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 3p5g_1_B DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 198 G C 0.000 175.059 174.900 0.266 0.000 0.946 198 G CA 0.000 45.228 45.100 0.214 0.000 0.502 199 W N 2.371 123.869 121.300 0.330 0.000 2.210 199 W HA 0.549 5.209 4.660 0.001 0.000 0.330 199 W C 0.644 177.476 176.519 0.522 0.000 1.334 199 W CA -0.006 57.604 57.345 0.441 0.000 1.227 199 W CB 0.710 30.367 29.460 0.328 0.000 1.178 199 W HN -0.138 nan 8.180 nan 0.000 0.560 200 K N 3.020 123.900 120.400 0.800 0.000 2.164 200 K HA 0.344 4.665 4.320 0.002 0.000 0.258 200 K C -1.261 175.780 176.600 0.735 0.000 0.951 200 K CA -1.174 55.523 56.287 0.683 0.000 0.844 200 K CB 1.710 34.549 32.500 0.566 0.000 1.099 200 K HN 0.347 nan 8.250 nan 0.000 0.435 201 Y N 2.517 122.999 120.300 0.304 0.000 2.342 201 Y HA 0.509 5.060 4.550 0.002 0.000 0.334 201 Y C -1.409 174.455 175.900 -0.061 0.000 1.067 201 Y CA -1.185 56.861 58.100 -0.090 0.000 1.128 201 Y CB 0.824 39.077 38.460 -0.345 0.000 1.200 201 Y HN 0.562 nan 8.280 nan 0.000 0.464 202 F N 6.008 125.284 119.950 -1.124 0.000 2.722 202 F HA 0.309 4.837 4.527 0.002 0.000 0.336 202 F C -0.658 174.597 175.800 -0.909 0.000 1.216 202 F CA -1.350 56.013 58.000 -1.061 0.000 1.065 202 F CB 1.010 39.154 39.000 -1.427 0.000 1.325 202 F HN 0.642 nan 8.300 nan 0.000 0.524 203 K N 4.844 124.412 120.400 -1.387 0.000 3.451 203 K HA -0.176 4.146 4.320 0.002 0.000 0.273 203 K C 0.889 177.155 176.600 -0.556 0.000 0.944 203 K CA 1.068 56.797 56.287 -0.931 0.000 0.734 203 K CB -1.493 30.376 32.500 -1.053 0.000 1.437 203 K HN 1.538 nan 8.250 nan 0.000 0.454 204 G N -0.679 107.803 108.800 -0.531 0.000 2.179 204 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 204 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 204 G C -0.156 174.711 174.900 -0.055 0.000 0.977 204 G CA 0.290 45.342 45.100 -0.081 0.000 0.641 204 G HN 0.462 nan 8.290 nan 0.000 0.533 205 N N -0.643 117.879 118.700 -0.296 0.000 2.265 205 N HA 0.715 5.456 4.740 0.002 0.000 0.300 205 N C -1.235 174.120 175.510 -0.259 0.000 1.148 205 N CA -0.384 52.542 53.050 -0.206 0.000 0.772 205 N CB 1.407 39.717 38.487 -0.295 0.000 1.434 205 N HN -0.001 nan 8.380 nan 0.000 0.481 206 F N 1.083 121.046 119.950 0.022 0.000 2.450 206 F HA 0.464 4.993 4.527 0.003 0.000 0.332 206 F C -0.364 175.607 175.800 0.284 0.000 1.093 206 F CA -0.412 57.768 58.000 0.299 0.000 1.003 206 F CB 1.019 40.189 39.000 0.283 0.000 1.151 206 F HN 0.311 nan 8.300 nan 0.000 0.474 207 Y N 1.560 122.381 120.300 0.870 0.000 2.425 207 Y HA 0.397 4.949 4.550 0.003 0.000 0.344 207 Y C -1.230 174.912 175.900 0.402 0.000 0.969 207 Y CA -1.202 57.265 58.100 0.612 0.000 1.052 207 Y CB 1.755 40.518 38.460 0.506 0.000 1.215 207 Y HN 0.475 nan 8.280 nan 0.000 0.451 208 Y N 3.520 123.747 120.300 -0.121 0.000 2.328 208 Y HA 0.540 5.092 4.550 0.003 0.000 0.333 208 Y C -1.688 174.010 175.900 -0.336 0.000 0.958 208 Y CA -1.748 56.023 58.100 -0.549 0.000 1.167 208 Y CB 0.531 38.183 38.460 -1.347 0.000 1.151 208 Y HN 0.529 nan 8.280 nan 0.000 0.470 209 F N 5.149 124.653 119.950 -0.744 0.000 2.371 209 F HA 0.289 4.817 4.527 0.003 0.000 0.363 209 F C 0.804 176.076 175.800 -0.880 0.000 1.122 209 F CA -0.648 56.968 58.000 -0.640 0.000 1.129 209 F CB 0.980 39.667 39.000 -0.521 0.000 1.173 209 F HN 0.557 nan 8.300 nan 0.000 0.489 210 S N 3.941 119.216 115.700 -0.709 0.000 2.584 210 S HA 0.285 4.757 4.470 0.002 0.000 0.270 210 S C 0.571 174.922 174.600 -0.416 0.000 1.346 210 S CA -0.573 57.125 58.200 -0.837 0.000 1.018 210 S CB 0.923 63.162 63.200 -1.601 0.000 0.899 210 S HN 0.726 nan 8.310 nan 0.000 0.542 211 L N 0.569 121.608 121.223 -0.307 0.000 2.638 211 L HA 0.456 4.797 4.340 0.002 0.000 0.232 211 L C -0.031 176.767 176.870 -0.120 0.000 1.099 211 L CA 0.151 54.894 54.840 -0.161 0.000 0.883 211 L CB -0.018 41.984 42.059 -0.095 0.000 1.136 211 L HN 0.586 nan 8.230 nan 0.000 0.492 212 I N 1.324 121.815 120.570 -0.132 0.000 2.474 212 I HA 0.342 4.513 4.170 0.002 0.000 0.294 212 I C -2.393 173.740 176.117 0.025 0.000 1.005 212 I CA -1.967 59.309 61.300 -0.040 0.000 1.113 212 I CB 2.547 40.547 38.000 0.000 0.000 1.289 212 I HN -0.242 nan 8.210 nan 0.000 0.436 213 P HA 0.413 nan 4.420 nan 0.000 0.286 213 P C -1.414 176.013 177.300 0.211 0.000 1.261 213 P CA -0.582 62.608 63.100 0.149 0.000 0.821 213 P CB 1.515 33.239 31.700 0.039 0.000 1.013 214 K N -0.198 120.394 