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 3p7g_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGXEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPSE PSAWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 198 G C 0.000 175.029 174.900 0.214 0.000 0.946 198 G CA 0.000 45.215 45.100 0.192 0.000 0.502 199 W N 2.133 123.615 121.300 0.303 0.000 2.253 199 W HA 0.570 5.231 4.660 0.002 0.000 0.322 199 W C 0.618 177.437 176.519 0.501 0.000 1.342 199 W CA -0.296 57.300 57.345 0.418 0.000 1.218 199 W CB 0.781 30.440 29.460 0.332 0.000 1.205 199 W HN -0.106 nan 8.180 nan 0.000 0.551 200 K N 3.031 123.885 120.400 0.757 0.000 2.159 200 K HA 0.321 4.643 4.320 0.003 0.000 0.266 200 K C -1.256 175.787 176.600 0.738 0.000 0.975 200 K CA -1.161 55.524 56.287 0.662 0.000 0.865 200 K CB 1.624 34.450 32.500 0.544 0.000 1.087 200 K HN 0.365 nan 8.250 nan 0.000 0.446 201 Y N 2.996 123.493 120.300 0.329 0.000 2.330 201 Y HA 0.475 5.027 4.550 0.003 0.000 0.336 201 Y C -1.438 174.441 175.900 -0.035 0.000 1.036 201 Y CA -1.247 56.820 58.100 -0.054 0.000 1.125 201 Y CB 0.745 39.026 38.460 -0.298 0.000 1.194 201 Y HN 0.557 nan 8.280 nan 0.000 0.469 202 F N 6.184 125.480 119.950 -1.090 0.000 2.630 202 F HA 0.341 4.870 4.527 0.003 0.000 0.325 202 F C -0.619 174.624 175.800 -0.928 0.000 1.184 202 F CA -1.359 55.986 58.000 -1.091 0.000 1.011 202 F CB 1.108 39.198 39.000 -1.518 0.000 1.268 202 F HN 0.634 nan 8.300 nan 0.000 0.480 203 K N 4.962 124.501 120.400 -1.435 0.000 3.490 203 K HA -0.180 4.142 4.320 0.003 0.000 0.273 203 K C 0.860 177.127 176.600 -0.555 0.000 0.916 203 K CA 1.073 56.794 56.287 -0.942 0.000 0.718 203 K CB -1.544 30.299 32.500 -1.094 0.000 1.477 203 K HN 1.520 nan 8.250 nan 0.000 0.452 204 G N -0.664 107.836 108.800 -0.500 0.000 2.176 204 G HA2 -0.266 3.696 3.960 0.003 0.000 0.253 204 G HA3 -0.266 3.696 3.960 0.003 0.000 0.253 204 G C -0.183 174.692 174.900 -0.041 0.000 0.979 204 G CA 0.196 45.259 45.100 -0.062 0.000 0.641 204 G HN 0.447 nan 8.290 nan 0.000 0.530 205 N N -0.533 118.010 118.700 -0.262 0.000 2.240 205 N HA 0.708 5.450 4.740 0.003 0.000 0.302 205 N C -1.228 174.150 175.510 -0.220 0.000 1.106 205 N CA -0.368 52.572 53.050 -0.184 0.000 0.778 205 N CB 1.436 39.760 38.487 -0.273 0.000 1.431 205 N HN 0.007 nan 8.380 nan 0.000 0.479 206 F N 1.118 121.103 119.950 0.058 0.000 2.450 206 F HA 0.462 4.991 4.527 0.004 0.000 0.332 206 F C -0.323 175.663 175.800 0.310 0.000 1.093 206 F CA -0.403 57.798 58.000 0.337 0.000 1.003 206 F CB 1.009 40.213 39.000 0.339 0.000 1.151 206 F HN 0.311 nan 8.300 nan 0.000 0.474 207 Y N 1.488 122.309 120.300 0.869 0.000 2.425 207 Y HA 0.378 4.930 4.550 0.004 0.000 0.344 207 Y C -1.219 174.858 175.900 0.295 0.000 0.969 207 Y CA -1.186 57.254 58.100 0.567 0.000 1.052 207 Y CB 1.708 40.462 38.460 0.490 0.000 1.215 207 Y HN 0.482 nan 8.280 nan 0.000 0.451 208 Y N 3.816 123.960 120.300 -0.258 0.000 2.345 208 Y HA 0.537 5.090 4.550 0.004 0.000 0.331 208 Y C -1.650 174.001 175.900 -0.414 0.000 0.959 208 Y CA -1.566 56.133 58.100 -0.667 0.000 1.204 208 Y CB 0.457 38.033 38.460 -1.472 0.000 1.135 208 Y HN 0.533 nan 8.280 nan 0.000 0.477 209 F N 5.065 124.628 119.950 -0.645 0.000 2.404 209 F HA 0.271 4.800 4.527 0.004 0.000 0.358 209 F C 0.866 176.192 175.800 -0.790 0.000 1.120 209 F CA -0.518 57.130 58.000 -0.586 0.000 1.144 209 F CB 0.929 39.611 39.000 -0.530 0.000 1.133 209 F HN 0.556 nan 8.300 nan 0.000 0.495 210 S N 4.046 119.365 115.700 -0.634 0.000 2.593 210 S HA 0.284 4.756 4.470 0.003 0.000 0.269 210 S C 0.622 174.986 174.600 -0.393 0.000 1.334 210 S CA -0.648 57.085 58.200 -0.779 0.000 1.015 210 S CB 0.899 63.190 63.200 -1.515 0.000 0.912 210 S HN 0.716 nan 8.310 nan 0.000 0.541 211 L N 0.554 121.586 121.223 -0.318 0.000 2.590 211 L HA 0.453 4.795 4.340 0.003 0.000 0.227 211 L C -0.035 176.758 176.870 -0.129 0.000 1.099 211 L CA 0.215 54.952 54.840 -0.172 0.000 0.872 211 L CB -0.112 41.877 42.059 -0.118 0.000 1.088 211 L HN 0.584 nan 8.230 nan 0.000 0.479 212 I N 1.105 121.589 120.570 -0.144 0.000 2.509 212 I HA 0.336 4.508 4.170 0.003 0.000 0.293 212 I C -2.395 173.733 176.117 0.019 0.000 1.020 212 I CA -1.972 59.300 61.300 -0.047 0.000 1.088 212 I CB 2.836 40.832 38.000 -0.007 0.000 1.267 212 I HN -0.244 nan 8.210 nan 0.000 0.430 213 P HA 0.368 nan 4.420 nan 0.000 0.282 213 P C -1.391 176.045 177.300 0.226 0.000 1.249 213 P CA -0.509 62.684 63.100 0.155 0.000 0.806 213 P CB 1.412 33.139 31.700 0.045 0.000 0.984 214 K N -0.042 120.568 120.400 0.351 0.000 2.509 214 K HA 0.418 4.740 4.320 