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 1fzg_1_B DATA FIRST_RESID 157 DATA SEQUENCE VNSNIPTNLR VLRSILENLR SKIQKLESDV SAQMEYCRTP CTVScNIPVV DATA SEQUENCE SGKEcEEIIR KGGETSEMYL IQPDSSVKPY RVYcDMNTEN GGWTVIQNRQ DATA SEQUENCE DGSVDFGRKW DPYKQGFGNV ATNTDGKNYc GLPGEYWLGN DKISQLTRMG DATA SEQUENCE PTELLIEMED WKGDKVKAHY GGFTVQNEAN KYQISVNKYR GTAGNALMDG DATA SEQUENCE ASQLMGENRT MTIHNGMFFS TYDRDNDGWL TSDPRKQcSK EDGGGWWYNR DATA SEQUENCE cHAANPNGRY YWGGQYTWDM AKHGTDDGVV WMNWKGSWYS MRKMSMKIRP DATA SEQUENCE FFP 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.093 176.094 -0.001 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 158 N N -0.057 118.643 118.700 -0.001 0.000 3.005 158 N HA 0.215 4.955 4.740 0.000 0.000 0.242 158 N C 0.551 176.060 175.510 -0.001 0.000 1.583 158 N CA 0.463 53.512 53.050 -0.001 0.000 0.978 158 N CB 0.050 38.537 38.487 -0.001 0.000 2.453 158 N HN 0.392 nan 8.380 nan 0.000 0.377 159 S N 0.262 115.961 115.700 -0.001 0.000 2.611 159 S HA 0.053 4.523 4.470 0.000 0.000 0.317 159 S C 0.266 174.865 174.600 -0.002 0.000 1.208 159 S CA -0.326 57.873 58.200 -0.001 0.000 1.217 159 S CB -1.265 61.935 63.200 -0.001 0.000 1.085 159 S HN 0.468 nan 8.310 nan 0.000 0.529 160 N N 3.095 121.794 118.700 -0.002 0.000 2.141 160 N HA 0.056 4.796 4.740 0.000 0.000 0.187 160 N C 1.416 176.925 175.510 -0.002 0.000 1.068 160 N CA 0.700 53.749 53.050 -0.002 0.000 0.906 160 N CB -0.194 38.291 38.487 -0.002 0.000 1.069 160 N HN 0.739 nan 8.380 nan 0.000 0.461 161 I N -0.697 119.872 120.570 -0.002 0.000 3.855 161 I HA 0.307 4.477 4.170 0.000 0.000 0.327 161 I C -1.881 174.234 176.117 -0.002 0.000 1.359 161 I CA -1.697 59.602 61.300 -0.002 0.000 1.142 161 I CB -1.369 36.630 38.000 -0.002 0.000 1.041 161 I HN 0.008 nan 8.210 nan 0.000 0.403 162 P HA -0.250 nan 4.420 nan 0.000 0.222 162 P C 1.664 178.963 177.300 -0.002 0.000 1.157 162 P CA 2.311 65.410 63.100 -0.002 0.000 0.905 162 P CB -0.280 31.419 31.700 -0.002 0.000 0.792 163 T N -0.665 113.888 114.554 -0.002 0.000 2.592 163 T HA -0.282 4.068 4.350 0.000 0.000 0.267 163 T C 1.724 176.422 174.700 -0.002 0.000 1.060 163 T CA 2.096 64.195 62.100 -0.002 0.000 1.167 163 T CB -1.322 67.544 68.868 -0.002 0.000 0.863 163 T HN 0.367 nan 8.240 nan 0.000 0.431 164 N N 0.039 118.738 118.700 -0.002 0.000 2.089 164 N HA -0.179 4.561 4.740 0.000 0.000 0.198 164 N C 0.305 175.813 175.510 -0.003 0.000 1.017 164 N CA 0.866 53.914 53.050 -0.003 0.000 0.880 164 N CB -0.246 38.239 38.487 -0.003 0.000 1.042 164 N HN 0.177 nan 8.380 nan 0.000 0.446 165 L N 1.445 122.667 121.223 -0.003 0.000 2.416 165 L HA 0.110 4.450 4.340 0.000 0.000 0.243 165 L C 0.479 177.347 176.870 -0.003 0.000 1.373 165 L CA 0.569 55.407 54.840 -0.003 0.000 1.227 165 L CB 0.214 42.271 42.059 -0.002 0.000 1.428 165 L HN 0.081 nan 8.230 nan 0.000 0.425 166 R N -0.324 120.174 120.500 -0.003 0.000 2.586 166 R HA 0.148 4.488 4.340 0.000 0.000 0.336 166 R C 1.114 177.411 176.300 -0.004 0.000 1.060 166 R CA 0.045 56.143 56.100 -0.004 0.000 1.079 166 R CB 0.165 30.463 30.300 -0.003 0.000 1.317 166 R HN 0.352 nan 8.270 nan 0.000 0.568 167 V N -1.167 118.745 119.914 -0.004 0.000 3.593 167 V HA 0.021 4.141 4.120 0.000 0.000 0.275 167 V C 1.060 177.151 176.094 -0.005 0.000 1.237 167 V CA 0.655 62.952 62.300 -0.005 0.000 1.194 167 V CB -0.750 31.070 31.823 -0.005 0.000 0.949 167 V HN 0.060 nan 8.190 nan 0.000 0.467 168 L N 0.016 121.236 121.223 -0.005 0.000 2.140 168 L HA 0.267 4.607 4.340 0.000 0.000 0.201 168 L C 2.568 179.435 176.870 -0.006 0.000 1.191 168 L CA 1.609 56.446 54.840 -0.005 0.000 0.825 168 L CB -1.039 41.018 42.059 -0.004 0.000 0.970 168 L HN 0.219 nan 8.230 nan 0.000 0.477 169 R N -0.077 120.419 120.500 -0.005 0.000 2.335 169 R HA -0.348 3.992 4.340 0.000 0.000 0.263 169 R C 2.367 178.663 176.300 -0.007 0.000 1.110 169 R CA 2.334 58.431 56.100 -0.006 0.000 0.973 169 R CB -0.836 29.461 30.300 -0.005 0.000 0.915 169 R HN 0.624 nan 8.270 nan 0.000 0.466 170 S N 0.112 115.808 115.700 -0.007 0.000 2.369 170 S HA -0.193 4.277 4.470 0.000 0.000 0.225 170 S C 2.057 176.652 174.600 -0.009 0.000 1.043 170 S CA 1.676 59.871 58.200 -0.007 0.000 1.074 170 S CB -0.314 62.881 63.200 -0.007 0.000 0.962 170 S HN 0.327 nan 8.310 nan 0.000 0.433 171 I N 2.212 122.777 120.570 -0.009 0.000 2.040 171 I HA -0.123 4.047 4.170 0.000 0.000 0.224 171 I C 2.544 178.655 176.117 -0.011 0.000 1.038 171 I CA 1.154 62.448 61.300 -0.011 0.000 1.330 171 I CB -1.743 36.251 38.000 -0.010 0.000 1.076 171 I HN 0.328 nan 8.210 nan 0.000 0.388 172 L N 0.802 122.019 121.223 -0.009 0.000 2.230 172 L HA -0.252 4.088 4.340 0.000 0.000 0.217 172 L C 2.596 179.460 176.870 -0.009 0.000 1.090 172 L CA 1.790 56.624 54.840 -0.009 0.000 0.771 172 L CB -1.397 40.657 42.059 -0.007 0.000 0.892 172 L HN 0.452 nan 8.230 nan 0.000 0.438 173 E N -0.084 120.111 120.200 -0.009 0.000 2.051 173 E HA -0.209 4.141 4.350 0.000 0.000 0.192 173 E C 1.894 178.487 176.600 -0.011 0.000 0.991 173 E CA 1.104 57.499 56.400 -0.009 0.000 0.799 173 E CB -0.388 29.307 29.700 -0.009 0.000 0.748 173 E HN 0.539 nan 8.360 nan 0.000 0.449 174 N N 0.940 119.633 118.700 -0.012 0.000 2.007 174 N HA -0.152 4.588 4.740 0.000 0.000 0.197 174 N C 2.036 177.537 175.510 -0.015 0.000 1.050 174 N CA 1.260 54.302 53.050 -0.014 0.000 0.856 174 N CB -0.409 38.069 38.487 -0.015 0.000 1.050 174 N HN 0.053 nan 8.380 nan 0.000 0.423 175 L N 0.361 121.575 121.223 -0.015 0.000 2.051 175 L HA -0.260 4.080 4.340 0.000 0.000 0.214 175 L C 2.567 179.428 176.870 -0.015 0.000 1.076 175 L CA 1.439 56.269 54.840 -0.016 0.000 0.758 175 L CB -0.558 41.492 42.059 -0.015 0.000 0.890 175 L HN 0.326 nan 8.230 nan 0.000 0.433 176 R N 0.409 120.901 120.500 -0.013 0.000 2.073 176 R HA -0.178 4.162 4.340 0.000 0.000 0.234 176 R C 2.631 178.922 176.300 -0.014 0.000 1.134 176 R CA 1.993 58.086 56.100 -0.013 0.000 0.952 176 R CB -0.163 30.130 30.300 -0.011 0.000 0.850 176 R HN 0.498 nan 8.270 nan 0.000 0.433 177 S N 0.565 116.257 115.700 -0.014 0.000 2.368 177 S HA -0.089 4.381 4.470 0.000 0.000 0.224 177 S C 1.794 176.384 174.600 -0.017 0.000 1.029 177 S CA 0.787 58.978 58.200 -0.015 0.000 0.988 177 S CB -0.148 63.044 63.200 -0.014 0.000 0.838 177 S HN 0.298 nan 8.310 nan 0.000 0.462 178 K N 1.403 121.793 120.400 -0.018 0.000 2.032 178 K HA 0.027 4.347 4.320 0.000 0.000 0.209 178 K C 2.153 178.741 176.600 -0.021 0.000 1.048 178 K CA 1.507 57.782 56.287 -0.020 0.000 0.927 178 K CB -0.687 31.800 32.500 -0.021 0.000 0.712 178 K HN 0.481 nan 8.250 nan 0.000 0.441 179 I N 1.874 122.432 120.570 -0.019 0.000 2.423 179 I HA -0.294 3.876 4.170 0.000 0.000 0.254 179 I C 2.435 178.540 176.117 -0.020 0.000 1.151 179 I CA 1.161 62.449 61.300 -0.020 0.000 1.421 179 I CB -0.306 37.683 38.000 -0.017 0.000 1.079 179 I HN 0.202 nan 8.210 nan 0.000 0.431 180 Q N 0.659 120.447 119.800 -0.020 0.000 2.096 180 Q HA -0.175 4.165 4.340 0.000 0.000 0.197 180 Q C 2.123 178.109 176.000 -0.024 0.000 0.964 180 Q CA 0.990 56.781 55.803 -0.021 0.000 0.838 180 Q CB -0.450 28.277 28.738 -0.019 0.000 0.906 180 Q HN 0.305 nan 8.270 nan 0.000 0.444 181 K N 2.026 122.412 120.400 -0.023 0.000 2.032 181 K HA -0.086 4.234 4.320 0.000 0.000 0.209 181 K C 2.057 178.639 176.600 -0.029 0.000 1.048 181 K CA 1.237 57.509 56.287 -0.026 0.000 0.927 181 K CB -0.735 31.751 32.500 -0.024 0.000 0.712 181 K HN 0.213 nan 8.250 nan 0.000 0.441 182 L N 0.951 122.158 121.223 -0.027 0.000 2.127 182 L HA -0.183 4.157 4.340 0.000 0.000 0.211 182 L C 2.299 179.151 176.870 -0.030 0.000 1.089 182 L CA 1.924 56.747 54.840 -0.028 0.000 0.757 182 L CB -0.712 41.331 42.059 -0.026 0.000 0.899 182 L HN 0.400 nan 8.230 nan 0.000 0.434 183 E N -0.213 119.969 120.200 -0.029 0.000 2.216 183 E HA -0.098 4.252 4.350 0.000 0.000 0.192 183 E C 2.041 178.617 176.600 -0.039 0.000 0.988 183 E CA 1.208 57.589 56.400 -0.031 0.000 0.834 183 E CB -0.173 29.511 29.700 -0.027 0.000 0.772 183 E HN 0.400 nan 8.360 nan 0.000 0.479 184 S N 1.478 117.154 115.700 -0.041 0.000 2.377 184 S HA -0.111 4.359 4.470 0.000 0.000 0.223 184 S C 1.391 175.952 174.600 -0.064 0.000 1.030 184 S CA 0.977 59.145 58.200 -0.052 0.000 0.970 184 S CB -0.187 62.984 63.200 -0.048 0.000 0.830 184 S HN 0.148 nan 8.310 nan 0.000 0.473 185 D N 1.807 122.175 120.400 -0.053 0.000 2.116 185 D HA -0.086 4.554 4.640 0.000 0.000 0.193 185 D C 2.047 178.312 176.300 -0.057 0.000 0.998 185 D CA 0.978 54.947 54.000 -0.052 0.000 0.836 185 D CB -0.561 40.216 40.800 -0.038 0.000 0.951 185 D HN 0.224 nan 8.370 nan 0.000 0.449 186 V N 0.328 120.214 119.914 -0.048 0.000 2.427 186 V HA -0.186 3.934 4.120 0.000 0.000 0.248 186 V C 2.511 178.568 176.094 -0.062 0.000 1.051 186 V CA 1.765 64.038 62.300 -0.045 0.000 1.048 186 V CB -0.496 31.306 31.823 -0.034 0.000 0.666 186 V HN 0.188 nan 8.190 nan 0.000 0.456 187 S N -0.034 115.624 115.700 -0.071 0.000 2.383 187 S HA -0.113 4.357 4.470 0.000 0.000 0.227 187 S C 2.119 176.635 174.600 -0.139 0.000 1.026 187 S CA 1.425 59.574 58.200 -0.085 0.000 0.981 187 S CB -0.235 62.924 63.200 -0.069 0.000 0.818 187 S HN 0.594 nan 8.310 nan 0.000 0.472 188 A N 0.725 123.440 122.820 -0.176 0.000 1.930 188 A HA -0.069 4.251 4.320 0.000 0.000 0.217 188 A C 2.122 179.440 177.584 -0.442 0.000 1.175 188 A CA 1.850 53.684 52.037 -0.337 0.000 0.627 188 A CB -0.950 17.864 19.000 -0.311 0.000 0.815 188 A HN 0.569 nan 8.150 nan 0.000 0.443 189 Q N -0.736 118.936 119.800 -0.214 0.000 2.084 189 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 189 Q C 1.975 177.945 176.000 -0.050 0.000 0.978 189 Q CA 2.248 58.008 55.803 -0.071 0.000 0.844 189 Q CB -0.453 28.290 28.738 0.009 0.000 0.898 189 Q HN 0.593 nan 8.270 nan 0.000 0.426 190 M N -0.142 119.416 119.600 -0.071 0.000 2.149 190 M HA -0.158 4.322 4.480 0.000 0.000 0.261 190 M C 1.534 177.807 176.300 -0.046 0.000 1.064 190 M CA 1.496 56.771 55.300 -0.042 0.000 1.102 190 M CB 0.025 32.599 32.600 -0.044 0.000 1.369 190 M HN 0.124 nan 8.290 nan 0.000 0.408 191 E N -0.789 119.344 120.200 -0.110 0.000 2.046 191 E HA -0.159 4.191 4.350 0.000 0.000 0.190 191 E C 1.957 178.552 176.600 -0.008 0.000 0.982 191 E CA 1.346 57.692 56.400 -0.089 0.000 0.800 191 E CB -0.489 29.122 29.700 -0.148 0.000 0.756 191 E HN 0.566 nan 8.360 nan 0.000 0.449 192 Y N 0.443 120.737 120.300 -0.011 0.000 2.241 192 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 192 Y C 2.412 178.307 175.900 -0.009 0.000 1.166 192 Y CA 0.247 58.340 58.100 -0.010 0.000 1.203 192 Y CB -1.109 37.344 38.460 -0.013 0.000 0.977 192 Y HN 0.086 nan 8.280 nan 0.000 0.529 193 C N 0.326 119.709 119.300 0.138 0.000 2.511 193 C HA -0.007 4.453 4.460 0.000 0.000 0.300 193 C C 2.238 