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 2fnw_1_B DATA FIRST_RESID 201 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYHF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.556 177.584 -0.047 0.000 1.274 201 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 201 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 202 Q N 0.566 120.339 119.800 -0.044 0.000 1.554 202 Q HA -0.195 4.150 4.340 0.008 0.000 0.499 202 Q C 1.168 177.172 176.000 0.006 0.000 1.014 202 Q CA 3.127 58.919 55.803 -0.019 0.000 0.872 202 Q CB -0.303 28.416 28.738 -0.032 0.000 0.949 202 Q HN 0.905 nan 8.270 nan 0.000 0.377 203 c N 1.078 119.646 118.600 -0.053 0.000 2.365 203 c HA 0.545 5.120 4.570 0.008 0.000 0.386 203 c C -0.064 173.717 174.090 -0.515 0.000 1.357 203 c CA 0.086 56.394 56.329 -0.035 0.000 1.747 203 c CB -2.109 40.390 42.510 -0.018 0.000 2.487 203 c HN 0.468 nan 8.230 nan 0.000 0.585 204 S N -0.920 114.454 115.700 -0.543 0.000 2.638 204 S HA 0.816 5.291 4.470 0.008 0.000 0.274 204 S C -1.286 172.981 174.600 -0.556 0.000 1.157 204 S CA -0.653 57.013 58.200 -0.889 0.000 0.826 204 S CB 1.874 64.772 63.200 -0.503 0.000 1.139 204 S HN 0.237 nan 8.310 nan 0.000 0.474 205 V N 0.613 120.213 119.914 -0.524 0.000 3.012 205 V HA 0.566 4.691 4.120 0.008 0.000 0.307 205 V C -2.046 173.882 176.094 -0.278 0.000 1.166 205 V CA -0.636 61.526 62.300 -0.230 0.000 0.974 205 V CB 2.188 33.992 31.823 -0.031 0.000 1.040 205 V HN 1.055 nan 8.190 nan 0.000 0.428 206 D N 5.695 125.981 120.400 -0.192 0.000 2.193 206 D HA 0.568 5.213 4.640 0.008 0.000 0.244 206 D C -0.626 175.569 176.300 -0.175 0.000 1.064 206 D CA -0.010 53.882 54.000 -0.180 0.000 0.845 206 D CB 1.874 42.605 40.800 -0.114 0.000 1.148 206 D HN 0.357 nan 8.370 nan 0.000 0.464 207 I N 1.525 121.974 120.570 -0.201 0.000 2.582 207 I HA 0.243 4.417 4.170 0.008 0.000 0.292 207 I C -0.231 175.863 176.117 -0.038 0.000 1.066 207 I CA -0.727 60.466 61.300 -0.179 0.000 1.053 207 I CB 1.909 39.661 38.000 -0.414 0.000 1.241 207 I HN 0.169 nan 8.210 nan 0.000 0.421 208 Q N 2.886 122.723 119.800 0.062 0.000 2.365 208 Q HA 0.728 5.073 4.340 0.008 0.000 0.269 208 Q C -0.023 176.087 176.000 0.182 0.000 1.061 208 Q CA -0.647 55.221 55.803 0.108 0.000 0.816 208 Q CB 2.790 31.569 28.738 0.069 0.000 1.325 208 Q HN 0.841 nan 8.270 nan 0.000 0.446 209 G N 1.572 110.406 108.800 0.058 0.000 2.478 209 G HA2 0.507 4.472 3.960 0.008 0.000 0.317 209 G HA3 0.507 4.472 3.960 0.008 0.000 0.317 209 G C -0.842 173.857 174.900 -0.335 0.000 1.259 209 G CA -0.490 44.407 45.100 -0.338 0.000 0.933 209 G HN 0.631 nan 8.290 nan 0.000 0.478 210 N N 0.385 118.920 118.700 -0.274 0.000 2.813 210 N HA 0.318 5.063 4.740 0.008 0.000 0.320 210 N C 0.013 175.571 175.510 0.080 0.000 1.315 210 N CA -0.976 52.047 53.050 -0.046 0.000 0.871 210 N CB 0.850 39.332 38.487 -0.008 0.000 1.241 210 N HN 0.127 nan 8.380 nan 0.000 0.602 211 D N -1.345 119.136 120.400 0.135 0.000 2.363 211 D HA 0.011 4.656 4.640 0.008 0.000 0.226 211 D C 0.179 176.492 176.300 0.021 0.000 1.020 211 D CA 0.762 54.834 54.000 0.119 0.000 0.892 211 D CB -0.017 40.846 40.800 0.106 0.000 0.900 211 D HN 0.444 nan 8.370 nan 0.000 0.531 212 Q N -0.627 119.163 119.800 -0.017 0.000 2.198 212 Q HA 0.325 4.669 4.340 0.008 0.000 0.209 212 Q C 0.584 176.513 176.000 -0.118 0.000 0.848 212 Q CA -0.208 55.562 55.803 -0.054 0.000 0.974 212 Q CB 0.328 29.045 28.738 -0.035 0.000 1.115 212 Q HN 0.074 nan 8.270 nan 0.000 0.494 213 M N 0.214 119.709 119.600 -0.175 0.000 2.732 213 M HA -0.304 4.181 4.480 0.008 0.000 0.207 213 M C -1.386 174.714 176.300 -0.334 0.000 0.513 213 M CA 0.633 55.736 55.300 -0.330 0.000 0.652 213 M CB -0.675 31.695 32.600 -0.383 0.000 2.410 213 M HN 0.246 nan 8.290 nan 0.000 0.660 214 Q N -0.261 119.359 119.800 -0.299 0.000 2.342 214 Q HA 0.661 5.006 4.340 0.008 0.000 0.267 214 Q C -0.754 175.086 176.000 -0.268 0.000 1.038 214 Q CA -0.760 54.909 55.803 -0.224 0.000 0.832 214 Q CB 1.525 30.218 28.738 -0.075 0.000 1.323 214 Q HN 0.216 nan 8.270 nan 0.000 0.448 215 F N 1.822 121.744 119.950 -0.046 0.000 2.380 215 F HA 0.099 4.632 4.527 0.010 0.000 0.325 215 F C 1.634 177.456 175.800 0.037 0.000 1.136 215 F CA -0.766 57.246 58.000 0.020 0.000 1.171 215 F CB 0.576 39.698 39.000 0.204 0.000 1.230 215 F HN 0.620 nan 8.300 nan 0.000 0.554 216 N N -0.721 118.140 118.700 0.268 0.000 2.494 216 N HA -0.068 4.677 4.740 0.008 0.000 0.182 216 N C 0.276 175.875 175.510 0.149 0.000 1.076 216 N CA 