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 2h43_1_E 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 FF 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 0.000 176.092 176.094 -0.003 0.000 1.182 157 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 158 N N -1.167 117.532 118.700 -0.003 0.000 2.081 158 N HA 0.220 4.960 4.740 -0.000 0.000 0.230 158 N C 0.881 176.389 175.510 -0.003 0.000 1.351 158 N CA 0.788 53.836 53.050 -0.003 0.000 0.840 158 N CB 1.256 39.741 38.487 -0.003 0.000 1.189 158 N HN 0.249 nan 8.380 nan 0.000 0.503 159 S N -0.784 114.915 115.700 -0.003 0.000 3.984 159 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 159 S C 1.112 175.710 174.600 -0.004 0.000 1.149 159 S CA -0.363 57.835 58.200 -0.003 0.000 0.950 159 S CB -0.041 63.157 63.200 -0.003 0.000 1.216 159 S HN 0.179 nan 8.310 nan 0.000 0.547 160 N N 2.559 121.257 118.700 -0.003 0.000 2.003 160 N HA -0.123 4.617 4.740 -0.000 0.000 0.198 160 N C 1.634 177.142 175.510 -0.004 0.000 1.073 160 N CA 1.729 54.777 53.050 -0.003 0.000 0.875 160 N CB -0.865 37.620 38.487 -0.003 0.000 1.074 160 N HN 0.204 nan 8.380 nan 0.000 0.435 161 I N 1.521 122.089 120.570 -0.003 0.000 2.300 161 I HA -0.192 3.977 4.170 -0.000 0.000 0.252 161 I C -0.824 175.290 176.117 -0.004 0.000 1.119 161 I CA 1.413 62.711 61.300 -0.003 0.000 1.384 161 I CB -1.276 36.722 38.000 -0.003 0.000 1.062 161 I HN 0.266 nan 8.210 nan 0.000 0.426 162 P HA -0.081 nan 4.420 nan 0.000 0.217 162 P C 1.851 179.149 177.300 -0.004 0.000 1.154 162 P CA 1.791 64.889 63.100 -0.004 0.000 0.841 162 P CB -0.188 31.510 31.700 -0.004 0.000 0.790 163 T N -2.667 111.884 114.554 -0.004 0.000 2.674 163 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 163 T C 1.749 176.446 174.700 -0.005 0.000 1.039 163 T CA 1.621 63.718 62.100 -0.005 0.000 1.150 163 T CB -1.469 67.396 68.868 -0.005 0.000 0.864 163 T HN -0.094 nan 8.240 nan 0.000 0.427 164 N N 1.492 120.189 118.700 -0.005 0.000 2.137 164 N HA -0.007 4.733 4.740 -0.000 0.000 0.190 164 N C 1.674 177.180 175.510 -0.005 0.000 1.017 164 N CA 0.930 53.977 53.050 -0.005 0.000 0.859 164 N CB -0.745 37.739 38.487 -0.004 0.000 1.002 164 N HN 0.326 nan 8.380 nan 0.000 0.428 165 L N 1.059 122.279 121.223 -0.005 0.000 2.046 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 165 L C 2.076 178.943 176.870 -0.006 0.000 1.077 165 L CA 1.548 56.385 54.840 -0.005 0.000 0.747 165 L CB -0.140 41.916 42.059 -0.005 0.000 0.896 165 L HN 0.134 nan 8.230 nan 0.000 0.432 166 R N -1.492 119.004 120.500 -0.006 0.000 2.070 166 R HA -0.118 4.221 4.340 -0.000 0.000 0.227 166 R C 2.075 178.370 176.300 -0.007 0.000 1.147 166 R CA 1.567 57.663 56.100 -0.006 0.000 0.924 166 R CB -1.204 29.093 30.300 -0.006 0.000 0.827 166 R HN 0.178 nan 8.270 nan 0.000 0.431 167 V N 1.804 121.713 119.914 -0.007 0.000 2.363 167 V HA -0.271 3.849 4.120 -0.000 0.000 0.254 167 V C 2.279 178.368 176.094 -0.009 0.000 1.074 167 V CA 1.717 64.012 62.300 -0.008 0.000 1.069 167 V CB -0.487 31.331 31.823 -0.008 0.000 0.659 167 V HN 0.209 nan 8.190 nan 0.000 0.455 168 L N -0.693 120.525 121.223 -0.009 0.000 2.068 168 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 168 L C 2.474 179.338 176.870 -0.010 0.000 1.076 168 L CA 1.807 56.641 54.840 -0.009 0.000 0.753 168 L CB -1.296 40.758 42.059 -0.008 0.000 0.910 168 L HN 0.272 nan 8.230 nan 0.000 0.439 169 R N -0.928 119.567 120.500 -0.009 0.000 2.154 169 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 169 R C 2.446 178.740 176.300 -0.010 0.000 1.155 169 R CA 1.711 57.806 56.100 -0.009 0.000 0.979 169 R CB -0.143 30.153 30.300 -0.008 0.000 0.869 169 R HN 0.341 nan 8.270 nan 0.000 0.452 170 S N 0.366 116.060 115.700 -0.010 0.000 2.343 170 S HA -0.090 4.379 4.470 -0.000 0.000 0.212 170 S C 1.973 176.565 174.600 -0.013 0.000 1.033 170 S CA 1.414 59.607 58.200 -0.011 0.000 1.004 170 S CB -0.236 62.957 63.200 -0.011 0.000 0.977 170 S HN 0.369 nan 8.310 nan 0.000 0.427 171 I N 1.653 122.215 120.570 -0.014 0.000 2.185 171 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 171 I C 2.279 178.386 176.117 -0.017 0.000 1.088 171 I CA 1.315 62.605 61.300 -0.016 0.000 1.347 171 I CB -0.580 37.410 38.000 -0.017 0.000 1.041 171 I HN 0.327 nan 8.210 nan 0.000 0.415 172 L N 0.221 121.435 121.223 -0.015 0.000 2.083 172 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 172 L C 2.440 179.301 176.870 -0.015 0.000 1.083 172 L CA 1.415 56.246 54.840 -0.015 0.000 0.752 172 L CB -0.452 41.599 42.059 -0.013 0.000 0.899 172 L HN 0.254 nan 8.230 nan 0.000 0.433 173 E N -0.458 119.734 120.200 -0.014 0.000 2.216 173 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 173 E C 1.739 178.330 176.600 -0.015 0.000 0.988 173 E CA 0.712 57.104 56.400 -0.014 0.000 0.834 173 E CB 0.060 29.753 29.700 -0.012 0.000 0.772 173 E HN 0.413 nan 8.360 nan 0.000 0.479 174 N N 0.968 119.659 118.700 -0.016 0.000 2.039 174 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 174 N C 1.764 177.262 175.510 -0.019 0.000 1.044 174 N CA 1.208 54.248 53.050 -0.017 0.000 0.847 174 N CB -0.114 38.362 38.487 -0.018 0.000 1.030 174 N HN 0.031 nan 8.380 nan 0.000 0.422 175 L N 0.273 121.484 121.223 -0.021 0.000 2.079 175 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 175 L C 2.721 179.578 176.870 -0.022 0.000 1.081 175 L CA 1.180 56.007 54.840 -0.023 0.000 0.752 175 L CB -0.667 41.378 42.059 -0.024 0.000 0.896 175 L HN 0.364 nan 8.230 nan 0.000 0.433 176 R N 0.019 120.507 120.500 -0.019 0.000 2.120 176 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 176 R C 2.215 178.503 176.300 -0.019 0.000 1.123 176 R CA 1.722 57.811 56.100 -0.018 0.000 0.975 176 R CB -0.078 30.213 30.300 -0.016 0.000 0.866 176 R HN 0.220 nan 8.270 nan 0.000 0.446 177 S N 0.342 116.030 115.700 -0.019 0.000 2.414 177 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 177 S C 1.586 176.173 174.600 -0.021 0.000 1.022 177 S CA 0.629 58.817 58.200 -0.019 0.000 0.958 177 S CB 0.102 63.292 63.200 -0.017 0.000 0.797 177 S HN 0.259 nan 8.310 nan 0.000 0.493 178 K N 1.480 121.867 120.400 -0.022 0.000 2.097 178 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 178 K C 1.868 178.453 176.600 -0.026 0.000 1.050 178 K CA 0.856 57.129 56.287 -0.025 0.000 0.938 178 K CB -0.646 31.838 32.500 -0.026 0.000 0.718 178 K HN 0.397 nan 8.250 nan 0.000 0.442 179 I N 1.916 122.471 120.570 -0.025 0.000 2.142 179 I HA -0.376 3.794 4.170 -0.000 0.000 0.240 179 I C 2.712 178.813 176.117 -0.027 0.000 1.078 179 I CA 1.560 62.845 61.300 -0.026 0.000 1.343 179 I CB -0.461 37.524 38.000 -0.024 0.000 1.046 179 I HN 0.248 nan 8.210 nan 0.000 0.405 180 Q N 1.250 121.035 119.800 -0.025 0.000 2.135 180 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 180 Q C 1.972 177.954 176.000 -0.029 0.000 0.981 180 Q CA 1.864 57.652 55.803 -0.026 0.000 0.856 180 Q CB -0.403 28.322 28.738 -0.023 0.000 0.902 180 Q HN 0.283 nan 8.270 nan 0.000 0.425 181 K N 1.393 121.775 120.400 -0.029 0.000 1.973 181 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 181 K C 1.966 178.545 176.600 -0.035 0.000 1.047 181 K CA 1.599 57.867 56.287 -0.031 0.000 0.937 181 K CB -0.559 31.924 32.500 -0.028 0.000 0.721 181 K HN 0.325 nan 8.250 nan 0.000 0.440 182 L N 0.687 121.890 121.223 -0.034 0.000 2.089 182 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 182 L C 2.506 179.353 176.870 -0.038 0.000 1.079 182 L CA 1.699 56.517 54.840 -0.035 0.000 0.758 182 L CB -0.513 41.526 42.059 -0.033 0.000 0.891 182 L HN 0.368 nan 8.230 nan 0.000 0.433 183 E N -0.545 119.633 120.200 -0.037 0.000 2.152 183 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 183 E C 2.304 178.876 176.600 -0.046 0.000 0.983 183 E CA 1.256 57.633 56.400 -0.038 0.000 0.818 183 E CB 0.007 29.687 29.700 -0.033 0.000 0.758 183 E HN 0.230 nan 8.360 nan 0.000 0.467 184 S N -0.421 115.251 115.700 -0.048 0.000 2.395 184 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 184 S C 1.313 175.868 174.600 -0.075 0.000 1.027 184 S CA 1.195 59.361 58.200 -0.058 0.000 0.965 184 S CB -0.313 62.856 63.200 -0.051 0.000 0.812 184 S HN 0.248 nan 8.310 nan 0.000 0.482 185 D N 1.040 121.401 120.400 -0.066 0.000 2.078 185 D HA -0.065 4.575 4.640 -0.000 0.000 0.193 185 D C 2.109 178.360 176.300 -0.080 0.000 0.990 185 D CA 1.245 55.202 54.000 -0.072 0.000 0.827 185 D CB -0.818 39.950 40.800 -0.052 0.000 0.975 185 D HN 0.230 nan 8.370 nan 0.000 0.451 186 V N 0.518 120.394 119.914 -0.062 0.000 2.380 186 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 186 V C 2.515 178.567 176.094 -0.071 0.000 1.063 186 V CA 2.040 64.306 62.300 -0.057 0.000 1.055 186 V CB -0.473 31.323 31.823 -0.044 0.000 0.657 186 V HN 0.200 nan 8.190 nan 0.000 0.455 187 S N -0.814 114.838 115.700 -0.081 0.000 2.406 187 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 187 S C 2.103 176.619 174.600 -0.140 0.000 1.020 187 S CA 1.246 59.392 58.200 -0.089 0.000 0.965 187 S CB -0.195 62.959 63.200 -0.076 0.000 0.798 187 S HN 0.622 nan 8.310 nan 0.000 0.488 188 A N 0.713 123.419 122.820 -0.191 0.000 1.930 188 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 188 A C 2.091 179.393 177.584 -0.470 0.000 1.175 188 A CA 1.884 53.708 52.037 -0.355 0.000 0.627 188 A CB -0.882 17.900 19.000 -0.364 0.000 0.815 188 A HN 0.575 nan 8.150 nan 0.000 0.443 189 Q N -0.233 119.420 119.800 -0.246 0.000 2.079 189 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 189 Q C 2.019 177.998 176.000 -0.036 0.000 0.974 189 Q CA 2.072 57.820 55.803 -0.092 0.000 0.840 189 Q CB -0.439 28.289 28.738 -0.017 0.000 0.898 189 Q HN 0.694 nan 8.270 nan 0.000 0.430 190 M N -0.433 119.132 119.600 -0.059 0.000 2.149 190 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 190 M C 1.992 178.281 176.300 -0.018 0.000 1.064 190 M CA 1.796 57.079 55.300 -0.028 0.000 1.102 190 M CB -0.377 32.201 32.600 -0.036 0.000 1.369 190 M HN 0.204 nan 8.290 nan 0.000 0.408 191 E N 0.251 120.411 120.200 -0.067 0.000 2.017 191 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 191 E C 1.761 178.407 176.600 0.077 0.000 0.997 191 E CA 1.572 57.950 56.400 -0.037 0.000 0.804 191 E CB -0.152 29.478 29.700 -0.117 0.000 0.757 191 E HN 0.388 nan 8.360 nan 0.000 0.448 192 Y N -0.397 119.895 120.300 -0.014 0.000 2.298 192 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 192 Y C 2.056 177.949 175.900 -0.013 0.000 1.164 192 Y CA 0.397 58.488 58.100 -0.014 0.000 1.229 192 Y CB -0.749 37.700 38.460 -0.017 0.000 0.977 192 Y HN 0.213 nan 8.280 nan 0.000 0.538 193 C N -0.157 119.228 119.300 0.142 0.000 2.524 193 C HA 0.099 4.559 4.460 -0.000 0.000 0.301 193 C C 2.119 177.138 174.990 0.047 0.000 1.296 193 C CA -0.224 58.839 59.018 0.074 0.000 1.683 193 C CB -1.426 26.343 27.740 0.049 0.000 1.764 193 C HN 0.403 nan 8.230 nan 0.000 0.597 194 R N 0.157 120.688 120.500 