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_D 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 0.000 174.838 174.900 -0.103 0.000 0.946 201 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 202 F N -0.055 119.860 119.950 -0.058 0.000 2.539 202 F HA 0.359 4.886 4.527 -0.000 0.000 0.340 202 F C 1.532 177.301 175.800 -0.052 0.000 1.185 202 F CA 0.215 58.187 58.000 -0.045 0.000 1.333 202 F CB 0.457 39.432 39.000 -0.041 0.000 1.152 202 F HN 0.410 nan 8.300 nan 0.000 0.602 203 C N 0.765 120.152 119.300 0.145 0.000 2.362 203 C HA 0.517 4.977 4.460 -0.000 0.000 0.363 203 C C 0.066 175.090 174.990 0.056 0.000 1.220 203 C CA -1.213 57.849 59.018 0.073 0.000 2.379 203 C CB 0.803 28.573 27.740 0.049 0.000 2.351 203 C HN 0.745 nan 8.230 nan 0.000 0.582 204 c N 2.118 120.727 118.600 0.015 0.000 2.364 204 c HA 0.521 5.091 4.570 -0.000 0.000 0.356 204 c C -1.868 172.238 174.090 0.027 0.000 1.201 204 c CA -0.519 55.782 56.329 -0.047 0.000 2.227 204 c CB 0.223 42.725 42.510 -0.013 0.000 2.387 204 c HN 0.735 nan 8.230 nan 0.000 0.546 205 P HA 0.135 nan 4.420 nan 0.000 0.271 205 P C -0.484 176.950 177.300 0.222 0.000 1.233 205 P CA -0.022 63.138 63.100 0.101 0.000 0.789 205 P CB 0.306 32.048 31.700 0.071 0.000 0.951 206 S N 1.357 117.141 115.700 0.141 0.000 2.549 206 S HA 0.012 4.482 4.470 -0.000 0.000 0.286 206 S C 0.344 175.001 174.600 0.095 0.000 1.314 206 S CA 0.407 58.586 58.200 -0.036 0.000 1.062 206 S CB -0.588 62.480 63.200 -0.221 0.000 0.865 206 S HN 0.593 nan 8.310 nan 0.000 0.498 207 H N -1.301 117.886 119.070 0.194 0.000 3.433 207 H HA -0.126 4.430 4.556 -0.000 0.000 0.197 207 H C -0.877 174.469 175.328 0.030 0.000 1.059 207 H CA 1.090 57.192 56.048 0.091 0.000 1.185 207 H CB -1.665 28.125 29.762 0.047 0.000 1.106 207 H HN 0.611 nan 8.280 nan 0.000 0.329 208 W N 0.552 121.937 121.300 0.141 0.000 2.719 208 W HA 0.651 5.311 4.660 -0.000 0.000 0.352 208 W C 0.159 176.754 176.519 0.126 0.000 1.085 208 W CA -0.197 57.222 57.345 0.123 0.000 1.187 208 W CB 1.287 30.808 29.460 0.102 0.000 1.417 208 W HN -0.102 nan 8.180 nan 0.000 0.557 209 S N 0.473 116.435 115.700 0.436 0.000 2.664 209 S HA 0.633 5.102 4.470 -0.000 0.000 0.304 209 S C -0.883 173.996 174.600 0.466 0.000 1.099 209 S CA -0.846 57.603 58.200 0.415 0.000 1.003 209 S CB 1.753 65.219 63.200 0.442 0.000 1.092 209 S HN 0.297 nan 8.310 nan 0.000 0.525 210 S N 1.174 117.090 115.700 0.359 0.000 2.552 210 S HA 0.648 5.118 4.470 -0.000 0.000 0.314 210 S C -1.695 172.915 174.600 0.017 0.000 1.099 210 S CA -0.497 57.826 58.200 0.205 0.000 1.070 210 S CB 0.378 63.649 63.200 0.118 0.000 0.998 210 S HN 0.641 nan 8.310 nan 0.000 0.474 211 Y N 4.058 124.274 120.300 -0.140 0.000 2.470 211 Y HA 0.446 4.996 4.550 -0.000 0.000 0.341 211 Y C 0.201 176.097 175.900 -0.006 0.000 1.021 211 Y CA -0.072 57.735 58.100 -0.487 0.000 1.025 211 Y CB 1.396 38.940 38.460 -1.526 0.000 1.266 211 Y HN 0.941 nan 8.280 nan 0.000 0.448 212 D N 2.255 122.203 120.400 -0.752 0.000 3.452 212 D HA -0.326 4.313 4.640 -0.000 0.000 0.164 212 D C 0.412 176.638 176.300 -0.123 0.000 1.074 212 D CA 2.735 56.475 54.000 -0.434 0.000 1.069 212 D CB -0.337 40.294 40.800 -0.282 0.000 0.527 212 D HN 0.842 nan 8.370 nan 0.000 0.558 213 R N 0.163 120.644 120.500 -0.032 0.000 2.609 213 R HA 0.341 4.681 4.340 -0.000 0.000 0.326 213 R C -0.436 175.673 176.300 -0.318 0.000 1.090 213 R CA -0.374 55.611 56.100 -0.192 0.000 1.072 213 R CB 0.017 30.161 30.300 -0.259 0.000 1.330 213 R HN 0.310 nan 8.270 nan 0.000 0.572 214 Y N -0.618 119.648 120.300 -0.056 0.000 2.662 214 Y HA 0.531 5.080 4.550 -0.000 0.000 0.335 214 Y C -0.131 175.577 175.900 -0.320 0.000 1.066 214 Y CA -1.182 56.771 58.100 -0.245 0.000 1.116 214 Y CB 1.617 39.884 38.460 -0.322 0.000 1.308 214 Y HN -0.025 nan 8.280 nan 0.000 0.502 215 c N 1.096 119.390 118.600 -0.511 0.000 2.455 215 c HA 0.691 5.261 4.570 -0.000 0.000 0.320 215 c C -1.322 172.630 174.090 -0.230 0.000 1.226 215 c CA -1.200 54.888 56.329 -0.401 0.000 1.569 215 c CB -0.316 41.509 42.510 -1.142 0.000 2.200 215 c HN 0.585 nan 8.230 nan 0.000 0.491 216 Y N 0.836 121.379 120.300 0.404 0.000 2.536 216 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 216 Y C 0.085 176.152 175.900 0.277 0.000 1.000 216 Y CA -0.926 57.438 58.100 0.441 0.000 1.051 216 Y CB 1.373 40.075 38.460 0.404 0.000 1.259 216 Y HN 0.507 nan 8.280 nan 0.000 0.468 217 K N 1.461 121.919 120.400 0.097 0.000 2.565 217 