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 1ksx_1_E DATA FIRST_RESID 159 DATA SEQUENCE ATVFKLGLFK SLFLCSFHDI TRLFKNDKTT NQQWVLAVFG LAEVFFEASF DATA SEQUENCE ELLKKQCSFL QMQKRSHEGG TCAVYLICFN TAKSRETVRN LMANMLNVRE DATA SEQUENCE ECLMLQPPKI RGLSAALFWF KSSLSPATLK HGALPEWIRA QTTLN 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.640 177.584 0.093 0.000 1.274 159 A CA 0.000 52.095 52.037 0.096 0.000 0.836 159 A CB 0.000 19.034 19.000 0.056 0.000 0.831 160 T N 0.273 114.866 114.554 0.066 0.000 2.699 160 T HA -0.203 4.147 4.350 0.000 0.000 0.268 160 T C 1.912 176.638 174.700 0.042 0.000 1.036 160 T CA 2.100 64.231 62.100 0.051 0.000 1.147 160 T CB -0.634 68.272 68.868 0.063 0.000 0.862 160 T HN 0.878 nan 8.240 nan 0.000 0.446 161 V N 0.526 120.463 119.914 0.039 0.000 2.277 161 V HA -0.280 3.840 4.120 0.000 0.000 0.255 161 V C 1.985 178.024 176.094 -0.092 0.000 1.074 161 V CA 1.995 64.280 62.300 -0.025 0.000 1.058 161 V CB -0.636 31.151 31.823 -0.060 0.000 0.656 161 V HN 0.471 nan 8.190 nan 0.000 0.449 162 F N 0.478 120.391 119.950 -0.062 0.000 2.074 162 F HA -0.004 4.523 4.527 0.000 0.000 0.293 162 F C 2.435 178.099 175.800 -0.226 0.000 1.116 162 F CA 2.249 60.178 58.000 -0.117 0.000 1.212 162 F CB -0.608 38.312 39.000 -0.135 0.000 0.998 162 F HN 0.101 nan 8.300 nan 0.000 0.471 163 K N 0.282 120.614 120.400 -0.114 0.000 2.032 163 K HA -0.264 4.056 4.320 0.000 0.000 0.218 163 K C 2.033 178.572 176.600 -0.102 0.000 1.054 163 K CA 2.139 58.144 56.287 -0.469 0.000 0.941 163 K CB -0.942 31.502 32.500 -0.093 0.000 0.720 163 K HN 0.267 nan 8.250 nan 0.000 0.449 164 L N 0.177 121.411 121.223 0.018 0.000 1.971 164 L HA -0.206 4.134 4.340 0.000 0.000 0.215 164 L C 2.696 179.672 176.870 0.176 0.000 1.072 164 L CA 1.711 56.619 54.840 0.113 0.000 0.758 164 L CB -1.216 40.884 42.059 0.069 0.000 0.889 164 L HN 0.459 nan 8.230 nan 0.000 0.433 165 G N 0.071 108.907 108.800 0.059 0.000 2.469 165 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 165 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 165 G C 1.554 176.523 174.900 0.115 0.000 1.150 165 G CA 1.066 46.190 45.100 0.039 0.000 0.763 165 G HN 0.251 nan 8.290 nan 0.000 0.561 166 L N -0.347 120.952 121.223 0.127 0.000 2.093 166 L HA 0.194 4.534 4.340 0.000 0.000 0.208 166 L C 2.404 179.472 176.870 0.330 0.000 1.085 166 L CA 1.440 56.388 54.840 0.179 0.000 0.755 166 L CB -0.730 41.352 42.059 0.038 0.000 0.904 166 L HN 0.275 nan 8.230 nan 0.000 0.435 167 F N 0.292 120.428 119.950 0.309 0.000 2.102 167 F HA -0.252 4.275 4.527 0.000 0.000 0.298 167 F C 2.535 178.560 175.800 0.375 0.000 1.105 167 F CA 2.079 60.349 58.000 0.449 0.000 1.239 167 F CB -0.078 39.138 39.000 0.360 0.000 0.991 167 F HN 0.081 nan 8.300 nan 0.000 0.474 168 K N 0.465 120.996 120.400 0.218 0.000 1.969 168 K HA -0.244 4.076 4.320 0.000 0.000 0.216 168 K C 2.378 178.990 176.600 0.019 0.000 1.048 168 K CA 2.216 58.545 56.287 0.070 0.000 0.948 168 K CB -0.596 31.979 32.500 0.124 0.000 0.726 168 K HN 0.386 nan 8.250 nan 0.000 0.442 169 S N 0.551 116.290 115.700 0.065 0.000 2.423 169 S HA -0.189 4.281 4.470 0.000 0.000 0.238 169 S C 1.916 176.514 174.600 -0.003 0.000 1.028 169 S CA 1.414 59.654 58.200 0.067 0.000 1.000 169 S CB -0.451 62.837 63.200 0.146 0.000 0.797 169 S HN 0.372 nan 8.310 nan 0.000 0.487 170 L N -1.853 119.316 121.223 -0.091 0.000 2.298 170 L HA 0.333 4.673 4.340 0.000 0.000 0.209 170 L C 1.351 177.862 176.870 -0.598 0.000 1.084 170 L CA 0.736 55.366 54.840 -0.349 0.000 0.816 170 L CB -0.025 41.830 42.059 -0.340 0.000 0.967 170 L HN 0.299 nan 8.230 nan 0.000 0.460 171 F N -0.976 118.797 119.950 -0.295 0.000 2.706 171 F HA 0.297 4.824 4.527 0.000 0.000 0.313 171 F C 0.870 176.564 175.800 -0.176 0.000 1.096 171 F CA -0.316 57.505 58.000 -0.299 0.000 1.219 171 F CB 0.413 39.012 39.000 -0.668 0.000 1.051 171 F HN -0.205 nan 8.300 nan 0.000 0.568 172 L N 0.048 121.254 121.223 -0.029 0.000 3.865 172 L HA -0.295 4.045 4.340 0.000 0.000 0.408 172 L C -0.333 176.552 176.870 0.025 0.000 1.209 172 L CA 0.386 55.230 54.840 0.008 0.000 0.940 172 L CB -2.684 39.387 42.059 0.020 0.000 1.971 172 L HN 0.462 nan 8.230 nan 0.000 0.899 173 C N -4.574 114.722 119.300 -0.006 0.000 3.275 173 C HA 0.604 5.065 4.460 0.000 0.000 0.345 173 C C 0.394 175.440 174.990 0.094 0.000 1.257 173 C CA -0.416 58.615 59.018 0.021 0.000 1.203 173 C CB 1.418 29.150 27.740 -0.014 0.000 1.492 173 C HN 0.311 nan 8.230 nan 0.000 0.484 174 S N 0.071 115.865 115.700 0.158 0.000 2.576 174 S HA 0.419 4.889 4.470 0.000 0.000 0.276 174 S C 0.519 175.341 174.600 0.370 0.000 1.339 174 S CA -0.202 58.167 58.200 0.282 0.000 1.039 174 S CB 0.249 63.592 63.200 0.237 0.000 0.902 174 S HN 1.131 nan 8.310 nan 0.000 0.516 175 F N 4.282 124.355 119.950 0.205 0.000 2.216 175 F HA -0.075 4.452 4.527 0.000 0.000 0.300 175 F C 2.146 177.827 175.800 -0.198 0.000 1.085 175 F CA 1.940 59.791 58.000 -0.249 0.000 1.326 175 F CB -0.395 38.251 39.000 -0.590 0.000 1.027 175 F HN 0.790 nan 8.300 nan 0.000 0.497 176 H N -0.164 118.902 119.070 -0.006 0.000 2.387 176 H HA -0.153 4.403 4.556 0.000 0.000 0.299 