0.052 0.000 2.275 194 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 194 R C 0.229 176.546 176.300 0.027 0.000 0.989 194 R CA 0.717 56.837 56.100 0.033 0.000 1.016 194 R CB 0.005 30.324 30.300 0.032 0.000 0.918 194 R HN 0.348 nan 8.270 nan 0.000 0.473 195 T N 2.839 117.412 114.554 0.033 0.000 2.840 195 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 195 T C -2.363 172.344 174.700 0.012 0.000 0.991 195 T CA -1.289 60.822 62.100 0.018 0.000 0.964 195 T CB 2.520 71.396 68.868 0.014 0.000 0.954 195 T HN 0.024 nan 8.240 nan 0.000 0.438 196 P HA 0.416 nan 4.420 nan 0.000 0.279 196 P C -0.135 177.161 177.300 -0.007 0.000 1.252 196 P CA -0.576 62.524 63.100 0.001 0.000 0.811 196 P CB 0.541 32.242 31.700 0.002 0.000 1.035 197 C N 0.043 119.337 119.300 -0.010 0.000 2.534 197 C HA 0.789 5.249 4.460 -0.000 0.000 0.385 197 C C 0.647 175.630 174.990 -0.012 0.000 1.264 197 C CA -0.241 58.767 59.018 -0.016 0.000 2.342 197 C CB -0.098 27.632 27.740 -0.016 0.000 2.564 197 C HN 0.744 nan 8.230 nan 0.000 0.603 198 T N -0.383 114.162 114.554 -0.014 0.000 2.906 198 T HA 0.788 5.138 4.350 -0.000 0.000 0.295 198 T C -0.607 174.086 174.700 -0.012 0.000 1.061 198 T CA -0.413 61.680 62.100 -0.011 0.000 1.000 198 T CB 1.211 70.073 68.868 -0.010 0.000 1.103 198 T HN 1.975 nan 8.240 nan 0.000 0.486 199 V N -1.595 118.314 119.914 -0.009 0.000 2.925 199 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 199 V C -0.544 175.547 176.094 -0.006 0.000 1.104 199 V CA -0.931 61.363 62.300 -0.010 0.000 0.954 199 V CB 2.057 33.875 31.823 -0.008 0.000 1.022 199 V HN 0.978 nan 8.190 nan 0.000 0.427 200 S N 1.594 117.291 115.700 -0.006 0.000 2.269 200 S HA 0.333 4.803 4.470 -0.000 0.000 0.194 200 S C -0.314 174.290 174.600 0.007 0.000 1.547 200 S CA -0.353 57.848 58.200 0.000 0.000 1.186 200 S CB 0.408 63.608 63.200 0.001 0.000 1.069 200 S HN 0.890 nan 8.310 nan 0.000 0.473 201 c N 3.867 122.471 118.600 0.007 0.000 2.145 201 c HA 0.291 4.861 4.570 -0.000 0.000 0.374 201 c C 0.806 174.907 174.090 0.018 0.000 1.035 201 c CA -1.502 54.836 56.329 0.015 0.000 1.431 201 c CB -1.853 40.662 42.510 0.008 0.000 1.789 201 c HN 0.633 nan 8.230 nan 0.000 0.483 202 N N 3.062 121.782 118.700 0.033 0.000 2.434 202 N HA 0.129 4.869 4.740 -0.000 0.000 0.268 202 N C 0.206 175.724 175.510 0.014 0.000 1.256 202 N CA 0.346 53.412 53.050 0.027 0.000 0.914 202 N CB 0.670 39.181 38.487 0.040 0.000 1.088 202 N HN 0.607 nan 8.380 nan 0.000 0.478 203 I N 3.718 124.290 120.570 0.003 0.000 2.683 203 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 203 I C -1.620 174.493 176.117 -0.008 0.000 1.175 203 I CA -1.243 60.054 61.300 -0.005 0.000 1.429 203 I CB -0.174 37.829 38.000 0.004 0.000 1.371 203 I HN 0.173 nan 8.210 nan 0.000 0.569 204 P HA 0.080 nan 4.420 nan 0.000 0.271 204 P C 0.890 178.221 177.300 0.051 0.000 1.216 204 P CA -0.383 62.725 63.100 0.014 0.000 0.776 204 P CB 0.927 32.661 31.700 0.056 0.000 0.881 205 V N 2.953 122.882 119.914 0.026 0.000 2.219 205 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 205 V C 1.548 177.651 176.094 0.015 0.000 1.053 205 V CA 1.512 63.819 62.300 0.011 0.000 1.009 205 V CB -0.641 31.178 31.823 -0.006 0.000 0.636 205 V HN 0.454 nan 8.190 nan 0.000 0.445 206 V N -0.011 119.913 119.914 0.017 0.000 3.178 206 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 206 V C 0.165 176.238 176.094 -0.036 0.000 1.107 206 V CA 1.161 63.443 62.300 -0.030 0.000 1.195 206 V CB 1.478 33.255 31.823 -0.077 0.000 0.993 206 V HN 0.630 nan 8.190 nan 0.000 0.493 207 S N 2.612 118.258 115.700 -0.090 0.000 2.611 207 S HA 0.866 5.336 4.470 -0.000 0.000 0.268 207 S C -0.525 174.000 174.600 -0.125 0.000 1.156 207 S CA 0.085 58.226 58.200 -0.098 0.000 0.817 207 S CB 1.308 64.477 63.200 -0.053 0.000 1.122 207 S HN 1.744 nan 8.310 nan 0.000 0.466 208 G N 1.102 109.826 108.800 -0.126 0.000 2.634 208 G HA2 0.415 4.375 3.960 -0.000 0.000 0.309 208 G HA3 0.415 4.375 3.960 -0.000 0.000 0.309 208 G C -0.542 174.291 174.900 -0.112 0.000 1.299 208 G CA -0.443 44.586 45.100 -0.119 0.000 0.798 208 G HN 0.524 nan 8.290 nan 0.000 0.490 209 K N -0.012 120.331 120.400 -0.094 0.000 2.155 209 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 209 K C 0.578 177.125 176.600 -0.087 0.000 1.052 209 K CA 1.657 57.897 56.287 -0.080 0.000 0.948 209 K CB 0.055 32.528 32.500 -0.045 0.000 0.728 209 K HN 0.706 nan 8.250 nan 0.000 0.448 210 E N -3.005 117.146 120.200 -0.082 0.000 2.281 210 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 210 E C 0.610 177.163 176.600 -0.078 0.000 1.229 210 E CA -0.569 55.795 56.400 -0.061 0.000 0.908 210 E CB -0.253 29.440 29.700 -0.012 0.000 1.670 210 E HN -0.182 nan 8.360 nan 0.000 0.480 211 c N -0.150 118.424 118.600 -0.043 0.000 2.435 211 c HA -0.033 4.537 4.570 -0.000 0.000 0.279 211 c C 2.324 176.344 174.090 -0.116 0.000 1.321 211 c CA 1.240 57.526 56.329 -0.071 0.000 1.752 211 c CB -0.834 41.691 42.510 0.025 0.000 1.959 211 c HN 0.886 nan 8.230 nan 0.000 0.500 212 E N 1.972 122.107 120.200 -0.107 0.000 2.058 212 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 212 E C 1.987 178.505 176.600 -0.138 0.000 0.997 212 E CA 1.934 58.252 56.400 -0.136 0.000 0.801 212 E CB -0.496 29.128 29.700 -0.125 0.000 0.746 212 E HN 0.680 nan 8.360 nan 0.000 0.450 213 E N -0.340 119.783 120.200 -0.127 0.000 2.153 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 213 E C 2.050 178.552 176.600 -0.162 0.000 0.988 213 E CA 1.210 57.530 56.400 -0.134 0.000 0.811 213 E CB -0.139 29.491 29.700 -0.115 0.000 0.746 213 E HN 0.441 nan 8.360 nan 0.000 0.466 214 I N 0.455 120.904 120.570 -0.202 0.000 2.439 214 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 214 I C 2.393 178.343 176.117 -0.278 0.000 1.139 214 I CA 0.289 61.412 61.300 -0.296 0.000 1.438 214 I CB -0.111 37.608 38.000 -0.468 0.000 1.085 214 I HN 0.243 nan 8.210 nan 0.000 0.427 215 I N 1.111 121.555 120.570 -0.210 0.000 2.439 215 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 215 I C 2.501 178.541 176.117 -0.128 0.000 1.139 215 I CA 1.538 62.747 61.300 -0.153 0.000 1.438 215 I CB -0.393 37.542 38.000 -0.108 0.000 1.085 215 I HN 0.011 nan 8.210 nan 0.000 0.427 216 R N 0.341 120.761 120.500 -0.133 0.000 2.115 216 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 216 R C 1.613 177.846 176.300 -0.111 0.000 1.111 216 R CA 1.037 57.067 56.100 -0.117 0.000 0.976 216 R CB -0.132 30.093 30.300 -0.125 0.000 0.870 216 R HN 0.291 nan 8.270 nan 0.000 0.445 217 K N -0.554 119.769 120.400 -0.128 0.000 2.522 217 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 217 K C 0.533 177.069 176.600 -0.107 0.000 1.026 217 K CA 0.548 56.766 56.287 -0.115 0.000 1.119 217 K CB 0.885 33.309 32.500 -0.126 0.000 0.856 217 K HN 0.392 nan 8.250 nan 0.000 0.513 218 G N 0.764 109.501 108.800 -0.104 0.000 2.179 218 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 218 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 218 G C 0.388 175.237 174.900 -0.085 0.000 0.990 218 G CA -0.347 44.704 45.100 -0.082 0.000 0.646 218 G HN 0.416 nan 8.290 nan 0.000 0.517 219 G N 1.046 109.757 108.800 -0.148 0.000 2.821 219 G HA2 0.480 4.440 3.960 -0.000 0.000 0.289 219 G HA3 0.480 4.440 3.960 -0.000 0.000 0.289 219 G C 0.924 175.789 174.900 -0.059 0.000 0.771 219 G CA 0.786 45.787 45.100 -0.165 0.000 1.908 219 G HN 0.797 nan 8.290 nan 0.000 0.539 220 E N 1.084 121.288 120.200 0.006 0.000 2.122 220 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 220 E C 1.041 177.683 176.600 0.070 0.000 0.977 220 E CA 0.750 57.165 56.400 0.026 0.000 0.820 220 E CB -0.282 29.426 29.700 0.013 0.000 0.770 220 E HN 0.400 nan 8.360 nan 0.000 0.462 221 T N 0.078 114.692 114.554 0.099 0.000 2.856 221 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 221 T C 0.067 174.844 174.700 0.128 0.000 0.980 221 T CA -0.797 61.365 62.100 0.103 0.000 1.091 221 T CB 1.663 70.574 68.868 0.071 0.000 0.936 221 T HN -0.057 nan 8.240 nan 0.000 0.503 222 S N 3.243 119.003 115.700 0.101 0.000 2.531 222 S HA 0.407 4.877 4.470 -0.000 0.000 0.279 222 S C 0.320 174.815 174.600 -0.175 0.000 1.305 222 S CA -0.517 57.694 58.200 0.018 0.000 1.058 222 S CB -0.174 63.118 63.200 0.154 0.000 0.899 222 S HN 0.967 nan 8.310 nan 0.000 0.493 223 E N 2.148 121.964 120.200 -0.639 0.000 2.185 223 E HA 0.212 4.562 4.350 -0.000 0.000 0.249 223 E C -1.188 174.877 176.600 -0.892 0.000 1.408 223 E CA -0.973 55.015 56.400 -0.687 0.000 0.937 223 E CB 0.498 30.033 29.700 -0.274 0.000 1.581 223 E HN 0.442 nan 8.360 nan 0.000 0.498 224 M N 1.685 120.997 119.600 -0.481 0.000 2.162 224 M HA 0.341 4.821 4.480 -0.000 0.000 0.356 224 M C -1.760 174.255 176.300 -0.475 0.000 1.303 224 M CA -0.115 54.999 55.300 -0.310 0.000 1.116 224 M CB 0.042 32.595 32.600 -0.079 0.000 1.632 224 M HN 0.558 nan 8.290 nan 0.000 0.469 225 Y N 3.435 123.692 120.300 -0.073 0.000 2.570 225 Y HA 0.539 5.089 4.550 -0.000 0.000 0.345 225 Y C -0.716 175.152 175.900 -0.054 0.000 1.014 225 Y CA -0.994 57.066 58.100 -0.067 0.000 1.063 225 Y CB 1.609 40.019 38.460 -0.083 0.000 1.272 225 Y HN 0.592 nan 8.280 nan 0.000 0.477 226 L N 4.574 125.879 121.223 0.136 0.000 2.309 226 L HA 0.714 5.054 4.340 -0.000 0.000 0.282 226 L C -0.673 176.170 176.870 -0.043 0.000 1.036 226 L CA -0.800 54.054 54.840 0.024 0.000 0.806 226 L CB 0.733 42.799 42.059 0.012 0.000 1.220 226 L HN 0.546 nan 8.230 nan 0.000 0.429 227 I N 1.372 121.842 120.570 -0.168 0.000 2.865 227 I HA 0.621 4.791 4.170 -0.000 0.000 0.302 227 I C -1.208 174.679 176.117 -0.383 0.000 1.140 227 I CA -0.743 60.403 61.300 -0.256 0.000 1.021 227 I CB 2.208 40.039 38.000 -0.282 0.000 1.233 227 I HN 0.749 nan 8.210 nan 0.000 0.427 228 Q N 5.572 125.210 119.800 -0.269 0.000 3.021 228 Q HA 0.406 4.746 4.340 -0.000 0.000 0.234 228 Q C -2.396 173.515 176.000 -0.147 0.000 0.930 228 Q CA -1.589 54.083 55.803 -0.217 0.000 0.714 228 Q CB 2.040 30.704 28.738 -0.123 0.000 1.325 228 Q HN 0.575 nan 8.270 nan 0.000 0.473 229 P HA 0.027 nan 4.420 nan 0.000 0.247 229 P C -0.686 176.602 177.300 -0.020 0.000 1.225 229 P CA 0.780 63.845 63.100 -0.059 0.000 0.768 229 P CB 0.218 31.904 31.700 -0.024 0.000 1.020 230 D N -1.245 119.140 120.400 -0.024 0.000 2.787 230 D HA 0.054 4.694 4.640 -0.000 0.000 0.215 230 D C 0.583 176.880 176.300 -0.006 0.000 1.246 230 D CA -0.459 53.539 54.000 -0.003 0.000 0.798 230 D CB 0.643 41.455 40.800 0.019 0.000 1.649 230 D HN -0.254 nan 8.370 nan 0.000 0.507 231 S N 1.483 117.181 115.700 -0.004 0.000 2.660 231 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 231 S C 1.194 175.797 174.600 0.005 0.000 0.966 231 S CA 0.712 58.910 58.200 -0.004 0.000 0.940 231 S CB -0.050 63.148 63.200 -0.004 0.000 0.773 231 S HN 0.285 nan 8.310 nan 0.000 0.535 232 S N -0.288 115.420 115.700 0.013 0.000 2.666 232 S HA 0.375 4.845 4.470 -0.000 0.000 0.239 232 S C -0.138 174.482 174.600 0.033 0.000 1.031 232 S CA -0.277 57.935 58.200 0.021 0.000 1.015 232 S CB 0.487 63.699 63.200 0.021 0.000 0.981 232 S HN 0.411 nan 8.310 nan 0.000 0.547 233 V N 2.760 122.697 119.914 0.038 0.000 2.448 233 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 233 V C -0.301 175.831 176.094 0.064 0.000 1.025 233 V CA -0.994 61.347 62.300 0.068 0.000 0.859 233 V CB 1.459 33.346 31.823 0.107 0.000 0.988 233 V HN 0.337 nan 8.190 nan 0.000 0.431 234 K N 7.801 128.249 120.400 0.081 0.000 2.453 234 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 234 K C -2.309 174.347 176.600 0.093 0.000 1.045 234 K CA -0.899 55.431 56.287 0.073 0.000 1.059 234 K CB 0.461 33.006 32.500 0.075 0.000 0.901 234 K HN 0.489 nan 8.250 nan 0.000 0.475 235 P HA -0.098 nan 4.420 nan 0.000 0.261 235 P C -1.354 175.969 177.300 0.038 0.000 1.173 235 P CA 0.584 63.651 63.100 -0.055 0.000 0.760 235 P CB 0.016 31.686 31.700 -0.051 0.000 0.783 236 Y N 0.245 120.540 120.300 -0.008 0.000 2.499 236 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 236 Y C 0.332 176.219 175.900 -0.021 0.000 0.987 236 Y CA -1.704 56.384 58.100 -0.020 0.000 1.044 236 Y CB 1.319 39.761 38.460 -0.029 0.000 1.245 236 Y HN 0.139 nan 8.280 nan 0.000 0.461 237 R N 1.557 122.163 120.500 0.176 0.000 2.694 237 R HA 0.586 4.926 4.340 -0.000 0.000 0.268 237 R C -1.091 175.278 176.300 0.116 0.000 1.061 237 R CA -0.610 55.541 56.100 0.085 0.000 1.133 237 R CB 1.292 31.602 30.300 0.017 0.000 1.020 237 R HN 0.669 nan 8.270 nan 0.000 0.475 238 V N 1.838 121.797 119.914 0.075 0.000 3.177 238 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 238 V C -1.989 174.194 176.094 0.148 0.000 1.465 238 V CA -0.837 61.525 62.300 0.103 0.000 1.020 238 V CB 2.136 34.083 31.823 0.207 0.000 1.152 238 V HN 0.709 nan 8.190 nan 0.000 0.448 239 Y N 4.158 124.539 120.300 0.134 0.000 2.326 239 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 239 Y C 0.060 176.101 175.900 0.236 0.000 1.023 239 Y CA -0.184 58.022 58.100 0.178 0.000 1.143 239 Y CB 1.216 39.817 38.460 0.235 0.000 1.183 239 Y HN 0.788 nan 8.280 nan 0.000 0.485 240 c N 5.495 124.061 118.600 -0.056 0.000 2.355 240 c HA 0.303 4.873 4.570 -0.000 0.000 0.332 240 c C -0.480 173.682 174.090 0.119 0.000 1.255 240 c CA -0.821 55.594 56.329 0.145 0.000 1.792 240 c CB 0.672 43.328 42.510 0.242 0.000 2.300 240 c HN 0.746 nan 8.230 nan 0.000 0.515 241 D N 3.073 123.649 120.400 0.293 0.000 2.329 241 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 241 D C 0.318 176.783 176.300 0.275 0.000 1.088 241 D CA -0.330 53.857 54.000 0.313 0.000 0.835 241 D CB 0.926 41.924 40.800 0.331 0.000 1.078 241 D HN 0.326 nan 8.370 nan 0.000 0.495 242 M N 2.855 122.575 119.600 0.200 0.000 2.333 242 M HA 0.160 4.640 4.480 -0.000 0.000 0.257 242 M C 0.522 176.911 176.300 0.148 0.000 1.078 242 M CA 0.077 55.466 55.300 0.149 0.000 1.005 242 M CB -0.561 32.101 32.600 0.103 0.000 1.444 242 M HN 0.227 nan 8.290 nan 0.000 0.496 243 N N 0.208 119.008 118.700 0.167 0.000 2.499 243 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 243 N C 0.096 175.691 175.510 0.142 0.000 1.034 243 N CA 0.568 53.697 53.050 0.132 0.000 0.882 243 N CB 0.071 38.622 38.487 0.107 0.000 1.125 243 N HN 0.085 nan 8.380 nan 0.000 0.436 244 T N 2.449 117.097 114.554 0.156 0.000 2.784 244 T HA 0.040 4.390 4.350 -0.000 0.000 0.291 244 T C -0.487 174.364 174.700 0.252 0.000 0.942 244 T CA 0.121 62.285 62.100 0.107 0.000 1.161 244 T CB -0.127 68.709 68.868 -0.053 0.000 0.885 244 T HN 0.214 nan 8.240 nan 0.000 0.534 245 E N 3.984 124.299 120.200 0.193 0.000 2.452 245 E HA -0.313 4.036 4.350 -0.000 0.000 0.155 245 E C 0.492 177.273 176.600 0.302 0.000 1.746 245 E CA -0.063 56.490 56.400 0.255 0.000 0.636 245 E CB -1.083 28.810 29.700 0.323 0.000 1.069 245 E HN 0.773 nan 8.360 nan 0.000 0.335 246 N N -1.402 117.400 118.700 0.171 0.000 2.900 246 N HA -0.275 4.465 4.740 -0.000 0.000 0.240 246 N C 0.754 176.315 175.510 0.085 0.000 0.953 246 N CA 1.736 54.846 53.050 0.099 0.000 0.950 246 N CB -1.334 37.185 38.487 0.054 0.000 1.102 246 N HN 0.938 nan 8.380 nan 0.000 0.593 247 G N -0.868 108.052 108.800 0.201 0.000 2.601 247 G HA2 0.101 4.061 3.960 -0.000 0.000 0.252 247 G HA3 0.101 4.061 3.960 -0.000 0.000 0.252 247 G C 0.852 175.732 174.900 -0.033 0.000 1.294 247 G CA 1.287 46.502 45.100 0.193 0.000 0.912 247 G HN 1.405 nan 8.290 nan 0.000 0.574 248 G N -2.491 106.297 108.800 -0.020 0.000 2.162 248 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 248 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 248 G C 0.485 175.309 174.900 -0.128 0.000 0.976 248 G CA 1.154 46.177 45.100 -0.130 0.000 0.655 248 G HN 1.454 nan 8.290 nan 0.000 0.533 249 W N 0.897 122.233 121.300 0.059 0.000 2.266 249 W HA 0.545 5.205 4.660 -0.000 0.000 0.317 249 W C 0.569 177.149 176.519 0.102 0.000 1.310 249 W CA -0.035 57.355 57.345 0.076 0.000 1.207 249 W CB 0.923 30.424 29.460 0.069 0.000 1.199 249 W HN 0.018 nan 8.180 nan 0.000 0.544 250 T N 3.346 118.116 114.554 0.360 0.000 2.781 250 T HA 0.239 4.589 4.350 -0.000 0.000 0.305 250 T C -0.094 174.786 174.700 0.301 0.000 1.001 250 T CA -0.698 61.571 62.100 0.283 0.000 0.950 250 T CB 0.318 69.310 68.868 0.207 0.000 0.955 250 T HN 0.077 nan 8.240 nan 0.000 0.471 251 V N 5.218 125.324 119.914 0.320 0.000 2.485 251 V HA 0.044 4.164 4.120 -0.000 0.000 0.287 251 V C 1.075 177.277 176.094 0.181 0.000 1.022 251 V CA 0.103 62.544 62.300 0.236 0.000 1.067 251 V CB 0.246 32.235 31.823 0.278 0.000 0.967 251 V HN 0.763 nan 8.190 nan 0.000 0.479 252 I N 2.738 123.319 120.570 0.019 0.000 2.927 252 I HA 0.152 4.322 4.170 -0.000 0.000 0.268 252 I C 0.833 176.765 176.117 -0.308 0.000 1.153 252 I CA 1.090 62.327 61.300 -0.106 0.000 1.459 252 I CB 0.109 38.052 38.000 -0.094 0.000 1.149 252 I HN 0.708 nan 8.210 nan 0.000 0.443 253 Q N 0.680 120.339 119.800 -0.235 0.000 2.418 253 Q HA 0.338 4.678 4.340 -0.000 0.000 0.282 253 Q C -1.809 174.076 176.000 -0.191 0.000 1.044 253 Q CA -0.548 55.203 55.803 -0.088 0.000 0.813 253 Q CB 2.298 31.300 28.738 0.441 0.000 1.428 253 Q HN 0.187 nan 8.270 nan 0.000 0.402 254 N N 1.161 119.772 118.700 -0.149 0.000 2.431 254 N HA 0.465 5.205 4.740 -0.000 0.000 0.275 254 N C -1.961 173.532 175.510 -0.028 0.000 1.091 254 N CA -0.359 52.608 53.050 -0.139 0.000 0.922 254 N CB 1.255 39.583 38.487 -0.264 0.000 1.666 254 N HN 0.444 nan 8.380 nan 0.000 0.484 255 R N 2.044 122.512 120.500 -0.053 0.000 2.575 255 R HA 0.392 4.732 4.340 -0.000 0.000 0.293 255 R C -0.151 176.139 176.300 -0.016 0.000 0.983 255 R CA -0.402 55.686 56.100 -0.019 0.000 0.887 255 R CB 1.386 31.688 30.300 0.004 0.000 1.184 255 R HN 0.918 nan 8.270 nan 0.000 0.445 256 Q N -0.546 119.219 119.800 -0.060 0.000 2.106 256 Q HA 0.141 4.481 4.340 -0.000 0.000 0.230 256 Q C -0.696 175.211 176.000 -0.156 0.000 0.720 256 Q CA -0.067 55.685 55.803 -0.085 0.000 0.899 256 Q CB 0.845 29.528 28.738 -0.093 0.000 1.232 256 Q HN 0.532 nan 8.270 nan 0.000 0.461 257 D N -0.130 120.059 120.400 -0.352 0.000 2.958 257 D HA 0.462 5.102 4.640 -0.000 0.000 0.306 257 D C 0.048 175.728 176.300 -1.034 0.000 1.226 257 D CA -0.294 53.434 54.000 -0.454 0.000 1.032 257 D CB 0.261 40.997 40.800 -0.106 0.000 1.400 257 D HN 0.043 nan 8.370 nan 0.000 0.587 258 G N -1.148 107.343 108.800 -0.515 0.000 4.144 258 G HA2 0.260 4.220 3.960 -0.000 0.000 0.297 258 G HA3 0.260 4.220 3.960 -0.000 0.000 0.297 258 G C 0.663 175.514 174.900 -0.080 0.000 1.090 258 G CA 0.191 45.074 45.100 -0.361 0.000 0.870 258 G HN 0.445 nan 8.290 nan 0.000 0.532 259 S N -0.726 114.935 115.700 -0.065 0.000 2.515 259 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 259 S C 0.582 175.207 174.600 0.043 0.000 0.987 259 S CA 0.257 58.458 58.200 0.001 0.000 0.936 259 S CB 0.119 63.320 63.200 0.002 0.000 0.766 259 S HN 0.075 nan 8.310 nan 0.000 0.528 260 V N 1.825 121.800 119.914 0.101 0.000 2.686 260 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 260 V C -0.925 175.269 176.094 0.167 0.000 1.065 260 V CA -1.148 61.222 62.300 0.116 0.000 0.894 260 V CB 1.799 33.701 31.823 0.133 0.000 1.004 260 V HN 0.216 nan 8.190 nan 0.000 0.424 261 D N 2.222 122.636 120.400 0.024 0.000 2.390 261 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 261 D C 0.014 176.265 176.300 -0.083 0.000 1.144 261 D CA 0.156 54.169 54.000 0.021 0.000 0.880 261 D CB 0.968 41.729 40.800 -0.065 0.000 1.182 261 D HN 0.373 nan 8.370 nan 0.000 0.451 262 F N 1.249 121.195 119.950 -0.007 0.000 2.678 262 F HA 0.307 4.834 4.527 -0.000 0.000 0.305 262 F C 1.759 177.593 175.800 0.056 0.000 1.090 262 F CA -0.307 57.722 58.000 0.048 0.000 1.272 262 F CB 0.800 39.933 39.000 0.221 0.000 1.060 262 F HN 0.461 nan 8.300 nan 0.000 0.576 263 G N 2.300 111.193 108.800 0.156 0.000 2.915 263 G HA2 0.373 4.333 3.960 -0.000 0.000 0.298 263 G HA3 0.373 4.333 3.960 -0.000 0.000 0.298 263 G C 0.178 175.198 174.900 0.200 0.000 0.837 263 G CA -0.368 44.855 45.100 0.206 0.000 1.752 263 G HN 0.050 nan 8.290 nan 0.000 0.526 264 R N 1.105 121.725 120.500 0.200 0.000 2.919 264 R HA 0.443 4.783 4.340 -0.000 0.000 0.260 264 R C -0.129 176.253 176.300 0.135 0.000 1.067 264 R CA -0.957 55.182 56.100 0.065 0.000 1.003 264 R CB 2.136 32.159 30.300 -0.462 0.000 1.192 264 R HN 0.267 nan 8.270 nan 0.000 0.488 265 K N 0.399 120.756 120.400 -0.072 0.000 2.140 265 K HA 0.013 4.333 4.320 -0.000 0.000 0.237 265 K C 1.034 177.721 176.600 0.146 0.000 1.045 265 K CA -0.442 55.724 56.287 -0.202 0.000 0.896 265 K CB 0.603 32.977 32.500 -0.209 0.000 1.122 265 K HN 0.543 nan 8.250 nan 0.000 0.503 266 W N 1.695 122.993 121.300 -0.004 0.000 2.321 266 W HA -0.304 4.356 4.660 -0.000 0.000 0.306 266 W C 1.282 177.916 176.519 0.191 0.000 1.217 266 W CA 2.393 59.823 57.345 0.142 0.000 1.257 266 W CB -0.202 29.314 29.460 0.093 0.000 1.145 266 W HN 0.753 nan 8.180 nan 0.000 0.509 267 D N -0.494 120.084 120.400 0.297 0.000 2.084 267 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 267 D C -0.749 175.608 176.300 0.094 0.000 0.990 267 D CA 1.898 56.010 54.000 0.186 0.000 0.826 267 D CB -1.237 39.670 40.800 0.179 0.000 0.971 267 D HN 0.004 nan 8.370 nan 0.000 0.453 268 P HA -0.120 nan 4.420 nan 0.000 0.219 268 P C 0.650 178.067 177.300 0.195 0.000 1.146 268 P CA 0.999 64.151 63.100 0.086 0.000 0.808 268 P CB -0.095 31.556 31.700 -0.082 0.000 0.779 269 Y N -0.192 120.205 120.300 0.162 0.000 2.457 269 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 269 Y C 2.386 178.233 175.900 -0.088 0.000 1.125 269 Y CA 1.080 59.268 58.100 0.148 0.000 1.254 269 Y CB -0.312 38.180 38.460 0.054 0.000 1.012 269 Y HN -0.103 nan 8.280 nan 0.000 0.555 270 K N -0.251 120.097 120.400 -0.087 0.000 2.021 270 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 270 K C 1.758 178.304 176.600 -0.090 0.000 1.047 270 K CA 1.318 57.485 56.287 -0.199 0.000 0.943 270 K CB 0.088 32.537 32.500 -0.086 0.000 0.725 270 K HN 0.141 nan 8.250 nan 0.000 0.439 271 Q N -0.024 119.766 119.800 -0.017 0.000 2.187 271 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 271 Q C 0.758 176.717 176.000 -0.068 0.000 0.957 271 Q CA 1.040 56.824 55.803 -0.032 0.000 0.857 271 Q CB 0.315 29.058 28.738 0.009 0.000 0.929 271 Q HN 0.530 nan 8.270 nan 0.000 0.453 272 G N 1.057 109.849 108.800 -0.013 0.000 2.629 272 G HA2 0.031 3.990 3.960 -0.000 0.000 0.686 272 G HA3 0.031 3.990 3.960 -0.000 0.000 0.686 272 G C -0.749 174.136 174.900 -0.024 0.000 1.232 272 G CA -0.431 44.596 45.100 -0.122 0.000 0.803 272 G HN 0.237 nan 8.290 nan 0.000 0.638 273 F N -1.411 118.503 119.950 -0.061 0.000 2.831 273 F HA 0.944 5.471 4.527 -0.000 0.000 0.318 273 F C 0.797 176.550 175.800 -0.079 0.000 1.174 273 F CA -0.208 57.722 58.000 -0.116 0.000 0.918 273 F CB 0.849 39.718 39.000 -0.217 0.000 1.364 273 F HN 2.524 nan 8.300 nan 0.000 0.475 274 G N 1.008 109.940 108.800 0.221 0.000 2.627 274 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 274 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 274 G C -1.974 172.969 174.900 0.072 0.000 1.331 274 G CA -0.712 44.475 45.100 0.145 0.000 0.891 274 G HN 0.971 nan 8.290 nan 0.000 0.539 275 N N 0.010 118.766 118.700 0.093 0.000 2.392 275 N HA 0.418 5.158 4.740 -0.000 0.000 0.283 275 N C 1.346 176.869 175.510 0.021 0.000 1.003 275 N CA -0.164 52.906 53.050 0.034 0.000 0.892 275 N CB 1.988 40.501 38.487 0.044 0.000 1.193 275 N HN 0.385 nan 8.380 nan 0.000 0.487 276 V N 0.947 120.767 119.914 -0.157 0.000 2.427 276 V HA 0.028 4.148 4.120 -0.000 0.000 0.248 276 V C 0.912 177.015 176.094 0.015 0.000 1.051 276 V CA 1.595 63.701 62.300 -0.323 0.000 1.048 276 V CB -0.450 31.182 31.823 -0.318 0.000 0.666 276 V HN 0.860 nan 8.190 nan 0.000 0.456 277 A N -0.998 121.846 122.820 0.040 0.000 2.567 277 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 277 A C -0.415 177.195 177.584 0.044 0.000 1.048 277 A CA 0.170 52.262 52.037 0.093 0.000 0.661 277 A CB 1.254 20.394 19.000 0.234 0.000 1.288 277 A HN 0.263 nan 8.150 nan 0.000 0.424 278 T N -0.801 113.771 114.554 0.031 0.000 2.906 278 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 278 T C -0.337 174.349 174.700 -0.023 0.000 1.061 278 T CA -0.775 61.325 62.100 -0.000 0.000 1.000 278 T CB 0.996 69.858 68.868 -0.010 0.000 1.103 278 T HN 0.672 nan 8.240 nan 0.000 0.486 279 N N 1.027 119.699 118.700 -0.048 0.000 2.395 279 N HA 0.216 4.956 4.740 -0.000 0.000 0.246 279 N C 0.501 175.938 175.510 -0.121 0.000 1.246 279 N CA 0.007 52.996 53.050 -0.101 0.000 0.879 279 N CB 0.242 38.678 38.487 -0.085 0.000 1.098 279 N HN 0.715 nan 8.380 nan 0.000 0.444 280 T N 0.405 114.833 114.554 -0.210 0.000 3.332 280 T HA 0.034 4.384 4.350 -0.000 0.000 0.246 280 T C -0.883 173.732 174.700 -0.142 0.000 0.943 280 T CA -0.509 61.483 62.100 -0.181 0.000 0.922 280 T CB -1.332 67.378 68.868 -0.264 0.000 1.086 280 T HN 0.738 nan 8.240 nan 0.000 0.590 281 D N 0.913 121.249 120.400 -0.106 0.000 6.368 281 D HA -0.138 4.502 4.640 -0.000 0.000 0.115 281 D C 1.091 177.353 176.300 -0.063 0.000 0.928 281 D CA 1.388 55.346 54.000 -0.071 0.000 0.877 281 D CB -1.112 39.660 40.800 -0.047 0.000 1.330 281 D HN 0.528 nan 8.370 nan 0.000 0.733 282 G N 1.636 110.407 108.800 -0.049 0.000 2.279 282 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 282 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 282 G C 0.053 174.939 174.900 -0.023 0.000 1.015 282 G CA 0.357 45.441 45.100 -0.026 0.000 0.621 282 G HN 0.774 nan 8.290 nan 0.000 0.506 283 K N 1.301 121.652 120.400 -0.082 0.000 2.159 283 K HA 0.369 4.689 4.320 -0.000 0.000 0.266 283 K C 0.735 177.282 176.600 -0.088 0.000 0.975 283 K CA -0.215 56.008 56.287 -0.107 0.000 0.865 283 K CB 1.035 33.258 32.500 -0.462 0.000 1.087 283 K HN 0.653 nan 8.250 nan 0.000 0.446 284 N N 1.389 120.146 118.700 0.095 0.000 2.362 284 N HA -0.012 4.728 4.740 -0.000 0.000 0.211 284 N C -0.564 175.047 175.510 0.168 0.000 1.170 284 N CA -0.252 52.857 53.050 0.097 0.000 0.828 284 N CB -0.190 38.357 38.487 0.099 0.000 1.034 284 N HN 0.449 nan 8.380 nan 0.000 0.475 285 Y N -2.344 117.943 120.300 -0.023 0.000 2.576 285 Y HA 0.567 5.117 4.550 -0.000 0.000 0.346 285 Y C -0.740 175.144 175.900 -0.026 0.000 1.018 285 Y CA -2.313 55.764 58.100 -0.039 0.000 1.050 285 Y CB 0.552 38.973 38.460 -0.065 0.000 1.280 285 Y HN -0.135 nan 8.280 nan 0.000 0.474 286 c N 2.720 121.335 118.600 0.025 0.000 2.183 286 c HA 0.427 4.997 4.570 -0.000 0.000 0.409 286 c C 1.650 175.777 174.090 0.061 0.000 1.022 286 c CA 0.132 56.455 56.329 -0.010 0.000 1.367 286 c CB -1.052 41.479 42.510 0.035 0.000 1.650 286 c HN 1.146 nan 8.230 nan 0.000 0.499 287 G N 1.674 110.444 108.800 -0.050 0.000 2.813 287 G HA2 0.126 4.086 3.960 -0.000 0.000 0.209 287 G HA3 0.126 4.086 3.960 -0.000 0.000 0.209 287 G C 0.423 175.483 174.900 0.265 0.000 1.150 287 G CA 0.274 45.441 45.100 0.113 0.000 0.785 287 G HN 0.634 nan 8.290 nan 0.000 0.535 288 L N 2.173 123.494 121.223 0.163 0.000 2.296 288 L HA 0.373 4.713 4.340 -0.000 0.000 0.286 288 L C -2.077 174.789 176.870 -0.007 0.000 1.023 288 L CA -2.277 52.606 54.840 0.072 0.000 0.812 288 L CB 2.600 44.656 42.059 -0.006 0.000 1.223 288 L HN -0.083 nan 8.230 nan 0.000 0.421 289 P HA 0.198 nan 4.420 nan 0.000 0.278 289 P C -0.435 176.775 177.300 -0.150 0.000 1.238 289 P CA -0.157 62.626 63.100 -0.528 0.000 0.794 289 P CB 1.829 32.867 31.700 -1.104 0.000 0.955 290 G N 1.572 110.386 108.800 0.022 0.000 2.828 290 G HA2 0.363 4.322 3.960 -0.000 0.000 0.244 290 G HA3 0.363 4.322 3.960 -0.000 0.000 0.244 290 G C -0.850 174.143 174.900 0.155 0.000 1.365 290 G CA -0.626 44.522 45.100 0.080 0.000 1.041 290 G HN 0.476 nan 8.290 nan 0.000 0.560 291 E N -0.352 119.958 120.200 0.183 0.000 2.191 291 E HA 0.516 4.866 4.350 -0.000 0.000 0.278 291 E C -1.371 175.437 176.600 0.347 0.000 0.972 291 E CA -0.293 56.255 56.400 0.247 0.000 0.804 291 E CB 1.809 31.689 29.700 0.300 0.000 1.110 291 E HN 0.548 nan 8.360 nan 0.000 0.394 292 Y N -0.726 119.705 120.300 0.217 0.000 2.779 292 Y HA 0.420 4.970 4.550 -0.000 0.000 0.340 292 Y C -2.009 173.929 175.900 0.063 0.000 1.252 292 Y CA -1.360 56.733 58.100 -0.012 0.000 1.072 292 Y CB 1.192 39.610 38.460 -0.070 0.000 1.343 292 Y HN 0.639 nan 8.280 nan 0.000 0.450 293 W N 4.665 125.765 121.300 -0.334 0.000 2.387 293 W HA 0.461 5.121 4.660 -0.000 0.000 0.285 293 W C -1.635 174.745 176.519 -0.231 0.000 1.011 293 W CA -0.981 56.163 57.345 -0.334 0.000 1.576 293 W CB 1.283 30.347 29.460 -0.661 0.000 1.540 293 W HN 0.823 nan 8.180 nan 0.000 0.383 294 L N 4.347 125.480 121.223 -0.150 0.000 2.720 294 L HA 0.091 4.431 4.340 -0.000 0.000 0.289 294 L C 1.379 177.922 176.870 -0.545 0.000 1.232 294 L CA 1.588 56.273 54.840 -0.259 0.000 0.915 294 L CB 0.156 42.141 42.059 -0.123 0.000 1.184 294 L HN 0.513 nan 8.230 nan 0.000 0.491 295 G N 4.289 112.863 108.800 -0.376 0.000 2.552 295 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.228 295 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.228 295 G C 0.832 175.504 174.900 -0.380 0.000 1.150 295 G CA 0.571 45.487 45.100 -0.305 0.000 0.857 295 G HN 0.996 nan 8.290 nan 0.000 0.512 296 N N 0.583 119.073 118.700 -0.350 0.000 2.106 296 N HA -0.131 4.608 4.740 -0.000 0.000 0.188 296 N C 1.619 176.919 175.510 -0.350 0.000 1.029 296 N CA 0.974 53.677 53.050 -0.578 0.000 0.848 296 N CB 0.005 37.635 38.487 -1.428 0.000 1.007 296 N HN 0.563 nan 8.380 nan 0.000 0.423 297 D N 1.253 121.550 120.400 -0.171 0.000 2.103 297 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 297 D C 1.680 177.964 176.300 -0.027 0.000 0.997 297 D CA 1.323 55.360 54.000 0.062 0.000 0.833 297 D CB -0.117 40.720 40.800 0.061 0.000 0.961 297 D HN 0.255 nan 8.370 nan 0.000 0.447 298 K N 0.127 120.441 120.400 -0.143 0.000 2.211 298 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 298 K C 2.281 178.830 176.600 -0.085 0.000 1.047 298 K CA 0.602 56.788 56.287 -0.167 0.000 0.935 298 K CB 0.037 32.253 32.500 -0.474 0.000 0.728 298 K HN 0.263 nan 8.250 nan 0.000 0.452 299 I N 0.031 120.517 120.570 -0.140 0.000 2.333 299 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 299 I C 2.603 178.690 176.117 -0.050 0.000 1.106 299 I CA 0.631 61.872 61.300 -0.099 0.000 1.411 299 I CB -0.230 37.663 38.000 -0.179 0.000 1.082 299 I HN 0.120 nan 8.210 nan 0.000 0.420 300 S N 0.452 116.143 115.700 -0.015 0.000 2.348 300 S HA -0.267 4.203 4.470 -0.000 0.000 0.221 300 S C 2.113 176.713 174.600 0.001 0.000 1.033 300 S CA 1.671 59.884 58.200 0.021 0.000 1.010 300 S CB -0.299 62.996 63.200 0.159 0.000 0.891 300 S HN 0.399 nan 8.310 nan 0.000 0.442 301 Q N 0.544 120.362 119.800 0.029 0.000 2.030 301 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 301 Q C 2.325 178.342 176.000 0.030 0.000 0.986 301 Q CA 1.774 57.598 55.803 0.036 0.000 0.843 301 Q CB -0.688 28.088 28.738 0.062 0.000 0.904 301 Q HN 0.634 nan 8.270 nan 0.000 0.420 302 L N 0.818 122.068 121.223 0.045 0.000 2.081 302 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 302 L C 2.578 179.456 176.870 0.013 0.000 1.080 302 L CA 2.037 56.910 54.840 0.055 0.000 0.754 302 L CB -0.415 41.699 42.059 0.091 0.000 0.893 302 L HN 0.466 nan 8.230 nan 0.000 0.433 303 T N -4.085 110.440 114.554 -0.048 0.000 3.023 303 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 303 T C 1.636 176.281 174.700 -0.091 0.000 1.093 303 T CA 0.298 62.330 62.100 -0.114 0.000 1.129 303 T CB -0.199 68.471 68.868 -0.329 0.000 0.899 303 T HN 0.262 nan 8.240 nan 0.000 0.491 304 R N 0.155 120.619 120.500 -0.060 0.000 2.555 304 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 304 R C 1.147 177.434 176.300 -0.022 0.000 1.089 304 R CA -0.134 55.939 56.100 -0.044 0.000 1.126 304 R CB -0.197 30.083 30.300 -0.033 0.000 1.250 304 R HN 0.429 nan 8.270 nan 0.000 0.551 305 M N -0.596 118.996 119.600 -0.012 0.000 2.428 305 M HA 0.170 4.649 4.480 -0.000 0.000 0.239 305 M C 0.653 176.943 176.300 -0.016 0.000 1.121 305 M CA 0.109 55.411 55.300 0.003 0.000 1.019 305 M CB 1.113 33.728 32.600 0.026 0.000 1.485 305 M HN 0.349 nan 8.290 nan 0.000 0.484 306 G N 0.518 109.293 108.800 -0.041 0.000 2.350 306 G HA2 0.044 4.004 3.960 -0.000 0.000 0.282 306 G HA3 0.044 4.004 3.960 -0.000 0.000 0.282 306 G C -3.124 171.732 174.900 -0.073 0.000 1.314 306 G CA -1.209 43.837 45.100 -0.089 0.000 0.915 306 G HN -0.029 nan 8.290 nan 0.000 0.499 307 P HA 0.372 nan 4.420 nan 0.000 0.266 307 P C -0.562 176.773 177.300 0.058 0.000 1.195 307 P CA 0.634 63.724 63.100 -0.016 0.000 0.768 307 P CB 0.899 32.637 31.700 0.064 0.000 0.838 308 T N 1.621 116.207 114.554 0.053 0.000 3.071 308 T HA 0.278 4.628 4.350 -0.000 0.000 0.311 308 T C -0.380 