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 217 K C -1.955 174.408 176.600 -0.395 0.000 0.956 217 K CA -0.574 55.445 56.287 -0.447 0.000 0.809 217 K CB 1.965 33.634 32.500 -1.385 0.000 1.267 217 K HN 0.534 nan 8.250 nan 0.000 0.438 218 V N 4.998 124.613 119.914 -0.498 0.000 2.508 218 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 218 V C -0.458 175.135 176.094 -0.834 0.000 1.041 218 V CA 0.069 62.064 62.300 -0.508 0.000 1.016 218 V CB 0.017 31.588 31.823 -0.419 0.000 0.984 218 V HN 0.500 nan 8.190 nan 0.000 0.478 219 F N 4.376 123.985 119.950 -0.568 0.000 2.426 219 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 219 F C 1.001 176.455 175.800 -0.578 0.000 1.124 219 F CA -0.906 56.681 58.000 -0.688 0.000 1.008 219 F CB 1.796 40.116 39.000 -1.133 0.000 1.139 219 F HN 0.530 nan 8.300 nan 0.000 0.452 220 K N 1.001 121.263 120.400 -0.229 0.000 2.186 220 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 220 K C 0.381 176.935 176.600 -0.077 0.000 1.052 220 K CA 0.390 56.590 56.287 -0.145 0.000 0.965 220 K CB -0.162 32.262 32.500 -0.126 0.000 0.746 220 K HN 0.555 nan 8.250 nan 0.000 0.457 221 Q N 2.468 122.223 119.800 -0.075 0.000 2.263 221 Q HA -0.023 4.317 4.340 -0.000 0.000 0.289 221 Q C -1.015 175.036 176.000 0.085 0.000 1.061 221 Q CA 0.532 56.324 55.803 -0.018 0.000 0.927 221 Q CB 0.111 28.814 28.738 -0.058 0.000 1.154 221 Q HN 0.347 nan 8.270 nan 0.000 0.378 222 E N 4.020 124.264 120.200 0.073 0.000 2.299 222 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 222 E C -0.216 176.475 176.600 0.151 0.000 1.043 222 E CA 0.259 56.732 56.400 0.121 0.000 0.895 222 E CB 0.485 30.193 29.700 0.014 0.000 1.011 222 E HN 0.548 nan 8.360 nan 0.000 0.432 223 M N 0.829 120.587 119.600 0.263 0.000 2.691 223 M HA 0.319 4.799 4.480 -0.000 0.000 0.293 223 M C 0.173 176.685 176.300 0.354 0.000 1.259 223 M CA -1.170 54.238 55.300 0.180 0.000 0.827 223 M CB 1.876 34.476 32.600 -0.001 0.000 1.753 223 M HN 0.399 nan 8.290 nan 0.000 0.465 224 T N -2.459 112.222 114.554 0.211 0.000 2.813 224 T HA 0.053 4.403 4.350 -0.000 0.000 0.297 224 T C 0.581 175.250 174.700 -0.051 0.000 1.036 224 T CA -0.241 62.023 62.100 0.273 0.000 1.044 224 T CB 0.868 69.805 68.868 0.116 0.000 0.993 224 T HN 0.801 nan 8.240 nan 0.000 0.535 225 W N 1.736 122.660 121.300 -0.628 0.000 2.301 225 W HA -0.185 4.475 4.660 -0.000 0.000 0.325 225 W C 2.619 178.768 176.519 -0.617 0.000 1.250 225 W CA 2.972 59.584 57.345 -1.220 0.000 1.261 225 W CB -0.975 27.686 29.460 -1.331 0.000 1.157 225 W HN 0.931 nan 8.180 nan 0.000 0.473 226 A N -0.080 122.645 122.820 -0.158 0.000 1.873 226 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 226 A C 1.714 179.082 177.584 -0.360 0.000 1.193 226 A CA 2.422 54.335 52.037 -0.207 0.000 0.629 226 A CB -1.218 17.753 19.000 -0.047 0.000 0.826 226 A HN 0.367 nan 8.150 nan 0.000 0.447 227 D N -0.458 119.777 120.400 -0.275 0.000 2.219 227 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 227 D C 2.096 178.180 176.300 -0.360 0.000 0.970 227 D CA 1.238 55.101 54.000 -0.228 0.000 0.851 227 D CB -0.280 40.439 40.800 -0.134 0.000 0.943 227 D HN 0.451 nan 8.370 nan 0.000 0.488 228 A N 0.624 123.075 122.820 -0.615 0.000 1.930 228 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 228 A C 2.092 179.210 177.584 -0.778 0.000 1.176 228 A CA 1.352 52.784 52.037 -1.008 0.000 0.632 228 A CB -0.296 17.817 19.000 -1.478 0.000 0.819 228 A HN 0.092 nan 8.150 nan 0.000 0.445 229 E N 0.627 120.347 120.200 -0.801 0.000 2.023 229 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 229 E C 1.981 178.382 176.600 -0.330 0.000 1.003 229 E CA 1.920 57.954 56.400 -0.611 0.000 0.809 229 E CB -0.242 28.937 29.700 -0.869 0.000 0.755 229 E HN 0.502 nan 8.360 nan 0.000 0.449 230 K N -0.696 119.542 120.400 -0.271 0.000 2.000 230 K HA -0.215 4.104 4.320 -0.000 0.000 0.218 230 K C 2.194 178.714 176.600 -0.133 0.000 1.053 230 K CA 1.764 57.953 56.287 -0.164 0.000 0.946 230 K CB -0.658 31.774 32.500 -0.114 0.000 0.723 230 K HN 0.205 nan 8.250 nan 0.000 0.446 231 F N 1.611 121.413 119.950 -0.247 0.000 2.085 231 F HA -0.395 4.132 4.527 -0.000 0.000 0.299 231 F C 2.458 178.145 175.800 -0.188 0.000 1.096 231 F CA 1.757 59.634 58.000 -0.205 0.000 1.227 231 F CB -0.590 38.285 39.000 -0.209 0.000 0.983 231 F HN 0.152 nan 8.300 nan 0.000 0.482 232 c N 0.168 118.734 118.600 -0.056 0.000 2.413 232 c HA -0.231 4.338 4.570 -0.000 0.000 0.276 232 c C 2.999 176.988 174.090 -0.168 0.000 1.236 232 