0.633 0.000 2.653 295 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.656 295 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.656 295 G C -0.015 174.681 174.900 -0.339 0.000 1.419 295 G CA -0.053 44.870 45.100 -0.296 0.000 0.862 295 G HN 0.238 nan 8.290 nan 0.000 0.639 296 N N 0.143 118.658 118.700 -0.307 0.000 2.104 296 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 296 N C 1.453 176.701 175.510 -0.437 0.000 1.024 296 N CA 1.425 54.070 53.050 -0.674 0.000 0.853 296 N CB 0.050 37.462 38.487 -1.791 0.000 1.008 296 N HN 0.559 nan 8.380 nan 0.000 0.424 297 D N 0.881 121.148 120.400 -0.222 0.000 2.097 297 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 297 D C 1.749 178.019 176.300 -0.051 0.000 0.984 297 D CA 1.129 55.132 54.000 0.006 0.000 0.826 297 D CB -0.032 40.785 40.800 0.029 0.000 0.973 297 D HN 0.231 nan 8.370 nan 0.000 0.460 298 K N 0.235 120.543 120.400 -0.153 0.000 2.026 298 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 298 K C 2.328 178.888 176.600 -0.066 0.000 1.048 298 K CA 0.670 56.859 56.287 -0.163 0.000 0.929 298 K CB -0.090 32.178 32.500 -0.387 0.000 0.713 298 K HN 0.115 nan 8.250 nan 0.000 0.439 299 I N 0.576 121.071 120.570 -0.126 0.000 2.127 299 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 299 I C 2.638 178.727 176.117 -0.045 0.000 1.075 299 I CA 1.164 62.418 61.300 -0.078 0.000 1.334 299 I CB -0.429 37.494 38.000 -0.127 0.000 1.040 299 I HN 0.191 nan 8.210 nan 0.000 0.405 300 S N 0.203 115.886 115.700 -0.028 0.000 2.359 300 S HA -0.319 4.150 4.470 -0.002 0.000 0.223 300 S C 2.147 176.748 174.600 0.002 0.000 1.039 300 S CA 1.947 60.156 58.200 0.014 0.000 1.042 300 S CB -0.366 62.920 63.200 0.142 0.000 0.915 300 S HN 0.435 nan 8.310 nan 0.000 0.439 301 Q N 0.436 120.251 119.800 0.025 0.000 2.124 301 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 301 Q C 2.276 178.294 176.000 0.030 0.000 0.977 301 Q CA 1.430 57.254 55.803 0.035 0.000 0.850 301 Q CB -0.469 28.303 28.738 0.056 0.000 0.901 301 Q HN 0.655 nan 8.270 nan 0.000 0.429 302 L N 0.475 121.722 121.223 0.039 0.000 2.046 302 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 302 L C 2.638 179.514 176.870 0.010 0.000 1.077 302 L CA 1.890 56.758 54.840 0.047 0.000 0.747 302 L CB -0.702 41.407 42.059 0.083 0.000 0.896 302 L HN 0.346 nan 8.230 nan 0.000 0.432 303 T N -3.117 111.408 114.554 -0.047 0.000 2.995 303 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 303 T C 1.799 176.446 174.700 -0.088 0.000 1.091 303 T CA 0.688 62.719 62.100 -0.115 0.000 1.128 303 T CB -0.195 68.456 68.868 -0.362 0.000 0.891 303 T HN 0.295 nan 8.240 nan 0.000 0.492 304 R N -0.367 120.099 120.500 -0.058 0.000 2.334 304 R HA 0.429 4.768 4.340 -0.002 0.000 0.216 304 R C 2.112 178.401 176.300 -0.019 0.000 0.905 304 R CA -0.066 56.010 56.100 -0.040 0.000 1.064 304 R CB -0.175 30.108 30.300 -0.028 0.000 1.046 304 R HN 0.390 nan 8.270 nan 0.000 0.508 305 M N -0.120 119.475 119.600 -0.010 0.000 2.229 305 M HA -0.015 4.464 4.480 -0.002 0.000 0.264 305 M C 0.919 177.212 176.300 -0.013 0.000 1.063 305 M CA 1.221 56.519 55.300 -0.003 0.000 1.114 305 M CB 0.285 32.890 32.600 0.008 0.000 1.387 305 M HN 0.278 nan 8.290 nan 0.000 0.420 306 G N -1.332 107.456 108.800 -0.020 0.000 2.342 306 G HA2 0.321 4.280 3.960 -0.002 0.000 0.297 306 G HA3 0.321 4.280 3.960 -0.002 0.000 0.297 306 G C -3.138 171.745 174.900 -0.028 0.000 1.313 306 G CA -1.103 43.976 45.100 -0.035 0.000 0.830 306 G HN -0.177 nan 8.290 nan 0.000 0.506 307 P HA 0.337 nan 4.420 nan 0.000 0.262 307 P C -0.481 176.863 177.300 0.074 0.000 1.182 307 P CA 0.584 63.691 63.100 0.012 0.000 0.761 307 P CB 0.790 32.520 31.700 0.051 0.000 0.795 308 T N 2.284 116.897 114.554 0.098 0.000 2.928 308 T HA 0.318 4.667 4.350 -0.002 0.000 0.296 308 T C -0.412 174.444 174.700 0.260 0.000 1.000 308 T CA -0.838 61.367 62.100 0.175 0.000 0.989 308 T CB 1.145 70.093 68.868 0.134 0.000 1.005 308 T HN 0.409 nan 8.240 nan 0.000 0.442 309 E N 2.531 122.944 120.200 0.355 0.000 2.248 309 E HA 0.711 5.060 4.350 -0.002 0.000 0.272 309 E C -1.037 175.844 176.600 0.469 0.000 1.008 309 E CA -1.066 55.597 56.400 0.438 0.000 0.856 309 E CB 1.462 31.529 29.700 0.612 0.000 1.120 309 E HN 0.321 nan 8.360 nan 0.000 0.397 310 L N 2.710 124.145 121.223 0.352 0.000 2.362 310 L HA 0.465 4.804 4.340 -0.002 0.000 0.275 310 L C -1.771 175.027 176.870 -0.120 0.000 0.998 310 L CA -0.989 53.908 54.840 0.094 0.000 0.820 310 L CB 1.790 43.671 42.059 -0.295 0.000 1.270 310 L HN 0.674 nan 8.230 nan 0.000 0.415 311 L N 6.317 127.331 121.223 -0.348 0.000 2.343 311 L HA 0.646 4.985 4.340 -0.002 0.000 0.278 311 L C -1.334 175.273 176.870 -0.438 0.000 0.996 311 L CA -0.099 54.327 54.840 -0.690 0.000 0.831 311 L CB 1.248 42.521 42.059 -1.311 0.000 1.232 311 L HN 0.572 nan 8.230 nan 0.000 0.413 312 I N 4.367 124.744 120.570 -0.322 0.000 2.377 312 I HA 0.451 4.620 4.170 -0.002 0.000 0.293 312 I C -0.265 175.628 176.117 -0.374 0.000 0.987 312 I CA -0.387 60.752 61.300 -0.268 0.000 1.185 312 I CB 1.583 39.488 38.000 -0.159 0.000 1.341 312 I HN 0.613 nan 8.210 nan 0.000 0.455 313 E N 7.383 127.382 120.200 -0.335 0.000 2.266 313 E HA 0.698 5.047 4.350 -0.002 0.000 0.268 313 E C -0.905 175.521 176.600 -0.291 0.000 0.879 313 E CA -0.863 55.333 56.400 -0.340 0.000 0.762 313 E CB 2.702 32.224 29.700 -0.297 0.000 1.199 313 E HN 0.530 nan 8.360 nan 0.000 0.422 314 M N 0.139 119.550 119.600 -0.315 0.000 2.622 314 M HA 0.633 5.112 4.480 -0.002 0.000 0.276 314 M C -1.540 174.679 176.300 -0.135 0.000 1.265 314 M CA -0.772 54.411 55.300 -0.197 0.000 0.850 314 M CB 2.782 35.287 32.600 -0.158 0.000 1.720 314 M HN 0.459 nan 8.290 nan 0.000 0.465 315 E N 1.674 121.884 120.200 0.017 0.000 2.304 315 E HA 0.317 4.666 4.350 -0.002 0.000 0.277 315 E C -1.887 174.805 176.600 0.153 0.000 0.898 315 E CA -0.575 55.877 56.400 0.086 0.000 0.764 315 E CB 2.308 31.979 29.700 -0.050 0.000 1.216 315 E HN 0.824 nan 8.360 nan 0.000 0.419 316 D N 1.709 122.285 120.400 0.294 0.000 2.433 316 D HA 0.055 4.694 4.640 -0.002 0.000 0.255 316 D C 0.364 176.699 176.300 0.059 0.000 1.226 316 D CA -0.304 53.840 54.000 0.240 0.000 1.015 316 D CB 0.335 41.196 40.800 0.101 0.000 1.091 316 D HN 0.521 nan 8.370 nan 0.000 0.527 317 W N -0.947 120.422 121.300 0.116 0.000 2.961 317 W HA 0.172 4.832 4.660 -0.001 0.000 0.240 317 W C 1.908 178.431 176.519 0.008 0.000 1.305 317 W CA -0.051 57.284 57.345 -0.016 0.000 1.465 317 W CB -0.014 29.374 29.460 -0.121 0.000 1.135 317 W HN 0.420 nan 8.180 nan 0.000 0.688 318 K N -0.232 120.281 120.400 0.187 0.000 2.355 318 K HA 0.225 4.544 4.320 -0.002 0.000 0.198 318 K C 1.514 178.161 176.600 0.078 0.000 1.039 318 K CA 0.821 57.180 56.287 0.120 0.000 1.075 318 K CB 0.251 32.809 32.500 0.097 0.000 0.870 318 K HN 0.046 nan 8.250 nan 0.000 0.540 319 G N 1.660 110.497 108.800 0.061 0.000 2.157 319 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.239 319 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.239 319 G C -0.586 174.354 174.900 0.067 0.000 0.982 319 G CA 0.110 45.232 45.100 0.037 0.000 0.650 319 G HN 0.380 nan 8.290 nan 0.000 0.527 320 D N 1.034 121.512 120.400 0.130 0.000 2.382 320 D HA 0.513 5.152 4.640 -0.002 0.000 0.245 320 D C 0.600 177.046 176.300 0.243 0.000 1.120 320 D CA 0.531 54.650 54.000 0.200 0.000 0.890 320 D CB 0.819 41.791 40.800 0.286 0.000 1.201 320 D HN 0.401 nan 8.370 nan 0.000 0.433 321 K N 0.704 121.146 120.400 0.070 0.000 2.378 321 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 321 K C -0.634 175.742 176.600 -0.374 0.000 0.931 321 K CA -0.949 55.257 56.287 -0.135 0.000 0.794 321 K CB 2.317 34.743 32.500 -0.123 0.000 1.181 321 K HN 0.256 nan 8.250 nan 0.000 0.425 322 V N -1.069 118.410 119.914 -0.724 0.000 3.158 322 V HA 0.704 4.823 4.120 -0.002 0.000 0.311 322 V C -1.239 174.485 176.094 -0.617 0.000 1.181 322 V CA -1.038 60.801 62.300 -0.768 0.000 1.054 322 V CB 1.906 32.969 31.823 -1.266 0.000 1.085 322 V HN 0.887 nan 8.190 nan 0.000 0.446 323 K N 1.101 121.194 120.400 -0.511 0.000 2.502 323 K HA 0.906 5.225 4.320 -0.002 0.000 0.257 323 K C -1.179 175.186 176.600 -0.392 0.000 0.938 323 K CA -0.502 55.517 56.287 -0.446 0.000 0.819 323 K CB 2.492 34.787 32.500 -0.341 0.000 1.333 323 K HN 1.451 nan 8.250 nan 0.000 0.434 324 A N 2.429 125.017 122.820 -0.386 0.000 2.291 324 A HA 0.384 4.703 4.320 -0.002 0.000 0.311 324 A C -1.699 175.737 177.584 -0.246 0.000 1.224 324 A CA -0.646 51.264 52.037 -0.210 0.000 0.821 324 A CB 0.359 19.358 19.000 -0.002 0.000 1.172 324 A HN 0.841 nan 8.150 nan 0.000 0.494 325 H N 1.273 120.068 119.070 -0.458 0.000 2.476 325 H HA 0.580 5.135 4.556 -0.002 0.000 0.328 325 H C -1.688 173.365 175.328 -0.458 0.000 1.073 325 H CA -0.289 55.560 56.048 -0.332 0.000 1.229 325 H CB 0.900 30.509 29.762 -0.255 0.000 1.432 325 H HN 0.639 nan 8.280 nan 0.000 0.477 326 Y N 2.920 123.391 120.300 0.284 0.000 2.345 326 Y HA 0.220 4.769 4.550 -0.002 0.000 0.331 326 Y C 1.274 177.324 175.900 0.250 0.000 0.959 326 Y CA -0.438 57.802 58.100 0.232 0.000 1.204 326 Y CB 1.976 40.528 38.460 0.152 0.000 1.135 326 Y HN 0.933 nan 8.280 nan 0.000 0.477 327 G N 2.267 111.201 108.800 0.222 0.000 2.462 327 G HA2 0.021 3.980 3.960 -0.002 0.000 0.220 327 G HA3 0.021 3.980 3.960 -0.002 0.000 0.220 327 G C 0.662 175.439 174.900 -0.205 0.000 1.121 327 G CA 0.752 45.850 45.100 -0.003 0.000 0.758 327 G HN 0.802 nan 8.290 nan 0.000 0.559 328 G N -1.174 107.605 108.800 -0.034 0.000 2.513 328 G HA2 0.529 4.488 3.960 -0.002 0.000 0.317 328 G HA3 0.529 4.488 3.960 -0.002 0.000 0.317 328 G C -1.907 173.104 174.900 0.186 0.000 1.277 328 G CA -0.729 44.362 45.100 -0.016 0.000 0.955 328 G HN 0.219 nan 8.290 nan 0.000 0.484 329 F N 2.297 122.229 119.950 -0.029 0.000 2.722 329 F HA 0.594 5.120 4.527 -0.002 0.000 0.336 329 F C -0.466 175.301 175.800 -0.055 0.000 1.216 329 F CA -0.891 57.080 58.000 -0.047 0.000 1.065 329 F CB 1.695 40.700 39.000 0.009 0.000 1.325 329 F HN 0.690 nan 8.300 nan 0.000 0.524 330 T N 2.761 117.025 114.554 -0.483 0.000 2.876 330 T HA 0.831 5.180 4.350 -0.002 0.000 0.289 330 T C -1.603 172.736 174.700 -0.601 0.000 1.014 330 T CA -0.852 60.930 62.100 -0.530 0.000 0.986 330 T CB 1.774 70.500 68.868 -0.236 0.000 1.021 330 T HN 0.438 nan 8.240 nan 0.000 0.458 331 V N 3.620 123.249 119.914 -0.475 0.000 2.407 331 V HA 0.395 4.514 4.120 -0.002 0.000 0.291 331 V C -0.083 176.014 176.094 0.004 0.000 1.018 331 V CA -0.903 61.286 62.300 -0.185 0.000 0.842 331 V CB 1.584 33.361 31.823 -0.077 0.000 0.996 331 V HN 0.890 nan 8.190 nan 0.000 0.426 332 Q N 2.806 122.661 119.800 0.092 0.000 2.584 332 Q HA 0.194 4.533 4.340 -0.002 0.000 0.218 332 Q C 0.366 176.476 176.000 0.183 0.000 1.079 332 Q CA -0.124 55.747 55.803 0.113 0.000 1.008 332 Q CB 0.497 29.305 28.738 0.116 0.000 1.267 332 Q HN 0.939 nan 8.270 nan 0.000 0.586 333 N N -0.901 117.858 118.700 0.099 0.000 2.327 333 N HA -0.071 4.668 4.740 -0.002 0.000 0.257 333 N C 0.697 176.083 175.510 -0.206 0.000 1.281 333 N CA -0.087 52.997 53.050 0.058 0.000 0.942 333 N CB 0.351 38.861 38.487 0.039 0.000 1.199 333 N HN 0.645 nan 8.380 nan 0.000 0.532 334 E N -0.795 119.190 120.200 -0.357 0.000 2.077 334 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 334 E C 1.716 178.160 176.600 -0.259 0.000 0.989 334 E CA 1.278 57.280 56.400 -0.665 0.000 0.800 334 E CB -0.366 29.205 29.700 -0.215 0.000 0.746 334 E HN 0.682 nan 8.360 nan 0.000 0.452 335 A N 1.140 123.889 122.820 -0.119 0.000 1.978 335 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 335 A C 1.645 179.188 177.584 -0.068 0.000 1.170 335 A CA 1.368 53.362 52.037 -0.072 0.000 0.636 335 A CB -0.324 18.654 19.000 -0.036 0.000 0.810 