177.261 174.990 0.054 0.000 1.393 193 C CA 0.016 59.082 59.018 0.080 0.000 1.637 193 C CB -1.936 25.835 27.740 0.051 0.000 1.637 193 C HN 0.417 nan 8.230 nan 0.000 0.595 194 R N 0.149 120.684 120.500 0.058 0.000 2.236 194 R HA -0.020 4.320 4.340 0.000 0.000 0.208 194 R C 1.003 177.324 176.300 0.035 0.000 1.036 194 R CA 0.736 56.858 56.100 0.037 0.000 1.001 194 R CB 0.048 30.367 30.300 0.032 0.000 0.896 194 R HN 0.446 nan 8.270 nan 0.000 0.464 195 T N 1.459 116.039 114.554 0.044 0.000 2.879 195 T HA 0.376 4.726 4.350 0.000 0.000 0.290 195 T C -2.638 172.077 174.700 0.024 0.000 0.993 195 T CA -2.266 59.852 62.100 0.029 0.000 0.975 195 T CB 1.651 70.536 68.868 0.029 0.000 0.981 195 T HN -0.117 nan 8.240 nan 0.000 0.439 196 P HA 0.387 nan 4.420 nan 0.000 0.276 196 P C 0.255 177.555 177.300 0.000 0.000 1.244 196 P CA -0.538 62.568 63.100 0.010 0.000 0.801 196 P CB 0.228 31.933 31.700 0.008 0.000 1.006 197 C N -0.097 119.201 119.300 -0.003 0.000 2.649 197 C HA 0.738 5.198 4.460 0.000 0.000 0.377 197 C C 0.719 175.705 174.990 -0.007 0.000 1.321 197 C CA -0.181 58.831 59.018 -0.010 0.000 2.368 197 C CB -0.370 27.364 27.740 -0.011 0.000 2.597 197 C HN 0.782 nan 8.230 nan 0.000 0.678 198 T N -0.932 113.616 114.554 -0.010 0.000 2.883 198 T HA 0.771 5.121 4.350 0.000 0.000 0.301 198 T C -0.543 174.150 174.700 -0.011 0.000 1.158 198 T CA -0.172 61.923 62.100 -0.009 0.000 1.007 198 T CB 1.099 69.961 68.868 -0.009 0.000 1.186 198 T HN 2.082 nan 8.240 nan 0.000 0.499 199 V N -1.842 118.066 119.914 -0.009 0.000 3.160 199 V HA 0.958 5.078 4.120 0.000 0.000 0.310 199 V C -0.713 175.375 176.094 -0.011 0.000 1.181 199 V CA -1.026 61.267 62.300 -0.011 0.000 1.047 199 V CB 1.883 33.702 31.823 -0.007 0.000 1.068 199 V HN 1.045 nan 8.190 nan 0.000 0.441 200 S N 0.359 116.051 115.700 -0.013 0.000 2.652 200 S HA 0.384 4.854 4.470 0.000 0.000 0.252 200 S C -0.674 173.923 174.600 -0.003 0.000 1.219 200 S CA -0.338 57.856 58.200 -0.009 0.000 1.151 200 S CB 0.771 63.964 63.200 -0.013 0.000 1.080 200 S HN 0.905 nan 8.310 nan 0.000 0.481 201 c N 4.246 122.848 118.600 0.003 0.000 2.135 201 c HA 0.360 4.930 4.570 0.000 0.000 0.345 201 c C 0.775 174.872 174.090 0.012 0.000 1.067 201 c CA -1.387 54.950 56.329 0.014 0.000 1.517 201 c CB -1.727 40.788 42.510 0.009 0.000 1.923 201 c HN 0.687 nan 8.230 nan 0.000 0.466 202 N N 2.023 120.740 118.700 0.028 0.000 2.479 202 N HA 0.288 5.028 4.740 0.000 0.000 0.257 202 N C -0.299 175.206 175.510 -0.010 0.000 1.232 202 N CA 0.193 53.253 53.050 0.017 0.000 0.920 202 N CB 0.901 39.410 38.487 0.036 0.000 1.105 202 N HN 0.527 nan 8.380 nan 0.000 0.444 203 I N 2.762 123.316 120.570 -0.026 0.000 2.331 203 I HA 0.218 4.388 4.170 0.000 0.000 0.292 203 I C -1.812 174.256 176.117 -0.080 0.000 0.998 203 I CA -1.791 59.474 61.300 -0.057 0.000 1.267 203 I CB 0.961 38.942 38.000 -0.032 0.000 1.386 203 I HN 0.235 nan 8.210 nan 0.000 0.476 204 P HA -0.006 nan 4.420 nan 0.000 0.265 204 P C 0.824 178.098 177.300 -0.044 0.000 1.187 204 P CA -0.135 62.868 63.100 -0.162 0.000 0.766 204 P CB 0.740 32.220 31.700 -0.366 0.000 0.820 205 V N 3.020 122.920 119.914 -0.023 0.000 2.453 205 V HA -0.096 4.024 4.120 0.000 0.000 0.247 205 V C 1.279 177.387 176.094 0.023 0.000 1.048 205 V CA 1.113 63.411 62.300 -0.003 0.000 1.049 205 V CB -0.100 31.717 31.823 -0.010 0.000 0.672 205 V HN 0.419 nan 8.190 nan 0.000 0.457 206 V N -0.097 119.852 119.914 0.058 0.000 2.686 206 V HA 0.476 4.596 4.120 0.000 0.000 0.295 206 V C 0.085 176.230 176.094 0.085 0.000 1.055 206 V CA 0.543 62.876 62.300 0.055 0.000 1.050 206 V CB 1.620 33.467 31.823 0.041 0.000 0.984 206 V HN 0.383 nan 8.190 nan 0.000 0.482 207 S N 3.090 118.797 115.700 0.012 0.000 2.697 207 S HA 1.001 5.471 4.470 0.000 0.000 0.289 207 S C -0.289 174.271 174.600 -0.067 0.000 1.149 207 S CA 0.098 58.289 58.200 -0.015 0.000 0.850 207 S CB 1.762 64.954 63.200 -0.013 0.000 1.151 207 S HN 1.574 nan 8.310 nan 0.000 0.491 208 G N 0.818 109.563 108.800 -0.091 0.000 2.489 208 G HA2 0.327 4.287 3.960 0.000 0.000 0.305 208 G HA3 0.327 4.287 3.960 0.000 0.000 0.305 208 G C -0.579 174.258 174.900 -0.105 0.000 1.311 208 G CA -0.567 44.474 45.100 -0.099 0.000 0.813 208 G HN 0.595 nan 8.290 nan 0.000 0.480 209 K N -0.221 120.122 120.400 -0.095 0.000 2.211 209 K HA 0.118 4.438 4.320 0.000 0.000 0.203 209 K C 0.368 176.904 176.600 -0.108 0.000 1.050 209 K CA 1.903 58.137 56.287 -0.088 0.000 0.945 209 K CB 0.022 32.483 32.500 -0.064 0.000 0.732 209 K HN 0.613 nan 8.250 nan 0.000 0.451 210 E N -3.183 116.945 120.200 -0.120 0.000 2.427 210 E HA 0.096 4.446 4.350 0.000 0.000 0.279 210 E C -0.016 176.497 176.600 -0.145 0.000 1.120 210 E CA -0.697 55.635 56.400 -0.114 0.000 0.869 210 E CB -0.209 29.454 29.700 -0.063 0.000 1.393 210 E HN -0.146 nan 8.360 nan 0.000 0.443 211 c N 0.016 118.537 118.600 -0.131 0.000 2.409 211 c HA -0.086 4.484 4.570 0.000 0.000 0.284 211 c C 2.187 176.152 174.090 -0.208 0.000 1.354 211 c CA 1.372 57.586 56.329 -0.192 0.000 1.787 211 c CB -1.123 41.322 42.510 -0.109 0.000 1.900 211 c HN 0.900 nan 8.230 nan 0.000 0.520 212 E N 2.022 122.118 120.200 -0.174 0.000 2.047 212 E HA -0.225 4.125 4.350 0.000 0.000 0.191 212 E C 2.020 178.519 176.600 -0.169 0.000 0.987 212 E CA 1.922 58.211 56.400 -0.185 0.000 0.799 212 E CB -0.546 29.047 29.700 -0.178 0.000 0.752 212 E HN 0.685 nan 8.360 nan 0.000 0.449 213 E N -0.023 120.086 120.200 -0.152 0.000 2.110 213 E HA -0.172 4.178 4.350 0.000 0.000 0.193 213 E C 2.156 178.657 176.600 -0.164 0.000 0.988 213 E CA 1.385 57.702 56.400 -0.138 0.000 0.804 213 E CB -0.207 29.423 29.700 -0.118 0.000 0.745 213 E HN 0.454 nan 8.360 nan 0.000 0.458 214 I N 0.871 121.307 120.570 -0.224 0.000 2.226 214 I HA -0.257 3.913 4.170 0.000 0.000 0.245 214 I C 2.607 178.570 176.117 -0.257 0.000 1.100 214 I CA 0.893 62.017 61.300 -0.293 0.000 1.374 214 I CB -0.177 37.503 38.000 -0.534 0.000 1.057 214 I HN 0.259 nan 8.210 nan 0.000 0.413 215 I N 0.656 121.083 120.570 -0.238 0.000 2.286 215 I HA -0.292 3.878 4.170 0.000 0.000 0.248 215 I C 2.640 178.682 176.117 -0.125 0.000 1.115 215 I CA 1.401 62.597 61.300 -0.173 0.000 1.392 215 I CB -0.122 37.789 38.000 -0.149 0.000 1.065 215 I HN 0.120 nan 8.210 nan 0.000 0.418 216 R N 0.415 120.842 120.500 -0.122 0.000 2.152 216 R HA -0.120 4.220 4.340 0.000 0.000 0.232 216 R C 1.609 177.857 176.300 -0.086 0.000 1.117 216 R CA 0.969 57.011 56.100 -0.097 0.000 0.981 216 R CB -0.072 30.172 30.300 -0.095 0.000 0.870 216 R HN 0.311 nan 8.270 nan 0.000 0.451 217 K N -0.812 119.529 120.400 -0.099 0.000 2.417 217 K HA 0.108 4.428 4.320 0.000 0.000 0.196 217 K C 0.589 177.149 176.600 -0.066 0.000 1.023 217 K CA 0.558 56.798 56.287 -0.079 0.000 1.122 217 K CB 1.166 33.617 32.500 -0.082 0.000 0.850 217 K HN 0.376 nan 8.250 nan 0.000 0.521 218 G N 0.772 109.531 108.800 -0.069 0.000 2.201 218 G HA2 -0.206 3.754 3.960 0.000 0.000 0.212 218 G HA3 -0.206 3.754 3.960 0.000 0.000 0.212 218 G C 0.424 175.300 174.900 -0.040 0.000 0.994 218 G CA -0.325 44.746 45.100 -0.048 0.000 0.644 218 G HN 0.382 nan 8.290 nan 0.000 0.508 219 G N 0.445 109.205 108.800 -0.065 0.000 2.778 219 G HA2 0.476 4.436 3.960 0.000 0.000 0.287 219 G HA3 0.476 4.436 3.960 0.000 0.000 0.287 219 G C 0.652 175.535 174.900 -0.027 0.000 0.747 219 G CA 0.505 45.588 45.100 -0.029 0.000 1.961 219 G HN 0.516 nan 8.290 nan 0.000 0.539 220 E N 0.507 120.707 120.200 -0.001 0.000 2.371 220 E HA -0.021 4.329 4.350 0.000 0.000 0.194 220 E C 1.354 177.965 176.600 0.018 0.000 1.012 220 E CA 0.525 56.922 56.400 -0.004 0.000 0.860 220 E CB 0.314 30.011 29.700 -0.006 0.000 0.811 220 E HN 0.582 nan 8.360 nan 0.000 0.502 221 T N -1.610 112.969 114.554 0.042 0.000 2.902 221 T HA 0.400 4.750 4.350 0.000 0.000 0.283 221 T C 0.183 174.920 174.700 0.062 0.000 1.009 221 T CA -0.934 61.181 62.100 0.026 0.000 1.051 221 T CB 1.932 70.772 68.868 -0.046 0.000 0.999 221 T HN -0.283 nan 8.240 nan 0.000 0.474 222 S N 2.691 118.413 115.700 0.037 0.000 2.488 222 S HA 0.416 4.886 4.470 0.000 0.000 0.278 222 S C 0.249 174.763 174.600 -0.143 0.000 1.259 222 S CA -0.530 57.653 58.200 -0.029 0.000 1.061 222 S CB -0.344 62.921 63.200 0.109 0.000 0.910 222 S HN 0.928 nan 8.310 nan 0.000 0.491 223 E N 2.463 122.394 120.200 -0.449 0.000 2.185 223 E HA 0.230 4.580 4.350 0.000 0.000 0.249 223 E C -1.182 175.101 176.600 -0.528 0.000 1.408 223 E CA -0.984 55.165 56.400 -0.418 0.000 0.937 223 E CB 0.552 30.108 29.700 -0.241 0.000 1.581 223 E HN 0.439 nan 8.360 nan 0.000 0.498 224 M N 1.625 121.076 119.600 -0.248 0.000 2.185 224 M HA 0.364 4.844 4.480 0.000 0.000 0.357 224 M C -1.773 174.348 176.300 -0.299 0.000 1.260 224 M CA -0.137 55.093 55.300 -0.118 0.000 1.124 224 M CB 0.116 32.718 32.600 0.004 0.000 1.600 224 M HN 0.589 nan 8.290 nan 0.000 0.467 225 Y N 3.115 123.360 120.300 -0.093 0.000 2.633 225 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 225 Y C -0.918 174.928 175.900 -0.091 0.000 1.045 225 Y CA -0.807 57.236 58.100 -0.095 0.000 1.098 225 Y CB 1.576 39.966 38.460 -0.116 0.000 1.296 225 Y HN 0.570 nan 8.280 nan 0.000 0.494 226 L N 3.139 124.415 121.223 0.088 0.000 2.295 226 L HA 0.578 4.918 4.340 0.000 0.000 0.285 226 L C -0.606 176.223 176.870 -0.069 0.000 1.035 226 L CA -0.438 54.392 54.840 -0.017 0.000 0.806 226 L CB 0.724 42.776 42.059 -0.011 0.000 1.214 226 L HN 0.487 nan 8.230 nan 0.000 0.426 227 I N 0.615 121.054 120.570 -0.219 0.000 2.846 227 I HA 0.601 4.771 4.170 0.000 0.000 0.307 227 I C -0.768 175.156 176.117 -0.320 0.000 1.053 227 I CA -0.759 60.381 61.300 -0.266 0.000 1.050 227 I CB 1.956 39.761 38.000 -0.326 0.000 1.239 227 I HN 0.626 nan 8.210 nan 0.000 0.439 228 Q N 3.949 123.633 119.800 -0.194 0.000 2.771 228 Q HA 0.407 4.747 4.340 0.000 0.000 0.247 228 Q C -2.276 173.684 176.000 -0.067 0.000 0.986 228 Q CA -1.733 54.003 55.803 -0.111 0.000 0.713 228 Q CB 1.773 30.479 28.738 -0.054 0.000 1.241 228 Q HN 0.514 nan 8.270 nan 0.000 0.488 229 P HA -0.079 nan 4.420 nan 0.000 0.218 229 P C -0.506 176.803 177.300 0.015 0.000 1.148 229 P CA 1.211 64.310 63.100 -0.002 0.000 0.822 229 P CB 0.329 32.068 31.700 0.064 0.000 0.784 230 D N -3.870 116.550 120.400 0.034 0.000 2.803 230 D HA 0.223 4.863 4.640 0.000 0.000 0.218 230 D C 0.485 176.805 176.300 0.033 0.000 1.245 230 D CA -0.410 53.608 54.000 0.030 0.000 0.821 230 D CB 0.790 41.614 40.800 0.040 0.000 1.626 230 D HN -0.429 nan 8.370 nan 0.000 0.487 231 S N 0.269 115.981 115.700 0.020 0.000 2.440 231 S HA -0.156 4.314 4.470 0.000 0.000 0.238 231 S C 1.905 176.521 174.600 0.027 0.000 1.010 231 S CA 1.408 59.620 58.200 0.019 0.000 0.972 231 S CB -0.214 62.992 63.200 0.010 0.000 0.774 231 S HN 0.607 nan 