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 3kj2_1_A DATA FIRST_RESID 172 DATA SEQUENCE DELYRQSLEI ISRYLREQAT GAKDTKPMGR SGATSRKALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV DATA SEQUENCE E 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.378 176.300 0.129 0.000 2.045 172 D CA 0.000 54.047 54.000 0.079 0.000 0.868 172 D CB 0.000 40.832 40.800 0.053 0.000 0.688 173 E N 1.718 121.985 120.200 0.112 0.000 2.107 173 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 173 E C 1.765 178.458 176.600 0.156 0.000 0.982 173 E CA 0.818 57.290 56.400 0.119 0.000 0.809 173 E CB -0.024 29.730 29.700 0.091 0.000 0.756 173 E HN 0.432 nan 8.360 nan 0.000 0.459 174 L N 0.018 121.342 121.223 0.167 0.000 2.012 174 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 174 L C 2.188 179.203 176.870 0.242 0.000 1.073 174 L CA 2.084 57.044 54.840 0.200 0.000 0.748 174 L CB -1.067 41.089 42.059 0.160 0.000 0.891 174 L HN 0.351 nan 8.230 nan 0.000 0.431 175 Y N 0.039 120.409 120.300 0.116 0.000 2.163 175 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 175 Y C 2.920 178.884 175.900 0.107 0.000 1.136 175 Y CA 2.117 60.284 58.100 0.112 0.000 1.147 175 Y CB -0.227 38.278 38.460 0.075 0.000 0.987 175 Y HN 0.181 nan 8.280 nan 0.000 0.509 176 R N 0.418 121.075 120.500 0.261 0.000 2.080 176 R HA -0.282 4.058 4.340 -0.001 0.000 0.236 176 R C 2.446 178.768 176.300 0.036 0.000 1.137 176 R CA 2.266 58.454 56.100 0.148 0.000 0.943 176 R CB -0.558 29.825 30.300 0.138 0.000 0.846 176 R HN 0.557 nan 8.270 nan 0.000 0.431 177 Q N -0.146 119.693 119.800 0.065 0.000 2.084 177 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 177 Q C 1.928 177.885 176.000 -0.071 0.000 0.978 177 Q CA 2.150 57.957 55.803 0.006 0.000 0.844 177 Q CB 0.036 28.825 28.738 0.086 0.000 0.898 177 Q HN 0.309 nan 8.270 nan 0.000 0.426 178 S N 0.846 116.615 115.700 0.116 0.000 2.356 178 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 178 S C 1.776 176.339 174.600 -0.062 0.000 1.032 178 S CA 1.094 59.425 58.200 0.217 0.000 1.005 178 S CB -0.365 63.052 63.200 0.362 0.000 0.867 178 S HN 0.404 nan 8.310 nan 0.000 0.449 179 L N 2.087 123.192 121.223 -0.198 0.000 2.079 179 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 179 L C 2.232 179.027 176.870 -0.126 0.000 1.081 179 L CA 1.902 56.614 54.840 -0.212 0.000 0.752 179 L CB -0.626 41.263 42.059 -0.283 0.000 0.896 179 L HN 0.373 nan 8.230 nan 0.000 0.433 180 E N -0.369 119.755 120.200 -0.128 0.000 2.028 180 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 180 E C 2.249 178.753 176.600 -0.161 0.000 0.984 180 E CA 1.618 57.948 56.400 -0.116 0.000 0.800 180 E CB -0.254 29.384 29.700 -0.104 0.000 0.758 180 E HN 0.610 nan 8.360 nan 0.000 0.448 181 I N 1.077 121.472 120.570 -0.292 0.000 2.163 181 I HA -0.302 3.868 4.170 -0.001 0.000 0.243 181 I C 2.457 178.433 176.117 -0.236 0.000 1.085 181 I CA 1.173 62.234 61.300 -0.398 0.000 1.347 181 I CB -0.227 37.225 38.000 -0.913 0.000 1.044 181 I HN 0.228 nan 8.210 nan 0.000 0.408 182 I N -0.261 120.203 120.570 -0.176 0.000 2.353 182 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 182 I C 2.572 178.710 176.117 0.035 0.000 1.119 182 I CA 1.027 62.319 61.300 -0.013 0.000 1.417 182 I CB -0.307 37.717 38.000 0.040 0.000 1.078 182 I HN 0.139 nan 8.210 nan 0.000 0.421 183 S N 0.580 116.271 115.700 -0.015 0.000 2.355 183 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 183 S C 2.082 176.681 174.600 -0.003 0.000 1.031 183 S CA 1.132 59.328 58.200 -0.007 0.000 0.993 183 S CB -0.227 62.959 63.200 -0.022 0.000 0.859 183 S HN 0.358 nan 8.310 nan 0.000 0.453 184 R N -0.415 120.079 120.500 -0.010 0.000 2.081 184 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 184 R C 2.237 178.561 176.300 0.039 0.000 1.131 184 R CA 1.487 57.586 56.100 -0.001 0.000 0.960 184 R CB -0.493 29.795 30.300 -0.019 0.000 0.856 184 R HN 0.474 nan 8.270 nan 0.000 0.436 185 Y N 1.445 121.710 120.300 -0.058 0.000 2.145 185 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 185 Y C 1.956 177.851 175.900 -0.009 0.000 1.145 185 Y CA 1.300 59.383 58.100 -0.030 0.000 1.148 185 Y CB -0.372 38.072 38.460 -0.027 0.000 0.981 185 Y HN -0.117 nan 8.280 nan 0.000 0.507 186 L N 0.586 121.766 121.223 -0.071 0.000 2.012 186 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 186 L C 2.732 179.514 176.870 -0.146 0.000 1.073 186 L CA 2.097 56.851 54.840 -0.142 0.000 0.748 186 L CB -1.048 40.996 42.059 -0.025 0.000 0.891 186 L HN 0.193 nan 8.230 nan 0.000 0.431 187 R N -0.535 119.912 120.500 -0.088 0.000 2.081 187 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 187 R C 2.274 178.519 176.300 -0.093 0.000 1.131 187 R CA 1.511 57.566 56.100 -0.074 0.000 0.960 187 R CB -0.134 30.139 30.300 -0.045 0.000 0.856 187 R HN 0.419 nan 8.270 nan 0.000 0.436 188 E N -0.268 119.869 120.200 -0.105 0.000 2.077 188 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 188 E C 2.083 178.596 176.600 -0.146 0.000 0.989 188 E CA 1.208 57.548 56.400 -0.101 0.000 0.800 188 E CB 0.172 29.828 29.700 -0.074 0.000 0.746 188 E HN 0.370 nan 8.360 nan 0.000 0.452 189 Q N -0.443 119.205 119.800 -0.254 0.000 2.079 189 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 189 Q C 2.090 177.994 176.000 -0.160 0.000 0.974 189 Q CA 1.308 56.958 55.803 -0.254 0.000 0.840 189 Q CB -0.199 28.297 28.738 -0.404 0.000 0.898 189 Q HN 0.268 nan 8.270 nan 0.000 0.430 190 A N 0.917 123.651 122.820 -0.144 0.000 1.897 190 