0.577 53.714 53.050 0.146 0.000 0.908 216 N CB 0.044 38.584 38.487 0.088 0.000 0.967 216 N HN 0.529 nan 8.380 nan 0.000 0.449 217 T N -0.389 114.291 114.554 0.210 0.000 2.868 217 T HA 0.350 4.705 4.350 0.008 0.000 0.306 217 T C -0.637 174.267 174.700 0.340 0.000 1.224 217 T CA -0.763 61.460 62.100 0.204 0.000 1.012 217 T CB 1.223 70.176 68.868 0.141 0.000 1.221 217 T HN 0.340 nan 8.240 nan 0.000 0.499 218 N N 1.266 120.135 118.700 0.282 0.000 2.187 218 N HA 0.517 5.262 4.740 0.008 0.000 0.212 218 N C -0.292 175.398 175.510 0.299 0.000 1.152 218 N CA -0.485 52.743 53.050 0.296 0.000 0.872 218 N CB 0.903 39.478 38.487 0.148 0.000 1.025 218 N HN 0.603 nan 8.380 nan 0.000 0.514 219 A N 0.750 123.759 122.820 0.316 0.000 2.408 219 A HA 0.637 4.962 4.320 0.008 0.000 0.295 219 A C -1.269 176.457 177.584 0.238 0.000 1.040 219 A CA -0.611 51.587 52.037 0.269 0.000 0.707 219 A CB 1.018 20.103 19.000 0.142 0.000 1.235 219 A HN 0.263 nan 8.150 nan 0.000 0.418 220 I N 1.721 122.443 120.570 0.253 0.000 2.433 220 I HA 0.388 4.562 4.170 0.008 0.000 0.292 220 I C -0.135 176.007 176.117 0.041 0.000 1.001 220 I CA -0.310 61.059 61.300 0.115 0.000 1.119 220 I CB 2.501 40.545 38.000 0.074 0.000 1.289 220 I HN 0.567 nan 8.210 nan 0.000 0.438 221 T N 5.621 120.175 114.554 0.001 0.000 2.767 221 T HA 0.391 4.746 4.350 0.008 0.000 0.284 221 T C -0.197 174.399 174.700 -0.172 0.000 0.973 221 T CA -0.408 61.663 62.100 -0.048 0.000 0.996 221 T CB 1.331 70.198 68.868 -0.003 0.000 0.927 221 T HN 0.160 nan 8.240 nan 0.000 0.456 222 V N 4.401 124.138 119.914 -0.294 0.000 2.364 222 V HA 0.198 4.322 4.120 0.008 0.000 0.272 222 V C 0.678 176.679 176.094 -0.154 0.000 1.036 222 V CA -0.984 61.056 62.300 -0.435 0.000 0.880 222 V CB 1.247 32.685 31.823 -0.642 0.000 0.991 222 V HN 0.853 nan 8.190 nan 0.000 0.460 223 D N 4.390 124.762 120.400 -0.048 0.000 2.493 223 D HA -0.026 4.619 4.640 0.008 0.000 0.240 223 D C 1.180 177.468 176.300 -0.021 0.000 1.142 223 D CA -0.136 53.856 54.000 -0.014 0.000 0.872 223 D CB 1.143 41.954 40.800 0.017 0.000 1.173 223 D HN 0.740 nan 8.370 nan 0.000 0.467 224 K N 0.832 121.224 120.400 -0.015 0.000 2.442 224 K HA -0.136 4.189 4.320 0.008 0.000 0.198 224 K C 1.581 178.180 176.600 -0.002 0.000 1.044 224 K CA 1.098 57.379 56.287 -0.009 0.000 0.948 224 K CB -0.090 32.411 32.500 0.001 0.000 0.762 224 K HN 0.237 nan 8.250 nan 0.000 0.472 225 S N -0.113 115.588 115.700 0.001 0.000 2.515 225 S HA -0.001 4.474 4.470 0.008 0.000 0.231 225 S C 0.767 175.369 174.600 0.003 0.000 0.987 225 S CA -0.213 57.989 58.200 0.003 0.000 0.936 225 S CB -0.644 62.558 63.200 0.003 0.000 0.766 225 S HN 0.338 nan 8.310 nan 0.000 0.528 226 c N 2.940 121.543 118.600 0.006 0.000 2.593 226 c HA 0.390 4.965 4.570 0.008 0.000 0.409 226 c C 1.754 175.843 174.090 -0.002 0.000 1.304 226 c CA -0.682 55.654 56.329 0.012 0.000 2.007 226 c CB 0.671 43.212 42.510 0.052 0.000 2.614 226 c HN 0.496 nan 8.230 nan 0.000 0.585 227 K N 1.035 121.429 120.400 -0.010 0.000 2.276 227 K HA 0.122 4.447 4.320 0.008 0.000 0.198 227 K C 0.327 176.909 176.600 -0.030 0.000 1.052 227 K CA 0.651 56.931 56.287 -0.012 0.000 0.984 227 K CB 0.239 32.732 32.500 -0.011 0.000 0.836 227 K HN 0.674 nan 8.250 nan 0.000 0.490 228 Q N -0.327 119.440 119.800 -0.055 0.000 2.394 228 Q HA 0.399 4.743 4.340 0.008 0.000 0.273 228 Q C -1.419 174.492 176.000 -0.148 0.000 1.089 228 Q CA -0.626 55.105 55.803 -0.120 0.000 0.812 228 Q CB 2.382 31.055 28.738 -0.109 0.000 1.353 228 Q HN -0.005 nan 8.270 nan 0.000 0.438 229 F N 0.301 119.903 119.950 -0.580 0.000 2.556 229 F HA 0.464 4.995 4.527 0.007 0.000 0.314 229 F C -0.769 174.617 175.800 -0.690 0.000 1.106 229 F CA -0.327 57.281 58.000 -0.653 0.000 0.911 229 F CB 2.118 40.654 39.000 -0.774 0.000 1.190 229 F HN 0.293 nan 8.300 nan 0.000 0.448 230 T N 4.929 118.842 114.554 -1.068 0.000 2.807 230 T HA 0.547 4.902 4.350 0.008 0.000 0.279 230 T C -1.112 173.098 174.700 -0.817 0.000 0.993 230 T CA -0.570 61.106 62.100 -0.706 0.000 0.970 230 T CB 1.713 70.284 68.868 -0.495 0.000 0.950 230 T HN 0.306 nan 8.240 nan 0.000 0.441 231 V N 4.585 124.191 119.914 -0.514 0.000 2.384 231 V HA 0.373 4.498 4.120 0.008 0.000 0.287 231 V C -0.262 175.572 176.094 -0.433 0.000 1.020 231 V CA -1.011 60.920 62.300 -0.615 0.000 0.850 231 V CB 1.357 32.510 31.823 -1.117 0.000 0.987 231 V HN 0.782 nan 8.190 nan 0.000 0.436 232 N N 4.941 123.415 118.700 -0.376 0.000 2.527 232 N HA 0.342 5.087 4.740 0.008 0.000 0.236 232 N