335 A HN 0.234 nan 8.150 nan 0.000 0.448 336 N N -0.351 118.325 118.700 -0.041 0.000 2.313 336 N HA 0.095 4.834 4.740 -0.002 0.000 0.207 336 N C -0.417 175.169 175.510 0.127 0.000 1.141 336 N CA 0.285 53.364 53.050 0.048 0.000 0.830 336 N CB 0.212 38.759 38.487 0.100 0.000 1.008 336 N HN 0.438 nan 8.380 nan 0.000 0.481 337 K N -0.373 120.033 120.400 0.010 0.000 3.088 337 K HA -0.244 4.075 4.320 -0.002 0.000 0.273 337 K C -0.773 176.121 176.600 0.490 0.000 1.111 337 K CA 0.315 56.714 56.287 0.188 0.000 0.803 337 K CB -2.127 30.373 32.500 -0.001 0.000 1.226 337 K HN 0.216 nan 8.250 nan 0.000 0.485 338 Y N -1.981 118.569 120.300 0.416 0.000 3.721 338 Y HA -0.334 4.215 4.550 -0.002 0.000 0.218 338 Y C 0.908 177.135 175.900 0.546 0.000 1.188 338 Y CA 1.310 59.641 58.100 0.384 0.000 1.607 338 Y CB -2.335 36.270 38.460 0.242 0.000 1.496 338 Y HN 0.549 nan 8.280 nan 0.000 0.626 339 Q N 0.903 121.043 119.800 0.566 0.000 2.310 339 Q HA 0.182 4.521 4.340 -0.002 0.000 0.315 339 Q C 0.172 176.233 176.000 0.102 0.000 1.081 339 Q CA 0.267 56.282 55.803 0.353 0.000 0.981 339 Q CB 0.415 29.283 28.738 0.216 0.000 1.184 339 Q HN 0.595 nan 8.270 nan 0.000 0.389 340 I N 2.485 122.960 120.570 -0.157 0.000 2.525 340 I HA 0.392 4.561 4.170 -0.002 0.000 0.301 340 I C -1.012 174.924 176.117 -0.301 0.000 0.992 340 I CA -0.295 60.733 61.300 -0.452 0.000 1.162 340 I CB 1.790 39.067 38.000 -1.205 0.000 1.332 340 I HN 0.613 nan 8.210 nan 0.000 0.458 341 S N 6.612 122.167 115.700 -0.243 0.000 2.619 341 S HA 0.701 5.170 4.470 -0.002 0.000 0.280 341 S C -1.199 173.353 174.600 -0.081 0.000 1.150 341 S CA -0.535 57.573 58.200 -0.154 0.000 0.978 341 S CB 1.266 64.396 63.200 -0.117 0.000 1.041 341 S HN 0.537 nan 8.310 nan 0.000 0.485 342 V N 2.874 122.740 119.914 -0.080 0.000 2.876 342 V HA 0.900 5.019 4.120 -0.002 0.000 0.312 342 V C -0.734 175.387 176.094 0.045 0.000 1.085 342 V CA -0.947 61.334 62.300 -0.031 0.000 0.945 342 V CB 1.638 33.251 31.823 -0.350 0.000 1.017 342 V HN 0.972 nan 8.190 nan 0.000 0.428 343 N N 0.837 119.628 118.700 0.152 0.000 3.316 343 N HA 0.439 5.178 4.740 -0.002 0.000 0.300 343 N C -0.803 174.846 175.510 0.231 0.000 1.567 343 N CA -0.794 52.362 53.050 0.176 0.000 0.821 343 N CB 0.715 39.239 38.487 0.062 0.000 1.748 343 N HN 0.741 nan 8.380 nan 0.000 0.603 344 K N -0.932 119.556 120.400 0.146 0.000 3.689 344 K HA -0.271 4.048 4.320 -0.002 0.000 0.276 344 K C -1.204 175.462 176.600 0.110 0.000 0.932 344 K CA 0.330 56.670 56.287 0.088 0.000 0.758 344 K CB -1.746 30.739 32.500 -0.025 0.000 1.500 344 K HN 0.544 nan 8.250 nan 0.000 0.448 345 Y N 2.152 122.466 120.300 0.024 0.000 2.346 345 Y HA 0.197 4.747 4.550 -0.001 0.000 0.330 345 Y C 0.522 176.346 175.900 -0.126 0.000 1.178 345 Y CA 0.052 58.059 58.100 -0.154 0.000 1.331 345 Y CB 0.701 39.090 38.460 -0.117 0.000 1.253 345 Y HN 0.376 nan 8.280 nan 0.000 0.529 346 R N 3.635 123.448 120.500 -1.146 0.000 2.692 346 R HA 0.831 5.170 4.340 -0.002 0.000 0.269 346 R C -1.057 174.557 176.300 -1.144 0.000 1.030 346 R CA -0.412 55.065 56.100 -1.038 0.000 0.882 346 R CB 1.443 31.476 30.300 -0.446 0.000 1.250 346 R HN 1.119 nan 8.270 nan 0.000 0.465 347 G N -0.147 108.231 108.800 -0.703 0.000 2.320 347 G HA2 0.121 4.080 3.960 -0.002 0.000 0.274 347 G HA3 0.121 4.080 3.960 -0.002 0.000 0.274 347 G C -0.111 174.676 174.900 -0.189 0.000 1.324 347 G CA -0.077 44.784 45.100 -0.399 0.000 0.957 347 G HN 0.913 nan 8.290 nan 0.000 0.481 348 T N -2.716 111.738 114.554 -0.166 0.000 2.986 348 T HA 0.566 4.915 4.350 -0.002 0.000 0.264 348 T C 1.998 176.585 174.700 -0.188 0.000 0.964 348 T CA 1.382 63.395 62.100 -0.145 0.000 0.895 348 T CB 0.828 69.567 68.868 -0.216 0.000 1.163 348 T HN 1.677 nan 8.240 nan 0.000 0.517 349 A N 1.528 124.216 122.820 -0.220 0.000 2.072 349 A HA 0.647 4.966 4.320 -0.002 0.000 0.216 349 A C 1.479 179.197 177.584 0.224 0.000 1.156 349 A CA 0.560 52.419 52.037 -0.296 0.000 0.701 349 A CB -0.854 17.711 19.000 -0.725 0.000 0.816 349 A HN 1.559 nan 8.150 nan 0.000 0.458 350 G N -0.757 108.250 108.800 0.346 0.000 2.788 350 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 350 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 350 G C -0.374 174.687 174.900 0.268 0.000 1.147 350 G CA -0.174 45.127 45.100 0.335 0.000 0.755 350 G HN 0.490 nan 8.290 nan 0.000 0.634 351 N N 1.209 119.733 118.700 -0.292 0.000 3.103 351 N HA 0.353 5.092 4.740 -0.002 0.000 0.305 351 N C 1.850 177.311 175.510 -0.081 0.000 1.232 351 N CA 0.532 53.274 53.050 -0.514 0.000 1.190 351 N CB -0.113 37.848 38.487 -0.877 0.000 1.461 351 N HN 0.900 nan 8.380 nan 0.000 0.538 352 A N 2.344 125.173 122.820 0.014 0.000 1.902 352 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 352 A C 1.978 179.530 177.584 -0.055 0.000 1.181 352 A CA 0.964 52.858 52.037 -0.238 0.000 0.623 352 A CB -0.262 18.149 19.000 -0.982 0.000 0.818 352 A HN 0.596 nan 8.150 nan 0.000 0.443 353 L N -1.797 119.466 121.223 0.066 0.000 2.109 353 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 353 L C 2.663 179.545 176.870 0.019 0.000 1.086 353 L CA 1.410 56.297 54.840 0.080 0.000 0.760 353 L CB -0.462 41.526 42.059 -0.120 0.000 0.910 353 L HN 0.419 nan 8.230 nan 0.000 0.437 354 M N -1.311 118.310 119.600 0.034 0.000 2.534 354 M HA -0.005 4.474 4.480 -0.002 0.000 0.263 354 M C 0.898 177.182 176.300 -0.026 0.000 1.152 354 M CA 0.843 56.148 55.300 0.009 0.000 1.145 354 M CB 0.184 32.831 32.600 0.077 0.000 1.333 354 M HN 0.059 nan 8.290 nan 0.000 0.477 355 D N -0.233 120.141 120.400 -0.043 0.000 2.454 355 D HA 0.292 4.931 4.640 -0.002 0.000 0.219 355 D C 0.933 177.192 176.300 -0.069 0.000 1.081 355 D CA 0.890 54.857 54.000 -0.055 0.000 0.867 355 D CB 0.713 41.479 40.800 -0.057 0.000 1.054 355 D HN 0.331 nan 8.370 nan 0.000 0.500 356 G N 0.948 109.699 108.800 -0.082 0.000 2.728 356 G HA2 