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 1v4l_1_D DATA FIRST_RESID 201 DATA SEQUENCE GFCcPLGWSS YDEHcYQVFQ QKMNWEDAEK FcTQQHRGSH LVSFHSSEEV DATA SEQUENCE DFVVSKTSPI LKHDFVWMGL SNVWNECAKE WSDGTKLDYK AWSGQSDcIT DATA SEQUENCE SKTTDNQWLS MDcSSKRYVV 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 3.960 3.960 0.000 0.000 0.244 201 G C 0.000 175.069 174.900 0.281 0.000 0.946 201 G CA 0.000 45.137 45.100 0.062 0.000 0.502 202 F N 0.526 120.460 119.950 -0.028 0.000 2.375 202 F HA 0.371 4.898 4.527 0.000 0.000 0.333 202 F C 1.245 177.039 175.800 -0.012 0.000 1.104 202 F CA -0.801 57.188 58.000 -0.018 0.000 1.149 202 F CB 1.214 40.199 39.000 -0.025 0.000 1.190 202 F HN 0.365 nan 8.300 nan 0.000 0.533 203 C N 1.525 120.926 119.300 0.169 0.000 2.520 203 C HA 0.340 4.800 4.460 0.000 0.000 0.376 203 C C 0.248 175.301 174.990 0.105 0.000 1.268 203 C CA -0.918 58.166 59.018 0.109 0.000 2.414 203 C CB 0.319 28.103 27.740 0.074 0.000 2.521 203 C HN 0.736 nan 8.230 nan 0.000 0.618 204 c N 2.663 121.327 118.600 0.107 0.000 2.365 204 c HA 0.495 5.065 4.570 0.000 0.000 0.351 204 c C -1.762 172.438 174.090 0.183 0.000 1.240 204 c CA -0.593 55.806 56.329 0.118 0.000 2.062 204 c CB 0.214 42.816 42.510 0.154 0.000 2.387 204 c HN 0.749 nan 8.230 nan 0.000 0.537 205 P HA 0.124 nan 4.420 nan 0.000 0.271 205 P C -0.398 177.130 177.300 0.380 0.000 1.244 205 P CA -0.395 62.862 63.100 0.261 0.000 0.793 205 P CB 0.357 32.192 31.700 0.225 0.000 0.984 206 L N 0.869 122.273 121.223 0.301 0.000 2.559 206 L HA 0.195 4.535 4.340 0.000 0.000 0.274 206 L C 1.416 178.474 176.870 0.314 0.000 1.205 206 L CA 1.627 56.616 54.840 0.248 0.000 0.907 206 L CB -0.676 41.487 42.059 0.174 0.000 1.153 206 L HN 0.807 nan 8.230 nan 0.000 0.490 207 G N 2.351 111.260 108.800 0.182 0.000 2.234 207 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 207 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 207 G C -0.466 174.352 174.900 -0.138 0.000 0.997 207 G CA -0.088 45.016 45.100 0.007 0.000 0.623 207 G HN 0.550 nan 8.290 nan 0.000 0.514 208 W N 1.489 122.841 121.300 0.086 0.000 2.520 208 W HA 0.782 5.443 4.660 0.000 0.000 0.323 208 W C 0.256 176.839 176.519 0.107 0.000 1.062 208 W CA -0.604 56.800 57.345 0.099 0.000 1.215 208 W CB 1.829 31.378 29.460 0.147 0.000 1.340 208 W HN 0.098 nan 8.180 nan 0.000 0.516 209 S N 1.483 117.388 115.700 0.342 0.000 2.475 209 S HA 0.454 4.924 4.470 0.000 0.000 0.298 209 S C -0.024 174.828 174.600 0.420 0.000 1.119 209 S CA -0.640 57.753 58.200 0.323 0.000 1.085 209 S CB 1.555 64.915 63.200 0.266 0.000 1.028 209 S HN 0.418 nan 8.310 nan 0.000 0.489 210 S N 1.706 117.586 115.700 0.301 0.000 2.624 210 S HA 0.656 5.126 4.470 0.000 0.000 0.263 210 S C -1.274 173.407 174.600 0.135 0.000 1.287 210 S CA -0.068 58.269 58.200 0.228 0.000 0.990 210 S CB 0.392 63.668 63.200 0.126 0.000 0.950 210 S HN 0.655 nan 8.310 nan 0.000 0.561 211 Y N 1.177 121.392 120.300 -0.140 0.000 2.554 211 Y HA 0.174 4.724 4.550 0.000 0.000 0.338 211 Y C 0.030 175.852 175.900 -0.130 0.000 1.247 211 Y CA -0.095 57.720 58.100 -0.475 0.000 1.255 211 Y CB 0.136 37.727 38.460 -1.450 0.000 1.346 211 Y HN 0.886 nan 8.280 nan 0.000 0.481 212 D N 2.204 122.025 120.400 -0.966 0.000 4.056 212 D HA -0.320 4.320 4.640 0.000 0.000 0.169 212 D C 0.111 176.306 176.300 -0.175 0.000 0.744 212 D CA 2.526 56.190 54.000 -0.560 0.000 1.006 212 D CB -0.374 40.123 40.800 -0.505 0.000 0.448 212 D HN 0.883 nan 8.370 nan 0.000 0.412 213 E N -0.476 119.752 120.200 0.047 0.000 2.968 213 E HA 0.172 4.522 4.350 0.000 0.000 0.202 213 E C -0.564 175.959 176.600 -0.127 0.000 0.979 213 E CA -0.183 56.193 56.400 -0.041 0.000 1.192 213 E CB 0.652 30.270 29.700 -0.137 0.000 1.059 213 E HN 0.324 nan 8.360 nan 0.000 0.470 214 H N -1.228 117.800 119.070 -0.069 0.000 2.797 214 H HA 0.455 5.011 4.556 0.000 0.000 0.362 214 H C -0.615 174.614 175.328 -0.165 0.000 1.183 214 H CA -0.826 55.108 56.048 -0.190 0.000 1.197 214 H CB 1.163 30.798 29.762 -0.212 0.000 1.835 214 H HN -0.007 nan 8.280 nan 0.000 0.567 215 c N 1.802 120.134 118.600 -0.446 0.000 2.382 215 c HA 0.569 5.139 4.570 0.000 0.000 0.327 215 c C -0.904 173.168 174.090 -0.030 0.000 1.250 215 c CA -0.724 55.460 56.329 -0.241 0.000 1.707 215 c CB -0.717 41.311 42.510 -0.803 0.000 2.272 215 c HN 0.574 nan 8.230 nan 0.000 0.506 216 Y N 0.947 121.469 120.300 0.370 0.000 2.562 216 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 