0.003 0.000 0.266 214 K C 0.059 176.880 176.600 0.369 0.000 0.987 214 K CA -0.694 55.738 56.287 0.241 0.000 0.868 214 K CB 1.684 34.226 32.500 0.070 0.000 1.421 214 K HN 0.452 nan 8.250 nan 0.000 0.444 215 T N -2.256 112.447 114.554 0.250 0.000 2.795 215 T HA -0.037 4.315 4.350 0.003 0.000 0.314 215 T C 0.983 175.726 174.700 0.072 0.000 1.069 215 T CA -0.215 62.066 62.100 0.303 0.000 1.071 215 T CB 0.427 69.411 68.868 0.193 0.000 0.988 215 T HN 0.797 nan 8.240 nan 0.000 0.543 216 W N 0.790 121.815 121.300 -0.458 0.000 2.335 216 W HA -0.194 4.468 4.660 0.003 0.000 0.311 216 W C 2.109 178.411 176.519 -0.362 0.000 1.213 216 W CA 1.302 58.068 57.345 -0.965 0.000 1.274 216 W CB -0.468 28.225 29.460 -1.278 0.000 1.148 216 W HN 0.836 nan 8.180 nan 0.000 0.498 217 Y N 0.583 120.917 120.300 0.056 0.000 2.263 217 Y HA -0.094 4.457 4.550 0.002 0.000 0.292 217 Y C 2.554 178.369 175.900 -0.142 0.000 1.130 217 Y CA 2.137 60.253 58.100 0.026 0.000 1.179 217 Y CB -0.756 37.806 38.460 0.170 0.000 0.998 217 Y HN -0.172 nan 8.280 nan 0.000 0.532 218 S N 0.127 115.710 115.700 -0.194 0.000 2.402 218 S HA -0.102 4.370 4.470 0.003 0.000 0.229 218 S C 2.248 176.601 174.600 -0.412 0.000 1.021 218 S CA 0.757 58.799 58.200 -0.262 0.000 0.974 218 S CB -0.590 62.567 63.200 -0.072 0.000 0.800 218 S HN 0.599 nan 8.310 nan 0.000 0.484 219 A N 1.786 124.259 122.820 -0.578 0.000 1.858 219 A HA -0.165 4.157 4.320 0.003 0.000 0.216 219 A C 2.044 179.128 177.584 -0.834 0.000 1.190 219 A CA 1.953 53.309 52.037 -1.136 0.000 0.617 219 A CB -0.739 17.615 19.000 -1.076 0.000 0.827 219 A HN 0.449 nan 8.150 nan 0.000 0.443 220 E N 0.212 119.945 120.200 -0.778 0.000 2.085 220 E HA -0.231 4.121 4.350 0.003 0.000 0.194 220 E C 2.105 178.440 176.600 -0.442 0.000 0.994 220 E CA 2.032 58.067 56.400 -0.608 0.000 0.801 220 E CB -0.424 28.848 29.700 -0.713 0.000 0.743 220 E HN 0.710 nan 8.360 nan 0.000 0.453 221 Q N -1.125 118.341 119.800 -0.557 0.000 2.170 221 Q HA -0.138 4.204 4.340 0.003 0.000 0.203 221 Q C 2.050 177.911 176.000 -0.232 0.000 0.976 221 Q CA 1.306 56.869 55.803 -0.400 0.000 0.858 221 Q CB -0.275 28.205 28.738 -0.429 0.000 0.907 221 Q HN 0.390 nan 8.270 nan 0.000 0.433 222 F N 0.416 120.162 119.950 -0.340 0.000 2.102 222 F HA -0.268 4.261 4.527 0.003 0.000 0.298 222 F C 2.177 177.892 175.800 -0.143 0.000 1.105 222 F CA 1.202 59.078 58.000 -0.207 0.000 1.239 222 F CB -0.253 38.632 39.000 -0.192 0.000 0.991 222 F HN 0.061 nan 8.300 nan 0.000 0.474 223 c N -0.337 118.294 118.600 0.051 0.000 2.413 223 c HA -0.165 4.407 4.570 0.003 0.000 0.276 223 c C 2.819 176.821 174.090 -0.147 0.000 1.236 223 c CA 1.109 57.464 56.329 0.044 0.000 1.735 223 c CB -1.239 41.310 42.510 0.065 0.000 2.031 223 c HN 0.420 nan 8.230 nan 0.000 0.474 224 V N 1.968 121.750 119.914 -0.220 0.000 2.392 224 V HA -0.207 3.915 4.120 0.003 0.000 0.249 224 V C 2.653 178.609 176.094 -0.230 0.000 1.059 224 V CA 2.490 64.635 62.300 -0.260 0.000 1.051 224 V CB -0.913 30.785 31.823 -0.207 0.000 0.658 224 V HN 0.794 nan 8.190 nan 0.000 0.455 225 S N 0.271 115.815 115.700 -0.260 0.000 2.442 225 S HA -0.148 4.324 4.470 0.003 0.000 0.236 225 S C 1.594 176.028 174.600 -0.277 0.000 1.007 225 S CA 0.813 58.853 58.200 -0.267 0.000 0.965 225 S CB -0.232 62.777 63.200 -0.319 0.000 0.773 225 S HN 0.505 nan 8.310 nan 0.000 0.504 226 R N 1.608 121.934 120.500 -0.290 0.000 2.609 226 R HA 0.321 4.663 4.340 0.003 0.000 0.326 226 R C -0.194 176.003 176.300 -0.171 0.000 1.090 226 R CA -0.201 55.780 56.100 -0.198 0.000 1.072 226 R CB -1.188 29.058 30.300 -0.090 0.000 1.330 226 R HN 0.401 nan 8.270 nan 0.000 0.572 227 N N 0.786 119.371 118.700 -0.191 0.000 2.740 227 N HA -0.170 4.572 4.740 0.003 0.000 0.248 227 N C -0.492 174.901 175.510 -0.194 0.000 1.062 227 N CA 1.381 54.313 53.050 -0.196 0.000 0.704 227 N CB -1.072 37.302 38.487 -0.190 0.000 0.968 227 N HN 0.536 nan 8.380 nan 0.000 0.547 228 S N -1.746 113.839 115.700 -0.192 0.000 2.840 228 S HA 0.737 5.209 4.470 0.003 0.000 0.307 228 S C -0.873 173.550 174.600 -0.295 0.000 1.180 228 S CA -0.838 57.299 58.200 -0.104 0.000 0.846 228 S CB 3.228 66.554 63.200 0.209 0.000 1.233 228 S HN 0.205 nan 8.310 nan 0.000 0.548 229 H N -0.751 118.371 119.070 0.085 0.000 2.985 229 H HA 0.465 5.023 4.556 0.004 0.000 0.360 229 H C -0.800 174.567 175.328 0.065 0.000 1.221 229 H CA -0.705 55.370 56.048 0.045 0.000 1.121 229 H CB 1.285 31.080 29.762 0.056 0.000 1.854 229 H HN 0.552 nan 8.280 nan 0.000 0.551 230 L N 1.269 122.578 121.223 0.144 0.000 2.543 230 L HA -0.043 4.299 4.340 0.003 0.000 0.285 