8.310 nan 0.000 0.501 232 S N 1.930 117.648 115.700 0.031 0.000 2.359 232 S HA -0.114 4.356 4.470 0.000 0.000 0.222 232 S C 1.191 175.815 174.600 0.040 0.000 1.038 232 S CA 1.068 59.287 58.200 0.032 0.000 1.051 232 S CB -1.436 61.783 63.200 0.032 0.000 0.944 232 S HN 0.399 nan 8.310 nan 0.000 0.433 233 V N 0.598 120.545 119.914 0.055 0.000 3.139 233 V HA 0.343 4.463 4.120 0.000 0.000 0.307 233 V C 0.318 176.460 176.094 0.081 0.000 1.095 233 V CA -0.872 61.474 62.300 0.075 0.000 1.160 233 V CB -0.128 31.768 31.823 0.121 0.000 1.003 233 V HN 0.413 nan 8.190 nan 0.000 0.489 234 K N 2.798 123.256 120.400 0.097 0.000 2.205 234 K HA 0.449 4.769 4.320 0.000 0.000 0.279 234 K C -2.499 174.195 176.600 0.157 0.000 1.027 234 K CA -1.833 54.512 56.287 0.097 0.000 0.932 234 K CB 0.977 33.524 32.500 0.079 0.000 1.032 234 K HN 0.592 nan 8.250 nan 0.000 0.466 235 P HA -0.017 nan 4.420 nan 0.000 0.267 235 P C -1.476 175.909 177.300 0.141 0.000 1.200 235 P CA 0.253 63.383 63.100 0.051 0.000 0.772 235 P CB 0.186 31.887 31.700 0.002 0.000 0.855 236 Y N -1.045 119.259 120.300 0.007 0.000 2.644 236 Y HA 0.659 5.209 4.550 0.000 0.000 0.338 236 Y C -0.301 175.600 175.900 0.001 0.000 1.119 236 Y CA -1.717 56.383 58.100 -0.000 0.000 1.060 236 Y CB 1.174 39.632 38.460 -0.003 0.000 1.294 236 Y HN 0.101 nan 8.280 nan 0.000 0.472 237 R N 1.412 122.015 120.500 0.171 0.000 2.357 237 R HA 0.692 5.032 4.340 0.000 0.000 0.296 237 R C -1.277 175.075 176.300 0.086 0.000 1.052 237 R CA -0.828 55.314 56.100 0.070 0.000 0.988 237 R CB 1.699 32.010 30.300 0.019 0.000 1.025 237 R HN 0.643 nan 8.270 nan 0.000 0.469 238 V N 3.118 123.065 119.914 0.056 0.000 3.178 238 V HA 0.279 4.399 4.120 0.000 0.000 0.302 238 V C -1.805 174.399 176.094 0.184 0.000 1.262 238 V CA -0.892 61.480 62.300 0.122 0.000 1.030 238 V CB 2.271 34.178 31.823 0.139 0.000 1.074 238 V HN 0.712 nan 8.190 nan 0.000 0.438 239 Y N 3.526 123.931 120.300 0.175 0.000 2.313 239 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 239 Y C -0.021 176.020 175.900 0.236 0.000 1.071 239 Y CA -0.161 58.067 58.100 0.212 0.000 1.169 239 Y CB 1.113 39.739 38.460 0.277 0.000 1.192 239 Y HN 0.705 nan 8.280 nan 0.000 0.487 240 c N 6.173 124.653 118.600 -0.199 0.000 2.298 240 c HA 0.216 4.786 4.570 0.000 0.000 0.323 240 c C -0.439 173.610 174.090 -0.068 0.000 1.284 240 c CA -1.007 55.303 56.329 -0.032 0.000 1.577 240 c CB 0.030 42.505 42.510 -0.057 0.000 2.249 240 c HN 0.727 nan 8.230 nan 0.000 0.497 241 D N 4.021 124.535 120.400 0.190 0.000 2.380 241 D HA 0.223 4.863 4.640 0.000 0.000 0.230 241 D C 0.481 176.910 176.300 0.214 0.000 1.154 241 D CA -0.188 53.963 54.000 0.253 0.000 0.859 241 D CB 0.759 41.735 40.800 0.293 0.000 1.045 241 D HN 0.376 nan 8.370 nan 0.000 0.495 242 M N 2.963 122.639 119.600 0.126 0.000 2.419 242 M HA 0.148 4.628 4.480 0.000 0.000 0.252 242 M C 0.395 176.758 176.300 0.105 0.000 1.143 242 M CA 0.102 55.453 55.300 0.086 0.000 0.985 242 M CB -0.671 31.943 32.600 0.024 0.000 1.489 242 M HN 0.299 nan 8.290 nan 0.000 0.484 243 N N -0.307 118.472 118.700 0.131 0.000 2.516 243 N HA 0.038 4.778 4.740 0.000 0.000 0.197 243 N C 0.052 175.631 175.510 0.116 0.000 1.064 243 N CA 0.269 53.381 53.050 0.104 0.000 0.866 243 N CB 0.401 38.937 38.487 0.083 0.000 1.255 243 N HN 0.104 nan 8.380 nan 0.000 0.447 244 T N 1.884 116.522 114.554 0.140 0.000 2.919 244 T HA 0.024 4.374 4.350 0.000 0.000 0.302 244 T C -0.013 174.839 174.700 0.254 0.000 1.031 244 T CA -0.087 62.077 62.100 0.107 0.000 1.127 244 T CB 0.637 69.481 68.868 -0.040 0.000 0.952 244 T HN 0.122 nan 8.240 nan 0.000 0.540 245 E N 3.049 123.362 120.200 0.188 0.000 2.106 245 E HA -0.296 4.054 4.350 0.000 0.000 0.175 245 E C 0.331 177.105 176.600 0.290 0.000 1.448 245 E CA 0.399 56.955 56.400 0.261 0.000 0.672 245 E CB -1.171 28.745 29.700 0.360 0.000 1.057 245 E HN 0.796 nan 8.360 nan 0.000 0.321 246 N N -2.517 116.279 118.700 0.161 0.000 2.965 246 N HA -0.236 4.504 4.740 0.000 0.000 0.232 246 N C 0.734 176.276 175.510 0.053 0.000 0.913 246 N CA 1.823 54.923 53.050 0.083 0.000 0.981 246 N CB -1.589 36.918 38.487 0.033 0.000 1.077 246 N HN 0.839 nan 8.380 nan 0.000 0.589 247 G N -0.953 107.941 108.800 0.156 0.000 2.752 247 G HA2 0.253 4.213 3.960 0.000 0.000 0.234 247 G HA3 0.253 4.213 3.960 0.000 0.000 0.234 247 G C 0.865 175.655 174.900 -0.183 0.000 1.367 247 G CA 1.258 46.413 45.100 0.093 0.000 0.879 247 G HN 1.487 nan 8.290 nan 0.000 0.563 248 G N -2.491 106.215 108.800 -0.156 0.000 2.159 248 G HA2 -0.221 3.739 3.960 0.000 0.000 0.256 248 G HA3 -0.221 3.739 3.960 0.000 0.000 0.256 248 G C 0.431 175.155 174.900 -0.294 0.000 0.977 248 G CA 1.026 45.971 45.100 -0.260 0.000 0.652 248 G HN 1.482 nan 8.290 nan 0.000 0.531 249 W N 1.067 122.362 121.300 -0.009 0.000 2.311 249 W HA 0.553 5.213 4.660 0.000 0.000 0.310 249 W C 0.594 177.130 176.519 0.028 0.000 1.274 249 W CA -0.327 57.026 57.345 0.014 0.000 1.215 249 W CB 0.988 30.459 29.460 0.018 0.000 1.227 249 W HN 0.015 nan 8.180 nan 0.000 0.523 250 T N 3.682 118.403 114.554 0.277 0.000 2.727 250 T HA 0.209 4.559 4.350 0.000 0.000 0.298 250 T C 0.090 174.940 174.700 0.250 0.000 0.942 250 T CA -0.614 61.617 62.100 0.218 0.000 0.997 250 T CB 0.276 69.237 68.868 0.156 0.000 0.917 250 T HN 0.066 nan 8.240 nan 0.000 0.487 251 V N 5.288 125.365 119.914 0.273 0.000 2.521 251 V HA 0.088 4.208 4.120 0.000 0.000 0.286 251 V C 0.938 177.080 176.094 0.081 0.000 1.034 251 V CA 0.098 62.502 62.300 0.174 0.000 1.045 251 V CB 0.632 32.597 31.823 0.236 0.000 0.974 251 V HN 0.781 nan 8.190 nan 0.000 0.480 252 I N 2.465 122.986 120.570 -0.081 0.000 3.790 252 I HA 0.208 4.378 4.170 0.000 0.000 0.305 252 I C 0.717 176.557 176.117 -0.462 0.000 1.253 252 I CA 0.967 62.143 61.300 -0.207 0.000 1.355 252 I CB 0.293 38.231 38.000 -0.102 0.000 1.137 252 I HN 0.633 nan 8.210 nan 0.000 0.435 253 Q N 0.902 120.486 119.800 -0.360 0.000 2.320 253 Q HA 0.343 4.683 4.340 0.000 0.000 0.272 253 Q C -1.817 174.063 176.000 -0.201 0.000 1.023 253 Q CA -0.398 55.308 55.803 -0.163 0.000 0.855 253 Q CB 2.175 31.057 28.738 0.240 0.000 1.367 253 Q HN 0.147 nan 8.270 nan 0.000 0.406 254 N N 1.985 120.582 118.700 -0.171 0.000 2.503 254 N HA 0.426 5.166 4.740 0.000 0.000 0.287 254 N C -1.874 173.615 175.510 -0.036 0.000 1.096 254 N CA -0.357 52.613 53.050 -0.133 0.000 0.936 254 N CB 1.097 39.472 38.487 -0.186 0.000 1.570 254 N HN 0.377 nan 8.380 nan 0.000 0.504 255 R N 2.169 122.630 120.500 -0.065 0.000 2.534 255 R HA 0.420 4.760 4.340 0.000 0.000 0.301 255 R C -0.064 176.223 176.300 -0.022 0.000 0.961 255 R CA -0.379 55.688 56.100 -0.055 0.000 0.871 255 R CB 1.208 31.475 30.300 -0.055 0.000 1.170 255 R HN 0.884 nan 8.270 nan 0.000 0.446 256 Q N -0.213 119.544 119.800 -0.072 0.000 1.719 256 Q HA 0.074 4.414 4.340 0.000 0.000 0.171 256 Q C -0.621 175.285 176.000 -0.157 0.000 0.727 256 Q CA 0.092 55.856 55.803 -0.065 0.000 0.786 256 Q CB 0.602 29.295 28.738 -0.075 0.000 1.209 256 Q HN 0.481 nan 8.270 nan 0.000 0.383 257 D N -0.893 119.274 120.400 -0.389 0.000 2.412 257 D HA 0.170 4.810 4.640 0.000 0.000 0.326 257 D C 1.139 177.133 176.300 -0.510 0.000 1.209 257 D CA 0.659 54.480 54.000 -0.298 0.000 0.876 257 D CB 0.122 40.905 40.800 -0.029 0.000 1.344 257 D HN 0.338 nan 8.370 nan 0.000 0.503 258 G N 0.726 109.044 108.800 -0.804 0.000 2.141 258 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 258 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 258 G C 0.962 175.825 174.900 -0.063 0.000 0.982 258 G CA 0.699 45.534 45.100 -0.442 0.000 0.662 258 G HN 0.875 nan 8.290 nan 0.000 0.527 259 S N -1.445 114.237 115.700 -0.030 0.000 2.650 259 S HA 0.554 5.024 4.470 0.000 0.000 0.219 259 S C 0.520 175.169 174.600 0.081 0.000 0.960 259 S CA 0.540 58.759 58.200 0.032 0.000 0.925 259 S CB 0.853 64.069 63.200 0.027 0.000 0.775 259 S HN 1.067 nan 8.310 nan 0.000 0.525 260 V N 1.492 121.496 119.914 0.151 0.000 2.851 260 V HA 0.399 4.519 4.120 0.000 0.000 0.307 260 V C -1.349 174.891 176.094 0.243 0.000 1.129 260 V CA -1.003 61.400 62.300 0.172 0.000 0.932 260 V CB 2.119 34.069 31.823 0.212 0.000 1.024 260 V HN 0.287 nan 8.190 nan 0.000 0.426 261 D N 2.106 122.548 120.400 0.070 0.000 2.264 261 D HA 0.385 5.025 4.640 0.000 0.000 0.250 261 D C 0.031 176.267 176.300 -0.106 0.000 1.113 261 D CA 0.035 54.077 54.000 0.070 0.000 0.871 261 D CB 1.178 41.962 40.800 -0.026 0.000 1.167 261 D HN 0.323 nan 8.370 nan 0.000 0.447 262 F N 1.267 121.255 119.950 0.064 0.000 2.721 262 F HA 0.296 4.823 4.527 0.000 0.000 0.301 262 F C 2.165 178.046 175.800 0.135 0.000 1.096 262 F CA -0.214 57.874 58.000 0.147 0.000 1.308 262 F CB 0.590 39.744 39.000 0.256 0.000 1.086 262 F HN 0.539 nan 8.300 nan 0.000 0.587 263 G N 2.038 110.943 108.800 0.175 0.000 3.180 263 G HA2 0.103 4.063 3.960 0.000 0.000 0.252 263 G HA3 0.103 4.063 3.960 0.000 0.000 0.252 263 G C 0.539 175.560 174.900 0.202 0.000 0.871 263 G CA -0.240 44.962 45.100 0.170 0.000 1.979 263 G HN 0.123 nan 8.290 nan 0.000 0.624 264 R N -0.277 120.364 120.500 0.234 0.000 2.700 264 R HA 0.479 4.819 4.340 0.000 0.000 0.253 264 R C 0.172 176.727 176.300 0.425 0.000 1.091 264 R CA -0.780 55.415 56.100 0.159 0.000 1.104 264 R CB 1.448 31.427 30.300 -0.534 0.000 1.202 264 R HN 0.158 nan 8.270 nan 0.000 0.532 265 K N 0.171 120.699 120.400 0.213 0.000 2.179 265 K HA 0.042 4.362 4.320 0.000 0.000 0.238 265 K C 1.025 177.809 176.600 0.307 0.000 1.033 265 K CA -0.611 55.733 56.287 0.096 0.000 0.926 265 K CB 0.549 33.016 32.500 -0.055 0.000 1.151 265 K HN 0.535 nan 8.250 nan 0.000 0.492 266 W N 1.496 122.859 121.300 0.104 0.000 2.305 266 W HA -0.316 4.344 4.660 -0.000 0.000 0.308 266 W C 0.928 177.569 176.519 0.204 0.000 1.226 266 W CA 2.287 59.743 57.345 0.184 0.000 1.253 266 W CB -0.097 29.428 29.460 0.109 0.000 1.146 266 W HN 0.731 nan 8.180 nan 0.000 0.507 267 D N -0.740 119.834 120.400 0.290 0.000 2.075 267 D HA -0.161 4.479 4.640 0.000 0.000 0.196 267 D C -0.740 175.621 176.300 0.102 0.000 0.985 267 D CA 2.405 56.515 54.000 0.185 0.000 0.834 267 D CB -1.314 39.591 40.800 0.175 0.000 0.987 267 D HN 0.007 nan 8.370 nan 0.000 0.452 268 P HA -0.170 nan 4.420 nan 0.000 0.216 268 P C 0.751 178.162 177.300 0.186 0.000 1.150 268 P CA 1.164 64.311 63.100 0.079 0.000 0.843 268 P CB -0.097 31.526 31.700 -0.128 0.000 0.787 269 Y N 0.077 120.437 120.300 0.099 0.000 2.352 269 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 269 Y C 2.539 178.348 175.900 -0.152 0.000 1.136 269 Y CA 1.365 59.476 58.100 0.019 0.000 1.227 269 Y CB -0.461 37.907 38.460 -0.152 0.000 0.991 269 Y HN -0.040 nan 8.280 nan 0.000 0.545 270 K N -0.409 119.928 120.400 -0.105 0.000 2.067 270 K HA -0.132 