120.400 0.320 0.000 2.533 214 K HA 0.431 4.752 4.320 0.002 0.000 0.272 214 K C 0.046 176.848 176.600 0.336 0.000 0.985 214 K CA -0.712 55.702 56.287 0.211 0.000 0.876 214 K CB 1.568 34.084 32.500 0.027 0.000 1.452 214 K HN 0.459 nan 8.250 nan 0.000 0.439 215 T N -2.402 112.289 114.554 0.229 0.000 2.748 215 T HA -0.021 4.330 4.350 0.002 0.000 0.304 215 T C 0.980 175.711 174.700 0.052 0.000 1.041 215 T CA -0.253 62.022 62.100 0.292 0.000 1.033 215 T CB 0.452 69.434 68.868 0.191 0.000 0.995 215 T HN 0.782 nan 8.240 nan 0.000 0.536 216 W N 0.609 121.603 121.300 -0.510 0.000 2.333 216 W HA -0.198 4.463 4.660 0.002 0.000 0.316 216 W C 2.168 178.462 176.519 -0.375 0.000 1.215 216 W CA 1.431 58.184 57.345 -0.988 0.000 1.278 216 W CB -0.552 28.180 29.460 -1.214 0.000 1.154 216 W HN 0.836 nan 8.180 nan 0.000 0.486 217 Y N 0.716 121.056 120.300 0.067 0.000 2.200 217 Y HA -0.153 4.397 4.550 0.001 0.000 0.290 217 Y C 2.608 178.425 175.900 -0.138 0.000 1.137 217 Y CA 2.242 60.358 58.100 0.027 0.000 1.163 217 Y CB -0.835 37.724 38.460 0.166 0.000 0.988 217 Y HN -0.168 nan 8.280 nan 0.000 0.518 218 S N 0.088 115.674 115.700 -0.190 0.000 2.399 218 S HA -0.161 4.310 4.470 0.002 0.000 0.231 218 S C 2.235 176.592 174.600 -0.406 0.000 1.022 218 S CA 0.868 58.914 58.200 -0.257 0.000 0.983 218 S CB -0.630 62.526 63.200 -0.074 0.000 0.803 218 S HN 0.610 nan 8.310 nan 0.000 0.480 219 A N 1.570 124.048 122.820 -0.570 0.000 1.873 219 A HA -0.121 4.201 4.320 0.002 0.000 0.215 219 A C 2.034 179.153 177.584 -0.775 0.000 1.186 219 A CA 1.847 53.253 52.037 -1.052 0.000 0.616 219 A CB -0.664 17.680 19.000 -1.094 0.000 0.823 219 A HN 0.461 nan 8.150 nan 0.000 0.442 220 E N 0.256 120.008 120.200 -0.747 0.000 2.077 220 E HA -0.226 4.125 4.350 0.002 0.000 0.193 220 E C 2.085 178.437 176.600 -0.414 0.000 0.989 220 E CA 1.953 58.001 56.400 -0.587 0.000 0.800 220 E CB -0.420 28.842 29.700 -0.730 0.000 0.746 220 E HN 0.693 nan 8.360 nan 0.000 0.452 221 Q N -0.996 118.481 119.800 -0.539 0.000 2.135 221 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 221 Q C 2.085 177.964 176.000 -0.202 0.000 0.981 221 Q CA 1.530 57.102 55.803 -0.385 0.000 0.856 221 Q CB -0.313 28.163 28.738 -0.438 0.000 0.902 221 Q HN 0.408 nan 8.270 nan 0.000 0.425 222 F N 0.418 120.181 119.950 -0.312 0.000 2.102 222 F HA -0.272 4.256 4.527 0.002 0.000 0.298 222 F C 2.256 177.991 175.800 -0.110 0.000 1.105 222 F CA 1.258 59.151 58.000 -0.177 0.000 1.239 222 F CB -0.291 38.614 39.000 -0.159 0.000 0.991 222 F HN 0.071 nan 8.300 nan 0.000 0.474 223 c N -0.248 118.425 118.600 0.122 0.000 2.413 223 c HA -0.177 4.394 4.570 0.002 0.000 0.276 223 c C 2.812 176.842 174.090 -0.101 0.000 1.236 223 c CA 1.149 57.537 56.329 0.099 0.000 1.735 223 c CB -1.255 41.315 42.510 0.100 0.000 2.031 223 c HN 0.430 nan 8.230 nan 0.000 0.474 224 V N 1.812 121.616 119.914 -0.183 0.000 2.490 224 V HA -0.171 3.950 4.120 0.002 0.000 0.250 224 V C 2.581 178.552 176.094 -0.205 0.000 1.061 224 V CA 2.388 64.547 62.300 -0.234 0.000 1.064 224 V CB -0.823 30.887 31.823 -0.189 0.000 0.670 224 V HN 0.786 nan 8.190 nan 0.000 0.461 225 S N 0.207 115.769 115.700 -0.229 0.000 2.507 225 S HA -0.095 4.377 4.470 0.002 0.000 0.235 225 S C 1.511 175.954 174.600 -0.261 0.000 0.988 225 S CA 0.593 58.646 58.200 -0.246 0.000 0.944 225 S CB -0.164 62.859 63.200 -0.296 0.000 0.762 225 S HN 0.505 nan 8.310 nan 0.000 0.526 226 R N 1.455 121.805 120.500 -0.249 0.000 2.633 226 R HA 0.314 4.655 4.340 0.002 0.000 0.348 226 R C 0.119 176.340 176.300 -0.131 0.000 1.100 226 R CA 0.057 56.061 56.100 -0.159 0.000 1.068 226 R CB -1.505 28.769 30.300 -0.044 0.000 1.351 226 R HN 0.495 nan 8.270 nan 0.000 0.575 227 N N 0.993 119.593 118.700 -0.166 0.000 2.727 227 N HA -0.208 4.534 4.740 0.002 0.000 0.249 227 N C -0.983 174.420 175.510 -0.177 0.000 1.048 227 N CA 0.951 53.894 53.050 -0.179 0.000 0.714 227 N CB -0.744 37.634 38.487 -0.181 0.000 0.959 227 N HN 0.509 nan 8.380 nan 0.000 0.544 228 S N -1.838 113.759 115.700 -0.171 0.000 2.819 228 S HA 0.723 5.194 4.470 0.002 0.000 0.299 228 S C -0.930 173.502 174.600 -0.280 0.000 1.192 228 S CA -0.937 57.210 58.200 -0.089 0.000 0.847 228 S CB 2.432 65.759 63.200 0.212 0.000 1.224 228 S HN 0.229 nan 8.310 nan 0.000 0.537 229 H N -0.700 118.426 119.070 0.094 0.000 2.980 229 H HA 0.470 5.028 4.556 0.002 0.000 0.367 229 H C -0.777 174.597 175.328 0.078 0.000 1.206 229 H CA -0.702 55.380 56.048 