c CA 2.018 58.318 56.329 -0.049 0.000 1.735 232 c CB -1.596 40.938 42.510 0.040 0.000 2.031 232 c HN 0.751 nan 8.230 nan 0.000 0.474 233 T N -1.081 113.327 114.554 -0.244 0.000 2.833 233 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 233 T C 1.481 176.025 174.700 -0.260 0.000 1.054 233 T CA 1.604 63.520 62.100 -0.307 0.000 1.135 233 T CB -0.496 68.196 68.868 -0.294 0.000 0.869 233 T HN 0.670 nan 8.240 nan 0.000 0.466 234 Q N 0.017 119.648 119.800 -0.282 0.000 2.435 234 Q HA 0.075 4.415 4.340 -0.000 0.000 0.207 234 Q C 2.302 178.122 176.000 -0.299 0.000 0.956 234 Q CA 0.490 56.121 55.803 -0.287 0.000 0.917 234 Q CB 0.035 28.592 28.738 -0.301 0.000 0.997 234 Q HN 0.460 nan 8.270 nan 0.000 0.497 235 Q N -0.722 118.909 119.800 -0.282 0.000 2.311 235 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 235 Q C -0.086 175.938 176.000 0.040 0.000 0.954 235 Q CA 0.973 56.719 55.803 -0.095 0.000 0.885 235 Q CB 0.417 29.239 28.738 0.140 0.000 0.963 235 Q HN 0.353 nan 8.270 nan 0.000 0.471 236 H N -2.245 116.687 119.070 -0.231 0.000 2.984 236 H HA 0.136 4.692 4.556 -0.000 0.000 0.298 236 H C -1.087 173.939 175.328 -0.503 0.000 1.378 236 H CA -0.204 55.562 56.048 -0.469 0.000 1.241 236 H CB 0.670 29.885 29.762 -0.912 0.000 1.894 236 H HN -0.004 nan 8.280 nan 0.000 0.511 237 T N 0.530 114.574 114.554 -0.850 0.000 2.913 237 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 237 T C 1.421 175.968 174.700 -0.254 0.000 1.029 237 T CA 0.247 62.085 62.100 -0.438 0.000 1.104 237 T CB 0.967 69.603 68.868 -0.387 0.000 0.964 237 T HN 1.409 nan 8.240 nan 0.000 0.532 238 G N 0.949 109.668 108.800 -0.135 0.000 2.189 238 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 238 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 238 G C 0.299 175.262 174.900 0.104 0.000 0.975 238 G CA 0.332 45.454 45.100 0.037 0.000 0.644 238 G HN 1.220 nan 8.290 nan 0.000 0.537 239 S N 0.747 116.399 115.700 -0.080 0.000 2.523 239 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 239 S C 0.249 174.735 174.600 -0.189 0.000 1.281 239 S CA -0.298 57.937 58.200 0.057 0.000 1.050 239 S CB 0.337 63.612 63.200 0.124 0.000 0.937 239 S HN 0.435 nan 8.310 nan 0.000 0.492 240 H N 2.316 121.484 119.070 0.163 0.000 2.960 240 H HA 0.357 4.913 4.556 -0.000 0.000 0.338 240 H C -0.347 175.031 175.328 0.082 0.000 1.261 240 H CA -0.875 55.212 56.048 0.064 0.000 1.136 240 H CB 0.778 30.555 29.762 0.024 0.000 1.875 240 H HN 0.465 nan 8.280 nan 0.000 0.550 241 L N 1.476 122.761 121.223 0.104 0.000 2.573 241 L HA -0.085 4.255 4.340 -0.000 0.000 0.290 241 L C 0.919 177.841 176.870 0.087 0.000 1.247 241 L CA 0.201 55.089 54.840 0.080 0.000 0.876 241 L CB 0.179 42.175 42.059 -0.105 0.000 1.123 241 L HN 0.217 nan 8.230 nan 0.000 0.505 242 V N 3.648 123.610 119.914 0.080 0.000 2.843 242 V HA 0.179 4.299 4.120 -0.000 0.000 0.305 242 V C 0.494 176.384 176.094 -0.340 0.000 1.065 242 V CA 0.106 62.384 62.300 -0.036 0.000 1.116 242 V CB 1.482 33.340 31.823 0.057 0.000 0.968 242 V HN 0.923 nan 8.190 nan 0.000 0.487 243 S N 6.114 121.609 115.700 -0.342 0.000 2.600 243 S HA 0.820 5.290 4.470 -0.000 0.000 0.300 243 S C -1.087 173.237 174.600 -0.460 0.000 1.087 243 S CA -0.690 57.256 58.200 -0.423 0.000 0.965 243 S CB 1.765 64.879 63.200 -0.143 0.000 1.089 243 S HN 0.527 nan 8.310 nan 0.000 0.496 244 F N 0.587 120.413 119.950 -0.207 0.000 2.532 244 F HA 0.513 5.040 4.527 -0.000 0.000 0.321 244 F C 0.937 176.513 175.800 -0.373 0.000 1.089 244 F CA -0.876 57.070 58.000 -0.090 0.000 0.926 244 F CB 1.797 40.931 39.000 0.223 0.000 1.168 244 F HN 0.731 nan 8.300 nan 0.000 0.459 245 H N 0.232 119.545 119.070 0.406 0.000 3.007 245 H HA 0.316 4.872 4.556 -0.000 0.000 0.251 245 H C -0.611 174.849 175.328 0.219 0.000 1.188 245 H CA -0.009 56.201 56.048 0.269 0.000 1.017 245 H CB 0.910 30.790 29.762 0.196 0.000 1.805 245 H HN 0.494 nan 8.280 nan 0.000 0.659 246 S N -1.425 114.440 115.700 0.276 0.000 2.565 246 S HA 0.145 4.615 4.470 -0.000 0.000 0.274 246 S C 0.688 175.336 174.600 0.080 0.000 1.144 246 S CA -0.435 57.870 58.200 0.176 0.000 0.849 246 S CB 1.791 65.115 63.200 0.207 0.000 1.103 246 S HN -0.063 nan 8.310 nan 0.000 0.455 247 T N 1.858 116.424 114.554 0.021 0.000 2.652 247 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 247 T C 1.407 176.073 174.700 -0.056 0.000 1.039 247 T CA 2.317 64.389 62.100 -0.046 0.000 1.153 247 T CB -0.678 68.166 68.868 -0.040 0.000 0.863 247 T HN 0.781 nan 8.240 nan 