0.060 4.019 3.960 -0.002 0.000 0.294 356 G HA3 0.060 4.019 3.960 -0.002 0.000 0.294 356 G C -0.103 174.744 174.900 -0.089 0.000 1.342 356 G CA -0.492 44.546 45.100 -0.104 0.000 0.866 356 G HN 0.456 nan 8.290 nan 0.000 0.534 357 A N 0.047 122.812 122.820 -0.093 0.000 2.491 357 A HA 0.612 4.931 4.320 -0.002 0.000 0.261 357 A C 1.782 179.342 177.584 -0.040 0.000 1.101 357 A CA 1.215 53.208 52.037 -0.074 0.000 0.772 357 A CB 0.098 19.045 19.000 -0.088 0.000 1.043 357 A HN 2.343 nan 8.150 nan 0.000 0.501 358 S N 2.097 117.788 115.700 -0.014 0.000 2.419 358 S HA -0.242 4.228 4.470 -0.002 0.000 0.233 358 S C 1.605 176.209 174.600 0.006 0.000 1.016 358 S CA 1.278 59.481 58.200 0.005 0.000 0.974 358 S CB -0.297 62.923 63.200 0.033 0.000 0.786 358 S HN 0.894 nan 8.310 nan 0.000 0.492 359 Q N 0.957 120.759 119.800 0.004 0.000 2.435 359 Q HA 0.194 4.533 4.340 -0.002 0.000 0.207 359 Q C 0.575 176.574 176.000 -0.002 0.000 0.956 359 Q CA 0.274 56.081 55.803 0.006 0.000 0.917 359 Q CB -0.456 28.289 28.738 0.011 0.000 0.997 359 Q HN 0.538 nan 8.270 nan 0.000 0.497 360 L N 1.194 122.409 121.223 -0.013 0.000 2.375 360 L HA 0.454 4.793 4.340 -0.002 0.000 0.268 360 L C 0.196 177.058 176.870 -0.013 0.000 1.058 360 L CA -0.681 54.150 54.840 -0.015 0.000 0.803 360 L CB 1.281 43.323 42.059 -0.029 0.000 1.212 360 L HN 0.053 nan 8.230 nan 0.000 0.451 361 M N 0.548 120.142 119.600 -0.009 0.000 2.591 361 M HA 0.505 4.985 4.480 -0.002 0.000 0.306 361 M C 0.502 176.796 176.300 -0.010 0.000 1.190 361 M CA -0.373 54.922 55.300 -0.008 0.000 0.889 361 M CB 1.347 33.946 32.600 -0.002 0.000 1.728 361 M HN 0.792 nan 8.290 nan 0.000 0.458 362 G N 2.352 111.145 108.800 -0.012 0.000 2.566 362 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.280 362 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.280 362 G C 0.646 175.534 174.900 -0.021 0.000 1.225 362 G CA 0.574 45.666 45.100 -0.013 0.000 0.966 362 G HN 0.883 nan 8.290 nan 0.000 0.560 363 E N 1.309 121.497 120.200 -0.020 0.000 2.331 363 E HA -0.148 4.201 4.350 -0.002 0.000 0.199 363 E C 1.815 178.391 176.600 -0.040 0.000 1.008 363 E CA 1.589 57.969 56.400 -0.032 0.000 0.843 363 E CB -0.439 29.246 29.700 -0.025 0.000 0.761 363 E HN 0.577 nan 8.360 nan 0.000 0.507 364 N N 1.348 120.034 118.700 -0.024 0.000 2.188 364 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 364 N C 1.948 177.431 175.510 -0.045 0.000 1.018 364 N CA 0.906 53.943 53.050 -0.022 0.000 0.858 364 N CB -0.324 38.162 38.487 -0.002 0.000 0.989 364 N HN 0.290 nan 8.380 nan 0.000 0.426 365 R N 0.957 121.430 120.500 -0.046 0.000 2.066 365 R HA -0.045 4.295 4.340 -0.002 0.000 0.232 365 R C 1.796 178.047 176.300 -0.082 0.000 1.131 365 R CA 1.592 57.656 56.100 -0.060 0.000 0.955 365 R CB -0.226 30.046 30.300 -0.046 0.000 0.851 365 R HN 0.097 nan 8.270 nan 0.000 0.432 366 T N 1.321 115.828 114.554 -0.077 0.000 2.699 366 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 366 T C 1.756 176.379 174.700 -0.128 0.000 1.036 366 T CA 1.691 63.736 62.100 -0.093 0.000 1.147 366 T CB -0.148 68.673 68.868 -0.078 0.000 0.862 366 T HN 0.277 nan 8.240 nan 0.000 0.446 367 M N 1.559 121.080 119.600 -0.132 0.000 2.530 367 M HA -0.084 4.395 4.480 -0.002 0.000 0.261 367 M C 1.984 178.176 176.300 -0.180 0.000 1.067 367 M CA 1.294 56.488 55.300 -0.176 0.000 1.071 367 M CB -0.498 32.007 32.600 -0.158 0.000 1.405 367 M HN 0.430 nan 8.290 nan 0.000 0.478 368 T N -3.126 111.322 114.554 -0.177 0.000 3.044 368 T HA 0.346 4.695 4.350 -0.002 0.000 0.260 368 T C 0.414 174.883 174.700 -0.386 0.000 1.019 368 T CA -0.380 61.578 62.100 -0.237 0.000 0.921 368 T CB -0.174 68.591 68.868 -0.170 0.000 1.053 368 T HN 0.129 nan 8.240 nan 0.000 0.533 369 I N 2.713 123.112 120.570 -0.284 0.000 2.618 369 I HA 0.105 4.274 4.170 -0.002 0.000 0.284 369 I C 1.548 177.468 176.117 -0.328 0.000 1.146 369 I CA -0.235 60.918 61.300 -0.245 0.000 1.425 369 I CB 0.601 38.514 38.000 -0.146 0.000 1.383 369 I HN 0.271 nan 8.210 nan 0.000 0.562 370 H N 3.216 122.258 119.070 -0.047 0.000 2.553 370 H HA 0.077 4.632 4.556 -0.002 0.000 0.276 370 H C 0.630 175.868 175.328 -0.151 0.000 0.979 370 H CA 0.018 56.032 56.048 -0.055 0.000 1.268 370 H CB 0.069 29.835 29.762 0.006 0.000 1.450 370 H HN 0.523 nan 8.280 nan 0.000 0.527 371 N N 0.824 119.484 118.700 -0.065 0.000 2.357 371 N HA -0.028 4.711 4.740 -0.002 0.000 0.257 371 N C 1.263 176.685 175.510 -0.147 0.000 1.250 371 N CA 1.472 54.442 53.050 -0.132 0.000 0.862 371 N CB 0.281 38.707 38.487 -0.100 0.000 1.066 371 N HN 0.585 nan 8.380 nan 0.000 0.468 372 G N 2.325 111.013 108.800 -0.187 0.000 2.176 372 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.253 372 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.253 372 G C 0.187 174.889 174.900 -0.329 0.000 0.979 372 G CA 0.297 45.263 45.100 -0.223 0.000 0.641 372 G HN 0.519 nan 8.290 nan 0.000 0.530 373 M N 0.002 119.461 119.600 -0.235 0.000 2.247 373 M HA 0.652 5.131 4.480 -0.002 0.000 0.326 373 M C 0.589 176.845 176.300 -0.074 0.000 1.134 373 M CA -0.768 54.423 55.300 -0.180 0.000 1.136 373 M CB 0.122 32.752 32.600 0.051 0.000 1.454 373 M HN 0.005 nan 8.290 nan 0.000 0.467 374 F N 0.095 120.226 119.950 0.302 0.000 2.380 374 F HA 0.401 4.927 4.527 -0.002 0.000 0.321 374 F C 0.088 176.151 175.800 0.440 0.000 1.103 374 F CA -0.616 57.626 58.000 0.403 0.000 1.067 374 F CB 0.326 39.489 39.000 0.272 0.000 1.265 374 F HN 0.300 nan 8.300 nan 0.000 0.517 375 F N 0.886 121.122 119.950 0.477 0.000 2.410 375 F HA 0.431 4.957 4.527 -0.002 0.000 0.348 375 F C 0.110 176.112 175.800 0.337 0.000 1.106 375 F CA 0.228 58.258 58.000 0.051 0.000 1.163 375 F CB 0.530 39.451 39.000 -0.133 0.000 1.129 375 F HN 0.272 nan 8.300 nan 0.000 0.516 376 S N 2.711 118.333 115.700 -0.131 0.000 2.513 376 S HA 0.593 5.062 4.470 -0.002 0.000 0.299 376 S C -0.357 174.206 