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 1c3a_1_B DATA FIRST_RESID 201 DATA SEQUENCE GFCcPLGWSS YDEHcYQVFQ QKMNWEDAEK FcTQQHKGSH LVSFHSSEEV DATA SEQUENCE DFVTSKTFPI LKYDFVWIGL SNVWNECTKE WSDGTKLDYK AWSGGSDcIV DATA SEQUENCE SKTTDNQWLS MDcSSKYYVV cKFQA 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 3.961 3.960 0.001 0.000 0.244 201 G C 0.000 174.864 174.900 -0.060 0.000 0.946 201 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 202 F N 0.165 120.099 119.950 -0.025 0.000 2.490 202 F HA 0.415 4.943 4.527 0.002 0.000 0.336 202 F C 1.332 177.125 175.800 -0.011 0.000 1.178 202 F CA -0.150 57.840 58.000 -0.017 0.000 1.301 202 F CB 0.432 39.420 39.000 -0.020 0.000 1.175 202 F HN 0.370 nan 8.300 nan 0.000 0.593 203 C N 0.269 119.679 119.300 0.184 0.000 2.349 203 C HA 0.589 5.050 4.460 0.001 0.000 0.361 203 C C -0.295 174.761 174.990 0.111 0.000 1.189 203 C CA -1.221 57.866 59.018 0.116 0.000 2.155 203 C CB 0.929 28.721 27.740 0.087 0.000 2.336 203 C HN 0.770 nan 8.230 nan 0.000 0.540 204 c N 3.151 121.808 118.600 0.094 0.000 2.319 204 c HA 0.498 5.069 4.570 0.001 0.000 0.335 204 c C -1.634 172.538 174.090 0.138 0.000 1.274 204 c CA -0.754 55.623 56.329 0.081 0.000 1.806 204 c CB 0.038 42.597 42.510 0.082 0.000 2.329 204 c HN 0.766 nan 8.230 nan 0.000 0.524 205 P HA -0.060 nan 4.420 nan 0.000 0.271 205 P C -0.194 177.291 177.300 0.307 0.000 1.228 205 P CA -0.191 63.021 63.100 0.187 0.000 0.797 205 P CB 0.443 32.225 31.700 0.138 0.000 0.914 206 L N 0.845 122.222 121.223 0.257 0.000 2.540 206 L HA 0.115 4.456 4.340 0.001 0.000 0.276 206 L C 1.511 178.564 176.870 0.305 0.000 1.212 206 L CA 2.369 57.343 54.840 0.224 0.000 0.893 206 L CB -0.509 41.646 42.059 0.160 0.000 1.138 206 L HN 0.936 nan 8.230 nan 0.000 0.491 207 G N 4.317 113.239 108.800 0.203 0.000 2.345 207 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 207 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 207 G C -0.368 174.532 174.900 0.000 0.000 1.058 207 G CA 0.046 45.193 45.100 0.078 0.000 0.632 207 G HN 0.581 nan 8.290 nan 0.000 0.508 208 W N 2.924 124.258 121.300 0.058 0.000 2.272 208 W HA 0.711 5.372 4.660 0.001 0.000 0.318 208 W C 0.755 177.312 176.519 0.063 0.000 1.255 208 W CA 0.088 57.459 57.345 0.042 0.000 1.200 208 W CB 0.998 30.465 29.460 0.011 0.000 1.170 208 W HN 0.276 nan 8.180 nan 0.000 0.549 209 S N 1.288 117.163 115.700 0.291 0.000 2.707 209 S HA 0.729 5.200 4.470 0.001 0.000 0.276 209 S C -0.128 174.703 174.600 0.385 0.000 1.179 209 S CA -0.964 57.426 58.200 0.317 0.000 0.992 209 S CB 1.195 64.599 63.200 0.341 0.000 1.030 209 S HN 0.412 nan 8.310 nan 0.000 0.554 210 S N -0.122 115.813 115.700 0.391 0.000 2.595 210 S HA 0.805 5.275 4.470 0.001 0.000 0.281 210 S C -1.435 173.243 174.600 0.131 0.000 1.117 210 S CA -0.746 57.610 58.200 0.259 0.000 0.873 210 S CB 1.524 64.823 63.200 0.165 0.000 1.108 210 S HN 0.852 nan 8.310 nan 0.000 0.477 211 Y N 0.205 120.444 120.300 -0.102 0.000 2.583 211 Y HA 0.333 4.884 4.550 0.001 0.000 0.330 211 Y C 0.069 175.966 175.900 -0.006 0.000 1.185 211 Y CA -0.209 57.729 58.100 -0.270 0.000 1.107 211 Y CB 0.812 38.642 38.460 -1.051 0.000 1.344 211 Y HN 0.873 nan 8.280 nan 0.000 0.463 212 D N 1.482 121.330 120.400 -0.920 0.000 4.450 212 D HA -0.272 4.369 4.640 0.001 0.000 0.209 212 D C 0.146 176.378 176.300 -0.113 0.000 0.603 212 D CA 2.472 56.185 54.000 -0.478 0.000 1.127 212 D CB -0.419 40.245 40.800 -0.227 0.000 0.621 212 D HN 0.822 nan 8.370 nan 0.000 0.431 213 E N -0.164 120.096 120.200 0.100 0.000 2.858 213 E HA 0.145 4.495 4.350 0.001 0.000 0.195 213 E C -0.555 175.978 176.600 -0.111 0.000 0.952 213 E CA -0.019 56.394 56.400 0.022 0.000 1.294 213 E CB 0.488 30.184 29.700 -0.006 0.000 1.048 213 E HN 0.449 nan 8.360 nan 0.000 0.485 214 H N -0.888 118.118 119.070 -0.107 0.000 2.771 214 H HA 0.516 5.072 4.556 0.001 0.000 0.367 214 H C -0.368 174.754 175.328 -0.343 0.000 1.172 214 H CA -0.478 55.402 56.048 -0.280 0.000 1.186 214 H CB 1.336 30.871 29.762 -0.379 0.000 1.790 214 H HN -0.058 nan 8.280 nan 0.000 0.556 215 c N 2.231 120.509 118.600 -0.537 0.000 2.379 215 c HA 0.578 5.148 4.570 0.001 0.000 0.323 215 c C -1.003 172.938 174.090 -0.248 0.000 1.262 215 c CA -0.979 55.135 56.329 -0.358 0.000 1.581 215 c CB -0.964 41.142 42.510 -0.672 0.000 2.221 215 c HN 0.589 nan 8.230 nan 0.000 0.497 216 Y N 0.991 121.406 120.300 0.192 0.000 2.562 216 Y HA 0.757 5.308 