0.000 0.428 248 E N 0.916 121.124 120.200 0.013 0.000 2.130 248 E HA -0.156 4.193 4.350 -0.000 0.000 0.196 248 E C 2.140 178.640 176.600 -0.166 0.000 0.998 248 E CA 1.160 57.569 56.400 0.015 0.000 0.806 248 E CB -0.190 29.613 29.700 0.172 0.000 0.738 248 E HN 0.620 nan 8.360 nan 0.000 0.459 249 E N 0.151 120.286 120.200 -0.107 0.000 2.107 249 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 249 E C 1.888 178.323 176.600 -0.276 0.000 0.982 249 E CA 0.852 57.080 56.400 -0.286 0.000 0.809 249 E CB 0.213 30.045 29.700 0.219 0.000 0.756 249 E HN 0.106 nan 8.360 nan 0.000 0.459 250 V N 2.042 121.734 119.914 -0.369 0.000 2.407 250 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 250 V C 1.809 177.691 176.094 -0.353 0.000 1.055 250 V CA 2.025 63.901 62.300 -0.707 0.000 1.049 250 V CB -0.499 30.926 31.823 -0.664 0.000 0.662 250 V HN 0.272 nan 8.190 nan 0.000 0.455 251 D N -0.401 119.858 120.400 -0.235 0.000 2.117 251 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 251 D C 1.905 178.097 176.300 -0.179 0.000 0.987 251 D CA 1.258 55.159 54.000 -0.165 0.000 0.829 251 D CB -0.330 40.403 40.800 -0.110 0.000 0.961 251 D HN 0.449 nan 8.370 nan 0.000 0.460 252 F N 1.388 121.098 119.950 -0.400 0.000 2.126 252 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 252 F C 2.135 177.744 175.800 -0.318 0.000 1.096 252 F CA 1.125 58.859 58.000 -0.443 0.000 1.255 252 F CB -0.130 38.353 39.000 -0.861 0.000 0.997 252 F HN -0.201 nan 8.300 nan 0.000 0.479 253 V N -0.340 119.435 119.914 -0.232 0.000 2.446 253 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 253 V C 2.538 178.532 176.094 -0.166 0.000 1.039 253 V CA 1.184 63.380 62.300 -0.174 0.000 1.045 253 V CB -0.430 31.551 31.823 0.262 0.000 0.681 253 V HN 0.390 nan 8.190 nan 0.000 0.459 254 V N -0.321 119.563 119.914 -0.049 0.000 2.332 254 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 254 V C 2.327 178.352 176.094 -0.115 0.000 1.055 254 V CA 2.311 64.607 62.300 -0.006 0.000 1.038 254 V CB -0.701 31.158 31.823 0.059 0.000 0.651 254 V HN 0.500 nan 8.190 nan 0.000 0.450 255 K N -0.166 120.112 120.400 -0.203 0.000 2.044 255 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 255 K C 2.333 178.791 176.600 -0.237 0.000 1.049 255 K CA 2.468 58.633 56.287 -0.204 0.000 0.927 255 K CB -0.354 31.991 32.500 -0.259 0.000 0.713 255 K HN 0.775 nan 8.250 nan 0.000 0.443 256 M N 0.441 119.792 119.600 -0.415 0.000 2.200 256 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 256 M C 1.870 177.991 176.300 -0.299 0.000 1.066 256 M CA 2.151 57.210 55.300 -0.402 0.000 1.127 256 M CB -0.387 31.863 32.600 -0.583 0.000 1.379 256 M HN 0.041 nan 8.290 nan 0.000 0.420 257 T N -2.643 111.711 114.554 -0.332 0.000 2.951 257 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 257 T C 1.999 176.595 174.700 -0.173 0.000 1.073 257 T CA 1.315 63.209 62.100 -0.343 0.000 1.134 257 T CB -1.019 67.467 68.868 -0.636 0.000 0.884 257 T HN 0.579 nan 8.240 nan 0.000 0.479 258 H N 1.295 120.257 119.070 -0.181 0.000 2.387 258 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 258 H C 2.240 177.496 175.328 -0.119 0.000 1.090 258 H CA 1.808 57.789 56.048 -0.112 0.000 1.332 258 H CB 0.001 29.717 29.762 -0.077 0.000 1.386 258 H HN 0.469 nan 8.280 nan 0.000 0.516 259 Q N -0.203 119.556 119.800 -0.069 0.000 2.084 259 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 259 Q C 2.360 178.260 176.000 -0.167 0.000 0.978 259 Q CA 2.072 57.803 55.803 -0.120 0.000 0.844 259 Q CB 0.278 28.955 28.738 -0.101 0.000 0.898 259 Q HN 0.266 nan 8.270 nan 0.000 0.426 260 S N -0.669 114.918 115.700 -0.188 0.000 2.492 260 S HA 0.133 4.603 4.470 -0.000 0.000 0.218 260 S C -0.006 174.482 174.600 -0.187 0.000 1.016 260 S CA -0.225 57.860 58.200 -0.192 0.000 0.916 260 S CB 0.402 63.464 63.200 -0.231 0.000 0.791 260 S HN 0.078 nan 8.310 nan 0.000 0.513 261 L N 1.586 122.694 121.223 -0.191 0.000 2.331 261 L HA 0.472 4.811 4.340 -0.000 0.000 0.275 261 L C 0.800 177.586 176.870 -0.140 0.000 1.022 261 L CA -0.113 54.629 54.840 -0.163 0.000 0.812 261 L CB 1.197 43.158 42.059 -0.163 0.000 1.257 261 L HN -0.223 nan 8.230 nan 0.000 0.435 262 K N 0.526 120.863 120.400 -0.105 0.000 2.078 262 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 262 K C 0.569 177.127 176.600 -0.069 0.000 1.043 262 K CA 0.555 56.789 56.287 -0.089 0.000 0.960 262 K CB 0.100 32.557 32.500 -0.071 0.000 0.761 262 K HN 0.824 nan 8.250 nan 0.000 0.448 263 S N 0.585 116.262 