4.188 4.320 0.000 0.000 0.203 270 K C 1.779 178.339 176.600 -0.066 0.000 1.048 270 K CA 1.137 57.307 56.287 -0.194 0.000 0.954 270 K CB 0.053 32.474 32.500 -0.132 0.000 0.737 270 K HN 0.089 nan 8.250 nan 0.000 0.444 271 Q N 0.160 119.964 119.800 0.007 0.000 2.187 271 Q HA 0.134 4.474 4.340 0.000 0.000 0.199 271 Q C 0.581 176.578 176.000 -0.005 0.000 0.957 271 Q CA 1.155 56.958 55.803 0.000 0.000 0.857 271 Q CB 0.334 29.093 28.738 0.034 0.000 0.929 271 Q HN 0.540 nan 8.270 nan 0.000 0.453 272 G N 0.977 109.823 108.800 0.076 0.000 2.697 272 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 272 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 272 G C -0.822 174.133 174.900 0.092 0.000 1.179 272 G CA -0.434 44.674 45.100 0.015 0.000 0.765 272 G HN 0.222 nan 8.290 nan 0.000 0.649 273 F N -0.637 119.313 119.950 -0.001 0.000 2.741 273 F HA 0.939 5.466 4.527 -0.000 0.000 0.313 273 F C 0.706 176.494 175.800 -0.021 0.000 1.153 273 F CA -0.213 57.748 58.000 -0.065 0.000 0.931 273 F CB 1.093 39.980 39.000 -0.189 0.000 1.335 273 F HN 2.497 nan 8.300 nan 0.000 0.460 274 G N 1.316 110.249 108.800 0.222 0.000 2.582 274 G HA2 0.006 3.966 3.960 0.000 0.000 0.222 274 G HA3 0.006 3.966 3.960 0.000 0.000 0.222 274 G C -2.024 172.935 174.900 0.099 0.000 1.311 274 G CA -0.813 44.388 45.100 0.168 0.000 0.915 274 G HN 0.962 nan 8.290 nan 0.000 0.528 275 N N 0.264 119.032 118.700 0.113 0.000 2.417 275 N HA 0.429 5.169 4.740 0.000 0.000 0.274 275 N C 1.428 176.919 175.510 -0.033 0.000 0.987 275 N CA -0.095 52.973 53.050 0.031 0.000 0.912 275 N CB 1.928 40.444 38.487 0.048 0.000 1.177 275 N HN 0.404 nan 8.380 nan 0.000 0.490 276 V N 1.016 120.772 119.914 -0.264 0.000 2.307 276 V HA 0.001 4.121 4.120 0.000 0.000 0.245 276 V C 1.001 177.028 176.094 -0.112 0.000 1.045 276 V CA 1.674 63.632 62.300 -0.570 0.000 1.024 276 V CB -0.428 31.100 31.823 -0.492 0.000 0.651 276 V HN 0.823 nan 8.190 nan 0.000 0.449 277 A N -0.949 121.859 122.820 -0.020 0.000 2.601 277 A HA 0.701 5.021 4.320 0.000 0.000 0.291 277 A C -0.416 177.192 177.584 0.039 0.000 1.075 277 A CA 0.203 52.279 52.037 0.065 0.000 0.671 277 A CB 1.586 20.701 19.000 0.193 0.000 1.277 277 A HN 0.302 nan 8.150 nan 0.000 0.417 278 T N -1.434 113.146 114.554 0.042 0.000 2.903 278 T HA 0.590 4.940 4.350 0.000 0.000 0.299 278 T C -0.468 174.237 174.700 0.008 0.000 1.093 278 T CA -0.769 61.341 62.100 0.017 0.000 1.002 278 T CB 0.949 69.819 68.868 0.004 0.000 1.127 278 T HN 0.609 nan 8.240 nan 0.000 0.488 279 N N 2.008 120.693 118.700 -0.024 0.000 2.374 279 N HA 0.181 4.921 4.740 0.000 0.000 0.269 279 N C 0.034 175.492 175.510 -0.086 0.000 1.310 279 N CA 0.467 53.473 53.050 -0.073 0.000 0.877 279 N CB 0.302 38.745 38.487 -0.073 0.000 1.096 279 N HN 0.646 nan 8.380 nan 0.000 0.484 280 T N 1.398 115.866 114.554 -0.143 0.000 2.919 280 T HA 0.009 4.359 4.350 0.000 0.000 0.302 280 T C 1.015 175.643 174.700 -0.119 0.000 1.031 280 T CA -0.712 61.319 62.100 -0.116 0.000 1.127 280 T CB 0.703 69.482 68.868 -0.149 0.000 0.952 280 T HN 0.635 nan 8.240 nan 0.000 0.540 281 D N 3.269 123.627 120.400 -0.070 0.000 1.464 281 D HA -0.232 4.408 4.640 0.000 0.000 0.625 281 D C 1.147 177.403 176.300 -0.074 0.000 0.701 281 D CA 1.889 55.855 54.000 -0.057 0.000 1.722 281 D CB -1.145 39.634 40.800 -0.036 0.000 0.642 281 D HN 0.792 nan 8.370 nan 0.000 0.257 282 G N -0.263 108.493 108.800 -0.073 0.000 3.963 282 G HA2 0.492 4.452 3.960 0.000 0.000 0.315 282 G HA3 0.492 4.452 3.960 0.000 0.000 0.315 282 G C -0.515 174.318 174.900 -0.112 0.000 1.254 282 G CA -0.566 44.490 45.100 -0.074 0.000 1.395 282 G HN 0.240 nan 8.290 nan 0.000 0.538 283 K N 0.076 120.361 120.400 -0.190 0.000 2.480 283 K HA 0.386 4.706 4.320 0.000 0.000 0.258 283 K C 0.224 176.644 176.600 -0.301 0.000 0.990 283 K CA -0.940 55.163 56.287 -0.307 0.000 0.857 283 K CB 1.538 33.681 32.500 -0.595 0.000 1.384 283 K HN 0.198 nan 8.250 nan 0.000 0.446 284 N N 0.225 118.786 118.700 -0.232 0.000 2.321 284 N HA 0.125 4.865 4.740 0.000 0.000 0.242 284 N C -1.125 174.377 175.510 -0.015 0.000 1.141 284 N CA -0.325 52.672 53.050 -0.088 0.000 0.864 284 N CB -0.220 38.263 38.487 -0.008 0.000 1.100 284 N HN 0.482 nan 8.380 nan 0.000 0.510 285 Y N -3.485 116.799 120.300 -0.026 0.000 2.615 285 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 285 Y C -0.915 174.972 175.900 -0.022 0.000 1.089 285 Y CA -1.954 56.122 58.100 -0.041 0.000 1.049 285 Y CB 0.671 39.089 38.460 -0.070 0.000 1.296 285 Y HN -0.116 nan 8.280 nan 0.000 0.470 286 c N 2.702 121.403 118.600 0.170 0.000 2.145 286 c HA 0.447 5.017 4.570 0.000 0.000 0.374 286 c C 1.578 175.830 174.090 0.271 0.000 1.035 286 c CA 0.292 56.697 56.329 0.125 0.000 1.431 286 c CB -0.923 41.640 42.510 0.089 0.000 1.789 286 c HN 1.124 nan 8.230 nan 0.000 0.483 287 G N 2.230 111.203 108.800 0.287 0.000 2.777 287 G HA2 0.163 4.123 3.960 0.000 0.000 0.211 287 G HA3 0.163 4.123 3.960 0.000 0.000 0.211 287 G C 0.424 175.559 174.900 0.391 0.000 1.149 287 G CA 0.282 45.617 45.100 0.391 0.000 0.785 287 G HN 0.619 nan 8.290 nan 0.000 0.536 288 L N 1.942 123.308 121.223 0.237 0.000 2.322 288 L HA 0.387 4.727 4.340 0.000 0.000 0.281 288 L C -2.151 174.673 176.870 -0.078 0.000 1.014 288 L CA -2.315 52.569 54.840 0.074 0.000 0.815 288 L CB 2.657 44.732 42.059 0.027 0.000 1.247 288 L HN -0.094 nan 8.230 nan 0.000 0.421 289 P HA 0.159 nan 4.420 nan 0.000 0.274 289 P C -0.371 176.846 177.300 -0.138 0.000 1.231 289 P CA -0.123 62.642 63.100 -0.558 0.000 0.790 289 P CB 1.524 32.681 31.700 -0.905 0.000 0.951 290 G N 1.163 109.982 108.800 0.032 0.000 2.671 290 G HA2 0.272 4.232 3.960 0.000 0.000 0.275 290 G HA3 0.272 4.232 3.960 0.000 0.000 0.275 290 G C -0.741 174.260 174.900 0.168 0.000 1.368 290 G CA -0.632 44.515 45.100 0.078 0.000 1.044 290 G HN 0.461 nan 8.290 nan 0.000 0.543 291 E N 0.243 120.554 120.200 0.186 0.000 2.180 291 E HA 0.387 4.737 4.350 0.000 0.000 0.283 291 E C -1.194 175.647 176.600 0.402 0.000 1.061 291 E CA 0.118 56.682 56.400 0.273 0.000 0.861 291 E CB 0.868 30.744 29.700 0.293 0.000 1.056 291 E HN 0.467 nan 8.360 nan 0.000 0.407 292 Y N 0.544 120.981 120.300 0.228 0.000 2.705 292 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 292 Y C -1.767 174.192 175.900 0.098 0.000 1.221 292 Y CA -1.507 56.626 58.100 0.055 0.000 1.059 292 Y CB 1.211 39.660 38.460 -0.017 0.000 1.298 292 Y HN 0.515 nan 8.280 nan 0.000 0.459 293 W N 4.833 125.915 121.300 -0.364 0.000 2.554 293 W HA 0.360 5.020 4.660 0.000 0.000 0.324 293 W C -0.490 175.910 176.519 -0.198 0.000 1.018 293 W CA -0.990 56.086 57.345 -0.448 0.000 1.243 293 W CB 2.317 31.144 29.460 -1.056 0.000 1.345 293 W HN 0.886 nan 8.180 nan 0.000 0.441 294 L N 5.368 126.284 121.223 -0.513 0.000 2.141 294 L HA 0.242 4.582 4.340 0.000 0.000 0.209 294 L C 0.714 177.416 176.870 -0.279 0.000 1.094 294 L CA 2.493 57.230 54.840 -0.170 0.000 0.763 294 L CB -0.469 41.544 42.059 -0.076 0.000 0.908 294 L HN 0.616 nan 8.230 nan 0.000 0.437 295 G N -1.104 107.406 108.800 -0.482 0.000 2.873 295 G HA2 -0.158 3.802 3.960 0.000 0.000 0.507 295 G HA3 -0.158 3.802 3.960 0.000 0.000 0.507 295 G C -0.080 174.657 174.900 -0.271 0.000 1.440 295 G CA -0.051 44.922 45.100 -0.211 0.000 1.016 295 G HN 0.244 nan 8.290 nan 0.000 0.615 296 N N 0.673 119.209 118.700 -0.272 0.000 2.104 296 N HA -0.156 4.584 4.740 0.000 0.000 0.190 296 N C 1.532 176.804 175.510 -0.396 0.000 1.024 296 N CA 1.496 54.188 53.050 -0.597 0.000 0.853 296 N CB 0.027 37.501 38.487 -1.689 0.000 1.008 296 N HN 0.571 nan 8.380 nan 0.000 0.424 297 D N 0.898 121.159 120.400 -0.230 0.000 2.123 297 D HA -0.133 4.507 4.640 0.000 0.000 0.196 297 D C 1.690 177.966 176.300 -0.039 0.000 0.992 297 D CA 1.258 55.258 54.000 -0.001 0.000 0.833 297 D CB -0.081 40.743 40.800 0.040 0.000 0.954 297 D HN 0.264 nan 8.370 nan 0.000 0.455 298 K N -0.093 120.232 120.400 -0.124 0.000 2.103 298 K HA 0.048 4.368 4.320 0.000 0.000 0.204 298 K C 2.288 178.861 176.600 -0.046 0.000 1.052 298 K CA 0.321 56.538 56.287 -0.118 0.000 0.945 298 K CB 0.050 32.375 32.500 -0.292 0.000 0.722 298 K HN 0.135 nan 8.250 nan 0.000 0.443 299 I N 0.432 120.943 120.570 -0.098 0.000 2.226 299 I HA -0.310 3.860 4.170 0.000 0.000 0.245 299 I C 2.547 178.643 176.117 -0.035 0.000 1.100 299 I CA 0.942 62.210 61.300 -0.054 0.000 1.374 299 I CB -0.293 37.651 38.000 -0.093 0.000 1.057 299 I HN 0.156 nan 8.210 nan 0.000 0.413 300 S N 0.232 115.920 115.700 -0.019 0.000 2.353 300 S HA -0.294 4.176 4.470 0.000 0.000 0.222 300 S C 2.114 176.720 174.600 0.009 0.000 1.035 300 S CA 1.820 60.029 58.200 0.016 0.000 1.025 300 S CB -0.299 62.978 63.200 0.129 0.000 0.902 300 S HN 0.408 nan 8.310 nan 0.000 0.440 301 Q N 0.733 120.552 119.800 0.033 0.000 2.084 301 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 301 Q C 2.248 178.274 176.000 0.042 0.000 0.978 301 Q CA 1.594 57.423 55.803 0.043 0.000 0.844 301 Q CB -0.670 28.102 28.738 0.057 0.000 0.898 301 Q HN 0.647 nan 8.270 nan 0.000 0.426 302 L N 0.513 121.768 121.223 0.053 0.000 2.017 302 L HA -0.194 4.146 4.340 0.000 0.000 0.208 302 L C 2.631 179.519 176.870 0.030 0.000 1.073 302 L CA 2.008 56.884 54.840 0.060 0.000 0.745 302 L CB -0.856 41.259 42.059 0.094 0.000 0.894 302 L HN 0.353 nan 8.230 nan 0.000 0.432 303 T N -3.237 111.305 114.554 -0.020 0.000 2.995 303 T HA -0.124 4.226 4.350 0.000 0.000 0.269 303 T C 1.822 176.493 174.700 -0.049 0.000 1.091 303 T CA 0.574 62.632 62.100 -0.070 0.000 1.128 303 T CB -0.202 68.493 68.868 -0.288 0.000 0.891 303 T HN 0.270 nan 8.240 nan 0.000 0.492 304 R N -0.016 120.469 120.500 -0.026 0.000 2.317 304 R HA 0.372 4.712 4.340 0.000 0.000 0.208 304 R C 2.089 178.394 176.300 0.008 0.000 0.914 304 R CA 0.068 56.162 56.100 -0.009 0.000 1.060 304 R CB -0.180 30.119 30.300 -0.001 0.000 1.015 304 R HN 0.454 nan 8.270 nan 0.000 0.498 305 M N -0.287 119.321 119.600 0.015 0.000 2.296 305 M HA 0.043 4.523 4.480 0.000 0.000 0.265 305 M C 0.945 177.254 176.300 0.016 0.000 1.064 305 M CA 0.923 56.232 55.300 0.016 0.000 1.109 305 M CB 0.215 32.825 32.600 0.016 0.000 1.396 305 M HN 0.203 nan 8.290 nan 0.000 0.430 306 G N -0.310 108.505 108.800 0.025 0.000 2.328 306 G HA2 0.304 4.264 3.960 0.000 0.000 0.295 306 G HA3 0.304 4.264 3.960 0.000 0.000 0.295 306 G C -3.211 171.727 174.900 0.064 0.000 1.413 306 G CA -1.108 44.014 45.100 0.038 0.000 0.817 306 G HN -0.182 nan 8.290 nan 0.000 0.546 307 P HA 0.342 nan 4.420 nan 0.000 0.264 307 P C -0.394 177.013 177.300 0.177 0.000 1.193 307 P CA 0.457 63.639 63.100 0.137 0.000 0.763 307 P CB 0.832 32.668 31.700 0.226 0.000 0.810 308 T N 2.356 116.997 114.554 0.145 0.000 2.881 308 T HA 0.334 4.684 4.350 0.000 0.000 0.290 308 T C -0.191 174.634 174.700 0.209 0.000 1.000 308 T CA -0.795 61.422 62.100 0.194 0.000 0.978 308 T CB 1.336 70.314 68.868 0.183 0.000 0.997 308 T HN 0.381 nan 8.240 nan 0.000 0.443 309 E N 1.933 122.295 120.200 0.271 0.000 2.283 309 E HA 0.677 5.027 4.350 0.000 0.000 0.267 309 E C -0.994 175.840 176.600 0.390 0.000 1.045 309 E CA -1.098 55.486 56.400 0.306 0.000 0.884 309 E CB 1.179 31.150 29.700 0.451 0.000 1.106 309 E HN 0.236 nan 8.360 nan 0.000 0.408 310 L N 2.365 123.759 121.223 0.285 0.000 2.325 310 L HA 0.394 4.734 4.340 0.000 0.000 0.281 310 L C -1.647 175.185 176.870 -0.065 0.000 1.004 310 L CA -0.900 53.970 54.840 0.049 0.000 0.823 310 L CB 1.444 43.377 42.059 -0.211 0.000 1.236 310 L HN 0.620 nan 8.230 nan 0.000 0.415 311 L N 6.702 127.729 121.223 -0.326 0.000 2.319 311 L HA 0.622 4.962 4.340 0.000 0.000 0.281 311 L C -1.133 175.465 176.870 -0.454 0.000 1.005 311 L CA -0.071 54.373 54.840 -0.660 0.000 0.828 311 L CB 1.152 42.394 42.059 -1.361 0.000 1.227 311 L HN 0.531 nan 8.230 nan 0.000 0.415 312 I N 4.633 125.010 120.570 -0.322 0.000 2.321 312 I HA 0.414 4.584 4.170 0.000 0.000 0.291 312 I C -0.289 175.588 176.117 -0.400 0.000 0.998 312 I CA -0.411 60.711 61.300 -0.295 0.000 1.227 312 I CB 1.372 39.258 38.000 -0.190 0.000 1.368 312 I HN 0.625 nan 8.210 nan 0.000 0.466 313 E N 7.679 127.653 120.200 -0.376 0.000 2.256 313 E HA 0.772 5.122 4.350 0.000 0.000 0.267 313 E C -0.857 175.554 176.600 -0.314 0.000 0.892 313 E CA -0.875 55.306 56.400 -0.365 0.000 0.775 313 E CB 2.714 32.226 29.700 -0.313 0.000 1.207 313 E HN 0.530 nan 8.360 nan 0.000 0.420 314 M N -0.217 119.195 119.600 -0.313 0.000 2.603 314 M HA 0.588 5.068 4.480 0.000 0.000 0.275 314 M C -1.586 174.620 176.300 -0.156 0.000 1.226 314 M CA -0.871 54.309 55.300 -0.200 0.000 0.870 314 M CB 2.564 35.064 32.600 -0.167 0.000 1.716 314 M HN 0.465 nan 8.290 nan 0.000 0.482 315 E N 1.453 121.636 120.200 -0.027 0.000 2.331 315 E HA 0.387 4.737 4.350 0.000 0.000 0.275 315 E C -1.828 174.838 176.600 0.109 0.000 0.895 315 E CA -0.609 55.812 56.400 0.034 0.000 0.753 315 E CB 2.370 32.024 29.700 -0.077 0.000 1.216 315 E HN 0.796 nan 8.360 nan 0.000 0.434 316 D N 1.684 122.223 120.400 0.231 0.000 2.478 316 D HA 0.054 4.694 4.640 0.000 0.000 0.269 316 D C 0.392 176.726 176.300 0.056 0.000 1.232 316 D CA -0.348 53.790 54.000 0.230 0.000 1.059 316 D CB 0.231 41.108 40.800 0.129 0.000 1.104 316 D HN 0.576 nan 8.370 nan 0.000 0.566 317 W N -0.823 120.585 121.300 0.180 0.000 2.937 317 W HA 0.124 4.784 4.660 0.000 0.000 0.245 317 W C 1.969 178.520 176.519 0.052 0.000 1.306 317 W CA 0.133 57.504 57.345 0.043 0.000 1.470 317 W CB 0.066 29.500 29.460 -0.044 0.000 1.132 317 W HN 0.421 nan 8.180 nan 0.000 0.675 318 K N 0.032 120.564 120.400 0.221 0.000 2.358 318 K HA 0.235 4.555 4.320 0.000 0.000 0.197 318 K C 1.374 178.024 176.600 0.085 0.000 1.025 318 K CA 1.020 57.390 56.287 0.139 0.000 1.104 318 K CB 0.198 32.776 32.500 0.130 0.000 0.855 318 K HN 0.107 nan 8.250 nan 0.000 0.531 319 G N 1.168 110.002 108.800 0.058 0.000 2.232 319 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 319 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 319 G C -0.427 174.502 174.900 0.049 0.000 0.996 319 G CA 0.066 45.184 45.100 0.029 0.000 0.626 319 G HN 0.453 nan 8.290 nan 0.000 0.509 320 D N 1.673 122.137 120.400 0.106 0.000 2.423 320 D HA 0.500 5.140 4.640 0.000 0.000 0.238 320 D C 0.745 177.129 176.300 0.139 0.000 1.142 320 D CA 0.843 54.933 54.000 0.149 0.000 0.884 320 D CB 0.881 41.831 40.800 0.251 0.000 1.199 320 D HN 0.796 nan 8.370 nan 0.000 0.438 321 K N -0.920 119.461 120.400 -0.031 0.000 2.508 321 K HA 0.709 5.029 4.320 0.000 0.000 0.260 321 K C -1.084 175.245 176.600 -0.452 0.000 0.949 321 K CA -0.941 55.213 56.287 -0.221 0.000 0.834 321 K CB 1.962 34.367 32.500 -0.159 0.000 1.365 321 K HN 0.242 nan 8.250 nan 0.000 0.437 322 V N -2.239 117.276 119.914 -0.665 0.000 3.202 322 V HA 0.749 4.869 4.120 0.000 0.000 0.306 322 V C -1.652 174.109 176.094 -0.556 0.000 1.283 322 V CA -1.003 60.876 62.300 -0.701 0.000 1.065 322 V CB 1.875 33.023 31.823 -1.125 0.000 1.079 322 V HN 1.118 nan 8.190 nan 0.000 0.448 323 K N 0.994 121.116 120.400 -0.463 0.000 2.551 323 K HA 0.911 5.231 4.320 0.000 0.000 0.269 323 K C -1.389 175.017 176.600 -0.323 0.000 0.949 323 K CA -0.359 55.685 56.287 -0.405 0.000 0.849 323 K CB 2.334 34.636 32.500 -0.329 0.000 1.411 323 K HN 1.862 nan 8.250 nan 0.000 0.432 324 A N 2.265 124.910 122.820 -0.292 0.000 2.332 324 A HA 0.442 4.762 4.320 0.000 0.000 0.300 324 A C -1.624 175.847 177.584 -0.188 0.000 1.153 324 A CA -0.667 51.300 52.037 -0.117 0.000 0.764 324 A CB 0.822 19.934 19.000 0.186 0.000 1.174 324 A HN 0.703 nan 8.150 nan 0.000 0.467 325 H N 1.432 120.238 119.070 -0.440 0.000 2.472 325 H HA 0.608 5.164 4.556 0.000 0.000 0.338 325 H C -1.848 173.213 175.328 -0.446 0.000 1.133 325 H CA -0.429 55.434 56.048 -0.309 0.000 1.216 325 H CB 1.088 30.698 29.762 -0.255 0.000 1.497 325 H HN 0.590 nan 8.280 nan 0.000 0.500 326 Y N 1.646 122.109 120.300 0.272 0.000 2.326 326 Y HA 0.235 4.785 4.550 0.000 0.000 0.329 326 Y C 1.206 177.184 175.900 0.130 0.000 0.973 326 Y CA -0.469 57.736 58.100 0.174 0.000 1.162 326 Y CB 2.233 40.770 38.460 0.128 0.000 1.147 326 Y HN 0.844 nan 8.280 nan 0.000 0.456 327 G N 1.805 110.645 108.800 0.067 0.000 2.650 327 G HA2 0.243 4.203 3.960 0.000 0.000 0.214 327 G HA3 0.243 4.203 3.960 0.000 0.000 0.214 327 G C 0.491 175.199 174.900 -0.320 0.000 1.136 327 G CA 0.542 45.487 45.100 -0.259 0.000 0.789 327 G HN 0.797 nan 8.290 nan 0.000 0.536 328 G N -0.633 108.148 108.800 -0.031 0.000 2.643 328 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 328 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 328 G C -1.960 173.047 174.900 0.178 0.000 1.387 328 G CA -0.687 44.414 45.100 0.003 0.000 0.982 328 G HN 0.102 nan 8.290 nan 0.000 0.501 329 F N 1.868 121.804 119.950 -0.024 0.000 2.573 329 F HA 0.769 5.296 4.527 0.000 0.000 0.316 329 F C -0.742 175.028 175.800 -0.051 0.000 1.148 329 F CA -0.634 57.336 58.000 -0.050 0.000 0.940 329 F CB 2.342 41.334 39.000 -0.013 0.000 1.214 329 F HN 0.470 nan 8.300 nan 0.000 0.448 330 T N 5.097 119.390 114.554 -0.436 0.000 2.916 330 T HA 0.666 5.016 4.350 0.000 0.000 0.305 330 T C -1.679 172.697 174.700 -0.540 0.000 1.119 330 T CA -0.659 61.176 62.100 -0.443 0.000 1.008 330 T CB 2.086 70.842 68.868 -0.187 0.000 1.129 330 T HN 0.392 nan 8.240 nan 0.000 0.480 331 V N 3.592 123.257 119.914 -0.415 0.000 2.482 331 V HA 0.359 4.479 4.120 0.000 0.000 0.295 331 V C -0.266 175.826 176.094 -0.003 0.000 1.026 331 V CA -0.953 61.220 62.300 -0.212 0.000 0.856 331 V CB 1.825 33.538 31.823 -0.184 0.000 1.001 331 V HN 0.760 nan 8.190 nan 0.000 0.424 332 Q N 2.505 122.351 119.800 0.078 0.000 2.584 332 Q HA 0.187 4.527 4.340 0.000 0.000 0.218 332 Q C 0.459 176.571 176.000 0.188 0.000 1.079 332 Q CA 0.059 55.926 55.803 0.108 0.000 1.008 332 Q CB 0.647 29.454 28.738 0.115 0.000 1.267 332 Q HN 0.993 nan 8.270 nan 0.000 0.586 333 N N -1.360 117.409 118.700 0.115 0.000 2.328 333 N HA -0.011 4.729 4.740 0.000 0.000 0.277 333 N C 0.784 176.159 175.510 -0.224 0.000 1.286 333 N CA -0.441 52.654 53.050 0.075 0.000 0.949 333 N CB 0.621 39.145 38.487 0.063 0.000 1.136 333 N HN 0.601 nan 8.380 nan 0.000 0.550 334 E N -0.561 119.457 120.200 -0.303 0.000 2.051 334 E HA -0.251 4.099 4.350 0.000 0.000 0.192 334 E C 2.039 178.504 176.600 -0.225 0.000 0.991 334 E CA 1.164 57.252 56.400 -0.519 0.000 0.799 334 E CB -0.395 29.235 29.700 -0.117 0.000 0.748 334 E HN 0.675 nan 8.360 nan 0.000 0.449 335 A N 1.487 124.244 122.820 -0.104 0.000 1.940 335 A HA -0.223 4.097 4.320 0.000 0.000 0.221 335 A C 1.761 179.303 177.584 -0.070 0.000 1.190 335 A CA 1.813 53.808 52.037 -0.069 0.000 0.647 335 A CB -0.576 18.405 19.000 -0.032 0.000 0.821 335 A HN 0.313 nan 8.150 nan 0.000 0.457 336 N N -0.330 118.348 118.700 -0.037 0.000 2.313 336 N HA 0.072 4.812 4.740 0.000 0.000 0.207 336 N C -0.551 175.024 175.510 0.109 0.000 1.141 336 N CA 0.370 53.451 53.050 0.051 0.000 0.830 336 N CB 0.158 38.722 38.487 0.129 0.000 1.008 336 N HN 0.480 nan 8.380 nan 0.000 0.481 337 K N 0.153 120.536 120.400 -0.028 0.000 3.016 337 K HA -0.236 4.084 4.320 0.000 0.000 0.262 337 K C -0.852 175.967 176.600 0.365 0.000 1.043 337 K CA 0.307 56.674 56.287 0.134 0.000 0.761 337 K CB -1.897 30.661 32.500 0.097 0.000 1.230 337 K HN 0.247 nan 8.250 nan 0.000 0.485 338 Y N -2.158 118.373 120.300 0.386 0.000 3.589 338 Y HA -0.308 4.242 4.550 0.000 0.000 0.218 338 Y C 0.881 177.134 175.900 0.589 0.000 1.234 338 Y CA 1.294 59.628 58.100 0.391 0.000 1.576 338 Y CB -2.395 36.226 38.460 0.268 0.000 1.487 338 Y HN 0.547 nan 8.280 nan 0.000 0.616 339 Q N 0.752 120.890 119.800 0.564 0.000 2.386 339 Q HA 0.352 4.692 4.340 0.000 0.000 0.282 339 Q C 0.206 176.269 176.000 0.104 0.000 1.050 339 Q CA 0.052 56.094 55.803 0.398 0.000 0.918 339 Q CB 0.590 29.457 28.738 0.216 0.000 1.266 339 Q HN 0.586 nan 8.270 nan 0.000 0.423 340 I N 1.670 122.128 120.570 -0.186 0.000 2.607 340 I HA 0.386 4.556 4.170 0.000 0.000 0.305 340 I C -1.030 174.906 176.117 -0.302 0.000 0.995 340 I CA -0.398 60.608 61.300 -0.490 0.000 1.148 340 I CB 1.956 39.224 38.000 -1.220 0.000 1.323 340 I HN 0.519 nan 8.210 nan 0.000 0.461 341 S N 5.737 121.285 115.700 -0.254 0.000 2.733 341 S HA 0.609 5.079 4.470 0.000 0.000 0.294 341 S C -1.119 173.437 174.600 -0.074 0.000 1.149 341 S CA -0.555 57.558 58.200 -0.146 0.000 1.034 341 S CB 1.233 64.364 63.200 -0.114 0.000 1.015 341 S HN 0.478 nan 8.310 nan 0.000 0.486 342 V N 2.839 122.715 119.914 -0.063 0.000 2.823 342 V HA 0.878 4.998 4.120 0.000 0.000 0.312 342 V C -0.736 175.410 176.094 0.087 0.000 1.072 342 V CA -1.103 61.196 62.300 -0.002 0.000 0.937 342 V CB 1.701 33.366 31.823 -0.264 0.000 1.013 342 V HN 0.884 nan 8.190 nan 0.000 0.430 343 N N 0.785 119.597 118.700 0.187 0.000 3.204 343 N HA 0.554 5.294 4.740 0.000 0.000 0.285 343 N C -1.257 174.404 175.510 0.252 0.000 1.536 343 N CA -1.144 52.026 53.050 0.201 0.000 0.832 343 N CB 0.676 39.221 38.487 0.096 0.000 1.645 343 N HN 0.709 nan 8.380 nan 0.000 0.586 344 K N -1.132 119.367 120.400 0.164 0.000 3.619 344 K HA -0.270 4.050 4.320 0.000 0.000 0.275 344 K C -1.263 175.377 176.600 0.065 0.000 0.993 344 K CA 0.236 56.572 56.287 0.081 0.000 0.787 344 K CB -1.761 30.733 32.500 -0.009 0.000 1.431 344 K HN 0.586 nan 8.250 nan 0.000 0.451 345 Y N 2.177 122.463 120.300 -0.024 0.000 2.379 345 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 345 Y C 0.472 176.259 175.900 -0.187 0.000 1.238 345 Y CA 0.011 57.975 58.100 -0.227 0.000 1.405 345 Y CB 0.818 39.193 38.460 -0.142 0.000 