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 190 A C 2.279 179.809 177.584 -0.089 0.000 1.181 190 A CA 2.070 54.040 52.037 -0.111 0.000 0.620 190 A CB -0.643 18.298 19.000 -0.098 0.000 0.821 190 A HN 0.515 nan 8.150 nan 0.000 0.443 191 T N -4.760 109.747 114.554 -0.079 0.000 3.054 191 T HA 0.375 4.724 4.350 -0.001 0.000 0.259 191 T C 1.516 176.183 174.700 -0.055 0.000 1.092 191 T CA 1.193 63.257 62.100 -0.061 0.000 1.121 191 T CB -0.029 68.809 68.868 -0.050 0.000 0.912 191 T HN 1.709 nan 8.240 nan 0.000 0.489 192 G N 1.299 110.062 108.800 -0.062 0.000 2.148 192 G HA2 0.011 3.970 3.960 -0.001 0.000 0.254 192 G HA3 0.011 3.970 3.960 -0.001 0.000 0.254 192 G C 0.147 175.026 174.900 -0.036 0.000 0.981 192 G CA -0.040 45.030 45.100 -0.049 0.000 0.670 192 G HN 1.307 nan 8.290 nan 0.000 0.528 193 A N -0.629 122.169 122.820 -0.036 0.000 2.318 193 A HA 0.961 5.280 4.320 -0.001 0.000 0.317 193 A C 0.262 177.833 177.584 -0.022 0.000 1.159 193 A CA 0.871 52.893 52.037 -0.025 0.000 0.799 193 A CB 1.031 20.017 19.000 -0.024 0.000 1.194 193 A HN 1.684 nan 8.150 nan 0.000 0.479 194 K N 1.455 121.848 120.400 -0.012 0.000 2.355 194 K HA 0.433 4.753 4.320 -0.001 0.000 0.270 194 K C -0.399 176.196 176.600 -0.008 0.000 1.003 194 K CA 0.104 56.388 56.287 -0.006 0.000 0.957 194 K CB 0.258 32.760 32.500 0.002 0.000 0.939 194 K HN 0.854 nan 8.250 nan 0.000 0.482 195 D N 0.774 121.170 120.400 -0.007 0.000 2.233 195 D HA 0.225 4.864 4.640 -0.001 0.000 0.240 195 D C -0.185 176.111 176.300 -0.007 0.000 1.074 195 D CA -0.033 53.961 54.000 -0.009 0.000 0.838 195 D CB 1.216 42.009 40.800 -0.013 0.000 1.124 195 D HN 0.511 nan 8.370 nan 0.000 0.475 196 T N 1.285 115.835 114.554 -0.007 0.000 3.281 196 T HA 0.493 4.843 4.350 -0.001 0.000 0.359 196 T C -0.091 174.606 174.700 -0.006 0.000 1.459 196 T CA -0.757 61.339 62.100 -0.006 0.000 1.114 196 T CB -0.110 68.756 68.868 -0.004 0.000 1.162 196 T HN 0.250 nan 8.240 nan 0.000 0.665 197 K N 2.711 123.106 120.400 -0.008 0.000 2.501 197 K HA 0.467 4.786 4.320 -0.001 0.000 0.252 197 K C -2.981 173.613 176.600 -0.009 0.000 0.934 197 K CA -2.046 54.237 56.287 -0.008 0.000 0.797 197 K CB 2.059 34.553 32.500 -0.009 0.000 1.270 197 K HN 0.222 nan 8.250 nan 0.000 0.431 198 P HA 0.000 nan 4.420 nan 0.000 0.261 198 P C 0.696 177.989 177.300 -0.012 0.000 1.183 198 P CA 0.079 63.174 63.100 -0.007 0.000 0.761 198 P CB 0.441 32.139 31.700 -0.004 0.000 0.785 199 M N 1.569 121.159 119.600 -0.017 0.000 2.358 199 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 199 M C 1.559 177.848 176.300 -0.018 0.000 1.064 199 M CA 1.735 57.019 55.300 -0.026 0.000 1.093 199 M CB -1.609 30.968 32.600 -0.037 0.000 1.401 199 M HN 0.748 nan 8.290 nan 0.000 0.440 200 G N 0.691 109.485 108.800 -0.009 0.000 2.543 200 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.286 200 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.286 200 G C 0.208 175.109 174.900 0.001 0.000 1.153 200 G CA 0.207 45.306 45.100 -0.001 0.000 0.968 200 G HN 0.454 nan 8.290 nan 0.000 0.544 201 R N 1.545 122.049 120.500 0.006 0.000 2.489 201 R HA 0.397 4.737 4.340 -0.001 0.000 0.287 201 R C 1.407 177.716 176.300 0.015 0.000 1.053 201 R CA 1.112 57.221 56.100 0.015 0.000 1.036 201 R CB -0.068 30.247 30.300 0.024 0.000 0.966 201 R HN 1.842 nan 8.270 nan 0.000 0.432 202 S N 1.154 116.867 115.700 0.021 0.000 3.559 202 S HA -0.204 4.265 4.470 -0.001 0.000 0.369 202 S C 1.102 175.709 174.600 0.012 0.000 0.987 202 S CA 0.432 58.648 58.200 0.026 0.000 1.187 202 S CB -1.987 61.241 63.200 0.047 0.000 0.914 202 S HN 1.002 nan 8.310 nan 0.000 0.480 203 G N 1.274 110.076 108.800 0.004 0.000 2.442 203 G HA2 0.055 4.014 3.960 -0.001 0.000 0.219 203 G HA3 0.055 4.014 3.960 -0.001 0.000 0.219 203 G C 1.554 176.451 174.900 -0.005 0.000 1.141 203 G CA 0.927 46.023 45.100 -0.007 0.000 0.763 203 G HN 1.308 nan 8.290 nan 0.000 0.554 204 A N 0.346 123.171 122.820 0.007 0.000 1.865 204 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 204 A C 2.535 180.131 177.584 0.020 0.000 1.191 204 A CA 2.526 54.571 52.037 0.013 0.000 0.623 204 A CB -1.085 17.926 19.000 0.018 0.000 0.826 204 A HN 0.289 nan 8.150 nan 0.000 0.444 205 T N 0.051 114.624 114.554 0.031 0.000 2.708 205 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 205 T C 2.274 176.987 174.700 0.021 0.000 1.037 205 T CA 1.750 63.885 62.100 0.057 0.000 1.146 205 T CB -0.338 68.587 68.868 0.094 0.000 0.865 205 T HN 0.485 nan 8.240 nan 0.000 0.435 206 S N 0.809 116.485 115.700 -0.040 0.000 2.368 206 S HA -0.057 4.412 4.470 -0.001 0.000 0.225 206 S C 2.175 176.709 174.600 -0.110 0.000 1.030 206 S CA 0.960 59.075 58.200 -0.143 0.000 0.999 206 S CB -0.174 62.938 63.200 -0.147 0.000 0.844 206 S HN 0.432 nan 8.310 nan 0.000 0.459 207 R N 1.000 121.471 120.500 -0.048 0.000 2.075 207 R HA 0.042 4.381 4.340 -0.001 0.000 0.232 207 R C 2.361 178.662 176.300 0.001 0.000 1.126 207 R CA 1.073 57.158 56.100 -0.025 0.000 0.963 207 R CB -0.174 30.121 30.300 -0.009 0.000 0.858 207 R HN 0.300 nan 8.270 nan 0.000 0.435 208 K N 0.180 120.596 120.400 0.026 0.000 2.147 208 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 208 K C 2.052 178.714 176.600 0.103 0.000 1.049 208 K CA 1.257 57.582 56.287 0.063 0.000 0.936 208 K CB -0.046 32.499 32.500 0.075 0.000 0.722 208 K HN 0.148 nan 8.250 nan 0.000 0.446 209 A N 1.053 123.928 122.820 0.091 0.000 1.898 209 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 209 A C 2.020 179.630 177.584 0.044 0.000 