0.057 0.000 1.126 229 H CB 1.328 31.126 29.762 0.061 0.000 1.838 229 H HN 0.556 nan 8.280 nan 0.000 0.552 230 L N 1.294 122.610 121.223 0.156 0.000 2.543 230 L HA -0.054 4.288 4.340 0.002 0.000 0.285 230 L C 1.238 178.219 176.870 0.185 0.000 1.236 230 L CA 0.659 55.574 54.840 0.125 0.000 0.871 230 L CB 0.187 42.217 42.059 -0.048 0.000 1.121 230 L HN 0.502 nan 8.230 nan 0.000 0.501 231 T N 2.369 117.021 114.554 0.163 0.000 2.916 231 T HA 0.155 4.506 4.350 0.002 0.000 0.303 231 T C 0.404 175.076 174.700 -0.046 0.000 1.025 231 T CA -0.646 61.514 62.100 0.099 0.000 1.142 231 T CB 0.348 69.314 68.868 0.164 0.000 0.947 231 T HN 0.748 nan 8.240 nan 0.000 0.544 232 S N 3.211 118.721 115.700 -0.316 0.000 2.669 232 S HA 0.664 5.135 4.470 0.002 0.000 0.270 232 S C -0.540 173.574 174.600 -0.810 0.000 1.225 232 S CA -0.848 56.654 58.200 -1.164 0.000 0.991 232 S CB 1.298 63.789 63.200 -1.182 0.000 0.987 232 S HN 0.559 nan 8.310 nan 0.000 0.552 233 V N 1.477 120.782 119.914 -1.015 0.000 2.482 233 V HA 0.501 4.622 4.120 0.002 0.000 0.295 233 V C 0.548 176.645 176.094 0.005 0.000 1.026 233 V CA -0.209 61.969 62.300 -0.204 0.000 0.856 233 V CB 1.282 33.202 31.823 0.161 0.000 1.001 233 V HN 1.187 nan 8.190 nan 0.000 0.424 234 T N -1.045 113.527 114.554 0.030 0.000 3.091 234 T HA 0.375 4.727 4.350 0.002 0.000 0.277 234 T C 0.299 175.111 174.700 0.185 0.000 0.996 234 T CA 0.349 62.520 62.100 0.120 0.000 0.897 234 T CB 0.234 69.121 68.868 0.032 0.000 1.109 234 T HN 0.916 nan 8.240 nan 0.000 0.534 235 S N -0.687 115.132 115.700 0.198 0.000 2.567 235 S HA 0.426 4.898 4.470 0.002 0.000 0.270 235 S C 0.433 175.181 174.600 0.247 0.000 1.152 235 S CA -0.613 57.727 58.200 0.234 0.000 0.835 235 S CB 1.745 65.038 63.200 0.154 0.000 1.115 235 S HN 0.091 nan 8.310 nan 0.000 0.459 236 E N 1.190 121.589 120.200 0.331 0.000 2.077 236 E HA -0.172 4.180 4.350 0.002 0.000 0.193 236 E C 1.905 178.583 176.600 0.131 0.000 0.989 236 E CA 1.906 58.484 56.400 0.296 0.000 0.800 236 E CB -0.251 29.602 29.700 0.255 0.000 0.746 236 E HN 0.770 nan 8.360 nan 0.000 0.452 237 S N 0.174 115.959 115.700 0.142 0.000 2.382 237 S HA -0.229 4.242 4.470 0.002 0.000 0.228 237 S C 2.012 176.659 174.600 0.078 0.000 1.027 237 S CA 1.440 59.731 58.200 0.151 0.000 0.991 237 S CB -0.247 63.111 63.200 0.263 0.000 0.823 237 S HN 0.390 nan 8.310 nan 0.000 0.469 238 E N 0.894 121.171 120.200 0.128 0.000 2.072 238 E HA -0.217 4.134 4.350 0.002 0.000 0.190 238 E C 2.309 178.845 176.600 -0.108 0.000 0.982 238 E CA 1.122 57.546 56.400 0.040 0.000 0.803 238 E CB -0.264 29.523 29.700 0.144 0.000 0.755 238 E HN 0.634 nan 8.360 nan 0.000 0.453 239 Q N 1.193 120.893 119.800 -0.168 0.000 2.096 239 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 239 Q C 1.919 177.854 176.000 -0.108 0.000 0.982 239 Q CA 2.250 57.917 55.803 -0.226 0.000 0.850 239 Q CB -0.152 28.216 28.738 -0.616 0.000 0.901 239 Q HN 0.382 nan 8.270 nan 0.000 0.422 240 E N -1.059 119.056 120.200 -0.142 0.000 2.031 240 E HA -0.209 4.142 4.350 0.002 0.000 0.193 240 E C 1.789 178.042 176.600 -0.579 0.000 0.994 240 E CA 1.130 57.306 56.400 -0.373 0.000 0.800 240 E CB -0.400 29.182 29.700 -0.196 0.000 0.752 240 E HN 0.487 nan 8.360 nan 0.000 0.447 241 F N 1.566 121.131 119.950 -0.641 0.000 2.087 241 F HA -0.249 4.279 4.527 0.002 0.000 0.299 241 F C 1.881 177.335 175.800 -0.577 0.000 1.100 241 F CA 1.656 59.190 58.000 -0.778 0.000 1.226 241 F CB -0.253 37.915 39.000 -1.387 0.000 0.983 241 F HN 0.024 nan 8.300 nan 0.000 0.479 242 L N -0.689 120.221 121.223 -0.521 0.000 2.027 242 L HA -0.215 4.126 4.340 0.002 0.000 0.206 242 L C 2.619 179.329 176.870 -0.266 0.000 1.074 242 L CA 1.701 56.311 54.840 -0.383 0.000 0.745 242 L CB -1.324 40.649 42.059 -0.142 0.000 0.898 242 L HN 0.424 nan 8.230 nan 0.000 0.433 243 Y N 0.192 120.370 120.300 -0.204 0.000 2.242 243 Y HA -0.093 4.458 4.550 0.002 0.000 0.291 243 Y C 2.265 178.055 175.900 -0.183 0.000 1.137 243 Y CA 0.706 58.724 58.100 -0.136 0.000 1.181 243 Y CB -0.732 37.677 38.460 -0.086 0.000 0.989 243 Y HN -0.063 nan 8.280 nan 0.000 0.527 244 K N 0.150 120.125 120.400 -0.709 0.000 2.057 244 K HA -0.085 4.236 4.320 0.002 0.000 0.206 244 K C 1.982 178.316 176.600 -0.443 0.000 1.050 244 K CA 1.900 57.866 56.287 -0.535 0.000 0.935 244 K CB -0.320 31.802 32.500 -0.630 0.000 0.715 244 K HN 0.358 nan 8.250 nan 0.000 0.439 245 T N 1.066 115.229 114.554 -0.651 0.000 2.867 245 T