216 Y C 0.185 176.181 175.900 0.161 0.000 1.025 216 Y CA -0.771 57.553 58.100 0.372 0.000 1.082 216 Y CB 1.125 39.811 38.460 0.378 0.000 1.264 216 Y HN 0.499 nan 8.280 nan 0.000 0.478 217 Q N 1.404 121.185 119.800 -0.032 0.000 2.313 217 Q HA 0.466 4.806 4.340 0.000 0.000 0.260 217 Q C -1.939 173.690 176.000 -0.619 0.000 0.972 217 Q CA -0.556 54.839 55.803 -0.680 0.000 0.886 217 Q CB 3.080 30.771 28.738 -1.746 0.000 1.373 217 Q HN 0.596 nan 8.270 nan 0.000 0.416 218 V N 3.205 122.752 119.914 -0.612 0.000 2.427 218 V HA 0.555 4.675 4.120 0.000 0.000 0.286 218 V C -0.568 175.178 176.094 -0.580 0.000 1.034 218 V CA -0.417 61.651 62.300 -0.386 0.000 0.893 218 V CB 0.803 32.474 31.823 -0.254 0.000 0.982 218 V HN 0.531 nan 8.190 nan 0.000 0.452 219 F N 2.663 122.617 119.950 0.007 0.000 2.449 219 F HA 0.425 4.952 4.527 0.000 0.000 0.342 219 F C 1.293 177.169 175.800 0.126 0.000 1.127 219 F CA -0.639 57.414 58.000 0.089 0.000 0.975 219 F CB 2.066 41.233 39.000 0.278 0.000 1.146 219 F HN 0.421 nan 8.300 nan 0.000 0.444 220 Q N 1.381 121.311 119.800 0.215 0.000 2.376 220 Q HA -0.149 4.192 4.340 0.000 0.000 0.211 220 Q C 0.138 176.368 176.000 0.383 0.000 0.986 220 Q CA 0.897 56.808 55.803 0.181 0.000 0.886 220 Q CB -0.299 28.494 28.738 0.091 0.000 0.927 220 Q HN 0.719 nan 8.270 nan 0.000 0.457 221 Q N 0.797 120.788 119.800 0.318 0.000 2.340 221 Q HA 0.257 4.597 4.340 0.000 0.000 0.249 221 Q C -0.387 175.733 176.000 0.199 0.000 0.957 221 Q CA 0.359 56.271 55.803 0.180 0.000 0.882 221 Q CB 0.792 29.523 28.738 -0.012 0.000 1.235 221 Q HN -0.050 nan 8.270 nan 0.000 0.439 222 K N 2.401 122.824 120.400 0.038 0.000 2.259 222 K HA 0.695 5.015 4.320 0.000 0.000 0.249 222 K C -0.483 176.126 176.600 0.014 0.000 0.942 222 K CA -0.430 55.829 56.287 -0.045 0.000 0.816 222 K CB 1.524 33.869 32.500 -0.258 0.000 1.155 222 K HN 0.631 nan 8.250 nan 0.000 0.428 223 M N -0.938 118.727 119.600 0.108 0.000 3.196 223 M HA 0.286 4.766 4.480 0.000 0.000 0.279 223 M C -1.576 174.909 176.300 0.307 0.000 1.173 223 M CA -1.290 54.087 55.300 0.130 0.000 0.820 223 M CB 0.744 33.374 32.600 0.050 0.000 1.621 223 M HN 0.468 nan 8.290 nan 0.000 0.521 224 N N 0.247 119.074 118.700 0.212 0.000 2.424 224 N HA 0.158 4.898 4.740 0.000 0.000 0.257 224 N C 0.066 175.549 175.510 -0.045 0.000 1.250 224 N CA -0.297 52.906 53.050 0.255 0.000 0.946 224 N CB 0.492 39.067 38.487 0.146 0.000 1.175 224 N HN 0.951 nan 8.380 nan 0.000 0.477 225 W N 0.661 121.561 121.300 -0.666 0.000 2.315 225 W HA -0.221 4.439 4.660 0.000 0.000 0.323 225 W C 2.039 178.240 176.519 -0.529 0.000 1.233 225 W CA 2.327 58.932 57.345 -1.233 0.000 1.267 225 W CB -0.127 28.505 29.460 -1.381 0.000 1.160 225 W HN 0.800 nan 8.180 nan 0.000 0.474 226 E N -0.184 120.053 120.200 0.062 0.000 2.114 226 E HA -0.315 4.035 4.350 0.000 0.000 0.199 226 E C 1.669 178.199 176.600 -0.117 0.000 1.008 226 E CA 2.112 58.558 56.400 0.077 0.000 0.810 226 E CB -0.307 29.448 29.700 0.092 0.000 0.739 226 E HN 0.272 nan 8.360 nan 0.000 0.456 227 D N -0.269 120.063 120.400 -0.113 0.000 2.103 227 D HA -0.064 4.576 4.640 0.000 0.000 0.199 227 D C 1.846 178.073 176.300 -0.122 0.000 0.978 227 D CA 1.253 55.201 54.000 -0.087 0.000 0.829 227 D CB -0.564 40.209 40.800 -0.044 0.000 0.981 227 D HN 0.271 nan 8.370 nan 0.000 0.464 228 A N 1.266 123.962 122.820 -0.207 0.000 1.870 228 A HA -0.320 4.000 4.320 0.000 0.000 0.219 228 A C 2.173 179.591 177.584 -0.277 0.000 1.224 228 A CA 2.599 54.522 52.037 -0.191 0.000 0.650 228 A CB -0.938 17.814 19.000 -0.412 0.000 0.836 228 A HN 0.240 nan 8.150 nan 0.000 0.454 229 E N 0.000 119.822 120.200 -0.631 0.000 2.070 229 E HA -0.259 4.091 4.350 0.000 0.000 0.197 229 E C 1.951 178.394 176.600 -0.261 0.000 1.004 229 E CA 2.229 58.300 56.400 -0.547 0.000 0.805 229 E CB -0.266 28.919 29.700 -0.858 0.000 0.744 229 E HN 0.517 nan 8.360 nan 0.000 0.451 230 K N 0.156 120.443 120.400 -0.188 0.000 2.020 230 K HA -0.195 4.125 4.320 0.000 0.000 0.212 230 K C 2.122 178.708 176.600 -0.024 0.000 1.050 230 K CA 2.031 58.269 56.287 -0.082 0.000 0.929 230 K CB -1.175 31.297 32.500 -0.047 0.000 0.714 230 K HN 0.351 nan 8.250 nan 0.000 0.443 231 F N 0.678 120.521 119.950 -0.177 0.000 2.027 231 F HA -0.392 4.135 4.527 0.000 0.000 0.297 231 F C 2.136 177.830 175.800 -0.177 0.000 1.129 231 F CA 1.833 59.726 58.000 -0.178 0.000 1.195 231 F CB -0.659 38.224 39.000 -0.195 0.000 0.960 231 F HN 0.184 