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 1umr_1_C DATA FIRST_RESID 201 DATA SEQUENCE GFCcPSHWSS YDRYcYKVFK QEMTWADAEK FcTQQHTGSH LVSFHSTEEV DATA SEQUENCE DFVVKMTHQS LKSTFFWIGA NNIWNKCNWQ WSDGTKPEYK EWHEEFEcLI DATA SEQUENCE SRTFDNQWLS APcSDTYSFV cKFEA 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G C 0.000 174.821 174.900 -0.132 0.000 0.946 201 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 202 F N -0.073 119.838 119.950 -0.066 0.000 2.444 202 F HA 0.470 4.997 4.527 0.000 0.000 0.331 202 F C 1.269 177.034 175.800 -0.059 0.000 1.167 202 F CA -0.154 57.815 58.000 -0.052 0.000 1.262 202 F CB 0.756 39.729 39.000 -0.045 0.000 1.196 202 F HN 0.380 nan 8.300 nan 0.000 0.583 203 C N 0.644 120.032 119.300 0.148 0.000 2.335 203 C HA 0.545 5.005 4.460 0.000 0.000 0.363 203 C C 0.006 175.022 174.990 0.045 0.000 1.198 203 C CA -1.159 57.898 59.018 0.067 0.000 2.279 203 C CB 0.833 28.605 27.740 0.052 0.000 2.334 203 C HN 0.773 nan 8.230 nan 0.000 0.559 204 c N 2.534 121.139 118.600 0.008 0.000 2.398 204 c HA 0.530 5.100 4.570 0.000 0.000 0.364 204 c C -1.767 172.335 174.090 0.020 0.000 1.219 204 c CA -0.522 55.777 56.329 -0.050 0.000 2.312 204 c CB 0.111 42.608 42.510 -0.023 0.000 2.428 204 c HN 0.726 nan 8.230 nan 0.000 0.564 205 P HA 0.175 nan 4.420 nan 0.000 0.273 205 P C -0.456 176.944 177.300 0.166 0.000 1.250 205 P CA -0.115 63.034 63.100 0.081 0.000 0.793 205 P CB 0.273 32.017 31.700 0.074 0.000 1.011 206 S N 0.875 116.628 115.700 0.088 0.000 2.560 206 S HA 0.045 4.515 4.470 0.000 0.000 0.284 206 S C 0.352 174.940 174.600 -0.019 0.000 1.327 206 S CA 0.282 58.412 58.200 -0.116 0.000 1.055 206 S CB -0.574 62.429 63.200 -0.329 0.000 0.868 206 S HN 0.586 nan 8.310 nan 0.000 0.506 207 H N -1.638 117.546 119.070 0.191 0.000 3.428 207 H HA -0.132 4.424 4.556 0.000 0.000 0.204 207 H C -0.783 174.599 175.328 0.090 0.000 1.078 207 H CA 1.230 57.339 56.048 0.102 0.000 1.183 207 H CB -1.717 28.077 29.762 0.052 0.000 1.132 207 H HN 0.606 nan 8.280 nan 0.000 0.323 208 W N 0.540 121.908 121.300 0.114 0.000 2.736 208 W HA 0.651 5.311 4.660 -0.000 0.000 0.355 208 W C 0.028 176.617 176.519 0.117 0.000 1.102 208 W CA -0.186 57.222 57.345 0.105 0.000 1.164 208 W CB 1.227 30.742 29.460 0.091 0.000 1.422 208 W HN -0.064 nan 8.180 nan 0.000 0.572 209 S N 0.291 116.260 115.700 0.449 0.000 2.566 209 S HA 0.619 5.089 4.470 0.000 0.000 0.298 209 S C -0.555 174.316 174.600 0.452 0.000 1.083 209 S CA -0.954 57.490 58.200 0.408 0.000 0.978 209 S CB 1.615 65.082 63.200 0.446 0.000 1.073 209 S HN 0.362 nan 8.310 nan 0.000 0.491 210 S N 1.210 117.098 115.700 0.313 0.000 2.525 210 S HA 0.756 5.226 4.470 0.000 0.000 0.290 210 S C -1.137 173.452 174.600 -0.017 0.000 1.152 210 S CA -0.469 57.840 58.200 0.181 0.000 1.072 210 S CB 0.820 64.075 63.200 0.091 0.000 1.027 210 S HN 0.822 nan 8.310 nan 0.000 0.500 211 Y N 1.932 122.124 120.300 -0.179 0.000 2.558 211 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 211 Y C 0.072 175.952 175.900 -0.033 0.000 1.125 211 Y CA 0.002 57.830 58.100 -0.453 0.000 1.039 211 Y CB 1.013 38.557 38.460 -1.525 0.000 1.331 211 Y HN 0.987 nan 8.280 nan 0.000 0.456 212 D N 2.037 121.915 120.400 -0.870 0.000 3.424 212 D HA -0.341 4.299 4.640 0.000 0.000 0.162 212 D C 0.529 176.741 176.300 -0.146 0.000 1.055 212 D CA 3.001 56.735 54.000 -0.444 0.000 1.016 212 D CB -0.294 40.368 40.800 -0.230 0.000 0.500 212 D HN 0.845 nan 8.370 nan 0.000 0.501 213 R N -0.133 120.315 120.500 -0.087 0.000 2.609 213 R HA 0.335 4.675 4.340 0.000 0.000 0.326 213 R C -0.332 175.683 176.300 -0.474 0.000 1.090 213 R CA -0.392 55.547 56.100 -0.268 0.000 1.072 213 R CB -0.087 30.029 30.300 -0.308 0.000 1.330 213 R HN 0.281 nan 8.270 nan 0.000 0.572 214 Y N -0.488 119.773 120.300 -0.065 0.000 2.631 214 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 214 Y C 0.057 175.784 175.900 -0.289 0.000 1.118 214 Y CA -1.187 56.768 58.100 -0.242 0.000 1.206 214 Y CB 1.528 39.823 38.460 -0.274 0.000 1.337 214 Y HN -0.029 nan 8.280 nan 0.000 0.515 215 c N 1.256 119.535 118.600 -0.535 0.000 2.441 215 c HA 0.662 5.233 4.570 0.000 0.000 0.318 215 c C -1.337 172.623 174.090 -0.217 0.000 1.222 215 c CA -1.194 54.883 56.329 -0.421 0.000 1.474 215 c CB -0.372 41.366 42.510 -1.286 0.000 2.125 215 c HN 0.593 nan 8.230 nan 0.000 0.479 216 Y N 1.010 121.545 120.300 0.392 0.000 2.536 216 