HA -0.092 4.259 4.350 0.002 0.000 0.268 245 T C 1.941 176.240 174.700 -0.669 0.000 1.057 245 T CA 1.140 62.747 62.100 -0.822 0.000 1.136 245 T CB -0.172 67.862 68.868 -1.391 0.000 0.874 245 T HN 0.285 nan 8.240 nan 0.000 0.466 246 A N 0.977 123.569 122.820 -0.380 0.000 2.019 246 A HA 0.304 4.626 4.320 0.002 0.000 0.219 246 A C 2.104 179.724 177.584 0.061 0.000 1.164 246 A CA 1.310 53.295 52.037 -0.086 0.000 0.644 246 A CB -1.268 17.800 19.000 0.112 0.000 0.805 246 A HN 0.841 nan 8.150 nan 0.000 0.449 247 G N -2.126 106.648 108.800 -0.042 0.000 2.305 247 G HA2 0.134 4.095 3.960 0.002 0.000 0.287 247 G HA3 0.134 4.095 3.960 0.002 0.000 0.287 247 G C 1.473 176.390 174.900 0.028 0.000 1.036 247 G CA 0.972 46.057 45.100 -0.026 0.000 0.887 247 G HN 2.127 nan 8.290 nan 0.000 0.505 248 G N -2.196 106.642 108.800 0.064 0.000 2.179 248 G HA2 -0.214 3.748 3.960 0.002 0.000 0.260 248 G HA3 -0.214 3.748 3.960 0.002 0.000 0.260 248 G C 0.426 175.349 174.900 0.039 0.000 0.977 248 G CA 0.620 45.747 45.100 0.045 0.000 0.641 248 G HN 1.333 nan 8.290 nan 0.000 0.533 249 L N 0.558 121.827 121.223 0.077 0.000 2.360 249 L HA 0.627 4.968 4.340 0.002 0.000 0.271 249 L C 0.963 177.818 176.870 -0.026 0.000 1.057 249 L CA -1.204 53.629 54.840 -0.012 0.000 0.803 249 L CB 1.316 43.324 42.059 -0.085 0.000 1.207 249 L HN 0.015 nan 8.230 nan 0.000 0.445 250 I N 1.535 121.998 120.570 -0.178 0.000 2.371 250 I HA 0.197 4.368 4.170 0.002 0.000 0.290 250 I C -1.010 174.864 176.117 -0.404 0.000 1.028 250 I CA -0.100 61.044 61.300 -0.260 0.000 1.345 250 I CB 0.367 38.116 38.000 -0.418 0.000 1.407 250 I HN 0.365 nan 8.210 nan 0.000 0.501 251 Y N 3.948 124.135 120.300 -0.187 0.000 2.361 251 Y HA 0.283 4.835 4.550 0.002 0.000 0.337 251 Y C -0.402 175.485 175.900 -0.022 0.000 0.965 251 Y CA -0.732 57.326 58.100 -0.070 0.000 1.091 251 Y CB 1.305 39.758 38.460 -0.013 0.000 1.182 251 Y HN 0.501 nan 8.280 nan 0.000 0.450 252 W N 5.986 127.433 121.300 0.245 0.000 2.314 252 W HA 0.268 4.929 4.660 0.003 0.000 0.339 252 W C 0.319 176.977 176.519 0.232 0.000 1.293 252 W CA -0.212 57.298 57.345 0.275 0.000 1.288 252 W CB 0.321 29.983 29.460 0.338 0.000 1.186 252 W HN 0.383 nan 8.180 nan 0.000 0.566 253 I N -0.171 120.720 120.570 0.535 0.000 3.436 253 I HA 0.742 4.913 4.170 0.002 0.000 0.300 253 I C 1.152 177.573 176.117 0.507 0.000 1.131 253 I CA -1.237 60.282 61.300 0.364 0.000 1.001 253 I CB 1.251 39.366 38.000 0.192 0.000 1.305 253 I HN 0.469 nan 8.210 nan 0.000 0.494 254 G N 1.920 111.022 108.800 0.503 0.000 3.155 254 G HA2 0.228 4.189 3.960 0.002 0.000 0.213 254 G HA3 0.228 4.189 3.960 0.002 0.000 0.213 254 G C 0.380 175.744 174.900 0.774 0.000 1.196 254 G CA -0.228 45.266 45.100 0.657 0.000 0.846 254 G HN 0.374 nan 8.290 nan 0.000 0.516 255 L N 0.990 122.515 121.223 0.503 0.000 2.360 255 L HA 0.456 4.798 4.340 0.002 0.000 0.276 255 L C 0.487 177.497 176.870 0.232 0.000 1.121 255 L CA 0.086 54.984 54.840 0.096 0.000 0.845 255 L CB 1.352 43.243 42.059 -0.279 0.000 1.143 255 L HN 0.033 nan 8.230 nan 0.000 0.452 256 T N 2.695 117.327 114.554 0.130 0.000 2.840 256 T HA 0.306 4.657 4.350 0.002 0.000 0.317 256 T C -0.921 173.547 174.700 -0.387 0.000 1.401 256 T CA -0.864 61.102 62.100 -0.224 0.000 1.028 256 T CB 1.336 69.809 68.868 -0.659 0.000 1.317 256 T HN 0.449 nan 8.240 nan 0.000 0.495 257 K N 1.445 121.439 120.400 -0.675 0.000 2.270 257 K HA 0.722 5.044 4.320 0.002 0.000 0.276 257 K C -0.477 175.862 176.600 -0.434 0.000 1.023 257 K CA -0.515 55.336 56.287 -0.727 0.000 0.955 257 K CB 1.193 33.198 32.500 -0.825 0.000 0.975 257 K HN 0.644 nan 8.250 nan 0.000 0.471 258 A N 1.446 124.051 122.820 -0.359 0.000 2.539 258 A HA 0.807 5.128 4.320 0.002 0.000 0.296 258 A C -0.335 177.130 177.584 -0.199 0.000 1.073 258 A CA -0.135 51.767 52.037 -0.226 0.000 0.700 258 A CB 1.544 20.458 19.000 -0.143 0.000 1.296 258 A HN 0.811 nan 8.150 nan 0.000 0.405 259 G N -0.017 108.693 108.800 -0.151 0.000 2.814 259 G HA2 -0.070 3.892 3.960 0.002 0.000 0.677 259 G HA3 -0.070 3.892 3.960 0.002 0.000 0.677 259 G C 0.645 175.459 174.900 -0.144 0.000 1.429 259 G CA 0.109 45.136 45.100 -0.122 0.000 0.868 259 G HN 1.037 nan 8.290 nan 0.000 0.553 260 M N 0.036 119.569 119.600 -0.111 0.000 2.159 260 M HA -0.055 4.426 4.480 0.002 0.000 0.263 260 M C 2.259 178.484 176.300 -0.126 0.000 1.063 260 M CA 2.235 57.468 55.300 -0.112 0.000 1.110 260 M CB -0.315 32.237 32.600 -0.080 0.000 