4.550 0.001 0.000 0.343 216 Y C 0.035 175.980 175.900 0.075 0.000 1.025 216 Y CA -0.893 57.342 58.100 0.226 0.000 1.082 216 Y CB 1.178 39.780 38.460 0.237 0.000 1.264 216 Y HN 0.711 nan 8.280 nan 0.000 0.478 217 Q N 0.571 120.364 119.800 -0.013 0.000 2.353 217 Q HA 0.689 5.030 4.340 0.001 0.000 0.275 217 Q C -2.404 173.320 176.000 -0.460 0.000 1.029 217 Q CA -0.742 54.771 55.803 -0.483 0.000 0.848 217 Q CB 2.298 30.273 28.738 -1.272 0.000 1.390 217 Q HN 0.584 nan 8.270 nan 0.000 0.401 218 V N 4.040 123.662 119.914 -0.487 0.000 2.370 218 V HA 0.494 4.615 4.120 0.001 0.000 0.279 218 V C -0.807 174.978 176.094 -0.516 0.000 1.029 218 V CA -0.321 61.782 62.300 -0.330 0.000 0.870 218 V CB 0.559 32.247 31.823 -0.226 0.000 0.984 218 V HN 0.612 nan 8.190 nan 0.000 0.451 219 F N 2.277 122.198 119.950 -0.048 0.000 2.427 219 F HA 0.399 4.927 4.527 0.002 0.000 0.346 219 F C 0.921 176.717 175.800 -0.006 0.000 1.120 219 F CA -0.451 57.531 58.000 -0.030 0.000 1.033 219 F CB 1.480 40.471 39.000 -0.014 0.000 1.126 219 F HN 0.408 nan 8.300 nan 0.000 0.462 220 Q N 3.921 123.793 119.800 0.120 0.000 3.159 220 Q HA 0.146 4.486 4.340 0.001 0.000 0.280 220 Q C -0.996 175.150 176.000 0.245 0.000 1.403 220 Q CA 0.129 56.005 55.803 0.122 0.000 0.957 220 Q CB 0.052 28.801 28.738 0.019 0.000 1.729 220 Q HN 0.700 nan 8.270 nan 0.000 0.551 221 Q N 0.732 120.709 119.800 0.295 0.000 2.284 221 Q HA 0.318 4.659 4.340 0.001 0.000 0.269 221 Q C -1.427 174.554 176.000 -0.033 0.000 1.026 221 Q CA -0.451 55.404 55.803 0.087 0.000 0.831 221 Q CB 2.278 30.965 28.738 -0.085 0.000 1.322 221 Q HN 0.069 nan 8.270 nan 0.000 0.419 222 K N 3.404 123.707 120.400 -0.161 0.000 2.211 222 K HA 0.685 5.006 4.320 0.001 0.000 0.275 222 K C -0.583 175.964 176.600 -0.089 0.000 1.024 222 K CA -0.024 56.111 56.287 -0.253 0.000 0.887 222 K CB 0.764 33.062 32.500 -0.337 0.000 1.084 222 K HN 0.575 nan 8.250 nan 0.000 0.463 223 M N -0.088 119.511 119.600 -0.002 0.000 2.773 223 M HA 0.357 4.838 4.480 0.001 0.000 0.270 223 M C -0.962 175.463 176.300 0.210 0.000 1.238 223 M CA -1.357 53.974 55.300 0.051 0.000 0.832 223 M CB 1.255 33.843 32.600 -0.019 0.000 1.672 223 M HN 0.368 nan 8.290 nan 0.000 0.480 224 N N 0.209 119.001 118.700 0.153 0.000 2.317 224 N HA 0.118 4.858 4.740 0.001 0.000 0.245 224 N C 0.072 175.581 175.510 -0.002 0.000 1.294 224 N CA -0.259 52.907 53.050 0.193 0.000 0.924 224 N CB 0.403 38.938 38.487 0.080 0.000 1.186 224 N HN 0.964 nan 8.380 nan 0.000 0.495 225 W N -0.089 120.856 121.300 -0.592 0.000 2.335 225 W HA -0.159 4.501 4.660 0.000 0.000 0.311 225 W C 2.132 178.407 176.519 -0.407 0.000 1.213 225 W CA 1.904 58.687 57.345 -0.936 0.000 1.274 225 W CB -0.096 28.637 29.460 -1.212 0.000 1.148 225 W HN 0.804 nan 8.180 nan 0.000 0.498 226 E N 0.054 120.323 120.200 0.116 0.000 2.021 226 E HA -0.308 4.042 4.350 0.001 0.000 0.200 226 E C 1.857 178.423 176.600 -0.056 0.000 1.015 226 E CA 2.127 58.587 56.400 0.101 0.000 0.824 226 E CB -0.410 29.341 29.700 0.085 0.000 0.762 226 E HN 0.217 nan 8.360 nan 0.000 0.454 227 D N 0.066 120.444 120.400 -0.037 0.000 2.117 227 D HA -0.179 4.461 4.640 0.001 0.000 0.197 227 D C 1.903 178.175 176.300 -0.048 0.000 0.987 227 D CA 1.268 55.257 54.000 -0.019 0.000 0.829 227 D CB -0.377 40.431 40.800 0.013 0.000 0.961 227 D HN 0.312 nan 8.370 nan 0.000 0.460 228 A N 1.192 123.935 122.820 -0.129 0.000 1.917 228 A HA -0.275 4.045 4.320 0.001 0.000 0.219 228 A C 2.165 179.621 177.584 -0.214 0.000 1.182 228 A CA 2.245 54.188 52.037 -0.158 0.000 0.633 228 A CB -0.606 18.292 19.000 -0.170 0.000 0.819 228 A HN 0.225 nan 8.150 nan 0.000 0.448 229 E N 0.121 120.042 120.200 -0.465 0.000 2.047 229 E HA -0.207 4.144 4.350 0.001 0.000 0.191 229 E C 2.007 178.511 176.600 -0.160 0.000 0.987 229 E CA 1.918 58.056 56.400 -0.437 0.000 0.799 229 E CB -0.260 29.000 29.700 -0.732 0.000 0.752 229 E HN 0.608 nan 8.360 nan 0.000 0.449 230 K N -0.715 119.617 120.400 -0.114 0.000 2.032 230 K HA -0.191 4.130 4.320 0.001 0.000 0.209 230 K C 2.105 178.691 176.600 -0.023 0.000 1.048 230 K CA 1.539 57.797 56.287 -0.049 0.000 0.927 230 K CB -0.548 31.936 32.500 -0.027 0.000 0.712 230 K HN 0.236 nan 8.250 nan 0.000 0.441 231 F N 1.262 121.127 119.950 -0.140 0.000 2.091 231 F HA -0.346 4.182 4.527 0.001 0.000 0.299 231 F C 2.142 177.839 175.800 -0.171 0.000 1.103 231 F CA 1.795 59.701 58.000 -0.156 0.000 1.228 231 F CB -0.468 38.429 39.000 -0.172 