1.181 209 A CA 1.044 53.173 52.037 0.153 0.000 0.620 209 A CB -0.453 18.485 19.000 -0.103 0.000 0.819 209 A HN 0.216 nan 8.150 nan 0.000 0.442 210 L N 0.184 121.366 121.223 -0.068 0.000 2.093 210 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 210 L C 2.167 179.037 176.870 -0.000 0.000 1.085 210 L CA 2.213 57.014 54.840 -0.065 0.000 0.755 210 L CB -0.607 41.421 42.059 -0.051 0.000 0.904 210 L HN 0.528 nan 8.230 nan 0.000 0.435 211 E N -1.425 118.791 120.200 0.026 0.000 2.047 211 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 211 E C 1.945 178.566 176.600 0.034 0.000 0.987 211 E CA 1.685 58.107 56.400 0.036 0.000 0.799 211 E CB -0.266 29.457 29.700 0.039 0.000 0.752 211 E HN 0.459 nan 8.360 nan 0.000 0.449 212 T N 1.710 116.301 114.554 0.062 0.000 2.759 212 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 212 T C 1.770 176.460 174.700 -0.017 0.000 1.042 212 T CA 0.835 62.953 62.100 0.030 0.000 1.140 212 T CB -0.192 68.710 68.868 0.056 0.000 0.864 212 T HN 0.003 nan 8.240 nan 0.000 0.455 213 L N 1.025 122.268 121.223 0.033 0.000 2.141 213 L HA 0.076 4.416 4.340 -0.001 0.000 0.209 213 L C 2.382 179.064 176.870 -0.313 0.000 1.094 213 L CA 1.522 56.256 54.840 -0.177 0.000 0.763 213 L CB -0.465 41.373 42.059 -0.368 0.000 0.908 213 L HN 0.092 nan 8.230 nan 0.000 0.437 214 R N -0.934 119.517 120.500 -0.081 0.000 2.066 214 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 214 R C 2.376 178.721 176.300 0.075 0.000 1.131 214 R CA 1.570 57.739 56.100 0.115 0.000 0.955 214 R CB -0.404 29.975 30.300 0.131 0.000 0.851 214 R HN 0.343 nan 8.270 nan 0.000 0.432 215 R N 1.076 121.586 120.500 0.018 0.000 2.075 215 R HA -0.134 4.205 4.340 -0.001 0.000 0.230 215 R C 2.326 178.622 176.300 -0.006 0.000 1.140 215 R CA 2.168 58.272 56.100 0.008 0.000 0.928 215 R CB -0.428 29.866 30.300 -0.009 0.000 0.834 215 R HN 0.245 nan 8.270 nan 0.000 0.429 216 V N -1.064 118.810 119.914 -0.067 0.000 2.548 216 V HA 0.106 4.225 4.120 -0.001 0.000 0.249 216 V C 2.081 178.157 176.094 -0.029 0.000 1.055 216 V CA 1.800 64.049 62.300 -0.086 0.000 1.065 216 V CB -1.118 30.528 31.823 -0.295 0.000 0.681 216 V HN 0.477 nan 8.190 nan 0.000 0.462 217 G N 0.408 109.189 108.800 -0.031 0.000 2.433 217 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 217 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 217 G C 1.202 176.230 174.900 0.214 0.000 1.186 217 G CA 1.082 46.237 45.100 0.091 0.000 0.779 217 G HN 0.541 nan 8.290 nan 0.000 0.543 218 D N 0.675 121.200 120.400 0.207 0.000 2.178 218 D HA -0.049 4.591 4.640 -0.001 0.000 0.201 218 D C 2.602 178.956 176.300 0.090 0.000 0.980 218 D CA 1.176 55.276 54.000 0.166 0.000 0.842 218 D CB -0.738 40.144 40.800 0.136 0.000 0.948 218 D HN 0.323 nan 8.370 nan 0.000 0.472 219 G N 0.696 109.535 108.800 0.064 0.000 2.421 219 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 219 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 219 G C 1.862 176.776 174.900 0.023 0.000 1.171 219 G CA 0.729 45.849 45.100 0.033 0.000 0.775 219 G HN 0.240 nan 8.290 nan 0.000 0.543 220 V N 0.623 120.573 119.914 0.061 0.000 2.332 220 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 220 V C 2.923 178.921 176.094 -0.160 0.000 1.055 220 V CA 2.321 64.665 62.300 0.073 0.000 1.038 220 V CB -0.637 31.265 31.823 0.132 0.000 0.651 220 V HN 0.443 nan 8.190 nan 0.000 0.450 221 Q N -0.661 119.054 119.800 -0.142 0.000 2.084 221 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 221 Q C 2.533 178.433 176.000 -0.167 0.000 0.978 221 Q CA 1.455 57.114 55.803 -0.239 0.000 0.844 221 Q CB -0.211 28.606 28.738 0.132 0.000 0.898 221 Q HN 0.565 nan 8.270 nan 0.000 0.426 222 R N 0.588 121.047 120.500 -0.068 0.000 2.070 222 R HA -0.094 4.245 4.340 -0.001 0.000 0.233 222 R C 1.705 177.927 176.300 -0.131 0.000 1.137 222 R CA 1.678 57.744 56.100 -0.057 0.000 0.945 222 R CB -0.265 30.018 30.300 -0.027 0.000 0.845 222 R HN 0.360 nan 8.270 nan 0.000 0.430 223 N N -0.629 117.956 118.700 -0.191 0.000 2.459 223 N HA -0.070 4.669 4.740 -0.001 0.000 0.181 223 N C 0.223 175.367 175.510 -0.611 0.000 1.046 223 N CA 0.478 53.319 53.050 -0.349 0.000 0.904 223 N CB 0.228 38.502 38.487 -0.354 0.000 0.964 223 N HN 0.276 nan 8.380 nan 0.000 0.444 224 H N -0.555 118.352 119.070 -0.272 0.000 2.651 224 H HA 0.102 4.657 4.556 -0.001 0.000 0.241 224 H C 0.518 175.626 175.328 -0.366 0.000 1.225 224 H CA -0.045 55.821 56.048 -0.303 0.000 0.942 224 H CB 0.404 29.950 29.762 -0.361 0.000 1.996 224 H HN 0.344 nan 8.280 nan 0.000 0.600 225 E N 0.950 121.049 120.200 -0.167 0.000 2.077 225 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 225 E C 1.049 177.665 176.600 0.026 0.000 0.989 225 E CA 1.617 57.980 56.400 -0.062 0.000 0.800 225 E CB 0.486 30.203 29.700 0.030 0.000 0.746 225 E HN 0.184 nan 8.360 nan 0.000 0.452 226 T N 0.495 115.066 114.554 0.029 0.000 2.708 226 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 226 T C 1.853 176.597 174.700 0.073 0.000 1.037 226 T CA 1.392 63.526 62.100 0.056 0.000 1.146 226 T CB -0.311 68.579 68.868 0.036 0.000 0.865 226 T HN 0.352 nan 8.240 nan 0.000 0.435 227 A N 0.898 123.774 122.820 0.094 0.000 1.898 227 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 227 A C 1.977 179.631 177.584 0.118 0.000 1.181 227 A CA 1.212 53.312 52.037 0.104 0.000 0.620 227 A CB -0.923 18.161 19.000 0.140 0.000 0.819 227 A HN 0.396 nan 8.150 nan 0.000 0.442 228 F N 0.377 120.202 119.950 -0.208 0.000 2.134 228 