115.700 -0.039 0.000 2.589 263 S HA -0.080 4.390 4.470 -0.000 0.000 0.256 263 S C 1.161 175.723 174.600 -0.065 0.000 1.383 263 S CA 0.463 58.655 58.200 -0.013 0.000 0.983 263 S CB 0.617 63.854 63.200 0.062 0.000 0.908 263 S HN 0.454 nan 8.310 nan 0.000 0.572 264 T N -1.973 112.469 114.554 -0.186 0.000 3.040 264 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 264 T C -0.432 173.962 174.700 -0.509 0.000 1.058 264 T CA -0.211 61.651 62.100 -0.396 0.000 0.988 264 T CB -0.457 68.161 68.868 -0.418 0.000 0.993 264 T HN 0.371 nan 8.240 nan 0.000 0.519 265 F N 2.420 122.512 119.950 0.236 0.000 2.529 265 F HA 0.672 5.198 4.527 -0.000 0.000 0.320 265 F C -0.720 175.224 175.800 0.239 0.000 1.118 265 F CA -2.488 55.611 58.000 0.166 0.000 0.915 265 F CB 1.708 40.793 39.000 0.142 0.000 1.161 265 F HN 0.202 nan 8.300 nan 0.000 0.445 266 F N -0.569 119.474 119.950 0.154 0.000 2.591 266 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 266 F C -1.122 174.755 175.800 0.128 0.000 1.098 266 F CA -2.112 55.961 58.000 0.122 0.000 0.937 266 F CB 0.799 39.896 39.000 0.162 0.000 1.250 266 F HN 0.419 nan 8.300 nan 0.000 0.447 267 W N 4.748 126.227 121.300 0.298 0.000 2.223 267 W HA 0.452 5.112 4.660 -0.000 0.000 0.334 267 W C 0.280 176.878 176.519 0.131 0.000 1.334 267 W CA -0.608 56.830 57.345 0.155 0.000 1.246 267 W CB 0.747 30.323 29.460 0.193 0.000 1.184 267 W HN 0.609 nan 8.180 nan 0.000 0.563 268 I N -0.136 120.611 120.570 0.294 0.000 3.170 268 I HA 0.746 4.916 4.170 -0.000 0.000 0.312 268 I C 0.868 177.075 176.117 0.150 0.000 1.085 268 I CA -1.384 59.937 61.300 0.035 0.000 0.999 268 I CB 1.617 39.400 38.000 -0.362 0.000 1.233 268 I HN 0.489 nan 8.210 nan 0.000 0.467 269 G N 1.749 110.560 108.800 0.019 0.000 3.452 269 G HA2 0.543 4.503 3.960 -0.000 0.000 0.258 269 G HA3 0.543 4.503 3.960 -0.000 0.000 0.258 269 G C 0.018 175.068 174.900 0.250 0.000 1.305 269 G CA 0.099 45.334 45.100 0.225 0.000 1.514 269 G HN 0.881 nan 8.290 nan 0.000 0.593 270 A N 1.132 123.995 122.820 0.071 0.000 2.371 270 A HA 0.747 5.067 4.320 -0.000 0.000 0.311 270 A C -0.383 176.802 177.584 -0.665 0.000 1.068 270 A CA -0.898 51.017 52.037 -0.204 0.000 0.744 270 A CB 1.479 20.365 19.000 -0.191 0.000 1.239 270 A HN 0.416 nan 8.150 nan 0.000 0.435 271 N N 0.598 118.737 118.700 -0.935 0.000 2.545 271 N HA 0.317 5.057 4.740 -0.000 0.000 0.289 271 N C -0.325 174.809 175.510 -0.626 0.000 1.279 271 N CA -0.872 51.452 53.050 -1.211 0.000 0.824 271 N CB 0.127 37.558 38.487 -1.760 0.000 1.395 271 N HN 0.684 nan 8.380 nan 0.000 0.526 272 N N -0.470 117.962 118.700 -0.446 0.000 2.716 272 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 272 N C 0.756 176.087 175.510 -0.299 0.000 1.033 272 N CA 0.638 53.562 53.050 -0.211 0.000 0.727 272 N CB -1.132 37.298 38.487 -0.094 0.000 0.950 272 N HN 0.683 nan 8.380 nan 0.000 0.541 273 I N -4.047 116.243 120.570 -0.466 0.000 2.567 273 I HA -0.163 4.006 4.170 -0.000 0.000 0.257 273 I C 1.345 176.971 176.117 -0.818 0.000 1.184 273 I CA 1.260 62.137 61.300 -0.705 0.000 1.451 273 I CB -0.311 37.129 38.000 -0.934 0.000 1.089 273 I HN 0.249 nan 8.210 nan 0.000 0.441 274 W N 1.209 122.465 121.300 -0.073 0.000 3.013 274 W HA 0.248 4.908 4.660 -0.000 0.000 0.280 274 W C 2.141 178.654 176.519 -0.010 0.000 1.249 274 W CA -0.440 56.890 57.345 -0.024 0.000 1.577 274 W CB -0.359 29.129 29.460 0.048 0.000 1.057 274 W HN 0.026 nan 8.180 nan 0.000 0.613 275 N N 1.379 120.087 118.700 0.013 0.000 2.354 275 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 275 N C 1.279 176.792 175.510 0.005 0.000 1.021 275 N CA 0.749 53.761 53.050 -0.063 0.000 0.887 275 N CB -0.217 38.210 38.487 -0.099 0.000 0.974 275 N HN 0.226 nan 8.380 nan 0.000 0.437 276 K N 0.871 121.255 120.400 -0.026 0.000 2.280 276 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 276 K C 0.677 177.265 176.600 -0.019 0.000 1.047 276 K CA 0.375 56.638 56.287 -0.040 0.000 0.942 276 K CB 0.036 32.475 32.500 -0.102 0.000 0.739 276 K HN 0.179 nan 8.250 nan 0.000 0.457 277 C N 1.655 120.953 119.300 -0.003 0.000 2.700 277 C HA 0.066 4.526 4.460 -0.000 0.000 0.397 277 C C 0.670 175.608 174.990 -0.087 0.000 1.301 277 C CA -1.311 57.625 59.018 -0.136 0.000 2.219 277 C CB -0.187 27.295 27.740 -0.431 0.000 2.699 277 C HN 0.384 nan 8.230 nan 0.000 0.669 278 N N 0.756 119.375 118.700 -0.135 0.000 2.415 278 N HA 0.208 4.947 4.740 -0.000 0.000 0.246 278 N C -1.133 174.314 175.510 -0.105 0.000 1.078 278 N CA -0.152 52.868 53.050 -0.050 0.000 0.942 278 N CB 0.086 38.549 38.487 -0.040 0.000 1.140 278 N HN 0.616 nan 8.380 nan 0.000 0.501 279 W N 1.984 123.281 121.300 -0.006 0.000 2.448 279 W HA 0.490 5.149 4.660 -0.000 0.000 0.339 279 W C 0.340 176.818 176.519 -0.068 0.000 1.124 279 W CA -0.470 56.866 57.345 -0.016 0.000 1.262 279 W CB 1.108 30.608 29.460 0.066 0.000 1.251 279 W HN 0.377 nan 8.180 nan 0.000 0.597 280 Q N 1.408 121.279 119.800 0.118 0.000 2.386 280 Q HA 0.248 4.588 4.340 -0.000 0.000 0.274 280 Q C -1.548 174.436 176.000 -0.026 0.000 1.011 280 Q CA -0.771 55.046 55.803 0.024 0.000 0.867 280 Q CB 1.306 30.083 28.738 0.066 0.000 1.409 280 Q HN 0.561 nan 8.270 nan 0.000 0.395 281 W N 1.525 122.904 121.300 0.132 0.000 2.184 281 W HA 0.144 4.804 4.660 -0.000 0.000 0.338 281 W C 1.569 178.133 176.519 0.075 0.000 1.257 281 W CA 0.264 57.665 57.345 0.094 0.000 1.243 281 W CB 1.043 30.539 29.460 0.060 0.000 1.122 281 W HN 0.818 nan 8.180 nan 0.000 0.585 282 S N -0.275 115.626 115.700 0.336 0.000 2.447 282 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 282 S C 1.155 175.855 174.600 0.168 0.000 1.006 282 S CA 1.251 59.569 58.200 0.196 0.000 0.957 282 S CB -0.417 62.877 63.200 0.157 0.000 0.773 282 S HN 0.673 nan 8.310 nan 0.000 0.507 283 D N 1.343 121.859 120.400 0.193 0.000 2.371 283 D HA 0.163 4.802 4.640 -0.000 0.000 0.234 283 D C 1.342 177.719 176.300 0.128 0.000 1.049 283 D CA 0.673 54.745 54.000 0.120 0.000 0.907 283 D CB -0.917 39.922 40.800 0.065 0.000 0.891 283 D HN 0.554 nan 8.370 nan 0.000 0.531 284 G N -1.414 107.485 108.800 0.166 0.000 2.175 284 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 284 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 284 G C 0.374 175.361 174.900 0.146 0.000 0.982 284 G CA 0.315 45.493 45.100 0.130 0.000 0.641 284 G HN 0.540 nan 8.290 nan 0.000 0.527 285 T N 0.278 114.959 114.554 0.212 0.000 2.934 285 T HA 0.605 4.954 4.350 -0.000 0.000 0.283 285 T C 0.076 174.967 174.700 0.319 0.000 1.005 285 T CA -0.221 62.021 62.100 0.237 0.000 1.041 285 T CB 1.285 70.290 68.868 0.229 0.000 1.042 285 T HN 0.156 nan 8.240 nan 0.000 0.505 286 K N 3.398 123.954 120.400 0.261 0.000 2.156 286 K HA 0.406 4.726 4.320 -0.000 0.000 0.271 286 K C -2.310 174.476 176.600 0.311 0.000 0.995 286 K CA -2.431 53.991 56.287 0.224 0.000 0.890 286 K CB 0.820 33.414 32.500 0.156 0.000 1.073 286 K HN 0.235 nan 8.250 nan 0.000 0.454 287 P HA 0.017 nan 4.420 nan 0.000 0.263 287 P C -0.318 177.125 177.300 0.239 0.000 1.247 287 P CA 0.154 63.451 63.100 0.328 0.000 0.876 287 P CB 1.095 32.856 31.700 0.101 0.000 0.928 288 E N 3.366 123.717 120.200 0.252 0.000 2.011 288 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 288 E C 0.220 176.932 176.600 0.187 0.000 0.980 288 E CA 0.739 57.249 56.400 0.184 0.000 0.814 288 E CB -0.534 29.268 29.700 0.169 0.000 0.775 288 E HN 0.450 nan 8.360 nan 0.000 0.454 289 Y N 0.954 121.320 120.300 0.109 0.000 2.411 289 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 289 Y C -0.584 175.374 175.900 0.096 0.000 1.186 289 Y CA -0.218 57.932 58.100 0.082 0.000 1.381 289 Y CB 0.485 38.974 38.460 0.048 0.000 1.273 289 Y HN -0.158 nan 8.280 nan 0.000 0.546 290 K N 4.065 123.962 120.400 -0.837 0.000 2.525 290 K HA 0.304 4.624 4.320 -0.000 0.000 0.254 290 K C -1.906 174.273 176.600 -0.702 0.000 0.934 290 K CA -0.550 55.409 56.287 -0.546 0.000 0.802 290 K CB 1.310 33.712 32.500 -0.163 0.000 1.295 290 K HN 0.690 nan 8.250 nan 0.000 0.433 291 E N 2.808 122.713 120.200 -0.492 0.000 4.139 291 E HA 0.193 4.543 4.350 -0.000 0.000 0.227 291 E C -1.287 175.192 176.600 -0.201 0.000 1.187 291 E CA -0.701 55.541 56.400 -0.264 0.000 1.324 291 E CB -0.032 29.604 29.700 -0.106 0.000 1.207 291 E HN 0.517 nan 8.360 nan 0.000 0.422 292 W N 2.326 123.518 121.300 -0.179 0.000 2.223 292 W HA 0.046 4.706 4.660 -0.000 0.000 0.334 292 W C 1.219 177.676 176.519 -0.104 0.000 1.334 292 W CA -0.010 57.223 57.345 -0.186 0.000 1.246 292 W CB 0.371 29.661 29.460 -0.283 0.000 1.184 292 W HN 0.365 nan 8.180 nan 0.000 0.563 293 H N 3.220 122.360 119.070 0.116 0.000 2.803 293 H HA 0.021 4.577 4.556 -0.000 0.000 0.330 293 H C -0.194 175.143 175.328 0.015 0.000 1.057 293 H CA -0.302 55.775 56.048 0.048 0.000 1.458 293 H CB 0.882 30.665 29.762 0.034 0.000 1.470 293 H HN 0.559 nan 8.280 nan 0.000 0.560 294 E N 5.141 125.031 120.200 -0.517 0.000 2.003 294 E HA 0.110 4.460 4.350 -0.000 0.000 0.279 294 E C -0.875 175.321 176.600 -0.673 0.000 1.132 294 E CA -0.221 55.865 56.400 -0.523 0.000 0.888 294 E CB 0.345 29.874 29.700 -0.285 0.000 1.056 294 E HN 0.622 nan 8.360 nan 0.000 0.399 295 E N 3.523 123.377 120.200 -0.577 0.000 2.359 295 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 295 E C -1.338 174.921 176.600 -0.568 0.000 0.920 295 E CA -1.096 55.090 56.400 -0.357 0.000 0.788 295 E CB 1.101 30.780 29.700 -0.034 0.000 1.279 295 E HN 0.461 nan 8.360 nan 0.000 0.438 296 F N 1.625 121.557 119.950 -0.029 0.000 2.496 296 F HA 0.284 4.811 4.527 -0.000 0.000 0.341 296 F C 0.206 175.985 175.800 -0.035 0.000 1.134 296 F CA -0.774 57.186 58.000 -0.067 0.000 0.968 296 F CB 1.447 40.386 39.000 -0.102 0.000 1.205 296 F HN 0.100 nan 8.300 nan 0.000 0.436 297 E N 2.318 122.564 120.200 0.076 0.000 2.242 297 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 297 E C -0.804 175.705 176.600 -0.150 0.000 1.002 297 E CA -0.326 56.100 56.400 0.043 0.000 0.841 297 E CB 2.344 32.115 29.700 0.118 0.000 1.109 297 E HN 0.531 nan 8.360 nan 0.000 0.394 298 c N 1.342 119.869 118.600 -0.123 0.000 3.080 298 c HA 0.434 5.004 4.570 -0.000 0.000 0.307 298 c C -0.571 173.488 174.090 -0.053 0.000 1.311 298 c CA -0.756 55.360 56.329 -0.354 0.000 1.533 298 c CB 1.378 43.455 42.510 -0.721 0.000 1.970 298 c HN 0.566 nan 8.230 nan 0.000 0.467 299 L N 2.503 123.663 121.223 -0.106 0.000 2.375 299 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 299 L C -0.085 176.858 176.870 0.122 0.000 1.107 299 L CA 0.228 55.063 54.840 -0.007 0.000 0.806 299 L CB 0.515 42.502 42.059 -0.120 0.000 1.146 299 L HN 0.407 nan 8.230 nan 0.000 0.447 300 I N 1.517 122.064 120.570 -0.038 0.000 2.582 300 I HA 0.307 4.476 4.170 -0.000 0.000 0.292 300 I C 0.020 175.965 176.117 -0.287 0.000 1.066 300 I CA -0.242 60.944 61.300 -0.189 0.000 1.053 300 I CB 2.072 39.857 38.000 -0.357 0.000 1.241 300 I HN 0.511 nan 8.210 nan 0.000 0.421 301 S N 5.858 121.206 115.700 -0.588 0.000 2.722 301 S HA 0.756 5.226 4.470 -0.000 0.000 0.292 301 S C -0.318 173.964 174.600 -0.531 0.000 1.135 301 S CA -0.608 57.188 58.200 -0.674 0.000 1.003 301 S CB 1.497 63.984 63.200 -1.188 0.000 1.067 301 S HN 0.735 nan 8.310 nan 0.000 0.546 302 R N -0.619 119.727 120.500 -0.258 0.000 2.855 302 R HA 0.479 4.819 4.340 -0.000 0.000 0.266 302 R C 0.181 176.430 176.300 -0.086 0.000 1.034 302 R CA -0.477 55.535 56.100 -0.147 0.000 0.944 302 R CB 0.296 30.458 30.300 -0.230 0.000 1.219 302 R HN 0.642 nan 8.270 nan 0.000 0.474 303 T N -1.932 112.587 114.554 -0.060 0.000 3.081 303 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 303 T C 1.077 175.822 174.700 0.074 0.000 1.113 303 T CA 0.212 62.381 62.100 0.115 0.000 1.082 303 T CB -0.402 68.588 68.868 0.204 0.000 0.939 303 T HN 0.583 nan 8.240 nan 0.000 0.506 304 F N -0.232 119.744 119.950 0.043 0.000 2.639 304 F HA 0.715 5.242 4.527 -0.000 0.000 0.302 304 F C -0.470 175.320 175.800 -0.016 0.000 1.097 304 F CA -1.286 56.705 58.000 -0.015 0.000 1.294 304 F CB 0.137 39.135 39.000 -0.004 0.000 1.027 304 F HN -0.076 nan 8.300 nan 0.000 0.550 305 D N -0.416 119.798 120.400 -0.310 0.000 2.622 305 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 305 D C -0.046 176.166 176.300 -0.147 0.000 1.246 305 D CA -0.655 53.222 54.000 -0.204 0.000 0.795 305 D CB 1.236 41.804 40.800 -0.387 0.000 1.369 305 D HN -0.025 nan 8.370 nan 0.000 0.425 306 N N -0.341 118.301 118.700 -0.096 0.000 2.453 306 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 306 N C -0.008 175.464 175.510 -0.062 0.000 1.041 306 N CA 0.468 53.466 53.050 -0.086 0.000 0.900 306 N CB 0.292 38.713 38.487 -0.111 0.000 0.961 306 N HN 0.251 nan 8.380 nan 0.000 0.443 307 Q N -0.195 119.568 119.800 -0.063 0.000 2.227 307 Q HA 0.161 4.501 4.340 -0.000 0.000 0.245 307 Q C -0.509 175.593 176.000 0.170 0.000 0.926 307 Q CA 0.044 55.800 55.803 -0.079 0.000 0.895 307 Q CB 1.031 29.733 28.738 -0.060 0.000 1.230 307 Q HN 0.132 nan 8.270 nan 0.000 0.450 308 W N 1.892 123.159 121.300 -0.054 0.000 2.804 308 W HA 0.674 5.334 4.660 -0.000 0.000 0.352 308 W C 0.161 176.658 176.519 -0.037 0.000 1.153 308 W CA -0.655 56.660 57.345 -0.050 0.000 1.119 308 W CB 0.064 29.517 29.460 -0.012 0.000 1.448 308 W HN 0.615 nan 8.180 nan 0.000 0.600 309 L N -1.041 120.302 121.223 0.201 0.000 2.579 309 L HA 0.903 5.243 4.340 -0.000 0.000 0.242 309 L C -0.342 176.554 176.870 0.043 0.000 1.115 309 L CA -1.050 53.849 54.840 0.099 0.000 1.066 309 L CB 1.264 43.333 42.059 0.016 0.000 