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 2z4e_1_E DATA FIRST_RESID 164 DATA SEQUENCE NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI PVVSGKEcEE DATA SEQUENCE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ NRQDGSVDFG DATA SEQUENCE RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT RMGPTELLIE DATA SEQUENCE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL MDGASQLMGE DATA SEQUENCE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW YNRcHAANPN DATA SEQUENCE GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK IRPFFP 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 164 N HA 0.000 nan 4.740 nan 0.000 0.220 164 N C 0.000 175.509 175.510 -0.002 0.000 1.280 164 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 165 L N 1.478 122.699 121.223 -0.002 0.000 3.017 165 L HA 0.410 4.750 4.340 -0.000 0.000 0.255 165 L C 0.986 177.855 176.870 -0.002 0.000 1.247 165 L CA -0.019 54.820 54.840 -0.002 0.000 1.038 165 L CB 0.671 42.729 42.059 -0.002 0.000 1.380 165 L HN 0.210 nan 8.230 nan 0.000 0.548 166 R N 0.296 120.794 120.500 -0.002 0.000 2.397 166 R HA 0.041 4.381 4.340 -0.000 0.000 0.241 166 R C 1.616 177.914 176.300 -0.003 0.000 0.914 166 R CA 0.419 56.518 56.100 -0.003 0.000 1.071 166 R CB -0.235 30.063 30.300 -0.003 0.000 1.116 166 R HN 0.233 nan 8.270 nan 0.000 0.524 167 V N -0.780 119.132 119.914 -0.003 0.000 3.241 167 V HA -0.027 4.093 4.120 -0.000 0.000 0.269 167 V C 1.388 177.480 176.094 -0.004 0.000 1.151 167 V CA 0.972 63.269 62.300 -0.004 0.000 1.158 167 V CB -0.753 31.067 31.823 -0.004 0.000 0.764 167 V HN 0.156 nan 8.190 nan 0.000 0.508 168 L N 0.650 121.870 121.223 -0.004 0.000 2.713 168 L HA 0.267 4.607 4.340 -0.000 0.000 0.245 168 L C 1.942 178.810 176.870 -0.004 0.000 1.169 168 L CA 1.183 56.021 54.840 -0.004 0.000 0.962 168 L CB -0.908 41.150 42.059 -0.002 0.000 1.161 168 L HN 0.446 nan 8.230 nan 0.000 0.427 169 R N -1.990 118.507 120.500 -0.004 0.000 2.167 169 R HA 0.022 4.362 4.340 -0.000 0.000 0.195 169 R C 2.248 178.545 176.300 -0.006 0.000 1.027 169 R CA 0.959 57.056 56.100 -0.005 0.000 1.114 169 R CB -0.163 30.135 30.300 -0.004 0.000 1.075 169 R HN 0.448 nan 8.270 nan 0.000 0.538 170 S N 1.309 117.006 115.700 -0.006 0.000 2.400 170 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 170 S C 2.006 176.602 174.600 -0.008 0.000 1.025 170 S CA 1.011 59.207 58.200 -0.007 0.000 0.993 170 S CB -0.405 62.791 63.200 -0.006 0.000 0.808 170 S HN 0.388 nan 8.310 nan 0.000 0.478 171 I N 1.000 121.566 120.570 -0.008 0.000 2.394 171 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 171 I C 1.969 178.080 176.117 -0.010 0.000 1.136 171 I CA 1.092 62.386 61.300 -0.010 0.000 1.425 171 I CB -0.622 37.373 38.000 -0.009 0.000 1.079 171 I HN 0.330 nan 8.210 nan 0.000 0.425 172 L N 0.568 121.786 121.223 -0.008 0.000 2.034 172 L HA -0.137 4.203 4.340 -0.000 0.000 0.203 172 L C 2.396 179.261 176.870 -0.009 0.000 1.074 172 L CA 1.546 56.381 54.840 -0.008 0.000 0.748 172 L CB -1.238 40.817 42.059 -0.007 0.000 0.905 172 L HN 0.243 nan 8.230 nan 0.000 0.439 173 E N -0.201 119.994 120.200 -0.008 0.000 2.209 173 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 173 E C 1.848 178.443 176.600 -0.010 0.000 0.993 173 E CA 0.989 57.384 56.400 -0.008 0.000 0.819 173 E CB -0.152 29.544 29.700 -0.007 0.000 0.745 173 E HN 0.451 nan 8.360 nan 0.000 0.477 174 N N 1.376 120.070 118.700 -0.010 0.000 2.080 174 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 174 N C 1.869 177.371 175.510 -0.014 0.000 1.036 174 N CA 1.068 54.111 53.050 -0.012 0.000 0.846 174 N CB -0.055 38.425 38.487 -0.012 0.000 1.015 174 N HN 0.179 nan 8.380 nan 0.000 0.423 175 L N 0.800 122.015 121.223 -0.014 0.000 2.017 175 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 175 L C 2.899 179.760 176.870 -0.015 0.000 1.073 175 L CA 0.998 55.829 54.840 -0.015 0.000 0.745 175 L CB -0.564 41.486 42.059 -0.015 0.000 0.894 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 R N 0.386 120.878 120.500 -0.013 0.000 2.127 176 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 176 R C 2.553 178.845 176.300 -0.013 0.000 1.134 176 R CA 1.769 57.862 56.100 -0.012 0.000 0.975 176 R CB -0.060 30.234 30.300 -0.010 0.000 0.865 176 R HN 0.494 nan 8.270 nan 0.000 0.447 177 S N 0.247 115.939 115.700 -0.013 0.000 2.362 177 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 177 S C 1.734 176.324 174.600 -0.015 0.000 1.032 177 S CA 0.400 58.592 58.200 -0.013 0.000 0.973 177 S CB -0.061 63.132 63.200 -0.012 0.000 0.849 177 S HN 0.186 nan 8.310 nan 0.000 0.465 178 K N 1.659 122.049 120.400 -0.016 0.000 2.089 178 K HA -0.047 4.273 4.320 -0.000 0.000 0.210 178 K C 2.082 178.670 176.600 -0.020 0.000 1.048 178 K CA 1.585 57.861 56.287 -0.019 0.000 0.926 178 K CB -0.875 31.612 32.500 -0.020 0.000 0.714 178 K HN 0.544 nan 8.250 nan 0.000 0.448 179 I N 1.470 122.029 120.570 -0.019 0.000 2.361 179 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 179 I C 2.258 178.364 176.117 -0.020 0.000 1.133 179 I CA 0.990 62.278 61.300 -0.019 0.000 1.413 179 I CB -0.301 37.689 38.000 -0.017 0.000 1.073 179 I HN 0.144 nan 8.210 nan 0.000 0.424 180 Q N 0.896 120.685 119.800 -0.018 0.000 2.119 180 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 180 Q C 2.005 177.993 176.000 -0.021 0.000 0.972 180 Q CA 1.371 57.163 55.803 -0.019 0.000 0.847 180 Q CB -0.473 28.255 28.738 -0.016 0.000 0.903 180 Q HN 0.382 nan 8.270 nan 0.000 0.433 181 K N 1.248 121.636 120.400 -0.020 0.000 1.969 181 K HA -0.102 4.218 4.320 -0.000 0.000 0.216 181 K C 2.102 178.687 176.600 -0.025 0.000 1.048 181 K CA 1.209 57.483 56.287 -0.022 0.000 0.948 181 K CB -0.656 31.832 32.500 -0.021 0.000 0.726 181 K HN 0.132 nan 8.250 nan 0.000 0.442 182 L N 0.729 121.937 121.223 -0.025 0.000 1.978 182 L HA -0.283 4.057 4.340 -0.000 0.000 0.218 182 L C 2.514 179.367 176.870 -0.029 0.000 1.075 182 L CA 2.164 56.987 54.840 -0.027 0.000 0.767 182 L CB -0.800 41.244 42.059 -0.026 0.000 0.890 182 L HN 0.421 nan 8.230 nan 0.000 0.434 183 E N -0.483 119.700 120.200 -0.028 0.000 2.070 183 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 183 E C 2.304 178.882 176.600 -0.036 0.000 1.004 183 E CA 1.608 57.990 56.400 -0.030 0.000 0.805 183 E CB -0.247 29.437 29.700 -0.026 0.000 0.744 183 E HN 0.333 nan 8.360 nan 0.000 0.451 184 S N 0.650 116.329 115.700 -0.035 0.000 2.353 184 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 184 S C 1.543 176.113 174.600 -0.050 0.000 1.035 184 S CA 1.811 59.986 58.200 -0.041 0.000 1.025 184 S CB -0.286 62.895 63.200 -0.033 0.000 0.902 184 S HN 0.163 nan 8.310 nan 0.000 0.440 185 D N 0.442 120.818 120.400 -0.040 0.000 2.097 185 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 185 D C 2.074 178.346 176.300 -0.047 0.000 0.989 185 D CA 1.188 55.166 54.000 -0.037 0.000 0.827 185 D CB -0.613 40.172 40.800 -0.025 0.000 0.966 185 D HN 0.276 nan 8.370 nan 0.000 0.456 186 V N 0.393 120.282 119.914 -0.043 0.000 2.295 186 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 186 V C 2.516 178.571 176.094 -0.065 0.000 1.049 186 V CA 1.940 64.215 62.300 -0.043 0.000 1.024 186 V CB -0.741 31.061 31.823 -0.035 0.000 0.648 186 V HN 0.223 nan 8.190 nan 0.000 0.447 187 S N -0.200 115.457 115.700 -0.071 0.000 2.387 187 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 187 S C 2.063 176.574 174.600 -0.148 0.000 1.035 187 S CA 1.814 59.961 58.200 -0.088 0.000 1.014 187 S CB -0.325 62.831 63.200 -0.074 0.000 0.836 187 S HN 0.629 nan 8.310 nan 0.000 0.466 188 A N 0.584 123.295 122.820 -0.181 0.000 1.872 188 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 188 A C 2.131 179.393 177.584 -0.536 0.000 1.187 188 A CA 1.837 53.665 52.037 -0.349 0.000 0.614 188 A CB -1.022 17.819 19.000 -0.266 0.000 0.826 188 A HN 0.590 nan 8.150 nan 0.000 0.442 189 Q N -0.935 118.721 119.800 -0.240 0.000 2.084 189 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 189 Q C 1.921 177.867 176.000 -0.089 0.000 0.978 189 Q CA 2.221 57.985 55.803 -0.064 0.000 0.844 189 Q CB -0.484 28.275 28.738 0.036 0.000 0.898 189 Q HN 0.476 nan 8.270 nan 0.000 0.426 190 M N 0.327 119.866 119.600 -0.102 0.000 2.144 190 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 190 M C 1.712 177.957 176.300 -0.093 0.000 1.067 190 M CA 2.079 57.335 55.300 -0.072 0.000 1.095 190 M CB -0.418 32.141 32.600 -0.069 0.000 1.365 190 M HN 0.342 nan 8.290 nan 0.000 0.406 191 E N -0.927 119.155 120.200 -0.197 0.000 2.028 191 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 191 E C 1.724 178.263 176.600 -0.103 0.000 0.988 191 E CA 1.854 58.136 56.400 -0.197 0.000 0.799 191 E CB -0.535 28.971 29.700 -0.322 0.000 0.755 191 E HN 0.622 nan 8.360 nan 0.000 0.447 192 Y N -0.149 120.144 120.300 -0.012 0.000 2.256 192 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 192 Y C 2.345 178.239 175.900 -0.009 0.000 1.155 192 Y CA 0.673 58.766 58.100 -0.012 0.000 1.203 192 Y CB -0.957 37.494 38.460 -0.014 0.000 0.980 192 Y HN 0.187 nan 8.280 nan 0.000 0.530 193 C N 0.213 119.590 119.300 0.128 0.000 2.526 193 C HA -0.001 4.459 4.460 -0.000 0.000 0.286 193 C C 2.315 177.331 174.990 0.044 0.000 1.416 193 C CA 0.130 59.192 59.018 0.074 0.000 1.671 193 C CB -1.679 26.090 27.740 0.048 0.000 1.650 193 C HN 0.440 nan 8.230 nan 0.000 0.590 194 R N -0.169 120.357 120.500 0.043 0.000 2.240 194 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 194 R C 0.965 177.284 176.300 0.031 0.000 1.011 194 R CA 0.700 56.816 56.100 0.026 0.000 1.007 194 R CB 0.064 30.375 30.300 0.017 0.000 0.911 194 R HN 0.398 nan 8.270 nan 0.000 0.468 195 T N 1.897 116.479 114.554 0.046 0.000 2.841 195 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 195 T C -2.574 172.147 174.700 0.035 0.000 0.991 195 T CA -2.226 59.897 62.100 0.037 0.000 0.966 195 T CB 1.681 70.573 68.868 0.041 0.000 0.962 195 T HN -0.072 nan 8.240 nan 0.000 0.438 196 P HA 0.375 nan 4.420 nan 0.000 0.276 196 P C 0.086 177.393 177.300 0.011 0.000 1.244 196 P CA -0.508 62.603 63.100 0.018 0.000 0.801 196 P CB 0.371 32.080 31.700 0.015 0.000 1.006 197 C N 0.083 119.387 119.300 0.007 0.000 2.520 197 C HA 0.814 5.274 4.460 -0.000 0.000 0.376 197 C C 0.674 175.664 174.990 -0.000 0.000 1.268 197 C CA -0.141 58.876 59.018 -0.002 0.000 2.414 197 C CB -0.012 27.725 27.740 -0.004 0.000 2.521 197 C HN 0.797 nan 8.230 nan 0.000 0.618 198 T N -0.491 114.060 114.554 -0.005 0.000 2.883 198 T HA 0.774 5.123 4.350 -0.000 0.000 0.301 198 T C -0.602 174.093 174.700 -0.008 0.000 1.158 198 T CA -0.158 61.940 62.100 -0.004 0.000 1.007 198 T CB 1.164 70.031 68.868 -0.003 0.000 1.186 198 T HN 2.155 nan 8.240 nan 0.000 0.499 199 V N -1.496 118.414 