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 228 F C 2.694 178.337 175.800 -0.262 0.000 1.097 228 F CA 1.566 59.328 58.000 -0.396 0.000 1.264 228 F CB -0.922 37.525 39.000 -0.922 0.000 1.001 228 F HN 0.333 nan 8.300 nan 0.000 0.479 229 Q N -0.600 119.246 119.800 0.076 0.000 2.135 229 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 229 Q C 2.588 178.685 176.000 0.162 0.000 0.981 229 Q CA 1.408 57.367 55.803 0.259 0.000 0.856 229 Q CB -0.780 28.108 28.738 0.250 0.000 0.902 229 Q HN 0.504 nan 8.270 nan 0.000 0.425 230 G N 0.457 109.310 108.800 0.089 0.000 2.402 230 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 230 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 230 G C 1.376 176.291 174.900 0.025 0.000 1.162 230 G CA 0.556 45.683 45.100 0.046 0.000 0.777 230 G HN 0.169 nan 8.290 nan 0.000 0.539 231 M N -0.345 119.250 119.600 -0.010 0.000 2.117 231 M HA 0.023 4.503 4.480 -0.001 0.000 0.262 231 M C 2.423 178.812 176.300 0.149 0.000 1.065 231 M CA 0.939 56.204 55.300 -0.057 0.000 1.114 231 M CB -0.277 32.072 32.600 -0.419 0.000 1.361 231 M HN 0.272 nan 8.290 nan 0.000 0.408 232 L N 0.173 121.559 121.223 0.271 0.000 2.131 232 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 232 L C 2.337 179.227 176.870 0.033 0.000 1.092 232 L CA 1.833 56.792 54.840 0.199 0.000 0.759 232 L CB -0.523 41.690 42.059 0.256 0.000 0.903 232 L HN 0.139 nan 8.230 nan 0.000 0.435 233 R N -0.719 119.808 120.500 0.045 0.000 2.073 233 R HA -0.064 4.276 4.340 -0.001 0.000 0.229 233 R C 2.213 178.519 176.300 0.009 0.000 1.120 233 R CA 1.249 57.356 56.100 0.012 0.000 0.967 233 R CB -0.027 30.292 30.300 0.032 0.000 0.862 233 R HN 0.304 nan 8.270 nan 0.000 0.436 234 K N 0.084 120.491 120.400 0.012 0.000 2.217 234 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 234 K C 1.854 178.456 176.600 0.004 0.000 1.051 234 K CA 0.565 56.852 56.287 -0.001 0.000 0.952 234 K CB -0.024 32.464 32.500 -0.021 0.000 0.736 234 K HN 0.104 nan 8.250 nan 0.000 0.453 235 L N 1.826 123.065 121.223 0.025 0.000 2.093 235 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 235 L C 0.134 177.014 176.870 0.015 0.000 1.085 235 L CA 1.482 56.342 54.840 0.034 0.000 0.755 235 L CB -0.426 41.684 42.059 0.085 0.000 0.904 235 L HN 0.253 nan 8.230 nan 0.000 0.435 236 D N 0.308 120.709 120.400 0.003 0.000 2.704 236 D HA -0.299 4.341 4.640 -0.001 0.000 0.232 236 D C 0.247 176.558 176.300 0.018 0.000 1.183 236 D CA 0.657 54.661 54.000 0.007 0.000 0.647 236 D CB -1.184 39.623 40.800 0.012 0.000 1.013 236 D HN 0.432 nan 8.370 nan 0.000 0.415 237 I N 0.605 121.185 120.570 0.016 0.000 2.533 237 I HA -0.010 4.159 4.170 -0.001 0.000 0.284 237 I C 1.320 177.467 176.117 0.050 0.000 1.109 237 I CA -0.065 61.252 61.300 0.029 0.000 1.412 237 I CB 0.537 38.551 38.000 0.022 0.000 1.396 237 I HN 0.042 nan 8.210 nan 0.000 0.543 238 K N 5.027 125.449 120.400 0.036 0.000 2.211 238 K HA 0.093 4.412 4.320 -0.001 0.000 0.201 238 K C -0.341 176.275 176.600 0.027 0.000 1.052 238 K CA 0.763 57.070 56.287 0.034 0.000 0.973 238 K CB 0.120 32.634 32.500 0.023 0.000 0.766 238 K HN 0.836 nan 8.250 nan 0.000 0.466 239 N N -1.986 116.728 118.700 0.022 0.000 3.243 239 N HA -0.017 4.723 4.740 -0.001 0.000 0.280 239 N C -0.142 175.374 175.510 0.011 0.000 1.545 239 N CA -0.805 52.253 53.050 0.013 0.000 0.854 239 N CB 0.429 38.921 38.487 0.007 0.000 1.612 239 N HN -0.040 nan 8.380 nan 0.000 0.577 240 E N -1.210 118.992 120.200 0.003 0.000 2.333 240 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 240 E C -0.294 176.311 176.600 0.008 0.000 1.007 240 E CA 1.244 57.645 56.400 0.002 0.000 0.845 240 E CB -0.283 29.414 29.700 -0.004 0.000 0.766 240 E HN 0.499 nan 8.360 nan 0.000 0.507 241 D N 0.908 121.314 120.400 0.010 0.000 2.367 241 D HA -0.042 4.597 4.640 -0.001 0.000 0.207 241 D C 0.015 176.325 176.300 0.017 0.000 1.034 241 D CA 0.368 54.377 54.000 0.014 0.000 0.861 241 D CB -0.020 40.788 40.800 0.013 0.000 0.943 241 D HN 0.100 nan 8.370 nan 0.000 0.515 242 D N 1.181 121.591 120.400 0.016 0.000 2.600 242 D HA -0.002 4.638 4.640 -0.001 0.000 0.226 242 D C 1.156 177.469 176.300 0.021 0.000 1.119 242 D CA -0.096 53.915 54.000 0.018 0.000 1.051 242 D CB 0.067 40.878 40.800 0.018 0.000 1.106 242 D HN -0.054 nan 8.370 nan 0.000 0.491 243 V N -0.473 119.455 119.914 0.024 0.000 3.528 243 V HA 0.235 4.355 4.120 -0.001 0.000 0.294 243 V C 1.842 177.957 176.094 0.035 0.000 1.404 243 V CA -0.166 62.152 62.300 0.030 0.000 1.065 243 V CB -0.065 31.779 31.823 0.034 0.000 0.904 243 V HN 0.068 nan 8.190 nan 0.000 0.435 244 K N 2.307 122.725 120.400 0.030 0.000 2.057 244 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 244 K C 2.516 179.133 176.600 0.029 0.000 1.049 244 K CA 2.030 58.335 56.287 0.030 0.000 0.931 244 K CB -0.258 32.257 32.500 0.024 0.000 0.714 244 K HN 0.749 nan 8.250 nan 0.000 0.440 245 S N 1.405 117.120 115.700 0.025 0.000 2.355 245 S HA -0.148 4.321 4.470 -0.001 0.000 0.222 245 S C 2.031 176.648 174.600 0.028 0.000 1.031 245 S CA 0.898 59.110 58.200 0.020 0.000 0.993 245 S CB -0.498 62.711 63.200 0.015 0.000 0.859 245 S HN 0.199 nan 8.310 nan 0.000 0.453 246 L N 2.031 123.280 121.223 0.044 0.000 2.083 246 L HA 0.017 4.356 4.340 -0.001 0.000 0.209 246 L C 2.648 179.555 176.870 0.061 0.000 1.083 246 L CA 1.967 56.846 54.840 0.066 0.000 0.752 246 L CB -1.206 40.900 42.059 0.079 0.000 0.899 246 L HN 0.463 nan 8.230 nan 0.000 0.433 247 S N -0.714 115.020 115.700 0.056 0.000 2.368 247 