174.432 174.700 0.186 0.000 1.042 308 T CA -0.712 61.469 62.100 0.135 0.000 1.028 308 T CB 1.273 70.199 68.868 0.097 0.000 1.068 308 T HN 0.454 nan 8.240 nan 0.000 0.451 309 E N 2.463 122.829 120.200 0.277 0.000 2.248 309 E HA 0.721 5.071 4.350 -0.000 0.000 0.272 309 E C -0.946 175.927 176.600 0.454 0.000 1.008 309 E CA -1.102 55.520 56.400 0.370 0.000 0.856 309 E CB 1.559 31.589 29.700 0.551 0.000 1.120 309 E HN 0.328 nan 8.360 nan 0.000 0.397 310 L N 2.912 124.353 121.223 0.364 0.000 2.362 310 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 310 L C -1.725 175.080 176.870 -0.110 0.000 0.998 310 L CA -0.964 53.960 54.840 0.139 0.000 0.820 310 L CB 1.723 43.643 42.059 -0.231 0.000 1.270 310 L HN 0.696 nan 8.230 nan 0.000 0.415 311 L N 6.332 127.361 121.223 -0.323 0.000 2.333 311 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 311 L C -1.349 175.266 176.870 -0.426 0.000 1.004 311 L CA -0.055 54.395 54.840 -0.649 0.000 0.820 311 L CB 1.295 42.540 42.059 -1.357 0.000 1.247 311 L HN 0.606 nan 8.230 nan 0.000 0.416 312 I N 4.805 125.188 120.570 -0.312 0.000 2.382 312 I HA 0.411 4.580 4.170 -0.000 0.000 0.286 312 I C -0.307 175.586 176.117 -0.374 0.000 1.002 312 I CA -0.400 60.730 61.300 -0.284 0.000 1.135 312 I CB 1.568 39.438 38.000 -0.217 0.000 1.288 312 I HN 0.673 nan 8.210 nan 0.000 0.448 313 E N 7.366 127.357 120.200 -0.349 0.000 2.264 313 E HA 0.826 5.176 4.350 -0.000 0.000 0.260 313 E C -0.691 175.713 176.600 -0.327 0.000 0.961 313 E CA -0.951 55.236 56.400 -0.354 0.000 0.834 313 E CB 2.501 32.019 29.700 -0.303 0.000 1.230 313 E HN 0.529 nan 8.360 nan 0.000 0.412 314 M N -0.635 118.769 119.600 -0.327 0.000 2.694 314 M HA 0.482 4.962 4.480 -0.000 0.000 0.276 314 M C -1.868 174.318 176.300 -0.191 0.000 1.167 314 M CA -0.832 54.329 55.300 -0.230 0.000 0.849 314 M CB 2.318 34.784 32.600 -0.224 0.000 1.705 314 M HN 0.496 nan 8.290 nan 0.000 0.504 315 E N 1.743 121.926 120.200 -0.028 0.000 2.308 315 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 315 E C -1.792 174.928 176.600 0.201 0.000 0.890 315 E CA -0.621 55.816 56.400 0.061 0.000 0.754 315 E CB 2.243 31.919 29.700 -0.039 0.000 1.207 315 E HN 0.777 nan 8.360 nan 0.000 0.426 316 D N 1.914 122.532 120.400 0.364 0.000 2.451 316 D HA 0.060 4.700 4.640 -0.000 0.000 0.259 316 D C 0.020 176.447 176.300 0.213 0.000 1.201 316 D CA -0.409 53.802 54.000 0.352 0.000 1.028 316 D CB 0.249 41.140 40.800 0.151 0.000 1.095 316 D HN 0.562 nan 8.370 nan 0.000 0.539 317 W N -0.658 120.757 121.300 0.192 0.000 3.446 317 W HA 0.268 4.928 4.660 -0.000 0.000 0.298 317 W C 1.194 177.741 176.519 0.048 0.000 1.299 317 W CA -0.140 57.232 57.345 0.046 0.000 1.686 317 W CB -0.070 29.357 29.460 -0.054 0.000 1.046 317 W HN 0.341 nan 8.180 nan 0.000 0.746 318 K N -1.619 118.911 120.400 0.216 0.000 2.511 318 K HA 0.324 4.644 4.320 -0.000 0.000 0.209 318 K C 1.527 178.185 176.600 0.097 0.000 1.301 318 K CA 0.642 57.017 56.287 0.145 0.000 0.967 318 K CB 1.486 34.059 32.500 0.123 0.000 1.109 318 K HN 0.052 nan 8.250 nan 0.000 0.561 319 G N 1.383 110.238 108.800 0.092 0.000 2.624 319 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.190 319 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.190 319 G C -0.719 174.226 174.900 0.075 0.000 1.008 319 G CA -0.536 44.600 45.100 0.061 0.000 0.731 319 G HN 0.137 nan 8.290 nan 0.000 0.478 320 D N 2.066 122.547 120.400 0.135 0.000 2.417 320 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 320 D C 0.483 176.872 176.300 0.148 0.000 1.166 320 D CA 0.629 54.734 54.000 0.176 0.000 0.881 320 D CB 1.036 42.018 40.800 0.304 0.000 1.164 320 D HN 0.346 nan 8.370 nan 0.000 0.467 321 K N 0.685 121.075 120.400 -0.017 0.000 2.208 321 K HA 0.708 5.028 4.320 -0.000 0.000 0.247 321 K C -0.640 175.742 176.600 -0.363 0.000 0.953 321 K CA -1.091 55.087 56.287 -0.182 0.000 0.837 321 K CB 2.165 34.576 32.500 -0.148 0.000 1.131 321 K HN 0.285 nan 8.250 nan 0.000 0.431 322 V N -1.150 118.411 119.914 -0.588 0.000 3.012 322 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 322 V C -1.306 174.453 176.094 -0.559 0.000 1.166 322 V CA -1.156 60.743 62.300 -0.667 0.000 0.974 322 V CB 1.846 32.948 31.823 -1.202 0.000 1.040 322 V HN 0.597 nan 8.190 nan 0.000 0.428 323 K N 1.685 121.830 120.400 -0.424 0.000 2.280 323 K HA 1.007 5.327 4.320 -0.000 0.000 0.234 323 K C -0.505 175.893 176.600 -0.337 0.000 1.028 323 K CA -0.064 56.002 56.287 -0.367 0.000 0.882 323 K CB 2.071 34.413 32.500 -0.264 0.000 1.194 323 K HN 1.466 nan 8.250 nan 0.000 0.458 324 A N 1.293 123.955 122.820 -0.263 0.000 2.604 324 A HA 0.296 4.615 4.320 -0.000 0.000 0.285 324 A C -1.815 175.778 177.584 0.016 0.000 1.095 324 A CA -0.537 51.443 52.037 -0.095 0.000 0.842 324 A CB 0.245 19.262 19.000 0.029 0.000 1.385 324 A HN 0.581 nan 8.150 nan 0.000 0.404 325 H N 1.693 120.641 119.070 -0.203 0.000 2.467 325 H HA 0.604 5.160 4.556 -0.000 0.000 0.326 325 H C -1.772 173.479 175.328 -0.129 0.000 1.094 325 H CA -0.419 55.585 56.048 -0.074 0.000 1.253 325 H CB 0.875 30.575 29.762 -0.104 0.000 1.439 325 H HN 0.523 nan 8.280 nan 0.000 0.479 326 Y N 2.975 123.514 120.300 0.399 0.000 2.686 326 Y HA 0.215 4.765 4.550 -0.000 0.000 0.331 326 Y C 1.495 177.558 175.900 0.273 0.000 0.996 326 Y CA -0.491 57.765 58.100 0.260 0.000 1.293 326 Y CB 1.632 40.177 38.460 0.141 0.000 1.092 326 Y HN 0.889 nan 8.280 nan 0.000 0.524 327 G N 1.852 110.770 108.800 0.195 0.000 2.516 327 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.221 327 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.221 327 G C 0.690 175.490 174.900 -0.167 0.000 1.107 327 G CA 0.834 45.911 45.100 -0.038 0.000 0.747 327 G HN 0.768 nan 8.290 nan 0.000 0.567 328 G N -0.956 107.865 108.800 0.035 0.000 2.683 328 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 328 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 328 G C -1.912 173.120 174.900 0.220 0.000 1.432 328 G CA -0.672 44.443 45.100 0.024 0.000 0.978 328 G HN 0.181 nan 8.290 nan 0.000 0.513 329 F N 2.504 122.448 119.950 -0.011 0.000 2.605 329 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 329 F C -0.543 175.234 175.800 -0.039 0.000 1.159 329 F CA -0.731 57.254 58.000 -0.026 0.000 0.999 329 F CB 2.277 41.275 39.000 -0.003 0.000 1.258 329 F HN 0.702 nan 8.300 nan 0.000 0.464 330 T N 3.405 117.595 114.554 -0.608 0.000 2.883 330 T HA 0.811 5.161 4.350 -0.000 0.000 0.301 330 T C -2.198 172.124 174.700 -0.630 0.000 1.158 330 T CA -0.652 61.085 62.100 -0.606 0.000 1.007 330 T CB 1.673 70.394 68.868 -0.245 0.000 1.186 330 T HN 0.610 nan 8.240 nan 0.000 0.499 331 V N 3.849 123.510 119.914 -0.421 0.000 2.532 331 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 331 V C -0.189 175.906 176.094 0.002 0.000 1.036 331 V CA -1.012 61.188 62.300 -0.168 0.000 0.876 331 V CB 1.486 33.254 31.823 -0.092 0.000 1.012 331 V HN 0.943 nan 8.190 nan 0.000 0.432 332 Q N 2.678 122.512 119.800 0.057 0.000 2.726 332 Q HA 0.073 4.413 4.340 -0.000 0.000 0.242 332 Q C 0.522 176.564 176.000 0.069 0.000 1.130 332 Q CA 0.257 56.094 55.803 0.057 0.000 1.031 332 Q CB 0.418 29.199 28.738 0.071 0.000 1.326 332 Q HN 0.990 nan 8.270 nan 0.000 0.572 333 N N -1.019 117.670 118.700 -0.019 0.000 2.328 333 N HA -0.051 4.689 4.740 -0.000 0.000 0.277 333 N C 0.728 175.945 175.510 -0.489 0.000 1.286 333 N CA -0.036 52.948 53.050 -0.110 0.000 0.949 333 N CB 0.292 38.743 38.487 -0.061 0.000 1.136 333 N HN 0.677 nan 8.380 nan 0.000 0.550 334 E N -1.051 118.766 120.200 -0.639 0.000 2.106 334 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 334 E C 1.723 178.144 176.600 -0.298 0.000 0.984 334 E CA 1.075 56.996 56.400 -0.798 0.000 0.806 334 E CB -0.387 29.167 29.700 -0.244 0.000 0.750 334 E HN 0.657 nan 8.360 nan 0.000 0.458 335 A N 1.031 123.746 122.820 -0.174 0.000 2.019 335 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 335 A C 1.580 179.085 177.584 -0.131 0.000 1.164 335 A CA 1.279 53.248 52.037 -0.114 0.000 0.644 335 A CB -0.273 18.685 19.000 -0.070 0.000 0.805 335 A HN 0.259 nan 8.150 nan 0.000 0.449 336 N N -0.322 118.297 118.700 -0.134 0.000 2.251 336 N HA 0.098 4.838 4.740 -0.000 0.000 0.217 336 N C -0.501 174.953 175.510 -0.095 0.000 1.124 336 N CA 0.215 53.215 53.050 -0.082 0.000 0.843 336 N CB 0.274 38.767 38.487 0.011 0.000 1.024 336 N HN 0.461 nan 8.380 nan 0.000 0.501 337 K N -0.202 120.111 120.400 -0.145 0.000 3.088 337 K HA -0.245 4.075 4.320 -0.000 0.000 0.273 337 K C -0.757 176.076 176.600 0.387 0.000 1.111 337 K CA 0.355 56.691 56.287 0.081 0.000 0.803 337 K CB -2.017 30.295 32.500 -0.313 0.000 1.226 337 K HN 0.229 nan 8.250 nan 0.000 0.485 338 Y N -1.847 118.626 120.300 0.288 0.000 3.978 338 Y HA -0.334 4.216 4.550 -0.000 0.000 0.219 338 Y C 0.916 177.097 175.900 0.468 0.000 1.153 338 Y CA 1.433 59.700 58.100 0.278 0.000 1.718 338 Y CB -2.286 36.247 38.460 0.120 0.000 1.541 338 Y HN 0.560 nan 8.280 nan 0.000 0.640 339 Q N 1.164 121.297 119.800 0.554 0.000 2.398 339 Q HA 0.072 4.412 4.340 -0.000 0.000 0.329 339 Q C 0.500 176.617 176.000 0.195 0.000 1.079 339 Q CA 0.313 56.428 55.803 0.520 0.000 1.041 339 Q CB 0.330 29.365 28.738 0.496 0.000 1.084 339 Q HN 0.625 nan 8.270 nan 0.000 0.386 340 I N 2.572 123.077 120.570 -0.109 0.000 2.970 340 I HA 0.391 4.561 4.170 -0.000 0.000 0.310 340 I C -0.658 175.325 176.117 -0.223 0.000 1.010 340 I CA -0.102 60.927 61.300 -0.451 0.000 1.228 340 I CB 1.471 38.654 38.000 -1.363 0.000 1.433 340 I HN 0.713 nan 8.210 nan 0.000 0.573 341 S N 4.255 119.861 115.700 -0.158 0.000 2.586 341 S HA 0.533 5.002 4.470 -0.000 0.000 0.296 341 S C -1.287 173.344 174.600 0.051 0.000 1.120 341 S CA -0.491 57.677 58.200 -0.054 0.000 0.927 341 S CB 0.695 63.868 63.200 -0.044 0.000 1.114 341 S HN 0.709 nan 8.310 nan 0.000 0.453 342 V N 2.267 122.230 119.914 0.082 0.000 3.160 342 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 342 V C -0.837 175.385 176.094 0.213 0.000 1.181 342 V CA -0.852 61.564 62.300 0.193 0.000 1.047 342 V CB 1.908 33.835 31.823 0.172 0.000 1.068 342 V HN 1.070 nan 8.190 nan 0.000 0.441 343 N N -0.464 118.394 118.700 0.263 0.000 3.261 343 N HA 0.306 5.046 4.740 -0.000 0.000 0.248 343 N C -1.356 174.235 175.510 0.134 0.000 1.498 343 N CA -0.807 52.346 53.050 0.171 0.000 0.884 343 N CB 1.608 40.143 38.487 0.079 0.000 1.428 343 N HN 0.835 nan 8.380 nan 0.000 0.517 344 K N 0.038 120.475 120.400 0.062 0.000 5.393 344 K HA -0.267 4.053 4.320 -0.000 0.000 0.381 344 K C -1.526 175.053 176.600 -0.036 0.000 1.015 344 K CA 0.426 56.717 56.287 0.006 0.000 1.190 344 K CB -1.432 31.043 32.500 -0.042 0.000 1.752 344 K HN 0.581 nan 8.250 nan 0.000 0.409 345 Y N 1.908 122.087 120.300 -0.202 0.000 2.320 345 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 345 Y C 0.672 176.444 175.900 -0.214 0.000 1.055 345 Y CA -0.397 57.482 58.100 -0.367 0.000 1.143 345 Y CB 0.910 39.127 38.460 -0.404 0.000 1.193 345 Y HN 0.358 nan 8.280 nan 0.000 0.477 346 R N 2.671 122.568 120.500 -1.006 0.000 2.893 346 R HA 0.671 5.011 4.340 -0.000 0.000 0.108 346 R C -0.008 175.664 176.300 -1.047 0.000 0.889 346 R CA -0.646 54.988 56.100 -0.777 0.000 0.627 346 R CB -0.018 30.055 30.300 -0.378 0.000 0.778 346 R HN 1.005 nan 8.270 nan 0.000 0.360 347 G N 0.047 108.550 108.800 -0.496 0.000 2.939 347 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.278 347 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.278 347 G C 0.053 174.794 174.900 -0.264 0.000 1.487 347 G CA 0.207 45.091 45.100 -0.360 0.000 0.935 347 G HN 0.656 nan 8.290 nan 0.000 0.553 348 T N -3.066 111.377 114.554 -0.185 0.000 3.313 348 T HA 0.730 5.080 4.350 -0.000 0.000 0.263 348 T C 0.979 175.596 174.700 -0.137 0.000 0.983 348 T CA 0.620 62.655 62.100 -0.108 0.000 0.963 348 T CB 0.768 69.561 68.868 -0.125 0.000 1.141 348 T HN 2.022 nan 8.240 nan 0.000 0.526 349 A N 0.372 123.165 122.820 -0.043 0.000 2.427 349 A HA 0.823 5.143 4.320 -0.000 0.000 0.225 349 A C 1.164 179.000 177.584 0.419 0.000 1.257 349 A CA 0.015 52.021 52.037 -0.052 0.000 0.985 349 A CB 0.171 18.903 19.000 -0.447 0.000 1.136 349 A HN 1.676 nan 8.150 nan 0.000 0.538 350 G N 0.271 109.383 108.800 0.519 0.000 3.434 350 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 350 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 350 G C -0.475 174.657 174.900 0.387 0.000 1.099 350 G CA -0.154 45.216 45.100 0.450 0.000 0.931 350 G HN 0.555 nan 8.290 nan 0.000 0.520 351 N N 1.594 120.073 118.700 -0.368 0.000 2.670 351 N HA 0.315 5.055 4.740 -0.000 0.000 0.296 351 N C 1.747 177.221 175.510 -0.060 0.000 1.216 351 N CA 0.510 53.210 53.050 -0.584 0.000 1.123 351 N CB -0.018 37.639 38.487 -1.383 0.000 1.459 351 N HN 0.839 nan 8.380 nan 0.000 0.509 352 A N 3.557 126.463 122.820 0.143 0.000 1.854 352 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 352 A C 2.048 179.674 177.584 0.069 0.000 1.192 352 A CA 0.705 52.711 52.037 -0.052 0.000 0.611 352 A CB -0.376 18.333 19.000 -0.485 0.000 0.832 352 A HN 0.637 nan 8.150 nan 0.000 0.442 353 L N -1.242 120.128 121.223 0.245 0.000 2.089 353 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 353 L C 2.818 179.785 176.870 0.160 0.000 1.079 353 L CA 1.860 56.863 54.840 0.272 0.000 0.758 353 L CB -0.626 41.510 42.059 0.127 0.000 0.891 353 L HN 0.475 nan 8.230 nan 0.000 0.433 354 M N -1.009 118.691 119.600 0.168 0.000 2.384 354 M HA -0.035 4.445 4.480 -0.000 0.000 0.258 354 M C 0.738 177.031 176.300 -0.012 0.000 1.130 354 M CA 1.082 56.428 55.300 0.077 0.000 1.187 354 M CB -0.084 32.571 32.600 0.091 0.000 1.307 354 M HN 0.125 nan 8.290 nan 0.000 0.468 355 D N 1.101 121.469 120.400 -0.053 0.000 2.460 355 D HA 0.286 4.926 4.640 -0.000 0.000 0.229 355 D C 0.904 177.155 176.300 -0.082 0.000 1.170 355 D CA 0.302 54.259 54.000 -0.073 0.000 0.827 355 D CB -0.371 40.373 40.800 -0.093 0.000 0.973 355 D HN 0.448 nan 8.370 nan 0.000 0.496 356 G N 1.316 110.058 108.800 -0.097 0.000 2.682 356 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.256 356 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.256 356 G C 0.105 174.934 174.900 -0.117 0.000 1.333 356 G CA -0.335 44.686 45.100 -0.133 0.000 0.904 356 G HN 0.565 nan 8.290 nan 0.000 0.569 357 A N -0.339 122.403 122.820 -0.129 0.000 2.409 357 A HA 0.626 4.946 4.320 -0.000 0.000 0.267 357 A C 1.656 179.198 177.584 -0.071 0.000 1.127 357 A CA 1.137 53.109 52.037 -0.108 0.000 0.795 357 A CB 0.381 19.302 19.000 -0.132 0.000 1.061 357 A HN 2.304 nan 8.150 nan 0.000 0.502 358 S N 1.593 117.269 115.700 -0.039 0.000 2.595 358 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 358 S C 0.975 175.566 174.600 -0.016 0.000 0.974 358 S CA 1.073 59.262 58.200 -0.018 0.000 0.942 358 S CB -0.321 62.888 63.200 0.015 0.000 0.766 358 S HN 0.853 nan 8.310 nan 0.000 0.536 359 Q N 1.125 120.909 119.800 -0.027 0.000 2.188 359 Q HA 0.410 4.750 4.340 -0.000 0.000 0.212 359 Q C -0.143 175.833 176.000 -0.039 0.000 0.846 359 Q CA -0.422 55.366 55.803 -0.025 0.000 0.989 359 Q CB -0.328 28.399 28.738 -0.018 0.000 1.114 359 Q HN 0.730 nan 8.270 nan 0.000 0.488 360 L N -2.050 119.142 121.223 -0.050 0.000 2.482 360 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 360 L C -0.764 176.075 176.870 -0.052 0.000 0.967 360 L CA -1.230 53.576 54.840 -0.057 0.000 0.851 360 L CB 1.355 43.367 42.059 -0.078 0.000 1.242 360 L HN -0.094 nan 8.230 nan 0.000 0.404 361 M N 2.789 122.363 119.600 -0.043 0.000 2.198 361 M HA 0.734 5.214 4.480 -0.000 0.000 0.315 361 M C 0.988 177.263 176.300 -0.041 0.000 1.134 361 M CA 1.803 57.081 55.300 -0.038 0.000 1.171 361 M CB 0.914 33.496 32.600 -0.030 0.000 1.413 361 M HN 0.996 nan 8.290 nan 0.000 0.467 362 G N 2.869 111.647 108.800 -0.037 0.000 2.601 362 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 362 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 362 G C 0.433 175.307 174.900 -0.043 0.000 1.294 362 G CA 0.381 45.460 45.100 -0.036 0.000 0.912 362 G HN 0.845 nan 8.290 nan 0.000 0.574 363 E N 0.327 120.503 120.200 -0.041 0.000 2.147 363 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 363 E C 2.372 178.935 176.600 -0.063 0.000 1.005 363 E CA 1.351 57.724 56.400 -0.045 0.000 0.810 363 E CB -0.196 29.482 29.700 -0.037 0.000 0.736 363 E HN 0.445 nan 8.360 nan 0.000 0.460 364 N N 0.657 119.316 118.700 -0.068 0.000 2.137 364 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 364 N C 1.675 177.124 175.510 -0.101 0.000 1.017 364 N CA 0.990 53.986 53.050 -0.090 0.000 0.859 364 N CB -0.317 38.119 38.487 -0.085 0.000 1.002 364 N HN 0.213 nan 8.380 nan 0.000 0.428 365 R N 0.709 121.158 120.500 -0.086 0.000 2.055 365 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 365 R C 1.984 178.226 176.300 -0.097 0.000 1.135 365 R CA 1.800 57.844 56.100 -0.092 0.000 0.959 365 R CB -0.507 29.749 30.300 -0.073 0.000 0.854 365 R HN 0.369 nan 8.270 nan 0.000 0.431 366 T N 0.128 114.635 114.554 -0.078 0.000 2.803 366 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 366 T C 1.924 176.573 174.700 -0.084 0.000 1.052 366 T CA 1.667 63.723 62.100 -0.073 0.000 1.136 366 T CB -0.465 68.371 68.868 -0.053 0.000 0.864 366 T HN 0.519 nan 8.240 nan 0.000 0.467 367 M N 2.020 121.566 119.600 -0.090 0.000 2.659 367 M HA 0.195 4.675 4.480 -0.000 0.000 0.243 367 M C 1.192 177.419 176.300 -0.121 0.000 1.111 367 M CA 1.058 56.303 55.300 -0.092 0.000 1.070 367 M CB -0.542 31.998 32.600 -0.099 0.000 1.525 367 M HN 0.258 nan 8.290 nan 0.000 0.517 368 T N -1.267 113.192 114.554 -0.158 0.000 3.355 368 T HA 0.494 4.844 4.350 -0.000 0.000 0.276 368 T C -0.153 174.342 174.700 -0.343 0.000 1.003 368 T CA -0.594 61.369 62.100 -0.227 0.000 0.943 368 T CB -0.516 68.221 68.868 -0.219 0.000 1.158 368 T HN 0.382 nan 8.240 nan 0.000 0.513 369 I N 2.157 122.562 120.570 -0.275 0.000 2.339 369 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 369 I C 1.161 177.121 176.117 -0.261 0.000 0.994 369 I CA -1.085 60.065 61.300 -0.250 0.000 1.191 369 I CB 1.246 39.177 38.000 -0.116 0.000 1.343 369 I HN 0.278 nan 8.210 nan 0.000 0.458 370 H N 3.151 122.261 119.070 0.067 0.000 2.431 370 H HA 0.033 4.589 4.556 -0.000 0.000 0.295 370 H C 0.738 176.043 175.328 -0.039 0.000 1.038 370 H CA 0.247 56.336 56.048 0.068 0.000 1.360 370 H CB -0.057 29.772 29.762 0.111 0.000 1.433 370 H HN 0.524 nan 8.280 nan 0.000 0.536 371 N N 0.776 119.498 118.700 0.037 0.000 2.301 371 N HA -0.049 4.691 4.740 -0.000 0.000 0.267 371 N C 1.161 176.642 175.510 -0.048 0.000 1.304 371 N CA 1.411 54.443 53.050 -0.029 0.000 0.851 371 N CB 0.092 38.586 38.487 0.012 0.000 1.070 371 N HN 0.584 nan 8.380 nan 0.000 0.483 372 G N 2.436 111.186 108.800 -0.083 0.000 2.159 372 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 372 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 372 G C 0.054 174.881 174.900 -0.123 0.000 0.977 372 G CA 0.344 45.392 45.100 -0.087 0.000 0.652 372 G HN 0.518 nan 8.290 nan 0.000 0.531 373 M N -0.159 119.413 119.600 -0.047 0.000 2.288 373 M HA 0.657 5.137 4.480 -0.000 0.000 0.334 373 M C 0.844 177.292 176.300 0.247 0.000 1.150 373 M CA -1.128 54.184 55.300 0.021 0.000 1.118 373 M CB 0.216 32.925 32.600 0.182 0.000 1.501 373 M HN -0.036 nan 8.290 nan 0.000 0.462 374 F N 0.579 120.740 119.950 0.352 0.000 2.299 374 F HA 0.352 4.879 4.527 -0.000 0.000 0.293 374 F C 0.188 176.333 175.800 0.575 0.000 1.252 374 F CA -0.544 57.728 58.000 0.453 0.000 1.160 374 F CB 0.111 39.307 39.000 0.326 0.000 1.405 374 F HN 0.321 nan 8.300 nan 0.000 0.517 375 F N -0.135 120.145 119.950 0.550 0.000 2.450 375 F HA 0.590 5.117 4.527 -0.000 0.000 0.332 375 F C -0.368 175.587 175.800 0.258 0.000 1.093 375 F CA -0.407 57.621 58.000 0.046 0.000 1.003 375 F CB 1.271 40.166 39.000 -0.176 0.000 1.151 375 F HN 0.228 nan 8.300 nan 0.000 0.474 376 S N 1.733 117.162 115.700 -0.452 0.000 2.546 376 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 376 S C -0.887 173.537 174.600 -0.293 0.000 1.121 376 S CA -0.813 57.351 58.200 -0.061 0.000 0.887 376 S CB 1.960 65.242 63.200 0.137 0.000 1.094 376 S HN 0.755 nan 8.310 nan 0.000 0.474 377 T N -0.600 113.981 114.554 0.045 0.000 2.930 377 T HA 0.467 4.816 4.350 -0.000 0.000 0.290 377 T C 0.764 175.525 174.700 0.102 0.000 1.052 377 T CA -0.873 61.242 62.100 0.026 0.000 1.017 377 T CB 0.492 69.436 68.868 0.127 0.000 1.137 377 T HN 0.679 nan 8.240 nan 0.000 0.511 378 Y N 0.662 121.029 120.300 0.112 0.000 2.465 378 Y HA -0.031 4.519 4.550 -0.000 0.000 0.289 378 Y C 1.421 177.369 175.900 0.080 0.000 1.150 378 Y CA 1.396 59.545 58.100 0.082 0.000 1.293 378 Y CB -0.722 37.781 38.460 0.071 0.000 0.977 378 Y HN 0.681 nan 8.280 nan 0.000 0.556 379 D N -0.216 120.044 120.400 -0.233 0.000 2.369 379 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 379 D C -0.023 176.255 176.300 -0.038 0.000 1.077 379 D CA -0.091 53.823 54.000 -0.143 0.000 0.842 379 D CB 0.016 40.632 40.800 -0.306 0.000 0.947 379 D HN 0.236 nan 8.370 nan 0.000 0.509 380 R N 1.059 121.576 120.500 0.027 0.000 2.507 380 R HA 0.238 4.578 4.340 -0.000 0.000 0.298 380 R C -1.835 174.500 176.300 0.058 0.000 1.087 380 R CA -0.524 55.572 56.100 -0.006 0.000 0.917 380 R CB 0.735 31.032 30.300 -0.006 0.000 1.173 380 R HN -0.216 nan 8.270 nan 0.000 0.472 381 D N 2.404 122.817 120.400 0.021 0.000 2.365 381 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 381 D C -0.455 175.904 176.300 0.098 0.000 1.190 381 D CA 0.184 54.226 54.000 0.069 0.000 0.867 381 D CB 0.746 41.567 40.800 0.034 0.000 1.050 381 D HN 0.474 nan 8.370 nan 0.000 0.491 382 N N 2.763 121.578 118.700 0.192 0.000 2.184 382 N HA 0.047 4.786 4.740 -0.000 0.000 0.234 382 N C -0.576 175.156 175.510 0.370 0.000 1.282 382 N CA -0.290 52.936 