174.600 -0.062 0.000 1.087 376 S CA -0.751 57.525 58.200 0.127 0.000 1.012 376 S CB 1.777 65.078 63.200 0.169 0.000 1.044 376 S HN 0.757 nan 8.310 nan 0.000 0.485 377 T N -0.562 114.094 114.554 0.170 0.000 2.927 377 T HA 0.460 4.809 4.350 -0.002 0.000 0.286 377 T C 0.816 175.566 174.700 0.083 0.000 1.040 377 T CA -0.775 61.367 62.100 0.071 0.000 1.010 377 T CB 0.361 69.313 68.868 0.139 0.000 1.177 377 T HN 0.641 nan 8.240 nan 0.000 0.546 378 Y N 0.276 120.607 120.300 0.050 0.000 2.509 378 Y HA 0.109 4.658 4.550 -0.002 0.000 0.293 378 Y C 1.484 177.402 175.900 0.030 0.000 1.133 378 Y CA 1.020 59.126 58.100 0.011 0.000 1.283 378 Y CB -0.608 37.852 38.460 -0.001 0.000 1.001 378 Y HN 0.645 nan 8.280 nan 0.000 0.555 379 D N 0.161 120.455 120.400 -0.177 0.000 2.369 379 D HA 0.095 4.734 4.640 -0.002 0.000 0.211 379 D C 0.022 176.296 176.300 -0.043 0.000 1.077 379 D CA -0.073 53.869 54.000 -0.096 0.000 0.842 379 D CB 0.025 40.723 40.800 -0.169 0.000 0.947 379 D HN 0.276 nan 8.370 nan 0.000 0.509 380 R N 0.979 121.477 120.500 -0.004 0.000 2.631 380 R HA 0.217 4.556 4.340 -0.002 0.000 0.289 380 R C -2.004 174.286 176.300 -0.018 0.000 1.303 380 R CA -0.464 55.591 56.100 -0.074 0.000 0.989 380 R CB 0.668 30.848 30.300 -0.200 0.000 1.208 380 R HN -0.214 nan 8.270 nan 0.000 0.461 381 D N 2.224 122.600 120.400 -0.039 0.000 2.411 381 D HA 0.211 4.850 4.640 -0.002 0.000 0.225 381 D C -0.536 175.771 176.300 0.012 0.000 1.156 381 D CA -0.006 54.000 54.000 0.010 0.000 0.874 381 D CB 0.741 41.549 40.800 0.013 0.000 1.034 381 D HN 0.427 nan 8.370 nan 0.000 0.502 382 N N 3.280 122.031 118.700 0.085 0.000 2.351 382 N HA 0.086 4.825 4.740 -0.002 0.000 0.254 382 N C -0.601 175.060 175.510 0.251 0.000 1.241 382 N CA -0.365 52.759 53.050 0.124 0.000 0.883 382 N CB 0.469 39.045 38.487 0.149 0.000 1.202 382 N HN 0.550 nan 8.380 nan 0.000 0.512 383 D N -1.464 119.058 120.400 0.202 0.000 2.478 383 D HA 0.211 4.851 4.640 -0.002 0.000 0.269 383 D C 1.513 177.908 176.300 0.157 0.000 1.232 383 D CA -0.541 53.588 54.000 0.215 0.000 1.059 383 D CB 0.114 41.037 40.800 0.205 0.000 1.104 383 D HN -0.060 nan 8.370 nan 0.000 0.566 384 G N -1.642 107.183 108.800 0.043 0.000 2.598 384 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.215 384 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.215 384 G C -0.089 174.700 174.900 -0.184 0.000 1.131 384 G CA -0.468 44.562 45.100 -0.117 0.000 0.785 384 G HN 0.452 nan 8.290 nan 0.000 0.539 385 W N 0.611 121.944 121.300 0.055 0.000 2.481 385 W HA 0.466 5.125 4.660 -0.001 0.000 0.320 385 W C 1.227 177.763 176.519 0.028 0.000 1.209 385 W CA -1.246 56.118 57.345 0.032 0.000 1.400 385 W CB 1.005 30.475 29.460 0.018 0.000 1.361 385 W HN -0.015 nan 8.180 nan 0.000 0.456 386 L N 3.565 124.940 121.223 0.253 0.000 2.056 386 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 386 L C 1.703 178.660 176.870 0.146 0.000 1.078 386 L CA 1.455 56.388 54.840 0.156 0.000 0.749 386 L CB -0.812 41.313 42.059 0.110 0.000 0.901 386 L HN 0.288 nan 8.230 nan 0.000 0.433 387 T N -0.866 113.794 114.554 0.178 0.000 2.849 387 T HA -0.022 4.327 4.350 -0.002 0.000 0.289 387 T C 1.068 175.804 174.700 0.060 0.000 1.010 387 T CA 0.333 62.493 62.100 0.100 0.000 1.161 387 T CB 0.038 68.952 68.868 0.077 0.000 0.989 387 T HN 0.500 nan 8.240 nan 0.000 0.523 388 S N 0.041 115.759 115.700 0.031 0.000 2.906 388 S HA 0.039 4.508 4.470 -0.002 0.000 0.234 388 S C 0.145 174.740 174.600 -0.009 0.000 0.973 388 S CA -0.523 57.684 58.200 0.013 0.000 1.036 388 S CB -0.526 62.679 63.200 0.008 0.000 0.798 388 S HN 0.831 nan 8.310 nan 0.000 0.498 389 D N 2.314 122.698 120.400 -0.026 0.000 2.339 389 D HA 0.312 4.951 4.640 -0.002 0.000 0.241 389 D C -1.684 174.571 176.300 -0.076 0.000 1.183 389 D CA -2.368 51.596 54.000 -0.060 0.000 0.859 389 D CB 1.391 42.135 40.800 -0.094 0.000 1.067 389 D HN 0.054 nan 8.370 nan 0.000 0.484 390 P HA -0.019 nan 4.420 nan 0.000 0.225 390 P C 0.927 178.176 177.300 -0.084 0.000 1.148 390 P CA 0.658 63.724 63.100 -0.056 0.000 0.779 390 P CB 0.270 31.949 31.700 -0.035 0.000 0.780 391 R N -0.388 120.050 120.500 -0.104 0.000 2.189 391 R HA 0.003 4.342 4.340 -0.002 0.000 0.218 391 R C 1.910 178.102 176.300 -0.180 0.000 1.074 391 R CA 0.900 56.929 56.100 -0.119 0.000 0.991 391 R CB -0.233 30.002 30.300 -0.109 0.000 0.883 391 R HN 0.131 nan 8.270 nan 0.000 0.457 392 K N 0.527 120.772 120.400 -0.259 0.000 2.372 392 K HA 0.056 4.375 4.320 -0.002 0.000 0.200 392 K C -0.019 176.400 176.600 -0.302 0.000 1.022 392 K CA -0.133 55.884 56.287 -0.451 0.000 1.125 392 K CB 0.500 32.489 32.500 -0.850 0.000 0.855 392 K HN 0.032 nan 8.250 nan 0.000 0.524 393 Q N 0.194 119.906 119.800 -0.146 0.000 2.274 393 Q HA -0.052 4.287 4.340 -0.002 0.000 0.280 393 Q C 0.420 176.366 176.000 -0.091 0.000 1.047 393 Q CA -0.319 55.446 55.803 -0.064 0.000 0.907 393 Q CB 0.843 29.541 28.738 -0.067 0.000 1.171 393 Q HN 0.337 nan 8.270 nan 0.000 0.381 394 c N 1.889 120.443 118.600 -0.077 0.000 2.440 394 c HA -0.013 4.556 4.570 -0.002 0.000 0.278 394 c C 1.392 175.134 174.090 -0.581 0.000 1.295 394 c CA 0.307 56.481 56.329 -0.259 0.000 1.738 394 c CB -0.136 42.205 42.510 -0.283 0.000 1.987 394 c HN 0.720 nan 8.230 nan 0.000 0.492 395 S N 0.689 116.078 115.700 -0.518 0.000 2.448 395 S HA 0.435 4.904 4.470 -0.002 0.000 0.320 395 S C -0.456 174.065 174.600 -0.131 0.000 1.071 395 S CA -0.359 57.634 58.200 -0.345 0.000 1.113 395 S CB -0.060 63.015 63.200 -0.208 0.000 0.972 395 S HN 0.417 nan 8.310 nan 0.000 0.465 396 K N 2.213 122.495 120.400 -0.198 0.000 2.245 396 K HA 0.330 4.649 4.320 -0.002 0.000 0.234 396 K C -0.218 176.179 176.600 -0.339 0.000 1.021 396 K CA -0.967 55.124 56.287 -0.325 0.000 0.898 396 K CB 0.892 32.903 32.500 -0.815 0.000 1.163 396 K HN 0.658 nan 8.250 nan 0.000 0.459 397 E N 1.296 121.239 120.200 -0.428 0.000 2.708 397 E HA -0.229 4.120 4.350 -0.002 0.000 0.260 397 E C -0.535 175.776 176.600 -0.482 0.000 0.937 397 E CA 0.729 56.639 56.400 -0.817 0.000 0.953 397 E CB 0.098 29.603 29.700 -0.325 0.000 0.915 397 E HN 0.523 nan 8.360 nan 0.000 0.487 398 D N 1.510 121.442 120.400 -0.779 0.000 3.046 398 D HA -0.139 4.500 4.640 -0.002 0.000 0.210 398 D C -0.106 176.204 176.300 0.015 0.000 1.124 398 D CA 1.323 55.216 54.000 -0.178 0.000 0.986 398 D CB -1.143 39.606 40.800 -0.085 0.000 1.118 398 D HN 0.557 nan 8.370 nan 0.000 0.416 399 G N -0.472 108.343 108.800 0.025 0.000 2.476 399 G HA2 0.542 4.501 3.960 -0.002 0.000 0.269 399 G HA3 0.542 4.501 3.960 -0.002 0.000 0.269 399 G C 0.754 175.802 174.900 0.247 0.000 1.195 399 G CA 0.050 45.232 45.100 0.135 0.000 0.843 399 G HN 0.298 nan 8.290 nan 0.000 0.545 400 G N -0.606 108.334 108.800 0.233 0.000 2.569 400 G HA2 0.501 4.460 3.960 -0.002 0.000 0.249 400 G HA3 0.501 4.460 3.960 -0.002 0.000 0.249 400 G C 0.549 175.488 174.900 0.065 0.000 1.216 400 G CA 0.152 45.404 45.100 0.252 0.000 0.845 400 G HN 0.832 nan 8.290 nan 0.000 0.568 401 G N -0.427 108.117 108.800 -0.426 0.000 2.370 401 G HA2 0.467 4.426 3.960 -0.002 0.000 0.272 401 G HA3 0.467 4.426 3.960 -0.002 0.000 0.272 401 G C -0.720 173.549 174.900 -1.051 0.000 1.208 401 G CA -0.476 43.975 45.100 -1.082 0.000 0.856 401 G HN 0.561 nan 8.290 nan 0.000 0.500 402 W N 3.029 123.345 121.300 -1.641 0.000 3.005 402 W HA 0.315 4.974 4.660 -0.002 0.000 0.343 402 W C -1.156 174.584 176.519 -1.297 0.000 1.243 402 W CA -1.353 55.085 57.345 -1.512 0.000 1.186 402 W CB 1.324 30.010 29.460 -1.291 0.000 1.453 402 W HN 0.436 nan 8.180 nan 0.000 0.575 403 W N 4.298 124.787 121.300 -1.351 0.000 1.395 403 W HA 0.118 4.777 4.660 -0.001 0.000 0.451 403 W C -0.710 175.696 176.519 -0.189 0.000 0.619 403 W CA -0.212 56.752 57.345 -0.634 0.000 2.212 403 W CB -1.097 27.999 29.460 -0.606 0.000 1.537 403 W HN 0.085 nan 8.180 nan 0.000 0.275 404 Y N 1.523 121.909 120.300 0.145 0.000 2.497 404 Y HA -0.094 4.455 4.550 -0.002 0.000 0.334 404 Y C 1.361 177.356 175.900 0.158 0.000 1.199 404 Y CA 0.971 59.233 58.100 0.271 0.000 1.425 404 Y CB 0.438 39.006 38.460 0.180 0.000 1.291 404 Y HN 0.164 nan 8.280 nan 0.000 0.562 405 N N 1.359 120.203 118.700 0.240 0.000 2.336 405 N HA 0.270 5.009 4.740 -0.002 0.000 0.191 405 N C -0.522 174.945 175.510 -0.072 0.000 1.266 405 N CA 0.246 53.303 53.050 0.010 0.000 1.082 405 N CB 0.589 38.991 38.487 -0.141 0.000 1.349 405 N HN 0.592 nan 8.380 nan 0.000 0.442 406 R N -0.119 120.284 120.500 -0.162 0.000 2.638 406 R HA 0.394 4.733 4.340 -0.002 0.000 0.261 406 R C -0.465 175.878 176.300 0.073 0.000 1.515 406 R CA -0.224 55.720 56.100 -0.260 0.000 1.623 406 R CB 0.091 29.815 30.300 -0.960 0.000 1.347 406 R HN 0.347 nan 8.270 nan 0.000 0.705 407 c N -0.156 118.566 118.600 0.203 0.000 2.378 407 c HA 0.261 4.830 4.570 -0.002 0.000 0.389 407 c C 0.570 174.935 174.090 0.459 0.000 1.394 407 c CA 0.316 56.863 56.329 0.363 0.000 2.275 407 c CB 0.352 43.156 42.510 0.490 0.000 2.567 407 c HN 0.692 nan 8.230 nan 0.000 0.556 408 H N -1.971 117.228 119.070 0.215 0.000 3.042 408 H HA 0.550 5.105 4.556 -0.002 0.000 0.346 408 H C -0.435 174.973 175.328 0.134 0.000 1.294 408 H CA 0.126 56.336 56.048 0.269 0.000 1.141 408 H CB 1.226 31.283 29.762 0.491 0.000 1.872 408 H HN -0.022 nan 8.280 nan 0.000 0.541 409 A N 0.714 123.692 122.820 0.262 0.000 2.358 409 A HA 0.703 5.022 4.320 -0.002 0.000 0.223 409 A C 0.462 178.014 177.584 -0.052 0.000 1.218 409 A CA 0.552 52.581 52.037 -0.013 0.000 0.942 409 A CB 0.288 19.235 19.000 -0.088 0.000 1.005 409 A HN 1.114 nan 8.150 nan 0.000 0.514 410 A N -0.222 122.677 122.820 0.133 0.000 2.574 410 A HA 0.680 4.999 4.320 -0.002 0.000 0.297 410 A C -1.451 175.878 177.584 -0.425 0.000 1.062 410 A CA -0.509 51.386 52.037 -0.237 0.000 0.686 410 A CB 1.055 19.587 19.000 -0.780 0.000 1.285 410 A HN 0.103 nan 8.150 nan 0.000 0.403 411 N N 1.619 120.002 118.700 -0.528 0.000 2.839 411 N HA 0.340 5.079 4.740 -0.002 0.000 0.230 411 N C -2.689 172.447 175.510 -0.624 0.000 1.388 411 N CA -1.265 51.203 53.050 -0.971 0.000 0.747 411 N CB 1.749 39.819 38.487 -0.694 0.000 1.411 411 N HN 0.117 nan 8.380 nan 0.000 0.556 412 P HA -0.002 nan 4.420 nan 0.000 0.221 412 P C 0.297 177.437 177.300 -0.265 0.000 1.145 412 P CA 1.021 63.932 63.100 -0.314 0.000 0.795 412 P CB 0.332 31.916 31.700 -0.194 0.000 0.775 413 N N -0.899 117.626 118.700 -0.291 0.000 2.313 413 N HA 0.096 4.835 4.740 -0.002 0.000 0.207 413 N C 1.063 176.576 175.510 0.005 0.000 1.141 413 N CA 0.187 53.216 53.050 -0.035 0.000 0.830 413 N CB -0.235 38.391 38.487 0.231 0.000 1.008 413 N HN 0.080 nan 8.380 nan 0.000 0.481 414 G N 0.042 108.783 108.800 -0.098 0.000 2.611 414 G HA2 0.147 4.106 3.960 -0.002 0.000 0.273 414 G HA3 0.147 4.106 3.960 -0.002 0.000 0.273 414 G C 0.261 175.170 174.900 0.015 0.000 1.305 414 G CA -0.507 44.581 45.100 -0.020 0.000 1.010 414 G HN 0.088 nan 8.290 nan 0.000 0.509 415 R N -0.862 119.634 120.500 -0.006 0.000 2.438 415 R HA 0.048 4.387 4.340 -0.002 0.000 0.287 415 R C -1.054 175.156 176.300 -0.150 0.000 1.077 415 R CA -0.338 55.696 56.100 -0.110 0.000 1.034 415 R CB 0.902 31.021 30.300 -0.302 0.000 0.993 415 R HN 0.531 nan 8.270 nan 0.000 0.459 416 Y N 3.616 123.808 120.300 -0.181 0.000 2.594 416 Y HA 0.067 4.616 4.550 -0.002 0.000 0.344 416 Y C -0.578 175.269 175.900 -0.087 0.000 1.185 416 Y CA -0.189 57.880 58.100 -0.051 0.000 1.565 416 Y CB -0.287 38.208 38.460 0.058 0.000 1.415 416 Y HN 0.394 nan 8.280 nan 0.000 0.488 417 Y N 3.702 123.896 120.300 -0.177 0.000 2.465 417 Y HA -0.075 4.474 4.550 -0.002 0.000 0.331 417 Y C 0.464 176.235 175.900 -0.215 0.000 1.102 417 Y CA -0.298 57.699 58.100 -0.172 0.000 1.358 417 Y CB 0.333 38.602 38.460 -0.319 0.000 1.213 417 Y HN 0.548 nan 8.280 