nan 8.300 nan 0.000 0.485 232 c N 0.964 119.309 118.600 -0.425 0.000 2.375 232 c HA -0.317 4.253 4.570 0.000 0.000 0.274 232 c C 2.973 176.874 174.090 -0.315 0.000 1.190 232 c CA 2.151 58.209 56.329 -0.451 0.000 1.775 232 c CB -1.750 40.615 42.510 -0.242 0.000 2.067 232 c HN 0.803 nan 8.230 nan 0.000 0.463 233 T N -1.132 113.253 114.554 -0.282 0.000 2.803 233 T HA -0.268 4.082 4.350 0.000 0.000 0.269 233 T C 1.519 176.095 174.700 -0.205 0.000 1.052 233 T CA 1.858 63.783 62.100 -0.293 0.000 1.136 233 T CB -0.488 68.235 68.868 -0.241 0.000 0.864 233 T HN 0.707 nan 8.240 nan 0.000 0.467 234 Q N 0.047 119.757 119.800 -0.150 0.000 2.311 234 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 234 Q C 2.575 178.517 176.000 -0.098 0.000 0.954 234 Q CA 0.668 56.414 55.803 -0.094 0.000 0.885 234 Q CB -0.009 28.721 28.738 -0.013 0.000 0.963 234 Q HN 0.514 nan 8.270 nan 0.000 0.471 235 Q N -0.516 119.201 119.800 -0.139 0.000 2.291 235 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 235 Q C 0.487 176.493 176.000 0.009 0.000 0.970 235 Q CA 1.168 56.959 55.803 -0.021 0.000 0.876 235 Q CB 0.221 28.982 28.738 0.039 0.000 0.935 235 Q HN 0.324 nan 8.270 nan 0.000 0.455 236 H N -1.343 117.547 119.070 -0.301 0.000 2.984 236 H HA 0.129 4.685 4.556 0.000 0.000 0.298 236 H C -1.117 173.898 175.328 -0.522 0.000 1.378 236 H CA -0.704 55.028 56.048 -0.526 0.000 1.241 236 H CB 0.979 30.111 29.762 -1.050 0.000 1.894 236 H HN 0.051 nan 8.280 nan 0.000 0.511 237 R N 1.273 121.575 120.500 -0.330 0.000 2.483 237 R HA 0.253 4.593 4.340 0.000 0.000 0.329 237 R C 0.574 176.805 176.300 -0.115 0.000 0.961 237 R CA 1.393 57.386 56.100 -0.179 0.000 1.041 237 R CB -0.706 29.477 30.300 -0.196 0.000 0.930 237 R HN 0.877 nan 8.270 nan 0.000 0.413 238 G N 2.567 111.295 108.800 -0.119 0.000 2.137 238 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 238 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 238 G C -0.102 174.772 174.900 -0.043 0.000 1.002 238 G CA 0.246 45.326 45.100 -0.033 0.000 0.702 238 G HN 0.743 nan 8.290 nan 0.000 0.515 239 S N -0.002 115.557 115.700 -0.235 0.000 2.586 239 S HA 0.769 5.239 4.470 0.000 0.000 0.274 239 S C -0.011 174.320 174.600 -0.447 0.000 1.281 239 S CA -0.352 57.744 58.200 -0.173 0.000 1.035 239 S CB 0.768 63.872 63.200 -0.160 0.000 0.962 239 S HN 0.429 nan 8.310 nan 0.000 0.512 240 H N 1.448 120.526 119.070 0.014 0.000 3.014 240 H HA 0.313 4.869 4.556 0.000 0.000 0.337 240 H C -0.597 174.697 175.328 -0.057 0.000 1.320 240 H CA -0.671 55.350 56.048 -0.046 0.000 1.128 240 H CB 0.688 30.432 29.762 -0.030 0.000 1.862 240 H HN 0.491 nan 8.280 nan 0.000 0.536 241 L N 0.998 122.227 121.223 0.010 0.000 2.492 241 L HA -0.036 4.304 4.340 0.000 0.000 0.280 241 L C 0.897 177.745 176.870 -0.038 0.000 1.240 241 L CA 0.074 54.887 54.840 -0.045 0.000 0.831 241 L CB 0.298 42.261 42.059 -0.161 0.000 1.100 241 L HN 0.223 nan 8.230 nan 0.000 0.505 242 V N 2.187 122.050 119.914 -0.085 0.000 2.655 242 V HA 0.156 4.276 4.120 0.000 0.000 0.300 242 V C 0.368 176.126 176.094 -0.560 0.000 1.044 242 V CA 0.018 62.143 62.300 -0.293 0.000 1.095 242 V CB 1.373 33.037 31.823 -0.264 0.000 0.952 242 V HN 0.876 nan 8.190 nan 0.000 0.485 243 S N 6.432 121.740 115.700 -0.653 0.000 2.568 243 S HA 0.811 5.281 4.470 0.000 0.000 0.302 243 S C -1.132 172.938 174.600 -0.883 0.000 1.082 243 S CA -0.649 57.176 58.200 -0.625 0.000 1.009 243 S CB 1.752 64.747 63.200 -0.342 0.000 1.069 243 S HN 0.478 nan 8.310 nan 0.000 0.500 244 F N 1.151 120.988 119.950 -0.188 0.000 2.539 244 F HA 0.422 4.949 4.527 0.000 0.000 0.318 244 F C 0.680 176.406 175.800 -0.124 0.000 1.135 244 F CA -0.822 57.133 58.000 -0.074 0.000 0.915 244 F CB 1.758 40.908 39.000 0.250 0.000 1.176 244 F HN 0.707 nan 8.300 nan 0.000 0.440 245 H N 0.805 120.084 119.070 0.348 0.000 2.505 245 H HA 0.372 4.928 4.556 0.000 0.000 0.286 245 H C 0.112 175.555 175.328 0.192 0.000 1.072 245 H CA 0.187 56.366 56.048 0.219 0.000 1.141 245 H CB 0.477 30.316 29.762 0.128 0.000 1.550 245 H HN 0.558 nan 8.280 nan 0.000 0.547 246 S N -0.746 115.133 115.700 0.299 0.000 2.694 246 S HA 0.200 4.670 4.470 0.000 0.000 0.273 246 S C 0.809 175.498 174.600 0.149 0.000 1.180 246 S CA -0.074 58.242 58.200 0.193 0.000 0.864 246 S CB 1.374 64.688 63.200 0.190 0.000 1.198 246 S HN 0.084 nan 8.310 nan 0.000 0.499 247 S N -0.186 115.560 115.700 0.076 0.000 2.527 247 S HA 0.201 4.671 4.470 0.000 0.000 0.227 