119.914 -0.007 0.000 3.130 199 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 199 V C -0.650 175.440 176.094 -0.008 0.000 1.158 199 V CA -1.004 61.290 62.300 -0.010 0.000 1.029 199 V CB 1.951 33.770 31.823 -0.008 0.000 1.057 199 V HN 1.046 nan 8.190 nan 0.000 0.436 200 S N 0.673 116.368 115.700 -0.010 0.000 2.389 200 S HA 0.363 4.833 4.470 -0.000 0.000 0.201 200 S C -0.565 174.035 174.600 0.001 0.000 1.422 200 S CA -0.366 57.832 58.200 -0.004 0.000 1.216 200 S CB 0.525 63.722 63.200 -0.005 0.000 1.130 200 S HN 0.914 nan 8.310 nan 0.000 0.465 201 c N 3.737 122.338 118.600 0.003 0.000 2.168 201 c HA 0.376 4.946 4.570 -0.000 0.000 0.333 201 c C 0.722 174.817 174.090 0.008 0.000 1.106 201 c CA -1.491 54.844 56.329 0.009 0.000 1.574 201 c CB -1.545 40.965 42.510 0.002 0.000 2.055 201 c HN 0.643 nan 8.230 nan 0.000 0.473 202 N N 2.494 121.208 118.700 0.023 0.000 2.513 202 N HA 0.261 5.001 4.740 -0.000 0.000 0.268 202 N C -0.102 175.399 175.510 -0.015 0.000 1.180 202 N CA 0.072 53.127 53.050 0.009 0.000 0.948 202 N CB 0.910 39.410 38.487 0.022 0.000 1.083 202 N HN 0.585 nan 8.380 nan 0.000 0.455 203 I N 3.273 123.827 120.570 -0.026 0.000 2.452 203 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 203 I C -1.699 174.379 176.117 -0.065 0.000 1.079 203 I CA -1.535 59.738 61.300 -0.046 0.000 1.387 203 I CB 0.096 38.081 38.000 -0.025 0.000 1.404 203 I HN 0.185 nan 8.210 nan 0.000 0.522 204 P HA 0.021 nan 4.420 nan 0.000 0.265 204 P C 0.933 178.220 177.300 -0.021 0.000 1.193 204 P CA -0.249 62.782 63.100 -0.115 0.000 0.765 204 P CB 0.802 32.357 31.700 -0.242 0.000 0.823 205 V N 3.054 122.957 119.914 -0.019 0.000 2.261 205 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 205 V C 1.456 177.560 176.094 0.018 0.000 1.047 205 V CA 1.277 63.574 62.300 -0.004 0.000 1.015 205 V CB -0.378 31.436 31.823 -0.015 0.000 0.642 205 V HN 0.434 nan 8.190 nan 0.000 0.446 206 V N 0.352 120.291 119.914 0.041 0.000 2.763 206 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 206 V C 0.208 176.326 176.094 0.040 0.000 1.059 206 V CA 1.068 63.386 62.300 0.031 0.000 1.138 206 V CB 1.315 33.153 31.823 0.025 0.000 0.940 206 V HN 0.507 nan 8.190 nan 0.000 0.489 207 S N 3.153 118.840 115.700 -0.021 0.000 2.671 207 S HA 0.972 5.442 4.470 -0.000 0.000 0.277 207 S C -0.364 174.186 174.600 -0.084 0.000 1.165 207 S CA 0.108 58.281 58.200 -0.044 0.000 0.822 207 S CB 1.747 64.931 63.200 -0.027 0.000 1.150 207 S HN 1.579 nan 8.310 nan 0.000 0.479 208 G N 0.901 109.640 108.800 -0.102 0.000 2.490 208 G HA2 0.321 4.281 3.960 -0.000 0.000 0.308 208 G HA3 0.321 4.281 3.960 -0.000 0.000 0.308 208 G C -0.671 174.164 174.900 -0.108 0.000 1.286 208 G CA -0.517 44.520 45.100 -0.104 0.000 0.825 208 G HN 0.604 nan 8.290 nan 0.000 0.479 209 K N -0.025 120.318 120.400 -0.096 0.000 2.228 209 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 209 K C 0.451 176.989 176.600 -0.104 0.000 1.051 209 K CA 1.715 57.951 56.287 -0.085 0.000 0.960 209 K CB 0.058 32.524 32.500 -0.057 0.000 0.743 209 K HN 0.578 nan 8.250 nan 0.000 0.458 210 E N -2.320 117.812 120.200 -0.114 0.000 2.394 210 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 210 E C 0.109 176.622 176.600 -0.145 0.000 1.065 210 E CA -0.741 55.593 56.400 -0.110 0.000 0.885 210 E CB -0.111 29.553 29.700 -0.060 0.000 1.659 210 E HN -0.164 nan 8.360 nan 0.000 0.462 211 c N -0.115 118.410 118.600 -0.124 0.000 2.450 211 c HA -0.018 4.552 4.570 -0.000 0.000 0.279 211 c C 2.294 176.261 174.090 -0.205 0.000 1.335 211 c CA 1.196 57.417 56.329 -0.181 0.000 1.749 211 c CB -0.755 41.702 42.510 -0.088 0.000 1.963 211 c HN 0.906 nan 8.230 nan 0.000 0.501 212 E N 2.105 122.199 120.200 -0.176 0.000 2.023 212 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 212 E C 1.964 178.459 176.600 -0.175 0.000 1.003 212 E CA 2.100 58.384 56.400 -0.193 0.000 0.809 212 E CB -0.571 29.019 29.700 -0.184 0.000 0.755 212 E HN 0.649 nan 8.360 nan 0.000 0.449 213 E N -0.132 119.976 120.200 -0.153 0.000 2.085 213 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 213 E C 2.219 178.720 176.600 -0.165 0.000 0.994 213 E CA 1.673 57.989 56.400 -0.140 0.000 0.801 213 E CB -0.267 29.363 29.700 -0.118 0.000 0.743 213 E HN 0.462 nan 8.360 nan 0.000 0.453 214 I N 0.802 121.241 120.570 -0.219 0.000 2.264 214 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 214 I C 2.603 178.555 176.117 -0.276 0.000 1.111 214 I CA 0.895 62.020 61.300 -0.293 0.000 1.382 214 I CB -0.205 37.493 38.000 -0.502 0.000 1.060 214 I HN 0.283 nan 8.210 nan 0.000 0.418 215 I N 0.493 120.914 120.570 -0.248 0.000 2.676 215 I HA -0.192 3.978 4.170 -0.000 0.000 0.259 215 I C 2.467 178.503 176.117 -0.134 0.000 1.194 215 I CA 1.052 62.242 61.300 -0.183 0.000 1.473 215 I CB -0.138 37.770 38.000 -0.154 0.000 1.096 215 I HN 0.106 nan 8.210 nan 0.000 0.443 216 R N 0.365 120.783 120.500 -0.136 0.000 2.276 216 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 216 R C 1.240 177.483 176.300 -0.095 0.000 1.017 216 R CA 0.454 56.489 56.100 -0.108 0.000 1.010 216 R CB 0.124 30.359 30.300 -0.109 0.000 0.900 216 R HN 0.289 nan 8.270 nan 0.000 0.469 217 K N -0.743 119.594 120.400 -0.106 0.000 2.397 217 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 217 K C 0.647 177.203 176.600 -0.072 0.000 1.022 217 K CA 0.457 56.692 56.287 -0.086 0.000 1.141 217 K CB 1.352 33.797 32.500 -0.092 0.000 0.857 217 K HN 0.289 nan 8.250 nan 0.000 0.514 218 G N 0.900 109.657 108.800 -0.073 0.000 2.284 218 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 218 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 218 G C 0.539 175.413 174.900 -0.042 0.000 1.009 218 G CA -0.372 44.697 45.100 -0.051 0.000 0.625 218 G HN 0.395 nan 8.290 nan 0.000 0.501 219 G N 0.781 109.540 108.800 -0.069 0.000 2.576 219 G HA2 0.405 4.365 3.960 -0.000 0.000 0.291 219 G HA3 0.405 4.365 3.960 -0.000 0.000 0.291 219 G C 0.757 175.649 174.900 -0.013 0.000 0.782 219 G CA 0.871 45.954 45.100 -0.029 0.000 1.886 219 G HN 0.624 nan 8.290 nan 0.000 0.493 220 E N 0.938 121.158 120.200 0.033 0.000 2.170 220 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 220 E C 1.770 178.412 176.600 0.071 0.000 0.981 220 E CA 0.799 57.217 56.400 0.030 0.000 0.830 220 E CB 0.120 29.830 29.700 0.015 0.000 0.775 220 E HN 0.599 nan 8.360 nan 0.000 0.470 221 T N -0.771 113.845 114.554 0.102 0.000 2.913 221 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 221 T C 0.283 175.074 174.700 0.150 0.000 1.029 221 T CA -0.781 61.379 62.100 0.100 0.000 1.104 221 T CB 1.615 70.501 68.868 0.030 0.000 0.964 221 T HN -0.254 nan 8.240 nan 0.000 0.532 222 S N 3.246 119.021 115.700 0.124 0.000 2.422 222 S HA 0.395 4.865 4.470 -0.000 0.000 0.283 222 S C 0.189 174.748 174.600 -0.067 0.000 1.163 222 S CA -0.685 57.573 58.200 0.097 0.000 1.054 222 S CB -0.403 62.931 63.200 0.222 0.000 0.967 222 S HN 0.902 nan 8.310 nan 0.000 0.499 223 E N 2.211 122.151 120.200 -0.433 0.000 2.357 223 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 223 E C -1.140 174.993 176.600 -0.780 0.000 1.164 223 E CA -1.054 54.985 56.400 -0.602 0.000 0.893 223 E CB 0.576 30.126 29.700 -0.251 0.000 1.619 223 E HN 0.359 nan 8.360 nan 0.000 0.464 224 M N 2.074 121.421 119.600 -0.420 0.000 2.143 224 M HA 0.317 4.797 4.480 -0.000 0.000 0.348 224 M C -1.846 174.271 176.300 -0.305 0.000 1.375 224 M CA 0.006 55.174 55.300 -0.220 0.000 1.124 224 M CB -0.465 32.109 32.600 -0.042 0.000 1.669 224 M HN 0.621 nan 8.290 nan 0.000 0.469 225 Y N 3.609 123.837 120.300 -0.119 0.000 2.730 225 Y HA 0.608 5.158 4.550 -0.000 0.000 0.325 225 Y C -0.712 175.131 175.900 -0.096 0.000 1.132 225 Y CA -0.835 57.203 58.100 -0.104 0.000 1.206 225 Y CB 1.257 39.646 38.460 -0.119 0.000 1.390 225 Y HN 0.591 nan 8.280 nan 0.000 0.555 226 L N 2.700 123.986 121.223 0.106 0.000 2.341 226 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 226 L C -0.860 175.959 176.870 -0.085 0.000 1.005 226 L CA -0.687 54.144 54.840 -0.014 0.000 0.818 226 L CB 1.119 43.174 42.059 -0.007 0.000 1.259 226 L HN 0.513 nan 8.230 nan 0.000 0.418 227 I N 1.097 121.530 120.570 -0.228 0.000 2.828 227 I HA 0.633 4.803 4.170 -0.000 0.000 0.302 227 I C -1.219 174.700 176.117 -0.331 0.000 1.101 227 I CA -0.699 60.434 61.300 -0.279 0.000 1.031 227 I CB 2.252 40.049 38.000 -0.338 0.000 1.231 227 I HN 0.743 nan 8.210 nan 0.000 0.427 228 Q N 4.808 124.490 119.800 -0.196 0.000 3.090 228 Q HA 0.432 4.772 4.340 -0.000 0.000 0.241 228 Q C -2.385 173.583 176.000 -0.053 0.000 0.958 228 Q CA -1.559 54.183 55.803 -0.102 0.000 0.715 228 Q CB 1.819 30.532 28.738 -0.042 0.000 1.298 228 Q HN 0.512 nan 8.270 nan 0.000 0.468 229 P HA -0.132 nan 4.420 nan 0.000 0.217 229 P C -0.410 176.905 177.300 0.026 0.000 1.148 229 P CA 1.410 64.518 63.100 0.013 0.000 0.834 229 P CB 0.261 32.012 31.700 0.085 0.000 0.783 230 D N -3.819 116.606 120.400 0.042 0.000 2.859 230 D HA 0.207 4.847 4.640 -0.000 0.000 0.223 230 D C 0.540 176.858 176.300 0.031 0.000 1.218 230 D CA -0.514 53.506 54.000 0.033 0.000 0.850 230 D CB 0.860 41.685 40.800 0.042 0.000 1.656 230 D HN -0.380 nan 8.370 nan 0.000 0.484 231 S N 0.577 116.289 115.700 0.019 0.000 2.465 231 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 231 S C 1.795 176.409 174.600 0.023 0.000 1.000 231 S CA 1.374 59.583 58.200 0.016 0.000 0.964 231 S CB -0.264 62.942 63.200 0.009 0.000 0.763 231 S HN 0.598 nan 8.310 nan 0.000 0.512 232 S N 0.771 116.489 115.700 0.029 0.000 2.406 232 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 232 S C 0.876 175.500 174.600 0.040 0.000 1.030 232 S CA 0.212 58.430 58.200 0.030 0.000 0.958 232 S CB -0.531 62.687 63.200 0.029 0.000 0.811 232 S HN 0.337 nan 8.310 nan 0.000 0.489 233 V N 2.565 122.512 119.914 0.055 0.000 2.649 233 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 233 V C 0.037 176.184 176.094 0.089 0.000 1.055 233 V CA -0.967 61.379 62.300 0.076 0.000 1.023 233 V CB 0.976 32.866 31.823 0.112 0.000 0.992 233 V HN 0.513 nan 8.190 nan 0.000 0.480 234 K N 6.208 126.662 120.400 0.091 0.000 2.401 234 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 234 K C -2.420 174.270 176.600 0.149 0.000 1.018 234 K CA -1.313 55.029 56.287 0.091 0.000 0.981 234 K CB 0.680 33.223 32.500 0.072 0.000 0.933 234 K HN 0.598 nan 8.250 nan 0.000 0.477 235 P HA -0.001 nan 4.420 nan 0.000 0.267 235 P C -1.432 175.948 177.300 0.134 0.000 1.205 235 P CA 0.284 63.421 63.100 0.061 0.000 0.765 235 P CB 0.107 31.811 31.700 0.007 0.000 0.828 236 Y N 0.298 120.599 120.300 0.001 0.000 2.630 236 Y HA 0.687 5.237 4.550 -0.000 0.000 0.337 236 Y C 0.040 175.939 175.900 -0.001 0.000 1.051 236 Y CA -1.736 56.361 58.100 -0.005 0.000 