1.588 309 L HN 0.313 nan 8.230 nan 0.000 0.391 310 S N -0.852 114.853 115.700 0.008 0.000 2.627 310 S HA 1.002 5.472 4.470 -0.000 0.000 0.283 310 S C -0.785 173.798 174.600 -0.029 0.000 1.127 310 S CA -0.146 58.068 58.200 0.024 0.000 0.863 310 S CB 1.874 65.130 63.200 0.093 0.000 1.121 310 S HN 1.531 nan 8.310 nan 0.000 0.479 311 A N 0.542 123.392 122.820 0.049 0.000 2.606 311 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 311 A C -3.366 174.378 177.584 0.268 0.000 1.082 311 A CA -1.832 50.247 52.037 0.070 0.000 0.685 311 A CB 0.746 19.641 19.000 -0.174 0.000 1.284 311 A HN 0.576 nan 8.150 nan 0.000 0.408 312 P HA 0.151 nan 4.420 nan 0.000 0.266 312 P C 0.627 178.194 177.300 0.446 0.000 1.195 312 P CA -0.111 63.166 63.100 0.296 0.000 0.768 312 P CB 0.376 32.228 31.700 0.253 0.000 0.838 313 c N 1.164 119.942 118.600 0.298 0.000 2.437 313 c HA -0.050 4.520 4.570 -0.000 0.000 0.283 313 c C 2.489 176.744 174.090 0.276 0.000 1.424 313 c CA 1.239 57.673 56.329 0.175 0.000 1.782 313 c CB -1.466 41.029 42.510 -0.023 0.000 1.833 313 c HN 0.585 nan 8.230 nan 0.000 0.532 314 S N -0.325 115.559 115.700 0.307 0.000 2.548 314 S HA 0.043 4.513 4.470 -0.000 0.000 0.215 314 S C 0.290 175.073 174.600 0.305 0.000 0.976 314 S CA 0.238 58.584 58.200 0.244 0.000 0.908 314 S CB -0.136 63.175 63.200 0.184 0.000 0.781 314 S HN 0.586 nan 8.310 nan 0.000 0.519 315 D N 1.785 122.457 120.400 0.454 0.000 2.423 315 D HA 0.350 4.990 4.640 -0.000 0.000 0.255 315 D C 0.288 176.876 176.300 0.481 0.000 1.174 315 D CA 0.275 54.503 54.000 0.380 0.000 1.008 315 D CB 1.045 42.109 40.800 0.441 0.000 1.101 315 D HN 0.220 nan 8.370 nan 0.000 0.516 316 T N -1.498 113.130 114.554 0.123 0.000 2.841 316 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 316 T C -1.009 173.531 174.700 -0.266 0.000 0.991 316 T CA -0.702 61.480 62.100 0.138 0.000 0.966 316 T CB 0.392 69.281 68.868 0.034 0.000 0.962 316 T HN 0.236 nan 8.240 nan 0.000 0.438 317 Y N 0.360 120.647 120.300 -0.021 0.000 2.581 317 Y HA 0.620 5.170 4.550 -0.000 0.000 0.345 317 Y C 0.804 176.800 175.900 0.159 0.000 1.036 317 Y CA -1.191 56.816 58.100 -0.155 0.000 1.042 317 Y CB 2.242 40.280 38.460 -0.704 0.000 1.289 317 Y HN 0.721 nan 8.280 nan 0.000 0.471 318 S N 1.495 117.387 115.700 0.320 0.000 2.606 318 S HA 0.506 4.976 4.470 -0.000 0.000 0.257 318 S C -0.864 174.073 174.600 0.562 0.000 1.327 318 S CA -0.185 58.204 58.200 0.315 0.000 0.984 318 S CB 0.105 63.384 63.200 0.132 0.000 0.941 318 S HN 0.487 nan 8.310 nan 0.000 0.576 319 F N -2.321 117.790 119.950 0.268 0.000 2.831 319 F HA 0.811 5.338 4.527 -0.000 0.000 0.318 319 F C -1.469 174.486 175.800 0.259 0.000 1.174 319 F CA -1.274 56.934 58.000 0.347 0.000 0.918 319 F CB 0.808 40.034 39.000 0.378 0.000 1.364 319 F HN 0.263 nan 8.300 nan 0.000 0.475 320 V N 0.630 120.834 119.914 0.483 0.000 2.823 320 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 320 V C -0.861 175.521 176.094 0.481 0.000 1.072 320 V CA -0.732 61.766 62.300 0.329 0.000 0.937 320 V CB 1.748 33.701 31.823 0.217 0.000 1.013 320 V HN 1.082 nan 8.190 nan 0.000 0.430 321 c N 3.321 122.202 118.600 0.468 0.000 2.529 321 c HA 0.809 5.379 4.570 -0.000 0.000 0.329 321 c C -0.169 174.222 174.090 0.502 0.000 1.194 321 c CA -0.837 55.795 56.329 0.504 0.000 1.779 321 c CB 1.571 44.453 42.510 0.619 0.000 2.322 321 c HN 0.979 nan 8.230 nan 0.000 0.500 322 K N 1.811 122.460 120.400 0.416 0.000 2.498 322 K HA 0.771 5.091 4.320 -0.000 0.000 0.254 322 K C -1.484 175.272 176.600 0.259 0.000 0.933 322 K CA -0.338 56.030 56.287 0.136 0.000 0.806 322 K CB 1.567 34.025 32.500 -0.071 0.000 1.301 322 K HN 0.723 nan 8.250 nan 0.000 0.432 323 F N -0.545 119.402 119.950 -0.006 0.000 2.685 323 F HA 0.445 4.972 4.527 -0.000 0.000 0.315 323 F C -1.139 174.716 175.800 0.092 0.000 1.126 323 F CA -1.089 56.932 58.000 0.035 0.000 0.950 323 F CB 1.254 40.212 39.000 -0.070 0.000 1.360 323 F HN 0.507 nan 8.300 nan 0.000 0.469 324 E N 2.095 122.456 120.200 0.269 0.000 2.194 324 E HA 0.551 4.901 4.350 -0.000 0.000 0.284 324 E C 0.176 176.704 176.600 -0.121 0.000 1.035 324 E CA -0.556 55.788 56.400 -0.094 0.000 0.836 324 E CB 1.292 30.918 29.700 -0.122 0.000 1.070 324 E HN 0.982 nan 8.360 nan 0.000 0.401 325 A N 0.000 122.639 122.820 -0.302 0.000 2.254 325 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 325 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 325 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486