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 247 S C 2.174 176.810 174.600 0.060 0.000 1.030 247 S CA 1.276 59.514 58.200 0.063 0.000 0.999 247 S CB -0.203 63.032 63.200 0.058 0.000 0.844 247 S HN 0.542 nan 8.310 nan 0.000 0.459 248 R N 0.076 120.605 120.500 0.047 0.000 2.115 248 R HA -0.013 4.326 4.340 -0.001 0.000 0.230 248 R C 2.230 178.561 176.300 0.053 0.000 1.111 248 R CA 1.361 57.491 56.100 0.050 0.000 0.976 248 R CB -0.513 29.806 30.300 0.033 0.000 0.870 248 R HN 0.328 nan 8.270 nan 0.000 0.445 249 V N 1.319 121.244 119.914 0.020 0.000 2.307 249 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 249 V C 2.325 178.417 176.094 -0.002 0.000 1.045 249 V CA 1.791 64.080 62.300 -0.018 0.000 1.024 249 V CB -0.327 31.470 31.823 -0.043 0.000 0.651 249 V HN 0.307 nan 8.190 nan 0.000 0.449 250 M N -0.927 118.682 119.600 0.014 0.000 2.117 250 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 250 M C 2.207 178.534 176.300 0.045 0.000 1.065 250 M CA 1.725 57.025 55.300 -0.001 0.000 1.114 250 M CB -0.451 32.194 32.600 0.075 0.000 1.361 250 M HN 0.219 nan 8.290 nan 0.000 0.408 251 I N -0.376 120.257 120.570 0.105 0.000 2.208 251 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 251 I C 2.345 178.518 176.117 0.093 0.000 1.097 251 I CA 1.993 63.370 61.300 0.129 0.000 1.363 251 I CB -1.476 36.580 38.000 0.093 0.000 1.051 251 I HN 0.405 nan 8.210 nan 0.000 0.413 252 H N 0.448 119.504 119.070 -0.024 0.000 2.387 252 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 252 H C 2.233 177.495 175.328 -0.109 0.000 1.090 252 H CA 1.429 57.446 56.048 -0.053 0.000 1.332 252 H CB 0.195 29.921 29.762 -0.060 0.000 1.386 252 H HN 0.022 nan 8.280 nan 0.000 0.516 253 V N -0.041 119.838 119.914 -0.058 0.000 2.392 253 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 253 V C 1.464 177.332 176.094 -0.377 0.000 1.059 253 V CA 1.738 63.867 62.300 -0.284 0.000 1.051 253 V CB -0.538 30.963 31.823 -0.536 0.000 0.658 253 V HN 0.409 nan 8.190 nan 0.000 0.455 254 F N 0.288 120.180 119.950 -0.097 0.000 2.765 254 F HA 0.079 4.605 4.527 -0.001 0.000 0.302 254 F C 2.393 178.103 175.800 -0.150 0.000 1.111 254 F CA 0.572 58.486 58.000 -0.142 0.000 1.359 254 F CB -0.677 38.226 39.000 -0.161 0.000 1.097 254 F HN 0.209 nan 8.300 nan 0.000 0.577 255 S N -0.233 115.439 115.700 -0.047 0.000 2.537 255 S HA -0.174 4.295 4.470 -0.001 0.000 0.240 255 S C 1.506 176.038 174.600 -0.112 0.000 0.981 255 S CA 1.231 59.357 58.200 -0.122 0.000 0.948 255 S CB -0.588 62.431 63.200 -0.302 0.000 0.759 255 S HN 0.502 nan 8.310 nan 0.000 0.531 256 D N 0.142 120.490 120.400 -0.087 0.000 2.349 256 D HA 0.200 4.839 4.640 -0.001 0.000 0.215 256 D C 1.486 177.759 176.300 -0.045 0.000 1.016 256 D CA 0.699 54.657 54.000 -0.069 0.000 0.870 256 D CB -0.708 40.053 40.800 -0.064 0.000 0.917 256 D HN 0.596 nan 8.370 nan 0.000 0.524 257 G N -0.376 108.403 108.800 -0.034 0.000 2.176 257 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 257 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 257 G C 0.074 174.941 174.900 -0.055 0.000 0.979 257 G CA 0.205 45.279 45.100 -0.045 0.000 0.641 257 G HN 0.379 nan 8.290 nan 0.000 0.530 258 V N 1.647 121.541 119.914 -0.033 0.000 2.432 258 V HA 0.657 4.776 4.120 -0.001 0.000 0.275 258 V C 0.386 176.434 176.094 -0.076 0.000 1.043 258 V CA 0.392 62.662 62.300 -0.050 0.000 0.925 258 V CB 1.586 33.390 31.823 -0.032 0.000 0.985 258 V HN 0.315 nan 8.190 nan 0.000 0.466 259 T N 5.313 119.716 114.554 -0.252 0.000 2.881 259 T HA 0.618 4.967 4.350 -0.001 0.000 0.291 259 T C -0.618 173.723 174.700 -0.598 0.000 0.990 259 T CA -0.779 60.958 62.100 -0.605 0.000 0.976 259 T CB 1.198 69.292 68.868 -1.290 0.000 0.970 259 T HN 0.921 nan 8.240 nan 0.000 0.438 260 N N 0.207 118.604 118.700 -0.505 0.000 2.708 260 N HA 0.333 5.073 4.740 -0.001 0.000 0.257 260 N C -0.167 175.157 175.510 -0.310 0.000 1.373 260 N CA -1.279 51.557 53.050 -0.356 0.000 0.843 260 N CB 0.438 38.847 38.487 -0.130 0.000 1.503 260 N HN 0.535 nan 8.380 nan 0.000 0.504 261 W N -0.117 121.063 121.300 -0.200 0.000 2.425 261 W HA 0.132 4.791 4.660 -0.001 0.000 0.277 261 W C 2.177 178.851 176.519 0.258 0.000 1.231 261 W CA 0.900 58.235 57.345 -0.017 0.000 1.248 261 W CB -0.177 29.046 29.460 -0.396 0.000 1.117 261 W HN 0.837 nan 8.180 nan 0.000 0.568 262 G N 0.782 109.779 108.800 0.329 0.000 2.446 262 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 262 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 262 G C 1.527 176.606 174.900 0.299 0.000 1.168 262 G CA 1.052 46.399 45.100 0.412 0.000 0.771 262 G HN 0.203 nan 8.290 nan 0.000 0.551 263 R N -0.162 120.439 120.500 0.169 0.000 2.075 263 R HA 0.092 4.431 4.340 -0.001 0.000 0.232 263 R C 2.640 179.043 176.300 0.172 0.000 1.126 263 R CA 1.032 57.181 56.100 0.081 0.000 0.963 263 R CB -0.423 29.862 30.300 -0.025 0.000 0.858 263 R HN 0.369 nan 8.270 nan 0.000 0.435 264 I N 0.125 120.862 120.570 0.279 0.000 2.163 264 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 264 I C 2.446 178.792 176.117 0.382 0.000 1.085 264 I CA 1.262 62.767 61.300 0.343 0.000 1.347 264 I CB -0.320 37.880 38.000 0.334 0.000 1.044 264 I HN 0.058 nan 8.210 nan 0.000 0.408 265 V N 0.290 120.497 119.914 0.488 0.000 2.667 265 V HA -0.223 3.897 4.120 -0.001 0.000 0.252 265 V C 2.368 178.637 176.094 0.293 0.000 1.065 265 V CA 2.317 64.856 62.300 0.399 0.000 1.083 265 V CB -0.301 31.701 31.823 0.299 0.000 0.692 265 V HN 0.469 nan 8.190 nan 0.000 0.468 266 T N 0.595 115.313 