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 216 Y C -0.003 176.035 175.900 0.230 0.000 1.000 216 Y CA -0.992 57.359 58.100 0.418 0.000 1.051 216 Y CB 1.419 40.078 38.460 0.332 0.000 1.259 216 Y HN 0.555 nan 8.280 nan 0.000 0.468 217 K N 0.961 121.368 120.400 0.011 0.000 2.535 217 K HA 0.650 4.970 4.320 0.000 0.000 0.251 217 K C -1.908 174.423 176.600 -0.448 0.000 0.942 217 K CA -0.662 55.307 56.287 -0.529 0.000 0.798 217 K CB 1.780 33.371 32.500 -1.515 0.000 1.267 217 K HN 0.510 nan 8.250 nan 0.000 0.434 218 V N 4.859 124.462 119.914 -0.519 0.000 2.521 218 V HA 0.244 4.364 4.120 0.000 0.000 0.286 218 V C -0.465 175.109 176.094 -0.868 0.000 1.034 218 V CA 0.145 62.123 62.300 -0.536 0.000 1.045 218 V CB -0.179 31.386 31.823 -0.430 0.000 0.974 218 V HN 0.520 nan 8.190 nan 0.000 0.480 219 F N 3.684 123.287 119.950 -0.578 0.000 2.458 219 F HA 0.471 4.998 4.527 0.000 0.000 0.336 219 F C 1.102 176.542 175.800 -0.601 0.000 1.114 219 F CA -0.696 56.917 58.000 -0.645 0.000 0.987 219 F CB 1.883 40.305 39.000 -0.963 0.000 1.130 219 F HN 0.364 nan 8.300 nan 0.000 0.458 220 K N 0.711 120.984 120.400 -0.211 0.000 2.314 220 K HA 0.008 4.328 4.320 0.000 0.000 0.198 220 K C 0.593 177.142 176.600 -0.086 0.000 1.045 220 K CA 0.155 56.353 56.287 -0.148 0.000 0.988 220 K CB 0.125 32.555 32.500 -0.117 0.000 0.783 220 K HN 0.567 nan 8.250 nan 0.000 0.484 221 Q N 2.001 121.753 119.800 -0.080 0.000 2.364 221 Q HA 0.029 4.369 4.340 0.000 0.000 0.267 221 Q C -0.860 175.189 176.000 0.081 0.000 0.999 221 Q CA 0.591 56.380 55.803 -0.023 0.000 0.886 221 Q CB 0.400 29.100 28.738 -0.063 0.000 1.243 221 Q HN 0.108 nan 8.270 nan 0.000 0.415 222 E N 2.815 123.056 120.200 0.069 0.000 2.200 222 E HA 0.445 4.795 4.350 0.000 0.000 0.283 222 E C -0.400 176.275 176.600 0.125 0.000 1.015 222 E CA -0.076 56.393 56.400 0.114 0.000 0.819 222 E CB 0.983 30.692 29.700 0.014 0.000 1.081 222 E HN 0.532 nan 8.360 nan 0.000 0.397 223 M N 0.868 120.604 119.600 0.228 0.000 2.631 223 M HA 0.260 4.740 4.480 0.000 0.000 0.288 223 M C 0.126 176.624 176.300 0.330 0.000 1.260 223 M CA -1.076 54.314 55.300 0.151 0.000 0.842 223 M CB 2.180 34.763 32.600 -0.028 0.000 1.743 223 M HN 0.462 nan 8.290 nan 0.000 0.461 224 T N -2.114 112.563 114.554 0.206 0.000 2.791 224 T HA -0.036 4.314 4.350 0.000 0.000 0.323 224 T C 0.669 175.386 174.700 0.028 0.000 1.082 224 T CA 0.057 62.313 62.100 0.259 0.000 1.084 224 T CB 0.666 69.600 68.868 0.110 0.000 0.992 224 T HN 0.816 nan 8.240 nan 0.000 0.547 225 W N 1.926 122.910 121.300 -0.527 0.000 2.302 225 W HA -0.166 4.494 4.660 0.000 0.000 0.320 225 W C 2.539 178.722 176.519 -0.560 0.000 1.241 225 W CA 2.481 59.160 57.345 -1.109 0.000 1.264 225 W CB -0.791 27.910 29.460 -1.265 0.000 1.154 225 W HN 0.899 nan 8.180 nan 0.000 0.483 226 A N -0.518 122.254 122.820 -0.080 0.000 1.969 226 A HA -0.174 4.146 4.320 0.000 0.000 0.218 226 A C 1.623 179.042 177.584 -0.276 0.000 1.169 226 A CA 2.050 54.028 52.037 -0.099 0.000 0.635 226 A CB -0.811 18.200 19.000 0.018 0.000 0.810 226 A HN 0.316 nan 8.150 nan 0.000 0.445 227 D N -0.099 120.153 120.400 -0.248 0.000 2.120 227 D HA 0.066 4.706 4.640 0.000 0.000 0.202 227 D C 2.313 178.389 176.300 -0.373 0.000 0.972 227 D CA 1.375 55.242 54.000 -0.222 0.000 0.837 227 D CB -0.423 40.296 40.800 -0.135 0.000 0.989 227 D HN 0.350 nan 8.370 nan 0.000 0.469 228 A N 0.942 123.384 122.820 -0.631 0.000 1.892 228 A HA -0.264 4.056 4.320 0.000 0.000 0.218 228 A C 2.138 179.222 177.584 -0.833 0.000 1.188 228 A CA 2.283 53.607 52.037 -1.188 0.000 0.631 228 A CB -0.686 17.597 19.000 -1.195 0.000 0.822 228 A HN 0.247 nan 8.150 nan 0.000 0.447 229 E N 0.221 119.932 120.200 -0.815 0.000 2.051 229 E HA -0.212 4.138 4.350 0.000 0.000 0.192 229 E C 2.037 178.437 176.600 -0.333 0.000 0.991 229 E CA 1.979 57.985 56.400 -0.656 0.000 0.799 229 E CB -0.285 28.811 29.700 -1.007 0.000 0.748 229 E HN 0.584 nan 8.360 nan 0.000 0.449 230 K N -0.767 119.468 120.400 -0.275 0.000 2.026 230 K HA -0.182 4.138 4.320 0.000 0.000 0.208 230 K C 2.184 178.721 176.600 -0.104 0.000 1.048 230 K CA 1.502 57.699 56.287 -0.150 0.000 0.929 230 K CB -0.493 31.940 32.500 -0.111 0.000 0.713 230 K HN 0.253 nan 8.250 nan 0.000 0.439 231 F N 1.671 121.469 119.950 -0.253 0.000 2.095 231 F HA -0.307 4.220 4.527 0.000 0.000 0.298 231 F C 2.301 177.984 175.800 -0.194 0.000 1.104 231 F CA 1.614 59.486 58.000 -0.213 0.000 1.232 231 F CB -0.480 38.378 