C -0.709 174.682 175.510 -0.198 0.000 0.999 232 N CA -0.352 52.557 53.050 -0.235 0.000 0.935 232 N CB 2.049 40.422 38.487 -0.191 0.000 1.132 232 N HN 0.522 nan 8.380 nan 0.000 0.511 233 L N 2.190 123.334 121.223 -0.131 0.000 2.307 233 L HA 0.480 4.824 4.340 0.008 0.000 0.282 233 L C 0.194 177.083 176.870 0.033 0.000 1.051 233 L CA -0.108 54.704 54.840 -0.047 0.000 0.804 233 L CB 1.079 43.160 42.059 0.038 0.000 1.197 233 L HN 0.472 nan 8.230 nan 0.000 0.431 234 S N 2.454 118.194 115.700 0.068 0.000 2.667 234 S HA 0.532 5.007 4.470 0.008 0.000 0.292 234 S C -0.873 173.846 174.600 0.198 0.000 1.126 234 S CA -0.675 57.594 58.200 0.116 0.000 0.881 234 S CB 1.433 64.675 63.200 0.070 0.000 1.132 234 S HN 0.777 nan 8.310 nan 0.000 0.492 235 H N 1.759 120.895 119.070 0.111 0.000 2.569 235 H HA 0.504 5.064 4.556 0.007 0.000 0.247 235 H C -3.023 172.357 175.328 0.087 0.000 1.346 235 H CA -2.105 54.028 56.048 0.141 0.000 1.502 235 H CB 0.655 30.505 29.762 0.147 0.000 1.512 235 H HN 0.421 nan 8.280 nan 0.000 0.502 236 P HA 0.371 nan 4.420 nan 0.000 0.270 236 P C 0.564 178.009 177.300 0.242 0.000 1.223 236 P CA 0.736 63.949 63.100 0.188 0.000 0.785 236 P CB 1.246 33.017 31.700 0.118 0.000 0.923 237 G N 1.467 110.341 108.800 0.123 0.000 2.318 237 G HA2 -0.120 3.845 3.960 0.008 0.000 0.367 237 G HA3 -0.120 3.845 3.960 0.008 0.000 0.367 237 G C -0.132 174.778 174.900 0.017 0.000 1.260 237 G CA -0.145 45.014 45.100 0.098 0.000 1.055 237 G HN 0.468 nan 8.290 nan 0.000 0.484 238 N N -0.988 117.711 118.700 -0.001 0.000 2.211 238 N HA 0.294 5.039 4.740 0.008 0.000 0.216 238 N C 0.397 175.866 175.510 -0.068 0.000 1.240 238 N CA -0.216 52.813 53.050 -0.035 0.000 0.895 238 N CB 0.802 39.284 38.487 -0.008 0.000 1.102 238 N HN 0.417 nan 8.380 nan 0.000 0.498 239 L N 2.672 123.850 121.223 -0.076 0.000 2.350 239 L HA 0.453 4.797 4.340 0.008 0.000 0.275 239 L C -2.037 174.739 176.870 -0.156 0.000 1.099 239 L CA -1.791 53.001 54.840 -0.079 0.000 0.808 239 L CB 0.605 42.642 42.059 -0.038 0.000 1.149 239 L HN -0.077 nan 8.230 nan 0.000 0.442 240 P HA 0.092 nan 4.420 nan 0.000 0.279 240 P C -0.039 177.220 177.300 -0.068 0.000 1.276 240 P CA -0.655 62.389 63.100 -0.093 0.000 0.801 240 P CB 1.067 32.746 31.700 -0.034 0.000 1.127 241 K N 0.731 121.114 120.400 -0.028 0.000 2.152 241 K HA -0.178 4.147 4.320 0.008 0.000 0.206 241 K C 1.385 178.091 176.600 0.176 0.000 1.048 241 K CA 1.896 58.210 56.287 0.045 0.000 0.933 241 K CB -0.331 32.210 32.500 0.068 0.000 0.721 241 K HN 0.430 nan 8.250 nan 0.000 0.447 242 N N -0.597 118.205 118.700 0.170 0.000 2.398 242 N HA -0.053 4.691 4.740 0.008 0.000 0.188 242 N C 1.060 176.803 175.510 0.388 0.000 1.122 242 N CA 0.435 53.665 53.050 0.300 0.000 0.866 242 N CB 0.446 39.032 38.487 0.166 0.000 0.970 242 N HN 0.014 nan 8.380 nan 0.000 0.462 243 V N -0.492 119.539 119.914 0.195 0.000 2.908 243 V HA 0.273 4.397 4.120 0.008 0.000 0.240 243 V C 0.795 176.807 176.094 -0.136 0.000 1.117 243 V CA 0.817 63.191 62.300 0.124 0.000 1.133 243 V CB -0.063 31.789 31.823 0.049 0.000 0.857 243 V HN 0.345 nan 8.190 nan 0.000 0.478 244 M N 0.844 120.256 119.600 -0.314 0.000 4.045 244 M HA 0.542 5.027 4.480 0.008 0.000 0.498 244 M C 0.200 176.144 176.300 -0.595 0.000 1.896 244 M CA -0.251 54.752 55.300 -0.495 0.000 0.626 244 M CB 0.343 32.842 32.600 -0.168 0.000 1.458 244 M HN 0.136 nan 8.290 nan 0.000 0.556 245 G N 0.716 109.104 108.800 -0.687 0.000 2.491 245 G HA2 0.375 4.340 3.960 0.008 0.000 0.238 245 G HA3 0.375 4.340 3.960 0.008 0.000 0.238 245 G C -0.878 173.823 174.900 -0.331 0.000 1.277 245 G CA -0.084 44.886 45.100 -0.216 0.000 0.851 245 G HN 0.635 nan 8.290 nan 0.000 0.573 246 H N 0.568 119.764 119.070 0.211 0.000 2.572 246 H HA 0.385 4.946 4.556 0.008 0.000 0.359 246 H C -0.083 175.404 175.328 0.264 0.000 1.134 246 H CA -0.824 55.337 56.048 0.190 0.000 1.187 246 H CB 2.231 32.027 29.762 0.057 0.000 1.597 246 H HN 0.683 nan 8.280 nan 0.000 0.524 247 N N 0.390 119.352 118.700 0.436 0.000 2.577 247 N HA 0.220 4.965 4.740 0.008 0.000 0.285 247 N C -1.479 174.327 175.510 0.493 0.000 1.309 247 N CA -0.979 52.304 53.050 0.388 0.000 0.798 247 N CB 1.684 40.338 38.487 0.278 0.000 1.463 247 N HN 0.627 nan 8.380 nan 0.000 0.518 248 W N 0.950 122.363 121.300 0.187 0.000 2.475 248 W HA 0.677 5.341 4.660 0.008 0.000 0.320 248 W C -1.857 174.620 176.519 -0.069 0.000 1.022 248 W CA -0.534 56.860 57.345 0.083 0.000 1.240 248 W CB 1.019 30.447 29.460 -0.053 0.000 1.328 248 