176 H C 1.794 177.036 175.328 -0.143 0.000 1.099 176 H CA 1.600 57.590 56.048 -0.096 0.000 1.315 176 H CB -0.687 29.082 29.762 0.011 0.000 1.380 176 H HN 0.294 nan 8.280 nan 0.000 0.513 177 D N 0.934 121.351 120.400 0.028 0.000 2.271 177 D HA -0.115 4.525 4.640 0.000 0.000 0.207 177 D C 1.971 178.192 176.300 -0.132 0.000 0.983 177 D CA 1.150 55.127 54.000 -0.038 0.000 0.878 177 D CB -0.034 40.745 40.800 -0.036 0.000 0.920 177 D HN 0.608 nan 8.370 nan 0.000 0.479 178 I N -2.510 117.908 120.570 -0.255 0.000 4.082 178 I HA 0.157 4.327 4.170 0.000 0.000 0.337 178 I C 0.197 176.232 176.117 -0.137 0.000 1.352 178 I CA -0.172 60.986 61.300 -0.237 0.000 1.097 178 I CB 0.579 38.285 38.000 -0.491 0.000 1.048 178 I HN -0.227 nan 8.210 nan 0.000 0.393 179 T N 0.026 114.418 114.554 -0.271 0.000 2.901 179 T HA 0.647 4.998 4.350 0.000 0.000 0.293 179 T C -0.365 174.224 174.700 -0.184 0.000 1.084 179 T CA -0.890 61.045 62.100 -0.275 0.000 1.008 179 T CB 2.527 71.089 68.868 -0.511 0.000 1.170 179 T HN 0.478 nan 8.240 nan 0.000 0.509 180 R N 0.945 121.329 120.500 -0.193 0.000 2.664 180 R HA 0.773 5.114 4.340 0.000 0.000 0.286 180 R C -0.643 175.617 176.300 -0.066 0.000 0.967 180 R CA -1.147 54.888 56.100 -0.109 0.000 0.933 180 R CB 1.287 31.520 30.300 -0.112 0.000 1.146 180 R HN 0.758 nan 8.270 nan 0.000 0.468 181 L N 2.261 123.512 121.223 0.048 0.000 2.397 181 L HA 0.397 4.737 4.340 0.000 0.000 0.271 181 L C -1.246 175.828 176.870 0.341 0.000 1.148 181 L CA -0.440 54.484 54.840 0.140 0.000 0.825 181 L CB 0.487 42.621 42.059 0.125 0.000 1.117 181 L HN 0.625 nan 8.230 nan 0.000 0.456 182 F N 4.016 123.978 119.950 0.020 0.000 2.610 182 F HA 0.315 4.842 4.527 0.000 0.000 0.355 182 F C 0.688 176.527 175.800 0.065 0.000 1.140 182 F CA -1.348 56.668 58.000 0.027 0.000 1.037 182 F CB 1.507 40.530 39.000 0.039 0.000 1.287 182 F HN 0.519 nan 8.300 nan 0.000 0.457 183 K N 0.182 120.675 120.400 0.154 0.000 2.504 183 K HA 0.003 4.323 4.320 0.000 0.000 0.195 183 K C 0.326 176.982 176.600 0.093 0.000 1.036 183 K CA 0.436 56.790 56.287 0.111 0.000 0.984 183 K CB 0.376 32.912 32.500 0.060 0.000 0.788 183 K HN 0.233 nan 8.250 nan 0.000 0.488 184 N N 1.584 120.332 118.700 0.079 0.000 2.392 184 N HA 0.047 4.787 4.740 0.000 0.000 0.283 184 N C -0.459 175.135 175.510 0.139 0.000 1.003 184 N CA -0.263 52.826 53.050 0.066 0.000 0.892 184 N CB 1.663 40.147 38.487 -0.006 0.000 1.193 184 N HN -0.013 nan 8.380 nan 0.000 0.487 185 D N 2.309 122.783 120.400 0.124 0.000 2.264 185 D HA -0.066 4.574 4.640 0.000 0.000 0.208 185 D C 0.701 177.078 176.300 0.128 0.000 0.966 185 D CA 1.020 55.105 54.000 0.143 0.000 0.864 185 D CB 0.615 41.465 40.800 0.084 0.000 0.933 185 D HN 0.568 nan 8.370 nan 0.000 0.499 186 K N 0.455 120.907 120.400 0.086 0.000 2.459 186 K HA 0.036 4.357 4.320 0.000 0.000 0.193 186 K C 0.418 177.072 176.600 0.089 0.000 1.030 186 K CA 0.203 56.530 56.287 0.066 0.000 1.026 186 K CB 0.257 32.775 32.500 0.031 0.000 0.809 186 K HN -0.039 nan 8.250 nan 0.000 0.504 187 T N 2.727 117.351 114.554 0.116 0.000 2.769 187 T HA -0.005 4.345 4.350 0.000 0.000 0.293 187 T C 0.368 175.236 174.700 0.280 0.000 0.931 187 T CA 0.157 62.312 62.100 0.092 0.000 1.139 187 T CB 0.802 69.597 68.868 -0.121 0.000 0.881 187 T HN 0.222 nan 8.240 nan 0.000 0.532 188 T N 2.969 117.649 114.554 0.209 0.000 2.907 188 T HA 0.419 4.769 4.350 0.000 0.000 0.298 188 T C -0.197 174.711 174.700 0.347 0.000 1.017 188 T CA -0.676 61.590 62.100 0.277 0.000 1.118 188 T CB 0.440 69.401 68.868 0.155 0.000 0.948 188 T HN 0.632 nan 8.240 nan 0.000 0.531 189 N N 1.839 120.811 118.700 0.454 0.000 2.484 189 N HA 0.281 5.021 4.740 0.000 0.000 0.269 189 N C 0.356 176.100 175.510 0.391 0.000 1.237 189 N CA -0.624 52.606 53.050 0.301 0.000 0.838 189 N CB 1.883 40.360 38.487 -0.017 0.000 1.593 189 N HN 0.688 nan 8.380 nan 0.000 0.485 190 Q N 0.150 120.075 119.800 0.209 0.000 2.134 190 Q HA 0.169 4.509 4.340 0.000 0.000 0.195 190 Q C -0.257 175.918 176.000 0.291 0.000 0.958 190 Q CA 0.851 56.830 55.803 0.293 0.000 0.840 190 Q CB 0.256 29.100 28.738 0.177 0.000 0.918 190 Q HN 0.551 nan 8.270 nan 0.000 0.467 191 Q N -0.393 119.409 119.800 0.003 0.000 2.261 191 Q HA 0.212 4.552 4.340 0.000 0.000 0.252 191 Q C -1.544 174.248 176.000 -0.347 0.000 0.915 191 Q CA -0.008 55.751 55.803 -0.073 0.000 0.915 191 Q CB 0.914 29.585 28.738 -0.111 0.000 1.204 191 Q HN 0.103 nan 8.270 nan 0.000 0.421 192 W N 1.058 122.336 121.300 -0.037 0.000 3.127 192 W HA 0.501 5.161 4.660 0.000 0.000 0.330 192 W C -1.280 175.228 176.519 -0.019 0.000 1.187 192 W CA -0.604 56.727 57.345 -0.024 0.000 1.198 192 W CB 1.395 30.903 29.460 0.080 0.000 1.408 192 W HN 0.219 nan 8.180 nan 0.000 0.529 193 V N 4.097 124.176 119.914 0.275 0.000 2.417 193 V HA 0.542 4.662 4.120 0.000 0.000 0.291 193 V C -1.009 175.308 176.094 0.371 0.000 1.024 193 V CA -0.904 61.562 62.300 0.277 0.000 0.861 193 V CB 1.244 33.184 31.823 0.196 0.000 0.985 193 V HN 0.354 nan 8.190 nan 0.000 0.436 194 L N 5.046 126.471 121.223 0.336 0.000 2.385 194 L HA 0.937 5.278 4.340 0.000 0.000 0.273 194 L C -0.176 176.796 176.870 