114.554 0.273 0.000 2.777 266 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 266 T C 1.787 176.633 174.700 0.244 0.000 1.040 266 T CA 1.764 64.013 62.100 0.247 0.000 1.141 266 T CB -0.219 68.736 68.868 0.145 0.000 0.868 266 T HN 0.400 nan 8.240 nan 0.000 0.444 267 L N 0.354 121.686 121.223 0.182 0.000 2.083 267 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 267 L C 2.406 179.425 176.870 0.249 0.000 1.083 267 L CA 1.217 56.162 54.840 0.176 0.000 0.752 267 L CB -0.592 41.548 42.059 0.135 0.000 0.899 267 L HN 0.288 nan 8.230 nan 0.000 0.433 268 I N -1.000 119.728 120.570 0.264 0.000 2.252 268 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 268 I C 2.596 178.927 176.117 0.357 0.000 1.102 268 I CA 0.952 62.417 61.300 0.276 0.000 1.385 268 I CB -0.275 37.871 38.000 0.243 0.000 1.064 268 I HN 0.148 nan 8.210 nan 0.000 0.414 269 S N 0.837 116.774 115.700 0.396 0.000 2.368 269 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 269 S C 1.886 176.851 174.600 0.608 0.000 1.030 269 S CA 1.347 59.857 58.200 0.518 0.000 0.999 269 S CB -0.435 63.056 63.200 0.485 0.000 0.844 269 S HN 0.398 nan 8.310 nan 0.000 0.459 270 F N 2.629 122.766 119.950 0.311 0.000 2.234 270 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 270 F C 2.212 178.082 175.800 0.117 0.000 1.087 270 F CA 0.926 58.914 58.000 -0.020 0.000 1.340 270 F CB -1.002 37.708 39.000 -0.484 0.000 1.031 270 F HN 0.203 nan 8.300 nan 0.000 0.500 271 G N -0.155 108.705 108.800 0.100 0.000 2.440 271 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 271 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 271 G C 1.859 176.763 174.900 0.005 0.000 1.154 271 G CA 0.880 45.985 45.100 0.007 0.000 0.767 271 G HN 0.580 nan 8.290 nan 0.000 0.552 272 A N 0.227 123.120 122.820 0.122 0.000 1.898 272 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 272 A C 2.174 179.786 177.584 0.047 0.000 1.181 272 A CA 1.464 53.527 52.037 0.042 0.000 0.620 272 A CB -0.550 18.459 19.000 0.016 0.000 0.819 272 A HN 0.372 nan 8.150 nan 0.000 0.442 273 F N 0.636 120.592 119.950 0.010 0.000 2.126 273 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 273 F C 2.223 177.944 175.800 -0.132 0.000 1.096 273 F CA 1.971 59.982 58.000 0.018 0.000 1.255 273 F CB -0.070 39.062 39.000 0.220 0.000 0.997 273 F HN 0.045 nan 8.300 nan 0.000 0.479 274 V N 0.080 119.894 119.914 -0.167 0.000 2.358 274 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 274 V C 2.683 178.707 176.094 -0.117 0.000 1.047 274 V CA 1.593 63.760 62.300 -0.221 0.000 1.035 274 V CB -1.460 30.160 31.823 -0.339 0.000 0.658 274 V HN 0.442 nan 8.190 nan 0.000 0.452 275 A N -0.133 122.623 122.820 -0.106 0.000 1.940 275 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 275 A C 2.289 179.812 177.584 -0.101 0.000 1.176 275 A CA 2.014 54.000 52.037 -0.085 0.000 0.631 275 A CB -0.422 18.529 19.000 -0.081 0.000 0.814 275 A HN 0.561 nan 8.150 nan 0.000 0.446 276 K N -1.593 118.724 120.400 -0.139 0.000 2.057 276 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 276 K C 2.080 178.592 176.600 -0.146 0.000 1.049 276 K CA 1.639 57.829 56.287 -0.162 0.000 0.931 276 K CB -0.321 32.041 32.500 -0.230 0.000 0.714 276 K HN 0.741 nan 8.250 nan 0.000 0.440 277 H N 0.923 119.846 119.070 -0.245 0.000 2.423 277 H HA 0.009 4.564 4.556 -0.001 0.000 0.297 277 H C 1.794 177.051 175.328 -0.118 0.000 1.075 277 H CA 1.213 57.149 56.048 -0.187 0.000 1.342 277 H CB 0.006 29.659 29.762 -0.182 0.000 1.395 277 H HN 0.039 nan 8.280 nan 0.000 0.530 278 L N -0.091 121.097 121.223 -0.058 0.000 2.083 278 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 278 L C 2.445 179.243 176.870 -0.120 0.000 1.083 278 L CA 0.969 55.764 54.840 -0.075 0.000 0.752 278 L CB -0.328 41.710 42.059 -0.035 0.000 0.899 278 L HN 0.215 nan 8.230 nan 0.000 0.433 279 K N 0.059 120.387 120.400 -0.119 0.000 2.009 279 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 279 K C 2.216 178.738 176.600 -0.129 0.000 1.049 279 K CA 2.118 58.340 56.287 -0.109 0.000 0.929 279 K CB -1.083 31.357 32.500 -0.100 0.000 0.714 279 K HN 0.470 nan 8.250 nan 0.000 0.440 280 T N 0.887 115.336 114.554 -0.176 0.000 2.653 280 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 280 T C 2.043 176.642 174.700 -0.167 0.000 1.035 280 T CA 2.006 63.998 62.100 -0.180 0.000 1.154 280 T CB -0.667 68.058 68.868 -0.238 0.000 0.862 280 T HN 0.422 nan 8.240 nan 0.000 0.441 281 I N -0.964 119.483 120.570 -0.205 0.000 2.500 281 I HA 0.260 4.430 4.170 -0.001 0.000 0.252 281 I C 0.602 176.664 176.117 -0.091 0.000 1.142 281 I CA 0.648 61.859 61.300 -0.148 0.000 1.451 281 I CB -0.322 37.584 38.000 -0.157 0.000 1.093 281 I HN 0.231 nan 8.210 nan 0.000 0.430 282 N N -0.030 118.619 118.700 -0.085 0.000 2.446 282 N HA 0.183 4.922 4.740 -0.001 0.000 0.272 282 N C -0.250 175.224 175.510 -0.059 0.000 1.127 282 N CA -0.442 52.572 53.050 -0.060 0.000 0.896 282 N CB 1.462 39.922 38.487 -0.043 0.000 1.658 282 N HN -0.058 nan 8.380 nan 0.000 0.483 283 Q N 0.925 120.695 119.800 -0.050 0.000 2.360 283 Q HA 0.172 4.512 4.340 -0.001 0.000 0.202 283 Q C -0.175 175.802 176.000 -0.038 0.000 0.915 283 Q CA 0.547 56.322 55.803 -0.048 0.000 0.943 283 Q CB 0.349 29.061 28.738 -0.044 0.000 1.064 283 Q HN 0.686 nan 8.270 nan 0.000 0.511 284 E N 0.200 120.380 120.200 -0.033 0.000 2.419 284 E HA 0.099 4.449 4.350 -0.001 0.000 0.190 284 E C -0.465 176.120 176.600 -0.024 0.000 1.040 284 E CA -0.170 56.215 56.400 -0.026 0.000 0.900 284 E CB 