1.121 236 Y CB 1.263 39.717 38.460 -0.010 0.000 1.299 236 Y HN 0.107 nan 8.280 nan 0.000 0.498 237 R N 1.336 121.935 120.500 0.164 0.000 2.357 237 R HA 0.704 5.044 4.340 -0.000 0.000 0.296 237 R C -1.310 175.050 176.300 0.101 0.000 1.052 237 R CA -0.886 55.252 56.100 0.062 0.000 0.988 237 R CB 1.777 32.091 30.300 0.023 0.000 1.025 237 R HN 0.661 nan 8.270 nan 0.000 0.469 238 V N 2.994 122.946 119.914 0.064 0.000 3.178 238 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 238 V C -1.867 174.335 176.094 0.180 0.000 1.262 238 V CA -0.870 61.516 62.300 0.143 0.000 1.030 238 V CB 2.307 34.224 31.823 0.157 0.000 1.074 238 V HN 0.711 nan 8.190 nan 0.000 0.438 239 Y N 3.616 124.037 120.300 0.202 0.000 2.326 239 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 239 Y C 0.032 176.077 175.900 0.243 0.000 1.023 239 Y CA -0.375 57.855 58.100 0.216 0.000 1.143 239 Y CB 1.073 39.687 38.460 0.256 0.000 1.183 239 Y HN 0.730 nan 8.280 nan 0.000 0.485 240 c N 5.775 124.315 118.600 -0.099 0.000 2.295 240 c HA 0.222 4.792 4.570 -0.000 0.000 0.331 240 c C -0.178 173.979 174.090 0.112 0.000 1.280 240 c CA -0.818 55.560 56.329 0.082 0.000 1.746 240 c CB 0.145 42.698 42.510 0.071 0.000 2.328 240 c HN 0.753 nan 8.230 nan 0.000 0.521 241 D N 4.056 124.645 120.400 0.315 0.000 2.485 241 D HA 0.215 4.855 4.640 -0.000 0.000 0.221 241 D C 0.579 177.056 176.300 0.295 0.000 1.112 241 D CA -0.323 53.894 54.000 0.362 0.000 0.911 241 D CB 0.534 41.556 40.800 0.369 0.000 1.019 241 D HN 0.367 nan 8.370 nan 0.000 0.516 242 M N 2.330 122.047 119.600 0.194 0.000 2.581 242 M HA 0.141 4.621 4.480 -0.000 0.000 0.224 242 M C 0.260 176.641 176.300 0.134 0.000 1.171 242 M CA 0.164 55.540 55.300 0.127 0.000 0.993 242 M CB -0.851 31.794 32.600 0.075 0.000 1.685 242 M HN 0.244 nan 8.290 nan 0.000 0.479 243 N N -0.177 118.628 118.700 0.174 0.000 2.672 243 N HA 0.035 4.775 4.740 -0.000 0.000 0.229 243 N C -0.044 175.558 175.510 0.153 0.000 1.043 243 N CA 0.266 53.398 53.050 0.137 0.000 0.932 243 N CB 0.182 38.737 38.487 0.113 0.000 1.500 243 N HN 0.092 nan 8.380 nan 0.000 0.445 244 T N 2.475 117.131 114.554 0.171 0.000 2.792 244 T HA -0.002 4.348 4.350 -0.000 0.000 0.286 244 T C -0.334 174.539 174.700 0.289 0.000 0.970 244 T CA 0.445 62.623 62.100 0.129 0.000 1.187 244 T CB -0.143 68.708 68.868 -0.029 0.000 0.915 244 T HN 0.224 nan 8.240 nan 0.000 0.529 245 E N 3.618 123.943 120.200 0.209 0.000 2.197 245 E HA -0.321 4.029 4.350 -0.000 0.000 0.184 245 E C 0.537 177.307 176.600 0.284 0.000 1.439 245 E CA 0.118 56.675 56.400 0.262 0.000 0.688 245 E CB -1.140 28.755 29.700 0.325 0.000 1.090 245 E HN 0.779 nan 8.360 nan 0.000 0.341 246 N N -2.428 116.369 118.700 0.162 0.000 2.984 246 N HA -0.195 4.545 4.740 -0.000 0.000 0.227 246 N C 0.598 176.121 175.510 0.022 0.000 0.903 246 N CA 1.368 54.460 53.050 0.070 0.000 0.995 246 N CB -1.487 37.016 38.487 0.026 0.000 1.065 246 N HN 0.893 nan 8.380 nan 0.000 0.585 247 G N -0.850 108.015 108.800 0.109 0.000 2.804 247 G HA2 0.231 4.191 3.960 -0.000 0.000 0.230 247 G HA3 0.231 4.191 3.960 -0.000 0.000 0.230 247 G C 0.808 175.572 174.900 -0.227 0.000 1.386 247 G CA 1.164 46.294 45.100 0.051 0.000 0.875 247 G HN 1.431 nan 8.290 nan 0.000 0.557 248 G N -2.622 106.069 108.800 -0.180 0.000 2.157 248 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 248 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 248 G C 0.422 175.143 174.900 -0.298 0.000 0.982 248 G CA 0.830 45.762 45.100 -0.281 0.000 0.650 248 G HN 1.466 nan 8.290 nan 0.000 0.527 249 W N 1.022 122.335 121.300 0.022 0.000 2.287 249 W HA 0.571 5.231 4.660 -0.000 0.000 0.313 249 W C 0.487 177.045 176.519 0.065 0.000 1.267 249 W CA -0.139 57.235 57.345 0.047 0.000 1.201 249 W CB 1.082 30.574 29.460 0.053 0.000 1.196 249 W HN 0.010 nan 8.180 nan 0.000 0.536 250 T N 3.364 118.122 114.554 0.339 0.000 2.770 250 T HA 0.277 4.627 4.350 -0.000 0.000 0.297 250 T C -0.172 174.690 174.700 0.270 0.000 0.997 250 T CA -0.666 61.584 62.100 0.249 0.000 0.949 250 T CB 0.480 69.450 68.868 0.171 0.000 0.941 250 T HN 0.062 nan 8.240 nan 0.000 0.457 251 V N 5.582 125.669 119.914 0.289 0.000 2.521 251 V HA 0.097 4.217 4.120 -0.000 0.000 0.286 251 V C 0.848 176.995 176.094 0.087 0.000 1.034 251 V CA -0.045 62.365 62.300 0.184 0.000 1.045 251 V CB 0.481 32.445 31.823 0.235 0.000 0.974 251 V HN 0.795 nan 8.190 nan 0.000 0.480 252 I N 2.236 122.761 120.570 -0.075 0.000 3.616 252 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 252 I C 0.716 176.561 176.117 -0.453 0.000 1.226 252 I CA 1.038 62.213 61.300 -0.209 0.000 1.394 252 I CB 0.024 37.942 38.000 -0.137 0.000 1.171 252 I HN 0.672 nan 8.210 nan 0.000 0.442 253 Q N 1.362 120.971 119.800 -0.319 0.000 2.377 253 Q HA 0.362 4.702 4.340 -0.000 0.000 0.279 253 Q C -1.910 173.983 176.000 -0.177 0.000 1.049 253 Q CA -0.349 55.361 55.803 -0.155 0.000 0.825 253 Q CB 3.117 32.057 28.738 0.337 0.000 1.401 253 Q HN 0.221 nan 8.270 nan 0.000 0.404 254 N N 1.280 119.914 118.700 -0.110 0.000 2.431 254 N HA 0.478 5.218 4.740 -0.000 0.000 0.275 254 N C -1.980 173.516 175.510 -0.022 0.000 1.091 254 N CA -0.371 52.623 53.050 -0.092 0.000 0.922 254 N CB 1.341 39.739 38.487 -0.150 0.000 1.666 254 N HN 0.477 nan 8.380 nan 0.000 0.484 255 R N 1.911 122.368 120.500 -0.071 0.000 2.621 255 R HA 0.410 4.750 4.340 -0.000 0.000 0.284 255 R C -0.288 175.984 176.300 -0.046 0.000 0.998 255 R CA -0.414 55.638 56.100 -0.080 0.000 0.895 255 R CB 1.470 31.718 30.300 -0.088 0.000 1.195 255 R HN 0.918 nan 8.270 nan 0.000 0.450 256 Q N -0.501 119.245 119.800 -0.089 0.000 1.784 256 Q HA 0.076 4.416 4.340 -0.000 0.000 0.191 256 Q C -0.593 175.308 176.000 -0.165 0.000 0.694 256 Q CA 0.237 55.986 55.803 -0.090 0.000 0.794 256 Q CB 0.592 29.273 28.738 -0.094 0.000 1.209 256 Q HN 0.516 nan 8.270 nan 0.000 0.406 257 D N -0.805 119.361 120.400 -0.390 0.000 2.480 257 D HA 0.206 4.846 4.640 -0.000 0.000 0.276 257 D C 1.059 177.005 176.300 -0.591 0.000 1.294 257 D CA 0.485 54.276 54.000 -0.348 0.000 0.829 257 D CB 0.390 41.162 40.800 -0.046 0.000 1.242 257 D HN 0.345 nan 8.370 nan 0.000 0.513 258 G N 0.909 109.141 108.800 -0.947 0.000 2.143 258 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.248 258 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.248 258 G C 1.200 176.025 174.900 -0.125 0.000 0.991 258 G CA 0.961 45.749 45.100 -0.519 0.000 0.689 258 G HN 0.869 nan 8.290 nan 0.000 0.522 259 S N -1.838 113.810 115.700 -0.087 0.000 2.481 259 S HA 0.380 4.850 4.470 -0.000 0.000 0.231 259 S C 0.909 175.549 174.600 0.067 0.000 0.996 259 S CA 1.089 59.290 58.200 0.002 0.000 0.942 259 S CB 0.420 63.624 63.200 0.007 0.000 0.768 259 S HN 0.988 nan 8.310 nan 0.000 0.520 260 V N 1.662 121.659 119.914 0.140 0.000 2.769 260 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 260 V C -0.878 175.403 176.094 0.311 0.000 1.061 260 V CA -1.033 61.408 62.300 0.235 0.000 0.931 260 V CB 1.822 33.864 31.823 0.365 0.000 1.010 260 V HN 0.253 nan 8.190 nan 0.000 0.433 261 D N 1.331 121.839 120.400 0.181 0.000 2.295 261 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 261 D C -0.014 176.339 176.300 0.089 0.000 1.154 261 D CA 0.049 54.133 54.000 0.141 0.000 0.857 261 D CB 0.903 41.706 40.800 0.006 0.000 1.117 261 D HN 0.329 nan 8.370 nan 0.000 0.468 262 F N 1.497 121.470 119.950 0.038 0.000 2.731 262 F HA 0.305 4.832 4.527 -0.000 0.000 0.298 262 F C 1.952 177.829 175.800 0.129 0.000 1.106 262 F CA -0.221 57.842 58.000 0.105 0.000 1.329 262 F CB 0.534 39.689 39.000 0.258 0.000 1.100 262 F HN 0.487 nan 8.300 nan 0.000 0.592 263 G N 2.231 111.177 108.800 0.243 0.000 2.916 263 G HA2 0.326 4.286 3.960 -0.000 0.000 0.280 263 G HA3 0.326 4.286 3.960 -0.000 0.000 0.280 263 G C 0.273 175.339 174.900 0.277 0.000 0.758 263 G CA -0.291 44.973 45.100 0.274 0.000 1.993 263 G HN 0.098 nan 8.290 nan 0.000 0.564 264 R N 0.584 121.248 120.500 0.273 0.000 2.919 264 R HA 0.445 4.785 4.340 -0.000 0.000 0.260 264 R C 0.017 176.422 176.300 0.175 0.000 1.067 264 R CA -0.972 55.205 56.100 0.128 0.000 1.003 264 R CB 2.094 32.153 30.300 -0.401 0.000 1.192 264 R HN 0.231 nan 8.270 nan 0.000 0.488 265 K N 0.310 120.693 120.400 -0.028 0.000 2.273 265 K HA 0.012 4.332 4.320 -0.000 0.000 0.240 265 K C 0.925 177.648 176.600 0.205 0.000 1.056 265 K CA -0.431 55.791 56.287 -0.108 0.000 0.910 265 K CB 0.547 32.957 32.500 -0.150 0.000 1.196 265 K HN 0.532 nan 8.250 nan 0.000 0.509 266 W N 1.645 122.968 121.300 0.038 0.000 2.333 266 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 266 W C 1.442 178.079 176.519 0.197 0.000 1.215 266 W CA 2.210 59.653 57.345 0.163 0.000 1.278 266 W CB -0.287 29.239 29.460 0.109 0.000 1.154 266 W HN 0.741 nan 8.180 nan 0.000 0.486 267 D N -0.514 120.060 120.400 0.290 0.000 2.116 267 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 267 D C -0.755 175.599 176.300 0.090 0.000 0.998 267 D CA 2.182 56.285 54.000 0.171 0.000 0.836 267 D CB -1.248 39.647 40.800 0.159 0.000 0.951 267 D HN 0.020 nan 8.370 nan 0.000 0.449 268 P HA -0.128 nan 4.420 nan 0.000 0.215 268 P C 0.843 178.278 177.300 0.225 0.000 1.153 268 P CA 1.149 64.308 63.100 0.099 0.000 0.853 268 P CB -0.121 31.533 31.700 -0.077 0.000 0.788 269 Y N -0.322 120.060 120.300 0.137 0.000 2.509 269 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 269 Y C 2.417 178.238 175.900 -0.132 0.000 1.133 269 Y CA 1.166 59.314 58.100 0.079 0.000 1.283 269 Y CB -0.340 38.067 38.460 -0.088 0.000 1.001 269 Y HN -0.102 nan 8.280 nan 0.000 0.555 270 K N -0.260 120.074 120.400 -0.110 0.000 2.044 270 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 270 K C 1.798 178.348 176.600 -0.082 0.000 1.049 270 K CA 1.233 57.402 56.287 -0.197 0.000 0.945 270 K CB 0.113 32.538 32.500 -0.125 0.000 0.724 270 K HN 0.141 nan 8.250 nan 0.000 0.440 271 Q N -0.078 119.715 119.800 -0.012 0.000 2.096 271 Q HA 0.124 4.464 4.340 -0.000 0.000 0.197 271 Q C 0.798 176.773 176.000 -0.043 0.000 0.964 271 Q CA 1.184 56.976 55.803 -0.018 0.000 0.838 271 Q CB 0.189 28.940 28.738 0.020 0.000 0.906 271 Q HN 0.528 nan 8.270 nan 0.000 0.444 272 G N 0.735 109.549 108.800 0.023 0.000 2.539 272 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 272 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 272 G C -0.938 173.988 174.900 0.043 0.000 1.258 272 G CA -0.473 44.597 45.100 -0.049 0.000 0.846 272 G HN 0.249 nan 8.290 nan 0.000 0.647 273 F N -1.479 118.453 119.950 -0.030 0.000 2.773 273 F HA 0.933 5.460 4.527 0.000 0.000 0.314 273 F C 0.641 176.418 175.800 -0.038 0.000 1.160 273 F CA -0.076 57.872 58.000 -0.086 0.000 0.920 273 F CB 0.987 39.869 39.000 -0.198 0.000 1.323 273 F HN 2.548 nan 8.300 nan 