247 S C 1.172 175.784 174.600 0.020 0.000 1.059 247 S CA 0.538 58.747 58.200 0.015 0.000 0.919 247 S CB -0.653 62.529 63.200 -0.030 0.000 0.805 247 S HN 0.618 nan 8.310 nan 0.000 0.500 248 E N 2.197 122.436 120.200 0.065 0.000 2.118 248 E HA -0.096 4.254 4.350 0.000 0.000 0.195 248 E C 1.867 178.502 176.600 0.059 0.000 0.992 248 E CA 1.410 57.856 56.400 0.076 0.000 0.804 248 E CB -0.307 29.472 29.700 0.132 0.000 0.741 248 E HN 0.807 nan 8.360 nan 0.000 0.458 249 E N 0.283 120.568 120.200 0.141 0.000 2.106 249 E HA -0.148 4.202 4.350 0.000 0.000 0.192 249 E C 1.810 178.413 176.600 0.005 0.000 0.984 249 E CA 1.128 57.606 56.400 0.131 0.000 0.806 249 E CB 0.176 30.145 29.700 0.449 0.000 0.750 249 E HN 0.113 nan 8.360 nan 0.000 0.458 250 V N 1.732 121.543 119.914 -0.171 0.000 2.427 250 V HA -0.223 3.897 4.120 0.000 0.000 0.248 250 V C 1.888 177.825 176.094 -0.261 0.000 1.051 250 V CA 1.843 63.786 62.300 -0.594 0.000 1.048 250 V CB -0.538 31.032 31.823 -0.422 0.000 0.666 250 V HN 0.271 nan 8.190 nan 0.000 0.456 251 D N -0.072 120.250 120.400 -0.131 0.000 2.088 251 D HA -0.215 4.425 4.640 0.000 0.000 0.191 251 D C 1.909 178.134 176.300 -0.125 0.000 0.992 251 D CA 1.748 55.692 54.000 -0.093 0.000 0.831 251 D CB -0.414 40.362 40.800 -0.041 0.000 0.973 251 D HN 0.401 nan 8.370 nan 0.000 0.447 252 F N 1.883 121.627 119.950 -0.342 0.000 2.032 252 F HA -0.320 4.207 4.527 0.000 0.000 0.297 252 F C 2.327 177.915 175.800 -0.352 0.000 1.125 252 F CA 1.579 59.302 58.000 -0.461 0.000 1.202 252 F CB -0.685 37.708 39.000 -1.011 0.000 0.958 252 F HN -0.169 nan 8.300 nan 0.000 0.491 253 V N 0.142 119.856 119.914 -0.333 0.000 2.439 253 V HA -0.361 3.760 4.120 0.000 0.000 0.253 253 V C 2.336 178.261 176.094 -0.283 0.000 1.074 253 V CA 1.762 63.897 62.300 -0.274 0.000 1.076 253 V CB -0.978 30.969 31.823 0.206 0.000 0.664 253 V HN 0.422 nan 8.190 nan 0.000 0.461 254 V N 0.380 120.155 119.914 -0.231 0.000 2.453 254 V HA -0.138 3.982 4.120 0.000 0.000 0.247 254 V C 2.321 178.276 176.094 -0.232 0.000 1.048 254 V CA 1.730 63.923 62.300 -0.177 0.000 1.049 254 V CB -0.675 31.078 31.823 -0.117 0.000 0.672 254 V HN 0.744 nan 8.190 nan 0.000 0.457 255 S N -0.448 115.067 115.700 -0.307 0.000 2.889 255 S HA -0.063 4.407 4.470 0.000 0.000 0.235 255 S C 1.274 175.655 174.600 -0.366 0.000 0.978 255 S CA 0.732 58.753 58.200 -0.299 0.000 1.010 255 S CB -0.256 62.770 63.200 -0.290 0.000 0.799 255 S HN 0.540 nan 8.310 nan 0.000 0.534 256 K N -0.195 119.988 120.400 -0.362 0.000 2.598 256 K HA 0.120 4.440 4.320 0.000 0.000 0.214 256 K C 1.694 178.147 176.600 -0.244 0.000 1.575 256 K CA 1.178 57.265 56.287 -0.332 0.000 1.042 256 K CB 0.185 32.426 32.500 -0.432 0.000 1.338 256 K HN 0.589 nan 8.250 nan 0.000 0.590 257 T N -2.098 112.330 114.554 -0.210 0.000 3.046 257 T HA 0.053 4.403 4.350 0.000 0.000 0.242 257 T C 2.050 176.659 174.700 -0.151 0.000 1.018 257 T CA 1.015 63.009 62.100 -0.175 0.000 1.131 257 T CB 0.011 68.803 68.868 -0.126 0.000 0.904 257 T HN -0.074 nan 8.240 nan 0.000 0.459 258 S N 2.831 118.454 115.700 -0.128 0.000 2.392 258 S HA -0.036 4.434 4.470 0.000 0.000 0.232 258 S C -0.671 173.863 174.600 -0.111 0.000 1.041 258 S CA 1.559 59.703 58.200 -0.095 0.000 1.026 258 S CB -1.132 62.017 63.200 -0.085 0.000 0.845 258 S HN 0.452 nan 8.310 nan 0.000 0.465 259 P HA 0.068 nan 4.420 nan 0.000 0.212 259 P C 1.222 178.440 177.300 -0.137 0.000 1.179 259 P CA 0.715 63.739 63.100 -0.126 0.000 0.898 259 P CB 0.001 31.623 31.700 -0.129 0.000 0.775 260 I N -0.781 119.694 120.570 -0.159 0.000 3.780 260 I HA -0.133 4.037 4.170 0.000 0.000 0.123 260 I C 0.826 176.827 176.117 -0.193 0.000 1.013 260 I CA 0.157 61.352 61.300 -0.174 0.000 1.344 260 I CB -1.276 36.601 38.000 -0.206 0.000 1.195 260 I HN -0.221 nan 8.210 nan 0.000 0.453 261 L N 2.812 123.874 121.223 -0.268 0.000 2.841 261 L HA -0.149 4.191 4.340 0.000 0.000 0.282 261 L C 1.359 178.125 176.870 -0.173 0.000 1.130 261 L CA 0.020 54.686 54.840 -0.289 0.000 0.996 261 L CB -0.498 41.259 42.059 -0.504 0.000 1.364 261 L HN 0.390 nan 8.230 nan 0.000 0.466 262 K N 2.306 122.619 120.400 -0.145 0.000 1.965 262 K HA 0.016 4.336 4.320 0.000 0.000 0.214 262 K C 0.490 177.053 176.600 -0.062 0.000 1.042 262 K CA 1.528 57.708 56.287 -0.180 0.000 0.950 262 K CB -0.057 32.276 32.500 -0.279 0.000 0.733 262 K HN 0.626 nan 8.250 nan 0.000 0.441 263 H N 0.106 119.104 119.070 -0.121 0.000 2.887 263 H HA 0.206 