0.171 0.000 0.990 194 L CA -0.401 54.563 54.840 0.207 0.000 0.821 194 L CB 1.707 43.784 42.059 0.030 0.000 1.279 194 L HN 0.703 nan 8.230 nan 0.000 0.412 195 A N 5.118 127.885 122.820 -0.087 0.000 2.304 195 A HA 0.784 5.104 4.320 0.000 0.000 0.314 195 A C -1.334 175.953 177.584 -0.495 0.000 1.187 195 A CA -0.508 51.327 52.037 -0.336 0.000 0.810 195 A CB 1.178 19.716 19.000 -0.769 0.000 1.183 195 A HN 0.537 nan 8.150 nan 0.000 0.487 196 V N 2.782 122.467 119.914 -0.383 0.000 2.448 196 V HA 0.501 4.621 4.120 0.000 0.000 0.295 196 V C -1.089 174.784 176.094 -0.368 0.000 1.025 196 V CA -0.379 61.738 62.300 -0.305 0.000 0.859 196 V CB 0.993 32.804 31.823 -0.020 0.000 0.988 196 V HN 0.694 nan 8.190 nan 0.000 0.431 197 F N 2.337 122.333 119.950 0.076 0.000 2.415 197 F HA 0.700 5.227 4.527 0.000 0.000 0.348 197 F C 1.138 176.973 175.800 0.057 0.000 1.119 197 F CA -0.170 57.874 58.000 0.074 0.000 1.069 197 F CB 1.564 40.595 39.000 0.052 0.000 1.124 197 F HN 0.770 nan 8.300 nan 0.000 0.472 198 G N 2.403 111.346 108.800 0.238 0.000 2.132 198 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 198 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 198 G C -0.427 174.554 174.900 0.135 0.000 1.000 198 G CA -0.649 44.543 45.100 0.153 0.000 0.693 198 G HN 0.609 nan 8.290 nan 0.000 0.515 199 L N 1.277 122.587 121.223 0.145 0.000 2.453 199 L HA 0.657 4.998 4.340 0.000 0.000 0.272 199 L C 0.883 177.874 176.870 0.201 0.000 1.182 199 L CA 0.423 55.373 54.840 0.184 0.000 0.858 199 L CB 0.662 42.856 42.059 0.226 0.000 1.120 199 L HN 0.830 nan 8.230 nan 0.000 0.474 200 A N 3.810 126.813 122.820 0.304 0.000 2.328 200 A HA 0.356 4.676 4.320 0.000 0.000 0.284 200 A C 1.046 178.787 177.584 0.262 0.000 1.160 200 A CA -0.214 51.999 52.037 0.294 0.000 0.818 200 A CB 0.448 19.718 19.000 0.451 0.000 1.087 200 A HN 0.894 nan 8.150 nan 0.000 0.504 201 E N 2.602 122.890 120.200 0.147 0.000 2.095 201 E HA -0.251 4.099 4.350 0.000 0.000 0.212 201 E C 1.677 178.372 176.600 0.158 0.000 1.044 201 E CA 2.627 59.109 56.400 0.137 0.000 0.857 201 E CB -0.461 29.276 29.700 0.062 0.000 0.764 201 E HN 0.833 nan 8.360 nan 0.000 0.462 202 V N -0.370 119.552 119.914 0.013 0.000 2.282 202 V HA -0.276 3.844 4.120 0.000 0.000 0.249 202 V C 2.088 178.124 176.094 -0.097 0.000 1.057 202 V CA 2.464 64.696 62.300 -0.114 0.000 1.032 202 V CB -0.630 31.007 31.823 -0.310 0.000 0.645 202 V HN 0.371 nan 8.190 nan 0.000 0.447 203 F N -0.056 119.976 119.950 0.136 0.000 2.084 203 F HA -0.021 4.506 4.527 0.001 0.000 0.296 203 F C 2.142 178.056 175.800 0.191 0.000 1.111 203 F CA 2.123 60.205 58.000 0.136 0.000 1.224 203 F CB -1.314 37.762 39.000 0.126 0.000 0.991 203 F HN 0.293 nan 8.300 nan 0.000 0.471 204 F N 1.323 121.451 119.950 0.297 0.000 2.087 204 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 204 F C 2.317 178.230 175.800 0.189 0.000 1.100 204 F CA 2.014 60.162 58.000 0.246 0.000 1.226 204 F CB -0.602 38.495 39.000 0.162 0.000 0.983 204 F HN 0.047 nan 8.300 nan 0.000 0.479 205 E N 0.113 120.416 120.200 0.172 0.000 2.031 205 E HA -0.240 4.110 4.350 0.000 0.000 0.193 205 E C 2.424 179.058 176.600 0.057 0.000 0.994 205 E CA 1.089 57.524 56.400 0.057 0.000 0.800 205 E CB -0.567 29.189 29.700 0.094 0.000 0.752 205 E HN 0.509 nan 8.360 nan 0.000 0.447 206 A N 1.644 124.512 122.820 0.079 0.000 1.859 206 A HA -0.286 4.034 4.320 0.000 0.000 0.217 206 A C 2.376 180.002 177.584 0.070 0.000 1.198 206 A CA 2.759 54.841 52.037 0.075 0.000 0.629 206 A CB -1.142 17.919 19.000 0.101 0.000 0.830 206 A HN 0.389 nan 8.150 nan 0.000 0.446 207 S N -0.682 115.087 115.700 0.115 0.000 2.399 207 S HA -0.332 4.138 4.470 0.000 0.000 0.235 207 S C 1.763 176.395 174.600 0.054 0.000 1.063 207 S CA 2.045 60.310 58.200 0.108 0.000 1.070 207 S CB -1.020 62.307 63.200 0.211 0.000 0.904 207 S HN 0.718 nan 8.310 nan 0.000 0.456 208 F N 3.406 123.266 119.950 -0.149 0.000 2.026 208 F HA -0.072 4.455 4.527 -0.000 0.000 0.296 208 F C 2.529 178.239 175.800 -0.150 0.000 1.133 208 F CA 2.106 59.986 58.000 -0.200 0.000 1.188 208 F CB -0.757 38.073 39.000 -0.282 0.000 0.968 208 F HN 0.082 nan 8.300 nan 0.000 0.476 209 E N 0.775 120.766 120.200 -0.348 0.000 2.130 209 E HA -0.239 4.111 4.350 0.000 0.000 0.196 209 E C 2.514 178.921 176.600 -0.322 0.000 0.998 209 E CA 1.590 57.747 56.400 -0.405 0.000 0.806 209 E CB -0.862 28.760 29.700 -0.130 0.000 0.738 209 E HN 0.498 nan 8.360 nan 0.000 0.459 210 L N 0.120 121.232 121.223 -0.185 0.000 2.027 210 L HA -0.143 4.197 4.340 0.000 0.000 0.206 210 L C 2.612 179.397 176.870 -0.142 0.000 1.074 210 L CA 0.733 55.500 54.840 -0.121 0.000 0.745 210 L CB -0.313 41.722 42.059 -0.040 0.000 0.898 210 L HN 0.108 nan 8.230 nan 0.000 0.433 211 L N -0.514 120.618 121.223 -0.152 0.000 2.131 211 L HA -0.215 4.125 4.340 0.000 0.000 0.210 211 L C 2.627 179.347 176.870 -0.251 0.000 1.092 211 L CA 1.046 55.810 54.840 -0.127 0.000 0.759 211 L CB -0.436 41.572 42.059 -0.085 0.000 0.903 211 L HN 0.218 nan 8.230 nan 0.000 0.435 212 K N 0.480 120.593 120.400 -0.477 0.000 2.034 212 K HA -0.243 4.077 4.320 0.000 0.000 0.214 212 K C 1.885 