1.374 260 M HN 0.738 nan 8.290 nan 0.000 0.411 261 E N -0.134 119.996 120.200 -0.118 0.000 2.427 261 E HA 0.052 4.404 4.350 0.002 0.000 0.196 261 E C 0.975 177.475 176.600 -0.167 0.000 1.028 261 E CA 0.341 56.673 56.400 -0.114 0.000 0.864 261 E CB 0.019 29.671 29.700 -0.079 0.000 0.813 261 E HN 0.673 nan 8.360 nan 0.000 0.514 262 G N 2.668 111.330 108.800 -0.230 0.000 2.225 262 G HA2 -0.212 3.750 3.960 0.002 0.000 0.264 262 G HA3 -0.212 3.750 3.960 0.002 0.000 0.264 262 G C -0.526 174.119 174.900 -0.425 0.000 1.060 262 G CA 0.079 44.967 45.100 -0.354 0.000 0.833 262 G HN 0.153 nan 8.290 nan 0.000 0.498 263 D N -0.666 119.549 120.400 -0.309 0.000 2.372 263 D HA 0.304 4.945 4.640 0.002 0.000 0.243 263 D C 0.925 176.957 176.300 -0.447 0.000 1.121 263 D CA 0.062 53.904 54.000 -0.264 0.000 0.898 263 D CB 0.484 41.217 40.800 -0.112 0.000 1.202 263 D HN 0.332 nan 8.370 nan 0.000 0.428 264 W N 1.010 122.063 121.300 -0.411 0.000 2.150 264 W HA 0.237 4.899 4.660 0.002 0.000 0.341 264 W C 0.990 176.928 176.519 -0.969 0.000 1.276 264 W CA -0.048 56.867 57.345 -0.717 0.000 1.238 264 W CB 0.563 29.507 29.460 -0.860 0.000 1.128 264 W HN 0.239 nan 8.180 nan 0.000 0.581 265 S N 0.869 116.256 115.700 -0.522 0.000 2.638 265 S HA 0.613 5.084 4.470 0.002 0.000 0.274 265 S C -1.727 172.749 174.600 -0.206 0.000 1.157 265 S CA -1.295 56.728 58.200 -0.295 0.000 0.826 265 S CB 1.024 64.168 63.200 -0.093 0.000 1.139 265 S HN 0.469 nan 8.310 nan 0.000 0.474 266 W N 0.730 122.172 121.300 0.238 0.000 2.478 266 W HA 0.575 5.236 4.660 0.002 0.000 0.318 266 W C 1.244 177.853 176.519 0.150 0.000 1.062 266 W CA -0.888 56.590 57.345 0.223 0.000 1.210 266 W CB 1.882 31.480 29.460 0.229 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.114 123.307 119.914 0.465 0.000 2.759 267 V HA -0.245 3.876 4.120 0.002 0.000 0.256 267 V C 1.628 177.698 176.094 -0.040 0.000 1.080 267 V CA 2.493 64.959 62.300 0.278 0.000 1.101 267 V CB -0.378 31.696 31.823 0.418 0.000 0.698 267 V HN 0.707 nan 8.190 nan 0.000 0.477 268 D N -1.710 118.659 120.400 -0.052 0.000 2.336 268 D HA -0.045 4.596 4.640 0.002 0.000 0.229 268 D C 0.742 176.978 176.300 -0.107 0.000 1.061 268 D CA 0.721 54.514 54.000 -0.344 0.000 0.875 268 D CB -0.265 40.474 40.800 -0.102 0.000 0.904 268 D HN 0.507 nan 8.370 nan 0.000 0.525 269 D N -1.213 119.218 120.400 0.051 0.000 3.028 269 D HA -0.146 4.496 4.640 0.002 0.000 0.207 269 D C -0.574 175.825 176.300 0.165 0.000 1.100 269 D CA 1.058 55.124 54.000 0.110 0.000 0.995 269 D CB -2.167 38.663 40.800 0.050 0.000 1.108 269 D HN 0.286 nan 8.370 nan 0.000 0.421 270 T N 2.359 117.029 114.554 0.195 0.000 2.871 270 T HA 0.244 4.595 4.350 0.002 0.000 0.296 270 T C -2.206 172.727 174.700 0.390 0.000 0.998 270 T CA -0.465 61.763 62.100 0.214 0.000 1.162 270 T CB 0.978 69.893 68.868 0.079 0.000 0.947 270 T HN -0.048 nan 8.240 nan 0.000 0.536 271 P HA 0.102 nan 4.420 nan 0.000 0.265 271 P C -0.571 177.001 177.300 0.453 0.000 1.193 271 P CA -0.294 62.995 63.100 0.315 0.000 0.765 271 P CB 0.224 32.048 31.700 0.206 0.000 0.823 272 F N 3.770 123.895 119.950 0.292 0.000 2.424 272 F HA 0.253 4.782 4.527 0.002 0.000 0.356 272 F C 0.622 176.573 175.800 0.253 0.000 1.110 272 F CA -0.373 57.792 58.000 0.274 0.000 1.161 272 F CB 0.370 39.381 39.000 0.018 0.000 1.115 272 F HN 0.171 nan 8.300 nan 0.000 0.507 273 N N 6.512 125.108 118.700 -0.174 0.000 2.500 273 N HA 0.067 4.809 4.740 0.002 0.000 0.236 273 N C 0.715 176.125 175.510 -0.167 0.000 1.022 273 N CA -0.026 52.988 53.050 -0.059 0.000 0.935 273 N CB 1.030 39.526 38.487 0.014 0.000 1.147 273 N HN 0.874 nan 8.380 nan 0.000 0.512 274 K N 2.646 123.107 120.400 0.102 0.000 2.097 274 K HA -0.030 4.291 4.320 0.002 0.000 0.205 274 K C 1.251 177.939 176.600 0.147 0.000 1.050 274 K CA 0.898 57.343 56.287 0.262 0.000 0.938 274 K CB 0.258 32.986 32.500 0.380 0.000 0.718 274 K HN 0.288 nan 8.250 nan 0.000 0.442 275 V N 1.600 121.566 119.914 0.086 0.000 2.287 275 V HA -0.248 3.874 4.120 0.002 0.000 0.248 275 V C 2.254 178.340 176.094 -0.014 0.000 1.053 275 V CA 1.714 64.039 62.300 0.043 0.000 1.027 275 V CB -0.373 31.471 31.823 0.034 0.000 0.646 275 V HN 0.430 nan 8.190 nan 0.000 0.447 276 Q N -0.798 118.982 119.800 -0.034 0.000 2.432 276 Q HA 0.061 4.403 4.340 0.002 0.000 0.205 276 Q C 2.238 178.109 176.000 -0.215 0.000 0.945 276 Q CA 0.740 56.483 55.803 -0.099 0.000 0.924 276 Q CB 0.217 28.940 28.738 -0.025 0.000 