4.762 4.556 0.000 0.000 0.300 263 H C -0.675 174.509 175.328 -0.240 0.000 1.038 263 H CA -0.600 55.338 56.048 -0.182 0.000 1.352 263 H CB 1.341 31.016 29.762 -0.146 0.000 1.473 263 H HN 0.166 nan 8.280 nan 0.000 0.503 264 D N 1.644 121.874 120.400 -0.282 0.000 4.630 264 D HA 0.279 4.919 4.640 0.000 0.000 0.339 264 D C -1.473 174.285 176.300 -0.904 0.000 1.710 264 D CA -0.198 53.533 54.000 -0.449 0.000 0.986 264 D CB 1.126 41.962 40.800 0.061 0.000 1.495 264 D HN 0.171 nan 8.370 nan 0.000 0.670 265 F N 0.020 120.017 119.950 0.077 0.000 2.654 265 F HA 0.508 5.035 4.527 0.000 0.000 0.308 265 F C -0.571 175.229 175.800 -0.000 0.000 1.108 265 F CA -0.948 57.040 58.000 -0.019 0.000 0.957 265 F CB 1.830 40.736 39.000 -0.156 0.000 1.309 265 F HN 0.096 nan 8.300 nan 0.000 0.446 266 V N -1.500 118.538 119.914 0.207 0.000 2.588 266 V HA 0.573 4.693 4.120 0.000 0.000 0.304 266 V C -1.051 175.141 176.094 0.163 0.000 1.042 266 V CA -1.383 61.022 62.300 0.174 0.000 0.877 266 V CB 1.274 33.214 31.823 0.195 0.000 0.996 266 V HN 0.782 nan 8.190 nan 0.000 0.425 267 W N 4.462 125.853 121.300 0.152 0.000 2.158 267 W HA 0.616 5.276 4.660 0.000 0.000 0.339 267 W C 0.428 176.987 176.519 0.066 0.000 1.294 267 W CA -0.587 56.828 57.345 0.116 0.000 1.231 267 W CB 0.934 30.433 29.460 0.064 0.000 1.143 267 W HN 0.783 nan 8.180 nan 0.000 0.571 268 M N 1.081 120.925 119.600 0.407 0.000 2.727 268 M HA 0.663 5.144 4.480 0.000 0.000 0.300 268 M C 0.601 177.069 176.300 0.280 0.000 1.246 268 M CA -1.000 54.389 55.300 0.149 0.000 0.835 268 M CB 1.334 33.908 32.600 -0.043 0.000 1.755 268 M HN 0.474 nan 8.290 nan 0.000 0.473 269 G N 1.878 110.757 108.800 0.133 0.000 3.263 269 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 269 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 269 G C -0.485 174.557 174.900 0.236 0.000 0.982 269 G CA -0.180 45.090 45.100 0.283 0.000 1.897 269 G HN 0.518 nan 8.290 nan 0.000 0.624 270 L N 1.983 123.311 121.223 0.175 0.000 2.401 270 L HA 0.320 4.660 4.340 0.000 0.000 0.263 270 L C 0.015 176.579 176.870 -0.511 0.000 1.004 270 L CA -0.559 54.208 54.840 -0.121 0.000 0.881 270 L CB 1.507 43.520 42.059 -0.077 0.000 1.219 270 L HN 0.279 nan 8.230 nan 0.000 0.441 271 S N 0.645 115.871 115.700 -0.789 0.000 2.638 271 S HA 0.374 4.844 4.470 0.000 0.000 0.298 271 S C 0.293 174.490 174.600 -0.672 0.000 1.111 271 S CA -0.800 56.690 58.200 -1.183 0.000 1.027 271 S CB 1.613 63.685 63.200 -1.879 0.000 1.064 271 S HN 0.645 nan 8.310 nan 0.000 0.525 272 N N 0.051 118.397 118.700 -0.589 0.000 2.691 272 N HA -0.162 4.578 4.740 0.000 0.000 0.277 272 N C 0.318 175.605 175.510 -0.370 0.000 1.029 272 N CA 0.736 53.555 53.050 -0.385 0.000 0.798 272 N CB -1.119 37.186 38.487 -0.304 0.000 0.922 272 N HN 1.004 nan 8.380 nan 0.000 0.562 273 V N -2.259 117.356 119.914 -0.498 0.000 3.416 273 V HA 0.316 4.436 4.120 0.000 0.000 0.334 273 V C 0.909 176.644 176.094 -0.599 0.000 1.271 273 V CA 0.373 62.313 62.300 -0.600 0.000 1.274 273 V CB -1.184 30.154 31.823 -0.809 0.000 1.153 273 V HN 0.549 nan 8.190 nan 0.000 0.433 274 W N -1.612 119.593 121.300 -0.158 0.000 2.079 274 W HA 0.410 5.070 4.660 0.000 0.000 0.285 274 W C 1.742 178.120 176.519 -0.235 0.000 0.891 274 W CA -0.608 56.640 57.345 -0.162 0.000 1.308 274 W CB 0.534 29.907 29.460 -0.145 0.000 1.047 274 W HN 0.083 nan 8.180 nan 0.000 0.522 275 N N 1.097 119.753 118.700 -0.073 0.000 2.368 275 N HA -0.089 4.651 4.740 0.000 0.000 0.176 275 N C 1.541 176.950 175.510 -0.169 0.000 1.021 275 N CA 1.185 54.101 53.050 -0.224 0.000 0.888 275 N CB 0.097 38.422 38.487 -0.270 0.000 0.995 275 N HN 0.336 nan 8.380 nan 0.000 0.437 276 E N 0.085 120.223 120.200 -0.104 0.000 2.482 276 E HA 0.023 4.373 4.350 0.000 0.000 0.196 276 E C 0.566 177.145 176.600 -0.036 0.000 1.047 276 E CA -0.001 56.357 56.400 -0.071 0.000 0.869 276 E CB -0.286 29.375 29.700 -0.064 0.000 0.836 276 E HN 0.154 nan 8.360 nan 0.000 0.520 277 C N 1.980 121.273 119.300 -0.013 0.000 2.727 277 C HA 0.450 4.910 4.460 0.000 0.000 0.401 277 C C 1.065 176.051 174.990 -0.006 0.000 1.294 277 C CA -0.566 58.463 59.018 0.018 0.000 2.134 277 C CB 0.129 27.911 27.740 0.070 0.000 2.724 277 C HN 0.431 nan 8.230 nan 0.000 0.677 278 A N 2.193 125.014 122.820 0.002 0.000 2.331 278 A HA 0.611 4.931 4.320 0.000 0.000 0.283 278 A C -0.191 177.382 177.584 -0.018 0.000 1.142 278 A CA -0.343 51.692 52.037 -0.003 0.000 0.812 278 A CB 0.276 19.278 