53.050 0.294 0.000 0.877 382 N CB 0.499 39.199 38.487 0.355 0.000 1.184 382 N HN 0.533 nan 8.380 nan 0.000 0.510 383 D N -0.849 119.733 120.400 0.303 0.000 2.393 383 D HA 0.249 4.889 4.640 -0.000 0.000 0.246 383 D C 1.277 177.743 176.300 0.277 0.000 1.275 383 D CA -0.369 53.825 54.000 0.324 0.000 0.979 383 D CB 0.409 41.423 40.800 0.357 0.000 1.101 383 D HN -0.034 nan 8.370 nan 0.000 0.505 384 G N -1.430 107.525 108.800 0.258 0.000 3.702 384 G HA2 0.103 4.063 3.960 -0.000 0.000 0.288 384 G HA3 0.103 4.063 3.960 -0.000 0.000 0.288 384 G C -1.121 173.938 174.900 0.266 0.000 1.193 384 G CA -0.694 44.528 45.100 0.203 0.000 0.952 384 G HN 0.419 nan 8.290 nan 0.000 0.544 385 W N 3.106 124.448 121.300 0.069 0.000 2.313 385 W HA 0.529 5.188 4.660 -0.000 0.000 0.315 385 W C 0.213 176.756 176.519 0.041 0.000 0.917 385 W CA -2.714 54.658 57.345 0.045 0.000 1.626 385 W CB -0.049 29.434 29.460 0.037 0.000 1.574 385 W HN 0.105 nan 8.180 nan 0.000 0.395 386 L N 3.980 125.328 121.223 0.208 0.000 2.534 386 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 386 L C 0.082 176.908 176.870 -0.073 0.000 1.178 386 L CA 0.579 55.450 54.840 0.051 0.000 0.907 386 L CB 0.503 42.606 42.059 0.074 0.000 1.164 386 L HN 0.264 nan 8.230 nan 0.000 0.482 387 T N 0.999 115.448 114.554 -0.174 0.000 3.225 387 T HA 0.227 4.577 4.350 -0.000 0.000 0.356 387 T C 0.613 175.202 174.700 -0.185 0.000 1.460 387 T CA -0.037 61.928 62.100 -0.225 0.000 1.126 387 T CB 1.313 69.909 68.868 -0.453 0.000 1.321 387 T HN 0.825 nan 8.240 nan 0.000 0.478 388 S N 2.260 117.887 115.700 -0.122 0.000 2.561 388 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 388 S C 0.545 175.084 174.600 -0.103 0.000 0.977 388 S CA 0.085 58.230 58.200 -0.092 0.000 0.926 388 S CB -0.079 63.087 63.200 -0.057 0.000 0.769 388 S HN 0.721 nan 8.310 nan 0.000 0.533 389 D N 3.727 124.041 120.400 -0.143 0.000 2.374 389 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 389 D C -1.307 174.897 176.300 -0.161 0.000 1.229 389 D CA -2.102 51.818 54.000 -0.134 0.000 0.895 389 D CB 1.424 42.139 40.800 -0.143 0.000 1.046 389 D HN 0.121 nan 8.370 nan 0.000 0.498 390 P HA -0.148 nan 4.420 nan 0.000 0.224 390 P C 0.852 178.094 177.300 -0.096 0.000 1.142 390 P CA 0.740 63.787 63.100 -0.088 0.000 0.778 390 P CB 0.335 32.008 31.700 -0.046 0.000 0.764 391 R N -0.281 120.154 120.500 -0.109 0.000 2.246 391 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 391 R C 0.910 177.108 176.300 -0.169 0.000 0.984 391 R CA 0.334 56.372 56.100 -0.104 0.000 1.015 391 R CB 0.091 30.362 30.300 -0.048 0.000 0.930 391 R HN 0.178 nan 8.270 nan 0.000 0.475 392 K N 1.790 122.009 120.400 -0.300 0.000 2.291 392 K HA 0.188 4.507 4.320 -0.000 0.000 0.242 392 K C -0.796 175.336 176.600 -0.779 0.000 1.098 392 K CA 0.026 55.947 56.287 -0.610 0.000 1.036 392 K CB 1.046 33.006 32.500 -0.899 0.000 1.655 392 K HN -0.010 nan 8.250 nan 0.000 0.432 393 Q N 0.793 120.436 119.800 -0.262 0.000 2.269 393 Q HA 0.144 4.484 4.340 -0.000 0.000 0.263 393 Q C 0.320 176.405 176.000 0.143 0.000 0.983 393 Q CA -0.606 55.181 55.803 -0.028 0.000 0.777 393 Q CB 1.546 30.265 28.738 -0.032 0.000 1.273 393 Q HN 0.556 nan 8.270 nan 0.000 0.440 394 c N 0.645 119.413 118.600 0.281 0.000 2.391 394 c HA -0.230 4.340 4.570 -0.000 0.000 0.276 394 c C 2.594 176.439 174.090 -0.409 0.000 1.191 394 c CA 1.872 58.158 56.329 -0.073 0.000 1.808 394 c CB -0.528 41.892 42.510 -0.150 0.000 2.095 394 c HN 0.925 nan 8.230 nan 0.000 0.478 395 S N -0.416 115.201 115.700 -0.138 0.000 2.387 395 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 395 S C 2.015 176.646 174.600 0.052 0.000 1.026 395 S CA 0.997 59.212 58.200 0.024 0.000 0.972 395 S CB -0.149 63.185 63.200 0.223 0.000 0.814 395 S HN 0.534 nan 8.310 nan 0.000 0.477 396 K N 1.377 121.792 120.400 0.025 0.000 1.991 396 K HA -0.013 4.307 4.320 -0.000 0.000 0.212 396 K C 1.044 177.548 176.600 -0.159 0.000 1.049 396 K CA 1.195 57.453 56.287 -0.048 0.000 0.932 396 K CB -0.604 31.826 32.500 -0.116 0.000 0.717 396 K HN 0.610 nan 8.250 nan 0.000 0.441 397 E N 0.308 120.395 120.200 -0.189 0.000 2.869 397 E HA 0.011 4.360 4.350 -0.000 0.000 0.258 397 E C 0.187 176.770 176.600 -0.028 0.000 1.354 397 E CA -0.508 55.835 56.400 -0.095 0.000 1.065 397 E CB 0.369 30.063 29.700 -0.009 0.000 1.215 397 E HN 0.094 nan 8.360 nan 0.000 0.659 398 D N -0.901 119.517 120.400 0.029 0.000 2.729 398 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 398 D C 0.984 177.292 176.300 0.013 0.000 1.089 398 D CA 1.675 55.652 54.000 -0.038 0.000 1.041 398 D CB -1.006 39.620 40.800 -0.291 0.000 1.112 398 D HN 0.878 nan 8.370 nan 0.000 0.413 399 G N 0.451 109.286 108.800 0.058 0.000 2.233 399 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.270 399 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.270 399 G C 0.534 175.530 174.900 0.160 0.000 1.011 399 G CA 1.460 46.624 45.100 0.107 0.000 0.762 399 G HN 0.895 nan 8.290 nan 0.000 0.511 400 G N -1.775 107.157 108.800 0.220 0.000 3.105 400 G HA2 0.808 4.768 3.960 -0.000 0.000 0.277 400 G HA3 0.808 4.768 3.960 -0.000 0.000 0.277 400 G C -0.046 174.909 174.900 0.092 0.000 1.375 400 G CA -0.104 45.122 45.100 0.210 0.000 0.962 400 G HN 1.250 nan 8.290 nan 0.000 0.541 401 G N -0.585 108.034 108.800 -0.302 0.000 2.468 401 G HA2 0.552 4.511 3.960 -0.000 0.000 0.315 401 G HA3 0.552 4.511 3.960 -0.000 0.000 0.315 401 G C -1.008 173.093 174.900 -1.332 0.000 1.203 401 G CA -0.396 43.964 45.100 -1.234 0.000 0.962 401 G HN 0.574 nan 8.290 nan 0.000 0.476 402 W N 3.354 123.503 121.300 -1.918 0.000 2.881 402 W HA 0.333 4.993 4.660 -0.000 0.000 0.380 402 W C -1.377 174.321 176.519 -1.368 0.000 1.170 402 W CA -1.257 55.098 57.345 -1.650 0.000 1.171 402 W CB 1.068 29.722 29.460 -1.343 0.000 1.464 402 W HN 0.395 nan 8.180 nan 0.000 0.574 403 W N 4.453 125.169 121.300 -0.972 0.000 1.864 403 W HA 0.188 4.847 4.660 -0.000 0.000 0.425 403 W C -0.822 175.681 176.519 -0.026 0.000 0.791 403 W CA -0.362 56.734 57.345 -0.416 0.000 1.650 403 W CB -1.011 28.201 29.460 -0.412 0.000 1.791 403 W HN 0.039 nan 8.180 nan 0.000 0.266 404 Y N 1.572 122.089 120.300 0.361 0.000 2.314 404 Y HA 0.002 4.552 4.550 -0.000 0.000 0.334 404 Y C 1.306 177.397 175.900 0.318 0.000 1.266 404 Y CA 0.089 58.445 58.100 0.426 0.000 1.391 404 Y CB 0.631 39.259 38.460 0.280 0.000 1.306 404 Y HN 0.219 nan 8.280 nan 0.000 0.558 405 N N 0.991 119.950 118.700 0.431 0.000 2.527 405 N HA 0.068 4.808 4.740 -0.000 0.000 0.279 405 N C -0.797 174.788 175.510 0.125 0.000 1.571 405 N CA -0.243 52.941 53.050 0.224 0.000 0.858 405 N CB 0.153 38.709 38.487 0.115 0.000 1.422 405 N HN 0.648 nan 8.380 nan 0.000 0.491 406 R N -0.306 120.272 120.500 0.130 0.000 3.305 406 R HA -0.172 4.167 4.340 -0.000 0.000 0.268 406 R C -0.937 175.236 176.300 -0.211 0.000 1.087 406 R CA 0.925 56.970 56.100 -0.093 0.000 0.725 406 R CB -1.961 28.296 30.300 -0.070 0.000 1.233 406 R HN 0.455 nan 8.270 nan 0.000 0.416 407 c N -1.180 117.338 118.600 -0.136 0.000 2.646 407 c HA 0.350 4.920 4.570 -0.000 0.000 0.428 407 c C 0.401 174.700 174.090 0.349 0.000 1.492 407 c CA 0.615 56.983 56.329 0.065 0.000 2.538 407 c CB 0.436 42.924 42.510 -0.037 0.000 2.609 407 c HN 0.814 nan 8.230 nan 0.000 0.594 408 H N -1.445 117.716 119.070 0.150 0.000 2.990 408 H HA 0.611 5.167 4.556 -0.000 0.000 0.336 408 H C -0.408 174.972 175.328 0.085 0.000 1.306 408 H CA 0.256 56.503 56.048 0.331 0.000 1.118 408 H CB 1.342 31.450 29.762 0.576 0.000 1.856 408 H HN 0.086 nan 8.280 nan 0.000 0.538 409 A N 0.386 123.326 122.820 0.200 0.000 2.340 409 A HA 0.662 4.982 4.320 -0.000 0.000 0.213 409 A C 0.345 177.955 177.584 0.043 0.000 1.299 409 A CA 0.599 52.601 52.037 -0.058 0.000 0.994 409 A CB 0.303 19.223 19.000 -0.134 0.000 1.132 409 A HN 1.009 nan 8.150 nan 0.000 0.519 410 A N -0.161 122.891 122.820 0.386 0.000 2.475 410 A HA 0.704 5.024 4.320 -0.000 0.000 0.301 410 A C -0.841 176.579 177.584 -0.273 0.000 1.059 410 A CA -0.451 51.502 52.037 -0.140 0.000 0.710 410 A CB 0.982 19.628 19.000 -0.590 0.000 1.288 410 A HN 0.174 nan 8.150 nan 0.000 0.408 411 N N 0.867 119.260 118.700 -0.513 0.000 2.639 411 N HA 0.350 5.090 4.740 -0.000 0.000 0.265 411 N C -3.225 171.845 175.510 -0.733 0.000 1.689 411 N CA -0.925 51.577 53.050 -0.913 0.000 0.813 411 N CB 1.226 39.142 38.487 -0.952 0.000 1.353 411 N HN 0.300 nan 8.380 nan 0.000 0.510 412 P HA 0.339 nan 4.420 nan 0.000 0.272 412 P C -0.079 176.899 177.300 -0.537 0.000 1.240 412 P CA 0.158 62.967 63.100 -0.484 0.000 0.791 412 P CB 0.544 32.057 31.700 -0.313 0.000 0.978 413 N N -2.709 115.728 118.700 -0.440 0.000 2.980 413 N HA -0.121 4.618 4.740 -0.000 0.000 0.219 413 N C 0.696 176.092 175.510 -0.189 0.000 0.883 413 N CA 1.711 54.539 53.050 -0.370 0.000 1.018 413 N CB -2.171 36.262 38.487 -0.091 0.000 1.041 413 N HN 0.605 nan 8.380 nan 0.000 0.592 414 G N 0.038 108.700 108.800 -0.229 0.000 2.653 414 G HA2 0.379 4.338 3.960 -0.000 0.000 0.265 414 G HA3 0.379 4.338 3.960 -0.000 0.000 0.265 414 G C 0.108 174.961 174.900 -0.080 0.000 1.237 414 G CA -0.446 44.581 45.100 -0.121 0.000 0.946 414 G HN 0.126 nan 8.290 nan 0.000 0.522 415 R N -0.656 119.794 120.500 -0.083 0.000 2.489 415 R HA -0.013 4.327 4.340 -0.000 0.000 0.287 415 R C -0.895 175.264 176.300 -0.236 0.000 1.053 415 R CA -0.201 55.784 56.100 -0.192 0.000 1.036 415 R CB 0.465 30.518 30.300 -0.410 0.000 0.966 415 R HN 0.535 nan 8.270 nan 0.000 0.432 416 Y N 3.742 123.917 120.300 -0.209 0.000 2.573 416 Y HA 0.017 4.567 4.550 -0.000 0.000 0.346 416 Y C -0.523 175.328 175.900 -0.081 0.000 1.198 416 Y CA -0.153 57.904 58.100 -0.072 0.000 1.627 416 Y CB -0.264 38.229 38.460 0.054 0.000 1.457 416 Y HN 0.379 nan 8.280 nan 0.000 0.483 417 Y N 4.630 124.800 120.300 -0.218 0.000 2.584 417 Y HA -0.057 4.493 4.550 -0.000 0.000 0.351 417 Y C 0.430 176.225 175.900 -0.175 0.000 1.030 417 Y CA -0.441 57.542 58.100 -0.195 0.000 1.332 417 Y CB -0.009 38.187 38.460 -0.440 0.000 1.148 417 Y HN 0.570 nan 8.280 nan 0.000 0.528 418 W N 4.303 125.584 121.300 -0.032 0.000 2.223 418 W HA 0.280 4.940 4.660 -0.000 0.000 0.334 418 W C 0.799 176.899 176.519 -0.699 0.000 1.334 418 W CA 1.646 58.890 57.345 -0.169 0.000 1.246 418 W CB 0.717 30.201 29.460 0.041 0.000 1.184 418 W HN 0.819 nan 8.180 nan 0.000 0.563 419 G N 2.510 109.944 108.800 -2.277 0.000 2.345 419 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 419 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 419 G C 0.831 174.603 174.900 -1.881 0.000 1.058 419 G CA 0.795 44.849 45.100 -1.743 0.000 0.632 419 G HN 1.804 nan 8.290 nan 0.000 0.508 420 G N -0.528 107.362 108.800 -1.517 0.000 3.141 420 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.205 420 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.205 420 G C 0.192 174.591 174.900 -0.834 0.000 