0.000 0.457 274 G N 1.216 110.178 108.800 0.271 0.000 2.526 274 G HA2 0.046 4.006 3.960 -0.000 0.000 0.250 274 G HA3 0.046 4.006 3.960 -0.000 0.000 0.250 274 G C -2.116 172.841 174.900 0.095 0.000 1.289 274 G CA -0.775 44.455 45.100 0.215 0.000 0.947 274 G HN 1.002 nan 8.290 nan 0.000 0.517 275 N N 0.417 119.179 118.700 0.102 0.000 2.446 275 N HA 0.393 5.133 4.740 -0.000 0.000 0.265 275 N C 1.416 176.874 175.510 -0.085 0.000 0.975 275 N CA -0.139 52.915 53.050 0.006 0.000 0.928 275 N CB 1.962 40.474 38.487 0.042 0.000 1.160 275 N HN 0.397 nan 8.380 nan 0.000 0.495 276 V N 0.991 120.711 119.914 -0.324 0.000 2.343 276 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 276 V C 1.049 177.104 176.094 -0.065 0.000 1.051 276 V CA 1.752 63.710 62.300 -0.570 0.000 1.036 276 V CB -0.453 31.085 31.823 -0.474 0.000 0.654 276 V HN 0.825 nan 8.190 nan 0.000 0.451 277 A N -1.123 121.703 122.820 0.011 0.000 2.586 277 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 277 A C -0.377 177.236 177.584 0.049 0.000 1.086 277 A CA 0.220 52.321 52.037 0.108 0.000 0.665 277 A CB 1.581 20.724 19.000 0.239 0.000 1.279 277 A HN 0.295 nan 8.150 nan 0.000 0.423 278 T N -1.284 113.298 114.554 0.047 0.000 2.883 278 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 278 T C -0.495 174.196 174.700 -0.015 0.000 1.117 278 T CA -0.776 61.329 62.100 0.008 0.000 1.006 278 T CB 0.972 69.839 68.868 -0.001 0.000 1.191 278 T HN 0.615 nan 8.240 nan 0.000 0.508 279 N N 1.307 119.980 118.700 -0.044 0.000 2.492 279 N HA 0.342 5.082 4.740 -0.000 0.000 0.260 279 N C -0.254 175.183 175.510 -0.121 0.000 1.215 279 N CA 0.051 53.044 53.050 -0.096 0.000 0.923 279 N CB 0.482 38.919 38.487 -0.084 0.000 1.092 279 N HN 0.729 nan 8.380 nan 0.000 0.448 280 T N 0.462 114.885 114.554 -0.219 0.000 2.749 280 T HA 0.151 4.501 4.350 -0.000 0.000 0.295 280 T C 0.602 175.203 174.700 -0.165 0.000 0.936 280 T CA -0.670 61.308 62.100 -0.203 0.000 1.060 280 T CB 0.677 69.347 68.868 -0.331 0.000 0.904 280 T HN 0.709 nan 8.240 nan 0.000 0.500 281 D N 4.683 125.024 120.400 -0.097 0.000 3.509 281 D HA -0.362 4.278 4.640 -0.000 0.000 0.540 281 D C 1.872 178.128 176.300 -0.073 0.000 0.574 281 D CA 2.133 56.092 54.000 -0.069 0.000 1.198 281 D CB -1.235 39.535 40.800 -0.050 0.000 0.254 281 D HN 0.649 nan 8.370 nan 0.000 0.216 282 G N -0.756 108.005 108.800 -0.064 0.000 2.459 282 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.213 282 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.213 282 G C 0.399 175.260 174.900 -0.065 0.000 1.155 282 G CA 0.391 45.461 45.100 -0.050 0.000 0.811 282 G HN 0.452 nan 8.290 nan 0.000 0.534 283 K N 0.914 121.251 120.400 -0.105 0.000 2.604 283 K HA -0.101 4.219 4.320 -0.000 0.000 0.277 283 K C 0.949 177.482 176.600 -0.111 0.000 0.966 283 K CA 0.954 57.161 56.287 -0.134 0.000 0.991 283 K CB 0.239 32.459 32.500 -0.466 0.000 0.865 283 K HN 0.503 nan 8.250 nan 0.000 0.511 284 N N 0.226 118.959 118.700 0.056 0.000 2.313 284 N HA 0.073 4.813 4.740 -0.000 0.000 0.207 284 N C -0.892 174.715 175.510 0.162 0.000 1.141 284 N CA -0.192 52.914 53.050 0.093 0.000 0.830 284 N CB -0.088 38.468 38.487 0.115 0.000 1.008 284 N HN 0.512 nan 8.380 nan 0.000 0.481 285 Y N -3.274 117.005 120.300 -0.035 0.000 2.615 285 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 285 Y C -1.019 174.861 175.900 -0.034 0.000 1.089 285 Y CA -2.520 55.549 58.100 -0.051 0.000 1.049 285 Y CB 0.594 39.004 38.460 -0.084 0.000 1.296 285 Y HN -0.142 nan 8.280 nan 0.000 0.470 286 c N 2.479 121.090 118.600 0.019 0.000 2.158 286 c HA 0.512 5.082 4.570 -0.000 0.000 0.350 286 c C 1.462 175.601 174.090 0.081 0.000 1.064 286 c CA 0.131 56.458 56.329 -0.005 0.000 1.507 286 c CB -0.877 41.654 42.510 0.035 0.000 1.934 286 c HN 1.105 nan 8.230 nan 0.000 0.479 287 G N 2.390 111.193 108.800 0.005 0.000 3.233 287 G HA2 0.279 4.239 3.960 -0.000 0.000 0.227 287 G HA3 0.279 4.239 3.960 -0.000 0.000 0.227 287 G C 0.240 175.300 174.900 0.266 0.000 1.175 287 G CA 0.113 45.308 45.100 0.159 0.000 0.781 287 G HN 0.650 nan 8.290 nan 0.000 0.542 288 L N 1.756 123.106 121.223 0.212 0.000 2.341 288 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 288 L C -2.209 174.689 176.870 0.046 0.000 1.005 288 L CA -2.257 52.651 54.840 0.114 0.000 0.818 288 L CB 2.862 44.931 42.059 0.018 0.000 1.259 288 L HN -0.088 nan 8.230 nan 0.000 0.418 289 P HA 0.223 nan 4.420 nan 0.000 0.276 289 P C -0.475 176.761 177.300 -0.108 0.000 1.252 289 P CA -0.123 62.692 63.100 -0.476 0.000 0.802 289 P CB 1.723 32.832 31.700 -0.984 0.000 1.035 290 G N 0.165 108.990 108.800 0.041 0.000 3.016 290 G HA2 0.362 4.322 3.960 -0.000 0.000 0.270 290 G HA3 0.362 4.322 3.960 -0.000 0.000 0.270 290 G C -1.007 174.010 174.900 0.195 0.000 1.352 290 G CA -0.650 44.502 45.100 0.088 0.000 1.060 290 G HN 0.449 nan 8.290 nan 0.000 0.538 291 E N -0.249 120.076 120.200 0.208 0.000 2.259 291 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 291 E C -1.209 175.673 176.600 0.471 0.000 1.027 291 E CA -0.090 56.488 56.400 0.297 0.000 0.838 291 E CB 1.400 31.267 29.700 0.280 0.000 1.066 291 E HN 0.531 nan 8.360 nan 0.000 0.401 292 Y N 0.118 120.589 120.300 0.285 0.000 2.779 292 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 292 Y C -2.123 173.802 175.900 0.042 0.000 1.252 292 Y CA -1.349 56.789 58.100 0.064 0.000 1.072 292 Y CB 1.163 39.610 38.460 -0.023 0.000 1.343 292 Y HN 0.591 nan 8.280 nan 0.000 0.450 293 W N 5.129 126.114 121.300 -0.525 0.000 2.543 293 W HA 0.331 4.991 4.660 -0.000 0.000 0.318 293 W C -0.350 175.986 176.519 -0.304 0.000 1.002 293 W CA -1.000 55.987 57.345 -0.596 0.000 1.302 293 W CB 2.087 30.823 29.460 -1.207 0.000 1.299 293 W HN 0.911 nan 8.180 nan 0.000 0.424 294 L N 5.259 126.237 121.223 -0.407 0.000 2.064 294 L HA 0.013 4.353 4.340 -0.000 0.000 0.216 294 L C 0.887 177.540 176.870 -0.361 0.000 1.077 294 L CA 2.975 57.691 54.840 -0.208 0.000 0.766 294 L CB -0.704 41.253 42.059 -0.169 0.000 0.890 294 L HN 0.673 nan 8.230 nan 0.000 0.435 295 G N -2.059 106.365 108.800 -0.626 0.000 2.801 295 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.648 295 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.648 295 G C 0.092 174.747 174.900 -0.407 0.000 1.415 295 G CA -0.041 44.858 45.100 -0.334 0.000 0.887 295 G HN 0.239 nan 8.290 nan 0.000 0.627 296 N N 0.244 118.722 118.700 -0.371 0.000 2.149 296 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 296 N C 1.489 176.701 175.510 -0.498 0.000 1.019 296 N CA 1.360 53.968 53.050 -0.737 0.000 0.857 296 N CB 0.054 37.468 38.487 -1.789 0.000 0.997 296 N HN 0.579 nan 8.380 nan 0.000 0.426 297 D N 1.077 121.333 120.400 -0.239 0.000 2.084 297 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 297 D C 1.819 178.080 176.300 -0.065 0.000 0.990 297 D CA 1.126 55.127 54.000 0.002 0.000 0.826 297 D CB -0.058 40.755 40.800 0.022 0.000 0.971 297 D HN 0.256 nan 8.370 nan 0.000 0.453 298 K N 0.393 120.690 120.400 -0.172 0.000 2.032 298 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 298 K C 2.403 178.955 176.600 -0.080 0.000 1.048 298 K CA 0.768 56.944 56.287 -0.184 0.000 0.927 298 K CB -0.196 32.069 32.500 -0.392 0.000 0.712 298 K HN 0.189 nan 8.250 nan 0.000 0.441 299 I N 0.816 121.301 120.570 -0.141 0.000 2.163 299 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 299 I C 2.760 178.853 176.117 -0.039 0.000 1.085 299 I CA 1.066 62.315 61.300 -0.085 0.000 1.347 299 I CB -0.436 37.466 38.000 -0.164 0.000 1.044 299 I HN 0.187 nan 8.210 nan 0.000 0.408 300 S N 0.303 115.989 115.700 -0.024 0.000 2.365 300 S HA -0.319 4.151 4.470 -0.000 0.000 0.221 300 S C 2.159 176.760 174.600 0.002 0.000 1.037 300 S CA 1.945 60.158 58.200 0.021 0.000 1.060 300 S CB -0.426 62.867 63.200 0.155 0.000 0.974 300 S HN 0.434 nan 8.310 nan 0.000 0.427 301 Q N 0.528 120.345 119.800 0.028 0.000 2.133 301 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 301 Q C 2.273 178.293 176.000 0.034 0.000 0.991 301 Q CA 1.841 57.665 55.803 0.034 0.000 0.867 301 Q CB -0.556 28.210 28.738 0.047 0.000 0.911 301 Q HN 0.670 nan 8.270 nan 0.000 0.417 302 L N 0.279 121.528 121.223 0.044 0.000 1.994 302 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 302 L C 2.749 179.637 176.870 0.030 0.000 1.071 302 L CA 1.958 56.834 54.840 0.060 0.000 0.745 302 L CB -0.991 41.125 42.059 0.096 0.000 0.892 302 L HN 0.370 nan 8.230 nan 0.000 0.431 303 T N -2.571 111.970 114.554 -0.022 0.000 2.881 303 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 303 T C 1.826 176.487 174.700 -0.065 0.000 1.068 303 T CA 0.909 62.956 62.100 -0.089 0.000 1.131 303 T CB -0.293 68.362 68.868 -0.355 0.000 0.871 303 T HN 0.325 nan 8.240 nan 0.000 0.479 304 R N 0.228 120.702 120.500 -0.043 0.000 2.297 304 R HA 0.347 4.687 4.340 -0.000 0.000 0.197 304 R C 2.299 178.601 176.300 0.003 0.000 0.943 304 R CA 0.251 56.337 56.100 -0.022 0.000 1.038 304 R CB -0.275 30.015 30.300 -0.015 0.000 0.957 304 R HN 0.463 nan 8.270 nan 0.000 0.484 305 M N 0.171 119.779 119.600 0.013 0.000 2.358 305 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 305 M C 1.025 177.338 176.300 0.021 0.000 1.064 305 M CA 1.165 56.476 55.300 0.019 0.000 1.093 305 M CB -0.001 32.612 32.600 0.022 0.000 1.401 305 M HN 0.246 nan 8.290 nan 0.000 0.440 306 G N -0.830 107.987 108.800 0.028 0.000 2.321 306 G HA2 0.293 4.253 3.960 -0.000 0.000 0.296 306 G HA3 0.293 4.253 3.960 -0.000 0.000 0.296 306 G C -3.173 171.765 174.900 0.063 0.000 1.287 306 G CA -1.108 44.017 45.100 0.042 0.000 0.846 306 G HN -0.165 nan 8.290 nan 0.000 0.508 307 P HA 0.314 nan 4.420 nan 0.000 0.261 307 P C -0.426 176.990 177.300 0.193 0.000 1.203 307 P CA 0.680 63.863 63.100 0.138 0.000 0.767 307 P CB 0.707 32.547 31.700 0.234 0.000 0.785 308 T N 3.028 117.677 114.554 0.157 0.000 2.824 308 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 308 T C -0.091 174.789 174.700 0.301 0.000 0.993 308 T CA -0.783 61.453 62.100 0.226 0.000 0.967 308 T CB 1.095 70.073 68.868 0.183 0.000 0.960 308 T HN 0.383 nan 8.240 nan 0.000 0.441 309 E N 2.350 122.792 120.200 0.403 0.000 2.250 309 E HA 0.712 5.062 4.350 -0.000 0.000 0.265 309 E C -1.113 175.789 176.600 0.504 0.000 1.033 309 E CA -1.078 55.610 56.400 0.480 0.000 0.888 309 E CB 1.356 31.454 29.700 0.665 0.000 1.151 309 E HN 0.318 nan 8.360 nan 0.000 0.412 310 L N 2.201 123.679 121.223 0.425 0.000 2.409 310 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 310 L C -1.922 174.950 176.870 0.003 0.000 0.980 310 L CA -0.950 53.997 54.840 0.178 0.000 0.826 310 L CB 1.816 43.768 42.059 -0.179 0.000 1.268 310 L HN 0.663 nan 8.230 nan 0.000 0.407 311 L N 6.431 127.483 121.223 -0.285 0.000 2.325 311 