230 L C 1.229 178.206 176.870 0.178 0.000 1.236 230 L CA 0.617 55.523 54.840 0.110 0.000 0.871 230 L CB 0.210 42.220 42.059 -0.082 0.000 1.121 230 L HN 0.500 nan 8.230 nan 0.000 0.501 231 T N 2.317 116.966 114.554 0.159 0.000 2.916 231 T HA 0.140 4.493 4.350 0.003 0.000 0.303 231 T C 0.425 175.096 174.700 -0.048 0.000 1.025 231 T CA -0.641 61.518 62.100 0.097 0.000 1.142 231 T CB 0.352 69.321 68.868 0.168 0.000 0.947 231 T HN 0.754 nan 8.240 nan 0.000 0.544 232 S N 3.184 118.692 115.700 -0.319 0.000 2.645 232 S HA 0.644 5.116 4.470 0.003 0.000 0.266 232 S C -0.527 173.573 174.600 -0.834 0.000 1.258 232 S CA -0.846 56.651 58.200 -1.173 0.000 0.990 232 S CB 1.220 63.696 63.200 -1.207 0.000 0.967 232 S HN 0.562 nan 8.310 nan 0.000 0.556 233 V N 1.410 120.685 119.914 -1.067 0.000 2.524 233 V HA 0.501 4.623 4.120 0.003 0.000 0.297 233 V C 0.578 176.663 176.094 -0.014 0.000 1.035 233 V CA -0.190 61.967 62.300 -0.239 0.000 0.867 233 V CB 1.247 33.151 31.823 0.135 0.000 1.004 233 V HN 1.188 nan 8.190 nan 0.000 0.426 234 T N -1.082 113.486 114.554 0.023 0.000 3.043 234 T HA 0.353 4.705 4.350 0.003 0.000 0.272 234 T C 0.359 175.174 174.700 0.192 0.000 0.990 234 T CA 0.392 62.568 62.100 0.125 0.000 0.897 234 T CB 0.287 69.178 68.868 0.038 0.000 1.111 234 T HN 0.899 nan 8.240 nan 0.000 0.529 235 S N -0.560 115.261 115.700 0.202 0.000 2.588 235 S HA 0.451 4.923 4.470 0.003 0.000 0.269 235 S C 0.505 175.274 174.600 0.280 0.000 1.157 235 S CA -0.574 57.773 58.200 0.245 0.000 0.824 235 S CB 1.897 65.192 63.200 0.159 0.000 1.126 235 S HN 0.112 nan 8.310 nan 0.000 0.464 236 E N 1.275 121.685 120.200 0.350 0.000 2.085 236 E HA -0.193 4.159 4.350 0.003 0.000 0.194 236 E C 1.889 178.580 176.600 0.152 0.000 0.994 236 E CA 2.032 58.623 56.400 0.319 0.000 0.801 236 E CB -0.293 29.557 29.700 0.250 0.000 0.743 236 E HN 0.771 nan 8.360 nan 0.000 0.453 237 S N 0.022 115.815 115.700 0.155 0.000 2.399 237 S HA -0.222 4.250 4.470 0.003 0.000 0.231 237 S C 2.008 176.669 174.600 0.101 0.000 1.022 237 S CA 1.391 59.689 58.200 0.165 0.000 0.983 237 S CB -0.225 63.132 63.200 0.261 0.000 0.803 237 S HN 0.399 nan 8.310 nan 0.000 0.480 238 E N 0.895 121.185 120.200 0.151 0.000 2.047 238 E HA -0.219 4.133 4.350 0.003 0.000 0.191 238 E C 2.311 178.845 176.600 -0.111 0.000 0.987 238 E CA 1.166 57.593 56.400 0.046 0.000 0.799 238 E CB -0.250 29.539 29.700 0.150 0.000 0.752 238 E HN 0.630 nan 8.360 nan 0.000 0.449 239 Q N 1.186 120.894 119.800 -0.153 0.000 2.096 239 Q HA -0.248 4.095 4.340 0.003 0.000 0.204 239 Q C 1.905 177.844 176.000 -0.103 0.000 0.982 239 Q CA 2.242 57.922 55.803 -0.204 0.000 0.850 239 Q CB -0.160 28.253 28.738 -0.542 0.000 0.901 239 Q HN 0.371 nan 8.270 nan 0.000 0.422 240 E N -1.078 119.043 120.200 -0.131 0.000 2.051 240 E HA -0.214 4.138 4.350 0.003 0.000 0.192 240 E C 1.773 178.030 176.600 -0.573 0.000 0.991 240 E CA 1.167 57.345 56.400 -0.370 0.000 0.799 240 E CB -0.395 29.187 29.700 -0.196 0.000 0.748 240 E HN 0.491 nan 8.360 nan 0.000 0.449 241 F N 1.441 120.991 119.950 -0.666 0.000 2.120 241 F HA -0.211 4.318 4.527 0.003 0.000 0.300 241 F C 1.877 177.318 175.800 -0.599 0.000 1.095 241 F CA 1.538 59.052 58.000 -0.809 0.000 1.249 241 F CB -0.223 37.904 39.000 -1.456 0.000 0.995 241 F HN 0.022 nan 8.300 nan 0.000 0.480 242 L N -0.664 120.253 121.223 -0.511 0.000 2.027 242 L HA -0.218 4.124 4.340 0.003 0.000 0.206 242 L C 2.589 179.305 176.870 -0.258 0.000 1.074 242 L CA 1.697 56.319 54.840 -0.362 0.000 0.745 242 L CB -1.224 40.762 42.059 -0.122 0.000 0.898 242 L HN 0.422 nan 8.230 nan 0.000 0.433 243 Y N -0.163 120.018 120.300 -0.199 0.000 2.314 243 Y HA -0.044 4.508 4.550 0.003 0.000 0.293 243 Y C 2.221 178.013 175.900 -0.181 0.000 1.129 243 Y CA 0.550 58.573 58.100 -0.128 0.000 1.201 243 Y CB -0.671 37.743 38.460 -0.076 0.000 0.999 243 Y HN -0.063 nan 8.280 nan 0.000 0.541 244 K N 0.214 120.173 120.400 -0.735 0.000 2.057 244 K HA -0.080 4.242 4.320 0.003 0.000 0.206 244 K C 1.973 178.303 176.600 -0.449 0.000 1.050 244 K CA 1.854 57.815 56.287 -0.544 0.000 0.935 244 K CB -0.373 31.757 32.500 -0.615 0.000 0.715 244 K HN 0.348 nan 8.250 nan 0.000 0.439 245 T N 1.290 115.442 114.554 -0.670 0.000 2.821 245 T HA -0.106 4.246 4.350 0.003 0.000 0.267 245 T C 2.009 176.293 174.700 -0.693 0.000 1.046 245 T CA 1.219 62.802 62.100 -0.861 0.000 1.139 245 T CB -0.208 67.776 68.868 -1.473 0.000 0.871 245 T HN 0.299 nan 8.240 nan 0.000 0.454 246 A N 0.945 123.534 122.820 -0.384 0.000 1.978 246 A HA 0.274 4.596 4.320 0.003 0.000 0.220 246 A C 2.125 179.745 177.584 0.060 