0.567 30.255 29.700 -0.021 0.000 1.054 284 E HN -0.009 nan 8.360 nan 0.000 0.462 285 S N 0.909 116.591 115.700 -0.030 0.000 2.455 285 S HA 0.074 4.543 4.470 -0.001 0.000 0.278 285 S C 0.035 174.620 174.600 -0.025 0.000 1.216 285 S CA -0.551 57.633 58.200 -0.027 0.000 1.055 285 S CB 0.446 63.625 63.200 -0.034 0.000 0.939 285 S HN 0.277 nan 8.310 nan 0.000 0.494 286 C N 3.830 123.120 119.300 -0.016 0.000 2.653 286 C HA 0.113 4.572 4.460 -0.001 0.000 0.421 286 C C 2.007 176.988 174.990 -0.014 0.000 1.334 286 C CA -0.474 58.536 59.018 -0.013 0.000 1.885 286 C CB -1.214 26.523 27.740 -0.005 0.000 2.645 286 C HN 0.907 nan 8.230 nan 0.000 0.601 287 I N 1.106 121.665 120.570 -0.018 0.000 3.684 287 I HA 0.113 4.282 4.170 -0.001 0.000 0.304 287 I C 1.714 177.828 176.117 -0.004 0.000 1.278 287 I CA 0.945 62.234 61.300 -0.018 0.000 1.272 287 I CB -0.903 37.079 38.000 -0.030 0.000 1.029 287 I HN 0.709 nan 8.210 nan 0.000 0.458 288 E N 1.845 122.045 120.200 0.001 0.000 2.038 288 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 288 E C -0.401 176.213 176.600 0.024 0.000 1.000 288 E CA 2.016 58.423 56.400 0.013 0.000 0.803 288 E CB -1.051 28.658 29.700 0.015 0.000 0.750 288 E HN 0.413 nan 8.360 nan 0.000 0.448 289 P HA -0.170 nan 4.420 nan 0.000 0.216 289 P C 1.261 178.581 177.300 0.033 0.000 1.150 289 P CA 0.876 63.995 63.100 0.031 0.000 0.837 289 P CB 0.062 31.776 31.700 0.022 0.000 0.786 290 L N -0.377 120.860 121.223 0.022 0.000 2.027 290 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 290 L C 2.305 179.197 176.870 0.037 0.000 1.074 290 L CA 1.955 56.809 54.840 0.023 0.000 0.745 290 L CB -1.538 40.523 42.059 0.003 0.000 0.898 290 L HN -0.127 nan 8.230 nan 0.000 0.433 291 A N -1.006 121.833 122.820 0.031 0.000 1.933 291 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 291 A C 2.151 179.756 177.584 0.034 0.000 1.175 291 A CA 1.783 53.841 52.037 0.034 0.000 0.628 291 A CB -0.558 18.453 19.000 0.018 0.000 0.814 291 A HN 0.597 nan 8.150 nan 0.000 0.444 292 E N -0.694 119.534 120.200 0.047 0.000 2.107 292 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 292 E C 2.223 178.884 176.600 0.101 0.000 0.982 292 E CA 1.019 57.467 56.400 0.080 0.000 0.809 292 E CB -0.153 29.611 29.700 0.108 0.000 0.756 292 E HN 0.588 nan 8.360 nan 0.000 0.459 293 S N 0.609 116.358 115.700 0.083 0.000 2.368 293 S HA -0.115 4.355 4.470 -0.001 0.000 0.225 293 S C 1.969 176.626 174.600 0.096 0.000 1.030 293 S CA 0.795 59.047 58.200 0.086 0.000 0.999 293 S CB -0.118 63.124 63.200 0.069 0.000 0.844 293 S HN 0.168 nan 8.310 nan 0.000 0.459 294 I N 0.772 121.397 120.570 0.091 0.000 2.233 294 I HA -0.109 4.060 4.170 -0.001 0.000 0.243 294 I C 2.576 178.756 176.117 0.105 0.000 1.093 294 I CA 1.345 62.711 61.300 0.109 0.000 1.380 294 I CB -0.884 37.187 38.000 0.117 0.000 1.067 294 I HN 0.282 nan 8.210 nan 0.000 0.413 295 T N 0.019 114.613 114.554 0.067 0.000 2.746 295 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 295 T C 1.726 176.476 174.700 0.085 0.000 1.039 295 T CA 1.699 63.806 62.100 0.012 0.000 1.142 295 T CB -0.367 68.386 68.868 -0.192 0.000 0.866 295 T HN 0.447 nan 8.240 nan 0.000 0.444 296 D N 0.916 121.416 120.400 0.167 0.000 2.104 296 D HA -0.113 4.526 4.640 -0.001 0.000 0.194 296 D C 2.172 178.562 176.300 0.149 0.000 0.994 296 D CA 1.090 55.235 54.000 0.242 0.000 0.830 296 D CB -0.128 40.792 40.800 0.201 0.000 0.959 296 D HN 0.228 nan 8.370 nan 0.000 0.452 297 V N 1.276 121.260 119.914 0.117 0.000 2.261 297 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 297 V C 2.875 178.993 176.094 0.041 0.000 1.047 297 V CA 1.260 63.616 62.300 0.093 0.000 1.015 297 V CB -0.579 31.324 31.823 0.134 0.000 0.642 297 V HN 0.247 nan 8.190 nan 0.000 0.446 298 L N -0.316 120.936 121.223 0.048 0.000 1.989 298 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 298 L C 2.423 179.267 176.870 -0.042 0.000 1.071 298 L CA 1.393 56.211 54.840 -0.036 0.000 0.749 298 L CB -0.727 41.343 42.059 0.018 0.000 0.890 298 L HN 0.201 nan 8.230 nan 0.000 0.431 299 V N -0.580 119.363 119.914 0.049 0.000 2.591 299 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 299 V C 2.523 178.667 176.094 0.083 0.000 1.053 299 V CA 1.456 63.810 62.300 0.091 0.000 1.068 299 V CB -0.532 31.413 31.823 0.205 0.000 0.689 299 V HN 0.409 nan 8.190 nan 0.000 0.462 300 R N 0.602 121.151 120.500 0.081 0.000 2.112 300 R HA -0.088 4.251 4.340 -0.001 0.000 0.216 300 R C 2.344 178.643 176.300 -0.002 0.000 1.080 300 R CA 1.624 57.754 56.100 0.050 0.000 0.996 300 R CB -0.148 30.189 30.300 0.062 0.000 0.902 300 R HN 0.618 nan 8.270 nan 0.000 0.449 301 T N -2.106 112.426 114.554 -0.036 0.000 3.057 301 T HA 0.173 4.522 4.350 -0.001 0.000 0.254 301 T C 1.015 175.620 174.700 -0.159 0.000 1.094 301 T CA 0.142 62.191 62.100 -0.086 0.000 1.088 301 T CB 0.362 69.177 68.868 -0.088 0.000 0.934 301 T HN -0.041 nan 8.240 nan 0.000 0.497 302 K N 0.733 121.030 120.400 -0.172 0.000 2.564 302 K HA 0.380 4.699 4.320 -0.001 0.000 0.205 302 K C 1.483 178.059 176.600 -0.040 0.000 1.053 302 K CA -0.244 55.928 56.287 -0.191 0.000 1.072 302 K CB 0.672 32.925 32.500 -0.412 0.000 0.822 302 K HN 0.223 nan 8.250 nan 0.000 0.497 303 R N 2.281 122.770 120.500 -0.018 0.000 2.143 303 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 303 R C 0.954 177.269 176.300 0.026 0.000 1.126 303 R CA 2.484 58.593 56.100 0.016 0.000 0.927 303 R CB -0.387 29.923 30.300 0.017 0.000 0.860 303 R HN 0.041 nan 8.270 nan 0.000 0.433 