W HN 0.340 nan 8.180 nan 0.000 0.439 249 V N 7.608 127.075 119.914 -0.745 0.000 2.656 249 V HA 0.500 4.625 4.120 0.008 0.000 0.307 249 V C -0.969 174.281 176.094 -1.408 0.000 1.051 249 V CA -1.034 60.730 62.300 -0.892 0.000 0.893 249 V CB 1.455 32.834 31.823 -0.740 0.000 0.999 249 V HN 0.428 nan 8.190 nan 0.000 0.426 250 L N 4.470 125.114 121.223 -0.964 0.000 2.346 250 L HA 0.958 5.303 4.340 0.008 0.000 0.274 250 L C 0.025 176.760 176.870 -0.225 0.000 1.007 250 L CA 0.547 54.981 54.840 -0.676 0.000 0.818 250 L CB 2.023 43.661 42.059 -0.701 0.000 1.284 250 L HN 0.975 nan 8.230 nan 0.000 0.424 251 S N 0.547 116.295 115.700 0.080 0.000 2.672 251 S HA 0.668 5.143 4.470 0.008 0.000 0.271 251 S C -0.496 174.281 174.600 0.296 0.000 1.171 251 S CA -0.254 58.069 58.200 0.206 0.000 0.817 251 S CB 0.859 64.239 63.200 0.300 0.000 1.150 251 S HN 0.846 nan 8.310 nan 0.000 0.478 252 T N -0.900 113.788 114.554 0.223 0.000 2.860 252 T HA 0.583 4.938 4.350 0.008 0.000 0.299 252 T C 1.677 176.447 174.700 0.116 0.000 1.045 252 T CA -0.213 61.956 62.100 0.115 0.000 1.071 252 T CB 0.414 69.292 68.868 0.015 0.000 0.985 252 T HN 1.351 nan 8.240 nan 0.000 0.537 253 A N 1.588 124.461 122.820 0.088 0.000 1.948 253 A HA 0.060 4.385 4.320 0.008 0.000 0.220 253 A C 2.621 180.233 177.584 0.046 0.000 1.177 253 A CA 1.927 54.108 52.037 0.240 0.000 0.636 253 A CB -1.505 17.691 19.000 0.327 0.000 0.815 253 A HN 1.235 nan 8.150 nan 0.000 0.449 254 A N -0.038 122.787 122.820 0.008 0.000 1.969 254 A HA -0.107 4.217 4.320 0.008 0.000 0.218 254 A C 1.528 179.091 177.584 -0.036 0.000 1.169 254 A CA 1.810 53.832 52.037 -0.025 0.000 0.635 254 A CB -0.457 18.529 19.000 -0.024 0.000 0.810 254 A HN 0.490 nan 8.150 nan 0.000 0.445 255 D N -1.084 119.310 120.400 -0.011 0.000 2.348 255 D HA 0.005 4.650 4.640 0.008 0.000 0.211 255 D C 1.670 177.923 176.300 -0.079 0.000 0.998 255 D CA 0.684 54.675 54.000 -0.015 0.000 0.873 255 D CB -0.333 40.491 40.800 0.041 0.000 0.925 255 D HN 0.561 nan 8.370 nan 0.000 0.524 256 M N 0.394 119.897 119.600 -0.162 0.000 2.073 256 M HA -0.261 4.224 4.480 0.008 0.000 0.258 256 M C 1.652 177.640 176.300 -0.521 0.000 1.070 256 M CA 1.510 56.507 55.300 -0.506 0.000 1.103 256 M CB 0.100 32.327 32.600 -0.622 0.000 1.321 256 M HN -0.187 nan 8.290 nan 0.000 0.405 257 Q N 0.112 119.709 119.800 -0.339 0.000 2.135 257 Q HA -0.084 4.260 4.340 0.008 0.000 0.204 257 Q C 2.132 178.021 176.000 -0.185 0.000 0.981 257 Q CA 1.888 57.532 55.803 -0.266 0.000 0.856 257 Q CB -1.046 27.580 28.738 -0.187 0.000 0.902 257 Q HN 0.789 nan 8.270 nan 0.000 0.425 258 G N -0.057 108.663 108.800 -0.133 0.000 2.408 258 G HA2 -0.142 3.823 3.960 0.008 0.000 0.217 258 G HA3 -0.142 3.823 3.960 0.008 0.000 0.217 258 G C 1.615 176.484 174.900 -0.052 0.000 1.150 258 G CA 0.810 45.866 45.100 -0.074 0.000 0.776 258 G HN 0.276 nan 8.290 nan 0.000 0.542 259 V N 0.510 120.392 119.914 -0.053 0.000 2.343 259 V HA -0.162 3.963 4.120 0.008 0.000 0.247 259 V C 2.985 179.097 176.094 0.031 0.000 1.051 259 V CA 1.433 63.754 62.300 0.035 0.000 1.036 259 V CB -0.322 31.608 31.823 0.178 0.000 0.654 259 V HN 0.245 nan 8.190 nan 0.000 0.451 260 V N -0.082 119.782 119.914 -0.084 0.000 2.270 260 V HA -0.247 3.878 4.120 0.008 0.000 0.245 260 V C 2.596 178.665 176.094 -0.043 0.000 1.043 260 V CA 2.623 64.889 62.300 -0.055 0.000 1.014 260 V CB -0.974 30.735 31.823 -0.189 0.000 0.645 260 V HN 0.615 nan 8.190 nan 0.000 0.447 261 T N -0.230 114.283 114.554 -0.069 0.000 2.684 261 T HA -0.212 4.143 4.350 0.008 0.000 0.267 261 T C 1.619 176.307 174.700 -0.019 0.000 1.036 261 T CA 1.782 63.853 62.100 -0.049 0.000 1.148 261 T CB -0.411 68.425 68.868 -0.054 0.000 0.863 261 T HN 0.453 nan 8.240 nan 0.000 0.436 262 D N 0.778 121.174 120.400 -0.006 0.000 2.219 262 D HA 0.007 4.652 4.640 0.008 0.000 0.205 262 D C 2.334 178.658 176.300 0.039 0.000 0.970 262 D CA 0.971 54.979 54.000 0.014 0.000 0.851 262 D CB -0.714 40.096 40.800 0.018 0.000 0.943 262 D HN 0.493 nan 8.370 nan 0.000 0.488 263 G N 0.806 109.640 108.800 0.057 0.000 2.402 263 G HA2 -0.245 3.720 3.960 0.008 0.000 0.216 263 G HA3 -0.245 3.720 3.960 0.008 0.000 0.216 263 G C 1.535 176.527 174.900 0.153 0.000 1.162 263 G CA 0.440 45.604 45.100 0.107 0.000 0.777 263 G HN 0.167 nan 8.290 nan 0.000 0.539 264 M N 0.934 120.572 119.600 0.064 0.000 2.082 264 M HA -0.154 4.331 4.480 0.008 0.000 0.258 264 M C 2.781 179.148 176.300 0.111 0.000 1.069 264 M CA 1.953 57.268 55.300 0.025 0.000 1.102 