nan 0.000 0.525 418 W N 4.118 125.341 121.300 -0.128 0.000 2.253 418 W HA 0.341 5.000 4.660 -0.002 0.000 0.322 418 W C 0.721 176.765 176.519 -0.792 0.000 1.342 418 W CA 0.958 58.082 57.345 -0.368 0.000 1.218 418 W CB 0.967 30.357 29.460 -0.116 0.000 1.205 418 W HN 0.843 nan 8.180 nan 0.000 0.551 419 G N 2.679 110.105 108.800 -2.290 0.000 2.254 419 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.225 419 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.225 419 G C 0.790 174.672 174.900 -1.696 0.000 1.003 419 G CA 0.592 44.648 45.100 -1.741 0.000 0.622 419 G HN 1.746 nan 8.290 nan 0.000 0.507 420 G N -0.443 107.444 108.800 -1.521 0.000 3.700 420 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.211 420 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.211 420 G C 0.262 174.718 174.900 -0.740 0.000 1.777 420 G CA 0.606 44.982 45.100 -1.207 0.000 1.460 420 G HN 1.278 nan 8.290 nan 0.000 0.615 421 Q N 1.459 121.000 119.800 -0.432 0.000 2.330 421 Q HA 0.487 4.826 4.340 -0.002 0.000 0.279 421 Q C -0.188 175.789 176.000 -0.038 0.000 1.024 421 Q CA 0.799 56.538 55.803 -0.107 0.000 0.900 421 Q CB 0.925 29.642 28.738 -0.034 0.000 1.221 421 Q HN 0.939 nan 8.270 nan 0.000 0.396 422 Y N -1.989 118.210 120.300 -0.169 0.000 2.655 422 Y HA 0.736 5.285 4.550 -0.002 0.000 0.336 422 Y C -0.705 175.113 175.900 -0.136 0.000 1.154 422 Y CA -1.212 56.733 58.100 -0.260 0.000 1.055 422 Y CB 1.135 39.170 38.460 -0.708 0.000 1.295 422 Y HN 0.547 nan 8.280 nan 0.000 0.465 423 T N -2.088 112.336 114.554 -0.216 0.000 2.883 423 T HA 0.225 4.574 4.350 -0.002 0.000 0.296 423 T C 0.439 174.886 174.700 -0.421 0.000 1.117 423 T CA -0.504 61.291 62.100 -0.507 0.000 1.006 423 T CB 1.131 69.713 68.868 -0.477 0.000 1.191 423 T HN 1.243 nan 8.240 nan 0.000 0.508 424 W N 2.087 122.947 121.300 -0.733 0.000 2.331 424 W HA -0.152 4.507 4.660 -0.002 0.000 0.291 424 W C 0.438 176.930 176.519 -0.045 0.000 1.214 424 W CA 1.932 59.108 57.345 -0.281 0.000 1.228 424 W CB -1.045 28.219 29.460 -0.327 0.000 1.135 424 W HN 0.789 nan 8.180 nan 0.000 0.537 425 D N 0.323 119.966 120.400 -1.261 0.000 2.340 425 D HA -0.053 4.586 4.640 -0.002 0.000 0.220 425 D C 1.761 177.798 176.300 -0.438 0.000 1.039 425 D CA 0.404 53.748 54.000 -1.094 0.000 0.866 425 D CB -0.714 39.162 40.800 -1.541 0.000 0.913 425 D HN 0.293 nan 8.370 nan 0.000 0.523 426 M N 0.082 119.544 119.600 -0.230 0.000 2.514 426 M HA 0.248 4.727 4.480 -0.002 0.000 0.258 426 M C 0.978 177.372 176.300 0.157 0.000 1.159 426 M CA -0.018 55.275 55.300 -0.013 0.000 1.116 426 M CB 0.606 33.233 32.600 0.046 0.000 1.333 426 M HN -0.029 nan 8.290 nan 0.000 0.487 427 A N 1.057 124.003 122.820 0.210 0.000 2.327 427 A HA 0.192 4.511 4.320 -0.002 0.000 0.283 427 A C 1.128 178.809 177.584 0.162 0.000 1.127 427 A CA -0.342 51.893 52.037 0.330 0.000 0.810 427 A CB 0.564 19.863 19.000 0.499 0.000 1.066 427 A HN 0.344 nan 8.150 nan 0.000 0.492 428 K N 0.552 120.984 120.400 0.053 0.000 2.044 428 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 428 K C 0.545 176.957 176.600 -0.313 0.000 1.049 428 K CA 2.064 58.220 56.287 -0.219 0.000 0.927 428 K CB -0.181 32.055 32.500 -0.439 0.000 0.713 428 K HN 0.898 nan 8.250 nan 0.000 0.443 429 H N -1.883 117.270 119.070 0.140 0.000 2.592 429 H HA 0.178 4.733 4.556 -0.002 0.000 0.279 429 H C 0.666 176.118 175.328 0.207 0.000 1.089 429 H CA 0.492 56.620 56.048 0.134 0.000 1.150 429 H CB 1.044 30.860 29.762 0.089 0.000 1.575 429 H HN 0.500 nan 8.280 nan 0.000 0.547 430 G N 2.671 111.685 108.800 0.356 0.000 2.221 430 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.265 430 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.265 430 G C 0.472 175.696 174.900 0.539 0.000 1.041 430 G CA 0.804 46.192 45.100 0.481 0.000 0.807 430 G HN 0.599 nan 8.290 nan 0.000 0.502 431 T N -3.547 111.318 114.554 0.519 0.000 2.930 431 T HA 0.785 5.134 4.350 -0.002 0.000 0.290 431 T C 0.418 175.346 174.700 0.379 0.000 1.052 431 T CA 0.107 62.473 62.100 0.442 0.000 1.017 431 T CB 2.194 71.234 68.868 0.286 0.000 1.137 431 T HN 1.611 nan 8.240 nan 0.000 0.511 432 A N 1.971 124.771 122.820 -0.034 0.000 3.063 432 A HA 0.332 4.651 4.320 -0.002 0.000 0.263 432 A C 0.839 178.538 177.584 0.192 0.000 1.736 432 A CA -0.477 51.383 52.037 -0.295 0.000 1.408 432 A CB -1.183 17.308 19.000 -0.848 0.000 1.108 432 A HN 0.804 nan 8.150 nan 0.000 0.621 433 D N 0.476 121.057 120.400 0.300 0.000 2.358 433 D HA 0.179 4.818 4.640 -0.002 0.000 0.224 433 D C 0.737 177.135 176.300 0.163 0.000 1.123 433 D CA 0.371 54.498 54.000 0.211 0.000 0.833 433 D CB -0.195 40.746 40.800 0.236 0.000 0.946 433 D HN 0.322 nan 8.370 nan 0.000 0.505 434 G N -0.266 108.631 108.800 0.161 0.000 2.535 434 G HA2 0.351 4.310 3.960 -0.002 0.000 0.282 434 G HA3 0.351 4.310 3.960 -0.002 0.000 0.282 434 G C -0.157 174.778 174.900 0.058 0.000 1.350 434 G CA -0.714 44.417 45.100 0.052 0.000 1.039 434 G HN 0.095 nan 8.290 nan 0.000 0.509 435 V N 0.794 120.736 119.914 0.046 0.000 2.287 435 V HA 0.218 4.337 4.120 -0.002 0.000 0.246 435 V C 0.107 176.278 176.094 0.129 0.000 1.165 435 V CA -0.217 62.102 62.300 0.031 0.000 1.088 435 V CB 0.017 31.849 31.823 0.015 0.000 1.242 435 V HN 0.304 nan 8.190 nan 0.000 0.497 436 V N 4.042 124.031 119.914 0.125 0.000 2.581 436 V HA 0.493 4.612 4.120 -0.002 0.000 0.303 436 V C -0.547 175.723 176.094 0.293 0.000 1.041 436 V CA -0.623 61.813 62.300 0.226 0.000 0.907 436 V CB 2.466 34.418 31.823 0.215 0.000 0.994 436 V HN 0.892 nan 8.190 nan 0.000 0.442 437 W N 6.353 127.751 121.300 0.164 0.000 2.481 437 W HA 0.315 4.974 4.660 -0.002 0.000 0.285 437 W C 0.444 177.075 176.519 0.186 0.000 1.017 437 W CA -0.639 56.810 57.345 0.174 0.000 1.499 437 W CB 1.683 31.269 29.460 0.209 0.000 1.381 437 W HN 0.648 nan 8.180 nan 0.000 0.390 438 M N 1.611 121.256 119.600 0.074 0.000 