0.000 0.984 231 F HN 0.147 nan 8.300 nan 0.000 0.477 232 c N 0.288 118.955 118.600 0.110 0.000 2.429 232 c HA -0.203 4.368 4.570 0.001 0.000 0.277 232 c C 2.934 177.002 174.090 -0.037 0.000 1.262 232 c CA 1.834 58.205 56.329 0.070 0.000 1.733 232 c CB -1.556 41.033 42.510 0.131 0.000 2.010 232 c HN 0.724 nan 8.230 nan 0.000 0.483 233 T N -0.584 113.904 114.554 -0.110 0.000 2.788 233 T HA -0.244 4.107 4.350 0.001 0.000 0.268 233 T C 1.512 176.114 174.700 -0.163 0.000 1.044 233 T CA 1.463 63.460 62.100 -0.172 0.000 1.139 233 T CB -0.527 68.243 68.868 -0.163 0.000 0.867 233 T HN 0.671 nan 8.240 nan 0.000 0.454 234 Q N 0.223 119.907 119.800 -0.192 0.000 2.364 234 Q HA -0.002 4.338 4.340 0.001 0.000 0.207 234 Q C 2.223 178.086 176.000 -0.228 0.000 0.970 234 Q CA 0.846 56.512 55.803 -0.228 0.000 0.888 234 Q CB -0.154 28.405 28.738 -0.298 0.000 0.951 234 Q HN 0.451 nan 8.270 nan 0.000 0.469 235 Q N -0.663 119.025 119.800 -0.187 0.000 2.389 235 Q HA 0.062 4.403 4.340 0.001 0.000 0.204 235 Q C -0.433 175.662 176.000 0.158 0.000 0.944 235 Q CA 0.780 56.578 55.803 -0.007 0.000 0.908 235 Q CB 0.464 29.264 28.738 0.102 0.000 1.002 235 Q HN 0.358 nan 8.270 nan 0.000 0.493 236 H N -2.313 116.666 119.070 -0.152 0.000 2.951 236 H HA 0.174 4.731 4.556 0.001 0.000 0.292 236 H C -1.554 173.517 175.328 -0.427 0.000 1.412 236 H CA -0.900 54.923 56.048 -0.374 0.000 1.206 236 H CB 0.640 29.959 29.762 -0.738 0.000 1.862 236 H HN -0.108 nan 8.280 nan 0.000 0.502 237 K N 1.579 121.542 120.400 -0.729 0.000 2.382 237 K HA 0.327 4.648 4.320 0.001 0.000 0.286 237 K C 0.566 177.008 176.600 -0.263 0.000 1.062 237 K CA 1.086 57.110 56.287 -0.440 0.000 1.000 237 K CB -0.352 31.851 32.500 -0.495 0.000 0.954 237 K HN 0.926 nan 8.250 nan 0.000 0.470 238 G N 2.785 111.455 108.800 -0.217 0.000 2.137 238 G HA2 -0.269 3.692 3.960 0.001 0.000 0.237 238 G HA3 -0.269 3.692 3.960 0.001 0.000 0.237 238 G C -0.251 174.563 174.900 -0.144 0.000 1.002 238 G CA 0.337 45.344 45.100 -0.155 0.000 0.702 238 G HN 0.822 nan 8.290 nan 0.000 0.515 239 S N 0.441 116.026 115.700 -0.192 0.000 2.433 239 S HA 0.801 5.271 4.470 0.001 0.000 0.310 239 S C -0.005 174.477 174.600 -0.197 0.000 1.097 239 S CA -0.782 57.426 58.200 0.014 0.000 1.103 239 S CB 1.600 65.006 63.200 0.343 0.000 0.992 239 S HN 0.439 nan 8.310 nan 0.000 0.469 240 H N 1.745 120.882 119.070 0.113 0.000 2.858 240 H HA 0.467 5.024 4.556 0.001 0.000 0.318 240 H C 0.065 175.411 175.328 0.030 0.000 1.419 240 H CA -0.975 55.090 56.048 0.028 0.000 1.373 240 H CB 0.660 30.417 29.762 -0.008 0.000 1.915 240 H HN 0.464 nan 8.280 nan 0.000 0.704 241 L N 1.198 122.466 121.223 0.076 0.000 2.506 241 L HA -0.057 4.283 4.340 0.001 0.000 0.281 241 L C 0.940 177.816 176.870 0.010 0.000 1.228 241 L CA 0.035 54.883 54.840 0.013 0.000 0.850 241 L CB 0.345 42.331 42.059 -0.122 0.000 1.110 241 L HN 0.223 nan 8.230 nan 0.000 0.496 242 V N 3.047 122.950 119.914 -0.018 0.000 2.928 242 V HA 0.057 4.178 4.120 0.001 0.000 0.307 242 V C 0.463 176.315 176.094 -0.403 0.000 1.105 242 V CA 0.377 62.586 62.300 -0.153 0.000 1.223 242 V CB 1.325 33.056 31.823 -0.154 0.000 0.930 242 V HN 0.909 nan 8.190 nan 0.000 0.499 243 S N 6.564 121.998 115.700 -0.442 0.000 2.526 243 S HA 0.761 5.232 4.470 0.001 0.000 0.293 243 S C -1.145 173.077 174.600 -0.630 0.000 1.092 243 S CA -0.702 57.194 58.200 -0.506 0.000 0.980 243 S CB 1.613 64.662 63.200 -0.252 0.000 1.048 243 S HN 0.494 nan 8.310 nan 0.000 0.483 244 F N 1.976 121.741 119.950 -0.307 0.000 2.458 244 F HA 0.496 5.024 4.527 0.002 0.000 0.336 244 F C 1.187 176.811 175.800 -0.293 0.000 1.114 244 F CA -0.864 57.028 58.000 -0.181 0.000 0.987 244 F CB 1.624 40.610 39.000 -0.024 0.000 1.130 244 F HN 0.747 nan 8.300 nan 0.000 0.458 245 H N 0.341 119.608 119.070 0.329 0.000 3.058 245 H HA 0.289 4.845 4.556 0.001 0.000 0.266 245 H C -0.024 175.426 175.328 0.204 0.000 1.135 245 H CA 0.266 56.449 56.048 0.225 0.000 1.174 245 H CB 0.972 30.819 29.762 0.140 0.000 1.581 245 H HN 0.518 nan 8.280 nan 0.000 0.553 246 S N -0.481 115.398 115.700 0.297 0.000 2.611 246 S HA 0.150 4.621 4.470 0.001 0.000 0.268 246 S C 0.984 175.662 174.600 0.130 0.000 1.156 246 S CA -0.081 58.238 58.200 0.199 0.000 0.817 246 S CB 1.529 64.845 63.200 0.194 0.000 1.122 246 S HN 0.070 nan 8.310 nan 0.000 0.466 247 S N 0.497 116.236 115.700 0.066 0.000 2.395 247 S HA -0.011 4.460 4.470 0.001 0.000 0.225 247 S C 1.295 