178.267 176.600 -0.363 0.000 1.051 212 K CA 1.517 57.392 56.287 -0.686 0.000 0.931 212 K CB -0.303 31.657 32.500 -0.899 0.000 0.715 212 K HN 0.318 nan 8.250 nan 0.000 0.446 213 K N 0.854 121.111 120.400 -0.238 0.000 2.520 213 K HA -0.199 4.121 4.320 0.000 0.000 0.197 213 K C 1.318 177.892 176.600 -0.043 0.000 1.044 213 K CA 1.316 57.534 56.287 -0.114 0.000 0.938 213 K CB -0.084 32.364 32.500 -0.087 0.000 0.767 213 K HN 0.486 nan 8.250 nan 0.000 0.481 214 Q N -1.428 118.357 119.800 -0.025 0.000 2.013 214 Q HA 0.204 4.544 4.340 0.000 0.000 0.233 214 Q C -0.875 175.195 176.000 0.116 0.000 0.834 214 Q CA -0.436 55.408 55.803 0.069 0.000 1.040 214 Q CB 0.142 28.948 28.738 0.112 0.000 1.248 214 Q HN 0.001 nan 8.270 nan 0.000 0.425 215 C N 1.127 120.446 119.300 0.031 0.000 2.482 215 C HA 0.465 4.925 4.460 0.000 0.000 0.317 215 C C 1.716 176.775 174.990 0.115 0.000 1.197 215 C CA 0.020 59.049 59.018 0.018 0.000 1.432 215 C CB 1.853 29.517 27.740 -0.127 0.000 2.062 215 C HN 0.647 nan 8.230 nan 0.000 0.471 216 S N 1.503 117.288 115.700 0.141 0.000 2.406 216 S HA 0.023 4.493 4.470 0.000 0.000 0.228 216 S C 0.057 174.809 174.600 0.254 0.000 1.020 216 S CA 0.992 59.297 58.200 0.176 0.000 0.965 216 S CB 0.018 63.306 63.200 0.146 0.000 0.798 216 S HN 0.796 nan 8.310 nan 0.000 0.488 217 F N 0.390 120.380 119.950 0.068 0.000 2.631 217 F HA 0.714 5.241 4.527 0.000 0.000 0.308 217 F C -1.890 173.945 175.800 0.057 0.000 1.097 217 F CA -1.647 56.390 58.000 0.062 0.000 0.952 217 F CB 2.052 41.044 39.000 -0.012 0.000 1.307 217 F HN 0.144 nan 8.300 nan 0.000 0.450 218 L N 4.535 125.097 121.223 -1.100 0.000 2.611 218 L HA 0.494 4.834 4.340 0.000 0.000 0.260 218 L C -2.164 174.178 176.870 -0.881 0.000 0.924 218 L CA -0.119 54.227 54.840 -0.824 0.000 0.901 218 L CB 2.172 44.063 42.059 -0.280 0.000 1.369 218 L HN 0.772 nan 8.230 nan 0.000 0.415 219 Q N 5.003 124.403 119.800 -0.666 0.000 2.303 219 Q HA 0.644 4.984 4.340 0.000 0.000 0.267 219 Q C -1.685 174.231 176.000 -0.140 0.000 1.011 219 Q CA -0.523 55.103 55.803 -0.296 0.000 0.740 219 Q CB 1.594 30.286 28.738 -0.076 0.000 1.250 219 Q HN 0.877 nan 8.270 nan 0.000 0.458 220 M N 2.507 122.008 119.600 -0.165 0.000 2.404 220 M HA 0.412 4.893 4.480 0.000 0.000 0.338 220 M C -0.865 175.447 176.300 0.021 0.000 1.150 220 M CA -0.319 54.838 55.300 -0.240 0.000 1.016 220 M CB 2.200 34.470 32.600 -0.549 0.000 1.672 220 M HN 0.480 nan 8.290 nan 0.000 0.448 221 Q N 2.845 122.724 119.800 0.133 0.000 2.289 221 Q HA 0.432 4.772 4.340 0.000 0.000 0.270 221 Q C -1.781 174.317 176.000 0.162 0.000 1.038 221 Q CA -0.673 55.247 55.803 0.195 0.000 0.812 221 Q CB 2.655 31.528 28.738 0.224 0.000 1.300 221 Q HN 0.650 nan 8.270 nan 0.000 0.427 222 K N 3.541 123.899 120.400 -0.071 0.000 2.397 222 K HA 0.591 4.911 4.320 0.000 0.000 0.253 222 K C -1.235 175.265 176.600 -0.166 0.000 0.932 222 K CA -0.430 55.696 56.287 -0.269 0.000 0.795 222 K CB 1.485 33.385 32.500 -1.000 0.000 1.159 222 K HN 0.624 nan 8.250 nan 0.000 0.424 223 R N 0.978 121.394 120.500 -0.140 0.000 2.836 223 R HA 0.527 4.867 4.340 0.000 0.000 0.269 223 R C -1.242 174.915 176.300 -0.237 0.000 1.010 223 R CA -0.817 55.122 56.100 -0.267 0.000 0.930 223 R CB 2.253 32.215 30.300 -0.563 0.000 1.218 223 R HN 0.941 nan 8.270 nan 0.000 0.473 224 S N -0.371 115.182 115.700 -0.246 0.000 2.643 224 S HA 0.469 4.939 4.470 0.000 0.000 0.266 224 S C -1.230 173.289 174.600 -0.135 0.000 1.130 224 S CA -1.117 56.955 58.200 -0.213 0.000 0.817 224 S CB 1.758 64.902 63.200 -0.093 0.000 1.107 224 S HN 0.986 nan 8.310 nan 0.000 0.471 225 H N -1.333 117.719 119.070 -0.030 0.000 2.863 225 H HA 0.435 4.991 4.556 0.000 0.000 0.274 225 H C 0.601 175.925 175.328 -0.007 0.000 1.457 225 H CA -0.448 55.585 56.048 -0.026 0.000 1.151 225 H CB 0.126 29.867 29.762 -0.034 0.000 1.844 225 H HN 0.649 nan 8.280 nan 0.000 0.562 226 E N 1.069 121.354 120.200 0.143 0.000 2.070 226 E HA -0.140 4.210 4.350 0.000 0.000 0.197 226 E C 1.891 178.542 176.600 0.085 0.000 1.004 226 E CA 1.823 58.255 56.400 0.053 0.000 0.805 226 E CB -1.116 28.563 29.700 -0.035 0.000 0.744 226 E HN 0.756 nan 8.360 nan 0.000 0.451 227 G N 0.862 109.683 108.800 0.035 0.000 2.470 227 G HA2 0.173 4.133 3.960 0.000 0.000 0.220 227 G HA3 0.173 4.133 3.960 0.000 0.000 0.220 227 G C 0.701 175.740 174.900 0.231 0.000 1.121 227 G CA 0.820 45.978 45.100 0.097 0.000 0.766 227 G HN 0.735 nan 8.290 nan 0.000 0.553 228 G N -2.673 106.338 108.800 0.352 0.000 2.328 228 G HA2 0.470 4.430 3.960 0.000 0.000 0.295 228 G HA3 0.470 4.430 3.960 0.000 0.000 0.295 228 G C -1.383 173.573 174.900 0.094 0.000 1.413 228 G CA 0.224 45.431 45.100 0.180 0.000 0.817 228 G HN 0.604 nan 8.290 nan 0.000 0.546 229 T N -2.010 112.614 114.554 0.117 0.000 2.912 229 T HA 0.645 4.995 4.350 0.000 0.000 0.299 229 T C -1.038 173.794 174.700 0.220 0.000 1.052 229 T CA -0.040 62.108 62.100 0.081 0.000 0.996 229 T CB 1.262 70.165 68.868 0.059 0.000 1.070 229 T HN 1.835 nan 8.240 nan 0.000 0.465 230 C N 3.586 122.993 119.300 0.179 0.000 3.086 230 C HA 0.951 5.411 4.460 0.000 0.000 0.311 230 C C -1.091 174.048 174.990 