1.310 345 Y HN 0.416 nan 8.280 nan 0.000 0.569 346 R N 3.392 123.043 120.500 -1.416 0.000 2.664 346 R HA 0.570 4.910 4.340 0.000 0.000 0.260 346 R C -1.179 174.458 176.300 -1.106 0.000 1.062 346 R CA 0.083 55.468 56.100 -1.191 0.000 0.902 346 R CB 0.976 30.961 30.300 -0.525 0.000 1.258 346 R HN 1.217 nan 8.270 nan 0.000 0.465 347 G N 0.649 109.013 108.800 -0.725 0.000 2.288 347 G HA2 -0.013 3.947 3.960 0.000 0.000 0.227 347 G HA3 -0.013 3.947 3.960 0.000 0.000 0.227 347 G C -0.070 174.723 174.900 -0.178 0.000 1.339 347 G CA 0.128 45.011 45.100 -0.363 0.000 1.057 347 G HN 0.807 nan 8.290 nan 0.000 0.470 348 T N -1.252 113.208 114.554 -0.156 0.000 2.975 348 T HA 0.694 5.044 4.350 0.000 0.000 0.261 348 T C 1.125 175.731 174.700 -0.158 0.000 0.984 348 T CA 1.570 63.590 62.100 -0.135 0.000 0.911 348 T CB 0.499 69.243 68.868 -0.207 0.000 1.127 348 T HN 1.846 nan 8.240 nan 0.000 0.514 349 A N 1.168 123.882 122.820 -0.176 0.000 2.296 349 A HA 0.786 5.106 4.320 0.000 0.000 0.264 349 A C 0.930 178.670 177.584 0.259 0.000 1.097 349 A CA -0.079 51.861 52.037 -0.162 0.000 0.811 349 A CB -0.187 18.561 19.000 -0.421 0.000 1.072 349 A HN 0.492 nan 8.150 nan 0.000 0.495 350 G N -1.126 107.957 108.800 0.473 0.000 2.531 350 G HA2 0.332 4.292 3.960 0.000 0.000 0.281 350 G HA3 0.332 4.292 3.960 0.000 0.000 0.281 350 G C 0.126 175.149 174.900 0.205 0.000 1.382 350 G CA -0.516 44.770 45.100 0.310 0.000 1.045 350 G HN 0.838 nan 8.290 nan 0.000 0.533 351 N N 0.385 118.889 118.700 -0.326 0.000 3.178 351 N HA 0.281 5.021 4.740 0.000 0.000 0.300 351 N C 1.615 177.065 175.510 -0.099 0.000 1.242 351 N CA 0.112 52.813 53.050 -0.582 0.000 1.192 351 N CB 0.077 37.967 38.487 -0.995 0.000 1.463 351 N HN 0.450 nan 8.380 nan 0.000 0.539 352 A N 2.094 124.931 122.820 0.028 0.000 1.902 352 A HA -0.139 4.181 4.320 0.000 0.000 0.217 352 A C 1.986 179.553 177.584 -0.028 0.000 1.181 352 A CA 0.958 52.881 52.037 -0.191 0.000 0.623 352 A CB -0.298 18.141 19.000 -0.935 0.000 0.818 352 A HN 0.589 nan 8.150 nan 0.000 0.443 353 L N -1.758 119.512 121.223 0.078 0.000 2.093 353 L HA -0.128 4.212 4.340 0.000 0.000 0.208 353 L C 2.764 179.668 176.870 0.055 0.000 1.085 353 L CA 1.418 56.318 54.840 0.099 0.000 0.755 353 L CB -0.469 41.520 42.059 -0.115 0.000 0.904 353 L HN 0.423 nan 8.230 nan 0.000 0.435 354 M N -1.025 118.611 119.600 0.059 0.000 2.447 354 M HA -0.045 4.435 4.480 0.000 0.000 0.266 354 M C 0.842 177.139 176.300 -0.005 0.000 1.120 354 M CA 1.122 56.445 55.300 0.039 0.000 1.166 354 M CB 0.120 32.783 32.600 0.105 0.000 1.349 354 M HN 0.075 nan 8.290 nan 0.000 0.463 355 D N -0.095 120.289 120.400 -0.026 0.000 2.398 355 D HA 0.281 4.921 4.640 0.000 0.000 0.210 355 D C 0.801 177.068 176.300 -0.054 0.000 1.094 355 D CA 0.582 54.557 54.000 -0.042 0.000 0.839 355 D CB 0.468 41.237 40.800 -0.052 0.000 0.963 355 D HN 0.364 nan 8.370 nan 0.000 0.506 356 G N 1.051 109.812 108.800 -0.065 0.000 2.796 356 G HA2 -0.026 3.934 3.960 0.000 0.000 0.226 356 G HA3 -0.026 3.934 3.960 0.000 0.000 0.226 356 G C 0.151 175.007 174.900 -0.073 0.000 1.381 356 G CA -0.509 44.538 45.100 -0.088 0.000 0.867 356 G HN 0.484 nan 8.290 nan 0.000 0.552 357 A N -0.275 122.499 122.820 -0.076 0.000 2.477 357 A HA 0.631 4.951 4.320 0.000 0.000 0.246 357 A C 1.701 179.263 177.584 -0.037 0.000 1.078 357 A CA 1.208 53.209 52.037 -0.060 0.000 0.770 357 A CB 0.374 19.333 19.000 -0.069 0.000 1.011 357 A HN 2.353 nan 8.150 nan 0.000 0.494 358 S N 1.336 117.029 115.700 -0.012 0.000 2.496 358 S HA -0.092 4.378 4.470 0.000 0.000 0.224 358 S C 1.085 175.686 174.600 0.001 0.000 0.996 358 S CA 0.838 59.039 58.200 0.002 0.000 0.927 358 S CB -0.163 63.055 63.200 0.029 0.000 0.774 358 S HN 0.714 nan 8.310 nan 0.000 0.524 359 Q N 1.027 120.825 119.800 -0.004 0.000 2.436 359 Q HA 0.390 4.730 4.340 0.000 0.000 0.209 359 Q C 0.169 176.160 176.000 -0.016 0.000 0.965 359 Q CA 0.480 56.281 55.803 -0.004 0.000 0.910 359 Q CB -0.452 28.283 28.738 -0.005 0.000 0.980 359 Q HN 0.595 nan 8.270 nan 0.000 0.491 360 L N -0.627 120.579 121.223 -0.027 0.000 2.322 360 L HA 0.560 4.900 4.340 0.000 0.000 0.269 360 L C -0.451 176.400 176.870 -0.031 0.000 1.012 360 L CA -1.063 53.756 54.840 -0.035 0.000 0.815 360 L CB 1.165 43.191 42.059 -0.055 0.000 1.295 360 L HN -0.006 nan 8.230 nan 0.000 0.438 361 M N 0.156 119.738 119.600 -0.030 0.000 2.578 361 M HA 0.618 5.098 4.480 0.000 0.000 0.321 361 M C 0.719 177.001 176.300 -0.030 0.000 1.182 361 M CA 0.318 55.603 55.300 -0.025 0.000 0.965 361 M CB 1.719 34.307 32.600 -0.020 0.000 1.694 361 M HN 0.763 nan 8.290 nan 0.000 0.461 362 G N 1.556 110.341 108.800 -0.025 0.000 2.685 362 G HA2 -0.306 3.654 3.960 0.000 0.000 0.329 362 G HA3 -0.306 3.654 3.960 0.000 0.000 0.329 362 G C 0.680 175.561 174.900 -0.032 0.000 1.271 362 G CA 0.775 45.860 45.100 -0.024 0.000 1.003 362 G HN 0.869 nan 8.290 nan 0.000 0.549 363 E N 1.838 122.019 120.200 -0.032 0.000 2.481 363 E HA 0.005 4.355 4.350 0.000 0.000 0.195 363 E C 1.769 178.337 176.600 -0.054 0.000 1.047 363 E CA 1.061 57.438 56.400 -0.038 0.000 0.867 363 E CB -0.270 29.413 29.700 -0.029 0.000 0.858 363 E HN 0.562 nan 8.360 nan 0.000 0.513 364 N N 1.943 120.608 118.700 -0.058 0.000 2.173 364 N HA -0.135 4.605 4.740 0.000 0.000 0.184 364 N C 1.958 177.416 175.510 -0.087 0.000 1.025 364 N CA 1.391 54.394 53.050 -0.078 0.000 0.852 364 N CB -0.405 38.037 38.487 -0.075 0.000 0.998 364 N HN 0.241 nan 8.380 nan 0.000 0.427 365 R N 1.184 121.643 120.500 -0.069 0.000 2.094 365 R HA -0.130 4.210 4.340 0.000 0.000 0.239 365 R C 2.250 178.502 176.300 -0.080 0.000 1.137 365 R CA 2.348 58.406 56.100 -0.070 0.000 0.943 365 R CB -1.117 29.153 30.300 -0.050 0.000 0.850 365 R HN 0.279 nan 8.270 nan 0.000 0.433 366 T N -0.467 114.046 114.554 -0.067 0.000 2.962 366 T HA -0.142 4.208 4.350 0.000 0.000 0.270 366 T C 1.657 176.304 174.700 -0.089 0.000 1.088 366 T CA 1.370 63.428 62.100 -0.069 0.000 1.127 366 T CB -0.370 68.469 68.868 -0.049 0.000 0.883 366 T HN 0.561 nan 8.240 nan 0.000 0.493 367 M N 0.965 120.505 119.600 -0.100 0.000 2.618 367 M HA 0.230 4.710 4.480 0.000 0.000 0.240 367 M C 1.533 177.737 176.300 -0.161 0.000 1.123 367 M CA 0.970 56.200 55.300 -0.117 0.000 1.060 367 M CB -0.528 31.999 32.600 -0.122 0.000 1.535 367 M HN 0.254 nan 8.290 nan 0.000 0.507 368 T N -1.791 112.655 114.554 -0.180 0.000 3.134 368 T HA 0.432 4.782 4.350 0.000 0.000 0.260 368 T C 0.443 174.923 174.700 -0.366 0.000 1.027 368 T CA -0.448 61.510 62.100 -0.237 0.000 0.913 368 T CB -0.264 68.497 68.868 -0.178 0.000 1.046 368 T HN 0.360 nan 8.240 nan 0.000 0.553 369 I N 1.897 122.295 120.570 -0.287 0.000 2.638 369 I HA 0.221 4.391 4.170 0.000 0.000 0.286 369 I C 1.462 177.346 176.117 -0.388 0.000 1.088 369 I CA -0.646 60.499 61.300 -0.259 0.000 1.397 369 I CB 0.865 38.787 38.000 -0.130 0.000 1.414 369 I HN 0.249 nan 8.210 nan 0.000 0.566 370 H N 2.555 121.613 119.070 -0.020 0.000 2.615 370 H HA 0.093 4.649 4.556 0.000 0.000 0.275 370 H C 0.506 175.766 175.328 -0.113 0.000 0.981 370 H CA -0.027 56.000 56.048 -0.035 0.000 1.252 370 H CB 0.097 29.847 29.762 -0.019 0.000 1.447 370 H HN 0.504 nan 8.280 nan 0.000 0.498 371 N N 0.968 119.656 118.700 -0.021 0.000 2.292 371 N HA -0.054 4.686 4.740 0.000 0.000 0.258 371 N C 1.331 176.776 175.510 -0.110 0.000 1.261 371 N CA 1.557 54.553 53.050 -0.089 0.000 0.845 371 N CB 0.262 38.713 38.487 -0.060 0.000 1.064 371 N HN 0.614 nan 8.380 nan 0.000 0.471 372 G N 2.297 111.007 108.800 -0.150 0.000 2.205 372 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 372 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 372 G C 0.197 174.947 174.900 -0.251 0.000 0.980 372 G CA 0.474 45.467 45.100 -0.179 0.000 0.632 372 G HN 0.540 nan 8.290 nan 0.000 0.533 373 M N 0.203 119.713 119.600 -0.151 0.000 2.247 373 M HA 0.636 5.116 4.480 0.000 0.000 0.326 373 M C 0.688 176.999 176.300 0.020 0.000 1.134 373 M CA -1.067 54.173 55.300 -0.100 0.000 1.136 373 M CB -0.088 32.566 32.600 0.089 0.000 1.454 373 M HN 0.017 nan 8.290 nan 0.000 0.467 374 F N 0.211 120.342 119.950 0.301 0.000 2.370 374 F HA 0.355 4.882 4.527 0.000 0.000 0.319 374 F C 0.247 176.297 175.800 0.418 0.000 1.129 374 F CA -0.515 57.723 58.000 0.397 0.000 1.109 374 F CB 0.179 39.352 39.000 0.288 0.000 1.262 374 F HN 0.292 nan 8.300 nan 0.000 0.534 375 F N 0.982 121.230 119.950 0.496 0.000 2.456 375 F HA 0.332 4.859 4.527 0.000 0.000 0.358 375 F C 0.328 176.277 175.800 0.248 0.000 1.095 375 F CA 0.242 58.254 58.000 0.020 0.000 1.216 375 F CB 0.401 39.354 39.000 -0.079 0.000 1.125 375 F HN 0.265 nan 8.300 nan 0.000 0.549 376 S N 2.438 117.983 115.700 -0.258 0.000 2.578 376 S HA 0.735 5.205 4.470 0.000 0.000 0.301 376 S C -0.471 174.130 174.600 0.001 0.000 1.091 376 S CA -0.637 57.620 58.200 0.095 0.000 1.032 376 S CB 1.756 65.109 63.200 0.254 0.000 1.064 376 S HN 0.747 nan 8.310 nan 0.000 0.508 377 T N -0.737 113.960 114.554 0.238 0.000 2.883 377 T HA 0.420 4.770 4.350 0.000 0.000 0.296 377 T C 0.589 175.402 174.700 0.188 0.000 1.117 377 T CA -0.813 61.404 62.100 0.194 0.000 1.006 377 T CB 0.558 69.587 68.868 0.269 0.000 1.191 377 T HN 0.630 nan 8.240 nan 0.000 0.508 378 Y N 0.839 121.223 120.300 0.140 0.000 2.403 378 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 378 Y C 1.446 177.399 175.900 0.088 0.000 1.143 378 Y CA 1.423 59.578 58.100 0.093 0.000 1.257 378 Y CB -0.697 37.809 38.460 0.076 0.000 0.984 378 Y HN 0.641 nan 8.280 nan 0.000 0.550 379 D N 0.149 120.295 120.400 -0.423 0.000 2.325 379 D HA 0.075 4.715 4.640 0.000 0.000 0.225 379 D C 0.042 176.286 176.300 -0.094 0.000 1.096 379 D CA 0.010 53.861 54.000 -0.249 0.000 0.844 379 D CB -0.085 40.523 40.800 -0.321 0.000 0.925 379 D HN 0.312 nan 8.370 nan 0.000 0.513 380 R N 0.904 121.398 120.500 -0.011 0.000 2.985 380 R HA 0.141 4.481 4.340 0.000 0.000 0.259 380 R C -1.733 174.590 176.300 0.039 0.000 1.815 380 R CA -0.460 55.621 56.100 -0.032 0.000 1.278 380 R CB 0.063 30.326 30.300 -0.062 0.000 1.403 380 R HN -0.232 nan 8.270 nan 0.000 0.534 381 D N 1.489 121.897 120.400 0.012 0.000 2.363 381 D HA 0.085 4.725 4.640 0.000 0.000 0.263 381 D C -0.296 176.040 176.300 0.059 0.000 1.258 381 D CA 0.589 54.618 54.000 0.048 0.000 0.907 381 D CB 0.728 41.535 40.800 0.011 0.000 1.107 381 D HN 0.434 nan 8.370 nan 0.000 0.495 382 N N 2.619 121.406 118.700 0.146 0.000 2.184 382 N HA 0.024 4.764 4.740 0.000 0.000 0.234 382 N C -0.490 175.198 175.510 0.296 0.000 1.282 382 N CA -0.350 52.812 53.050 0.187 0.000 0.877 382 N CB 0.435 39.066 38.487 0.241 0.000 1.184 382 N HN 0.522 nan 8.380 nan 0.000 0.510 383 D N -0.711 119.841 120.400 0.254 0.000 2.393 383 D HA 0.141 4.781 4.640 0.000 0.000 0.246 