175.874 174.600 -0.036 0.000 1.027 247 S CA 1.172 59.368 58.200 -0.006 0.000 0.965 247 S CB -0.882 62.308 63.200 -0.017 0.000 0.812 247 S HN 0.731 nan 8.310 nan 0.000 0.482 248 E N 1.811 122.019 120.200 0.014 0.000 2.097 248 E HA -0.143 4.207 4.350 0.001 0.000 0.196 248 E C 1.977 178.487 176.600 -0.150 0.000 1.000 248 E CA 1.511 57.910 56.400 -0.002 0.000 0.804 248 E CB -0.343 29.430 29.700 0.123 0.000 0.740 248 E HN 0.797 nan 8.360 nan 0.000 0.454 249 E N 0.048 120.186 120.200 -0.104 0.000 2.150 249 E HA -0.138 4.213 4.350 0.001 0.000 0.193 249 E C 1.692 178.201 176.600 -0.151 0.000 0.985 249 E CA 0.941 57.214 56.400 -0.212 0.000 0.814 249 E CB 0.247 30.056 29.700 0.183 0.000 0.752 249 E HN 0.122 nan 8.360 nan 0.000 0.466 250 V N 1.244 120.999 119.914 -0.265 0.000 2.488 250 V HA -0.177 3.944 4.120 0.001 0.000 0.246 250 V C 1.651 177.587 176.094 -0.263 0.000 1.046 250 V CA 1.704 63.682 62.300 -0.536 0.000 1.053 250 V CB -0.433 31.033 31.823 -0.596 0.000 0.679 250 V HN 0.188 nan 8.190 nan 0.000 0.458 251 D N -0.067 120.222 120.400 -0.185 0.000 2.144 251 D HA -0.176 4.464 4.640 0.001 0.000 0.199 251 D C 1.817 178.030 176.300 -0.146 0.000 0.984 251 D CA 1.315 55.229 54.000 -0.144 0.000 0.834 251 D CB -0.282 40.456 40.800 -0.104 0.000 0.955 251 D HN 0.473 nan 8.370 nan 0.000 0.465 252 F N 1.204 120.951 119.950 -0.338 0.000 2.060 252 F HA -0.222 4.305 4.527 0.001 0.000 0.295 252 F C 2.205 177.830 175.800 -0.291 0.000 1.120 252 F CA 1.184 58.961 58.000 -0.371 0.000 1.205 252 F CB -0.333 38.254 39.000 -0.688 0.000 0.986 252 F HN -0.203 nan 8.300 nan 0.000 0.470 253 V N 0.952 120.876 119.914 0.018 0.000 2.392 253 V HA -0.365 3.755 4.120 0.001 0.000 0.249 253 V C 2.562 178.594 176.094 -0.103 0.000 1.059 253 V CA 2.421 64.722 62.300 0.001 0.000 1.051 253 V CB -1.752 30.220 31.823 0.249 0.000 0.658 253 V HN 0.682 nan 8.190 nan 0.000 0.455 254 T N -0.498 113.989 114.554 -0.112 0.000 2.746 254 T HA -0.224 4.127 4.350 0.001 0.000 0.267 254 T C 2.020 176.636 174.700 -0.140 0.000 1.039 254 T CA 1.823 63.855 62.100 -0.113 0.000 1.142 254 T CB -0.774 68.016 68.868 -0.131 0.000 0.866 254 T HN 0.646 nan 8.240 nan 0.000 0.444 255 S N 1.333 116.905 115.700 -0.213 0.000 2.419 255 S HA -0.042 4.429 4.470 0.001 0.000 0.233 255 S C 2.041 176.496 174.600 -0.241 0.000 1.016 255 S CA 1.130 59.203 58.200 -0.212 0.000 0.974 255 S CB -0.392 62.647 63.200 -0.269 0.000 0.786 255 S HN 0.430 nan 8.310 nan 0.000 0.492 256 K N 1.544 121.735 120.400 -0.348 0.000 2.186 256 K HA 0.049 4.369 4.320 0.001 0.000 0.202 256 K C 2.304 178.777 176.600 -0.213 0.000 1.052 256 K CA 1.568 57.659 56.287 -0.327 0.000 0.965 256 K CB -0.695 31.548 32.500 -0.428 0.000 0.746 256 K HN 0.681 nan 8.250 nan 0.000 0.457 257 T N -1.746 112.712 114.554 -0.161 0.000 2.809 257 T HA -0.051 4.300 4.350 0.001 0.000 0.260 257 T C 1.856 176.470 174.700 -0.144 0.000 1.039 257 T CA 0.716 62.730 62.100 -0.143 0.000 1.141 257 T CB -0.815 68.000 68.868 -0.089 0.000 0.869 257 T HN 0.176 nan 8.240 nan 0.000 0.437 258 F N 3.738 123.543 119.950 -0.240 0.000 2.032 258 F HA -0.101 4.426 4.527 0.001 0.000 0.297 258 F C -0.812 174.841 175.800 -0.245 0.000 1.125 258 F CA 1.742 59.585 58.000 -0.262 0.000 1.202 258 F CB -1.100 37.743 39.000 -0.261 0.000 0.958 258 F HN 0.160 nan 8.300 nan 0.000 0.491 259 P HA -0.235 nan 4.420 nan 0.000 0.218 259 P C 1.386 178.440 177.300 -0.410 0.000 1.150 259 P CA 2.322 65.163 63.100 -0.431 0.000 0.841 259 P CB -0.184 31.375 31.700 -0.233 0.000 0.784 260 I N -2.978 117.383 120.570 -0.348 0.000 2.512 260 I HA -0.073 4.098 4.170 0.001 0.000 0.247 260 I C 1.646 177.550 176.117 -0.354 0.000 1.094 260 I CA 0.758 61.872 61.300 -0.310 0.000 1.427 260 I CB -0.622 37.217 38.000 -0.269 0.000 1.149 260 I HN -0.191 nan 8.210 nan 0.000 0.438 261 L N 0.283 121.267 121.223 -0.398 0.000 2.492 261 L HA 0.090 4.430 4.340 0.001 0.000 0.223 261 L C 1.174 177.833 176.870 -0.352 0.000 1.132 261 L CA 0.787 55.358 54.840 -0.449 0.000 0.850 261 L CB -1.038 40.685 42.059 -0.559 0.000 0.966 261 L HN 0.180 nan 8.230 nan 0.000 0.454 262 K N -1.035 119.096 120.400 -0.449 0.000 1.957 262 K HA -0.296 4.024 4.320 0.001 0.000 0.155 262 K C -0.063 176.409 176.600 -0.214 0.000 1.342 262 K CA 1.546 57.543 56.287 -0.483 0.000 0.382 262 K CB -1.696 30.628 32.500 -0.293 0.000 0.664 262 K HN 0.031 nan 8.250 nan 0.000 0.799 263 Y N 2.831 123.100 120.300 -0.053 0.000 2.535 263 Y HA 0.359 