0.000 1.170 246 A CA 1.496 53.493 52.037 -0.066 0.000 0.636 246 A CB -1.296 17.788 19.000 0.140 0.000 0.810 246 A HN 0.919 nan 8.150 nan 0.000 0.448 247 G N -2.347 106.435 108.800 -0.031 0.000 2.273 247 G HA2 0.160 4.122 3.960 0.003 0.000 0.280 247 G HA3 0.160 4.122 3.960 0.003 0.000 0.280 247 G C 1.465 176.382 174.900 0.028 0.000 1.047 247 G CA 0.946 46.031 45.100 -0.025 0.000 0.869 247 G HN 2.155 nan 8.290 nan 0.000 0.502 248 G N -2.110 106.729 108.800 0.065 0.000 2.176 248 G HA2 -0.207 3.755 3.960 0.003 0.000 0.253 248 G HA3 -0.207 3.755 3.960 0.003 0.000 0.253 248 G C 0.432 175.351 174.900 0.032 0.000 0.979 248 G CA 0.548 45.673 45.100 0.042 0.000 0.641 248 G HN 1.317 nan 8.290 nan 0.000 0.530 249 L N 0.550 121.815 121.223 0.070 0.000 2.379 249 L HA 0.613 4.955 4.340 0.003 0.000 0.269 249 L C 0.985 177.825 176.870 -0.049 0.000 1.084 249 L CA -1.069 53.757 54.840 -0.024 0.000 0.802 249 L CB 1.242 43.246 42.059 -0.091 0.000 1.175 249 L HN 0.032 nan 8.230 nan 0.000 0.448 250 I N 1.598 122.043 120.570 -0.208 0.000 2.365 250 I HA 0.229 4.401 4.170 0.003 0.000 0.291 250 I C -1.031 174.824 176.117 -0.435 0.000 1.004 250 I CA -0.176 60.954 61.300 -0.283 0.000 1.311 250 I CB 0.645 38.386 38.000 -0.432 0.000 1.401 250 I HN 0.367 nan 8.210 nan 0.000 0.491 251 Y N 3.557 123.738 120.300 -0.197 0.000 2.406 251 Y HA 0.278 4.830 4.550 0.003 0.000 0.340 251 Y C -0.547 175.343 175.900 -0.017 0.000 0.975 251 Y CA -0.748 57.311 58.100 -0.069 0.000 1.056 251 Y CB 1.331 39.787 38.460 -0.007 0.000 1.210 251 Y HN 0.497 nan 8.280 nan 0.000 0.448 252 W N 5.798 127.251 121.300 0.254 0.000 2.257 252 W HA 0.316 4.978 4.660 0.004 0.000 0.337 252 W C 0.283 176.941 176.519 0.232 0.000 1.321 252 W CA -0.196 57.317 57.345 0.281 0.000 1.267 252 W CB 0.343 30.006 29.460 0.338 0.000 1.187 252 W HN 0.383 nan 8.180 nan 0.000 0.565 253 I N -0.345 120.552 120.570 0.545 0.000 3.436 253 I HA 0.739 4.911 4.170 0.003 0.000 0.300 253 I C 1.157 177.577 176.117 0.507 0.000 1.131 253 I CA -1.237 60.281 61.300 0.364 0.000 1.001 253 I CB 1.164 39.280 38.000 0.193 0.000 1.305 253 I HN 0.466 nan 8.210 nan 0.000 0.494 254 G N 1.696 110.801 108.800 0.508 0.000 3.155 254 G HA2 0.216 4.178 3.960 0.003 0.000 0.213 254 G HA3 0.216 4.178 3.960 0.003 0.000 0.213 254 G C 0.396 175.764 174.900 0.779 0.000 1.196 254 G CA -0.178 45.319 45.100 0.662 0.000 0.846 254 G HN 0.368 nan 8.290 nan 0.000 0.516 255 L N 1.106 122.636 121.223 0.512 0.000 2.361 255 L HA 0.451 4.793 4.340 0.003 0.000 0.278 255 L C 0.443 177.449 176.870 0.226 0.000 1.113 255 L CA 0.056 54.958 54.840 0.103 0.000 0.849 255 L CB 1.347 43.254 42.059 -0.253 0.000 1.155 255 L HN 0.029 nan 8.230 nan 0.000 0.452 256 T N 2.834 117.450 114.554 0.103 0.000 2.840 256 T HA 0.307 4.659 4.350 0.003 0.000 0.317 256 T C -0.874 173.574 174.700 -0.420 0.000 1.401 256 T CA -0.850 61.101 62.100 -0.247 0.000 1.028 256 T CB 1.362 69.820 68.868 -0.683 0.000 1.317 256 T HN 0.439 nan 8.240 nan 0.000 0.495 257 K N 1.374 121.351 120.400 -0.705 0.000 2.237 257 K HA 0.717 5.039 4.320 0.003 0.000 0.270 257 K C -0.490 175.839 176.600 -0.452 0.000 1.015 257 K CA -0.509 55.325 56.287 -0.754 0.000 0.949 257 K CB 1.161 33.148 32.500 -0.855 0.000 0.976 257 K HN 0.652 nan 8.250 nan 0.000 0.472 258 A N 1.385 123.981 122.820 -0.375 0.000 2.539 258 A HA 0.777 5.099 4.320 0.003 0.000 0.296 258 A C -0.279 177.183 177.584 -0.204 0.000 1.073 258 A CA -0.098 51.800 52.037 -0.232 0.000 0.700 258 A CB 1.493 20.401 19.000 -0.152 0.000 1.296 258 A HN 0.817 nan 8.150 nan 0.000 0.405 262 G N 1.618 110.287 108.800 -0.219 0.000 2.160 262 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 262 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 262 G C -0.617 174.037 174.900 -0.409 0.000 1.022 262 G CA 0.177 45.076 45.100 -0.335 0.000 0.741 262 G HN 0.131 nan 8.290 nan 0.000 0.508 263 D N -0.415 119.810 120.400 -0.292 0.000 2.414 263 D HA 0.300 4.943 4.640 0.003 0.000 0.242 263 D C 0.956 176.986 176.300 -0.449 0.000 1.129 263 D CA 0.058 53.908 54.000 -0.249 0.000 0.885 263 D CB 0.427 41.173 40.800 -0.090 0.000 1.198 263 D HN 0.339 nan 8.370 nan 0.000 0.437 264 W N 1.161 122.222 121.300 -0.399 0.000 2.137 264 W HA 0.234 4.896 4.660 0.003 0.000 0.344 264 W C 1.001 176.961 176.519 -0.932 0.000 1.286 264 W CA -0.008 56.899 57.345 -0.729 0.000 1.240 264 W CB 0.500 29.380 29.460 -0.966 0.000 1.141 264 W HN 0.266 nan 8.180 nan 0.000 0.579 265 S N 0.696 116.073 115.700 -0.538 0.000 2.625 265 S HA 0.599 5.071 4.470 0.003 0.000 0.271 265 S C -1.729 172.748 174.600 -0.206 0.000 1.161 