19.000 0.004 0.000 1.074 278 A HN 0.910 nan 8.150 nan 0.000 0.497 279 K N 1.693 122.077 120.400 -0.028 0.000 2.422 279 K HA 0.612 4.932 4.320 0.000 0.000 0.251 279 K C -1.249 175.286 176.600 -0.108 0.000 0.933 279 K CA -0.498 55.745 56.287 -0.074 0.000 0.798 279 K CB 2.525 34.984 32.500 -0.069 0.000 1.238 279 K HN 0.746 nan 8.250 nan 0.000 0.428 280 E N 0.641 120.759 120.200 -0.136 0.000 2.317 280 E HA 0.311 4.661 4.350 0.000 0.000 0.270 280 E C -1.545 174.988 176.600 -0.112 0.000 0.885 280 E CA -0.663 55.679 56.400 -0.096 0.000 0.760 280 E CB 1.600 31.299 29.700 -0.003 0.000 1.227 280 E HN 0.360 nan 8.360 nan 0.000 0.434 281 W N 2.359 123.677 121.300 0.030 0.000 2.335 281 W HA 0.104 4.764 4.660 0.000 0.000 0.306 281 W C 1.463 177.991 176.519 0.015 0.000 1.216 281 W CA -0.231 57.127 57.345 0.022 0.000 1.237 281 W CB 1.234 30.705 29.460 0.019 0.000 1.243 281 W HN 0.681 nan 8.180 nan 0.000 0.493 282 S N 0.393 116.271 115.700 0.298 0.000 2.493 282 S HA -0.275 4.195 4.470 0.000 0.000 0.243 282 S C 1.121 175.801 174.600 0.133 0.000 0.991 282 S CA 1.773 60.072 58.200 0.165 0.000 0.957 282 S CB -0.222 63.054 63.200 0.128 0.000 0.756 282 S HN 0.637 nan 8.310 nan 0.000 0.521 283 D N -0.433 120.057 120.400 0.150 0.000 2.340 283 D HA 0.281 4.921 4.640 0.000 0.000 0.217 283 D C 1.448 177.792 176.300 0.074 0.000 1.081 283 D CA 0.511 54.555 54.000 0.072 0.000 0.842 283 D CB -0.522 40.283 40.800 0.009 0.000 0.934 283 D HN 0.550 nan 8.370 nan 0.000 0.511 284 G N -0.149 108.726 108.800 0.124 0.000 2.225 284 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 284 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 284 G C 0.616 175.592 174.900 0.127 0.000 0.988 284 G CA 0.392 45.557 45.100 0.108 0.000 0.625 284 G HN 0.478 nan 8.290 nan 0.000 0.527 285 T N 2.370 116.998 114.554 0.123 0.000 2.939 285 T HA 0.371 4.721 4.350 0.000 0.000 0.319 285 T C 0.880 175.728 174.700 0.246 0.000 1.082 285 T CA 0.946 63.102 62.100 0.092 0.000 1.133 285 T CB 0.513 69.310 68.868 -0.118 0.000 1.019 285 T HN 0.745 nan 8.240 nan 0.000 0.548 286 K N 1.989 122.500 120.400 0.185 0.000 2.249 286 K HA 0.353 4.674 4.320 0.000 0.000 0.280 286 K C -0.305 176.490 176.600 0.326 0.000 1.033 286 K CA -0.933 55.480 56.287 0.211 0.000 0.946 286 K CB 0.525 33.099 32.500 0.122 0.000 1.005 286 K HN 0.266 nan 8.250 nan 0.000 0.469 287 L N 3.499 124.896 121.223 0.290 0.000 2.395 287 L HA 0.088 4.428 4.340 0.000 0.000 0.268 287 L C -0.077 176.900 176.870 0.180 0.000 1.223 287 L CA 0.625 55.620 54.840 0.259 0.000 1.093 287 L CB -0.612 41.465 42.059 0.030 0.000 1.349 287 L HN 0.886 nan 8.230 nan 0.000 0.427 288 D N 1.780 122.306 120.400 0.210 0.000 2.463 288 D HA -0.013 4.628 4.640 0.000 0.000 0.237 288 D C -0.065 176.314 176.300 0.132 0.000 1.013 288 D CA 0.263 54.347 54.000 0.141 0.000 0.910 288 D CB 0.208 41.082 40.800 0.124 0.000 1.080 288 D HN 0.429 nan 8.370 nan 0.000 0.498 289 Y N 1.360 121.690 120.300 0.051 0.000 2.299 289 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 289 Y C -0.872 174.974 175.900 -0.090 0.000 1.164 289 Y CA -0.238 57.855 58.100 -0.012 0.000 1.234 289 Y CB 0.671 39.129 38.460 -0.003 0.000 1.219 289 Y HN -0.326 nan 8.280 nan 0.000 0.497 290 K N 5.119 124.957 120.400 -0.937 0.000 2.601 290 K HA 0.617 4.937 4.320 0.000 0.000 0.249 290 K C -1.403 174.425 176.600 -1.287 0.000 0.966 290 K CA -0.772 54.844 56.287 -1.118 0.000 0.827 290 K CB 1.809 33.678 32.500 -1.051 0.000 1.178 290 K HN 0.638 nan 8.250 nan 0.000 0.437 291 A N 3.644 125.837 122.820 -1.046 0.000 3.232 291 A HA 0.258 4.578 4.320 0.000 0.000 0.312 291 A C -0.875 176.516 177.584 -0.322 0.000 1.185 291 A CA -0.786 50.908 52.037 -0.572 0.000 1.011 291 A CB -0.409 18.460 19.000 -0.217 0.000 1.096 291 A HN 0.747 nan 8.150 nan 0.000 0.543 292 W N 0.636 121.887 121.300 -0.083 0.000 2.274 292 W HA 0.095 4.755 4.660 0.000 0.000 0.345 292 W C 1.650 178.157 176.519 -0.019 0.000 1.265 292 W CA 0.211 57.528 57.345 -0.046 0.000 1.293 292 W CB 0.528 29.960 29.460 -0.046 0.000 1.175 292 W HN 0.689 nan 8.180 nan 0.000 0.577 293 S N 1.362 117.225 115.700 0.271 0.000 2.419 293 S HA 0.016 4.486 4.470 0.000 0.000 0.233 293 S C 1.707 176.384 174.600 0.128 0.000 1.016 293 S CA 0.779 59.071 58.200 0.153 0.000 0.974 293 S CB -0.486 62.787 63.200 0.123 0.000 0.786 293 S HN 1.452 nan 8.310 nan 0.000 0.492 294 G N 0.227 109.115 108.800 0.146 0.000 2.175 294 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 