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 311 L C -1.296 175.306 176.870 -0.448 0.000 1.004 311 L CA -0.102 54.330 54.840 -0.679 0.000 0.823 311 L CB 1.250 42.527 42.059 -1.304 0.000 1.236 311 L HN 0.588 nan 8.230 nan 0.000 0.415 312 I N 5.038 125.413 120.570 -0.324 0.000 2.362 312 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 312 I C -0.410 175.480 176.117 -0.379 0.000 0.994 312 I CA -0.457 60.684 61.300 -0.264 0.000 1.158 312 I CB 1.459 39.389 38.000 -0.116 0.000 1.315 312 I HN 0.607 nan 8.210 nan 0.000 0.451 313 E N 8.025 128.013 120.200 -0.354 0.000 2.277 313 E HA 0.767 5.117 4.350 -0.000 0.000 0.266 313 E C -0.891 175.512 176.600 -0.328 0.000 0.901 313 E CA -1.002 55.176 56.400 -0.371 0.000 0.782 313 E CB 2.981 32.484 29.700 -0.328 0.000 1.228 313 E HN 0.547 nan 8.360 nan 0.000 0.424 314 M N -0.303 119.081 119.600 -0.361 0.000 2.644 314 M HA 0.611 5.091 4.480 -0.000 0.000 0.273 314 M C -1.515 174.656 176.300 -0.215 0.000 1.253 314 M CA -0.853 54.295 55.300 -0.254 0.000 0.852 314 M CB 3.061 35.509 32.600 -0.253 0.000 1.708 314 M HN 0.552 nan 8.290 nan 0.000 0.471 315 E N 1.579 121.757 120.200 -0.036 0.000 2.335 315 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 315 E C -1.995 174.706 176.600 0.168 0.000 0.918 315 E CA -0.636 55.800 56.400 0.059 0.000 0.765 315 E CB 2.231 31.895 29.700 -0.061 0.000 1.218 315 E HN 0.808 nan 8.360 nan 0.000 0.425 316 D N 1.994 122.588 120.400 0.324 0.000 2.383 316 D HA 0.072 4.712 4.640 -0.000 0.000 0.248 316 D C 0.005 176.388 176.300 0.139 0.000 1.170 316 D CA -0.427 53.756 54.000 0.305 0.000 0.977 316 D CB 0.323 41.206 40.800 0.138 0.000 1.120 316 D HN 0.522 nan 8.370 nan 0.000 0.481 317 W N -0.394 120.990 121.300 0.140 0.000 3.422 317 W HA 0.230 4.889 4.660 -0.000 0.000 0.337 317 W C 1.475 178.011 176.519 0.029 0.000 1.234 317 W CA -0.175 57.172 57.345 0.003 0.000 1.686 317 W CB -0.250 29.148 29.460 -0.102 0.000 0.964 317 W HN 0.427 nan 8.180 nan 0.000 0.776 318 K N -0.774 119.734 120.400 0.181 0.000 2.554 318 K HA 0.254 4.574 4.320 -0.000 0.000 0.211 318 K C 1.559 178.204 176.600 0.075 0.000 1.226 318 K CA 0.702 57.061 56.287 0.121 0.000 1.025 318 K CB 0.662 33.221 32.500 0.097 0.000 1.021 318 K HN 0.096 nan 8.250 nan 0.000 0.600 319 G N 1.062 109.896 108.800 0.057 0.000 2.279 319 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.223 319 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.223 319 G C -0.330 174.601 174.900 0.051 0.000 1.015 319 G CA 0.104 45.223 45.100 0.032 0.000 0.621 319 G HN 0.348 nan 8.290 nan 0.000 0.506 320 D N 2.035 122.497 120.400 0.105 0.000 2.423 320 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 320 D C 0.650 177.064 176.300 0.188 0.000 1.142 320 D CA 0.851 54.946 54.000 0.158 0.000 0.884 320 D CB 0.911 41.854 40.800 0.240 0.000 1.199 320 D HN 0.753 nan 8.370 nan 0.000 0.438 321 K N -0.699 119.726 120.400 0.041 0.000 2.498 321 K HA 0.610 4.930 4.320 -0.000 0.000 0.254 321 K C -0.884 175.480 176.600 -0.393 0.000 0.933 321 K CA -0.916 55.267 56.287 -0.174 0.000 0.806 321 K CB 1.888 34.295 32.500 -0.154 0.000 1.301 321 K HN 0.236 nan 8.250 nan 0.000 0.432 322 V N -1.654 117.811 119.914 -0.748 0.000 3.158 322 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 322 V C -1.040 174.674 176.094 -0.634 0.000 1.181 322 V CA -0.981 60.865 62.300 -0.756 0.000 1.054 322 V CB 1.811 32.903 31.823 -1.218 0.000 1.085 322 V HN 1.064 nan 8.190 nan 0.000 0.446 323 K N 1.046 121.139 120.400 -0.512 0.000 2.509 323 K HA 0.940 5.260 4.320 -0.000 0.000 0.266 323 K C -1.188 175.182 176.600 -0.383 0.000 0.987 323 K CA -0.564 55.452 56.287 -0.451 0.000 0.868 323 K CB 2.493 34.784 32.500 -0.348 0.000 1.421 323 K HN 1.582 nan 8.250 nan 0.000 0.444 324 A N 1.939 124.559 122.820 -0.334 0.000 2.411 324 A HA 0.381 4.701 4.320 -0.000 0.000 0.285 324 A C -1.667 175.828 177.584 -0.149 0.000 1.129 324 A CA -0.681 51.283 52.037 -0.122 0.000 0.736 324 A CB 0.693 19.761 19.000 0.113 0.000 1.186 324 A HN 0.699 nan 8.150 nan 0.000 0.445 325 H N 1.359 120.196 119.070 -0.389 0.000 2.457 325 H HA 0.574 5.130 4.556 -0.000 0.000 0.335 325 H C -1.750 173.303 175.328 -0.458 0.000 1.115 325 H CA -0.191 55.686 56.048 -0.286 0.000 1.219 325 H CB 1.161 30.771 29.762 -0.254 0.000 1.471 325 H HN 0.606 nan 8.280 nan 0.000 0.491 326 Y N 1.829 122.328 120.300 0.331 0.000 2.402 326 Y HA 0.190 4.740 4.550 -0.000 0.000 0.325 326 Y C 1.344 177.389 175.900 0.242 0.000 1.009 326 Y CA -0.503 57.743 58.100 0.243 0.000 1.278 326 Y CB 1.840 40.409 38.460 0.181 0.000 1.105 326 Y HN 0.870 nan 8.280 nan 0.000 0.476 327 G N 1.960 110.889 108.800 0.216 0.000 2.499 327 G HA2 0.036 3.996 3.960 -0.000 0.000 0.221 327 G HA3 0.036 3.996 3.960 -0.000 0.000 0.221 327 G C 0.662 175.450 174.900 -0.187 0.000 1.109 327 G CA 0.830 45.959 45.100 0.048 0.000 0.749 327 G HN 0.773 nan 8.290 nan 0.000 0.568 328 G N -1.273 107.532 108.800 0.009 0.000 2.542 328 G HA2 0.551 4.511 3.960 -0.000 0.000 0.311 328 G HA3 0.551 4.511 3.960 -0.000 0.000 0.311 328 G C -1.921 173.115 174.900 0.227 0.000 1.298 328 G CA -0.751 44.354 45.100 0.008 0.000 0.973 328 G HN 0.230 nan 8.290 nan 0.000 0.487 329 F N 0.787 120.735 119.950 -0.003 0.000 2.635 329 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 329 F C -1.090 174.685 175.800 -0.042 0.000 1.119 329 F CA -0.711 57.273 58.000 -0.028 0.000 1.000 329 F CB 2.119 41.135 39.000 0.028 0.000 1.278 329 F HN 0.561 nan 8.300 nan 0.000 0.446 330 T N 5.112 119.321 114.554 -0.576 0.000 3.041 330 T HA 0.639 4.989 4.350 -0.000 0.000 0.321 330 T C -1.887 172.467 174.700 -0.576 0.000 1.184 330 T CA -0.528 61.228 62.100 -0.573 0.000 1.050 330 T CB 1.991 70.718 68.868 -0.235 0.000 1.159 330 T HN 0.444 nan 8.240 nan 0.000 0.469 331 V N 4.599 124.246 119.914 -0.444 0.000 2.482 331 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 331 V C -0.251 175.865 176.094 0.036 0.000 1.026 331 V CA -0.991 61.226 62.300 -0.138 0.000 0.856 331 V CB 1.790 33.589 31.823 -0.039 0.000 1.001 331 V HN 0.739 nan 8.190 nan 0.000 0.424 332 Q N 2.648 122.524 119.800 0.128 0.000 2.471 332 Q HA 0.236 4.576 4.340 -0.000 0.000 0.223 332 Q C 0.388 176.502 176.000 0.190 0.000 1.045 332 Q CA -0.197 55.685 55.803 0.131 0.000 0.956 332 Q CB 0.679 29.498 28.738 0.135 0.000 1.249 332 Q HN 0.966 nan 8.270 nan 0.000 0.549 333 N N -0.759 117.999 118.700 0.097 0.000 2.229 333 N HA -0.124 4.616 4.740 -0.000 0.000 0.242 333 N C 0.746 176.106 175.510 -0.250 0.000 1.327 333 N CA 0.139 53.217 53.050 0.047 0.000 0.896 333 N CB 0.356 38.859 38.487 0.026 0.000 1.129 333 N HN 0.695 nan 8.380 nan 0.000 0.490 334 E N -0.944 119.012 120.200 -0.406 0.000 2.077 334 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 334 E C 1.802 178.239 176.600 -0.272 0.000 0.989 334 E CA 1.233 57.223 56.400 -0.682 0.000 0.800 334 E CB -0.414 29.160 29.700 -0.209 0.000 0.746 334 E HN 0.661 nan 8.360 nan 0.000 0.452 335 A N 1.334 124.074 122.820 -0.133 0.000 1.948 335 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 335 A C 1.733 179.259 177.584 -0.096 0.000 1.177 335 A CA 1.580 53.566 52.037 -0.085 0.000 0.636 335 A CB -0.458 18.515 19.000 -0.045 0.000 0.815 335 A HN 0.280 nan 8.150 nan 0.000 0.449 336 N N -0.182 118.477 118.700 -0.069 0.000 2.322 336 N HA 0.073 4.813 4.740 -0.000 0.000 0.216 336 N C -0.474 175.064 175.510 0.047 0.000 1.144 336 N CA 0.249 53.300 53.050 0.003 0.000 0.830 336 N CB 0.094 38.636 38.487 0.092 0.000 1.034 336 N HN 0.452 nan 8.380 nan 0.000 0.484 337 K N 0.099 120.463 120.400 -0.061 0.000 3.016 337 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 337 K C -0.842 176.044 176.600 0.477 0.000 1.043 337 K CA 0.260 56.624 56.287 0.128 0.000 0.761 337 K CB -1.768 30.672 32.500 -0.101 0.000 1.230 337 K HN 0.264 nan 8.250 nan 0.000 0.485 338 Y N -1.693 118.861 120.300 0.424 0.000 3.225 338 Y HA -0.312 4.238 4.550 -0.000 0.000 0.211 338 Y C 0.850 177.117 175.900 0.612 0.000 1.223 338 Y CA 1.361 59.714 58.100 0.423 0.000 1.284 338 Y CB -2.163 36.481 38.460 0.308 0.000 1.367 338 Y HN 0.479 nan 8.280 nan 0.000 0.566 339 Q N 1.077 121.243 119.800 0.609 0.000 2.247 339 Q HA 0.209 4.549 4.340 -0.000 0.000 0.288 339 Q C 0.470 176.535 176.000 0.108 0.000 1.079 339 Q CA 0.010 56.063 55.803 0.417 0.000 0.932 339 Q CB 0.394 29.325 28.738 0.322 0.000 1.133 339 Q HN 0.619 nan 8.270 nan 0.000 0.377 340 I N 2.490 122.937 120.570 -0.205 0.000 2.713 340 I HA 0.320 4.490 4.170 -0.000 0.000 0.300 340 I C -0.722 175.189 176.117 -0.343 0.000 1.009 340 I CA -0.003 60.957 61.300 -0.567 0.000 1.305 340 I CB 1.382 38.503 38.000 -1.466 0.000 1.430 340 I HN 0.603 nan 8.210 nan 0.000 0.546 341 S N 5.774 121.309 115.700 -0.275 0.000 2.626 341 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 341 S C -1.203 173.358 174.600 -0.066 0.000 1.175 341 S CA -0.551 57.556 58.200 -0.156 0.000 0.982 341 S CB 1.035 64.165 63.200 -0.117 0.000 1.093 341 S HN 0.666 nan 8.310 nan 0.000 0.472 342 V N 2.597 122.476 119.914 -0.058 0.000 2.962 342 V HA 0.978 5.098 4.120 -0.000 0.000 0.313 342 V C -0.796 175.365 176.094 0.113 0.000 1.099 342 V CA -0.862 61.449 62.300 0.019 0.000 0.971 342 V CB 1.809 33.472 31.823 -0.267 0.000 1.028 342 V HN 1.016 nan 8.190 nan 0.000 0.430 343 N N 0.259 119.095 118.700 0.228 0.000 3.277 343 N HA 0.430 5.170 4.740 -0.000 0.000 0.278 343 N C -0.906 174.747 175.510 0.238 0.000 1.544 343 N CA -0.581 52.595 53.050 0.210 0.000 0.869 343 N CB 0.787 39.322 38.487 0.079 0.000 1.584 343 N HN 0.816 nan 8.380 nan 0.000 0.564 344 K N -1.167 119.314 120.400 0.135 0.000 3.419 344 K HA -0.271 4.049 4.320 -0.000 0.000 0.272 344 K C -1.206 175.428 176.600 0.055 0.000 0.973 344 K CA 0.365 56.693 56.287 0.068 0.000 0.749 344 K CB -1.817 30.671 32.500 -0.020 0.000 1.403 344 K HN 0.525 nan 8.250 nan 0.000 0.456 345 Y N 2.153 122.418 120.300 -0.057 0.000 2.326 345 Y HA 0.256 4.806 4.550 -0.000 0.000 0.333 345 Y C 0.482 176.282 175.900 -0.167 0.000 1.240 345 Y CA 0.129 58.073 58.100 -0.260 0.000 1.365 345 Y CB 0.739 39.068 38.460 -0.219 0.000 1.289 345 Y HN 0.357 nan 8.280 nan 0.000 0.548 346 R N 3.146 122.823 120.500 -1.371 0.000 2.725 346 R HA 0.665 5.005 4.340 -0.000 0.000 0.254 346 R C -1.280 174.408 176.300 -1.019 0.000 1.076 346 R CA -0.352 55.161 56.100 -0.978 0.000 0.940 346 R CB 0.833 30.872 30.300 -0.434 0.000 1.260 346 R HN 1.147 nan 8.270 nan 0.000 0.466 347 G N 0.127 108.528 108.800 -0.665 0.000 2.344 347 G HA2 0.260 4.220 3.960 -0.000 0.000 0.282 347 G HA3 0.260 4.220 3.960 -0.000 0.000 0.282 347 G C -0.168 174.630 174.900 -0.170 0.000 1.281 347 G CA -0.139 44.736 45.100 -0.374 0.000 0.877 347 G HN 0.939 nan 8.290 nan 0.000 0.494 348 T N -2.803 111.659 114.554 -0.153 