39.000 -0.237 0.000 0.987 231 F HN 0.140 nan 8.300 nan 0.000 0.475 232 c N 0.195 118.796 118.600 0.000 0.000 2.401 232 c HA -0.234 4.336 4.570 0.000 0.000 0.276 232 c C 2.871 176.881 174.090 -0.134 0.000 1.233 232 c CA 1.937 58.267 56.329 0.001 0.000 1.753 232 c CB -1.684 40.876 42.510 0.083 0.000 2.029 232 c HN 0.710 nan 8.230 nan 0.000 0.478 233 T N -1.526 112.908 114.554 -0.200 0.000 3.072 233 T HA -0.117 4.234 4.350 0.000 0.000 0.266 233 T C 1.313 175.870 174.700 -0.237 0.000 1.127 233 T CA 1.193 63.136 62.100 -0.263 0.000 1.107 233 T CB -0.351 68.381 68.868 -0.226 0.000 0.910 233 T HN 0.705 nan 8.240 nan 0.000 0.513 234 Q N -0.318 119.321 119.800 -0.267 0.000 2.378 234 Q HA 0.163 4.503 4.340 0.000 0.000 0.216 234 Q C 2.239 178.071 176.000 -0.280 0.000 0.892 234 Q CA -0.018 55.620 55.803 -0.276 0.000 0.931 234 Q CB 0.173 28.732 28.738 -0.298 0.000 1.086 234 Q HN 0.356 nan 8.270 nan 0.000 0.528 235 Q N -0.086 119.547 119.800 -0.278 0.000 2.124 235 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 235 Q C 0.215 176.259 176.000 0.072 0.000 0.977 235 Q CA 1.488 57.269 55.803 -0.037 0.000 0.850 235 Q CB 0.043 28.919 28.738 0.230 0.000 0.901 235 Q HN 0.386 nan 8.270 nan 0.000 0.429 236 H N -1.902 117.054 119.070 -0.189 0.000 3.068 236 H HA 0.197 4.753 4.556 0.000 0.000 0.342 236 H C -1.018 174.011 175.328 -0.498 0.000 1.284 236 H CA -0.155 55.638 56.048 -0.425 0.000 1.181 236 H CB 1.075 30.338 29.762 -0.832 0.000 1.898 236 H HN 0.017 nan 8.280 nan 0.000 0.540 237 T N 0.945 115.081 114.554 -0.696 0.000 2.946 237 T HA 0.354 4.704 4.350 0.000 0.000 0.311 237 T C 1.387 175.905 174.700 -0.303 0.000 1.063 237 T CA 0.561 62.415 62.100 -0.409 0.000 1.139 237 T CB 0.559 69.198 68.868 -0.381 0.000 0.994 237 T HN 1.373 nan 8.240 nan 0.000 0.547 238 G N 1.177 109.853 108.800 -0.205 0.000 2.176 238 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 238 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 238 G C 0.238 175.106 174.900 -0.054 0.000 0.979 238 G CA 0.230 45.294 45.100 -0.060 0.000 0.641 238 G HN 1.271 nan 8.290 nan 0.000 0.530 239 S N 0.458 116.005 115.700 -0.256 0.000 2.585 239 S HA 0.761 5.231 4.470 0.000 0.000 0.277 239 S C -0.099 174.203 174.600 -0.497 0.000 1.241 239 S CA -0.271 57.872 58.200 -0.096 0.000 1.041 239 S CB 0.745 64.004 63.200 0.098 0.000 0.987 239 S HN 0.459 nan 8.310 nan 0.000 0.512 240 H N 1.451 120.608 119.070 0.145 0.000 2.981 240 H HA 0.298 4.854 4.556 0.000 0.000 0.327 240 H C -0.724 174.647 175.328 0.073 0.000 1.342 240 H CA -0.758 55.319 56.048 0.048 0.000 1.123 240 H CB 0.554 30.328 29.762 0.019 0.000 1.851 240 H HN 0.500 nan 8.280 nan 0.000 0.531 241 L N 1.364 122.651 121.223 0.106 0.000 2.543 241 L HA -0.062 4.278 4.340 0.000 0.000 0.285 241 L C 1.061 177.974 176.870 0.072 0.000 1.236 241 L CA 0.170 55.056 54.840 0.076 0.000 0.871 241 L CB 0.221 42.206 42.059 -0.123 0.000 1.121 241 L HN 0.247 nan 8.230 nan 0.000 0.501 242 V N 3.590 123.536 119.914 0.054 0.000 2.901 242 V HA 0.112 4.232 4.120 0.000 0.000 0.307 242 V C 0.507 176.406 176.094 -0.325 0.000 1.084 242 V CA 0.271 62.518 62.300 -0.089 0.000 1.184 242 V CB 1.406 33.177 31.823 -0.086 0.000 0.941 242 V HN 0.961 nan 8.190 nan 0.000 0.493 243 S N 5.644 121.130 115.700 -0.358 0.000 2.671 243 S HA 0.847 5.317 4.470 0.000 0.000 0.299 243 S C -1.177 173.138 174.600 -0.475 0.000 1.116 243 S CA -0.700 57.246 58.200 -0.424 0.000 0.912 243 S CB 1.926 65.032 63.200 -0.156 0.000 1.130 243 S HN 0.510 nan 8.310 nan 0.000 0.501 244 F N 0.390 120.169 119.950 -0.286 0.000 2.569 244 F HA 0.493 5.021 4.527 0.000 0.000 0.312 244 F C 0.539 176.086 175.800 -0.422 0.000 1.109 244 F CA -0.781 57.120 58.000 -0.165 0.000 0.919 244 F CB 2.079 41.108 39.000 0.048 0.000 1.211 244 F HN 0.747 nan 8.300 nan 0.000 0.446 245 H N 0.559 119.846 119.070 0.361 0.000 2.750 245 H HA 0.342 4.898 4.556 0.000 0.000 0.252 245 H C -0.536 174.915 175.328 0.205 0.000 1.176 245 H CA 0.043 56.238 56.048 0.245 0.000 0.987 245 H CB 1.019 30.886 29.762 0.174 0.000 1.810 245 H HN 0.453 nan 8.280 nan 0.000 0.630 246 S N -1.429 114.424 115.700 0.256 0.000 2.565 246 S HA 0.138 4.608 4.470 0.000 0.000 0.274 246 S C 0.713 175.366 174.600 0.087 0.000 1.144 246 S CA -0.412 57.893 58.200 0.175 0.000 0.849 246 S CB 1.677 65.002 63.200 0.208 0.000 1.103 246 S HN -0.063 nan 8.310 nan 0.000 0.455 247 T N 2.038 116.617 114.554 0.041 0.000 2.684 247 