294 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 294 G C -0.138 174.800 174.900 0.063 0.000 0.982 294 G CA 0.289 45.447 45.100 0.097 0.000 0.641 294 G HN 0.725 nan 8.290 nan 0.000 0.527 295 Q N 0.098 119.939 119.800 0.068 0.000 2.199 295 Q HA 0.677 5.018 4.340 0.000 0.000 0.232 295 Q C -0.164 175.858 176.000 0.036 0.000 0.969 295 Q CA 0.109 55.946 55.803 0.057 0.000 0.925 295 Q CB 1.361 30.143 28.738 0.073 0.000 1.198 295 Q HN 0.594 nan 8.270 nan 0.000 0.494 296 S N 1.340 117.061 115.700 0.035 0.000 2.592 296 S HA 0.327 4.797 4.470 0.000 0.000 0.275 296 S C -1.932 172.668 174.600 0.000 0.000 1.169 296 S CA -0.832 57.364 58.200 -0.006 0.000 0.958 296 S CB 1.128 64.286 63.200 -0.070 0.000 1.095 296 S HN 0.596 nan 8.310 nan 0.000 0.471 297 D N 1.906 122.303 120.400 -0.004 0.000 2.326 297 D HA 0.795 5.435 4.640 0.000 0.000 0.248 297 D C -0.469 175.705 176.300 -0.210 0.000 1.001 297 D CA -0.153 53.833 54.000 -0.024 0.000 0.961 297 D CB 1.631 42.496 40.800 0.109 0.000 1.183 297 D HN 0.663 nan 8.370 nan 0.000 0.502 298 c N 0.295 118.839 118.600 -0.093 0.000 3.171 298 c HA 0.511 5.081 4.570 0.000 0.000 0.308 298 c C -0.734 173.430 174.090 0.123 0.000 1.334 298 c CA -0.807 55.423 56.329 -0.165 0.000 1.473 298 c CB 1.432 43.676 42.510 -0.444 0.000 1.866 298 c HN 0.422 nan 8.230 nan 0.000 0.465 299 I N 2.315 122.947 120.570 0.104 0.000 2.488 299 I HA 0.551 4.721 4.170 0.000 0.000 0.299 299 I C 0.849 177.107 176.117 0.236 0.000 0.984 299 I CA 0.370 61.745 61.300 0.125 0.000 1.250 299 I CB 1.355 39.372 38.000 0.030 0.000 1.389 299 I HN 1.011 nan 8.210 nan 0.000 0.488 300 T N 0.867 115.427 114.554 0.010 0.000 2.572 300 T HA 0.703 5.053 4.350 0.000 0.000 0.244 300 T C -0.283 174.337 174.700 -0.133 0.000 0.860 300 T CA -0.849 61.206 62.100 -0.076 0.000 1.125 300 T CB 1.802 70.462 68.868 -0.347 0.000 1.491 300 T HN 0.595 nan 8.240 nan 0.000 0.532 301 S N -0.642 115.056 115.700 -0.005 0.000 2.583 301 S HA 0.326 4.796 4.470 0.000 0.000 0.294 301 S C -1.505 173.334 174.600 0.397 0.000 1.121 301 S CA -0.811 57.446 58.200 0.095 0.000 0.910 301 S CB 0.865 64.004 63.200 -0.102 0.000 1.102 301 S HN 0.820 nan 8.310 nan 0.000 0.451 302 K N 2.212 122.895 120.400 0.472 0.000 2.511 302 K HA 0.011 4.331 4.320 0.000 0.000 0.280 302 K C 1.262 177.928 176.600 0.110 0.000 1.008 302 K CA 0.553 57.046 56.287 0.344 0.000 1.050 302 K CB 0.475 33.101 32.500 0.210 0.000 0.889 302 K HN 0.685 nan 8.250 nan 0.000 0.484 303 T N 1.800 116.336 114.554 -0.030 0.000 3.163 303 T HA -0.037 4.313 4.350 0.000 0.000 0.260 303 T C 0.982 175.663 174.700 -0.032 0.000 1.156 303 T CA 1.428 63.512 62.100 -0.027 0.000 1.072 303 T CB 0.087 68.918 68.868 -0.063 0.000 0.937 303 T HN 0.656 nan 8.240 nan 0.000 0.528 304 T N -0.200 114.340 114.554 -0.022 0.000 3.044 304 T HA 0.226 4.576 4.350 0.000 0.000 0.237 304 T C 0.437 175.134 174.700 -0.005 0.000 1.001 304 T CA -0.011 62.087 62.100 -0.004 0.000 1.160 304 T CB 0.097 68.954 68.868 -0.017 0.000 0.889 304 T HN 0.257 nan 8.240 nan 0.000 0.442 305 D N 0.459 120.869 120.400 0.017 0.000 2.592 305 D HA 0.400 5.040 4.640 0.000 0.000 0.259 305 D C 0.067 176.406 176.300 0.065 0.000 1.144 305 D CA -0.743 53.275 54.000 0.030 0.000 1.080 305 D CB 0.763 41.585 40.800 0.037 0.000 1.225 305 D HN 0.072 nan 8.370 nan 0.000 0.619 306 N N -0.128 118.611 118.700 0.065 0.000 2.322 306 N HA 0.002 4.742 4.740 0.000 0.000 0.216 306 N C -0.115 175.531 175.510 0.227 0.000 1.144 306 N CA -0.130 52.995 53.050 0.124 0.000 0.830 306 N CB 0.656 39.154 38.487 0.019 0.000 1.034 306 N HN 0.280 nan 8.380 nan 0.000 0.484 307 Q N 0.849 120.790 119.800 0.236 0.000 2.293 307 Q HA 0.106 4.447 4.340 0.000 0.000 0.251 307 Q C -1.332 174.997 176.000 0.549 0.000 0.930 307 Q CA -0.366 55.590 55.803 0.255 0.000 0.893 307 Q CB 0.726 29.558 28.738 0.156 0.000 1.215 307 Q HN 0.131 nan 8.270 nan 0.000 0.425 308 W N 3.919 125.227 121.300 0.014 0.000 2.666 308 W HA 0.577 5.237 4.660 0.000 0.000 0.334 308 W C -1.180 175.324 176.519 -0.025 0.000 1.051 308 W CA -0.680 56.672 57.345 0.012 0.000 1.224 308 W CB 0.915 30.393 29.460 0.030 0.000 1.405 308 W HN 0.541 nan 8.180 nan 0.000 0.513 309 L N 2.022 123.303 121.223 0.097 0.000 2.409 309 L HA 0.527 4.867 4.340 0.000 0.000 0.262 309 L C 0.198 177.048 176.870 -0.034 0.000 0.992 309 L CA -0.795 54.033 54.840 -0.020 0.000 0.817 309 L CB 2.314 44.242 42.059 -0.219 0.000 1.350 309 L HN 