264 M CB -0.225 32.320 32.600 -0.091 0.000 1.336 264 M HN 0.318 nan 8.290 nan 0.000 0.404 265 A N -1.016 121.837 122.820 0.055 0.000 2.015 265 A HA -0.104 4.220 4.320 0.008 0.000 0.219 265 A C 2.056 179.662 177.584 0.037 0.000 1.163 265 A CA 1.893 53.953 52.037 0.039 0.000 0.646 265 A CB -0.665 18.344 19.000 0.016 0.000 0.806 265 A HN 0.604 nan 8.150 nan 0.000 0.448 266 S N -1.088 114.642 115.700 0.049 0.000 2.423 266 S HA 0.340 4.814 4.470 0.008 0.000 0.231 266 S C 1.132 175.708 174.600 -0.040 0.000 1.014 266 S CA 0.856 59.062 58.200 0.010 0.000 0.965 266 S CB -0.492 62.717 63.200 0.015 0.000 0.785 266 S HN 1.745 nan 8.310 nan 0.000 0.495 267 G N 0.473 109.259 108.800 -0.024 0.000 2.662 267 G HA2 -0.113 3.852 3.960 0.008 0.000 0.686 267 G HA3 -0.113 3.852 3.960 0.008 0.000 0.686 267 G C -0.011 174.491 174.900 -0.664 0.000 1.271 267 G CA -0.278 44.715 45.100 -0.177 0.000 0.816 267 G HN 0.276 nan 8.290 nan 0.000 0.608 268 L N -0.083 120.669 121.223 -0.786 0.000 2.201 268 L HA 0.126 4.471 4.340 0.008 0.000 0.212 268 L C 2.181 178.756 176.870 -0.490 0.000 1.105 268 L CA 2.813 57.052 54.840 -1.001 0.000 0.775 268 L CB -0.322 41.432 42.059 -0.508 0.000 0.913 268 L HN 0.600 nan 8.230 nan 0.000 0.440 269 D N -0.300 119.922 120.400 -0.297 0.000 2.264 269 D HA -0.096 4.549 4.640 0.008 0.000 0.208 269 D C 1.287 177.495 176.300 -0.152 0.000 0.966 269 D CA 0.778 54.675 54.000 -0.171 0.000 0.864 269 D CB 0.039 40.773 40.800 -0.110 0.000 0.933 269 D HN 0.257 nan 8.370 nan 0.000 0.499 270 K N 0.853 121.137 120.400 -0.193 0.000 2.437 270 K HA 0.043 4.368 4.320 0.008 0.000 0.205 270 K C -0.333 176.193 176.600 -0.124 0.000 1.026 270 K CA -0.303 55.910 56.287 -0.124 0.000 1.153 270 K CB 0.338 32.785 32.500 -0.087 0.000 0.863 270 K HN -0.134 nan 8.250 nan 0.000 0.502 271 D N 0.471 120.750 120.400 -0.202 0.000 2.737 271 D HA -0.230 4.415 4.640 0.008 0.000 0.233 271 D C -0.607 175.666 176.300 -0.045 0.000 1.155 271 D CA 0.645 54.561 54.000 -0.140 0.000 0.667 271 D CB -1.293 39.506 40.800 -0.002 0.000 1.060 271 D HN 0.275 nan 8.370 nan 0.000 0.427 272 Y N -3.705 116.575 120.300 -0.034 0.000 4.324 272 Y HA -0.232 4.321 4.550 0.006 0.000 0.224 272 Y C 0.252 176.158 175.900 0.010 0.000 1.113 272 Y CA 0.793 58.863 58.100 -0.050 0.000 1.887 272 Y CB -1.422 36.970 38.460 -0.113 0.000 1.602 272 Y HN 0.370 nan 8.280 nan 0.000 0.654 273 L N -0.853 120.438 121.223 0.114 0.000 2.795 273 L HA 0.598 4.942 4.340 0.008 0.000 0.260 273 L C -0.377 176.528 176.870 0.059 0.000 0.935 273 L CA -0.569 54.332 54.840 0.102 0.000 0.985 273 L CB 0.705 42.837 42.059 0.121 0.000 1.433 273 L HN 0.038 nan 8.230 nan 0.000 0.447 274 K N 5.942 126.370 120.400 0.046 0.000 2.451 274 K HA 0.449 4.774 4.320 0.008 0.000 0.280 274 K C -1.973 174.649 176.600 0.037 0.000 1.020 274 K CA -0.231 56.074 56.287 0.031 0.000 1.008 274 K CB -0.646 31.868 32.500 0.024 0.000 0.917 274 K HN 0.668 nan 8.250 nan 0.000 0.478 275 P HA -0.049 nan 4.420 nan 0.000 0.230 275 P C 0.536 177.856 177.300 0.034 0.000 1.158 275 P CA 1.467 64.589 63.100 0.037 0.000 0.769 275 P CB -0.006 31.714 31.700 0.033 0.000 0.807 276 D N -0.345 120.073 120.400 0.029 0.000 2.427 276 D HA 0.009 4.654 4.640 0.008 0.000 0.224 276 D C 0.341 176.659 176.300 0.029 0.000 1.157 276 D CA -0.390 53.626 54.000 0.028 0.000 0.828 276 D CB -0.531 40.282 40.800 0.023 0.000 0.974 276 D HN 0.035 nan 8.370 nan 0.000 0.498 277 D N 0.686 121.107 120.400 0.034 0.000 2.450 277 D HA -0.034 4.610 4.640 0.008 0.000 0.247 277 D C 1.691 178.012 176.300 0.035 0.000 1.162 277 D CA 0.603 54.625 54.000 0.037 0.000 0.879 277 D CB 1.291 42.120 40.800 0.049 0.000 1.163 277 D HN 0.280 nan 8.370 nan 0.000 0.472 278 S N 3.738 119.457 115.700 0.032 0.000 2.561 278 S HA -0.026 4.448 4.470 0.008 0.000 0.225 278 S C 1.465 176.086 174.600 0.036 0.000 0.977 278 S CA 0.136 58.354 58.200 0.031 0.000 0.926 278 S CB 0.119 63.335 63.200 0.027 0.000 0.769 278 S HN 0.498 nan 8.310 nan 0.000 0.533 279 R N 0.558 121.084 120.500 0.043 0.000 2.240 279 R HA 0.217 4.562 4.340 0.008 0.000 0.203 279 R C -0.197 176.140 176.300 0.061 0.000 1.011 279 R CA 0.231 56.364 56.100 0.055 0.000 1.007 279 R CB -0.096 30.241 30.300 0.061 0.000 0.911 279 R HN 0.285 nan 8.270 nan 0.000 0.468 280 V N 2.034 121.975 119.914 0.045 0.000 2.455 280 V HA 0.047 4.171 4.120 0.008 0.000 0.273 280 V C 1.444 177.521 176.094 -0.028 0.000 1.045 280 V CA 0.098 62.405 62.300 0.012 0.000 0.976 280 V CB 1.228 33.056 31.823 0.007 0.000 