2.144 438 M HA -0.283 4.196 4.480 -0.002 0.000 0.260 438 M C 1.577 177.958 176.300 0.135 0.000 1.067 438 M CA 1.836 57.172 55.300 0.061 0.000 1.095 438 M CB -0.277 32.291 32.600 -0.054 0.000 1.365 438 M HN 0.298 nan 8.290 nan 0.000 0.406 439 N N -1.141 117.659 118.700 0.166 0.000 2.453 439 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 439 N C 1.342 177.108 175.510 0.427 0.000 1.041 439 N CA 1.083 54.287 53.050 0.258 0.000 0.900 439 N CB 0.001 38.647 38.487 0.265 0.000 0.961 439 N HN 0.480 nan 8.380 nan 0.000 0.443 440 W N 1.076 122.559 121.300 0.304 0.000 2.699 440 W HA 0.211 4.871 4.660 -0.001 0.000 0.267 440 W C 1.118 177.679 176.519 0.071 0.000 1.182 440 W CA 0.774 58.224 57.345 0.176 0.000 1.453 440 W CB 0.418 29.977 29.460 0.165 0.000 1.054 440 W HN -0.286 nan 8.180 nan 0.000 0.595 441 K N -0.154 120.300 120.400 0.091 0.000 2.553 441 K HA 0.359 4.678 4.320 -0.002 0.000 0.205 441 K C 0.511 177.108 176.600 -0.005 0.000 1.168 441 K CA 0.672 56.857 56.287 -0.169 0.000 1.043 441 K CB 0.917 33.209 32.500 -0.345 0.000 0.967 441 K HN 0.123 nan 8.250 nan 0.000 0.585 442 G N 1.226 110.061 108.800 0.058 0.000 2.741 442 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.222 442 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.222 442 G C 0.592 175.492 174.900 -0.001 0.000 1.364 442 G CA -0.006 45.115 45.100 0.034 0.000 0.866 442 G HN 0.022 nan 8.290 nan 0.000 0.555 443 S N -0.842 114.773 115.700 -0.141 0.000 2.436 443 S HA 0.030 4.499 4.470 -0.002 0.000 0.228 443 S C 1.043 175.254 174.600 -0.649 0.000 1.014 443 S CA 2.001 59.927 58.200 -0.457 0.000 0.950 443 S CB -0.108 62.618 63.200 -0.791 0.000 0.784 443 S HN 0.495 nan 8.310 nan 0.000 0.504 444 W N 0.482 121.682 121.300 -0.166 0.000 2.764 444 W HA 0.474 5.133 4.660 -0.002 0.000 0.427 444 W C -0.322 175.997 176.519 -0.334 0.000 0.896 444 W CA -0.777 56.194 57.345 -0.624 0.000 2.307 444 W CB 0.087 29.220 29.460 -0.546 0.000 1.192 444 W HN 0.096 nan 8.180 nan 0.000 0.731 445 Y N 0.785 121.126 120.300 0.067 0.000 2.391 445 Y HA 0.569 5.118 4.550 -0.002 0.000 0.341 445 Y C -0.179 175.917 175.900 0.326 0.000 0.965 445 Y CA -0.972 57.238 58.100 0.183 0.000 1.067 445 Y CB 1.711 40.208 38.460 0.061 0.000 1.199 445 Y HN -0.280 nan 8.280 nan 0.000 0.450 446 S N 6.686 122.384 115.700 -0.003 0.000 2.437 446 S HA 0.512 4.981 4.470 -0.002 0.000 0.305 446 S C -0.440 174.186 174.600 0.044 0.000 1.109 446 S CA -0.857 57.378 58.200 0.060 0.000 1.099 446 S CB 0.201 63.396 63.200 -0.008 0.000 1.004 446 S HN 0.621 nan 8.310 nan 0.000 0.475 447 M N 3.486 123.173 119.600 0.145 0.000 2.240 447 M HA 0.219 4.698 4.480 -0.002 0.000 0.317 447 M C 1.548 177.755 176.300 -0.155 0.000 1.087 447 M CA 0.362 55.739 55.300 0.128 0.000 1.176 447 M CB -0.041 32.644 32.600 0.142 0.000 1.439 447 M HN 0.772 nan 8.290 nan 0.000 0.452 448 R N 1.009 121.190 120.500 -0.532 0.000 2.090 448 R HA 0.082 4.421 4.340 -0.002 0.000 0.219 448 R C -0.087 176.008 176.300 -0.341 0.000 1.100 448 R CA 1.056 56.521 56.100 -1.059 0.000 0.991 448 R CB 0.574 29.898 30.300 -1.628 0.000 0.893 448 R HN 0.551 nan 8.270 nan 0.000 0.443 449 K N 0.340 120.612 120.400 -0.213 0.000 2.371 449 K HA 0.363 4.682 4.320 -0.002 0.000 0.251 449 K C -1.400 175.163 176.600 -0.062 0.000 0.934 449 K CA -0.831 55.395 56.287 -0.101 0.000 0.798 449 K CB 2.325 34.750 32.500 -0.126 0.000 1.204 449 K HN -0.093 nan 8.250 nan 0.000 0.427 450 M N 1.382 120.950 119.600 -0.055 0.000 2.325 450 M HA 0.287 4.766 4.480 -0.002 0.000 0.285 450 M C -1.883 174.373 176.300 -0.074 0.000 1.119 450 M CA -0.091 55.171 55.300 -0.063 0.000 0.959 450 M CB 2.121 34.706 32.600 -0.026 0.000 1.737 450 M HN 0.638 nan 8.290 nan 0.000 0.486 451 S N 4.441 120.084 115.700 -0.095 0.000 2.579 451 S HA 0.934 5.403 4.470 -0.002 0.000 0.272 451 S C -1.146 173.404 174.600 -0.082 0.000 1.141 451 S CA -0.981 57.165 58.200 -0.089 0.000 0.843 451 S CB 1.824 64.954 63.200 -0.116 0.000 1.122 451 S HN 0.818 nan 8.310 nan 0.000 0.468 452 M N 1.642 121.211 119.600 -0.051 0.000 2.263 452 M HA 0.519 4.999 4.480 -0.002 0.000 0.295 452 M C -1.154 175.114 176.300 -0.054 0.000 1.028 452 M CA -0.390 54.884 55.300 -0.042 0.000 0.921 452 M CB 2.438 35.086 32.600 0.078 0.000 1.601 452 M HN 0.650 nan 8.290 nan 0.000 0.440 453 K N 3.885 124.235 120.400 -0.084 0.000 2.371 453 K HA 0.798 5.117 4.320 -0.002 0.000 0.251 453 K C -1.094 175.655 176.600 0.248 0.000 0.934 453 K CA -0.716 55.603 56.287 0.054 0.000 0.798 453 K CB 2.931 35.380 32.500 -0.086 0.000 1.204 453 K HN 0.742 nan 8.250 nan 0.000 0.427 454 I N -1.488 119.331 120.570 0.414 0.000 2.740 454 I HA 0.698 4.867 4.170 -0.002 0.000 0.303 454 I C -0.994 175.358 176.117 0.392 0.000 1.044 454 I CA -0.939 60.638 61.300 0.462 0.000 1.064 454 I CB 2.260 40.480 38.000 0.367 0.000 1.249 454 I HN 0.580 nan 8.210 nan 0.000 0.433 455 R N 3.912 124.538 120.500 0.210 0.000 2.643 455 R HA 0.516 4.855 4.340 -0.002 0.000 0.269 455 R C -3.023 173.296 176.300 0.031 0.000 1.037 455 R CA -1.557 54.484 56.100 -0.097 0.000 0.894 455 R CB 2.659 32.496 30.300 -0.771 0.000 1.238 455 R HN 0.404 nan 8.270 nan 0.000 0.459 456 P HA -0.025 nan 4.420 nan 0.000 0.263 456 P C -1.081 176.320 177.300 0.168 0.000 1.195 456 P CA 0.226 63.388 63.100 0.103 0.000 0.762 456 P CB 0.110 31.902 31.700 0.153 0.000 0.799 457 F N 5.014 124.957 119.950 -0.011 0.000 2.412 457 F HA 0.506 5.032 4.527 -0.001 0.000 0.348 457 F C -0.565 175.159 175.800 -0.126 0.000 1.102 457 F CA 0.240 58.246 58.000 0.010 0.000 1.196 457 F CB 0.226 39.237 39.000 0.018 0.000 1.144 457 F HN 0.191 nan 8.300 nan 0.000 0.541 458 F N 0.000 119.470 119.950 -0.800 0.000 2.286 458 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 458 F CA 0.000 57.649 58.000 -0.585 0.000 1.383 458 F CB 0.000 38.806 39.000 -0.324 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574