0.248 0.000 1.260 230 C CA 0.029 59.197 59.018 0.249 0.000 1.426 230 C CB 0.594 28.636 27.740 0.503 0.000 1.826 230 C HN 1.316 nan 8.230 nan 0.000 0.474 231 A N 2.898 125.840 122.820 0.203 0.000 2.449 231 A HA 0.826 5.146 4.320 0.000 0.000 0.302 231 A C -0.738 177.043 177.584 0.329 0.000 1.048 231 A CA -0.091 52.119 52.037 0.289 0.000 0.708 231 A CB 1.435 20.586 19.000 0.252 0.000 1.274 231 A HN 2.156 nan 8.150 nan 0.000 0.410 232 V N -0.454 119.653 119.914 0.323 0.000 2.555 232 V HA 0.866 4.987 4.120 0.000 0.000 0.302 232 V C -1.412 174.916 176.094 0.390 0.000 1.038 232 V CA -0.787 61.717 62.300 0.340 0.000 0.887 232 V CB 1.075 33.048 31.823 0.250 0.000 0.991 232 V HN 0.702 nan 8.190 nan 0.000 0.434 233 Y N 4.168 124.606 120.300 0.230 0.000 2.376 233 Y HA 0.734 5.284 4.550 0.000 0.000 0.340 233 Y C -0.342 175.607 175.900 0.082 0.000 0.965 233 Y CA -1.136 57.050 58.100 0.144 0.000 1.078 233 Y CB 2.162 40.670 38.460 0.081 0.000 1.193 233 Y HN 0.732 nan 8.280 nan 0.000 0.452 234 L N 5.687 126.940 121.223 0.050 0.000 2.335 234 L HA 0.527 4.867 4.340 0.000 0.000 0.268 234 L C -1.312 175.469 176.870 -0.147 0.000 1.037 234 L CA -0.430 54.293 54.840 -0.195 0.000 0.895 234 L CB -0.343 41.315 42.059 -0.668 0.000 1.266 234 L HN 0.402 nan 8.230 nan 0.000 0.439 235 I N 3.088 123.611 120.570 -0.079 0.000 2.577 235 I HA 0.316 4.486 4.170 0.000 0.000 0.300 235 I C -0.177 175.824 176.117 -0.194 0.000 0.990 235 I CA -0.416 60.735 61.300 -0.248 0.000 1.283 235 I CB 1.415 39.127 38.000 -0.481 0.000 1.411 235 I HN 0.545 nan 8.210 nan 0.000 0.515 236 C N 5.700 124.848 119.300 -0.254 0.000 3.418 236 C HA 0.350 4.810 4.460 0.000 0.000 0.238 236 C C -0.010 174.946 174.990 -0.057 0.000 1.205 236 C CA -0.740 58.255 59.018 -0.037 0.000 1.376 236 C CB -1.072 26.770 27.740 0.172 0.000 1.826 236 C HN 0.414 nan 8.230 nan 0.000 0.513 237 F N 2.195 122.238 119.950 0.154 0.000 2.572 237 F HA 0.100 4.627 4.527 0.000 0.000 0.370 237 F C 1.664 177.524 175.800 0.101 0.000 1.103 237 F CA 0.415 58.481 58.000 0.110 0.000 1.286 237 F CB 0.548 39.615 39.000 0.112 0.000 1.105 237 F HN 0.449 nan 8.300 nan 0.000 0.583 238 N N 0.214 119.070 118.700 0.259 0.000 2.443 238 N HA -0.127 4.613 4.740 0.000 0.000 0.184 238 N C 0.648 176.257 175.510 0.164 0.000 1.037 238 N CA 0.889 54.042 53.050 0.171 0.000 0.896 238 N CB -0.040 38.522 38.487 0.125 0.000 0.959 238 N HN 0.543 nan 8.380 nan 0.000 0.442 239 T N -0.498 114.175 114.554 0.199 0.000 2.848 239 T HA 0.599 4.949 4.350 0.000 0.000 0.285 239 T C -0.882 173.915 174.700 0.161 0.000 0.995 239 T CA -0.906 61.276 62.100 0.138 0.000 0.970 239 T CB 1.274 70.184 68.868 0.070 0.000 0.976 239 T HN 0.138 nan 8.240 nan 0.000 0.441 240 A N 4.730 127.638 122.820 0.146 0.000 2.566 240 A HA 0.403 4.723 4.320 0.000 0.000 0.245 240 A C 0.125 177.789 177.584 0.134 0.000 1.056 240 A CA 0.521 52.666 52.037 0.179 0.000 0.757 240 A CB -0.186 18.898 19.000 0.140 0.000 0.979 240 A HN 0.819 nan 8.150 nan 0.000 0.508 241 K N 1.870 122.396 120.400 0.209 0.000 2.427 241 K HA 0.456 4.776 4.320 0.000 0.000 0.252 241 K C -0.007 176.706 176.600 0.188 0.000 0.931 241 K CA -0.454 55.860 56.287 0.046 0.000 0.793 241 K CB 2.068 34.383 32.500 -0.307 0.000 1.211 241 K HN 0.828 nan 8.250 nan 0.000 0.426 242 S N 0.976 116.718 115.700 0.069 0.000 2.600 242 S HA 0.132 4.602 4.470 0.000 0.000 0.265 242 S C 1.167 175.718 174.600 -0.083 0.000 1.325 242 S CA -0.528 57.755 58.200 0.138 0.000 1.002 242 S CB 1.453 64.691 63.200 0.062 0.000 0.921 242 S HN 0.810 nan 8.310 nan 0.000 0.554 243 R N 0.662 121.163 120.500 0.002 0.000 2.091 243 R HA -0.130 4.210 4.340 0.000 0.000 0.238 243 R C 2.009 178.149 176.300 -0.267 0.000 1.136 243 R CA 1.687 57.594 56.100 -0.322 0.000 0.959 243 R CB -0.393 29.935 30.300 0.047 0.000 0.856 243 R HN 0.860 nan 8.270 nan 0.000 0.437 244 E N -0.262 119.867 120.200 -0.119 0.000 2.002 244 E HA -0.198 4.152 4.350 0.000 0.000 0.205 244 E C 1.883 178.374 176.600 -0.180 0.000 1.020 244 E CA 2.304 58.636 56.400 -0.114 0.000 0.856 244 E CB -0.391 29.272 29.700 -0.063 0.000 0.788 244 E HN 0.400 nan 8.360 nan 0.000 0.477 245 T N 1.481 115.930 114.554 -0.175 0.000 2.602 245 T HA -0.245 4.105 4.350 0.000 0.000 0.264 245 T C 2.096 176.608 174.700 -0.314 0.000 1.085 245 T CA 2.125 64.093 62.100 -0.220 0.000 1.164 245 T CB -0.771 67.963 68.868 -0.222 0.000 0.860 245 T HN -0.011 nan 8.240 nan 0.000 0.442 246 V N 1.431 121.077 119.914 -0.447 0.000 2.255 246 V HA -0.241 3.879 4.120 0.000 0.000 0.247 246 V C 2.662 178.547 176.094 -0.348 0.000 1.051 246 V CA 2.189 64.175 62.300 -0.522 0.000 1.018 246 V CB -0.706 30.618 31.823 -0.831 0.000 0.641 246 V HN 0.399 nan 8.190 nan 0.000 0.445 247 R N 0.233 120.542 120.500 -0.318 0.000 2.113 247 R HA -0.223 4.117 4.340 0.000 0.000 0.231 247 R C 2.354 178.552 176.300 -0.171 0.000 1.129 247 R CA 2.324 58.297 56.100 -0.212 0.000 0.915 247 R CB -0.502 29.699 30.300 -0.164 0.000 0.837 247 R HN 0.560 nan 8.270 nan 0.000 0.430 248 N N 1.097 119.704 118.700 -0.155 0.000 2.036 248 N HA -0.246 4.494 4.740 0.000 0.000 0.199 248 N C 1.823 177.252 175.510 -0.134 0.000 1.036 248 