265 S CA -1.327 56.702 58.200 -0.285 0.000 0.820 265 S CB 0.971 64.115 63.200 -0.092 0.000 1.137 265 S HN 0.465 nan 8.310 nan 0.000 0.470 266 W N 0.795 122.234 121.300 0.232 0.000 2.478 266 W HA 0.572 5.234 4.660 0.003 0.000 0.318 266 W C 1.249 177.858 176.519 0.150 0.000 1.062 266 W CA -0.897 56.581 57.345 0.221 0.000 1.210 266 W CB 1.839 31.438 29.460 0.231 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.149 123.341 119.914 0.464 0.000 2.759 267 V HA -0.242 3.880 4.120 0.003 0.000 0.256 267 V C 1.619 177.678 176.094 -0.059 0.000 1.080 267 V CA 2.425 64.887 62.300 0.270 0.000 1.101 267 V CB -0.414 31.673 31.823 0.441 0.000 0.698 267 V HN 0.701 nan 8.190 nan 0.000 0.477 268 D N -1.692 118.676 120.400 -0.054 0.000 2.336 268 D HA -0.040 4.602 4.640 0.003 0.000 0.229 268 D C 0.713 176.952 176.300 -0.102 0.000 1.061 268 D CA 0.665 54.463 54.000 -0.337 0.000 0.875 268 D CB -0.258 40.483 40.800 -0.098 0.000 0.904 268 D HN 0.494 nan 8.370 nan 0.000 0.525 269 D N -1.151 119.282 120.400 0.055 0.000 3.028 269 D HA -0.145 4.497 4.640 0.003 0.000 0.207 269 D C -0.581 175.819 176.300 0.167 0.000 1.100 269 D CA 1.038 55.105 54.000 0.111 0.000 0.995 269 D CB -2.159 38.671 40.800 0.051 0.000 1.108 269 D HN 0.287 nan 8.370 nan 0.000 0.421 270 T N 2.292 116.966 114.554 0.201 0.000 2.871 270 T HA 0.248 4.600 4.350 0.003 0.000 0.296 270 T C -2.190 172.753 174.700 0.405 0.000 0.998 270 T CA -0.498 61.738 62.100 0.226 0.000 1.162 270 T CB 0.994 69.922 68.868 0.101 0.000 0.947 270 T HN -0.054 nan 8.240 nan 0.000 0.536 271 P HA 0.084 nan 4.420 nan 0.000 0.265 271 P C -0.565 177.009 177.300 0.457 0.000 1.193 271 P CA -0.272 63.019 63.100 0.319 0.000 0.765 271 P CB 0.221 32.048 31.700 0.211 0.000 0.823 272 F N 3.760 123.883 119.950 0.289 0.000 2.424 272 F HA 0.241 4.770 4.527 0.004 0.000 0.356 272 F C 0.656 176.608 175.800 0.254 0.000 1.110 272 F CA -0.406 57.747 58.000 0.255 0.000 1.161 272 F CB 0.308 39.307 39.000 -0.001 0.000 1.115 272 F HN 0.169 nan 8.300 nan 0.000 0.507 273 N N 6.606 125.170 118.700 -0.226 0.000 2.521 273 N HA 0.048 4.790 4.740 0.003 0.000 0.236 273 N C 0.884 176.260 175.510 -0.223 0.000 1.067 273 N CA 0.050 53.039 53.050 -0.101 0.000 0.939 273 N CB 0.838 39.324 38.487 -0.000 0.000 1.201 273 N HN 0.876 nan 8.380 nan 0.000 0.511 274 K N 2.510 122.951 120.400 0.067 0.000 2.026 274 K HA -0.082 4.240 4.320 0.003 0.000 0.208 274 K C 1.326 178.012 176.600 0.143 0.000 1.048 274 K CA 1.216 57.664 56.287 0.268 0.000 0.929 274 K CB 0.125 32.851 32.500 0.378 0.000 0.713 274 K HN 0.267 nan 8.250 nan 0.000 0.439 275 V N 1.549 121.515 119.914 0.086 0.000 2.282 275 V HA -0.259 3.863 4.120 0.003 0.000 0.249 275 V C 2.253 178.337 176.094 -0.017 0.000 1.057 275 V CA 1.785 64.110 62.300 0.042 0.000 1.032 275 V CB -0.412 31.430 31.823 0.032 0.000 0.645 275 V HN 0.452 nan 8.190 nan 0.000 0.447 276 Q N -0.808 118.967 119.800 -0.042 0.000 2.451 276 Q HA 0.083 4.425 4.340 0.003 0.000 0.206 276 Q C 2.166 178.026 176.000 -0.233 0.000 0.947 276 Q CA 0.646 56.382 55.803 -0.112 0.000 0.937 276 Q CB 0.384 29.100 28.738 -0.037 0.000 1.025 276 Q HN 0.627 nan 8.270 nan 0.000 0.511 277 S N 0.147 115.778 115.700 -0.116 0.000 2.503 277 S HA -0.034 4.439 4.470 0.003 0.000 0.215 277 S C 2.081 176.646 174.600 -0.058 0.000 1.003 277 S CA 0.548 58.712 58.200 -0.060 0.000 0.910 277 S CB 0.142 63.464 63.200 0.203 0.000 0.790 277 S HN 0.359 nan 8.310 nan 0.000 0.514 278 V N 3.240 123.181 119.914 0.045 0.000 2.317 278 V HA -0.301 3.821 4.120 0.003 0.000 0.251 278 V C 2.233 178.295 176.094 -0.052 0.000 1.065 278 V CA 2.115 64.490 62.300 0.124 0.000 1.049 278 V CB -1.159 30.703 31.823 0.065 0.000 0.651 278 V HN 0.623 nan 8.190 nan 0.000 0.450 279 R N -0.597 119.706 120.500 -0.327 0.000 2.293 279 R HA -0.040 4.302 4.340 0.003 0.000 0.219 279 R C 1.667 177.713 176.300 -0.423 0.000 1.091 279 R CA 1.904 57.755 56.100 -0.415 0.000 1.004 279 R CB -0.630 29.322 30.300 -0.581 0.000 0.865 279 R HN 0.516 nan 8.270 nan 0.000 0.469 280 F N -0.878 118.784 119.950 -0.480 0.000 2.731 280 F HA 0.311 4.840 4.527 0.004 0.000 0.298 280 F C 0.264 175.433 175.800 -1.052 0.000 1.106 280 F CA -1.425 55.973 58.000 -1.004 0.000 1.329 280 F CB -0.183 37.711 39.000 -1.843 0.000 1.100 280 F HN -0.077 nan 8.300 nan 0.000 0.592 281 W N 1.022 122.131 121.300 -0.317 0.000 2.313 281 W HA 0.460 5.122 4.660 0.003 0.000 0.328 281 W C 0.278 176.753 176.519 -0.072 0.000 1.197 281 W CA -0.783 56.514 57.345 -0.080 0.000 1.235 281 W CB 0.372 29.841 29.460 0.015 0.000 1.158 281 W HN -0.295 nan 8.180 nan 0.000 0.578 282 I