0.000 3.016 348 T HA 0.564 4.914 4.350 -0.000 0.000 0.271 348 T C 1.994 176.601 174.700 -0.156 0.000 0.968 348 T CA 1.426 63.453 62.100 -0.122 0.000 0.891 348 T CB 0.813 69.573 68.868 -0.180 0.000 1.149 348 T HN 1.486 nan 8.240 nan 0.000 0.524 349 A N 1.742 124.446 122.820 -0.194 0.000 1.898 349 A HA 0.658 4.978 4.320 -0.000 0.000 0.214 349 A C 1.489 179.252 177.584 0.297 0.000 1.183 349 A CA 0.759 52.650 52.037 -0.244 0.000 0.622 349 A CB -0.778 17.837 19.000 -0.641 0.000 0.824 349 A HN 1.579 nan 8.150 nan 0.000 0.444 350 G N -0.926 108.151 108.800 0.462 0.000 2.931 350 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.675 350 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.675 350 G C -0.475 174.604 174.900 0.298 0.000 1.339 350 G CA -0.155 45.197 45.100 0.419 0.000 0.866 350 G HN 0.484 nan 8.290 nan 0.000 0.616 351 N N 1.190 119.658 118.700 -0.386 0.000 2.950 351 N HA 0.304 5.044 4.740 -0.000 0.000 0.313 351 N C 1.810 177.221 175.510 -0.165 0.000 1.213 351 N CA 0.528 53.137 53.050 -0.735 0.000 1.184 351 N CB -0.037 37.742 38.487 -1.179 0.000 1.454 351 N HN 0.833 nan 8.380 nan 0.000 0.532 352 A N 2.575 125.369 122.820 -0.042 0.000 1.930 352 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 352 A C 2.031 179.552 177.584 -0.105 0.000 1.175 352 A CA 0.773 52.648 52.037 -0.270 0.000 0.627 352 A CB -0.192 18.211 19.000 -0.996 0.000 0.815 352 A HN 0.592 nan 8.150 nan 0.000 0.443 353 L N -1.520 119.713 121.223 0.017 0.000 2.027 353 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 353 L C 2.713 179.601 176.870 0.030 0.000 1.074 353 L CA 1.670 56.553 54.840 0.071 0.000 0.745 353 L CB -0.529 41.454 42.059 -0.126 0.000 0.898 353 L HN 0.409 nan 8.230 nan 0.000 0.433 354 M N -1.238 118.394 119.600 0.054 0.000 2.514 354 M HA -0.045 4.435 4.480 -0.000 0.000 0.258 354 M C 0.726 177.011 176.300 -0.024 0.000 1.119 354 M CA 0.886 56.202 55.300 0.027 0.000 1.111 354 M CB 0.091 32.756 32.600 0.109 0.000 1.390 354 M HN 0.105 nan 8.290 nan 0.000 0.475 355 D N -0.390 119.978 120.400 -0.053 0.000 2.479 355 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 355 D C 0.852 177.104 176.300 -0.081 0.000 1.104 355 D CA 0.779 54.740 54.000 -0.066 0.000 0.849 355 D CB 0.813 41.570 40.800 -0.072 0.000 1.072 355 D HN 0.317 nan 8.370 nan 0.000 0.502 356 G N 1.106 109.847 108.800 -0.099 0.000 2.760 356 G HA2 0.018 3.978 3.960 -0.000 0.000 0.246 356 G HA3 0.018 3.978 3.960 -0.000 0.000 0.246 356 G C 0.071 174.909 174.900 -0.104 0.000 1.359 356 G CA -0.499 44.528 45.100 -0.122 0.000 0.861 356 G HN 0.472 nan 8.290 nan 0.000 0.541 357 A N 0.067 122.823 122.820 -0.108 0.000 2.537 357 A HA 0.557 4.877 4.320 -0.000 0.000 0.260 357 A C 1.833 179.385 177.584 -0.053 0.000 1.082 357 A CA 1.371 53.357 52.037 -0.085 0.000 0.765 357 A CB -0.047 18.891 19.000 -0.103 0.000 1.019 357 A HN 2.374 nan 8.150 nan 0.000 0.507 358 S N 2.251 117.936 115.700 -0.025 0.000 2.423 358 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 358 S C 1.336 175.932 174.600 -0.006 0.000 1.014 358 S CA 1.501 59.698 58.200 -0.005 0.000 0.965 358 S CB -0.325 62.891 63.200 0.027 0.000 0.785 358 S HN 0.798 nan 8.310 nan 0.000 0.495 359 Q N 0.802 120.595 119.800 -0.011 0.000 2.311 359 Q HA 0.344 4.684 4.340 -0.000 0.000 0.203 359 Q C 0.356 176.341 176.000 -0.024 0.000 0.954 359 Q CA 0.385 56.181 55.803 -0.011 0.000 0.885 359 Q CB -0.303 28.430 28.738 -0.008 0.000 0.963 359 Q HN 0.543 nan 8.270 nan 0.000 0.471 360 L N 0.696 121.895 121.223 -0.039 0.000 2.399 360 L HA 0.311 4.651 4.340 -0.000 0.000 0.266 360 L C 0.002 176.848 176.870 -0.039 0.000 1.114 360 L CA -0.594 54.217 54.840 -0.048 0.000 0.804 360 L CB 0.639 42.656 42.059 -0.071 0.000 1.146 360 L HN 0.142 nan 8.230 nan 0.000 0.451 361 M N 0.398 119.976 119.600 -0.037 0.000 2.777 361 M HA 0.498 4.978 4.480 -0.000 0.000 0.307 361 M C 0.750 177.031 176.300 -0.033 0.000 1.228 361 M CA -0.438 54.845 55.300 -0.030 0.000 0.871 361 M CB 0.918 33.505 32.600 -0.023 0.000 1.721 361 M HN 0.765 nan 8.290 nan 0.000 0.487 362 G N 1.678 110.462 108.800 -0.027 0.000 2.627 362 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.312 362 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.312 362 G C 0.687 175.567 174.900 -0.033 0.000 1.299 362 G CA 0.823 45.907 45.100 -0.026 0.000 0.989 362 G HN 0.948 nan 8.290 nan 0.000 0.547 363 E N 1.145 121.326 120.200 -0.032 0.000 2.409 363 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 363 E C 1.898 178.466 176.600 -0.052 0.000 1.024 363 E CA 1.482 57.859 56.400 -0.037 0.000 0.861 363 E CB -0.318 29.365 29.700 -0.028 0.000 0.788 363 E HN 0.447 nan 8.360 nan 0.000 0.521 364 N N 1.582 120.249 118.700 -0.055 0.000 2.166 364 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 364 N C 1.797 177.255 175.510 -0.087 0.000 1.019 364 N CA 1.426 54.432 53.050 -0.073 0.000 0.856 364 N CB -0.381 38.067 38.487 -0.065 0.000 0.993 364 N HN 0.335 nan 8.380 nan 0.000 0.426 365 R N 0.388 120.844 120.500 -0.074 0.000 2.055 365 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 365 R C 2.109 178.354 176.300 -0.091 0.000 1.143 365 R CA 1.939 57.990 56.100 -0.081 0.000 0.945 365 R CB -0.677 29.587 30.300 -0.061 0.000 0.841 365 R HN 0.350 nan 8.270 nan 0.000 0.429 366 T N 0.255 114.765 114.554 -0.074 0.000 2.721 366 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 366 T C 1.921 176.564 174.700 -0.095 0.000 1.038 366 T CA 1.884 63.938 62.100 -0.076 0.000 1.145 366 T CB -0.572 68.263 68.868 -0.055 0.000 0.858 366 T HN 0.565 nan 8.240 nan 0.000 0.459 367 M N 1.880 121.423 119.600 -0.096 0.000 2.700 367 M HA 0.134 4.614 4.480 -0.000 0.000 0.249 367 M C 1.377 177.588 176.300 -0.150 0.000 1.082 367 M CA 1.398 56.633 55.300 -0.107 0.000 1.077 367 M CB -0.657 31.882 32.600 -0.102 0.000 1.477 367 M HN 0.336 nan 8.290 nan 0.000 0.529 368 T N -2.036 112.411 114.554 -0.178 0.000 3.182 368 T HA 0.448 4.798 4.350 -0.000 0.000 0.277 368 T C 0.280 174.759 174.700 -0.369 0.000 1.013 368 T CA -0.555 61.400 62.100 -0.243 0.000 0.900 368 T CB -0.293 68.454 68.868 -0.203 0.000 1.098 368 T HN 0.384 nan 8.240 nan 0.000 0.543 369 I N 2.062 122.458 120.570 -0.291 0.000 2.474 369 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 369 I C 1.387 177.286 176.117 -0.363 0.000 1.048 369 I CA -0.700 60.442 61.300 -0.264 0.000 1.383 369 I CB 0.905 38.821 38.000 -0.140 0.000 1.412 369 I HN 0.275 nan 8.210 nan 0.000 0.531 370 H N 2.820 121.863 119.070 -0.044 0.000 2.604 370 H HA 0.092 4.648 4.556 -0.000 0.000 0.273 370 H C 0.563 175.799 175.328 -0.152 0.000 0.971 370 H CA 0.015 56.022 56.048 -0.068 0.000 1.249 370 H CB 0.120 29.854 29.762 -0.046 0.000 1.449 370 H HN 0.498 nan 8.280 nan 0.000 0.512 371 N N 1.078 119.742 118.700 -0.060 0.000 2.359 371 N HA -0.055 4.685 4.740 -0.000 0.000 0.261 371 N C 1.270 176.698 175.510 -0.135 0.000 1.267 371 N CA 1.458 54.435 53.050 -0.121 0.000 0.864 371 N CB 0.275 38.714 38.487 -0.080 0.000 1.063 371 N HN 0.637 nan 8.380 nan 0.000 0.474 372 G N 2.417 111.107 108.800 -0.183 0.000 2.179 372 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 372 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 372 G C 0.348 175.062 174.900 -0.310 0.000 0.977 372 G CA 0.386 45.358 45.100 -0.213 0.000 0.641 372 G HN 0.520 nan 8.290 nan 0.000 0.533 373 M N -0.258 119.218 119.600 -0.206 0.000 2.163 373 M HA 0.674 5.154 4.480 -0.000 0.000 0.305 373 M C 0.546 176.813 176.300 -0.055 0.000 1.166 373 M CA -0.734 54.477 55.300 -0.148 0.000 1.132 373 M CB -0.208 32.443 32.600 0.085 0.000 1.413 373 M HN -0.009 nan 8.290 nan 0.000 0.478 374 F N -0.341 119.804 119.950 0.325 0.000 2.483 374 F HA 0.436 4.963 4.527 -0.000 0.000 0.329 374 F C -0.010 176.054 175.800 0.440 0.000 1.064 374 F CA -0.908 57.342 58.000 0.416 0.000 0.986 374 F CB 0.521 39.688 39.000 0.279 0.000 1.218 374 F HN 0.258 nan 8.300 nan 0.000 0.484 375 F N 1.251 121.506 119.950 0.509 0.000 2.443 375 F HA 0.429 4.956 4.527 -0.000 0.000 0.353 375 F C 0.108 176.110 175.800 0.336 0.000 1.101 375 F CA 0.238 58.284 58.000 0.076 0.000 1.226 375 F CB 0.431 39.404 39.000 -0.045 0.000 1.140 375 F HN 0.282 nan 8.300 nan 0.000 0.557 376 S N 2.412 117.933 115.700 -0.298 0.000 2.541 376 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 376 S C -0.594 173.942 174.600 -0.107 0.000 1.112 376 S CA -0.830 57.402 58.200 0.053 0.000 0.925 376 S CB 1.845 65.162 63.200 0.195 0.000 1.067 376 S HN 0.744 nan 8.310 nan 0.000 0.479 377 T N -0.692 113.950 114.554 0.148 0.000 2.926 377 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 377 T C 0.643 175.427 174.700 0.140 0.000 1.054 377 T CA -0.872 61.293 62.100 0.107 0.000 1.015 377 T CB 0.495 69.488 68.868 0.210 0.000 1.167 377 T HN 0.654 nan 8.240 nan 0.000 0.526 378 Y N 0.477 120.864 120.300 0.145 0.000 2.651 378 Y HA 0.083 4.633 4.550 -0.000 0.000 0.296 378 Y C 1.191 177.149 175.900 0.096 0.000 1.150 378 Y CA 1.009 59.175 58.100 0.109 0.000 1.348 378 Y CB -0.610 37.916 38.460 0.110 0.000 0.983 378 Y HN 0.683 nan 8.280 nan 0.000 0.555 379 D N -0.221 120.078 120.400 -0.169 0.000 2.431 379 D HA 0.144 4.784 4.640 -0.000 0.000 0.213 379 D C -0.077 176.197 176.300 -0.043 0.000 1.130 379 D CA -0.202 53.739 54.000 -0.098 0.000 0.834 379 D CB 0.067 40.731 40.800 -0.225 0.000 0.985 379 D HN 0.254 nan 8.370 nan 0.000 0.504 380 R N 1.286 121.783 120.500 -0.005 0.000 2.713 380 R HA 0.203 4.543 4.340 -0.000 0.000 0.282 380 R C -1.917 174.379 176.300 -0.007 0.000 1.472 380 R CA -0.438 55.612 56.100 -0.082 0.000 1.060 380 R CB 0.489 30.657 30.300 -0.220 0.000 1.237 380 R HN -0.160 nan 8.270 nan 0.000 0.484 381 D N 1.958 122.349 120.400 -0.014 0.000 2.336 381 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 381 D C -0.504 175.819 176.300 0.039 0.000 1.213 381 D CA 0.095 54.117 54.000 0.037 0.000 0.870 381 D CB 0.781 41.593 40.800 0.019 0.000 1.076 381 D HN 0.436 nan 8.370 nan 0.000 0.483 382 N N 3.092 121.864 118.700 0.121 0.000 2.377 382 N HA 0.088 4.828 4.740 -0.000 0.000 0.259 382 N C -1.033 174.651 175.510 0.290 0.000 1.332 382 N CA -0.378 52.775 53.050 0.172 0.000 0.877 382 N CB 0.460 39.060 38.487 0.190 0.000 1.299 382 N HN 0.565 nan 8.380 nan 0.000 0.501 383 D N -1.621 118.932 120.400 0.255 0.000 2.348 383 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 383 D C 1.320 177.781 176.300 0.268 0.000 1.110 383 D CA -0.613 53.563 54.000 0.294 0.000 0.967 383 D CB 0.579 41.568 40.800 0.315 0.000 1.139 383 D HN -0.042 nan 8.370 nan 0.000 0.466 384 G N -0.634 108.314 108.800 0.246 0.000 3.332 384 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.242 384 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.242 384 G C -0.704 174.350 174.900 