N CA 1.700 54.674 53.050 -0.127 0.000 0.870 248 N CB -0.753 37.664 38.487 -0.116 0.000 1.055 248 N HN 0.242 nan 8.380 nan 0.000 0.436 249 L N 0.866 121.992 121.223 -0.162 0.000 1.997 249 L HA -0.149 4.191 4.340 0.000 0.000 0.216 249 L C 2.089 178.881 176.870 -0.131 0.000 1.074 249 L CA 1.872 56.622 54.840 -0.150 0.000 0.763 249 L CB -0.779 41.163 42.059 -0.196 0.000 0.890 249 L HN 0.098 nan 8.230 nan 0.000 0.434 250 M N -0.299 119.212 119.600 -0.149 0.000 2.156 250 M HA 0.012 4.492 4.480 0.000 0.000 0.264 250 M C 2.493 178.702 176.300 -0.151 0.000 1.067 250 M CA 1.601 56.810 55.300 -0.152 0.000 1.131 250 M CB -1.874 30.612 32.600 -0.189 0.000 1.368 250 M HN 0.483 nan 8.290 nan 0.000 0.416 251 A N 0.660 123.396 122.820 -0.141 0.000 1.986 251 A HA -0.252 4.068 4.320 0.000 0.000 0.220 251 A C 2.050 179.549 177.584 -0.141 0.000 1.171 251 A CA 2.471 54.432 52.037 -0.127 0.000 0.640 251 A CB -1.102 17.836 19.000 -0.104 0.000 0.811 251 A HN 0.616 nan 8.150 nan 0.000 0.451 252 N N -1.096 117.525 118.700 -0.132 0.000 2.245 252 N HA -0.058 4.683 4.740 0.000 0.000 0.185 252 N C 1.834 177.253 175.510 -0.152 0.000 1.036 252 N CA 1.452 54.423 53.050 -0.131 0.000 0.857 252 N CB -0.359 38.071 38.487 -0.095 0.000 1.015 252 N HN 0.391 nan 8.380 nan 0.000 0.436 253 M N 0.051 119.585 119.600 -0.109 0.000 2.192 253 M HA -0.157 4.323 4.480 0.000 0.000 0.259 253 M C 0.971 177.214 176.300 -0.097 0.000 1.071 253 M CA 1.516 56.778 55.300 -0.063 0.000 1.082 253 M CB -0.048 32.532 32.600 -0.034 0.000 1.373 253 M HN 0.290 nan 8.290 nan 0.000 0.408 254 L N -0.745 120.366 121.223 -0.187 0.000 2.354 254 L HA 0.068 4.408 4.340 0.000 0.000 0.212 254 L C 0.633 177.103 176.870 -0.667 0.000 1.091 254 L CA 0.138 54.831 54.840 -0.245 0.000 0.828 254 L CB -0.267 41.723 42.059 -0.115 0.000 0.973 254 L HN 0.481 nan 8.230 nan 0.000 0.461 255 N N 0.370 118.733 118.700 -0.562 0.000 2.791 255 N HA -0.149 4.591 4.740 0.000 0.000 0.250 255 N C -0.910 174.404 175.510 -0.327 0.000 1.082 255 N CA 0.717 53.417 53.050 -0.582 0.000 0.680 255 N CB -0.990 36.759 38.487 -1.230 0.000 0.918 255 N HN 0.195 nan 8.380 nan 0.000 0.555 256 V N -1.574 118.223 119.914 -0.194 0.000 2.971 256 V HA 0.679 4.799 4.120 0.000 0.000 0.309 256 V C 0.607 176.657 176.094 -0.073 0.000 1.130 256 V CA -1.150 61.093 62.300 -0.096 0.000 0.964 256 V CB 1.844 33.634 31.823 -0.056 0.000 1.029 256 V HN 0.282 nan 8.190 nan 0.000 0.427 257 R N 1.514 121.989 120.500 -0.041 0.000 2.784 257 R HA 0.190 4.530 4.340 0.000 0.000 0.266 257 R C 1.356 177.637 176.300 -0.032 0.000 1.044 257 R CA 0.507 56.586 56.100 -0.035 0.000 1.151 257 R CB 0.503 30.792 30.300 -0.019 0.000 1.037 257 R HN 0.925 nan 8.270 nan 0.000 0.478 258 E N 1.697 121.876 120.200 -0.036 0.000 2.097 258 E HA -0.273 4.078 4.350 0.000 0.000 0.196 258 E C 1.363 177.956 176.600 -0.011 0.000 1.000 258 E CA 1.698 58.077 56.400 -0.036 0.000 0.804 258 E CB 0.032 29.711 29.700 -0.036 0.000 0.740 258 E HN 0.532 nan 8.360 nan 0.000 0.454 259 E N -0.156 120.045 120.200 0.002 0.000 2.339 259 E HA -0.180 4.170 4.350 0.000 0.000 0.201 259 E C 1.295 177.929 176.600 0.057 0.000 1.015 259 E CA 0.865 57.278 56.400 0.022 0.000 0.841 259 E CB -0.216 29.492 29.700 0.014 0.000 0.754 259 E HN 0.261 nan 8.360 nan 0.000 0.508 260 C N 0.575 119.912 119.300 0.062 0.000 2.559 260 C HA 0.282 4.742 4.460 0.000 0.000 0.300 260 C C 0.437 175.500 174.990 0.122 0.000 1.288 260 C CA -0.522 58.582 59.018 0.142 0.000 1.699 260 C CB -1.460 26.344 27.740 0.107 0.000 1.819 260 C HN 0.212 nan 8.230 nan 0.000 0.600 261 L N 0.331 121.584 121.223 0.051 0.000 2.319 261 L HA 0.653 4.993 4.340 0.000 0.000 0.267 261 L C -0.181 176.673 176.870 -0.027 0.000 1.011 261 L CA -0.356 54.466 54.840 -0.031 0.000 0.818 261 L CB 1.388 43.408 42.059 -0.065 0.000 1.316 261 L HN 0.035 nan 8.230 nan 0.000 0.432 262 M N 3.721 123.254 119.600 -0.111 0.000 2.183 262 M HA 0.452 4.932 4.480 0.000 0.000 0.277 262 M C -1.644 174.658 176.300 0.003 0.000 0.995 262 M CA -0.240 54.972 55.300 -0.146 0.000 0.969 262 M CB 2.307 34.584 32.600 -0.538 0.000 1.659 262 M HN 0.409 nan 8.290 nan 0.000 0.462 263 L N 3.918 125.233 121.223 0.153 0.000 2.372 263 L HA 0.573 4.913 4.340 0.000 0.000 0.274 263 L C -0.759 176.403 176.870 0.487 0.000 0.988 263 L CA -0.504 54.526 54.840 0.317 0.000 0.833 263 L CB 1.868 43.997 42.059 0.117 0.000 1.236 263 L HN 0.580 nan 8.230 nan 0.000 0.410 264 Q N 4.097 124.179 119.800 0.470 0.000 2.377 264 Q HA 0.436 4.776 4.340 0.000 0.000 0.279 264 Q C -2.683 173.171 176.000 -0.244 0.000 1.049 264 Q CA -1.685 54.192 55.803 0.124 0.000 0.825 264 Q CB 3.359 32.135 28.738 0.062 0.000 1.401 264 Q HN 0.239 nan 8.270 nan 0.000 0.404 265 P HA 0.128 nan 4.420 nan 0.000 0.271 265 P C -2.437 174.550 177.300 -0.521 0.000 1.216 265 P CA -0.988 61.531 63.100 -0.968 0.000 0.776 265 P CB 0.162 30.959 31.700 -1.506 0.000 0.881 266 P HA -0.016 nan 4.420 nan 0.000 0.270 266 P C -0.271 176.851 177.300 -0.297 0.000 1.221 266 P CA 0.198 63.171 63.100 -0.212 0.000 0.788 266 P CB 0.626 32.226 31.700 -0.167 0.000 0.904 267 K N 2.201 122.519 120.400 -0.137 0.000 2.268 