4.909 4.550 0.001 0.000 0.349 263 Y C 0.708 176.486 175.900 -0.204 0.000 0.992 263 Y CA 0.314 58.365 58.100 -0.081 0.000 1.248 263 Y CB 0.710 39.132 38.460 -0.063 0.000 1.124 263 Y HN 0.254 nan 8.280 nan 0.000 0.520 264 D N 1.234 121.505 120.400 -0.215 0.000 2.792 264 D HA 0.321 4.962 4.640 0.001 0.000 0.335 264 D C -1.572 174.368 176.300 -0.600 0.000 1.353 264 D CA -0.448 53.345 54.000 -0.345 0.000 0.839 264 D CB 1.523 42.319 40.800 -0.006 0.000 1.396 264 D HN 0.130 nan 8.370 nan 0.000 0.479 265 F N 0.263 120.119 119.950 -0.157 0.000 2.556 265 F HA 0.633 5.160 4.527 0.001 0.000 0.327 265 F C 0.081 175.787 175.800 -0.157 0.000 1.059 265 F CA -0.879 56.978 58.000 -0.239 0.000 0.953 265 F CB 1.880 40.553 39.000 -0.546 0.000 1.227 265 F HN -0.063 nan 8.300 nan 0.000 0.478 266 V N 1.920 121.908 119.914 0.123 0.000 2.638 266 V HA 0.385 4.506 4.120 0.001 0.000 0.306 266 V C -1.276 174.936 176.094 0.197 0.000 1.052 266 V CA -1.101 61.289 62.300 0.151 0.000 0.885 266 V CB 1.385 33.309 31.823 0.168 0.000 0.999 266 V HN 0.753 nan 8.190 nan 0.000 0.424 267 W N 5.901 127.360 121.300 0.265 0.000 2.231 267 W HA 0.298 4.959 4.660 0.002 0.000 0.341 267 W C 0.102 176.693 176.519 0.121 0.000 1.298 267 W CA -0.301 57.177 57.345 0.222 0.000 1.266 267 W CB 0.483 30.026 29.460 0.139 0.000 1.172 267 W HN 0.320 nan 8.180 nan 0.000 0.568 268 I N 2.043 122.928 120.570 0.525 0.000 2.740 268 I HA 0.190 4.361 4.170 0.001 0.000 0.303 268 I C 1.093 177.364 176.117 0.256 0.000 1.044 268 I CA -1.044 60.363 61.300 0.177 0.000 1.064 268 I CB 1.183 39.171 38.000 -0.021 0.000 1.249 268 I HN 0.614 nan 8.210 nan 0.000 0.433 269 G N 5.385 114.226 108.800 0.067 0.000 3.337 269 G HA2 0.236 4.197 3.960 0.001 0.000 0.226 269 G HA3 0.236 4.197 3.960 0.001 0.000 0.226 269 G C 0.070 175.118 174.900 0.246 0.000 1.295 269 G CA 0.132 45.339 45.100 0.179 0.000 1.427 269 G HN 0.371 nan 8.290 nan 0.000 0.535 270 L N 1.551 122.909 121.223 0.225 0.000 2.372 270 L HA 0.419 4.759 4.340 0.001 0.000 0.273 270 L C -0.141 176.495 176.870 -0.389 0.000 0.989 270 L CA -0.604 54.208 54.840 -0.047 0.000 0.841 270 L CB 2.034 44.051 42.059 -0.070 0.000 1.225 270 L HN 0.205 nan 8.230 nan 0.000 0.414 271 S N 1.423 116.695 115.700 -0.713 0.000 2.607 271 S HA 0.448 4.918 4.470 0.001 0.000 0.303 271 S C 0.129 174.303 174.600 -0.710 0.000 1.086 271 S CA -0.889 56.593 58.200 -1.197 0.000 0.995 271 S CB 1.820 63.778 63.200 -2.071 0.000 1.084 271 S HN 0.656 nan 8.310 nan 0.000 0.507 272 N N 0.612 118.931 118.700 -0.635 0.000 2.666 272 N HA -0.131 4.609 4.740 0.001 0.000 0.274 272 N C 0.981 176.218 175.510 -0.454 0.000 1.043 272 N CA 0.776 53.554 53.050 -0.454 0.000 0.782 272 N CB -0.717 37.560 38.487 -0.350 0.000 0.912 272 N HN 0.888 nan 8.380 nan 0.000 0.556 273 V N -3.787 115.745 119.914 -0.636 0.000 3.041 273 V HA -0.050 4.071 4.120 0.001 0.000 0.260 273 V C 1.550 177.238 176.094 -0.676 0.000 1.105 273 V CA 1.023 62.879 62.300 -0.741 0.000 1.125 273 V CB -0.524 30.702 31.823 -0.996 0.000 0.730 273 V HN 0.494 nan 8.190 nan 0.000 0.479 274 W N -0.176 121.024 121.300 -0.168 0.000 3.211 274 W HA 0.339 4.999 4.660 0.001 0.000 0.292 274 W C 2.193 178.557 176.519 -0.258 0.000 1.268 274 W CA -0.332 56.895 57.345 -0.195 0.000 1.702 274 W CB -0.326 29.009 29.460 -0.209 0.000 1.092 274 W HN 0.125 nan 8.180 nan 0.000 0.643 275 N N 1.606 120.233 118.700 -0.121 0.000 2.047 275 N HA -0.172 4.569 4.740 0.001 0.000 0.193 275 N C 1.242 176.676 175.510 -0.128 0.000 1.055 275 N CA 1.494 54.436 53.050 -0.180 0.000 0.847 275 N CB -0.340 38.039 38.487 -0.179 0.000 1.038 275 N HN 0.270 nan 8.380 nan 0.000 0.427 276 E N 0.539 120.681 120.200 -0.098 0.000 2.393 276 E HA -0.105 4.246 4.350 0.001 0.000 0.201 276 E C 0.485 177.064 176.600 -0.034 0.000 1.025 276 E CA 0.062 56.425 56.400 -0.060 0.000 0.856 276 E CB -0.114 29.552 29.700 -0.057 0.000 0.771 276 E HN 0.353 nan 8.360 nan 0.000 0.526 277 C N 1.264 120.549 119.300 -0.026 0.000 2.665 277 C HA -0.000 4.460 4.460 0.001 0.000 0.416 277 C C 1.016 175.997 174.990 -0.015 0.000 1.305 277 C CA -0.107 58.913 59.018 0.004 0.000 1.903 277 C CB 0.054 27.819 27.740 0.041 0.000 2.704 277 C HN 0.205 nan 8.230 nan 0.000 0.629 278 T N 3.603 118.156 114.554 -0.001 0.000 2.891 278 T HA 0.223 4.573 4.350 0.001 0.000 0.315 278 T C -0.161 174.532 174.700 -0.012 0.000 1.054 278 T CA -0.346 61.756 62.100 0.002 0.000 0.958 278 T CB -0.033 68.841 68.868 0.011 