0.257 0.000 1.276 384 G CA -0.617 44.604 45.100 0.202 0.000 0.988 384 G HN 0.449 nan 8.290 nan 0.000 0.517 385 W N 1.827 123.160 121.300 0.055 0.000 1.906 385 W HA 0.494 5.154 4.660 0.000 0.000 0.311 385 W C -0.132 176.401 176.519 0.024 0.000 0.785 385 W CA -2.329 55.033 57.345 0.029 0.000 1.899 385 W CB -0.433 29.036 29.460 0.015 0.000 2.111 385 W HN -0.127 nan 8.180 nan 0.000 0.352 386 L N 4.421 125.764 121.223 0.200 0.000 2.774 386 L HA 0.038 4.378 4.340 -0.000 0.000 0.284 386 L C 0.933 177.780 176.870 -0.038 0.000 1.149 386 L CA 0.902 55.779 54.840 0.061 0.000 1.069 386 L CB -0.685 41.419 42.059 0.075 0.000 1.407 386 L HN 0.100 nan 8.230 nan 0.000 0.460 387 T N -0.291 114.163 114.554 -0.166 0.000 2.900 387 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 387 T C 0.792 175.377 174.700 -0.192 0.000 1.142 387 T CA -0.081 61.879 62.100 -0.233 0.000 1.007 387 T CB 1.816 70.391 68.868 -0.488 0.000 1.156 387 T HN 0.490 nan 8.240 nan 0.000 0.490 388 S N 1.742 117.354 115.700 -0.147 0.000 2.501 388 S HA 0.116 4.585 4.470 -0.000 0.000 0.220 388 S C 0.548 175.068 174.600 -0.133 0.000 0.997 388 S CA 0.028 58.160 58.200 -0.114 0.000 0.919 388 S CB -0.201 62.953 63.200 -0.076 0.000 0.778 388 S HN 0.750 nan 8.310 nan 0.000 0.523 389 D N 3.811 124.104 120.400 -0.179 0.000 2.401 389 D HA 0.171 4.811 4.640 -0.000 0.000 0.254 389 D C -1.140 175.037 176.300 -0.204 0.000 1.192 389 D CA -2.019 51.875 54.000 -0.178 0.000 0.885 389 D CB 1.451 42.129 40.800 -0.202 0.000 1.147 389 D HN 0.101 nan 8.370 nan 0.000 0.478 390 P HA -0.075 nan 4.420 nan 0.000 0.223 390 P C 0.965 178.189 177.300 -0.126 0.000 1.151 390 P CA 0.663 63.694 63.100 -0.115 0.000 0.787 390 P CB 0.447 32.107 31.700 -0.066 0.000 0.788 391 R N 0.280 120.698 120.500 -0.138 0.000 2.193 391 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 391 R C 0.959 177.143 176.300 -0.193 0.000 1.055 391 R CA 0.605 56.624 56.100 -0.135 0.000 0.995 391 R CB -0.108 30.137 30.300 -0.091 0.000 0.893 391 R HN 0.232 nan 8.270 nan 0.000 0.459 392 K N 2.073 122.263 120.400 -0.350 0.000 2.363 392 K HA 0.139 4.459 4.320 -0.000 0.000 0.240 392 K C -0.591 175.410 176.600 -0.999 0.000 1.169 392 K CA 0.104 55.932 56.287 -0.765 0.000 1.131 392 K CB 0.649 32.517 32.500 -1.053 0.000 1.771 392 K HN 0.099 nan 8.250 nan 0.000 0.380 393 Q N 0.286 119.945 119.800 -0.234 0.000 2.323 393 Q HA 0.189 4.529 4.340 -0.000 0.000 0.271 393 Q C 0.364 176.536 176.000 0.287 0.000 1.048 393 Q CA -0.743 55.096 55.803 0.060 0.000 0.792 393 Q CB 1.812 30.546 28.738 -0.007 0.000 1.280 393 Q HN 0.383 nan 8.270 nan 0.000 0.441 394 c N 0.570 119.366 118.600 0.327 0.000 2.367 394 c HA -0.213 4.357 4.570 -0.000 0.000 0.276 394 c C 2.758 176.543 174.090 -0.509 0.000 1.195 394 c CA 1.805 58.045 56.329 -0.149 0.000 1.756 394 c CB -0.570 41.736 42.510 -0.339 0.000 2.046 394 c HN 1.017 nan 8.230 nan 0.000 0.453 395 S N 0.080 115.547 115.700 -0.389 0.000 2.353 395 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 395 S C 1.959 176.596 174.600 0.063 0.000 1.035 395 S CA 1.661 59.806 58.200 -0.091 0.000 1.025 395 S CB -0.319 63.005 63.200 0.206 0.000 0.902 395 S HN 0.616 nan 8.310 nan 0.000 0.440 396 K N 0.470 120.928 120.400 0.097 0.000 2.059 396 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 396 K C 2.182 178.806 176.600 0.039 0.000 1.050 396 K CA 1.884 58.224 56.287 0.088 0.000 0.927 396 K CB -0.251 32.259 32.500 0.018 0.000 0.714 396 K HN 0.562 nan 8.250 nan 0.000 0.447 397 E N 0.032 120.234 120.200 0.004 0.000 2.230 397 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 397 E C 0.673 177.378 176.600 0.175 0.000 0.987 397 E CA 0.628 57.064 56.400 0.061 0.000 0.841 397 E CB 0.241 29.995 29.700 0.090 0.000 0.783 397 E HN 0.277 nan 8.360 nan 0.000 0.481 398 D N -1.070 119.374 120.400 0.073 0.000 2.402 398 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 398 D C 0.983 177.399 176.300 0.194 0.000 1.128 398 D CA 0.591 54.670 54.000 0.131 0.000 0.833 398 D CB 1.450 42.297 40.800 0.078 0.000 0.971 398 D HN 0.253 nan 8.370 nan 0.000 0.503 399 G N 0.273 109.199 108.800 0.210 0.000 2.992 399 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.229 399 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.229 399 G C 0.634 175.697 174.900 0.271 0.000 1.969 399 G CA -0.148 45.083 45.100 0.218 0.000 1.603 399 G HN 0.560 nan 8.290 nan 0.000 0.573 400 G N 0.053 109.032 108.800 0.298 0.000 3.212 400 G HA2 0.720 4.680 3.960 -0.000 0.000 0.188 400 G HA3 0.720 4.680 3.960 -0.000 0.000 0.188 400 G C 0.333 175.313 174.900 0.135 0.000 1.254 400 G CA 0.371 45.669 45.100 0.328 0.000 0.957 400 G HN 1.545 nan 8.290 nan 0.000 0.596 401 G N -1.062 107.531 108.800 -0.344 0.000 2.372 401 G HA2 0.504 4.464 3.960 -0.000 0.000 0.283 401 G HA3 0.504 4.464 3.960 -0.000 0.000 0.283 401 G C -0.995 173.225 174.900 -1.133 0.000 1.177 401 G CA -0.348 44.079 45.100 -1.122 0.000 0.842 401 G HN 0.544 nan 8.290 nan 0.000 0.503 402 W N 2.594 122.750 121.300 -1.907 0.000 3.064 402 W HA 0.236 4.896 4.660 -0.000 0.000 0.328 402 W C -1.297 174.451 176.519 -1.286 0.000 1.210 402 W CA -1.271 55.124 57.345 -1.583 0.000 1.178 402 W CB 1.026 29.598 29.460 -1.480 0.000 1.416 402 W HN 0.446 nan 8.180 nan 0.000 0.568 403 W N 4.532 125.003 121.300 -1.382 0.000 1.371 403 W HA 0.130 4.790 4.660 0.000 0.000 0.482 403 W C -0.647 175.658 176.519 -0.357 0.000 0.640 403 W CA -0.140 56.789 57.345 -0.692 0.000 2.164 403 W CB -1.078 27.990 29.460 -0.653 0.000 1.613 403 W HN 0.076 nan 8.180 nan 0.000 0.212 404 Y N 1.693 122.053 120.300 0.100 0.000 2.411 404 Y HA -0.059 4.491 4.550 -0.000 0.000 0.333 404 Y C 1.346 177.364 175.900 0.197 0.000 1.186 404 Y CA 0.758 59.023 58.100 0.275 0.000 1.381 404 Y CB 0.455 39.049 38.460 0.224 0.000 1.273 404 Y HN 0.200 nan 8.280 nan 0.000 0.546 405 N N 1.767 120.660 118.700 0.322 0.000 2.528 405 N HA 0.170 4.910 4.740 -0.000 0.000 0.208 405 N C -0.444 175.132 175.510 0.110 0.000 1.218 405 N CA 0.234 53.361 53.050 0.129 0.000 1.112 405 N CB 0.454 38.915 38.487 -0.042 0.000 1.423 405 N HN 0.671 nan 8.380 nan 0.000 0.497 406 R N 0.228 120.719 120.500 -0.015 0.000 2.797 406 R HA 0.351 4.691 4.340 -0.000 0.000 0.230 406 R C -0.789 175.337 176.300 -0.289 0.000 1.591 406 R CA -0.232 55.763 56.100 -0.176 0.000 1.501 406 R CB -0.566 29.640 30.300 -0.156 0.000 1.524 406 R HN 0.398 nan 8.270 nan 0.000 0.711 407 c N 0.370 118.827 118.600 -0.238 0.000 2.553 407 c HA 0.382 4.952 4.570 -0.000 0.000 0.447 407 c C 0.300 174.574 174.090 0.308 0.000 1.351 407 c CA 0.208 56.521 56.329 -0.027 0.000 2.354 407 c CB 0.288 42.725 42.510 -0.121 0.000 2.905 407 c HN 0.812 nan 8.230 nan 0.000 0.554 408 H N -2.217 116.926 119.070 0.122 0.000 2.967 408 H HA 0.525 5.081 4.556 -0.000 0.000 0.318 408 H C -0.437 174.956 175.328 0.108 0.000 1.375 408 H CA 0.254 56.468 56.048 0.277 0.000 1.132 408 H CB 1.211 31.331 29.762 0.598 0.000 1.848 408 H HN -0.065 nan 8.280 nan 0.000 0.524 409 A N 0.525 123.582 122.820 0.396 0.000 2.242 409 A HA 0.692 5.012 4.320 -0.000 0.000 0.205 409 A C 0.394 178.064 177.584 0.144 0.000 1.353 409 A CA 0.629 52.718 52.037 0.085 0.000 1.005 409 A CB 0.350 19.317 19.000 -0.055 0.000 1.127 409 A HN 1.053 nan 8.150 nan 0.000 0.498 410 A N -0.217 122.820 122.820 0.362 0.000 2.539 410 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 410 A C -1.170 176.238 177.584 -0.294 0.000 1.073 410 A CA -0.507 51.483 52.037 -0.078 0.000 0.700 410 A CB 1.081 19.757 19.000 -0.540 0.000 1.296 410 A HN 0.167 nan 8.150 nan 0.000 0.405 411 N N 1.110 119.493 118.700 -0.528 0.000 2.785 411 N HA 0.329 5.069 4.740 -0.000 0.000 0.224 411 N C -2.711 172.371 175.510 -0.714 0.000 1.448 411 N CA -1.113 51.348 53.050 -0.982 0.000 0.748 411 N CB 1.415 39.341 38.487 -0.936 0.000 1.385 411 N HN 0.128 nan 8.380 nan 0.000 0.538 412 P HA 0.018 nan 4.420 nan 0.000 0.222 412 P C -0.103 176.968 177.300 -0.382 0.000 1.147 412 P CA 1.016 63.854 63.100 -0.438 0.000 0.790 412 P CB 0.244 31.745 31.700 -0.333 0.000 0.780 413 N N -0.860 117.574 118.700 -0.443 0.000 2.380 413 N HA 0.149 4.889 4.740 -0.000 0.000 0.255 413 N C 0.875 176.344 175.510 -0.069 0.000 1.158 413 N CA 0.090 53.043 53.050 -0.162 0.000 0.878 413 N CB 0.314 38.938 38.487 0.229 0.000 1.138 413 N HN 0.063 nan 8.380 nan 0.000 0.509 414 G N 0.096 108.805 108.800 -0.151 0.000 2.508 414 G HA2 0.242 4.202 3.960 -0.000 0.000 0.278 414 G HA3 0.242 4.202 3.960 -0.000 0.000 0.278 414 G C 0.255 175.169 174.900 0.023 0.000 1.389 414 G CA -0.531 44.551 45.100 -0.029 0.000 1.050 414 G HN 0.067 nan 8.290 nan 0.000 0.522 415 R N -0.717 119.822 120.500 0.065 0.000 2.442 415 R HA 0.037 4.377 4.340 -0.000 0.000 0.291 415 R C -1.099 175.198 176.300 -0.004 0.000 1.069 415 R CA -0.286 55.819 56.100 0.007 0.000 1.022 415 R CB 0.791 31.037 30.300 -0.091 0.000 0.976 415 R HN 0.513 nan 8.270 nan 0.000 0.443 416 Y N 3.742 123.971 120.300 -0.118 0.000 2.632 416 Y HA 0.081 4.631 4.550 -0.000 0.000 0.336 416 Y C -0.609 175.266 175.900 -0.041 0.000 1.237 416 Y CA -0.310 57.775 58.100 -0.025 0.000 1.595 416 Y CB -0.298 38.185 38.460 0.037 0.000 1.508 416 Y HN 0.401 nan 8.280 nan 0.000 0.480 417 Y N 3.925 124.095 120.300 -0.216 0.000 2.496 417 Y HA -0.081 4.469 4.550 -0.000 0.000 0.334 417 Y C 0.468 176.203 175.900 -0.275 0.000 1.080 417 Y CA -0.233 57.736 58.100 -0.219 0.000 1.355 417 Y CB 0.304 38.511 38.460 -0.422 0.000 1.193 417 Y HN 0.557 nan 8.280 nan 0.000 0.523 418 W N 4.588 125.781 121.300 -0.177 0.000 2.303 418 W HA 0.334 4.994 4.660 -0.000 0.000 0.318 418 W C 0.679 176.644 176.519 -0.923 0.000 1.362 418 W CA 0.974 58.071 57.345 -0.414 0.000 1.234 418 W CB 0.850 30.240 29.460 -0.117 0.000 1.248 418 W HN 0.852 nan 8.180 nan 0.000 0.546 419 G N 2.888 110.119 108.800 -2.615 0.000 2.254 419 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.225 419 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.225 419 G C 0.870 174.734 174.900 -1.727 0.000 1.003 419 G CA 0.577 44.592 45.100 -1.809 0.000 0.622 419 G HN 1.739 nan 8.290 nan 0.000 0.507 420 G N -0.279 107.537 108.800 -1.641 0.000 4.165 420 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.211 420 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.211 420 G C 0.350 174.756 174.900 -0.823 0.000 1.469 420 G CA 1.026 45.347 45.100 -1.298 0.000 0.964 420 G HN 1.557 nan 8.290 nan 0.000 0.613 421 Q N 1.691 121.214 119.800 -0.463 0.000 2.311 421 Q HA 0.567 4.907 4.340 -0.000 0.000 0.272 421 Q C -0.285 175.738 176.000 0.039 0.000 1.012 421 Q CA 0.374 56.129 55.803 -0.081 0.000 0.891 421 Q CB 0.272 29.002 28.738 -0.014 0.000 1.201 421 Q HN 0.962 nan 8.270 nan 0.000 0.391 422 Y N -0.533 119.694 120.300 -0.123 0.000 2.689 