0.993 280 V HN 0.176 nan 8.190 nan 0.000 0.475 281 I N 3.718 124.239 120.570 -0.081 0.000 2.353 281 I HA 0.129 4.304 4.170 0.008 0.000 0.248 281 I C 1.076 177.079 176.117 -0.189 0.000 1.119 281 I CA 1.270 62.489 61.300 -0.135 0.000 1.417 281 I CB 0.073 37.947 38.000 -0.211 0.000 1.078 281 I HN 0.717 nan 8.210 nan 0.000 0.421 282 A N 0.575 123.250 122.820 -0.242 0.000 2.589 282 A HA 0.706 5.031 4.320 0.008 0.000 0.296 282 A C -1.355 176.188 177.584 -0.069 0.000 1.062 282 A CA -0.572 51.382 52.037 -0.139 0.000 0.686 282 A CB 1.335 20.140 19.000 -0.327 0.000 1.282 282 A HN 0.200 nan 8.150 nan 0.000 0.404 283 Q N -0.158 119.685 119.800 0.071 0.000 2.435 283 Q HA 0.730 5.074 4.340 0.008 0.000 0.282 283 Q C -0.492 175.618 176.000 0.184 0.000 1.020 283 Q CA -0.582 55.284 55.803 0.105 0.000 0.820 283 Q CB 1.574 30.337 28.738 0.041 0.000 1.436 283 Q HN 0.977 nan 8.270 nan 0.000 0.395 284 T N -1.675 113.020 114.554 0.235 0.000 2.884 284 T HA 0.474 4.829 4.350 0.008 0.000 0.277 284 T C 0.149 174.944 174.700 0.157 0.000 0.976 284 T CA -0.787 61.427 62.100 0.191 0.000 0.956 284 T CB 1.110 70.104 68.868 0.210 0.000 1.113 284 T HN 0.777 nan 8.240 nan 0.000 0.554 285 K N -0.150 120.331 120.400 0.134 0.000 2.118 285 K HA 0.398 4.722 4.320 0.008 0.000 0.240 285 K C -0.458 176.241 176.600 0.166 0.000 1.035 285 K CA -0.910 55.453 56.287 0.127 0.000 0.899 285 K CB 0.295 32.852 32.500 0.096 0.000 1.085 285 K HN 0.480 nan 8.250 nan 0.000 0.498 286 L N 2.457 123.777 121.223 0.162 0.000 2.319 286 L HA 0.313 4.658 4.340 0.008 0.000 0.280 286 L C -0.433 176.543 176.870 0.176 0.000 1.099 286 L CA -0.066 54.895 54.840 0.203 0.000 0.828 286 L CB 0.298 42.487 42.059 0.217 0.000 1.150 286 L HN 0.647 nan 8.230 nan 0.000 0.442 287 I N 1.770 122.466 120.570 0.211 0.000 2.785 287 I HA 0.891 5.066 4.170 0.008 0.000 0.302 287 I C 0.295 176.516 176.117 0.175 0.000 1.069 287 I CA -0.751 60.655 61.300 0.176 0.000 1.045 287 I CB 1.855 39.973 38.000 0.197 0.000 1.236 287 I HN 0.601 nan 8.210 nan 0.000 0.429 288 G N 1.833 110.653 108.800 0.033 0.000 2.557 288 G HA2 0.498 4.463 3.960 0.008 0.000 0.302 288 G HA3 0.498 4.463 3.960 0.008 0.000 0.302 288 G C -0.321 174.305 174.900 -0.457 0.000 1.311 288 G CA -0.508 44.481 45.100 -0.186 0.000 1.030 288 G HN 0.936 nan 8.290 nan 0.000 0.509 289 S N -1.554 113.694 115.700 -0.754 0.000 2.560 289 S HA 0.404 4.879 4.470 0.008 0.000 0.284 289 S C 1.415 175.888 174.600 -0.210 0.000 1.327 289 S CA 0.714 58.522 58.200 -0.653 0.000 1.055 289 S CB 0.861 63.821 63.200 -0.401 0.000 0.868 289 S HN 2.470 nan 8.310 nan 0.000 0.506 290 G N 1.294 110.052 108.800 -0.070 0.000 2.179 290 G HA2 -0.224 3.741 3.960 0.008 0.000 0.260 290 G HA3 -0.224 3.741 3.960 0.008 0.000 0.260 290 G C -0.137 174.769 174.900 0.011 0.000 0.977 290 G CA 0.409 45.502 45.100 -0.012 0.000 0.641 290 G HN 0.828 nan 8.290 nan 0.000 0.533 291 E N 0.277 120.491 120.200 0.024 0.000 2.232 291 E HA 0.617 4.972 4.350 0.008 0.000 0.265 291 E C 0.202 176.851 176.600 0.082 0.000 1.001 291 E CA -0.564 55.864 56.400 0.046 0.000 0.870 291 E CB 1.238 30.964 29.700 0.044 0.000 1.175 291 E HN 0.512 nan 8.360 nan 0.000 0.407 292 K N 0.907 121.345 120.400 0.063 0.000 2.512 292 K HA 0.589 4.914 4.320 0.008 0.000 0.263 292 K C -1.727 174.906 176.600 0.054 0.000 0.966 292 K CA -0.793 55.532 56.287 0.064 0.000 0.851 292 K CB 2.276 34.798 32.500 0.036 0.000 1.395 292 K HN 0.337 nan 8.250 nan 0.000 0.440 293 D N 0.101 120.532 120.400 0.052 0.000 2.927 293 D HA 0.368 5.013 4.640 0.008 0.000 0.219 293 D C -1.661 174.647 176.300 0.013 0.000 1.248 293 D CA -0.157 53.870 54.000 0.045 0.000 0.861 293 D CB 2.577 43.426 40.800 0.082 0.000 1.677 293 D HN 0.541 nan 8.370 nan 0.000 0.511 294 S N 0.926 116.622 115.700 -0.005 0.000 2.503 294 S HA 0.737 5.211 4.470 0.008 0.000 0.301 294 S C -1.208 173.386 174.600 -0.010 0.000 1.087 294 S CA -0.726 57.446 58.200 -0.048 0.000 1.042 294 S CB 1.905 65.058 63.200 -0.080 0.000 1.043 294 S HN 0.367 nan 8.310 nan 0.000 0.489 295 V N 2.783 122.690 119.914 -0.011 0.000 2.656 295 V HA 0.708 4.833 4.120 0.008 0.000 0.307 295 V C -0.848 175.287 176.094 0.069 0.000 1.051 295 V CA -0.131 62.218 62.300 0.082 0.000 0.893 295 V CB 2.190 34.134 31.823 0.203 0.000 0.999 295 V HN 0.927 nan 8.190 nan 0.000 0.426 296 T N 7.620 122.217 114.554 0.071 0.000 2.823 296 T HA 0.788 5.142 4.350 0.008 0.000 0.279 296 T C -0.904 173.878 174.700 0.136 0.000 0.998 296 T CA -0.102 61.985 62.100 -0.021 0.000 0.994 296 