383 D C 1.225 177.691 176.300 0.275 0.000 1.275 383 D CA -0.260 53.918 54.000 0.296 0.000 0.979 383 D CB 0.306 41.292 40.800 0.310 0.000 1.101 383 D HN -0.022 nan 8.370 nan 0.000 0.505 384 G N -1.515 107.442 108.800 0.261 0.000 3.702 384 G HA2 0.124 4.084 3.960 0.000 0.000 0.288 384 G HA3 0.124 4.084 3.960 0.000 0.000 0.288 384 G C -1.016 174.044 174.900 0.268 0.000 1.193 384 G CA -0.665 44.562 45.100 0.212 0.000 0.952 384 G HN 0.383 nan 8.290 nan 0.000 0.544 385 W N 1.761 123.094 121.300 0.055 0.000 2.394 385 W HA 0.612 5.272 4.660 0.000 0.000 0.312 385 W C -0.870 175.665 176.519 0.026 0.000 0.981 385 W CA -2.349 55.013 57.345 0.028 0.000 1.519 385 W CB 0.122 29.590 29.460 0.014 0.000 1.304 385 W HN -0.163 nan 8.180 nan 0.000 0.412 386 L N 5.911 127.263 121.223 0.216 0.000 2.433 386 L HA 0.367 4.707 4.340 0.000 0.000 0.275 386 L C 0.846 177.676 176.870 -0.067 0.000 1.128 386 L CA 0.828 55.701 54.840 0.055 0.000 0.875 386 L CB 0.416 42.520 42.059 0.073 0.000 1.171 386 L HN 0.274 nan 8.230 nan 0.000 0.463 387 T N 0.131 114.570 114.554 -0.193 0.000 2.830 387 T HA 0.266 4.616 4.350 0.000 0.000 0.322 387 T C 0.364 174.926 174.700 -0.230 0.000 1.501 387 T CA 0.049 61.974 62.100 -0.292 0.000 1.036 387 T CB 1.606 70.078 68.868 -0.659 0.000 1.379 387 T HN 0.536 nan 8.240 nan 0.000 0.493 388 S N 1.015 116.605 115.700 -0.185 0.000 2.526 388 S HA 0.219 4.689 4.470 0.000 0.000 0.220 388 S C 0.245 174.763 174.600 -0.138 0.000 1.017 388 S CA 0.064 58.184 58.200 -0.133 0.000 0.930 388 S CB 0.148 63.298 63.200 -0.084 0.000 0.856 388 S HN 0.639 nan 8.310 nan 0.000 0.497 389 D N 4.042 124.339 120.400 -0.171 0.000 2.338 389 D HA 0.249 4.889 4.640 0.000 0.000 0.255 389 D C -1.093 175.105 176.300 -0.168 0.000 1.237 389 D CA -2.162 51.752 54.000 -0.143 0.000 0.883 389 D CB 1.601 42.321 40.800 -0.134 0.000 1.087 389 D HN 0.119 nan 8.370 nan 0.000 0.485 390 P HA -0.197 nan 4.420 nan 0.000 0.217 390 P C 0.966 178.217 177.300 -0.082 0.000 1.148 390 P CA 0.984 64.030 63.100 -0.090 0.000 0.828 390 P CB 0.310 31.981 31.700 -0.049 0.000 0.783 391 R N 0.438 120.895 120.500 -0.070 0.000 2.115 391 R HA -0.001 4.339 4.340 0.000 0.000 0.230 391 R C 1.335 177.573 176.300 -0.103 0.000 1.111 391 R CA 0.746 56.815 56.100 -0.051 0.000 0.976 391 R CB -0.514 29.780 30.300 -0.010 0.000 0.870 391 R HN 0.275 nan 8.270 nan 0.000 0.445 392 K N 2.523 122.805 120.400 -0.197 0.000 2.480 392 K HA 0.072 4.392 4.320 0.000 0.000 0.241 392 K C -0.334 175.940 176.600 -0.544 0.000 1.261 392 K CA 0.184 56.235 56.287 -0.393 0.000 1.193 392 K CB 0.245 32.434 32.500 -0.518 0.000 1.598 392 K HN 0.234 nan 8.250 nan 0.000 0.278 393 Q N -0.242 119.450 119.800 -0.180 0.000 2.377 393 Q HA 0.218 4.558 4.340 0.000 0.000 0.271 393 Q C 0.438 176.509 176.000 0.120 0.000 1.077 393 Q CA -0.828 54.960 55.803 -0.026 0.000 0.820 393 Q CB 1.789 30.512 28.738 -0.026 0.000 1.347 393 Q HN 0.307 nan 8.270 nan 0.000 0.444 394 c N 0.299 118.973 118.600 0.124 0.000 2.446 394 c HA -0.126 4.444 4.570 0.000 0.000 0.277 394 c C 2.773 176.535 174.090 -0.546 0.000 1.275 394 c CA 1.655 57.877 56.329 -0.177 0.000 1.727 394 c CB -0.515 41.807 42.510 -0.313 0.000 2.010 394 c HN 1.006 nan 8.230 nan 0.000 0.486 395 S N 0.212 115.664 115.700 -0.414 0.000 2.446 395 S HA -0.039 4.431 4.470 0.000 0.000 0.225 395 S C 1.748 176.353 174.600 0.008 0.000 1.016 395 S CA 0.937 59.038 58.200 -0.166 0.000 0.943 395 S CB -0.320 62.985 63.200 0.176 0.000 0.786 395 S HN 0.637 nan 8.310 nan 0.000 0.508 396 K N 0.802 121.198 120.400 -0.006 0.000 2.097 396 K HA -0.012 4.308 4.320 0.000 0.000 0.205 396 K C 2.073 178.536 176.600 -0.228 0.000 1.050 396 K CA 1.564 57.822 56.287 -0.048 0.000 0.938 396 K CB -0.097 32.363 32.500 -0.067 0.000 0.718 396 K HN 0.627 nan 8.250 nan 0.000 0.442 397 E N 0.443 120.516 120.200 -0.211 0.000 2.190 397 E HA -0.065 4.285 4.350 0.000 0.000 0.191 397 E C 0.654 177.268 176.600 0.023 0.000 0.978 397 E CA 0.621 56.887 56.400 -0.222 0.000 0.839 397 E CB 0.214 29.872 29.700 -0.069 0.000 0.787 397 E HN 0.227 nan 8.360 nan 0.000 0.473 398 D N -0.445 119.952 120.400 -0.004 0.000 2.368 398 D HA 0.112 4.752 4.640 0.000 0.000 0.218 398 D C 1.057 177.445 176.300 0.147 0.000 1.112 398 D CA 0.499 54.568 54.000 0.115 0.000 0.834 398 D CB 0.993 41.894 40.800 0.168 0.000 0.953 398 D HN 0.270 nan 8.370 nan 0.000 0.505 399 G N 0.384 109.262 108.800 0.130 0.000 2.189 399 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 399 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 399 G C 0.726 175.753 174.900 0.212 0.000 0.975 399 G CA 0.347 45.537 45.100 0.151 0.000 0.644 399 G HN 0.654 nan 8.290 nan 0.000 0.537 400 G N -1.145 107.824 108.800 0.281 0.000 3.042 400 G HA2 0.779 4.739 3.960 0.000 0.000 0.278 400 G HA3 0.779 4.739 3.960 0.000 0.000 0.278 400 G C 0.173 175.158 174.900 0.142 0.000 1.371 400 G CA 0.015 45.275 45.100 0.267 0.000 1.009 400 G HN 1.226 nan 8.290 nan 0.000 0.523 401 G N -1.101 107.521 108.800 -0.298 0.000 2.338 401 G HA2 0.523 4.483 3.960 0.000 0.000 0.298 401 G HA3 0.523 4.483 3.960 0.000 0.000 0.298 401 G C -0.915 173.335 174.900 -1.084 0.000 1.140 401 G CA -0.430 44.121 45.100 -0.915 0.000 0.860 401 G HN 0.547 nan 8.290 nan 0.000 0.470 402 W N 2.624 122.844 121.300 -1.800 0.000 2.923 402 W HA 0.348 5.008 4.660 0.000 0.000 0.373 402 W C -1.143 174.421 176.519 -1.592 0.000 1.205 402 W CA -1.312 55.009 57.345 -1.707 0.000 1.180 402 W CB 1.307 29.841 29.460 -1.544 0.000 1.477 402 W HN 0.419 nan 8.180 nan 0.000 0.581 403 W N 4.139 124.569 121.300 -1.449 0.000 1.518 403 W HA 0.164 4.824 4.660 -0.000 0.000 0.426 403 W C -0.875 175.470 176.519 -0.289 0.000 0.675 403 W CA -0.352 56.534 57.345 -0.764 0.000 1.936 403 W CB -1.027 28.039 29.460 -0.657 0.000 1.749 403 W HN 0.063 nan 8.180 nan 0.000 0.247 404 Y N 1.425 121.835 120.300 0.184 0.000 2.379 404 Y HA -0.060 4.490 4.550 0.000 0.000 0.337 404 Y C 1.449 177.476 175.900 0.212 0.000 1.238 404 Y CA 0.767 59.074 58.100 0.345 0.000 1.405 404 Y CB 0.497 39.111 38.460 0.257 0.000 1.310 404 Y HN 0.169 nan 8.280 nan 0.000 0.569 405 N N 1.585 120.478 118.700 0.322 0.000 2.830 405 N HA 0.103 4.843 4.740 0.000 0.000 0.232 405 N C -0.199 175.374 175.510 0.105 0.000 1.062 405 N CA 0.403 53.528 53.050 0.124 0.000 1.204 405 N CB 0.461 38.912 38.487 -0.060 0.000 1.589 405 N HN 0.708 nan 8.380 nan 0.000 0.604 406 R N 0.196 120.681 120.500 -0.025 0.000 2.606 406 R HA 0.308 4.648 4.340 0.000 0.000 0.202 406 R C -0.776 175.327 176.300 -0.328 0.000 1.371 406 R CA -0.191 55.781 56.100 -0.215 0.000 1.355 406 R CB -0.720 29.462 30.300 -0.197 0.000 1.477 406 R HN 0.314 nan 8.270 nan 0.000 0.775 407 c N -0.130 118.319 118.600 -0.252 0.000 2.553 407 c HA 0.381 4.951 4.570 0.000 0.000 0.447 407 c C 0.366 174.623 174.090 0.278 0.000 1.351 407 c CA 0.282 56.602 56.329 -0.015 0.000 2.354 407 c CB 0.220 42.684 42.510 -0.076 0.000 2.905 407 c HN 0.784 nan 8.230 nan 0.000 0.554 408 H N -2.135 117.030 119.070 0.158 0.000 3.014 408 H HA 0.551 5.107 4.556 0.000 0.000 0.337 408 H C -0.404 175.006 175.328 0.136 0.000 1.320 408 H CA 0.175 56.403 56.048 0.301 0.000 1.128 408 H CB 1.382 31.451 29.762 0.512 0.000 1.862 408 H HN -0.079 nan 8.280 nan 0.000 0.536 409 A N 0.752 123.892 122.820 0.533 0.000 2.312 409 A HA 0.637 4.957 4.320 0.000 0.000 0.215 409 A C 0.404 178.054 177.584 0.109 0.000 1.256 409 A CA 0.549 52.698 52.037 0.186 0.000 0.966 409 A CB 0.306 19.288 19.000 -0.030 0.000 1.053 409 A HN 0.933 nan 8.150 nan 0.000 0.510 410 A N 0.126 123.041 122.820 0.157 0.000 2.393 410 A HA 0.670 4.990 4.320 0.000 0.000 0.306 410 A C -0.890 176.341 177.584 -0.589 0.000 1.050 410 A CA -0.523 51.305 52.037 -0.349 0.000 0.724 410 A CB 0.760 19.328 19.000 -0.720 0.000 1.248 410 A HN 0.127 nan 8.150 nan 0.000 0.424 411 N N 2.380 120.684 118.700 -0.661 0.000 2.752 411 N HA 0.374 5.114 4.740 0.000 0.000 0.260 411 N C -2.403 172.686 175.510 -0.702 0.000 1.562 411 N CA -1.726 50.745 53.050 -0.966 0.000 0.788 411 N CB 1.402 39.262 38.487 -1.045 0.000 1.192 411 N HN 0.202 nan 8.380 nan 0.000 0.503 412 P HA 0.004 nan 4.420 nan 0.000 0.222 412 P C 0.251 177.298 177.300 -0.421 0.000 1.147 412 P CA 0.981 63.808 63.100 -0.454 0.000 0.790 412 P CB 0.342 31.833 31.700 -0.348 0.000 0.780 413 N N -0.977 117.427 118.700 -0.493 0.000 2.268 413 N HA 0.117 4.857 4.740 0.000 0.000 0.204 413 N C 1.128 176.578 175.510 -0.100 0.000 1.124 413 N CA 0.107 53.017 53.050 -0.233 0.000 0.838 413 N CB -0.271 38.188 38.487 -0.046 0.000 0.994 413 N HN 0.056 nan 8.380 nan 0.000 0.489 414 G N -0.071 108.623 108.800 -0.176 0.000 2.486 414 G HA2 0.151 4.111 3.960 0.000 0.000 0.272 414 G HA3 0.151 4.111 3.960 0.000 0.000 0.272 414 G C 0.067 174.953 174.900 -0.024 0.000 1.426 414 G CA -0.468 44.592 45.100 -0.067 0.000 1.058 414 G HN 0.112 nan 8.290 nan 0.000 0.531 415 R N -1.006 119.474 120.500 -0.034 0.000 2.349 415 R HA 0.152 4.492 4.340 0.000 0.000 0.299 415 R C -1.293 174.927 176.300 -0.133 0.000 1.027 415 R CA -0.557 55.487 56.100 -0.094 0.000 0.958 415 R CB 1.391 31.547 30.300 -0.241 0.000 1.047 415 R HN 0.494 nan 8.270 nan 0.000 0.468 416 Y N 3.081 123.280 120.300 -0.167 0.000 2.613 416 Y HA 0.065 4.615 4.550 0.000 0.000 0.354 416 Y C -0.557 175.246 175.900 -0.162 0.000 1.063 416 Y CA -0.151 57.903 58.100 -0.077 0.000 1.384 416 Y CB -0.124 38.367 38.460 0.052 0.000 1.199 416 Y HN 0.394 nan 8.280 nan 0.000 0.517 417 Y N 4.477 124.638 120.300 -0.232 0.000 2.496 417 Y HA -0.065 4.485 4.550 0.000 0.000 0.334 417 Y C 0.484 176.214 175.900 -0.283 0.000 1.080 417 Y CA -0.411 57.559 58.100 -0.216 0.000 1.355 417 Y CB 0.262 38.515 38.460 -0.346 0.000 1.193 417 Y HN 0.582 nan 8.280 nan 0.000 0.523 418 W N 4.158 125.391 121.300 -0.111 0.000 2.210 418 W HA 0.278 4.938 4.660 -0.000 0.000 0.330 418 W C 0.866 176.903 176.519 -0.804 0.000 1.334 418 W CA 1.146 58.325 57.345 -0.276 0.000 1.227 418 W CB 0.771 30.193 29.460 -0.064 0.000 1.178 418 W HN 0.866 nan 8.180 nan 0.000 0.560 419 G N 3.061 110.321 108.800 -2.565 0.000 2.212 419 G HA2 -0.214 3.746 3.960 0.000 0.000 0.266 419 G HA3 -0.214 3.746 3.960 0.000 0.000 0.266 419 G C 0.977 174.792 174.900 -1.809 0.000 0.978 419 G CA 0.897 44.829 45.100 -1.946 0.000 0.632 419 G HN 1.833 nan 8.290 nan 0.000 0.537 420 G N -0.599 107.182 108.800 -1.698 0.000 5.045 420 G HA2 -0.233 3.727 3.960 0.000 0.000 0.229 420 G HA3 -0.233 3.727 3.960 0.000 0.000 0.229 420 G C 0.414 174.817 174.900 -0.828 0.000 1.440 420 G CA 1.212 45.577 45.100 -1.226 0.000 0.936 420 G HN 1.601 nan 8.290 nan 0.000 0.690 421 Q N 1.757 121.200 119.800 -0.596 0.000 2.313 421 Q HA 0.584 4.924 4.340 0.000 0.000 0.266 421 Q C -0.311 175.619 176.000 -0.116 0.000 0.989 421 Q CA 