T HA -0.109 4.241 4.350 0.000 0.000 0.267 247 T C 1.401 176.084 174.700 -0.028 0.000 1.036 247 T CA 2.356 64.445 62.100 -0.018 0.000 1.148 247 T CB -0.640 68.221 68.868 -0.011 0.000 0.863 247 T HN 0.784 nan 8.240 nan 0.000 0.436 248 E N 0.910 121.131 120.200 0.036 0.000 2.085 248 E HA -0.147 4.203 4.350 0.000 0.000 0.194 248 E C 2.166 178.695 176.600 -0.118 0.000 0.994 248 E CA 1.154 57.583 56.400 0.047 0.000 0.801 248 E CB -0.179 29.634 29.700 0.189 0.000 0.743 248 E HN 0.622 nan 8.360 nan 0.000 0.453 249 E N 0.256 120.412 120.200 -0.073 0.000 2.072 249 E HA -0.146 4.204 4.350 0.000 0.000 0.191 249 E C 1.914 178.402 176.600 -0.186 0.000 0.985 249 E CA 1.114 57.391 56.400 -0.206 0.000 0.801 249 E CB 0.188 30.009 29.700 0.202 0.000 0.750 249 E HN 0.111 nan 8.360 nan 0.000 0.452 250 V N 2.086 121.790 119.914 -0.351 0.000 2.343 250 V HA -0.252 3.868 4.120 0.000 0.000 0.247 250 V C 1.829 177.758 176.094 -0.276 0.000 1.051 250 V CA 2.071 63.960 62.300 -0.685 0.000 1.036 250 V CB -0.558 30.904 31.823 -0.602 0.000 0.654 250 V HN 0.277 nan 8.190 nan 0.000 0.451 251 D N -0.394 119.896 120.400 -0.183 0.000 2.144 251 D HA -0.165 4.475 4.640 0.000 0.000 0.200 251 D C 1.917 178.135 176.300 -0.137 0.000 0.978 251 D CA 1.291 55.217 54.000 -0.122 0.000 0.833 251 D CB -0.285 40.470 40.800 -0.075 0.000 0.961 251 D HN 0.499 nan 8.370 nan 0.000 0.470 252 F N 1.514 121.250 119.950 -0.357 0.000 2.134 252 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 252 F C 2.115 177.739 175.800 -0.295 0.000 1.097 252 F CA 1.077 58.836 58.000 -0.402 0.000 1.264 252 F CB -0.068 38.443 39.000 -0.815 0.000 1.001 252 F HN -0.235 nan 8.300 nan 0.000 0.479 253 V N 0.191 120.045 119.914 -0.102 0.000 2.591 253 V HA -0.175 3.945 4.120 0.000 0.000 0.249 253 V C 2.567 178.610 176.094 -0.085 0.000 1.053 253 V CA 1.210 63.468 62.300 -0.071 0.000 1.068 253 V CB -0.263 31.739 31.823 0.298 0.000 0.689 253 V HN 0.460 nan 8.190 nan 0.000 0.462 254 V N -0.396 119.510 119.914 -0.014 0.000 2.407 254 V HA -0.282 3.838 4.120 0.000 0.000 0.248 254 V C 2.317 178.359 176.094 -0.086 0.000 1.055 254 V CA 2.272 64.584 62.300 0.020 0.000 1.049 254 V CB -0.645 31.227 31.823 0.082 0.000 0.662 254 V HN 0.514 nan 8.190 nan 0.000 0.455 255 K N -0.385 119.894 120.400 -0.202 0.000 2.009 255 K HA -0.177 4.143 4.320 0.000 0.000 0.210 255 K C 2.345 178.793 176.600 -0.252 0.000 1.049 255 K CA 2.350 58.498 56.287 -0.232 0.000 0.929 255 K CB -0.410 31.905 32.500 -0.309 0.000 0.714 255 K HN 0.636 nan 8.250 nan 0.000 0.440 256 M N 1.008 120.351 119.600 -0.429 0.000 2.108 256 M HA -0.199 4.281 4.480 0.000 0.000 0.261 256 M C 2.014 178.152 176.300 -0.269 0.000 1.066 256 M CA 2.366 57.432 55.300 -0.389 0.000 1.107 256 M CB -0.314 31.981 32.600 -0.508 0.000 1.356 256 M HN 0.247 nan 8.290 nan 0.000 0.406 257 T N -2.896 111.493 114.554 -0.276 0.000 2.978 257 T HA -0.164 4.186 4.350 0.000 0.000 0.262 257 T C 1.989 176.597 174.700 -0.153 0.000 1.063 257 T CA 1.222 63.137 62.100 -0.309 0.000 1.140 257 T CB -0.928 67.598 68.868 -0.571 0.000 0.886 257 T HN 0.545 nan 8.240 nan 0.000 0.470 258 H N 1.900 120.881 119.070 -0.149 0.000 2.319 258 H HA -0.078 4.478 4.556 0.000 0.000 0.297 258 H C 2.032 177.298 175.328 -0.104 0.000 1.097 258 H CA 2.096 58.089 56.048 -0.091 0.000 1.285 258 H CB -0.328 29.398 29.762 -0.060 0.000 1.368 258 H HN 0.500 nan 8.280 nan 0.000 0.495 259 Q N -0.385 119.462 119.800 0.078 0.000 2.500 259 Q HA -0.069 4.271 4.340 0.000 0.000 0.213 259 Q C 1.799 177.745 176.000 -0.089 0.000 0.974 259 Q CA 1.243 57.055 55.803 0.015 0.000 0.918 259 Q CB 0.201 28.918 28.738 -0.036 0.000 0.980 259 Q HN 0.381 nan 8.270 nan 0.000 0.505 260 S N -1.454 114.162 115.700 -0.140 0.000 2.651 260 S HA 0.155 4.625 4.470 0.000 0.000 0.259 260 S C -0.119 174.379 174.600 -0.169 0.000 1.073 260 S CA -0.430 57.674 58.200 -0.159 0.000 1.090 260 S CB 0.528 63.616 63.200 -0.186 0.000 1.042 260 S HN 0.078 nan 8.310 nan 0.000 0.581 261 L N 2.218 123.332 121.223 -0.180 0.000 2.334 261 L HA 0.652 4.992 4.340 0.000 0.000 0.273 261 L C 0.745 177.524 176.870 -0.152 0.000 1.013 261 L CA -0.195 54.551 54.840 -0.157 0.000 0.816 261 L CB 1.783 43.755 42.059 -0.144 0.000 1.278 261 L HN -0.044 nan 8.230 nan 0.000 0.431 262 K N 0.343 120.677 120.400 -0.110 0.000 2.240 262 K HA 0.190 4.510 4.320 0.000 0.000 0.202 262 K C 0.588 177.143 176.600 -0.075 0.000 1.053 262 K CA 0.418 56.647 56.287 -0.097 0.000 0.973 262 K CB 0.025 32.479 32.500 -0.077 0.000 0.924 262 K HN 0.765 nan 8.250 nan 0.000 0.477 263 S N 1.399 117.077 115.700 -0.037 0.000 2.572 263 S HA -0.043 4.427 4.470 0.000 0.000 0.262 263 S C 1.090 175.644 174.600 -0.078 0.000 1.375 263 S CA 0.446 58.642 58.200 -0.007 0.000 0.996 263 S CB 0.341 63.594 63.200 0.088 0.000 0.892 263 S HN 0.405 nan 8.310 nan 0.000 0.562 264 T N -2.871 111.551 114.554 -0.220 0.000 3.044 264 T HA 0.389 4.739 4.350 0.000 0.000 0.260 264 T C -0.363 174.087 174.700 -0.417 0.000 1.019 264 T CA -0.291 61.579 62.100 -0.384 0.000 0.921 264 T CB -0.471 68.098 68.868 -0.498 0.000 1.053 264 T HN 0.412 nan 8.240 nan 0.000 0.533 265 F N 2.366 122.367 119.950 0.085 0.000 2.520 265 F HA 0.733 5.260 4.527 0.000 0.000 0.322 265 F C -0.687 175.118 175.800 0.008 0.000 1.103 265 F CA -2.647 55.300 58.000 -0.088 0.000 0.926 265 F CB 1.738 40.581 39.000 -0.262 0.000 1.154 265 F HN 0.213 nan 8.300 nan 0.000 0.453 266 F N -0.887 119.061 119.950 -0.002 0.000 2.619 266 F HA 0.623 5.150 4.527 0.000 0.000 0.308 266 F C -1.404 174.447 175.800 0.085 0.000 1.097 266 F CA -2.122 55.888 58.000 0.018 0.000 0.953 266 F CB 0.794 39.851 39.000 0.094 0.000 1.287 266 F HN 0.447 nan 8.300 nan 0.000 0.446 267 W N 4.590 126.080 121.300 0.317 0.000 2.216 267 W HA 0.545 5.205 4.660 0.000 0.000 0.326 267 W C 0.302 176.913 176.519 0.154 0.000 1.319 267 W CA -0.613 56.843 57.345 0.186 0.000 1.213 267 W CB 1.007 30.605 29.460 0.229 0.000 1.171 267 W HN 0.621 nan 8.180 nan 0.000 0.557 268 I N -0.079 120.669 120.570 0.296 0.000 3.436 268 I HA 0.789 4.959 4.170 0.000 0.000 0.296 268 I C 0.792 176.998 176.117 0.149 0.000 1.143 268 I CA -1.390 59.949 61.300 0.065 0.000 1.009 268 I CB 1.358 39.199 38.000 -0.265 0.000 1.301 268 I HN 0.474 nan 8.210 nan 0.000 0.503 269 G N 1.233 110.049 108.800 0.028 0.000 3.882 269 G HA2 0.615 4.576 3.960 0.000 0.000 0.283 269 G HA3 0.615 4.576 3.960 0.000 0.000 0.283 269 G C -0.164 174.917 174.900 0.301 0.000 1.283 269 G CA -0.062 45.173 45.100 0.226 0.000 1.402 269 G HN 0.866 nan 8.290 nan 0.000 0.618 270 A N 1.439 124.375 122.820 0.192 0.000 2.356 270 A HA 0.729 5.049 4.320 0.000 0.000 0.310 270 A C -0.455 176.801 177.584 -0.546 0.000 1.075 270 A CA -0.887 51.089 52.037 -0.102 0.000 0.746 270 A CB 1.439 20.374 19.000 -0.109 0.000 1.221 270 A HN 0.442 nan 8.150 nan 0.000 0.443 271 N N 0.958 119.177 118.700 -0.802 0.000 2.402 271 N HA 0.341 5.081 4.740 0.000 0.000 0.294 271 N C -0.325 174.838 175.510 -0.579 0.000 1.203 271 N CA -0.775 51.626 53.050 -1.083 0.000 0.838 271 N CB 0.363 37.802 38.487 -1.745 0.000 1.306 271 N HN 0.691 nan 8.380 nan 0.000 0.510 272 N N -0.552 117.886 118.700 -0.437 0.000 2.727 272 N HA -0.163 4.577 4.740 0.000 0.000 0.251 272 N C 0.516 175.864 175.510 -0.270 0.000 1.040 272 N CA 0.633 53.559 53.050 -0.206 0.000 0.712 272 N CB -1.116 37.293 38.487 -0.130 0.000 0.912 272 N HN 0.703 nan 8.380 nan 0.000 0.545 273 I N -4.446 115.865 120.570 -0.431 0.000 3.001 273 I HA -0.064 4.106 4.170 0.000 0.000 0.268 273 I C 1.147 176.824 176.117 -0.734 0.000 1.267 273 I CA 0.938 61.829 61.300 -0.682 0.000 1.472 273 I CB -0.233 37.196 38.000 -0.952 0.000 1.089 273 I HN 0.273 nan 8.210 nan 0.000 0.468 274 W N 0.935 122.200 121.300 -0.058 0.000 2.865 274 W HA 0.226 4.886 4.660 0.000 0.000 0.300 274 W C 1.767 178.299 176.519 0.021 0.000 1.096 274 W CA -0.465 56.879 57.345 -0.003 0.000 1.524 274 W CB -0.153 29.329 29.460 0.037 0.000 0.991 274 W HN 0.040 nan 8.180 nan 0.000 0.571 275 N N 1.306 120.053 118.700 0.078 0.000 2.309 275 N HA -0.115 4.625 4.740 0.000 0.000 0.182 275 N C 1.300 176.837 175.510 0.045 0.000 1.018 275 N CA 1.047 54.090 53.050 -0.013 0.000 0.876 275 N CB -0.222 38.244 38.487 -0.036 0.000 0.972 275 N HN 0.064 nan 8.380 nan 0.000 0.434 276 K N -0.071 120.341 120.400 0.021 0.000 2.365 276 K HA 0.155 4.475 4.320 0.000 0.000 0.197 276 K C -0.020 176.589 176.600 0.015 0.000 1.042 276 K CA 0.011 56.294 56.287 -0.007 0.000 0.987 276 K CB 0.139 32.594 32.500 -0.074 0.000 0.779 276 K HN 0.174 nan 8.250 nan 0.000 0.484 277 C N 1.887 121.210 119.300 0.037 0.000 2.703 277 C HA -0.023 4.437 4.460 0.000 0.000 0.411 277 C C 0.786 175.762 174.990 -0.023 0.000 1.290 277 C CA -0.773 58.188 59.018 -0.093 0.000 2.054 277 C CB -0.487 27.009 27.740 -0.406 0.000 2.732 277 C HN 0.467 nan 8.230 nan 0.000 0.650 278 N N 1.216 119.859 118.700 -0.095 