1.016 276 Q HN 0.587 nan 8.270 nan 0.000 0.503 277 S N 0.462 116.097 115.700 -0.109 0.000 2.524 277 S HA 0.138 4.609 4.470 0.002 0.000 0.216 277 S C 1.847 176.394 174.600 -0.088 0.000 0.987 277 S CA 0.433 58.603 58.200 -0.050 0.000 0.909 277 S CB 0.283 63.570 63.200 0.144 0.000 0.781 277 S HN 0.416 nan 8.310 nan 0.000 0.521 278 A N 2.999 125.822 122.820 0.004 0.000 1.978 278 A HA -0.194 4.127 4.320 0.002 0.000 0.220 278 A C 2.074 179.633 177.584 -0.042 0.000 1.170 278 A CA 1.510 53.621 52.037 0.123 0.000 0.636 278 A CB -0.559 18.482 19.000 0.068 0.000 0.810 278 A HN 0.648 nan 8.150 nan 0.000 0.448 279 R N -2.010 118.289 120.500 -0.333 0.000 2.285 279 R HA -0.008 4.333 4.340 0.002 0.000 0.213 279 R C 0.775 176.824 176.300 -0.419 0.000 1.068 279 R CA 1.282 57.145 56.100 -0.394 0.000 1.004 279 R CB -0.447 29.539 30.300 -0.523 0.000 0.873 279 R HN 0.400 nan 8.270 nan 0.000 0.467 280 F N -0.432 119.221 119.950 -0.496 0.000 2.754 280 F HA 0.275 4.803 4.527 0.003 0.000 0.297 280 F C 0.288 175.461 175.800 -1.045 0.000 1.122 280 F CA -1.354 56.029 58.000 -1.029 0.000 1.400 280 F CB -0.268 37.584 39.000 -1.914 0.000 1.117 280 F HN -0.070 nan 8.300 nan 0.000 0.587 281 W N 0.913 122.015 121.300 -0.331 0.000 2.261 281 W HA 0.428 5.089 4.660 0.002 0.000 0.323 281 W C 0.289 176.761 176.519 -0.078 0.000 1.243 281 W CA -0.759 56.534 57.345 -0.087 0.000 1.210 281 W CB 0.311 29.778 29.460 0.011 0.000 1.149 281 W HN -0.292 nan 8.180 nan 0.000 0.562 282 I N 5.106 125.821 120.570 0.241 0.000 2.775 282 I HA -0.054 4.117 4.170 0.002 0.000 0.290 282 I C -1.671 174.520 176.117 0.124 0.000 1.203 282 I CA -1.433 59.943 61.300 0.126 0.000 1.433 282 I CB 0.073 38.141 38.000 0.114 0.000 1.354 282 I HN 0.000 nan 8.210 nan 0.000 0.579 283 P HA -0.011 nan 4.420 nan 0.000 0.261 283 P C 0.732 178.049 177.300 0.029 0.000 1.183 283 P CA 0.868 63.989 63.100 0.035 0.000 0.761 283 P CB 0.497 32.205 31.700 0.013 0.000 0.785 284 G N 1.620 110.424 108.800 0.007 0.000 2.213 284 G HA2 -0.173 3.789 3.960 0.002 0.000 0.236 284 G HA3 -0.173 3.789 3.960 0.002 0.000 0.236 284 G C 0.028 174.912 174.900 -0.028 0.000 0.991 284 G CA -0.327 44.768 45.100 -0.008 0.000 0.629 284 G HN 0.519 nan 8.290 nan 0.000 0.517 285 E N 1.492 121.684 120.200 -0.013 0.000 2.222 285 E HA 0.501 4.852 4.350 0.002 0.000 0.272 285 E C -2.534 173.801 176.600 -0.441 0.000 0.982 285 E CA -1.904 54.452 56.400 -0.075 0.000 0.842 285 E CB 1.919 31.724 29.700 0.175 0.000 1.144 285 E HN 0.249 nan 8.360 nan 0.000 0.397 286 P HA 0.110 nan 4.420 nan 0.000 0.281 286 P C 0.039 177.237 177.300 -0.170 0.000 1.252 286 P CA -0.252 62.544 63.100 -0.507 0.000 0.778 286 P CB 0.612 31.894 31.700 -0.698 0.000 0.895 287 N N 2.137 120.814 118.700 -0.039 0.000 2.205 287 N HA -0.067 4.674 4.740 0.002 0.000 0.201 287 N C 0.380 175.907 175.510 0.028 0.000 1.128 287 N CA -0.252 52.794 53.050 -0.006 0.000 0.867 287 N CB -0.938 37.552 38.487 0.005 0.000 0.996 287 N HN 0.224 nan 8.380 nan 0.000 0.503 288 N N 0.605 119.344 118.700 0.066 0.000 2.699 288 N HA -0.216 4.525 4.740 0.002 0.000 0.256 288 N C -0.596 174.935 175.510 0.035 0.000 0.993 288 N CA 0.719 53.809 53.050 0.067 0.000 0.759 288 N CB -1.459 37.072 38.487 0.072 0.000 0.906 288 N HN 0.610 nan 8.380 nan 0.000 0.541 289 A N 0.331 123.173 122.820 0.037 0.000 2.567 289 A HA 0.464 4.786 4.320 0.002 0.000 0.240 289 A C 1.802 179.394 177.584 0.013 0.000 1.053 289 A CA 0.807 52.861 52.037 0.027 0.000 0.755 289 A CB -0.392 18.631 19.000 0.038 0.000 0.978 289 A HN 1.610 nan 8.150 nan 0.000 0.507 290 G N 2.240 111.048 108.800 0.013 0.000 2.180 290 G HA2 -0.324 3.637 3.960 0.002 0.000 0.263 290 G HA3 -0.324 3.637 3.960 0.002 0.000 0.263 290 G C 0.429 175.333 174.900 0.007 0.000 0.989 290 G CA 0.643 45.748 45.100 0.009 0.000 0.692 290 G HN 1.617 nan 8.290 nan 0.000 0.526 291 N N -0.888 117.819 118.700 0.012 0.000 2.725 291 N HA -0.188 4.554 4.740 0.002 0.000 0.249 291 N C 0.263 175.783 175.510 0.017 0.000 1.103 291 N CA 1.521 54.592 53.050 0.035 0.000 0.707 291 N CB -1.484 37.029 38.487 0.042 0.000 1.043 291 N HN 0.895 nan 8.380 nan 0.000 0.553 292 N N -0.021 118.607 118.700 -0.120 0.000 2.387 292 N HA 0.034 4.775 4.740 0.002 0.000 0.259 292 N C -1.214 173.957 175.510 -0.564 0.000 1.369 292 N CA -0.007 52.853 53.050 -0.316 0.000 0.867 292 N CB 0.561 38.987 38.487 -0.102 0.000 1.341 292 N HN 0.187 nan 8.380 nan 0.000 0.495 293 E N 0.821 120.683 120.200 -0.563 