267 K HA 0.206 4.527 4.320 0.000 0.000 0.276 267 K C 1.338 177.802 176.600 -0.227 0.000 1.080 267 K CA -0.462 55.742 56.287 -0.139 0.000 0.910 267 K CB -0.111 32.381 32.500 -0.013 0.000 1.163 267 K HN 0.345 nan 8.250 nan 0.000 0.465 268 I N 0.920 121.210 120.570 -0.466 0.000 2.270 268 I HA 0.086 4.256 4.170 0.000 0.000 0.239 268 I C 1.024 177.146 176.117 0.009 0.000 1.080 268 I CA 0.051 60.997 61.300 -0.590 0.000 1.383 268 I CB -0.219 37.312 38.000 -0.781 0.000 1.097 268 I HN 0.294 nan 8.210 nan 0.000 0.420 269 R N 2.541 123.024 120.500 -0.028 0.000 2.351 269 R HA 0.515 4.855 4.340 0.000 0.000 0.321 269 R C -0.633 175.708 176.300 0.068 0.000 1.182 269 R CA 0.285 56.413 56.100 0.045 0.000 1.011 269 R CB -0.321 29.982 30.300 0.006 0.000 1.048 269 R HN 0.661 nan 8.270 nan 0.000 0.490 270 G N 3.756 112.631 108.800 0.125 0.000 2.093 270 G HA2 0.082 4.042 3.960 0.000 0.000 0.298 270 G HA3 0.082 4.042 3.960 0.000 0.000 0.298 270 G C -0.599 174.388 174.900 0.146 0.000 1.713 270 G CA -0.623 44.543 45.100 0.111 0.000 0.907 270 G HN 0.500 nan 8.290 nan 0.000 0.702 271 L N 2.271 123.556 121.223 0.102 0.000 2.095 271 L HA 0.145 4.485 4.340 0.000 0.000 0.204 271 L C 2.611 179.541 176.870 0.100 0.000 1.080 271 L CA 2.817 57.715 54.840 0.096 0.000 0.759 271 L CB -0.498 41.597 42.059 0.060 0.000 0.914 271 L HN 0.518 nan 8.230 nan 0.000 0.439 272 S N 0.115 115.864 115.700 0.082 0.000 2.374 272 S HA -0.221 4.249 4.470 0.000 0.000 0.227 272 S C 2.087 176.740 174.600 0.087 0.000 1.037 272 S CA 1.271 59.515 58.200 0.074 0.000 1.024 272 S CB -0.648 62.581 63.200 0.050 0.000 0.861 272 S HN 0.670 nan 8.310 nan 0.000 0.456 273 A N 1.670 124.552 122.820 0.104 0.000 1.855 273 A HA 0.171 4.491 4.320 0.000 0.000 0.215 273 A C 2.419 180.126 177.584 0.205 0.000 1.191 273 A CA 1.657 53.769 52.037 0.125 0.000 0.613 273 A CB -1.281 17.847 19.000 0.213 0.000 0.829 273 A HN 0.519 nan 8.150 nan 0.000 0.442 274 A N -0.147 122.844 122.820 0.285 0.000 1.917 274 A HA -0.135 4.186 4.320 0.000 0.000 0.219 274 A C 2.137 179.850 177.584 0.215 0.000 1.182 274 A CA 1.687 53.884 52.037 0.268 0.000 0.633 274 A CB -0.718 18.381 19.000 0.165 0.000 0.819 274 A HN 0.495 nan 8.150 nan 0.000 0.448 275 L N -2.142 119.187 121.223 0.177 0.000 2.201 275 L HA -0.130 4.210 4.340 0.000 0.000 0.212 275 L C 2.399 179.364 176.870 0.158 0.000 1.105 275 L CA 1.080 56.048 54.840 0.214 0.000 0.775 275 L CB -0.496 41.665 42.059 0.170 0.000 0.913 275 L HN 0.511 nan 8.230 nan 0.000 0.440 276 F N 0.205 120.087 119.950 -0.114 0.000 2.075 276 F HA -0.224 4.303 4.527 0.000 0.000 0.297 276 F C 2.053 177.695 175.800 -0.265 0.000 1.113 276 F CA 1.518 59.337 58.000 -0.301 0.000 1.218 276 F CB -0.481 38.146 39.000 -0.622 0.000 0.984 276 F HN -0.023 nan 8.300 nan 0.000 0.472 277 W N -0.967 120.432 121.300 0.165 0.000 2.358 277 W HA -0.190 4.470 4.660 0.000 0.000 0.303 277 W C 2.435 178.957 176.519 0.005 0.000 1.208 277 W CA 0.818 58.193 57.345 0.049 0.000 1.274 277 W CB -0.997 28.516 29.460 0.089 0.000 1.138 277 W HN 0.124 nan 8.180 nan 0.000 0.515 278 F N 2.093 122.106 119.950 0.105 0.000 2.102 278 F HA -0.196 4.331 4.527 0.000 0.000 0.298 278 F C 2.458 178.246 175.800 -0.019 0.000 1.105 278 F CA 2.103 60.118 58.000 0.025 0.000 1.239 278 F CB -0.896 38.105 39.000 0.001 0.000 0.991 278 F HN -0.238 nan 8.300 nan 0.000 0.474 279 K N 0.065 120.313 120.400 -0.255 0.000 2.044 279 K HA -0.192 4.128 4.320 0.000 0.000 0.210 279 K C 2.224 178.616 176.600 -0.345 0.000 1.049 279 K CA 1.960 58.024 56.287 -0.371 0.000 0.927 279 K CB -0.431 31.943 32.500 -0.211 0.000 0.713 279 K HN 0.322 nan 8.250 nan 0.000 0.443 280 S N 0.880 116.397 115.700 -0.306 0.000 2.365 280 S HA -0.204 4.266 4.470 0.000 0.000 0.221 280 S C 1.964 176.480 174.600 -0.141 0.000 1.037 280 S CA 1.955 60.023 58.200 -0.220 0.000 1.060 280 S CB -0.629 62.462 63.200 -0.182 0.000 0.974 280 S HN 0.661 nan 8.310 nan 0.000 0.427 281 S N 1.731 117.384 115.700 -0.079 0.000 2.481 281 S HA -0.100 4.370 4.470 0.000 0.000 0.253 281 S C 1.584 176.101 174.600 -0.139 0.000 0.998 281 S CA 0.951 59.122 58.200 -0.049 0.000 0.972 281 S CB -0.748 62.474 63.200 0.037 0.000 0.751 281 S HN 0.423 nan 8.310 nan 0.000 0.515 282 L N 0.841 121.906 121.223 -0.262 0.000 2.209 282 L HA 0.123 4.463 4.340 0.000 0.000 0.207 282 L C 1.767 178.544 176.870 -0.154 0.000 1.094 282 L CA 0.480 55.166 54.840 -0.258 0.000 0.790 282 L CB -0.417 41.413 42.059 -0.383 0.000 0.932 282 L HN 0.370 nan 8.230 nan 0.000 0.447 283 S N 0.030 115.649 115.700 -0.136 0.000 2.576 283 S HA 0.107 4.577 4.470 0.000 0.000 0.276 283 S C -1.168 173.389 174.600 -0.072 0.000 1.339 283 S CA -1.294 56.849 58.200 -0.095 0.000 1.039 283 S CB 0.936 64.083 63.200 -0.088 0.000 0.902 283 S HN 0.006 nan 8.310 nan 0.000 0.516 284 P HA 0.038 nan 4.420 nan 0.000 0.216 284 P C 1.373 178.642 177.300 -0.052 0.000 1.156 284 P CA 1.302 64.372 63.100 -0.051 0.000 0.855 284 P CB -0.304 31.370 31.700 -0.043 0.000 0.786 285 A N 0.164 122.956 122.820 -0.048 0.000 1.958 285 A HA -0.143 4.177 4.320 0.000 0.000 0.221 285 A C 1.392 178.954 177.584 -0.036 0.000 1.178 285 A CA 1.600 