0.000 2.482 278 N HA 0.150 4.890 4.740 0.000 0.000 0.242 278 N C -1.144 174.344 175.510 -0.036 0.000 1.100 278 N CA -0.393 52.652 53.050 -0.009 0.000 0.946 278 N CB 0.305 38.785 38.487 -0.012 0.000 1.227 278 N HN 0.637 nan 8.380 nan 0.000 0.508 279 W N 2.033 123.329 121.300 -0.008 0.000 2.448 279 W HA 0.404 5.064 4.660 0.000 0.000 0.339 279 W C 0.290 176.768 176.519 -0.069 0.000 1.124 279 W CA -0.477 56.853 57.345 -0.024 0.000 1.262 279 W CB 1.275 30.755 29.460 0.034 0.000 1.251 279 W HN 0.320 nan 8.180 nan 0.000 0.597 280 Q N 1.141 121.022 119.800 0.134 0.000 2.353 280 Q HA 0.230 4.570 4.340 0.000 0.000 0.275 280 Q C -1.448 174.533 176.000 -0.033 0.000 1.029 280 Q CA -0.832 54.989 55.803 0.031 0.000 0.848 280 Q CB 1.675 30.457 28.738 0.074 0.000 1.390 280 Q HN 0.562 nan 8.270 nan 0.000 0.401 281 W N 1.427 122.806 121.300 0.132 0.000 2.170 281 W HA 0.067 4.727 4.660 0.000 0.000 0.336 281 W C 1.654 178.217 176.519 0.073 0.000 1.283 281 W CA 0.235 57.634 57.345 0.091 0.000 1.224 281 W CB 0.971 30.466 29.460 0.059 0.000 1.132 281 W HN 0.795 nan 8.180 nan 0.000 0.571 282 S N -0.082 115.816 115.700 0.331 0.000 2.447 282 S HA -0.251 4.219 4.470 0.000 0.000 0.233 282 S C 1.118 175.818 174.600 0.167 0.000 1.006 282 S CA 1.392 59.709 58.200 0.195 0.000 0.957 282 S CB -0.446 62.844 63.200 0.150 0.000 0.773 282 S HN 0.642 nan 8.310 nan 0.000 0.507 283 D N 1.079 121.590 120.400 0.185 0.000 2.348 283 D HA 0.200 4.840 4.640 0.000 0.000 0.248 283 D C 1.379 177.753 176.300 0.122 0.000 1.142 283 D CA 0.572 54.639 54.000 0.112 0.000 0.904 283 D CB -1.086 39.749 40.800 0.059 0.000 0.901 283 D HN 0.571 nan 8.370 nan 0.000 0.523 284 G N -0.219 108.671 108.800 0.151 0.000 2.212 284 G HA2 -0.308 3.652 3.960 0.000 0.000 0.266 284 G HA3 -0.308 3.652 3.960 0.000 0.000 0.266 284 G C 0.547 175.541 174.900 0.156 0.000 0.978 284 G CA 0.810 45.987 45.100 0.128 0.000 0.632 284 G HN 0.869 nan 8.290 nan 0.000 0.537 285 T N -1.854 112.834 114.554 0.222 0.000 2.902 285 T HA 0.610 4.960 4.350 0.000 0.000 0.280 285 T C 0.073 174.970 174.700 0.328 0.000 0.992 285 T CA 0.089 62.336 62.100 0.244 0.000 1.015 285 T CB 2.259 71.244 68.868 0.195 0.000 1.044 285 T HN 0.452 nan 8.240 nan 0.000 0.520 286 K N 1.871 122.425 120.400 0.256 0.000 2.183 286 K HA 0.356 4.676 4.320 0.000 0.000 0.274 286 K C -2.435 174.340 176.600 0.292 0.000 1.009 286 K CA -2.368 54.046 56.287 0.211 0.000 0.888 286 K CB 0.715 33.303 32.500 0.146 0.000 1.078 286 K HN 0.430 nan 8.250 nan 0.000 0.459 287 P HA 0.041 nan 4.420 nan 0.000 0.268 287 P C -0.144 177.309 177.300 0.255 0.000 1.282 287 P CA -0.039 63.293 63.100 0.388 0.000 0.880 287 P CB 1.111 32.925 31.700 0.189 0.000 0.971 288 E N 2.485 122.832 120.200 0.245 0.000 2.007 288 E HA -0.143 4.207 4.350 0.000 0.000 0.194 288 E C 0.188 176.901 176.600 0.188 0.000 0.999 288 E CA 0.949 57.458 56.400 0.182 0.000 0.811 288 E CB -0.854 28.942 29.700 0.159 0.000 0.762 288 E HN 0.498 nan 8.360 nan 0.000 0.450 289 Y N 1.413 121.771 120.300 0.097 0.000 2.511 289 Y HA 0.097 4.647 4.550 0.000 0.000 0.332 289 Y C -0.146 175.800 175.900 0.077 0.000 1.177 289 Y CA -0.306 57.835 58.100 0.068 0.000 1.422 289 Y CB 0.297 38.779 38.460 0.038 0.000 1.271 289 Y HN -0.158 nan 8.280 nan 0.000 0.550 290 K N 3.579 123.478 120.400 -0.835 0.000 2.422 290 K HA 0.362 4.682 4.320 0.000 0.000 0.251 290 K C -1.599 174.530 176.600 -0.785 0.000 0.933 290 K CA -0.780 55.127 56.287 -0.633 0.000 0.798 290 K CB 1.602 33.973 32.500 -0.215 0.000 1.238 290 K HN 0.628 nan 8.250 nan 0.000 0.428 291 E N 1.911 121.785 120.200 -0.544 0.000 4.129 291 E HA 0.165 4.515 4.350 0.000 0.000 0.222 291 E C -1.359 175.104 176.600 -0.227 0.000 1.179 291 E CA -0.715 55.498 56.400 -0.312 0.000 1.334 291 E CB 0.099 29.700 29.700 -0.165 0.000 1.202 291 E HN 0.558 nan 8.360 nan 0.000 0.428 292 W N 2.412 123.600 121.300 -0.188 0.000 2.223 292 W HA 0.024 4.684 4.660 0.000 0.000 0.334 292 W C 1.205 177.653 176.519 -0.119 0.000 1.334 292 W CA -0.038 57.187 57.345 -0.200 0.000 1.246 292 W CB 0.395 29.677 29.460 -0.296 0.000 1.184 292 W HN 0.379 nan 8.180 nan 0.000 0.563 293 H N 4.661 123.805 119.070 0.124 0.000 3.107 293 H HA -0.064 4.492 4.556 0.000 0.000 0.301 293 H C 0.422 175.751 175.328 0.002 0.000 0.981 293 H CA -0.024 56.052 56.048 0.046 0.000 1.443 293 H CB 0.538 30.321 29.762 0.036 0.000 1.479 293 H HN 0.540 nan 8.280 nan 0.000 0.564 294 E N 5.292 125.254 