0.000 2.256 293 E HA 0.164 4.516 4.350 0.002 0.000 0.243 293 E C -0.599 175.927 176.600 -0.124 0.000 0.925 293 E CA -0.468 55.796 56.400 -0.226 0.000 0.748 293 E CB 0.588 30.323 29.700 0.058 0.000 1.206 293 E HN 0.336 nan 8.360 nan 0.000 0.428 294 H N -0.121 118.980 119.070 0.052 0.000 2.672 294 H HA 0.242 4.799 4.556 0.002 0.000 0.277 294 H C 0.049 175.257 175.328 -0.201 0.000 1.074 294 H CA -0.358 55.585 56.048 -0.175 0.000 1.173 294 H CB 0.285 29.890 29.762 -0.262 0.000 1.558 294 H HN 0.286 nan 8.280 nan 0.000 0.539 295 c N -0.024 118.666 118.600 0.151 0.000 2.971 295 c HA 0.829 5.401 4.570 0.002 0.000 0.310 295 c C 0.933 175.315 174.090 0.488 0.000 1.285 295 c CA -0.771 55.555 56.329 -0.006 0.000 1.593 295 c CB 1.942 44.028 42.510 -0.705 0.000 2.076 295 c HN 0.578 nan 8.230 nan 0.000 0.472 296 G N 1.412 110.469 108.800 0.428 0.000 2.524 296 G HA2 0.708 4.670 3.960 0.002 0.000 0.310 296 G HA3 0.708 4.670 3.960 0.002 0.000 0.310 296 G C -1.390 173.768 174.900 0.429 0.000 1.279 296 G CA -0.390 44.883 45.100 0.288 0.000 0.974 296 G HN 0.901 nan 8.290 nan 0.000 0.484 297 N N -0.490 118.318 118.700 0.181 0.000 2.405 297 N HA 0.521 5.263 4.740 0.002 0.000 0.285 297 N C -1.008 174.508 175.510 0.010 0.000 1.262 297 N CA -1.037 52.051 53.050 0.063 0.000 0.773 297 N CB 1.511 39.766 38.487 -0.387 0.000 1.490 297 N HN 0.361 nan 8.380 nan 0.000 0.486 298 I N 0.751 121.359 120.570 0.062 0.000 2.337 298 I HA 0.154 4.325 4.170 0.002 0.000 0.291 298 I C 1.244 177.384 176.117 0.038 0.000 1.046 298 I CA -0.139 61.249 61.300 0.146 0.000 1.324 298 I CB 0.980 39.098 38.000 0.196 0.000 1.409 298 I HN 0.771 nan 8.210 nan 0.000 0.494 299 K N 5.658 126.075 120.400 0.028 0.000 2.309 299 K HA 0.348 4.669 4.320 0.002 0.000 0.210 299 K C 0.573 177.165 176.600 -0.014 0.000 1.114 299 K CA 0.071 56.333 56.287 -0.041 0.000 0.912 299 K CB 0.476 32.944 32.500 -0.053 0.000 1.198 299 K HN 0.611 nan 8.250 nan 0.000 0.471 300 A N 2.456 125.266 122.820 -0.018 0.000 2.301 300 A HA 0.443 4.765 4.320 0.002 0.000 0.312 300 A C -2.506 175.001 177.584 -0.128 0.000 1.182 300 A CA -1.703 50.297 52.037 -0.061 0.000 0.826 300 A CB 0.499 19.456 19.000 -0.072 0.000 1.134 300 A HN 0.187 nan 8.150 nan 0.000 0.501 301 P HA 0.191 nan 4.420 nan 0.000 0.249 301 P C -0.455 176.477 177.300 -0.613 0.000 1.737 301 P CA 0.621 63.612 63.100 -0.181 0.000 1.128 301 P CB 0.089 31.794 31.700 0.009 0.000 1.942 302 S N 1.123 116.114 115.700 -1.181 0.000 2.595 302 S HA 0.275 4.747 4.470 0.002 0.000 0.270 302 S C 0.729 174.745 174.600 -0.972 0.000 1.145 302 S CA -0.695 56.900 58.200 -1.007 0.000 0.825 302 S CB 0.446 63.405 63.200 -0.402 0.000 1.107 302 S HN 0.078 nan 8.310 nan 0.000 0.461 303 L N 1.338 122.302 121.223 -0.433 0.000 2.127 303 L HA -0.021 4.321 4.340 0.002 0.000 0.211 303 L C 0.993 177.807 176.870 -0.093 0.000 1.089 303 L CA 1.197 55.993 54.840 -0.074 0.000 0.757 303 L CB -0.250 41.868 42.059 0.098 0.000 0.899 303 L HN 0.665 nan 8.230 nan 0.000 0.434 304 Q N -0.446 119.266 119.800 -0.148 0.000 2.553 304 Q HA 0.246 4.588 4.340 0.002 0.000 0.221 304 Q C 0.564 176.475 176.000 -0.149 0.000 1.219 304 Q CA 0.030 55.755 55.803 -0.129 0.000 0.955 304 Q CB 0.985 29.678 28.738 -0.075 0.000 1.399 304 Q HN 0.294 nan 8.270 nan 0.000 0.551 305 A N 2.403 125.113 122.820 -0.184 0.000 2.138 305 A HA 0.129 4.451 4.320 0.002 0.000 0.203 305 A C -0.352 177.299 177.584 0.112 0.000 1.286 305 A CA -0.271 51.720 52.037 -0.076 0.000 0.929 305 A CB 0.496 19.463 19.000 -0.055 0.000 0.975 305 A HN 0.531 nan 8.150 nan 0.000 0.480 306 W N 0.836 122.091 121.300 -0.075 0.000 2.218 306 W HA 0.586 5.248 4.660 0.003 0.000 0.326 306 W C 0.069 176.630 176.519 0.069 0.000 1.276 306 W CA -0.916 56.339 57.345 -0.150 0.000 1.210 306 W CB -0.110 28.975 29.460 -0.626 0.000 1.143 306 W HN 0.315 nan 8.180 nan 0.000 0.563 307 N N 1.782 120.657 118.700 0.292 0.000 2.225 307 N HA 0.180 4.922 4.740 0.002 0.000 0.298 307 N C -1.434 174.266 175.510 0.316 0.000 1.076 307 N CA -0.540 52.695 53.050 0.308 0.000 0.792 307 N CB 1.368 39.935 38.487 0.133 0.000 1.498 307 N HN 0.317 nan 8.380 nan 0.000 0.474 308 D N 1.496 122.112 120.400 0.360 0.000 2.256 308 D HA 0.587 5.228 4.640 0.002 0.000 0.250 308 D C -0.833 175.640 176.300 0.289 0.000 1.093 308 D CA -0.538 53.671 54.000 0.350 0.000 0.882 308 D CB 1.447 42.495 40.800 0.414 0.000 1.185 308 D HN 0.554 nan 8.370 nan 0.000 0.437 309 A N 2.432 125.475 122.820 