0.000 1.008 278 T HN 0.505 nan 8.240 nan 0.000 0.521 279 K N 2.712 123.103 120.400 -0.015 0.000 2.218 279 K HA 0.502 4.823 4.320 0.001 0.000 0.276 279 K C 0.305 176.859 176.600 -0.076 0.000 1.022 279 K CA -0.500 55.756 56.287 -0.052 0.000 0.946 279 K CB 0.955 33.462 32.500 0.011 0.000 1.000 279 K HN 0.643 nan 8.250 nan 0.000 0.468 280 E N 2.006 122.118 120.200 -0.147 0.000 2.354 280 E HA 0.197 4.547 4.350 0.001 0.000 0.283 280 E C -1.336 175.194 176.600 -0.115 0.000 0.938 280 E CA -0.759 55.583 56.400 -0.096 0.000 0.777 280 E CB 0.726 30.427 29.700 0.001 0.000 1.222 280 E HN 0.453 nan 8.360 nan 0.000 0.423 281 W N 2.562 123.887 121.300 0.041 0.000 2.251 281 W HA 0.164 4.824 4.660 0.000 0.000 0.329 281 W C 1.738 178.271 176.519 0.023 0.000 1.234 281 W CA -0.000 57.363 57.345 0.031 0.000 1.228 281 W CB 1.363 30.840 29.460 0.027 0.000 1.135 281 W HN 0.656 nan 8.180 nan 0.000 0.576 282 S N -0.260 115.605 115.700 0.275 0.000 2.507 282 S HA -0.210 4.261 4.470 0.001 0.000 0.235 282 S C 0.817 175.495 174.600 0.130 0.000 0.988 282 S CA 1.227 59.521 58.200 0.156 0.000 0.944 282 S CB -0.341 62.929 63.200 0.118 0.000 0.762 282 S HN 0.619 nan 8.310 nan 0.000 0.526 283 D N 0.045 120.534 120.400 0.148 0.000 2.427 283 D HA 0.321 4.962 4.640 0.001 0.000 0.224 283 D C 1.329 177.672 176.300 0.071 0.000 1.157 283 D CA 0.212 54.257 54.000 0.075 0.000 0.828 283 D CB -0.502 40.312 40.800 0.023 0.000 0.974 283 D HN 0.405 nan 8.370 nan 0.000 0.498 284 G N 0.233 109.101 108.800 0.114 0.000 2.302 284 G HA2 -0.342 3.619 3.960 0.001 0.000 0.263 284 G HA3 -0.342 3.619 3.960 0.001 0.000 0.263 284 G C 0.641 175.609 174.900 0.113 0.000 0.995 284 G CA 0.641 45.802 45.100 0.102 0.000 0.622 284 G HN 0.493 nan 8.290 nan 0.000 0.538 285 T N 2.202 116.810 114.554 0.089 0.000 2.923 285 T HA 0.350 4.701 4.350 0.001 0.000 0.304 285 T C 0.852 175.663 174.700 0.185 0.000 1.044 285 T CA 0.952 63.074 62.100 0.036 0.000 1.141 285 T CB 0.610 69.359 68.868 -0.200 0.000 1.023 285 T HN 0.844 nan 8.240 nan 0.000 0.533 286 K N 2.493 122.972 120.400 0.132 0.000 2.379 286 K HA 0.286 4.607 4.320 0.001 0.000 0.284 286 K C -0.070 176.684 176.600 0.258 0.000 1.044 286 K CA -0.905 55.486 56.287 0.173 0.000 0.974 286 K CB 0.366 32.927 32.500 0.102 0.000 0.962 286 K HN 0.328 nan 8.250 nan 0.000 0.474 287 L N 4.463 125.883 121.223 0.327 0.000 2.617 287 L HA -0.022 4.319 4.340 0.001 0.000 0.282 287 L C 0.452 177.456 176.870 0.223 0.000 1.174 287 L CA 0.775 55.842 54.840 0.378 0.000 1.016 287 L CB -0.557 41.625 42.059 0.206 0.000 1.337 287 L HN 0.910 nan 8.230 nan 0.000 0.460 288 D N 2.857 123.383 120.400 0.210 0.000 2.394 288 D HA -0.100 4.541 4.640 0.001 0.000 0.237 288 D C -0.026 176.357 176.300 0.138 0.000 1.028 288 D CA 0.227 54.312 54.000 0.141 0.000 0.937 288 D CB 0.106 40.972 40.800 0.111 0.000 1.072 288 D HN 0.451 nan 8.370 nan 0.000 0.457 289 Y N 1.862 122.171 120.300 0.015 0.000 2.304 289 Y HA 0.287 4.837 4.550 0.001 0.000 0.327 289 Y C -0.502 175.339 175.900 -0.098 0.000 1.209 289 Y CA -0.278 57.797 58.100 -0.041 0.000 1.299 289 Y CB 0.630 39.064 38.460 -0.044 0.000 1.249 289 Y HN -0.118 nan 8.280 nan 0.000 0.519 290 K N 3.787 123.596 120.400 -0.985 0.000 2.525 290 K HA 0.811 5.132 4.320 0.001 0.000 0.254 290 K C -1.932 173.866 176.600 -1.336 0.000 0.934 290 K CA -0.911 54.644 56.287 -1.219 0.000 0.802 290 K CB 1.792 33.540 32.500 -1.254 0.000 1.295 290 K HN 0.651 nan 8.250 nan 0.000 0.433 291 A N 3.236 125.399 122.820 -1.095 0.000 3.248 291 A HA 0.298 4.619 4.320 0.001 0.000 0.315 291 A C -1.014 176.396 177.584 -0.290 0.000 0.974 291 A CA -0.938 50.745 52.037 -0.590 0.000 0.939 291 A CB -0.436 18.372 19.000 -0.319 0.000 1.061 291 A HN 0.731 nan 8.150 nan 0.000 0.481 292 W N 0.609 121.841 121.300 -0.114 0.000 2.253 292 W HA 0.050 4.710 4.660 -0.000 0.000 0.348 292 W C 1.451 177.944 176.519 -0.044 0.000 1.267 292 W CA 0.208 57.510 57.345 -0.072 0.000 1.298 292 W CB 0.487 29.909 29.460 -0.062 0.000 1.181 292 W HN 0.644 nan 8.180 nan 0.000 0.585 293 S N 0.810 116.664 115.700 0.256 0.000 2.453 293 S HA 0.140 4.610 4.470 0.001 0.000 0.231 293 S C 1.645 176.307 174.600 0.103 0.000 1.005 293 S CA 0.557 58.836 58.200 0.132 0.000 0.949 293 S CB -0.174 63.084 63.200 0.096 0.000 0.774 293 S HN 1.158 nan 8.310 nan 0.000 0.510 294 G N 1.361 110.230 108.800 0.116 0.000 2.956 294 G HA2 -0.131 3.829 3.960 0.001 0.000 0.210 294 G HA3 -0.131 3.829 3.960 