120.200 -0.396 0.000 2.376 294 E HA -0.028 4.322 4.350 0.000 0.000 0.266 294 E C -0.659 175.540 176.600 -0.669 0.000 1.009 294 E CA -0.224 55.903 56.400 -0.455 0.000 0.902 294 E CB 0.629 30.169 29.700 -0.265 0.000 0.972 294 E HN 0.733 nan 8.360 nan 0.000 0.439 295 E N 4.973 124.717 120.200 -0.761 0.000 2.304 295 E HA 0.202 4.552 4.350 0.000 0.000 0.277 295 E C -2.045 174.045 176.600 -0.851 0.000 0.898 295 E CA -0.776 55.293 56.400 -0.552 0.000 0.764 295 E CB 0.603 30.163 29.700 -0.233 0.000 1.216 295 E HN 0.426 nan 8.360 nan 0.000 0.419 296 F N 2.458 122.385 119.950 -0.039 0.000 2.445 296 F HA 0.361 4.888 4.527 0.000 0.000 0.348 296 F C 0.497 176.274 175.800 -0.039 0.000 1.125 296 F CA -0.750 57.211 58.000 -0.064 0.000 0.983 296 F CB 1.607 40.547 39.000 -0.100 0.000 1.198 296 F HN 0.163 nan 8.300 nan 0.000 0.436 297 E N 2.491 122.739 120.200 0.081 0.000 2.204 297 E HA 0.523 4.873 4.350 0.000 0.000 0.276 297 E C -0.988 175.529 176.600 -0.138 0.000 0.974 297 E CA -0.410 56.015 56.400 0.041 0.000 0.815 297 E CB 2.368 32.145 29.700 0.129 0.000 1.119 297 E HN 0.507 nan 8.360 nan 0.000 0.393 298 c N 2.155 120.706 118.600 -0.082 0.000 2.634 298 c HA 0.389 4.959 4.570 0.000 0.000 0.313 298 c C -0.162 173.953 174.090 0.043 0.000 1.198 298 c CA -0.807 55.375 56.329 -0.246 0.000 1.605 298 c CB 1.122 43.294 42.510 -0.564 0.000 2.196 298 c HN 0.607 nan 8.230 nan 0.000 0.486 299 L N 3.213 124.419 121.223 -0.029 0.000 2.439 299 L HA 0.521 4.861 4.340 0.000 0.000 0.269 299 L C 0.057 177.034 176.870 0.179 0.000 1.179 299 L CA 0.654 55.529 54.840 0.058 0.000 0.828 299 L CB 0.157 42.200 42.059 -0.027 0.000 1.106 299 L HN 0.453 nan 8.230 nan 0.000 0.467 300 I N 1.360 121.945 120.570 0.025 0.000 2.722 300 I HA 0.272 4.442 4.170 0.000 0.000 0.295 300 I C -0.381 175.578 176.117 -0.263 0.000 1.161 300 I CA -0.289 60.934 61.300 -0.129 0.000 1.032 300 I CB 2.323 40.148 38.000 -0.292 0.000 1.244 300 I HN 0.482 nan 8.210 nan 0.000 0.421 301 S N 4.089 119.436 115.700 -0.589 0.000 2.681 301 S HA 0.659 5.129 4.470 0.000 0.000 0.299 301 S C -0.314 173.968 174.600 -0.530 0.000 1.113 301 S CA -0.594 57.222 58.200 -0.641 0.000 1.013 301 S CB 2.206 64.803 63.200 -1.005 0.000 1.076 301 S HN 0.485 nan 8.310 nan 0.000 0.534 302 R N -0.001 120.328 120.500 -0.285 0.000 2.732 302 R HA 0.417 4.757 4.340 0.000 0.000 0.278 302 R C 0.699 176.885 176.300 -0.190 0.000 0.976 302 R CA -0.301 55.633 56.100 -0.277 0.000 0.963 302 R CB 1.137 31.114 30.300 -0.538 0.000 1.150 302 R HN 0.767 nan 8.270 nan 0.000 0.478 303 T N -0.838 113.630 114.554 -0.142 0.000 3.144 303 T HA 0.069 4.419 4.350 0.000 0.000 0.249 303 T C 0.832 175.612 174.700 0.132 0.000 1.089 303 T CA -0.000 62.149 62.100 0.083 0.000 0.989 303 T CB -0.215 68.737 68.868 0.139 0.000 0.992 303 T HN 0.626 nan 8.240 nan 0.000 0.540 304 F N -1.185 118.818 119.950 0.089 0.000 2.728 304 F HA 0.654 5.181 4.527 0.000 0.000 0.314 304 F C -0.316 175.501 175.800 0.029 0.000 1.094 304 F CA -1.073 56.965 58.000 0.065 0.000 1.217 304 F CB 0.453 39.480 39.000 0.045 0.000 1.056 304 F HN -0.023 nan 8.300 nan 0.000 0.577 305 D N 0.255 120.557 120.400 -0.164 0.000 2.661 305 D HA 0.259 4.899 4.640 0.000 0.000 0.228 305 D C 0.019 176.274 176.300 -0.075 0.000 1.183 305 D CA -0.651 53.316 54.000 -0.054 0.000 0.844 305 D CB 1.636 42.362 40.800 -0.124 0.000 1.555 305 D HN 0.032 nan 8.370 nan 0.000 0.453 306 N N 0.101 118.782 118.700 -0.032 0.000 2.513 306 N HA -0.122 4.618 4.740 0.000 0.000 0.187 306 N C 0.081 175.598 175.510 0.011 0.000 1.056 306 N CA 0.485 53.518 53.050 -0.029 0.000 0.907 306 N CB 0.238 38.688 38.487 -0.063 0.000 0.954 306 N HN 0.262 nan 8.380 nan 0.000 0.445 307 Q N 0.007 119.802 119.800 -0.008 0.000 2.260 307 Q HA 0.172 4.512 4.340 0.000 0.000 0.242 307 Q C -0.391 175.716 176.000 0.179 0.000 0.932 307 Q CA 0.014 55.786 55.803 -0.051 0.000 0.891 307 Q CB 0.945 29.656 28.738 -0.045 0.000 1.222 307 Q HN 0.172 nan 8.270 nan 0.000 0.453 308 W N 2.217 123.479 121.300 -0.063 0.000 2.671 308 W HA 0.689 5.349 4.660 0.000 0.000 0.360 308 W C 0.097 176.590 176.519 -0.044 0.000 1.128 308 W CA -0.736 56.572 57.345 -0.062 0.000 1.184 308 W CB -0.156 29.288 29.460 -0.026 0.000 1.415 308 W HN 0.586 nan 8.180 nan 0.000 0.604 309 L N -0.838 120.504 121.223 0.199 0.000 2.441 309 L HA 0.902 5.242 4.340 0.000 0.000 0.240 309 L C -0.177 176.733 176.870 0.067 0.000 1.145 309 L CA -1.136 53.763 