1.924 420 G CA 0.655 44.985 45.100 -1.283 0.000 1.573 420 G HN 1.225 nan 8.290 nan 0.000 0.591 421 Q N 1.358 120.858 119.800 -0.500 0.000 2.337 421 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 421 Q C -0.275 175.712 176.000 -0.021 0.000 1.002 421 Q CA 0.530 56.248 55.803 -0.142 0.000 0.888 421 Q CB 1.120 29.823 28.738 -0.058 0.000 1.222 421 Q HN 0.969 nan 8.270 nan 0.000 0.400 422 Y N -2.163 118.042 120.300 -0.157 0.000 2.670 422 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 422 Y C -0.907 174.938 175.900 -0.091 0.000 1.185 422 Y CA -1.199 56.771 58.100 -0.216 0.000 1.053 422 Y CB 1.011 39.124 38.460 -0.579 0.000 1.298 422 Y HN 0.554 nan 8.280 nan 0.000 0.459 423 T N -1.975 112.411 114.554 -0.280 0.000 2.864 423 T HA 0.227 4.577 4.350 -0.000 0.000 0.299 423 T C 0.400 174.851 174.700 -0.415 0.000 1.166 423 T CA -0.408 61.355 62.100 -0.560 0.000 1.007 423 T CB 1.157 69.751 68.868 -0.456 0.000 1.219 423 T HN 1.338 nan 8.240 nan 0.000 0.506 424 W N 2.324 123.034 121.300 -0.983 0.000 2.308 424 W HA -0.178 4.482 4.660 -0.000 0.000 0.301 424 W C 0.429 176.894 176.519 -0.090 0.000 1.220 424 W CA 2.119 59.261 57.345 -0.339 0.000 1.240 424 W CB -1.145 28.080 29.460 -0.391 0.000 1.142 424 W HN 0.809 nan 8.180 nan 0.000 0.521 425 D N 0.234 119.840 120.400 -1.324 0.000 2.504 425 D HA -0.005 4.635 4.640 -0.000 0.000 0.243 425 D C 1.384 177.399 176.300 -0.475 0.000 1.203 425 D CA 0.236 53.545 54.000 -1.152 0.000 0.847 425 D CB -0.526 39.577 40.800 -1.162 0.000 0.973 425 D HN 0.325 nan 8.370 nan 0.000 0.490 426 M N -0.638 118.818 119.600 -0.239 0.000 2.188 426 M HA 0.215 4.695 4.480 -0.000 0.000 0.310 426 M C 0.595 176.980 176.300 0.142 0.000 0.993 426 M CA -0.210 55.076 55.300 -0.024 0.000 1.127 426 M CB 1.201 33.825 32.600 0.041 0.000 1.927 426 M HN 0.030 nan 8.290 nan 0.000 0.655 427 A N 1.210 124.143 122.820 0.187 0.000 2.366 427 A HA 0.225 4.545 4.320 -0.000 0.000 0.272 427 A C 1.003 178.677 177.584 0.149 0.000 1.135 427 A CA -0.113 52.111 52.037 0.313 0.000 0.804 427 A CB 0.565 19.836 19.000 0.452 0.000 1.064 427 A HN 0.364 nan 8.150 nan 0.000 0.499 428 K N 0.571 121.030 120.400 0.099 0.000 2.032 428 K HA -0.220 4.100 4.320 -0.000 0.000 0.218 428 K C 0.730 177.183 176.600 -0.245 0.000 1.054 428 K CA 2.340 58.555 56.287 -0.119 0.000 0.941 428 K CB -0.184 32.210 32.500 -0.176 0.000 0.720 428 K HN 0.886 nan 8.250 nan 0.000 0.449 429 H N -2.042 117.105 119.070 0.127 0.000 2.542 429 H HA 0.178 4.734 4.556 -0.000 0.000 0.283 429 H C 0.827 176.275 175.328 0.199 0.000 1.059 429 H CA 0.618 56.748 56.048 0.136 0.000 1.162 429 H CB 1.116 30.952 29.762 0.123 0.000 1.539 429 H HN 0.577 nan 8.280 nan 0.000 0.543 430 G N 2.205 111.186 108.800 0.302 0.000 2.153 430 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 430 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 430 G C 0.744 175.948 174.900 0.506 0.000 0.994 430 G CA 0.885 46.233 45.100 0.413 0.000 0.698 430 G HN 0.562 nan 8.290 nan 0.000 0.521 431 T N -2.043 112.754 114.554 0.406 0.000 2.910 431 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 431 T C 0.281 175.111 174.700 0.216 0.000 0.989 431 T CA 0.114 62.391 62.100 0.294 0.000 0.968 431 T CB 1.616 70.595 68.868 0.186 0.000 1.135 431 T HN 0.308 nan 8.240 nan 0.000 0.562 432 D N 0.777 121.119 120.400 -0.097 0.000 2.845 432 D HA 0.145 4.785 4.640 -0.000 0.000 0.235 432 D C -0.255 176.108 176.300 0.106 0.000 1.158 432 D CA -0.558 53.248 54.000 -0.324 0.000 0.990 432 D CB -0.785 39.540 40.800 -0.792 0.000 1.094 432 D HN 0.630 nan 8.370 nan 0.000 0.486 433 D N -0.166 120.375 120.400 0.234 0.000 2.384 433 D HA 0.472 5.112 4.640 -0.000 0.000 0.244 433 D C 0.952 177.373 176.300 0.203 0.000 1.251 433 D CA -0.311 53.795 54.000 0.175 0.000 0.961 433 D CB 0.554 41.474 40.800 0.199 0.000 1.116 433 D HN 0.428 nan 8.370 nan 0.000 0.484 434 G N -1.980 106.864 108.800 0.074 0.000 2.592 434 G HA2 0.072 4.032 3.960 -0.000 0.000 0.685 434 G HA3 0.072 4.032 3.960 -0.000 0.000 0.685 434 G C -0.638 174.248 174.900 -0.024 0.000 1.278 434 G CA -0.538 44.574 45.100 0.021 0.000 0.822 434 G HN 0.726 nan 8.290 nan 0.000 0.652 435 V N 1.219 121.107 119.914 -0.044 0.000 2.456 435 V HA 0.216 4.336 4.120 -0.000 0.000 0.247 435 V C 0.971 177.124 176.094 0.097 0.000 1.056 435 V CA 0.243 62.529 62.300 -0.023 0.000 1.203 435 V CB -0.324 31.485 31.823 -0.024 0.000 1.185 435 V HN 0.729 nan 8.190 nan 0.000 0.477 436 V N 4.251 124.219 119.914 0.091 0.000 2.513 436 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 436 V C -0.325 175.941 176.094 0.287 0.000 1.035 436 V CA -0.778 61.649 62.300 0.213 0.000 0.889 436 V CB 2.409 34.354 31.823 0.203 0.000 0.988 436 V HN 0.869 nan 8.190 nan 0.000 0.440 437 W N 6.166 127.580 121.300 0.191 0.000 2.533 437 W HA 0.350 5.010 4.660 -0.000 0.000 0.291 437 W C 0.366 177.017 176.519 0.219 0.000 1.013 437 W CA -0.695 56.780 57.345 0.217 0.000 1.436 437 W CB 1.778 31.394 29.460 0.260 0.000 1.291 437 W HN 0.645 nan 8.180 nan 0.000 0.396 438 M N 2.244 121.865 119.600 0.035 0.000 2.073 438 M HA -0.281 4.199 4.480 -0.000 0.000 0.258 438 M C 1.489 177.860 176.300 0.119 0.000 1.070 438 M CA 2.131 57.452 55.300 0.034 0.000 1.103 438 M CB -0.488 32.061 32.600 -0.086 0.000 1.321 438 M HN 0.360 nan 8.290 nan 0.000 0.405 439 N N -1.257 117.509 118.700 0.110 0.000 2.659 439 N HA -0.213 4.527 4.740 -0.000 0.000 0.194 439 N C 1.120 176.882 175.510 0.419 0.000 1.140 439 N CA 0.870 54.056 53.050 0.227 0.000 0.936 439 N CB -0.016 38.611 38.487 0.233 0.000 0.970 439 N HN 0.476 nan 8.380 nan 0.000 0.449 440 W N 0.662 122.127 121.300 0.274 0.000 3.875 440 W HA 0.264 4.924 4.660 -0.000 0.000 0.221 440 W C 0.712 177.281 176.519 0.083 0.000 0.947 440 W CA 0.485 57.949 57.345 0.198 0.000 2.039 440 W CB 0.362 29.965 29.460 0.238 0.000 0.954 440 W HN -0.389 nan 8.180 nan 0.000 0.792 441 K N 1.122 121.485 120.400 -0.063 0.000 2.618 441 K HA 0.426 4.746 4.320 -0.000 0.000 0.207 441 K C 0.446 176.979 176.600 -0.112 0.000 1.058 441 K CA 0.627 56.674 56.287 -0.400 0.000 1.086 441 K CB 0.659 32.725 32.500 -0.723 0.000 0.827 441 K HN 0.328 nan 8.250 nan 0.000 0.481 442 G N 0.930 109.725 108.800 -0.008 0.000 2.484 442 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 442 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 442 G C 0.287 175.185 174.900 -0.003 0.000 1.250 442 G CA 0.119 45.228 45.100 0.014 0.000 0.926 442 G HN 0.123 nan 8.290 nan 0.000 0.581 443 S N -1.495 114.152 115.700 -0.088 0.000 2.728 443 S HA 0.311 4.781 4.470 -0.000 0.000 0.257 443 S C 0.094 174.293 174.600 -0.669 0.000 1.060 443 S CA 0.760 58.751 58.200 -0.350 0.000 1.126 443 S CB 0.186 63.077 63.200 -0.514 0.000 1.099 443 S HN 0.651 nan 8.310 nan 0.000 0.617 444 W N 1.511 122.761 121.300 -0.083 0.000 1.710 444 W HA 0.526 5.186 4.660 -0.000 0.000 0.326 444 W C -0.761 175.703 176.519 -0.092 0.000 0.801 444 W CA -0.694 56.379 57.345 -0.454 0.000 2.715 444 W CB 0.246 29.398 29.460 -0.513 0.000 1.934 444 W HN 0.220 nan 8.180 nan 0.000 0.609 445 Y N 0.896 121.361 120.300 0.276 0.000 2.332 445 Y HA 0.478 5.028 4.550 -0.000 0.000 0.325 445 Y C -0.418 175.667 175.900 0.309 0.000 1.054 445 Y CA -1.069 57.197 58.100 0.277 0.000 1.119 445 Y CB 1.551 40.066 38.460 0.092 0.000 1.168 445 Y HN -0.199 nan 8.280 nan 0.000 0.439 446 S N 7.000 122.708 115.700 0.013 0.000 2.457 446 S HA 0.515 4.985 4.470 -0.000 0.000 0.289 446 S C -0.210 174.436 174.600 0.076 0.000 1.163 446 S CA -0.796 57.415 58.200 0.017 0.000 1.078 446 S CB 0.094 63.223 63.200 -0.119 0.000 0.987 446 S HN 0.614 nan 8.310 nan 0.000 0.482 447 M N 3.875 123.590 119.600 0.191 0.000 2.245 447 M HA 0.187 4.667 4.480 -0.000 0.000 0.330 447 M C 1.501 177.757 176.300 -0.074 0.000 1.098 447 M CA 0.285 55.713 55.300 0.215 0.000 1.172 447 M CB 0.004 32.727 32.600 0.205 0.000 1.467 447 M HN 0.808 nan 8.290 nan 0.000 0.454 448 R N 1.632 121.925 120.500 -0.346 0.000 2.062 448 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 448 R C -0.078 176.059 176.300 -0.272 0.000 1.125 448 R CA 1.198 56.766 56.100 -0.886 0.000 0.966 448 R CB 0.535 29.940 30.300 -1.491 0.000 0.861 448 R HN 0.566 nan 8.270 nan 0.000 0.433 449 K N 0.476 120.774 120.400 -0.171 0.000 2.397 449 K HA 0.322 4.642 4.320 -0.000 0.000 0.253 449 K C -1.496 175.070 176.600 -0.056 0.000 0.932 449 K CA -0.769 55.466 56.287 -0.087 0.000 0.795 449 K CB 2.265 34.691 32.500 -0.123 0.000 1.159 449 K HN -0.017 nan 8.250 nan 0.000 0.424 450 M N 1.667 121.236 119.600 -0.052 0.000 2.234 450 M HA 0.262 4.742 4.480 -0.000 0.000 0.267 450 M C -1.648 174.602 176.300 -0.082 0.000 1.022 450 M CA -0.083 55.176 55.300 -0.067 0.000 0.993 450 M CB 1.799 34.386 32.600 -0.022 0.000 1.836 450 M HN 0.576 nan 8.290 nan 0.000 0.479 451 S N 4.217 119.848 115.700 -0.114 0.000 2.671 451 S HA 0.935 5.405 4.470 -0.000 0.000 0.299 451 S C -0.740 173.804 174.600 -0.093 0.000 1.116 451 S CA -0.952 57.185 58.200 -0.105 0.000 0.912 451 S CB 1.988 65.105 63.200 -0.139 0.000 1.130 451 S HN 0.816 nan 8.310 nan 0.000 0.501 452 M N 2.063 121.627 119.600 -0.060 0.000 2.090 452 M HA 0.386 4.865 4.480 -0.000 0.000 0.277 452 M C -1.059 175.214 176.300 -0.046 0.000 0.935 452 M CA -0.361 54.916 55.300 -0.039 0.000 0.966 452 M CB 1.954 34.615 32.600 0.102 0.000 1.635 452 M HN 0.824 nan 8.290 nan 0.000 0.446 453 K N 4.190 124.538 120.400 -0.087 0.000 2.267 453 K HA 0.906 5.226 4.320 -0.000 0.000 0.246 453 K C -0.969 175.798 176.600 0.278 0.000 0.954 453 K CA -0.855 55.471 56.287 0.066 0.000 0.824 453 K CB 2.575 35.079 32.500 0.006 0.000 1.167 453 K HN 0.754 nan 8.250 nan 0.000 0.431 454 I N -2.112 118.750 120.570 0.486 0.000 3.108 454 I HA 0.694 4.864 4.170 -0.000 0.000 0.312 454 I C -1.055 175.301 176.117 0.397 0.000 1.095 454 I CA -1.297 60.323 61.300 0.534 0.000 1.000 454 I CB 2.467 40.686 38.000 0.365 0.000 1.229 454 I HN 0.773 nan 8.210 nan 0.000 0.454 455 R N 2.305 122.900 120.500 0.158 0.000 2.680 455 R HA 0.423 4.763 4.340 -0.000 0.000 0.269 455 R C -2.510 173.818 176.300 0.048 0.000 1.026 455 R CA -1.230 54.798 56.100 -0.121 0.000 0.889 455 R CB 2.517 32.393 30.300 -0.707 0.000 1.241 455 R HN 0.339 nan 8.270 nan 0.000 0.463 456 P HA -0.036 nan 4.420 nan 0.000 0.222 456 P C 0.226 177.694 177.300 0.279 0.000 1.147 456 P CA 0.833 64.029 63.100 0.161 0.000 0.790 456 P CB 0.016 31.829 31.700 0.189 0.000 0.780 457 F N -4.091 115.879 119.950 0.033 0.000 2.565 457 F HA -0.409 4.118 4.527 -0.000 0.000 0.684 457 F C 0.803 176.682 175.800 0.131 0.000 0.487 457 F CA 1.199 59.233 58.000 0.058 0.000 0.725 457 F CB -1.704 37.334 39.000 0.064 0.000 1.613 457 F HN -0.098 nan 8.300 nan 0.000 0.264 458 F N 0.000 119.945 119.950 -0.009 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 458 F CB 0.000 38.938 39.000 -0.103 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574