304 D N -1.281 119.133 120.400 0.024 0.000 2.178 304 D HA -0.138 4.502 4.640 -0.001 0.000 0.202 304 D C 1.575 177.886 176.300 0.018 0.000 0.974 304 D CA 1.153 55.161 54.000 0.015 0.000 0.841 304 D CB -0.501 40.304 40.800 0.009 0.000 0.953 304 D HN 0.418 nan 8.370 nan 0.000 0.478 305 W N 1.380 122.591 121.300 -0.149 0.000 2.358 305 W HA -0.101 4.558 4.660 -0.001 0.000 0.303 305 W C 1.925 178.324 176.519 -0.201 0.000 1.208 305 W CA 1.088 58.317 57.345 -0.194 0.000 1.274 305 W CB -0.247 29.046 29.460 -0.278 0.000 1.138 305 W HN -0.094 nan 8.180 nan 0.000 0.515 306 L N -0.457 120.820 121.223 0.091 0.000 2.017 306 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 306 L C 2.295 179.107 176.870 -0.097 0.000 1.073 306 L CA 1.365 56.189 54.840 -0.026 0.000 0.745 306 L CB -1.477 40.591 42.059 0.016 0.000 0.894 306 L HN -0.155 nan 8.230 nan 0.000 0.432 307 V N 0.189 120.069 119.914 -0.057 0.000 2.332 307 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 307 V C 2.544 178.583 176.094 -0.092 0.000 1.055 307 V CA 2.075 64.348 62.300 -0.045 0.000 1.038 307 V CB -0.616 31.195 31.823 -0.021 0.000 0.651 307 V HN 0.451 nan 8.190 nan 0.000 0.450 308 K N -0.450 119.854 120.400 -0.161 0.000 2.209 308 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 308 K C 1.931 178.385 176.600 -0.242 0.000 1.048 308 K CA 1.061 57.229 56.287 -0.198 0.000 0.940 308 K CB -0.002 32.349 32.500 -0.248 0.000 0.729 308 K HN 0.389 nan 8.250 nan 0.000 0.451 309 Q N 0.434 120.038 119.800 -0.327 0.000 2.365 309 Q HA 0.060 4.400 4.340 -0.001 0.000 0.203 309 Q C -0.315 175.667 176.000 -0.030 0.000 0.929 309 Q CA 0.124 55.782 55.803 -0.240 0.000 0.948 309 Q CB 0.693 29.192 28.738 -0.397 0.000 1.043 309 Q HN 0.202 nan 8.270 nan 0.000 0.505 310 R N -0.740 119.740 120.500 -0.034 0.000 3.651 310 R HA -0.214 4.125 4.340 -0.001 0.000 0.292 310 R C 0.894 177.235 176.300 0.068 0.000 1.161 310 R CA 0.782 56.894 56.100 0.020 0.000 0.787 310 R CB -2.522 27.792 30.300 0.024 0.000 1.249 310 R HN 0.556 nan 8.270 nan 0.000 0.476 311 G N -0.200 108.636 108.800 0.061 0.000 2.629 311 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.313 311 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.313 311 G C 0.745 175.670 174.900 0.042 0.000 1.217 311 G CA 0.616 45.742 45.100 0.043 0.000 0.994 311 G HN 0.381 nan 8.290 nan 0.000 0.549 312 W N 1.327 122.716 121.300 0.149 0.000 2.905 312 W HA 0.268 4.927 4.660 -0.002 0.000 0.251 312 W C 2.244 178.817 176.519 0.089 0.000 1.305 312 W CA 0.578 57.981 57.345 0.098 0.000 1.465 312 W CB 0.183 29.663 29.460 0.034 0.000 1.122 312 W HN 0.381 nan 8.180 nan 0.000 0.659 313 D N -0.627 119.911 120.400 0.230 0.000 2.183 313 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 313 D C 2.389 178.721 176.300 0.053 0.000 0.969 313 D CA 1.545 55.624 54.000 0.131 0.000 0.842 313 D CB -0.802 40.051 40.800 0.090 0.000 0.957 313 D HN 0.232 nan 8.370 nan 0.000 0.484 314 G N 0.224 109.048 108.800 0.039 0.000 2.408 314 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 314 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 314 G C 1.472 176.136 174.900 -0.393 0.000 1.150 314 G CA 0.192 45.288 45.100 -0.008 0.000 0.776 314 G HN 0.232 nan 8.290 nan 0.000 0.542 315 F N 1.512 120.922 119.950 -0.901 0.000 2.046 315 F HA -0.139 4.388 4.527 0.000 0.000 0.297 315 F C 2.710 178.369 175.800 -0.236 0.000 1.123 315 F CA 1.794 59.095 58.000 -1.165 0.000 1.199 315 F CB -0.502 38.054 39.000 -0.741 0.000 0.972 315 F HN 0.000 nan 8.300 nan 0.000 0.474 316 V N 0.411 120.339 119.914 0.024 0.000 2.282 316 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 316 V C 2.376 178.455 176.094 -0.025 0.000 1.057 316 V CA 2.326 64.644 62.300 0.030 0.000 1.032 316 V CB -0.833 31.070 31.823 0.133 0.000 0.645 316 V HN 0.359 nan 8.190 nan 0.000 0.447 317 E N -0.127 120.040 120.200 -0.055 0.000 2.051 317 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 317 E C 1.900 178.469 176.600 -0.052 0.000 0.991 317 E CA 1.580 57.949 56.400 -0.051 0.000 0.799 317 E CB -0.450 29.224 29.700 -0.043 0.000 0.748 317 E HN 0.542 nan 8.360 nan 0.000 0.449 318 F N -0.559 119.204 119.950 -0.312 0.000 2.134 318 F HA -0.105 4.423 4.527 0.001 0.000 0.299 318 F C 1.284 176.801 175.800 -0.471 0.000 1.097 318 F CA 1.238 58.989 58.000 -0.416 0.000 1.264 318 F CB -0.104 38.517 39.000 -0.632 0.000 1.001 318 F HN 0.020 nan 8.300 nan 0.000 0.479 319 F N -1.040 118.801 119.950 -0.182 0.000 2.692 319 F HA 0.125 4.651 4.527 -0.001 0.000 0.303 319 F C 0.418 176.120 175.800 -0.163 0.000 1.114 319 F CA -0.120 57.747 58.000 -0.222 0.000 1.361 319 F CB -1.268 37.547 39.000 -0.308 0.000 1.063 319 F HN -0.103 nan 8.300 nan 0.000 0.550 320 H N 1.287 120.299 119.070 -0.095 0.000 2.878 320 H HA 0.398 4.953 4.556 -0.002 0.000 0.290 320 H C -0.362 174.916 175.328 -0.082 0.000 1.065 320 H CA -0.708 55.299 56.048 -0.069 0.000 1.477 320 H CB 0.505 30.226 29.762 -0.068 0.000 1.484 320 H HN -0.005 nan 8.280 nan 0.000 0.504 321 V N 2.813 122.466 119.914 -0.436 0.000 2.630 321 V HA 0.517 4.636 4.120 -0.001 0.000 0.305 321 V C 0.026 175.904 176.094 -0.361 0.000 1.046 321 V CA -0.985 61.134 62.300 -0.300 0.000 0.934 321 V CB 1.974 33.697 31.823 -0.167 0.000 1.003 321 V HN 0.691 nan 8.190 nan 0.000 0.451 322 E N 0.000 120.083 120.200 -0.195 0.000 2.725 322 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 322 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 322 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440