0.001 0.000 0.210 294 G C 0.497 175.414 174.900 0.029 0.000 1.316 294 G CA -0.162 44.979 45.100 0.069 0.000 0.819 294 G HN 1.133 nan 8.290 nan 0.000 0.544 295 G N 0.742 109.559 108.800 0.029 0.000 2.391 295 G HA2 0.449 4.409 3.960 0.001 0.000 0.234 295 G HA3 0.449 4.409 3.960 0.001 0.000 0.234 295 G C 0.196 175.096 174.900 0.000 0.000 1.284 295 G CA 1.590 46.699 45.100 0.014 0.000 0.873 295 G HN 1.401 nan 8.290 nan 0.000 0.549 296 S N 0.410 116.094 115.700 -0.027 0.000 2.532 296 S HA 0.520 4.991 4.470 0.001 0.000 0.301 296 S C -1.169 173.391 174.600 -0.066 0.000 1.083 296 S CA -0.838 57.321 58.200 -0.068 0.000 1.025 296 S CB 1.695 64.809 63.200 -0.143 0.000 1.056 296 S HN 0.490 nan 8.310 nan 0.000 0.494 297 D N 1.534 121.877 120.400 -0.094 0.000 2.256 297 D HA 0.554 5.195 4.640 0.001 0.000 0.246 297 D C -1.042 175.080 176.300 -0.297 0.000 1.042 297 D CA -0.015 53.928 54.000 -0.094 0.000 0.841 297 D CB 1.389 42.231 40.800 0.069 0.000 1.223 297 D HN 0.506 nan 8.370 nan 0.000 0.470 298 c N 2.720 121.199 118.600 -0.201 0.000 2.634 298 c HA 0.507 5.077 4.570 0.001 0.000 0.313 298 c C -0.170 173.989 174.090 0.115 0.000 1.198 298 c CA -0.907 55.226 56.329 -0.326 0.000 1.605 298 c CB 0.963 43.002 42.510 -0.785 0.000 2.196 298 c HN 0.453 nan 8.230 nan 0.000 0.486 299 I N 2.761 123.393 120.570 0.103 0.000 2.474 299 I HA 0.430 4.601 4.170 0.001 0.000 0.287 299 I C 0.261 176.679 176.117 0.502 0.000 1.048 299 I CA 0.247 61.709 61.300 0.268 0.000 1.383 299 I CB 0.784 38.888 38.000 0.173 0.000 1.412 299 I HN 0.361 nan 8.210 nan 0.000 0.531 300 V N 5.311 125.470 119.914 0.409 0.000 2.823 300 V HA 0.578 4.699 4.120 0.001 0.000 0.312 300 V C -0.366 175.900 176.094 0.286 0.000 1.072 300 V CA -0.321 62.176 62.300 0.329 0.000 0.937 300 V CB 2.389 34.260 31.823 0.079 0.000 1.013 300 V HN 0.886 nan 8.190 nan 0.000 0.430 301 S N 4.899 120.756 115.700 0.262 0.000 2.503 301 S HA 0.597 5.068 4.470 0.001 0.000 0.301 301 S C -0.432 174.339 174.600 0.284 0.000 1.087 301 S CA -0.778 57.596 58.200 0.290 0.000 1.042 301 S CB 1.172 64.496 63.200 0.208 0.000 1.043 301 S HN 0.758 nan 8.310 nan 0.000 0.489 302 K N 1.553 122.117 120.400 0.273 0.000 2.219 302 K HA 0.170 4.491 4.320 0.001 0.000 0.258 302 K C 1.347 177.949 176.600 0.004 0.000 1.008 302 K CA 0.108 56.457 56.287 0.104 0.000 0.928 302 K CB 0.432 32.971 32.500 0.065 0.000 0.983 302 K HN 0.837 nan 8.250 nan 0.000 0.484 303 T N -3.247 111.248 114.554 -0.097 0.000 3.009 303 T HA -0.119 4.231 4.350 0.001 0.000 0.258 303 T C 1.965 176.610 174.700 -0.092 0.000 1.063 303 T CA 1.222 63.280 62.100 -0.070 0.000 1.139 303 T CB -0.276 68.540 68.868 -0.086 0.000 0.890 303 T HN 0.718 nan 8.240 nan 0.000 0.471 304 T N -0.380 114.062 114.554 -0.185 0.000 2.735 304 T HA 0.101 4.451 4.350 0.001 0.000 0.256 304 T C 0.712 175.223 174.700 -0.314 0.000 1.042 304 T CA 0.688 62.541 62.100 -0.411 0.000 1.147 304 T CB -0.544 68.048 68.868 -0.459 0.000 0.865 304 T HN 0.407 nan 8.240 nan 0.000 0.421 305 D N 0.796 121.091 120.400 -0.175 0.000 2.494 305 D HA 0.436 5.076 4.640 0.001 0.000 0.259 305 D C -0.634 175.626 176.300 -0.067 0.000 1.109 305 D CA -0.847 53.080 54.000 -0.122 0.000 1.040 305 D CB 1.046 41.800 40.800 -0.078 0.000 1.175 305 D HN 0.292 nan 8.370 nan 0.000 0.584 306 N N 0.573 119.237 118.700 -0.060 0.000 2.920 306 N HA 0.137 4.878 4.740 0.001 0.000 0.310 306 N C -1.113 174.410 175.510 0.023 0.000 1.384 306 N CA -0.333 52.693 53.050 -0.039 0.000 1.083 306 N CB 0.326 38.757 38.487 -0.093 0.000 1.389 306 N HN 0.244 nan 8.380 nan 0.000 0.521 307 Q N -0.172 119.690 119.800 0.104 0.000 2.372 307 Q HA 0.406 4.747 4.340 0.001 0.000 0.273 307 Q C -1.479 174.728 176.000 0.344 0.000 1.078 307 Q CA -1.010 54.847 55.803 0.090 0.000 0.806 307 Q CB 1.524 30.269 28.738 0.013 0.000 1.332 307 Q HN 0.105 nan 8.270 nan 0.000 0.435 308 W N 3.043 124.388 121.300 0.075 0.000 2.512 308 W HA 0.642 5.302 4.660 0.001 0.000 0.335 308 W C -0.524 176.065 176.519 0.117 0.000 1.088 308 W CA -1.125 56.295 57.345 0.124 0.000 1.236 308 W CB 0.232 29.777 29.460 0.141 0.000 1.307 308 W HN 0.543 nan 8.180 nan 0.000 0.567 309 L N 2.117 123.549 121.223 0.349 0.000 2.303 309 L HA 0.651 4.992 4.340 0.001 0.000 0.266 309 L C 0.383 177.384 176.870 0.219 0.000 1.011 309 L CA -1.154 53.812 54.840 0.210 0.000 0.818 309 L CB 1.800 43.906 42.059 0.079 0.000 1.326 309 L HN 0.418 nan 8.230 nan 0.000 0.435 310 S N 1.710 117.526 115.700 