53.613 52.037 -0.040 0.000 0.642 285 A CB -2.164 16.812 19.000 -0.041 0.000 0.816 285 A HN 0.252 nan 8.150 nan 0.000 0.453 286 T N 1.407 115.938 114.554 -0.038 0.000 2.871 286 T HA 0.336 4.686 4.350 0.000 0.000 0.296 286 T C 0.077 174.715 174.700 -0.102 0.000 0.998 286 T CA 0.220 62.300 62.100 -0.034 0.000 1.162 286 T CB -0.107 68.747 68.868 -0.024 0.000 0.947 286 T HN 0.266 nan 8.240 nan 0.000 0.536 287 L N 4.952 126.064 121.223 -0.184 0.000 2.319 287 L HA 0.414 4.754 4.340 0.000 0.000 0.280 287 L C 0.426 177.119 176.870 -0.296 0.000 1.099 287 L CA -0.338 54.234 54.840 -0.448 0.000 0.828 287 L CB 0.307 41.816 42.059 -0.917 0.000 1.150 287 L HN 0.530 nan 8.230 nan 0.000 0.442 288 K N 2.765 123.065 120.400 -0.167 0.000 2.318 288 K HA 0.622 4.942 4.320 0.000 0.000 0.249 288 K C -0.929 175.799 176.600 0.212 0.000 0.942 288 K CA -0.875 55.426 56.287 0.023 0.000 0.808 288 K CB 2.343 34.878 32.500 0.057 0.000 1.189 288 K HN 0.467 nan 8.250 nan 0.000 0.428 289 H N 0.596 119.723 119.070 0.096 0.000 3.128 289 H HA 0.434 4.990 4.556 0.000 0.000 0.336 289 H C -0.665 174.735 175.328 0.119 0.000 1.026 289 H CA 0.298 56.424 56.048 0.130 0.000 1.376 289 H CB 1.385 31.234 29.762 0.144 0.000 1.882 289 H HN 0.869 nan 8.280 nan 0.000 0.479 290 G N 1.775 110.356 108.800 -0.365 0.000 2.555 290 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 290 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 290 G C -1.090 173.874 174.900 0.106 0.000 1.275 290 G CA -0.426 44.605 45.100 -0.115 0.000 0.871 290 G HN 0.944 nan 8.290 nan 0.000 0.603 291 A N 0.797 123.633 122.820 0.026 0.000 2.350 291 A HA 0.608 4.928 4.320 0.000 0.000 0.293 291 A C 0.918 178.359 177.584 -0.239 0.000 1.231 291 A CA -0.325 51.675 52.037 -0.062 0.000 0.883 291 A CB 0.552 19.511 19.000 -0.068 0.000 1.133 291 A HN 2.112 nan 8.150 nan 0.000 0.533 292 L N 4.535 125.580 121.223 -0.296 0.000 2.795 292 L HA 0.001 4.341 4.340 0.000 0.000 0.290 292 L C -1.938 174.555 176.870 -0.629 0.000 1.206 292 L CA -0.509 53.976 54.840 -0.592 0.000 0.919 292 L CB -0.656 41.231 42.059 -0.287 0.000 1.227 292 L HN 0.474 nan 8.230 nan 0.000 0.483 293 P HA -0.061 nan 4.420 nan 0.000 0.267 293 P C 0.573 177.594 177.300 -0.465 0.000 1.195 293 P CA 0.129 62.859 63.100 -0.617 0.000 0.773 293 P CB 0.564 31.807 31.700 -0.760 0.000 0.837 294 E N 3.487 123.559 120.200 -0.214 0.000 2.005 294 E HA -0.206 4.144 4.350 0.000 0.000 0.198 294 E C 1.620 178.160 176.600 -0.099 0.000 1.010 294 E CA 1.881 58.221 56.400 -0.101 0.000 0.825 294 E CB -1.005 28.710 29.700 0.025 0.000 0.769 294 E HN 0.622 nan 8.360 nan 0.000 0.456 295 W N 0.852 122.114 121.300 -0.063 0.000 2.316 295 W HA -0.208 4.452 4.660 0.000 0.000 0.279 295 W C 1.664 178.175 176.519 -0.015 0.000 1.208 295 W CA 0.912 58.236 57.345 -0.034 0.000 1.182 295 W CB -1.049 28.396 29.460 -0.025 0.000 1.134 295 W HN 0.155 nan 8.180 nan 0.000 0.560 296 I N 0.515 120.686 120.570 -0.665 0.000 2.400 296 I HA -0.146 4.024 4.170 0.000 0.000 0.248 296 I C 3.003 178.964 176.117 -0.261 0.000 1.109 296 I CA 1.109 62.087 61.300 -0.537 0.000 1.425 296 I CB -0.594 36.961 38.000 -0.743 0.000 1.094 296 I HN -0.114 nan 8.210 nan 0.000 0.425 297 R N 1.692 122.036 120.500 -0.261 0.000 2.061 297 R HA -0.145 4.195 4.340 0.000 0.000 0.230 297 R C 2.414 178.634 176.300 -0.132 0.000 1.140 297 R CA 1.698 57.682 56.100 -0.193 0.000 0.940 297 R CB -0.395 29.803 30.300 -0.170 0.000 0.839 297 R HN 0.279 nan 8.270 nan 0.000 0.429 298 A N 0.581 123.350 122.820 -0.085 0.000 2.104 298 A HA -0.254 4.066 4.320 0.000 0.000 0.223 298 A C 1.855 179.423 177.584 -0.026 0.000 1.164 298 A CA 1.844 53.858 52.037 -0.038 0.000 0.659 298 A CB -0.381 18.622 19.000 0.005 0.000 0.808 298 A HN 0.599 nan 8.150 nan 0.000 0.465 299 Q N -1.894 117.890 119.800 -0.027 0.000 2.352 299 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 299 Q C 0.902 176.869 176.000 -0.055 0.000 0.888 299 Q CA 0.950 56.749 55.803 -0.006 0.000 0.934 299 Q CB 0.467 29.242 28.738 0.063 0.000 1.093 299 Q HN 0.771 nan 8.270 nan 0.000 0.523 300 T N -2.424 112.053 114.554 -0.128 0.000 3.266 300 T HA 0.278 4.628 4.350 0.000 0.000 0.278 300 T C 0.112 174.655 174.700 -0.263 0.000 1.010 300 T CA -0.390 61.576 62.100 -0.224 0.000 0.909 300 T CB 0.561 69.203 68.868 -0.376 0.000 1.122 300 T HN -0.218 nan 8.240 nan 0.000 0.536 301 T N 2.845 117.300 114.554 -0.164 0.000 2.863 301 T HA 0.494 4.844 4.350 0.000 0.000 0.285 301 T C -0.242 174.404 174.700 -0.090 0.000 1.009 301 T CA -0.856 61.160 62.100 -0.140 0.000 0.989 301 T CB 1.320 70.119 68.868 -0.116 0.000 1.004 301 T HN 0.088 nan 8.240 nan 0.000 0.455 302 L N 4.460 125.637 121.223 -0.077 0.000 2.574 302 L HA 0.157 4.497 4.340 0.000 0.000 0.281 302 L C 0.982 177.828 176.870 -0.039 0.000 1.212 302 L CA 0.249 55.059 54.840 -0.050 0.000 1.082 302 L CB -1.801 40.233 42.059 -0.041 0.000 1.362 302 L HN 0.561 nan 8.230 nan 0.000 0.451 303 N N 0.000 118.680 118.700 -0.034 0.000 1.763 303 N HA 0.000 4.740 4.740 0.000 0.000 0.220 303 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 303 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667