N 5.216 125.932 120.570 0.243 0.000 2.775 282 I HA -0.078 4.094 4.170 0.003 0.000 0.290 282 I C -1.621 174.570 176.117 0.124 0.000 1.203 282 I CA -1.372 60.004 61.300 0.128 0.000 1.433 282 I CB 0.045 38.117 38.000 0.120 0.000 1.354 282 I HN -0.002 nan 8.210 nan 0.000 0.579 283 P HA -0.012 nan 4.420 nan 0.000 0.262 283 P C 0.752 178.071 177.300 0.031 0.000 1.182 283 P CA 0.832 63.955 63.100 0.037 0.000 0.761 283 P CB 0.505 32.213 31.700 0.014 0.000 0.795 284 G N 1.583 110.389 108.800 0.010 0.000 2.234 284 G HA2 -0.169 3.793 3.960 0.003 0.000 0.235 284 G HA3 -0.169 3.793 3.960 0.003 0.000 0.235 284 G C 0.023 174.904 174.900 -0.030 0.000 0.997 284 G CA -0.317 44.780 45.100 -0.006 0.000 0.623 284 G HN 0.526 nan 8.290 nan 0.000 0.514 285 E N 1.602 121.793 120.200 -0.016 0.000 2.222 285 E HA 0.515 4.867 4.350 0.003 0.000 0.272 285 E C -2.519 173.793 176.600 -0.480 0.000 0.982 285 E CA -1.887 54.456 56.400 -0.095 0.000 0.842 285 E CB 1.836 31.643 29.700 0.177 0.000 1.144 285 E HN 0.264 nan 8.360 nan 0.000 0.397 286 P HA 0.124 nan 4.420 nan 0.000 0.280 286 P C -0.020 177.151 177.300 -0.214 0.000 1.244 286 P CA -0.253 62.478 63.100 -0.613 0.000 0.784 286 P CB 0.625 31.773 31.700 -0.920 0.000 0.913 287 N N 1.824 120.487 118.700 -0.062 0.000 2.184 287 N HA -0.057 4.685 4.740 0.003 0.000 0.206 287 N C 0.333 175.858 175.510 0.024 0.000 1.151 287 N CA -0.314 52.726 53.050 -0.016 0.000 0.878 287 N CB -0.949 37.536 38.487 -0.002 0.000 1.014 287 N HN 0.219 nan 8.380 nan 0.000 0.512 288 N N 0.631 119.370 118.700 0.065 0.000 2.686 288 N HA -0.215 4.527 4.740 0.003 0.000 0.261 288 N C -0.629 174.903 175.510 0.037 0.000 1.001 288 N CA 0.715 53.808 53.050 0.072 0.000 0.764 288 N CB -1.366 37.167 38.487 0.078 0.000 0.898 288 N HN 0.614 nan 8.380 nan 0.000 0.544 289 A N 0.458 123.301 122.820 0.039 0.000 2.511 289 A HA 0.506 4.828 4.320 0.003 0.000 0.242 289 A C 1.776 179.369 177.584 0.015 0.000 1.069 289 A CA 0.623 52.677 52.037 0.029 0.000 0.763 289 A CB -0.212 18.812 19.000 0.039 0.000 1.001 289 A HN 1.595 nan 8.150 nan 0.000 0.498 290 G N 2.022 110.830 108.800 0.014 0.000 2.180 290 G HA2 -0.313 3.649 3.960 0.003 0.000 0.263 290 G HA3 -0.313 3.649 3.960 0.003 0.000 0.263 290 G C 0.456 175.359 174.900 0.006 0.000 0.989 290 G CA 0.714 45.819 45.100 0.009 0.000 0.692 290 G HN 1.540 nan 8.290 nan 0.000 0.526 291 N N -1.304 117.404 118.700 0.013 0.000 2.714 291 N HA -0.184 4.558 4.740 0.003 0.000 0.250 291 N C 0.411 175.934 175.510 0.023 0.000 1.117 291 N CA 1.683 54.755 53.050 0.037 0.000 0.719 291 N CB -1.159 37.352 38.487 0.039 0.000 1.081 291 N HN 0.777 nan 8.380 nan 0.000 0.557 292 N N 0.310 118.938 118.700 -0.121 0.000 2.387 292 N HA 0.096 4.838 4.740 0.003 0.000 0.259 292 N C -1.361 173.799 175.510 -0.583 0.000 1.369 292 N CA 0.020 52.870 53.050 -0.333 0.000 0.867 292 N CB 0.606 39.023 38.487 -0.116 0.000 1.341 292 N HN 0.205 nan 8.380 nan 0.000 0.495 293 E N 0.417 120.282 120.200 -0.557 0.000 2.256 293 E HA 0.208 4.560 4.350 0.003 0.000 0.243 293 E C -0.475 176.073 176.600 -0.086 0.000 0.925 293 E CA -0.352 55.927 56.400 -0.201 0.000 0.748 293 E CB 0.488 30.232 29.700 0.073 0.000 1.206 293 E HN 0.339 nan 8.360 nan 0.000 0.428 294 H N 0.034 119.135 119.070 0.052 0.000 2.674 294 H HA 0.251 4.809 4.556 0.003 0.000 0.274 294 H C -0.026 175.174 175.328 -0.213 0.000 1.121 294 H CA -0.334 55.608 56.048 -0.178 0.000 1.132 294 H CB 0.254 29.854 29.762 -0.270 0.000 1.606 294 H HN 0.282 nan 8.280 nan 0.000 0.558 295 c N 0.074 118.760 118.600 0.143 0.000 2.971 295 c HA 0.825 5.397 4.570 0.003 0.000 0.310 295 c C 0.877 175.257 174.090 0.484 0.000 1.285 295 c CA -0.731 55.580 56.329 -0.031 0.000 1.593 295 c CB 1.960 44.071 42.510 -0.666 0.000 2.076 295 c HN 0.603 nan 8.230 nan 0.000 0.472 296 G N 1.518 110.582 108.800 0.441 0.000 2.524 296 G HA2 0.693 4.655 3.960 0.003 0.000 0.310 296 G HA3 0.693 4.655 3.960 0.003 0.000 0.310 296 G C -1.352 173.824 174.900 0.461 0.000 1.279 296 G CA -0.392 44.899 45.100 0.317 0.000 0.974 296 G HN 0.896 nan 8.290 nan 0.000 0.484 297 N N -0.359 118.468 118.700 0.211 0.000 2.469 297 N HA 0.562 5.304 4.740 0.003 0.000 0.286 297 N C -1.002 174.513 175.510 0.008 0.000 1.275 297 N CA -1.037 52.055 53.050 0.070 0.000 0.790 297 N CB 1.549 39.812 38.487 -0.374 0.000 1.446 297 N HN 0.356 nan 8.380 nan 0.000 0.501 298 I N 0.582 121.188 120.570 0.060 0.000 2.325 298 I HA 0.190 4.362 4.170 0.003 0.000 0.291 298 I C 1.194 177.337 176.117 0.043 0.000 1.019 298 I CA -0.208 61.185 61.300 0.155 0.000 1.302 298 I CB 1.143 39.269 38.000 0.208 0.000 1.401 