0.194 0.000 2.449 310 S HA 0.865 5.336 4.470 0.001 0.000 0.310 310 S C -0.636 174.073 174.600 0.182 0.000 1.096 310 S CA -0.718 57.608 58.200 0.209 0.000 1.095 310 S CB 1.432 64.797 63.200 0.275 0.000 1.007 310 S HN 0.660 nan 8.310 nan 0.000 0.474 311 M N 0.206 119.927 119.600 0.202 0.000 2.520 311 M HA 0.516 4.996 4.480 0.001 0.000 0.280 311 M C -1.451 174.971 176.300 0.202 0.000 1.232 311 M CA -0.780 54.619 55.300 0.166 0.000 0.892 311 M CB 1.318 33.979 32.600 0.101 0.000 1.728 311 M HN 0.469 nan 8.290 nan 0.000 0.475 312 D N 1.476 121.946 120.400 0.118 0.000 2.982 312 D HA -0.038 4.602 4.640 0.001 0.000 0.222 312 D C 0.788 177.159 176.300 0.118 0.000 1.124 312 D CA 0.365 54.412 54.000 0.078 0.000 0.810 312 D CB 0.746 41.569 40.800 0.040 0.000 1.152 312 D HN 0.717 nan 8.370 nan 0.000 0.538 313 c N 2.434 121.039 118.600 0.008 0.000 2.409 313 c HA -0.114 4.457 4.570 0.001 0.000 0.284 313 c C 1.873 175.963 174.090 0.000 0.000 1.354 313 c CA 0.981 57.241 56.329 -0.116 0.000 1.787 313 c CB -1.396 40.940 42.510 -0.290 0.000 1.900 313 c HN 0.695 nan 8.230 nan 0.000 0.520 314 S N 0.723 116.432 115.700 0.015 0.000 2.699 314 S HA 0.275 4.745 4.470 0.001 0.000 0.251 314 S C 0.143 174.754 174.600 0.018 0.000 1.179 314 S CA -0.232 57.980 58.200 0.021 0.000 1.200 314 S CB -0.547 62.656 63.200 0.005 0.000 0.848 314 S HN 0.655 nan 8.310 nan 0.000 0.472 315 S N 0.115 115.825 115.700 0.017 0.000 2.502 315 S HA 0.616 5.087 4.470 0.001 0.000 0.304 315 S C -0.916 173.572 174.600 -0.187 0.000 1.097 315 S CA -1.102 57.007 58.200 -0.152 0.000 1.045 315 S CB 1.035 63.997 63.200 -0.396 0.000 1.019 315 S HN 0.130 nan 8.310 nan 0.000 0.481 316 K N 2.979 123.332 120.400 -0.077 0.000 2.336 316 K HA 0.371 4.692 4.320 0.001 0.000 0.290 316 K C -0.912 175.748 176.600 0.101 0.000 1.067 316 K CA 0.255 56.549 56.287 0.012 0.000 0.962 316 K CB -0.329 32.176 32.500 0.009 0.000 1.008 316 K HN 0.528 nan 8.250 nan 0.000 0.467 317 Y N 1.036 121.234 120.300 -0.170 0.000 2.773 317 Y HA 0.373 4.924 4.550 0.001 0.000 0.323 317 Y C 0.178 175.843 175.900 -0.393 0.000 1.183 317 Y CA -2.040 55.783 58.100 -0.461 0.000 1.144 317 Y CB 0.353 38.245 38.460 -0.947 0.000 1.340 317 Y HN 0.337 nan 8.280 nan 0.000 0.531 318 Y N -0.525 119.797 120.300 0.037 0.000 2.295 318 Y HA 0.496 5.047 4.550 0.001 0.000 0.331 318 Y C 0.083 176.049 175.900 0.111 0.000 1.311 318 Y CA -0.512 57.614 58.100 0.044 0.000 1.430 318 Y CB 0.562 39.022 38.460 0.001 0.000 1.339 318 Y HN 0.029 nan 8.280 nan 0.000 0.552 319 V N 1.271 121.369 119.914 0.306 0.000 2.769 319 V HA 0.617 4.738 4.120 0.001 0.000 0.312 319 V C -0.988 175.281 176.094 0.291 0.000 1.061 319 V CA -0.982 61.470 62.300 0.255 0.000 0.931 319 V CB 1.917 33.801 31.823 0.102 0.000 1.010 319 V HN 0.418 nan 8.190 nan 0.000 0.433 320 V N 2.415 122.492 119.914 0.272 0.000 2.509 320 V HA 0.285 4.406 4.120 0.001 0.000 0.289 320 V C -0.248 176.012 176.094 0.277 0.000 1.026 320 V CA -0.393 62.057 62.300 0.250 0.000 0.872 320 V CB 1.520 33.453 31.823 0.183 0.000 1.017 320 V HN 1.072 nan 8.190 nan 0.000 0.436 321 c N 4.116 122.951 118.600 0.393 0.000 2.422 321 c HA 0.790 5.361 4.570 0.001 0.000 0.364 321 c C 0.237 174.569 174.090 0.403 0.000 1.251 321 c CA -0.542 56.043 56.329 0.426 0.000 2.441 321 c CB 0.913 43.811 42.510 0.647 0.000 2.393 321 c HN 0.926 nan 8.230 nan 0.000 0.606 322 K N 0.972 121.585 120.400 0.354 0.000 2.572 322 K HA 0.622 4.943 4.320 0.001 0.000 0.263 322 K C -1.707 174.973 176.600 0.135 0.000 0.932 322 K CA -0.366 55.970 56.287 0.083 0.000 0.838 322 K CB 1.619 34.025 32.500 -0.156 0.000 1.366 322 K HN 0.822 nan 8.250 nan 0.000 0.425 323 F N -0.404 119.495 119.950 -0.084 0.000 2.668 323 F HA 0.362 4.890 4.527 0.001 0.000 0.309 323 F C -1.130 174.549 175.800 -0.201 0.000 1.117 323 F CA -1.129 56.795 58.000 -0.128 0.000 0.951 323 F CB 1.430 40.275 39.000 -0.258 0.000 1.323 323 F HN 0.480 nan 8.300 nan 0.000 0.451 324 Q N 2.364 122.202 119.800 0.063 0.000 2.304 324 Q HA 0.583 4.924 4.340 0.001 0.000 0.260 324 Q C 0.140 176.073 176.000 -0.112 0.000 0.965 324 Q CA -0.252 55.357 55.803 -0.323 0.000 0.898 324 Q CB 1.491 30.040 28.738 -0.315 0.000 1.196 324 Q HN 0.998 nan 8.270 nan 0.000 0.402 325 A N 0.000 122.658 122.820 -0.270 0.000 2.254 325 A HA 0.000 4.321 4.320 0.001 0.000 0.244 325 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 325 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486