422 Y HA 0.841 5.391 4.550 -0.000 0.000 0.333 422 Y C -0.870 175.004 175.900 -0.043 0.000 1.190 422 Y CA -0.928 57.083 58.100 -0.149 0.000 1.063 422 Y CB 0.785 38.946 38.460 -0.498 0.000 1.294 422 Y HN 0.571 nan 8.280 nan 0.000 0.466 423 T N -2.329 112.107 114.554 -0.197 0.000 2.838 423 T HA 0.253 4.603 4.350 -0.000 0.000 0.292 423 T C 0.345 174.814 174.700 -0.385 0.000 1.113 423 T CA -0.391 61.402 62.100 -0.513 0.000 1.008 423 T CB 1.063 69.675 68.868 -0.427 0.000 1.259 423 T HN 1.245 nan 8.240 nan 0.000 0.520 424 W N 1.701 122.609 121.300 -0.654 0.000 2.363 424 W HA -0.067 4.593 4.660 -0.000 0.000 0.296 424 W C 0.425 176.925 176.519 -0.031 0.000 1.212 424 W CA 1.931 59.137 57.345 -0.231 0.000 1.260 424 W CB -1.352 27.939 29.460 -0.280 0.000 1.131 424 W HN 0.764 nan 8.180 nan 0.000 0.530 425 D N 0.007 119.554 120.400 -1.421 0.000 2.352 425 D HA -0.067 4.573 4.640 -0.000 0.000 0.232 425 D C 1.806 177.825 176.300 -0.468 0.000 1.055 425 D CA 0.736 54.004 54.000 -1.220 0.000 0.891 425 D CB -0.664 39.267 40.800 -1.449 0.000 0.897 425 D HN 0.218 nan 8.370 nan 0.000 0.529 426 M N -0.098 119.367 119.600 -0.225 0.000 2.730 426 M HA 0.280 4.760 4.480 -0.000 0.000 0.258 426 M C 0.853 177.268 176.300 0.192 0.000 1.279 426 M CA -0.023 55.291 55.300 0.023 0.000 1.183 426 M CB 0.447 33.136 32.600 0.149 0.000 1.291 426 M HN 0.031 nan 8.290 nan 0.000 0.518 427 A N 1.566 124.549 122.820 0.271 0.000 2.450 427 A HA 0.076 4.396 4.320 -0.000 0.000 0.255 427 A C 1.208 178.897 177.584 0.176 0.000 1.096 427 A CA -0.089 52.167 52.037 0.366 0.000 0.778 427 A CB 0.229 19.527 19.000 0.497 0.000 1.031 427 A HN 0.467 nan 8.150 nan 0.000 0.494 428 K N 1.147 121.587 120.400 0.066 0.000 2.173 428 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 428 K C 0.352 176.803 176.600 -0.249 0.000 1.046 428 K CA 2.155 58.343 56.287 -0.165 0.000 0.929 428 K CB -0.161 32.137 32.500 -0.337 0.000 0.720 428 K HN 0.865 nan 8.250 nan 0.000 0.453 429 H N -1.887 117.293 119.070 0.183 0.000 2.785 429 H HA 0.197 4.752 4.556 -0.000 0.000 0.268 429 H C 0.739 176.218 175.328 0.251 0.000 1.153 429 H CA 0.458 56.618 56.048 0.187 0.000 1.111 429 H CB 1.204 31.064 29.762 0.162 0.000 1.633 429 H HN 0.487 nan 8.280 nan 0.000 0.576 430 G N 2.219 111.255 108.800 0.394 0.000 2.179 430 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 430 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 430 G C 0.592 175.806 174.900 0.524 0.000 1.010 430 G CA 0.882 46.280 45.100 0.495 0.000 0.736 430 G HN 0.575 nan 8.290 nan 0.000 0.513 431 T N -2.266 112.576 114.554 0.478 0.000 2.927 431 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 431 T C -0.215 174.661 174.700 0.294 0.000 1.040 431 T CA -0.030 62.299 62.100 0.381 0.000 1.010 431 T CB 1.914 70.928 68.868 0.244 0.000 1.177 431 T HN 0.285 nan 8.240 nan 0.000 0.546 432 D N 0.779 121.112 120.400 -0.111 0.000 2.551 432 D HA 0.130 4.770 4.640 -0.000 0.000 0.223 432 D C 0.010 176.409 176.300 0.166 0.000 1.144 432 D CA -0.603 53.208 54.000 -0.316 0.000 1.025 432 D CB -0.174 40.125 40.800 -0.836 0.000 1.085 432 D HN 0.665 nan 8.370 nan 0.000 0.506 433 D N 0.083 120.657 120.400 0.289 0.000 2.460 433 D HA 0.171 4.811 4.640 -0.000 0.000 0.229 433 D C 0.815 177.223 176.300 0.180 0.000 1.170 433 D CA -0.704 53.439 54.000 0.238 0.000 0.827 433 D CB -0.037 40.930 40.800 0.279 0.000 0.973 433 D HN 0.285 nan 8.370 nan 0.000 0.496 434 G N -0.654 108.172 108.800 0.043 0.000 2.568 434 G HA2 0.377 4.337 3.960 -0.000 0.000 0.293 434 G HA3 0.377 4.337 3.960 -0.000 0.000 0.293 434 G C -0.210 174.654 174.900 -0.061 0.000 1.347 434 G CA -0.783 44.263 45.100 -0.090 0.000 1.039 434 G HN 0.084 nan 8.290 nan 0.000 0.523 435 V N 1.304 121.177 119.914 -0.068 0.000 2.055 435 V HA 0.151 4.271 4.120 -0.000 0.000 0.248 435 V C 0.272 176.389 176.094 0.038 0.000 1.476 435 V CA -0.174 62.091 62.300 -0.058 0.000 1.417 435 V CB -0.527 31.261 31.823 -0.059 0.000 1.465 435 V HN 0.318 nan 8.190 nan 0.000 0.502 436 V N 1.792 121.736 119.914 0.049 0.000 2.837 436 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 436 V C -0.095 176.175 176.094 0.293 0.000 1.059 436 V CA -0.636 61.778 62.300 0.189 0.000 1.004 436 V CB 2.260 34.201 31.823 0.197 0.000 1.045 436 V HN 0.850 nan 8.190 nan 0.000 0.465 437 W N 4.452 125.852 121.300 0.168 0.000 1.752 437 W HA 0.294 4.954 4.660 -0.000 0.000 0.308 437 W C 0.445 177.090 176.519 0.210 0.000 0.978 437 W CA -0.694 56.769 57.345 0.196 0.000 1.401 437 W CB 1.147 30.741 29.460 0.223 0.000 1.522 437 W HN 0.644 nan 8.180 nan 0.000 0.359 438 M N 1.251 120.936 119.600 0.142 0.000 2.147 438 M HA -0.374 4.106 4.480 -0.000 0.000 0.253 438 M C 1.660 178.052 176.300 0.155 0.000 1.075 438 M CA 2.294 57.647 55.300 0.089 0.000 1.085 438 M CB -0.603 31.980 32.600 -0.028 0.000 1.305 438 M HN 0.243 nan 8.290 nan 0.000 0.409 439 N N -1.420 117.361 118.700 0.135 0.000 2.503 439 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 439 N C 1.232 177.017 175.510 0.458 0.000 1.048 439 N CA 1.312 54.512 53.050 0.251 0.000 0.905 439 N CB -0.071 38.551 38.487 0.225 0.000 0.951 439 N HN 0.544 nan 8.380 nan 0.000 0.446 440 W N 0.788 122.291 121.300 0.338 0.000 2.952 440 W HA 0.230 4.890 4.660 -0.000 0.000 0.251 440 W C 0.663 177.236 176.519 0.090 0.000 1.144 440 W CA 0.525 57.995 57.345 0.207 0.000 1.551 440 W CB 0.513 30.086 29.460 0.189 0.000 0.978 440 W HN -0.316 nan 8.180 nan 0.000 0.648 441 K N 0.501 120.926 120.400 0.041 0.000 2.706 441 K HA 0.430 4.750 4.320 -0.000 0.000 0.203 441 K C 0.314 176.903 176.600 -0.018 0.000 1.102 441 K CA 0.387 56.540 56.287 -0.223 0.000 1.058 441 K CB 1.072 33.249 32.500 -0.538 0.000 0.779 441 K HN 0.109 nan 8.250 nan 0.000 0.483 442 G N 1.684 110.510 108.800 0.044 0.000 2.796 442 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.226 442 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.226 442 G C 0.454 175.357 174.900 0.005 0.000 1.381 442 G CA 0.008 45.127 45.100 0.030 0.000 0.867 442 G HN 0.250 nan 8.290 nan 0.000 0.552 443 S N -1.964 113.639 115.700 -0.161 0.000 2.575 443 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 443 S C 0.897 175.072 174.600 -0.708 0.000 0.966 443 S CA 1.037 58.992 58.200 -0.408 0.000 0.911 443 S CB 0.027 62.854 63.200 -0.622 0.000 0.780 443 S HN 0.677 nan 8.310 nan 0.000 0.514 444 W N 1.217 122.485 121.300 -0.052 0.000 2.937 444 W HA 0.525 5.185 4.660 -0.000 0.000 0.435 444 W C -0.370 176.174 176.519 0.041 0.000 0.912 444 W CA -1.007 56.123 57.345 -0.360 0.000 2.209 444 W CB 0.040 29.249 29.460 -0.419 0.000 1.144 444 W HN 0.233 nan 8.180 nan 0.000 0.762 445 Y N 0.914 121.377 120.300 0.272 0.000 2.346 445 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 445 Y C -0.234 175.793 175.900 0.212 0.000 0.985 445 Y CA -1.216 57.024 58.100 0.234 0.000 1.112 445 Y CB 1.634 40.139 38.460 0.075 0.000 1.170 445 Y HN -0.249 nan 8.280 nan 0.000 0.447 446 S N 7.615 123.192 115.700 -0.204 0.000 2.422 446 S HA 0.457 4.927 4.470 -0.000 0.000 0.308 446 S C -0.233 174.320 174.600 -0.078 0.000 1.097 446 S CA -0.940 57.160 58.200 -0.166 0.000 1.099 446 S CB -0.038 62.977 63.200 -0.308 0.000 0.976 446 S HN 0.637 nan 8.310 nan 0.000 0.471 447 M N 3.794 123.467 119.600 0.121 0.000 2.252 447 M HA 0.111 4.591 4.480 -0.000 0.000 0.321 447 M C 1.513 177.757 176.300 -0.094 0.000 1.070 447 M CA 0.378 55.783 55.300 0.176 0.000 1.143 447 M CB -0.241 32.460 32.600 0.169 0.000 1.498 447 M HN 0.822 nan 8.290 nan 0.000 0.445 448 R N 1.249 121.514 120.500 -0.391 0.000 2.100 448 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 448 R C 0.032 176.118 176.300 -0.357 0.000 1.091 448 R CA 1.172 56.676 56.100 -0.993 0.000 0.986 448 R CB 0.587 29.966 30.300 -1.535 0.000 0.888 448 R HN 0.551 nan 8.270 nan 0.000 0.444 449 K N 0.261 120.537 120.400 -0.207 0.000 2.371 449 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 449 K C -1.557 174.995 176.600 -0.079 0.000 0.934 449 K CA -1.002 55.217 56.287 -0.113 0.000 0.798 449 K CB 2.194 34.607 32.500 -0.145 0.000 1.204 449 K HN -0.074 nan 8.250 nan 0.000 0.427 450 M N 1.681 121.237 119.600 -0.073 0.000 2.255 450 M HA 0.227 4.707 4.480 -0.000 0.000 0.275 450 M C -1.657 174.585 176.300 -0.097 0.000 1.050 450 M CA -0.173 55.075 55.300 -0.086 0.000 0.978 450 M CB 1.905 34.474 32.600 -0.053 0.000 1.761 450 M HN 0.614 nan 8.290 nan 0.000 0.479 451 S N 4.721 120.347 115.700 -0.123 0.000 2.627 451 S HA 0.960 5.430 4.470 -0.000 0.000 0.283 451 S C -1.081 173.454 174.600 -0.107 0.000 1.127 451 S CA -0.886 57.244 58.200 -0.117 0.000 0.863 451 S CB 1.968 65.076 63.200 -0.153 0.000 1.121 451 S HN 0.799 nan 8.310 nan 0.000 0.479 452 M N 1.792 121.342 119.600 -0.083 0.000 2.183 452 M HA 0.442 4.922 4.480 -0.000 0.000 0.277 452 M C -1.410 174.844 176.300 -0.076 0.000 0.995 452 M CA -0.338 54.923 55.300 -0.066 0.000 0.969 452 M CB 2.344 34.978 32.600 0.057 0.000 1.659 452 M HN 0.694 nan 8.290 nan 0.000 0.462 453 K N 4.167 124.501 120.400 -0.110 0.000 2.318 453 K HA 0.863 5.183 4.320 -0.000 0.000 0.249 453 K C -0.908 175.826 176.600 0.224 0.000 0.942 453 K CA -0.871 55.438 56.287 0.037 0.000 0.808 453 K CB 2.854 35.313 32.500 -0.068 0.000 1.189 453 K HN 0.707 nan 8.250 nan 0.000 0.428 454 I N -1.841 118.976 120.570 0.413 0.000 2.957 454 I HA 0.703 4.873 4.170 -0.000 0.000 0.310 454 I C -0.858 175.520 176.117 0.435 0.000 1.063 454 I CA -1.086 60.499 61.300 0.474 0.000 1.033 454 I CB 2.315 40.540 38.000 0.374 0.000 1.230 454 I HN 0.638 nan 8.210 nan 0.000 0.447 455 R N 3.184 123.845 120.500 0.268 0.000 2.634 455 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 455 R C -3.111 173.208 176.300 0.032 0.000 1.060 455 R CA -1.286 54.782 56.100 -0.053 0.000 0.898 455 R CB 2.517 32.404 30.300 -0.688 0.000 1.253 455 R HN 0.397 nan 8.270 nan 0.000 0.461 456 P HA -0.006 nan 4.420 nan 0.000 0.265 456 P C -0.522 176.844 177.300 0.110 0.000 1.187 456 P CA 0.076 63.207 63.100 0.052 0.000 0.766 456 P CB 0.254 31.941 31.700 -0.023 0.000 0.820 457 F N 3.599 123.582 119.950 0.055 0.000 2.100 457 F HA 0.137 4.664 4.527 -0.000 0.000 0.280 457 F C 1.651 177.555 175.800 0.172 0.000 1.276 457 F CA 1.222 59.290 58.000 0.114 0.000 1.109 457 F CB -0.417 38.668 39.000 0.142 0.000 0.982 457 F HN 0.317 nan 8.300 nan 0.000 0.506 458 F N -0.544 119.204 119.950 -0.337 0.000 2.637 458 F HA 0.298 4.825 4.527 -0.000 0.000 0.342 458 F C -1.886 173.861 175.800 -0.088 0.000 0.822 458 F CA -0.389 57.371 58.000 -0.399 0.000 1.046 458 F CB -1.186 37.310 39.000 -0.841 0.000 0.921 458 F HN 0.058 nan 8.300 nan 0.000 0.649 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.223 63.100 0.205 0.000 0.800 459 P CB 0.000 31.870 31.700 0.284 0.000 0.726