298 I HN 0.776 nan 8.210 nan 0.000 0.485 299 K N 5.540 125.961 120.400 0.034 0.000 2.353 299 K HA 0.357 4.679 4.320 0.003 0.000 0.206 299 K C 0.519 177.111 176.600 -0.013 0.000 1.191 299 K CA 0.058 56.321 56.287 -0.041 0.000 0.897 299 K CB 0.532 32.998 32.500 -0.057 0.000 1.283 299 K HN 0.604 nan 8.250 nan 0.000 0.477 300 A N 2.940 125.752 122.820 -0.014 0.000 2.301 300 A HA 0.416 4.738 4.320 0.003 0.000 0.312 300 A C -2.475 175.032 177.584 -0.128 0.000 1.182 300 A CA -1.663 50.338 52.037 -0.060 0.000 0.826 300 A CB 0.496 19.454 19.000 -0.070 0.000 1.134 300 A HN 0.221 nan 8.150 nan 0.000 0.501 301 P HA 0.160 nan 4.420 nan 0.000 0.244 301 P C -0.478 176.453 177.300 -0.616 0.000 1.769 301 P CA 0.496 63.482 63.100 -0.191 0.000 1.102 301 P CB 0.096 31.809 31.700 0.021 0.000 1.937 302 S N 1.575 116.625 115.700 -1.082 0.000 2.565 302 S HA 0.298 4.770 4.470 0.003 0.000 0.269 302 S C 0.895 174.927 174.600 -0.947 0.000 1.153 302 S CA -0.735 56.911 58.200 -0.924 0.000 0.835 302 S CB 0.752 63.727 63.200 -0.375 0.000 1.122 302 S HN 0.081 nan 8.310 nan 0.000 0.462 303 L N 1.499 122.465 121.223 -0.428 0.000 2.079 303 L HA -0.073 4.269 4.340 0.003 0.000 0.210 303 L C 1.012 177.830 176.870 -0.087 0.000 1.081 303 L CA 1.269 56.073 54.840 -0.060 0.000 0.752 303 L CB -0.265 41.857 42.059 0.106 0.000 0.896 303 L HN 0.690 nan 8.230 nan 0.000 0.433 304 Q N -0.399 119.317 119.800 -0.139 0.000 2.534 304 Q HA 0.217 4.559 4.340 0.003 0.000 0.223 304 Q C 0.640 176.554 176.000 -0.144 0.000 1.239 304 Q CA 0.087 55.815 55.803 -0.125 0.000 0.936 304 Q CB 0.844 29.541 28.738 -0.069 0.000 1.457 304 Q HN 0.303 nan 8.270 nan 0.000 0.547 305 A N 2.215 124.927 122.820 -0.181 0.000 2.127 305 A HA 0.122 4.444 4.320 0.003 0.000 0.204 305 A C -0.250 177.407 177.584 0.122 0.000 1.243 305 A CA -0.212 51.786 52.037 -0.064 0.000 0.887 305 A CB 0.507 19.492 19.000 -0.024 0.000 0.933 305 A HN 0.522 nan 8.150 nan 0.000 0.479 306 W N 0.532 121.792 121.300 -0.067 0.000 2.251 306 W HA 0.604 5.267 4.660 0.005 0.000 0.329 306 W C -0.012 176.560 176.519 0.088 0.000 1.234 306 W CA -1.131 56.133 57.345 -0.136 0.000 1.228 306 W CB 0.005 29.102 29.460 -0.605 0.000 1.135 306 W HN 0.280 nan 8.180 nan 0.000 0.576 307 N N 1.676 120.567 118.700 0.318 0.000 2.225 307 N HA 0.176 4.918 4.740 0.003 0.000 0.298 307 N C -1.426 174.293 175.510 0.349 0.000 1.076 307 N CA -0.522 52.725 53.050 0.328 0.000 0.792 307 N CB 1.273 39.846 38.487 0.144 0.000 1.498 307 N HN 0.305 nan 8.380 nan 0.000 0.474 308 D N 1.586 122.222 120.400 0.393 0.000 2.304 308 D HA 0.567 5.209 4.640 0.003 0.000 0.250 308 D C -0.772 175.711 176.300 0.306 0.000 1.107 308 D CA -0.516 53.707 54.000 0.372 0.000 0.885 308 D CB 1.335 42.384 40.800 0.416 0.000 1.192 308 D HN 0.547 nan 8.370 nan 0.000 0.436 309 A N 2.486 125.539 122.820 0.388 0.000 2.566 309 A HA 0.680 5.002 4.320 0.003 0.000 0.292 309 A C -2.935 174.905 177.584 0.426 0.000 1.112 309 A CA -1.755 50.503 52.037 0.368 0.000 0.707 309 A CB 1.329 20.534 19.000 0.341 0.000 1.302 309 A HN 0.412 nan 8.150 nan 0.000 0.409 310 P HA 0.196 nan 4.420 nan 0.000 0.267 310 P C 0.523 178.059 177.300 0.395 0.000 1.205 310 P CA -0.171 63.065 63.100 0.228 0.000 0.765 310 P CB 0.409 32.199 31.700 0.150 0.000 0.828 311 c N 1.581 120.293 118.600 0.186 0.000 2.419 311 c HA -0.096 4.476 4.570 0.003 0.000 0.283 311 c C 1.720 175.941 174.090 0.218 0.000 1.373 311 c CA 1.001 57.381 56.329 0.085 0.000 1.781 311 c CB -1.237 41.228 42.510 -0.076 0.000 1.886 311 c HN 0.612 nan 8.230 nan 0.000 0.520 312 D N 0.374 120.905 120.400 0.218 0.000 2.340 312 D HA 0.018 4.660 4.640 0.003 0.000 0.220 312 D C 0.711 177.147 176.300 0.226 0.000 1.039 312 D CA 0.622 54.739 54.000 0.195 0.000 0.866 312 D CB -0.081 40.789 40.800 0.117 0.000 0.913 312 D HN 0.429 nan 8.370 nan 0.000 0.523 313 K N 1.344 121.944 120.400 0.335 0.000 2.295 313 K HA 0.139 4.462 4.320 0.003 0.000 0.270 313 K C 0.584 177.274 176.600 0.151 0.000 1.011 313 K CA -0.055 56.304 56.287 0.120 0.000 0.953 313 K CB 0.743 33.250 32.500 0.012 0.000 0.956 313 K HN 0.043 nan 8.250 nan 0.000 0.477 314 T N -0.003 114.435 114.554 -0.193 0.000 2.767 314 T HA 0.676 5.028 4.350 0.003 0.000 0.288 314 T C -0.281 174.134 174.700 -0.474 0.000 0.963 314 T CA -0.605 61.452 62.100 -0.072 0.000 1.019 314 T CB 0.006 68.860 68.868 -0.025 0.000 0.923 314 T HN 0.235 nan 8.240 nan 0.000 0.468 315 F N 0.880 120.857 119.950 0.045 0.000 2.626 315 F HA 0.540 5.069 4.527 0.004 0.000 0.311 315 F C 0.232 176.033 175.800 0.002 0.000 1.088 315 F CA -1.633 56.239 58.000 -0.215 0.000 0.949 315 