54.840 0.098 0.000 1.025 309 L CB 1.124 43.190 42.059 0.012 0.000 1.585 309 L HN 0.326 nan 8.230 nan 0.000 0.410 310 S N -0.956 114.763 115.700 0.032 0.000 2.661 310 S HA 1.000 5.470 4.470 0.000 0.000 0.285 310 S C -0.749 173.860 174.600 0.016 0.000 1.138 310 S CA -0.170 58.063 58.200 0.056 0.000 0.855 310 S CB 1.951 65.217 63.200 0.110 0.000 1.136 310 S HN 1.380 nan 8.310 nan 0.000 0.484 311 A N 0.366 123.264 122.820 0.130 0.000 2.587 311 A HA 0.890 5.210 4.320 0.000 0.000 0.293 311 A C -3.364 174.421 177.584 0.334 0.000 1.087 311 A CA -1.909 50.236 52.037 0.180 0.000 0.692 311 A CB 0.794 19.825 19.000 0.051 0.000 1.291 311 A HN 0.578 nan 8.150 nan 0.000 0.407 312 P HA 0.179 nan 4.420 nan 0.000 0.268 312 P C 0.571 178.137 177.300 0.443 0.000 1.204 312 P CA -0.145 63.138 63.100 0.305 0.000 0.768 312 P CB 0.362 32.207 31.700 0.240 0.000 0.842 313 c N 1.475 120.248 118.600 0.288 0.000 2.430 313 c HA -0.059 4.511 4.570 0.000 0.000 0.288 313 c C 2.466 176.693 174.090 0.229 0.000 1.448 313 c CA 1.324 57.734 56.329 0.134 0.000 1.784 313 c CB -1.619 40.854 42.510 -0.062 0.000 1.776 313 c HN 0.593 nan 8.230 nan 0.000 0.547 314 S N -0.748 115.121 115.700 0.282 0.000 2.502 314 S HA 0.054 4.524 4.470 0.000 0.000 0.215 314 S C 0.528 175.275 174.600 0.244 0.000 1.009 314 S CA 0.010 58.335 58.200 0.208 0.000 0.908 314 S CB -0.078 63.215 63.200 0.155 0.000 0.801 314 S HN 0.553 nan 8.310 nan 0.000 0.505 315 D N 1.112 121.718 120.400 0.343 0.000 2.356 315 D HA 0.246 4.886 4.640 0.000 0.000 0.258 315 D C 0.009 176.455 176.300 0.242 0.000 1.279 315 D CA 0.721 54.855 54.000 0.224 0.000 1.016 315 D CB 0.429 41.368 40.800 0.231 0.000 1.107 315 D HN -0.035 nan 8.370 nan 0.000 0.544 316 T N -0.045 114.372 114.554 -0.228 0.000 3.031 316 T HA 0.489 4.839 4.350 0.000 0.000 0.305 316 T C -1.601 172.673 174.700 -0.711 0.000 0.985 316 T CA -0.383 61.597 62.100 -0.201 0.000 1.008 316 T CB -0.082 68.716 68.868 -0.118 0.000 1.005 316 T HN 0.140 nan 8.240 nan 0.000 0.444 317 Y N 0.648 120.890 120.300 -0.096 0.000 2.615 317 Y HA 0.574 5.124 4.550 0.000 0.000 0.341 317 Y C 0.594 176.541 175.900 0.078 0.000 1.089 317 Y CA -1.019 56.941 58.100 -0.234 0.000 1.049 317 Y CB 1.730 39.703 38.460 -0.813 0.000 1.296 317 Y HN 0.439 nan 8.280 nan 0.000 0.470 318 S N 1.811 117.686 115.700 0.292 0.000 2.593 318 S HA 0.602 5.072 4.470 0.000 0.000 0.269 318 S C -0.909 173.977 174.600 0.476 0.000 1.334 318 S CA -0.335 58.026 58.200 0.268 0.000 1.015 318 S CB -0.017 63.244 63.200 0.103 0.000 0.912 318 S HN 0.463 nan 8.310 nan 0.000 0.541 319 F N -1.275 118.826 119.950 0.252 0.000 2.715 319 F HA 0.834 5.361 4.527 0.000 0.000 0.318 319 F C -1.306 174.641 175.800 0.245 0.000 1.141 319 F CA -1.314 56.895 58.000 0.349 0.000 0.950 319 F CB 0.888 40.112 39.000 0.374 0.000 1.374 319 F HN 0.211 nan 8.300 nan 0.000 0.477 320 V N 1.168 121.344 119.914 0.437 0.000 2.540 320 V HA 0.448 4.568 4.120 0.000 0.000 0.302 320 V C -0.526 175.815 176.094 0.411 0.000 1.035 320 V CA -0.767 61.680 62.300 0.245 0.000 0.873 320 V CB 1.394 33.277 31.823 0.099 0.000 0.992 320 V HN 1.064 nan 8.190 nan 0.000 0.428 321 c N 4.258 123.128 118.600 0.450 0.000 2.351 321 c HA 0.788 5.358 4.570 0.000 0.000 0.359 321 c C 0.152 174.530 174.090 0.479 0.000 1.193 321 c CA -0.698 55.929 56.329 0.497 0.000 2.270 321 c CB 0.930 43.824 42.510 0.640 0.000 2.369 321 c HN 0.982 nan 8.230 nan 0.000 0.553 322 K N 1.327 121.970 120.400 0.405 0.000 2.527 322 K HA 0.744 5.064 4.320 0.000 0.000 0.260 322 K C -1.454 175.282 176.600 0.226 0.000 0.937 322 K CA -0.376 55.984 56.287 0.121 0.000 0.826 322 K CB 1.588 34.003 32.500 -0.142 0.000 1.359 322 K HN 0.771 nan 8.250 nan 0.000 0.434 323 F N -0.752 119.162 119.950 -0.061 0.000 2.713 323 F HA 0.402 4.929 4.527 0.000 0.000 0.311 323 F C -1.137 174.691 175.800 0.047 0.000 1.141 323 F CA -1.108 56.889 58.000 -0.004 0.000 0.939 323 F CB 1.223 40.142 39.000 -0.134 0.000 1.325 323 F HN 0.552 nan 8.300 nan 0.000 0.453 324 E N 2.205 122.560 120.200 0.257 0.000 2.299 324 E HA 0.489 4.839 4.350 0.000 0.000 0.272 324 E C 0.335 176.874 176.600 -0.101 0.000 1.043 324 E CA -0.235 56.083 56.400 -0.137 0.000 0.895 324 E CB 1.000 30.645 29.700 -0.092 0.000 1.011 324 E HN 0.941 nan 8.360 nan 0.000 0.432 325 A N 0.000 122.631 122.820 -0.315 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 325 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486