T CB 1.024 69.840 68.868 -0.087 0.000 0.960 296 T HN 0.710 nan 8.240 nan 0.000 0.448 297 F N -0.854 119.124 119.950 0.048 0.000 2.645 297 F HA 0.630 5.162 4.527 0.008 0.000 0.310 297 F C -0.911 174.923 175.800 0.055 0.000 1.102 297 F CA -1.513 56.522 58.000 0.059 0.000 0.952 297 F CB 0.733 39.785 39.000 0.087 0.000 1.326 297 F HN 0.198 nan 8.300 nan 0.000 0.456 298 D N 1.738 122.271 120.400 0.222 0.000 2.401 298 D HA 0.156 4.800 4.640 0.008 0.000 0.254 298 D C 1.138 177.549 176.300 0.186 0.000 1.192 298 D CA 0.085 54.161 54.000 0.127 0.000 0.885 298 D CB 2.036 42.901 40.800 0.109 0.000 1.147 298 D HN 0.491 nan 8.370 nan 0.000 0.478 299 V N 2.493 122.451 119.914 0.073 0.000 2.970 299 V HA -0.182 3.943 4.120 0.008 0.000 0.260 299 V C 2.202 178.330 176.094 0.056 0.000 1.100 299 V CA 1.122 63.460 62.300 0.063 0.000 1.122 299 V CB -0.244 31.579 31.823 -0.001 0.000 0.721 299 V HN 0.501 nan 8.190 nan 0.000 0.483 300 S N 0.203 115.936 115.700 0.056 0.000 2.380 300 S HA -0.281 4.193 4.470 0.008 0.000 0.229 300 S C 1.656 176.291 174.600 0.058 0.000 1.043 300 S CA 1.484 59.714 58.200 0.051 0.000 1.038 300 S CB -0.353 62.875 63.200 0.047 0.000 0.872 300 S HN 0.556 nan 8.310 nan 0.000 0.456 301 K N 0.544 120.985 120.400 0.067 0.000 2.720 301 K HA 0.067 4.392 4.320 0.008 0.000 0.206 301 K C -0.935 175.657 176.600 -0.013 0.000 1.000 301 K CA 0.312 56.626 56.287 0.046 0.000 1.067 301 K CB -0.167 32.361 32.500 0.047 0.000 0.861 301 K HN 0.084 nan 8.250 nan 0.000 0.492 302 L N -0.098 121.138 121.223 0.021 0.000 2.422 302 L HA 0.351 4.696 4.340 0.008 0.000 0.264 302 L C -0.741 176.232 176.870 0.173 0.000 0.984 302 L CA -0.703 54.144 54.840 0.011 0.000 0.819 302 L CB 2.082 44.063 42.059 -0.131 0.000 1.330 302 L HN -0.220 nan 8.230 nan 0.000 0.410 303 K N 1.260 121.867 120.400 0.344 0.000 2.156 303 K HA 0.428 4.753 4.320 0.008 0.000 0.271 303 K C 0.196 176.901 176.600 0.175 0.000 0.995 303 K CA -0.547 55.854 56.287 0.191 0.000 0.890 303 K CB 1.419 33.999 32.500 0.132 0.000 1.073 303 K HN 0.481 nan 8.250 nan 0.000 0.454 304 E N 0.971 121.230 120.200 0.098 0.000 4.381 304 E HA -0.221 4.134 4.350 0.008 0.000 0.570 304 E C 1.467 178.115 176.600 0.081 0.000 0.769 304 E CA 1.624 58.068 56.400 0.074 0.000 3.872 304 E CB -0.468 29.257 29.700 0.042 0.000 0.990 304 E HN 0.812 nan 8.360 nan 0.000 0.317 305 G N 0.669 109.496 108.800 0.044 0.000 2.873 305 G HA2 -0.332 3.633 3.960 0.008 0.000 0.214 305 G HA3 -0.332 3.633 3.960 0.008 0.000 0.214 305 G C 0.206 175.117 174.900 0.018 0.000 1.129 305 G CA 0.916 46.033 45.100 0.029 0.000 0.725 305 G HN 0.333 nan 8.290 nan 0.000 0.591 306 E N 0.379 120.598 120.200 0.031 0.000 2.338 306 E HA 0.196 4.551 4.350 0.008 0.000 0.272 306 E C 0.465 177.033 176.600 -0.053 0.000 1.029 306 E CA -0.548 55.809 56.400 -0.072 0.000 0.872 306 E CB 0.255 29.829 29.700 -0.211 0.000 1.015 306 E HN 0.505 nan 8.360 nan 0.000 0.417 307 Q N 4.143 123.858 119.800 -0.141 0.000 2.681 307 Q HA 0.156 4.501 4.340 0.008 0.000 0.222 307 Q C -0.898 174.970 176.000 -0.220 0.000 1.258 307 Q CA -0.430 55.298 55.803 -0.124 0.000 1.014 307 Q CB -0.276 28.358 28.738 -0.172 0.000 1.384 307 Q HN 0.455 nan 8.270 nan 0.000 0.570 308 Y N 0.777 121.024 120.300 -0.088 0.000 2.469 308 Y HA -0.068 4.487 4.550 0.007 0.000 0.353 308 Y C 0.920 176.755 175.900 -0.108 0.000 1.269 308 Y CA 0.306 58.377 58.100 -0.049 0.000 1.504 308 Y CB 0.474 38.940 38.460 0.009 0.000 1.369 308 Y HN 0.494 nan 8.280 nan 0.000 0.654 309 H N 1.688 120.876 119.070 0.196 0.000 2.466 309 H HA 0.274 4.836 4.556 0.009 0.000 0.338 309 H C -1.037 174.400 175.328 0.182 0.000 1.091 309 H CA -0.881 55.246 56.048 0.131 0.000 1.207 309 H CB 1.094 30.902 29.762 0.076 0.000 1.466 309 H HN 0.533 nan 8.280 nan 0.000 0.493 310 F N 2.569 122.614 119.950 0.160 0.000 2.538 310 F HA 0.739 5.270 4.527 0.007 0.000 0.325 310 F C -1.156 174.636 175.800 -0.013 0.000 1.066 310 F CA -1.246 56.525 58.000 -0.382 0.000 0.946 310 F CB 1.125 39.668 39.000 -0.762 0.000 1.199 310 F HN 0.334 nan 8.300 nan 0.000 0.473 311 F N -0.206 119.774 119.950 0.050 0.000 2.858 311 F HA 0.574 5.105 4.527 0.007 0.000 0.319 311 F C -1.559 174.445 175.800 0.340 0.000 1.166 311 F CA -1.909 56.240 58.000 0.248 0.000 0.899 311 F CB 0.432 39.461 39.000 0.049 0.000 1.332 311 F HN 0.861 nan 8.300 nan 0.000 0.461 312 C N 1.271 120.899 119.300 0.547 0.000 2.376 312 C HA 0.677 5.142 4.460 0.008 0.000 0.335 312 C C 1.310 176.542 174.990 0.403 0.000 1.229 312 C CA 0.609 