0.370 0.000 2.594 309 A HA 0.655 4.977 4.320 0.002 0.000 0.291 309 A C -2.944 174.892 177.584 0.420 0.000 1.105 309 A CA -1.700 50.550 52.037 0.355 0.000 0.694 309 A CB 1.391 20.590 19.000 0.332 0.000 1.291 309 A HN 0.404 nan 8.150 nan 0.000 0.410 310 P HA 0.178 nan 4.420 nan 0.000 0.267 310 P C 0.594 178.130 177.300 0.393 0.000 1.209 310 P CA -0.135 63.099 63.100 0.223 0.000 0.763 310 P CB 0.315 32.109 31.700 0.156 0.000 0.816 311 c N 1.666 120.378 118.600 0.186 0.000 2.409 311 c HA -0.099 4.473 4.570 0.002 0.000 0.284 311 c C 1.714 175.936 174.090 0.220 0.000 1.354 311 c CA 0.972 57.351 56.329 0.084 0.000 1.787 311 c CB -1.250 41.216 42.510 -0.074 0.000 1.900 311 c HN 0.604 nan 8.230 nan 0.000 0.520 312 D N 0.315 120.848 120.400 0.221 0.000 2.340 312 D HA 0.034 4.675 4.640 0.002 0.000 0.220 312 D C 0.789 177.222 176.300 0.222 0.000 1.039 312 D CA 0.469 54.584 54.000 0.192 0.000 0.866 312 D CB -0.047 40.824 40.800 0.117 0.000 0.913 312 D HN 0.548 nan 8.370 nan 0.000 0.523 313 K N 1.303 121.903 120.400 0.332 0.000 2.270 313 K HA 0.143 4.465 4.320 0.002 0.000 0.276 313 K C -0.033 176.667 176.600 0.166 0.000 1.023 313 K CA -0.244 56.133 56.287 0.150 0.000 0.955 313 K CB 0.733 33.273 32.500 0.065 0.000 0.975 313 K HN -0.091 nan 8.250 nan 0.000 0.471 314 T N 0.862 115.318 114.554 -0.163 0.000 2.767 314 T HA 0.513 4.865 4.350 0.002 0.000 0.288 314 T C -0.491 173.916 174.700 -0.488 0.000 0.963 314 T CA -0.605 61.448 62.100 -0.078 0.000 1.019 314 T CB 0.095 68.946 68.868 -0.029 0.000 0.923 314 T HN 0.284 nan 8.240 nan 0.000 0.468 315 F N 0.869 120.845 119.950 0.043 0.000 2.629 315 F HA 0.547 5.076 4.527 0.003 0.000 0.316 315 F C 0.184 175.984 175.800 0.000 0.000 1.081 315 F CA -1.620 56.256 58.000 -0.206 0.000 0.954 315 F CB 1.458 40.042 39.000 -0.694 0.000 1.337 315 F HN 0.478 nan 8.300 nan 0.000 0.474 316 L N 1.547 122.792 121.223 0.037 0.000 2.472 316 L HA 0.206 4.548 4.340 0.002 0.000 0.273 316 L C -0.568 176.434 176.870 0.220 0.000 1.254 316 L CA 0.265 55.056 54.840 -0.081 0.000 0.823 316 L CB 0.051 41.763 42.059 -0.580 0.000 1.096 316 L HN 0.613 nan 8.230 nan 0.000 0.521 317 F N -1.060 119.037 119.950 0.246 0.000 2.662 317 F HA 0.740 5.268 4.527 0.003 0.000 0.312 317 F C -1.053 174.859 175.800 0.187 0.000 1.113 317 F CA -1.247 56.940 58.000 0.312 0.000 0.951 317 F CB 1.134 40.290 39.000 0.259 0.000 1.344 317 F HN 0.042 nan 8.300 nan 0.000 0.462 318 I N 2.338 123.048 120.570 0.233 0.000 2.410 318 I HA 0.419 4.591 4.170 0.002 0.000 0.286 318 I C -0.902 175.292 176.117 0.129 0.000 1.009 318 I CA -0.585 60.629 61.300 -0.143 0.000 1.111 318 I CB 1.531 39.233 38.000 -0.497 0.000 1.262 318 I HN 0.701 nan 8.210 nan 0.000 0.443 319 c N 4.996 123.715 118.600 0.199 0.000 2.398 319 c HA 0.538 5.109 4.570 0.002 0.000 0.364 319 c C 0.276 174.549 174.090 0.304 0.000 1.219 319 c CA -0.578 55.933 56.329 0.303 0.000 2.312 319 c CB 1.040 43.800 42.510 0.418 0.000 2.428 319 c HN 0.711 nan 8.230 nan 0.000 0.564 320 K N 1.900 122.457 120.400 0.261 0.000 2.468 320 K HA 0.669 4.990 4.320 0.002 0.000 0.252 320 K C -1.075 175.586 176.600 0.101 0.000 0.932 320 K CA -0.437 55.889 56.287 0.065 0.000 0.794 320 K CB 1.150 33.602 32.500 -0.079 0.000 1.241 320 K HN 0.966 nan 8.250 nan 0.000 0.428 321 R N 2.444 122.968 120.500 0.041 0.000 2.584 321 R HA 0.490 4.831 4.340 0.002 0.000 0.276 321 R C -3.066 173.248 176.300 0.025 0.000 1.046 321 R CA -2.127 53.977 56.100 0.007 0.000 0.906 321 R CB 1.479 31.729 30.300 -0.084 0.000 1.215 321 R HN 0.296 nan 8.270 nan 0.000 0.449 322 P HA -0.043 nan 4.420 nan 0.000 0.271 322 P C -1.263 176.134 177.300 0.162 0.000 1.218 322 P CA -0.304 62.834 63.100 0.063 0.000 0.780 322 P CB 0.235 31.948 31.700 0.022 0.000 0.901 323 Y N 3.401 123.786 120.300 0.141 0.000 2.544 323 Y HA 0.274 4.826 4.550 0.002 0.000 0.330 323 Y C -0.682 175.263 175.900 0.074 0.000 1.136 323 Y CA 0.039 58.254 58.100 0.191 0.000 1.417 323 Y CB 0.213 38.816 38.460 0.238 0.000 1.229 323 Y HN 0.060 nan 8.280 nan 0.000 0.532 324 V N 9.428 129.019 119.914 -0.538 0.000 2.380 324 V HA 0.298 4.419 4.120 0.002 0.000 0.286 324 V C -1.739 173.935 176.094 -0.699 0.000 1.015 324 V CA -1.565 60.420 62.300 -0.525 0.000 0.834 324 V CB 0.838 32.515 31.823 -0.243 0.000 1.009 324 V HN 0.794 nan 8.190 nan 0.000 0.428 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.838 63.100 -0.436 0.000 0.800 325 P CB 0.000 31.561 31.700 -0.232 0.000 0.726