0.375 nan 8.230 nan 0.000 0.411 310 S N 2.111 117.828 115.700 0.029 0.000 2.404 310 S HA 0.790 5.261 4.470 0.000 0.000 0.309 310 S C -0.451 174.181 174.600 0.053 0.000 1.076 310 S CA -0.747 57.488 58.200 0.058 0.000 1.095 310 S CB 0.184 63.490 63.200 0.177 0.000 0.972 310 S HN 0.517 nan 8.310 nan 0.000 0.484 311 M N 2.020 121.636 119.600 0.026 0.000 2.724 311 M HA 0.442 4.922 4.480 0.000 0.000 0.310 311 M C -0.023 176.358 176.300 0.136 0.000 1.217 311 M CA -0.918 54.395 55.300 0.022 0.000 0.894 311 M CB 0.936 33.460 32.600 -0.128 0.000 1.719 311 M HN 0.545 nan 8.290 nan 0.000 0.479 312 D N 0.360 120.838 120.400 0.129 0.000 2.548 312 D HA -0.082 4.558 4.640 0.000 0.000 0.231 312 D C 0.345 176.799 176.300 0.257 0.000 1.142 312 D CA 0.338 54.430 54.000 0.154 0.000 0.866 312 D CB 1.166 42.038 40.800 0.120 0.000 1.190 312 D HN 0.732 nan 8.370 nan 0.000 0.469 313 c N 2.612 121.319 118.600 0.179 0.000 2.522 313 c HA -0.011 4.559 4.570 0.000 0.000 0.271 313 c C 2.312 176.508 174.090 0.175 0.000 1.425 313 c CA 0.861 57.283 56.329 0.155 0.000 1.751 313 c CB -1.463 41.000 42.510 -0.079 0.000 1.775 313 c HN 0.637 nan 8.230 nan 0.000 0.557 314 S N 0.059 115.868 115.700 0.181 0.000 2.517 314 S HA 0.079 4.549 4.470 0.000 0.000 0.214 314 S C 0.862 175.590 174.600 0.213 0.000 0.991 314 S CA 0.511 58.806 58.200 0.158 0.000 0.906 314 S CB -0.512 62.748 63.200 0.100 0.000 0.789 314 S HN 0.695 nan 8.310 nan 0.000 0.513 315 S N 1.705 117.565 115.700 0.267 0.000 2.611 315 S HA 0.278 4.748 4.470 0.000 0.000 0.252 315 S C -0.316 174.468 174.600 0.307 0.000 1.369 315 S CA -0.373 57.962 58.200 0.225 0.000 0.975 315 S CB 0.024 63.321 63.200 0.161 0.000 0.937 315 S HN 0.433 nan 8.310 nan 0.000 0.584 316 K N 0.803 121.303 120.400 0.166 0.000 2.244 316 K HA 0.579 4.899 4.320 0.000 0.000 0.260 316 K C -0.376 176.212 176.600 -0.019 0.000 0.951 316 K CA -0.804 55.573 56.287 0.150 0.000 0.826 316 K CB 1.213 33.744 32.500 0.052 0.000 1.108 316 K HN 0.455 nan 8.250 nan 0.000 0.433 317 R N 1.437 121.923 120.500 -0.025 0.000 2.831 317 R HA 0.338 4.678 4.340 0.000 0.000 0.266 317 R C -0.862 175.354 176.300 -0.139 0.000 1.051 317 R CA -1.047 54.844 56.100 -0.347 0.000 0.943 317 R CB 0.295 29.959 30.300 -1.061 0.000 1.228 317 R HN 0.423 nan 8.270 nan 0.000 0.467 318 Y N -0.109 120.180 120.300 -0.019 0.000 2.379 318 Y HA 0.191 4.741 4.550 0.000 0.000 0.337 318 Y C 0.814 176.833 175.900 0.198 0.000 1.238 318 Y CA 0.016 58.172 58.100 0.093 0.000 1.405 318 Y CB 0.712 39.203 38.460 0.053 0.000 1.310 318 Y HN 0.067 nan 8.280 nan 0.000 0.569 319 V N 3.231 123.430 119.914 0.474 0.000 2.547 319 V HA 0.571 4.691 4.120 0.000 0.000 0.299 319 V C -0.739 175.583 176.094 0.379 0.000 1.040 319 V CA -0.843 61.720 62.300 0.439 0.000 0.913 319 V CB 1.764 33.883 31.823 0.493 0.000 0.992 319 V HN 0.461 nan 8.190 nan 0.000 0.449 320 V N 3.278 123.368 119.914 0.294 0.000 2.567 320 V HA 0.390 4.511 4.120 0.000 0.000 0.298 320 V C -0.387 175.825 176.094 0.196 0.000 1.047 320 V CA -0.492 61.938 62.300 0.215 0.000 0.880 320 V CB 1.634 33.568 31.823 0.185 0.000 1.009 320 V HN 1.000 nan 8.190 nan 0.000 0.429 321 c N 3.929 122.669 118.600 0.233 0.000 2.401 321 c HA 0.896 5.466 4.570 0.000 0.000 0.356 321 c C 0.057 174.321 174.090 0.289 0.000 1.192 321 c CA -0.756 55.718 56.329 0.242 0.000 2.028 321 c CB 1.623 44.331 42.510 0.332 0.000 2.344 321 c HN 0.982 nan 8.230 nan 0.000 0.525 322 K N 0.733 121.265 120.400 0.220 0.000 2.551 322 K HA 0.742 5.062 4.320 0.000 0.000 0.269 322 K C -1.705 174.973 176.600 0.130 0.000 0.949 322 K CA -0.341 55.957 56.287 0.018 0.000 0.849 322 K CB 1.999 34.309 32.500 -0.316 0.000 1.411 322 K HN 0.838 nan 8.250 nan 0.000 0.432 323 F N -0.708 119.155 119.950 -0.146 0.000 2.770 323 F HA 0.303 4.830 4.527 0.000 0.000 0.313 323 F C -1.764 173.949 175.800 -0.144 0.000 1.154 323 F CA -1.027 56.891 58.000 -0.136 0.000 0.923 323 F CB 1.409 40.229 39.000 -0.301 0.000 1.301 323 F HN 0.425 nan 8.300 nan 0.000 0.449 324 Q N 2.539 122.337 119.800 -0.003 0.000 2.279 324 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 324 Q C -0.011 175.876 176.000 -0.188 0.000 0.937 324 Q CA -0.302 55.285 55.803 -0.361 0.000 0.933 324 Q CB 1.691 30.225 28.738 -0.341 0.000 1.189 324 Q HN 1.009 nan 8.270 nan 0.000 0.417 325 A N 0.000 122.615 122.820 -0.342 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 325 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486