59.875 59.018 0.414 0.000 1.867 312 C CB 0.832 28.762 27.740 0.317 0.000 2.319 312 C HN 1.071 nan 8.230 nan 0.000 0.515 313 T N 1.896 116.649 114.554 0.332 0.000 3.105 313 T HA 0.196 4.551 4.350 0.008 0.000 0.253 313 T C 0.168 174.912 174.700 0.073 0.000 1.047 313 T CA -0.178 62.066 62.100 0.239 0.000 0.944 313 T CB -0.368 68.651 68.868 0.252 0.000 1.016 313 T HN 0.597 nan 8.240 nan 0.000 0.544 314 F N 3.552 123.414 119.950 -0.146 0.000 2.518 314 F HA 0.388 4.918 4.527 0.004 0.000 0.359 314 F C -2.361 173.072 175.800 -0.612 0.000 1.118 314 F CA -2.499 55.172 58.000 -0.547 0.000 1.287 314 F CB 0.516 39.107 39.000 -0.682 0.000 1.132 314 F HN -0.045 nan 8.300 nan 0.000 0.587 315 P HA 0.107 nan 4.420 nan 0.000 0.260 315 P C 0.438 177.719 177.300 -0.032 0.000 1.172 315 P CA 1.841 64.676 63.100 -0.440 0.000 0.760 315 P CB 0.329 31.676 31.700 -0.588 0.000 0.773 316 G N 2.340 111.154 108.800 0.023 0.000 2.245 316 G HA2 -0.372 3.593 3.960 0.008 0.000 0.264 316 G HA3 -0.372 3.593 3.960 0.008 0.000 0.264 316 G C 1.149 176.179 174.900 0.216 0.000 0.985 316 G CA 0.453 45.621 45.100 0.114 0.000 0.625 316 G HN 0.689 nan 8.290 nan 0.000 0.536 317 H N 0.995 120.116 119.070 0.084 0.000 2.423 317 H HA -0.035 4.525 4.556 0.006 0.000 0.297 317 H C 2.899 178.236 175.328 0.015 0.000 1.075 317 H CA 1.312 57.394 56.048 0.056 0.000 1.342 317 H CB 0.086 29.910 29.762 0.103 0.000 1.395 317 H HN 0.671 nan 8.280 nan 0.000 0.530 318 S N 0.797 116.593 115.700 0.160 0.000 2.500 318 S HA -0.069 4.406 4.470 0.008 0.000 0.239 318 S C 2.218 176.829 174.600 0.018 0.000 0.989 318 S CA 0.539 58.792 58.200 0.088 0.000 0.951 318 S CB -0.119 63.099 63.200 0.029 0.000 0.759 318 S HN 0.430 nan 8.310 nan 0.000 0.523 319 A N 0.844 123.671 122.820 0.013 0.000 2.015 319 A HA 0.219 4.544 4.320 0.008 0.000 0.219 319 A C 2.066 179.640 177.584 -0.017 0.000 1.163 319 A CA 1.304 53.331 52.037 -0.015 0.000 0.646 319 A CB -0.373 18.620 19.000 -0.011 0.000 0.806 319 A HN 0.536 nan 8.150 nan 0.000 0.448 320 L N -2.086 119.125 121.223 -0.020 0.000 2.685 320 L HA 0.438 4.783 4.340 0.008 0.000 0.235 320 L C 0.712 177.572 176.870 -0.016 0.000 1.070 320 L CA 0.479 55.301 54.840 -0.029 0.000 0.888 320 L CB 0.037 42.059 42.059 -0.062 0.000 1.203 320 L HN 0.263 nan 8.230 nan 0.000 0.499 321 M N 3.080 122.656 119.600 -0.041 0.000 2.923 321 M HA 0.273 4.758 4.480 0.008 0.000 0.311 321 M C -0.773 175.690 176.300 0.272 0.000 1.376 321 M CA 0.102 55.371 55.300 -0.051 0.000 1.468 321 M CB -0.186 32.150 32.600 -0.439 0.000 1.151 321 M HN 0.035 nan 8.290 nan 0.000 0.517 322 K N 0.794 121.360 120.400 0.277 0.000 2.575 322 K HA 0.931 5.256 4.320 0.008 0.000 0.279 322 K C -0.946 175.524 176.600 -0.217 0.000 0.969 322 K CA -0.930 55.403 56.287 0.078 0.000 0.868 322 K CB 2.249 34.752 32.500 0.004 0.000 1.457 322 K HN 0.478 nan 8.250 nan 0.000 0.426 323 G N 0.091 108.475 108.800 -0.694 0.000 2.428 323 G HA2 0.478 4.442 3.960 0.008 0.000 0.304 323 G HA3 0.478 4.442 3.960 0.008 0.000 0.304 323 G C -1.481 173.047 174.900 -0.620 0.000 1.303 323 G CA -0.318 44.316 45.100 -0.777 0.000 0.825 323 G HN 0.872 nan 8.290 nan 0.000 0.484 324 T N -1.890 112.528 114.554 -0.226 0.000 2.912 324 T HA 0.758 5.113 4.350 0.008 0.000 0.288 324 T C -0.644 174.243 174.700 0.311 0.000 1.030 324 T CA -0.701 61.362 62.100 -0.061 0.000 1.020 324 T CB 2.001 70.795 68.868 -0.123 0.000 1.056 324 T HN 1.055 nan 8.240 nan 0.000 0.480 325 L N 1.585 122.980 121.223 0.287 0.000 2.385 325 L HA 0.746 5.091 4.340 0.008 0.000 0.273 325 L C -1.116 175.866 176.870 0.187 0.000 0.990 325 L CA -0.290 54.715 54.840 0.275 0.000 0.821 325 L CB 2.034 44.299 42.059 0.344 0.000 1.279 325 L HN 0.943 nan 8.230 nan 0.000 0.412 326 T N 4.894 119.505 114.554 0.096 0.000 2.886 326 T HA 0.504 4.858 4.350 0.008 0.000 0.292 326 T C -0.789 173.918 174.700 0.011 0.000 1.012 326 T CA -0.535 61.617 62.100 0.087 0.000 0.982 326 T CB 1.674 70.573 68.868 0.052 0.000 1.018 326 T HN 0.248 nan 8.240 nan 0.000 0.451 327 L N 3.207 124.447 121.223 0.029 0.000 2.331 327 L HA 0.606 4.951 4.340 0.008 0.000 0.278 327 L C 0.434 177.306 176.870 0.004 0.000 1.106 327 L CA 0.453 55.283 54.840 -0.016 0.000 0.824 327 L CB 0.347 42.406 42.059 -0.000 0.000 1.142 327 L HN 0.578 nan 8.230 nan 0.000 0.443 328 K N 0.000 120.393 120.400 -0.011 0.000 2.780 328 K HA 0.000 4.325 4.320 0.008 0.000 0.191 328 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 328 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543