0.161 55.816 55.803 -0.246 0.000 0.890 421 Q CB 0.387 29.050 28.738 -0.125 0.000 1.200 421 Q HN 0.901 nan 8.270 nan 0.000 0.396 422 Y N -0.685 119.462 120.300 -0.256 0.000 2.615 422 Y HA 0.845 5.395 4.550 0.000 0.000 0.341 422 Y C -0.670 175.148 175.900 -0.136 0.000 1.089 422 Y CA -1.069 56.833 58.100 -0.331 0.000 1.049 422 Y CB 0.938 38.850 38.460 -0.912 0.000 1.296 422 Y HN 0.542 nan 8.280 nan 0.000 0.470 423 T N -1.939 112.466 114.554 -0.247 0.000 2.888 423 T HA 0.240 4.590 4.350 0.000 0.000 0.288 423 T C 0.471 174.869 174.700 -0.504 0.000 1.063 423 T CA -0.481 61.309 62.100 -0.517 0.000 1.010 423 T CB 1.088 69.684 68.868 -0.454 0.000 1.214 423 T HN 1.177 nan 8.240 nan 0.000 0.533 424 W N 1.615 122.472 121.300 -0.739 0.000 2.392 424 W HA -0.063 4.597 4.660 0.000 0.000 0.279 424 W C 0.446 176.922 176.519 -0.072 0.000 1.225 424 W CA 1.715 58.846 57.345 -0.356 0.000 1.233 424 W CB -0.978 28.243 29.460 -0.397 0.000 1.122 424 W HN 0.778 nan 8.180 nan 0.000 0.561 425 D N 0.515 120.114 120.400 -1.335 0.000 2.339 425 D HA -0.064 4.576 4.640 0.000 0.000 0.217 425 D C 1.672 177.678 176.300 -0.490 0.000 1.050 425 D CA 0.479 53.743 54.000 -1.227 0.000 0.856 425 D CB -0.819 38.986 40.800 -1.658 0.000 0.922 425 D HN 0.263 nan 8.370 nan 0.000 0.518 426 M N -0.069 119.372 119.600 -0.265 0.000 2.492 426 M HA 0.327 4.807 4.480 0.000 0.000 0.255 426 M C 0.940 177.332 176.300 0.154 0.000 1.139 426 M CA -0.097 55.189 55.300 -0.023 0.000 1.096 426 M CB 0.533 33.183 32.600 0.083 0.000 1.360 426 M HN -0.008 nan 8.290 nan 0.000 0.480 427 A N 1.393 124.341 122.820 0.213 0.000 2.354 427 A HA 0.204 4.524 4.320 0.000 0.000 0.269 427 A C 1.168 178.853 177.584 0.168 0.000 1.109 427 A CA -0.338 51.900 52.037 0.335 0.000 0.800 427 A CB 0.574 19.878 19.000 0.508 0.000 1.045 427 A HN 0.389 nan 8.150 nan 0.000 0.489 428 K N 0.955 121.415 120.400 0.101 0.000 2.001 428 K HA -0.226 4.094 4.320 0.000 0.000 0.223 428 K C 0.641 177.082 176.600 -0.266 0.000 1.055 428 K CA 2.419 58.620 56.287 -0.144 0.000 0.965 428 K CB -0.276 32.092 32.500 -0.220 0.000 0.730 428 K HN 0.870 nan 8.250 nan 0.000 0.449 429 H N -1.517 117.652 119.070 0.166 0.000 2.524 429 H HA 0.204 4.760 4.556 0.000 0.000 0.299 429 H C 0.767 176.238 175.328 0.239 0.000 1.074 429 H CA 0.360 56.512 56.048 0.174 0.000 1.115 429 H CB 0.775 30.626 29.762 0.149 0.000 1.522 429 H HN 0.691 nan 8.280 nan 0.000 0.543 430 G N 2.094 111.106 108.800 0.353 0.000 2.166 430 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 430 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 430 G C 0.766 175.977 174.900 0.518 0.000 0.986 430 G CA 0.999 46.373 45.100 0.457 0.000 0.683 430 G HN 0.617 nan 8.290 nan 0.000 0.527 431 T N -2.210 112.638 114.554 0.489 0.000 2.889 431 T HA 0.565 4.915 4.350 0.000 0.000 0.278 431 T C -0.092 174.865 174.700 0.429 0.000 0.995 431 T CA 0.149 62.515 62.100 0.444 0.000 0.966 431 T CB 1.761 70.787 68.868 0.262 0.000 1.237 431 T HN 0.375 nan 8.240 nan 0.000 0.591 432 D N 0.859 121.275 120.400 0.025 0.000 2.494 432 D HA 0.160 4.800 4.640 0.000 0.000 0.217 432 D C -0.135 176.280 176.300 0.191 0.000 1.153 432 D CA -0.589 53.247 54.000 -0.274 0.000 0.954 432 D CB 0.259 40.520 40.800 -0.898 0.000 1.034 432 D HN 0.706 nan 8.370 nan 0.000 0.518 433 D N 0.682 121.265 120.400 0.305 0.000 2.440 433 D HA 0.141 4.781 4.640 0.000 0.000 0.216 433 D C 0.950 177.322 176.300 0.119 0.000 1.150 433 D CA -0.562 53.571 54.000 0.221 0.000 0.832 433 D CB -0.051 40.908 40.800 0.265 0.000 0.992 433 D HN 0.304 nan 8.370 nan 0.000 0.502 434 G N -0.024 108.795 108.800 0.032 0.000 2.611 434 G HA2 0.315 4.275 3.960 0.000 0.000 0.273 434 G HA3 0.315 4.275 3.960 0.000 0.000 0.273 434 G C -0.060 174.804 174.900 -0.060 0.000 1.305 434 G CA -0.595 44.441 45.100 -0.106 0.000 1.010 434 G HN 0.082 nan 8.290 nan 0.000 0.509 435 V N 0.921 120.802 119.914 -0.055 0.000 2.223 435 V HA 0.204 4.324 4.120 0.000 0.000 0.249 435 V C 0.154 176.267 176.094 0.031 0.000 1.233 435 V CA -0.136 62.128 62.300 -0.060 0.000 1.131 435 V CB -0.071 31.719 31.823 -0.054 0.000 1.298 435 V HN 0.325 nan 8.190 nan 0.000 0.498 436 V N 3.241 123.150 119.914 -0.008 0.000 2.667 436 V HA 0.503 4.623 4.120 0.000 0.000 0.308 436 V C -0.497 175.713 176.094 0.194 0.000 1.048 436 V CA -0.712 61.651 62.300 0.105 0.000 0.928 436 V CB 2.628 34.484 31.823 0.055 0.000 1.004 436 V HN 0.845 nan 8.190 nan 0.000 0.444 437 W N 5.413 126.770 121.300 0.094 0.000 2.481 437 W HA 0.325 4.985 4.660 0.000 0.000 0.285 437 W C 0.424 177.040 176.519 0.162 0.000 1.017 437 W CA -0.626 56.805 57.345 0.144 0.000 1.499 437 W CB 1.695 31.276 29.460 0.203 0.000 1.381 437 W HN 0.643 nan 8.180 nan 0.000 0.390 438 M N 1.820 121.439 119.600 0.032 0.000 2.073 438 M HA -0.301 4.179 4.480 0.000 0.000 0.258 438 M C 1.730 178.095 176.300 0.110 0.000 1.070 438 M CA 2.063 57.389 55.300 0.043 0.000 1.103 438 M CB -0.342 32.246 32.600 -0.021 0.000 1.321 438 M HN 0.318 nan 8.290 nan 0.000 0.405 439 N N -1.144 117.613 118.700 0.096 0.000 2.334 439 N HA -0.227 4.513 4.740 0.000 0.000 0.187 439 N C 1.384 177.137 175.510 0.405 0.000 1.016 439 N CA 1.445 54.622 53.050 0.212 0.000 0.879 439 N CB -0.154 38.458 38.487 0.208 0.000 0.965 439 N HN 0.525 nan 8.380 nan 0.000 0.438 440 W N 1.120 122.602 121.300 0.304 0.000 2.699 440 W HA 0.227 4.887 4.660 0.000 0.000 0.265 440 W C 1.117 177.682 176.519 0.077 0.000 1.210 440 W CA 0.651 58.104 57.345 0.181 0.000 1.414 440 W CB 0.361 29.933 29.460 0.186 0.000 1.043 440 W HN -0.304 nan 8.180 nan 0.000 0.599 441 K N 0.144 120.508 120.400 -0.059 0.000 2.564 441 K HA 0.371 4.691 4.320 0.000 0.000 0.201 441 K C 0.348 176.895 176.600 -0.089 0.000 1.086 441 K CA 0.493 56.589 56.287 -0.318 0.000 1.062 441 K CB 1.169 33.267 32.500 -0.669 0.000 0.849 441 K HN 0.106 nan 8.250 nan 0.000 0.529 442 G N 1.254 110.052 108.800 -0.003 0.000 2.725 442 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 442 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 442 G C 0.368 175.235 174.900 -0.056 0.000 1.357 442 G CA -0.009 45.084 45.100 -0.012 0.000 0.866 442 G HN 0.151 nan 8.290 nan 0.000 0.548 443 S N -1.763 113.793 115.700 -0.239 0.000 2.517 443 S HA 0.175 4.645 4.470 0.000 0.000 0.214 443 S C 0.901 174.972 174.600 -0.881 0.000 0.991 443 S CA 1.010 58.895 58.200 -0.524 0.000 0.906 443 S CB 0.118 62.917 63.200 -0.669 0.000 0.789 443 S HN 0.650 nan 8.310 nan 0.000 0.513 444 W N 1.322 122.517 121.300 -0.175 0.000 2.937 444 W HA 0.541 5.201 4.660 0.000 0.000 0.435 444 W C -0.337 176.001 176.519 -0.302 0.000 0.912 444 W CA -0.942 56.045 57.345 -0.598 0.000 2.209 444 W CB 0.016 29.174 29.460 -0.504 0.000 1.144 444 W HN 0.180 nan 8.180 nan 0.000 0.762 445 Y N 0.798 121.107 120.300 0.015 0.000 2.373 445 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 445 Y C -0.387 175.638 175.900 0.209 0.000 0.979 445 Y CA -1.288 56.872 58.100 0.100 0.000 1.080 445 Y CB 1.763 40.210 38.460 -0.021 0.000 1.190 445 Y HN -0.264 nan 8.280 nan 0.000 0.446 446 S N 6.667 122.292 115.700 -0.126 0.000 2.454 446 S HA 0.584 5.054 4.470 0.000 0.000 0.306 446 S C -0.534 174.138 174.600 0.120 0.000 1.100 446 S CA -0.843 57.373 58.200 0.026 0.000 1.087 446 S CB 0.277 63.418 63.200 -0.097 0.000 1.019 446 S HN 0.634 nan 8.310 nan 0.000 0.480 447 M N 3.501 123.209 119.600 0.180 0.000 2.240 447 M HA 0.245 4.725 4.480 0.000 0.000 0.333 447 M C 1.438 177.731 176.300 -0.012 0.000 1.110 447 M CA 0.100 55.522 55.300 0.202 0.000 1.173 447 M CB 0.193 32.883 32.600 0.151 0.000 1.458 447 M HN 0.861 nan 8.290 nan 0.000 0.458 448 R N 1.526 121.783 120.500 -0.404 0.000 2.100 448 R HA 0.051 4.391 4.340 0.000 0.000 0.220 448 R C -0.156 175.981 176.300 -0.272 0.000 1.091 448 R CA 1.216 56.766 56.100 -0.918 0.000 0.986 448 R CB 0.577 29.769 30.300 -1.847 0.000 0.888 448 R HN 0.598 nan 8.270 nan 0.000 0.444 449 K N 0.068 120.361 120.400 -0.177 0.000 2.426 449 K HA 0.396 4.716 4.320 0.000 0.000 0.251 449 K C -1.475 175.090 176.600 -0.059 0.000 0.941 449 K CA -1.037 55.200 56.287 -0.084 0.000 0.808 449 K CB 2.383 34.810 32.500 -0.123 0.000 1.265 449 K HN 0.000 nan 8.250 nan 0.000 0.432 450 M N 0.701 120.266 119.600 -0.060 0.000 2.365 450 M HA 0.343 4.823 4.480 0.000 0.000 0.288 450 M C -1.921 174.319 176.300 -0.099 0.000 1.152 450 M CA 0.052 55.301 55.300 -0.084 0.000 0.948 450 M CB 2.250 34.821 32.600 -0.048 0.000 1.729 450 M HN 0.688 nan 8.290 nan 0.000 0.487 451 S N 4.026 119.648 115.700 -0.130 0.000 2.651 451 S HA 0.897 5.367 4.470 0.000 0.000 0.279 451 S C -1.058 173.470 174.600 -0.120 0.000 1.148 451 S CA -1.096 57.030 58.200 -0.123 0.000 0.837 451 S CB 1.906 65.016 63.200 -0.150 0.000 1.138 451 S HN 0.823 nan 8.310 nan 0.000 0.478 452 M N 1.279 120.820 119.600 -0.097 0.000 2.263 452 M HA 0.515 4.995 4.480 0.000 0.000 0.295 452 M C -1.180 175.053 176.300 -0.110 0.000 1.028 452 M CA -0.373 54.872 55.300 -0.091 0.000 0.921 452 M CB 2.383 34.997 32.600 0.023 0.000 1.601 452 M HN 0.646 nan 8.290 nan 0.000 0.440 453 K N 3.489 123.792 120.400 -0.162 0.000 2.395 453 K HA 0.850 5.170 4.320 0.000 0.000 0.247 453 K C -1.061 175.656 176.600 0.195 0.000 0.973 453 K CA -0.783 55.492 56.287 -0.020 0.000 0.828 453 K CB 3.117 35.511 32.500 -0.177 0.000 1.272 453 K HN 0.744 nan 8.250 nan 0.000 0.439 454 I N -2.334 118.500 120.570 0.439 0.000 3.174 454 I HA 0.687 4.857 4.170 0.000 0.000 0.313 454 I C -1.469 174.884 176.117 0.392 0.000 1.155 454 I CA -1.016 60.575 61.300 0.485 0.000 0.977 454 I CB 2.602 40.812 38.000 0.351 0.000 1.248 454 I HN 0.579 nan 8.210 nan 0.000 0.453 455 R N 2.690 123.313 120.500 0.204 0.000 2.579 455 R HA 0.469 4.809 4.340 0.000 0.000 0.260 455 R C -3.052 173.264 176.300 0.026 0.000 1.103 455 R CA -1.358 54.687 56.100 -0.092 0.000 0.942 455 R CB 2.752 32.652 30.300 -0.668 0.000 1.251 455 R HN 0.428 nan 8.270 nan 0.000 0.450 456 P HA 0.021 nan 4.420 nan 0.000 0.266 456 P C -0.765 176.613 177.300 0.130 0.000 1.195 456 P CA 0.066 63.205 63.100 0.066 0.000 0.768 456 P CB 0.337 32.036 31.700 -0.002 0.000 0.838 457 F N 2.971 122.936 119.950 0.026 0.000 2.491 457 F HA 0.332 4.859 4.527 0.000 0.000 0.223 457 F C 1.645 177.517 175.800 0.121 0.000 1.222 457 F CA 0.407 58.451 58.000 0.073 0.000 0.954 457 F CB -0.436 38.628 39.000 0.107 0.000 1.085 457 F HN 0.277 nan 8.300 nan 0.000 0.641 458 F N 0.398 120.215 119.950 -0.221 0.000 2.496 458 F HA 0.364 4.891 4.527 0.000 0.000 0.274 458 F C -1.382 174.361 175.800 -0.096 0.000 0.924 458 F CA -0.362 57.480 58.000 -0.264 0.000 1.147 458 F CB -1.453 37.281 39.000 -0.443 0.000 0.969 458 F HN 0.090 nan 8.300 nan 0.000 0.749 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 459 P CB 0.000 31.769 31.700 0.115 0.000 0.726