F CB 1.453 40.018 39.000 -0.725 0.000 1.322 315 F HN 0.486 nan 8.300 nan 0.000 0.461 316 L N 1.544 122.791 121.223 0.040 0.000 2.473 316 L HA 0.171 4.513 4.340 0.003 0.000 0.280 316 L C -0.553 176.473 176.870 0.259 0.000 1.266 316 L CA 0.381 55.185 54.840 -0.060 0.000 0.824 316 L CB -0.040 41.668 42.059 -0.585 0.000 1.091 316 L HN 0.636 nan 8.230 nan 0.000 0.534 317 F N -1.371 118.758 119.950 0.299 0.000 2.686 317 F HA 0.724 5.253 4.527 0.004 0.000 0.311 317 F C -1.093 174.824 175.800 0.195 0.000 1.128 317 F CA -1.225 56.977 58.000 0.336 0.000 0.946 317 F CB 1.158 40.318 39.000 0.267 0.000 1.336 317 F HN 0.043 nan 8.300 nan 0.000 0.457 318 I N 2.400 123.115 120.570 0.243 0.000 2.439 318 I HA 0.414 4.586 4.170 0.003 0.000 0.285 318 I C -0.868 175.324 176.117 0.125 0.000 1.021 318 I CA -0.569 60.639 61.300 -0.155 0.000 1.091 318 I CB 1.494 39.190 38.000 -0.508 0.000 1.242 318 I HN 0.722 nan 8.210 nan 0.000 0.439 319 c N 4.957 123.673 118.600 0.194 0.000 2.459 319 c HA 0.531 5.103 4.570 0.003 0.000 0.374 319 c C 0.331 174.578 174.090 0.262 0.000 1.241 319 c CA -0.583 55.908 56.329 0.271 0.000 2.352 319 c CB 0.955 43.684 42.510 0.366 0.000 2.490 319 c HN 0.707 nan 8.230 nan 0.000 0.583 320 K N 1.430 121.971 120.400 0.235 0.000 2.422 320 K HA 0.709 5.031 4.320 0.003 0.000 0.251 320 K C -1.123 175.547 176.600 0.116 0.000 0.933 320 K CA -0.475 55.830 56.287 0.030 0.000 0.798 320 K CB 1.277 33.698 32.500 -0.133 0.000 1.238 320 K HN 0.969 nan 8.250 nan 0.000 0.428 321 R N 2.383 122.914 120.500 0.052 0.000 2.535 321 R HA 0.445 4.788 4.340 0.003 0.000 0.274 321 R C -3.011 173.313 176.300 0.041 0.000 1.090 321 R CA -1.888 54.226 56.100 0.023 0.000 0.930 321 R CB 1.565 31.825 30.300 -0.067 0.000 1.223 321 R HN 0.334 nan 8.270 nan 0.000 0.441 322 P HA -0.081 nan 4.420 nan 0.000 0.272 322 P C -1.088 176.322 177.300 0.183 0.000 1.223 322 P CA -0.199 62.946 63.100 0.076 0.000 0.784 322 P CB 0.391 32.105 31.700 0.023 0.000 0.923 323 Y N 2.763 123.154 120.300 0.152 0.000 2.465 323 Y HA 0.248 4.800 4.550 0.003 0.000 0.331 323 Y C -0.655 175.288 175.900 0.071 0.000 1.102 323 Y CA -0.259 57.962 58.100 0.202 0.000 1.358 323 Y CB 0.239 38.834 38.460 0.223 0.000 1.213 323 Y HN 0.045 nan 8.280 nan 0.000 0.525 324 V N 9.530 129.155 119.914 -0.481 0.000 2.380 324 V HA 0.303 4.425 4.120 0.003 0.000 0.286 324 V C -2.075 173.626 176.094 -0.655 0.000 1.015 324 V CA -1.794 60.217 62.300 -0.482 0.000 0.834 324 V CB 1.076 32.763 31.823 -0.227 0.000 1.009 324 V HN 0.751 nan 8.190 nan 0.000 0.428 325 P HA 0.086 nan 4.420 nan 0.000 0.267 325 P C 0.013 177.182 177.300 -0.219 0.000 1.200 325 P CA 0.191 63.027 63.100 -0.440 0.000 0.772 325 P CB 0.609 32.150 31.700 -0.265 0.000 0.855 326 S N 1.778 117.405 115.700 -0.123 0.000 2.465 326 S HA 0.167 4.639 4.470 0.003 0.000 0.280 326 S C -0.316 174.247 174.600 -0.063 0.000 1.232 326 S CA -0.138 58.014 58.200 -0.080 0.000 1.066 326 S CB -0.638 62.533 63.200 -0.048 0.000 0.929 326 S HN 0.364 nan 8.310 nan 0.000 0.494 327 E N 3.650 123.810 120.200 -0.066 0.000 2.356 327 E HA 0.442 4.794 4.350 0.003 0.000 0.275 327 E C -2.454 174.121 176.600 -0.042 0.000 0.904 327 E CA -1.768 54.601 56.400 -0.052 0.000 0.757 327 E CB 1.097 30.759 29.700 -0.063 0.000 1.232 327 E HN 0.459 nan 8.360 nan 0.000 0.442 328 P HA -0.064 nan 4.420 nan 0.000 0.269 328 P C -0.585 176.705 177.300 -0.016 0.000 1.205 328 P CA -0.024 63.068 63.100 -0.012 0.000 0.780 328 P CB 0.424 32.121 31.700 -0.005 0.000 0.858 329 S N 1.000 116.708 115.700 0.014 0.000 2.575 329 S HA 0.113 4.585 4.470 0.003 0.000 0.295 329 S C 1.179 175.776 174.600 -0.004 0.000 1.267 329 S CA 0.039 58.259 58.200 0.034 0.000 1.074 329 S CB -0.185 63.098 63.200 0.139 0.000 0.829 329 S HN 0.494 nan 8.310 nan 0.000 0.497 330 A N 4.845 127.591 122.820 -0.124 0.000 2.251 330 A HA 0.193 4.516 4.320 0.003 0.000 0.209 330 A C 1.341 178.844 177.584 -0.134 0.000 1.187 330 A CA -0.212 51.726 52.037 -0.165 0.000 0.823 330 A CB -0.510 18.337 19.000 -0.254 0.000 0.846 330 A HN 1.005 nan 8.150 nan 0.000 0.486 331 W N 1.345 122.638 121.300 -0.012 0.000 2.402 331 W HA -0.037 4.625 4.660 0.003 0.000 0.286 331 W C 1.052 177.566 176.519 -0.008 0.000 1.221 331 W CA 1.130 58.470 57.345 -0.009 0.000 1.257 331 W CB 0.153 29.608 29.460 -0.009 0.000 1.120 331 W HN 0.423 nan 8.180 nan 0.000 0.551 332 S N 0.000 115.821 115.700 0.202 0.000 2.498 332 S HA 0.000 4.472 4.470 0.003 0.000 0.327 332 S CA 0.000 58.271 58.200 0.119 0.000 1.107 332 S CB 0.000 63.266 63.200 0.110 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517