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 3p5i_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 198 G C 0.000 175.039 174.900 0.231 0.000 0.946 198 G CA 0.000 45.221 45.100 0.202 0.000 0.502 199 W N 2.534 123.991 121.300 0.261 0.000 2.216 199 W HA 0.603 5.262 4.660 -0.002 0.000 0.326 199 W C 0.541 177.339 176.519 0.466 0.000 1.319 199 W CA -0.157 57.410 57.345 0.370 0.000 1.213 199 W CB 0.699 30.305 29.460 0.244 0.000 1.171 199 W HN -0.170 nan 8.180 nan 0.000 0.557 200 K N 2.928 123.781 120.400 0.754 0.000 2.159 200 K HA 0.272 4.590 4.320 -0.003 0.000 0.266 200 K C -1.170 175.889 176.600 0.765 0.000 0.975 200 K CA -1.120 55.569 56.287 0.670 0.000 0.865 200 K CB 1.370 34.196 32.500 0.543 0.000 1.087 200 K HN 0.350 nan 8.250 nan 0.000 0.446 201 Y N 3.172 123.694 120.300 0.369 0.000 2.326 201 Y HA 0.400 4.947 4.550 -0.004 0.000 0.337 201 Y C -1.344 174.547 175.900 -0.015 0.000 1.023 201 Y CA -0.946 57.140 58.100 -0.023 0.000 1.143 201 Y CB 0.552 38.840 38.460 -0.287 0.000 1.183 201 Y HN 0.536 nan 8.280 nan 0.000 0.485 202 F N 6.425 125.802 119.950 -0.955 0.000 2.653 202 F HA 0.341 4.868 4.527 0.001 0.000 0.327 202 F C -0.591 174.704 175.800 -0.842 0.000 1.195 202 F CA -1.285 56.133 58.000 -0.970 0.000 0.993 202 F CB 0.947 39.025 39.000 -1.536 0.000 1.259 202 F HN 0.610 nan 8.300 nan 0.000 0.478 203 K N 5.030 124.628 120.400 -1.336 0.000 3.730 203 K HA -0.190 4.129 4.320 -0.003 0.000 0.276 203 K C 0.878 177.156 176.600 -0.536 0.000 0.904 203 K CA 1.014 56.763 56.287 -0.897 0.000 0.741 203 K CB -1.500 30.394 32.500 -1.010 0.000 1.542 203 K HN 1.460 nan 8.250 nan 0.000 0.446 204 G N -0.416 108.072 108.800 -0.520 0.000 2.179 204 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 204 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 204 G C -0.189 174.662 174.900 -0.082 0.000 0.977 204 G CA 0.304 45.350 45.100 -0.090 0.000 0.641 204 G HN 0.493 nan 8.290 nan 0.000 0.533 205 N N -0.689 117.820 118.700 -0.318 0.000 2.229 205 N HA 0.664 5.402 4.740 -0.003 0.000 0.298 205 N C -1.165 174.189 175.510 -0.259 0.000 1.114 205 N CA -0.442 52.481 53.050 -0.212 0.000 0.776 205 N CB 1.384 39.709 38.487 -0.270 0.000 1.501 205 N HN -0.015 nan 8.380 nan 0.000 0.474 206 F N 1.242 121.243 119.950 0.084 0.000 2.399 206 F HA 0.439 4.965 4.527 -0.003 0.000 0.334 206 F C -0.169 175.823 175.800 0.321 0.000 1.097 206 F CA -0.282 57.927 58.000 0.348 0.000 1.076 206 F CB 0.813 40.033 39.000 0.365 0.000 1.162 206 F HN 0.308 nan 8.300 nan 0.000 0.495 207 Y N 1.545 122.335 120.300 0.816 0.000 2.409 207 Y HA 0.368 4.916 4.550 -0.004 0.000 0.343 207 Y C -1.141 174.936 175.900 0.296 0.000 0.973 207 Y CA -1.149 57.267 58.100 0.526 0.000 1.064 207 Y CB 1.615 40.361 38.460 0.478 0.000 1.207 207 Y HN 0.473 nan 8.280 nan 0.000 0.452 208 Y N 3.861 123.991 120.300 -0.284 0.000 2.356 208 Y HA 0.513 5.061 4.550 -0.003 0.000 0.334 208 Y C -1.594 174.052 175.900 -0.424 0.000 0.958 208 Y CA -1.574 56.107 58.100 -0.699 0.000 1.196 208 Y CB 0.420 37.957 38.460 -1.538 0.000 1.137 208 Y HN 0.526 nan 8.280 nan 0.000 0.485 209 F N 5.144 124.668 119.950 -0.710 0.000 2.371 209 F HA 0.264 4.789 4.527 -0.004 0.000 0.363 209 F C 0.808 176.129 175.800 -0.798 0.000 1.122 209 F CA -0.703 56.940 58.000 -0.596 0.000 1.129 209 F CB 0.882 39.578 39.000 -0.506 0.000 1.173 209 F HN 0.541 nan 8.300 nan 0.000 0.489 210 S N 3.963 119.283 115.700 -0.634 0.000 2.584 210 S HA 0.237 4.705 4.470 -0.003 0.000 0.270 210 S C 0.711 175.094 174.600 -0.361 0.000 1.346 210 S CA -0.627 57.133 58.200 -0.734 0.000 1.018 210 S CB 0.900 63.239 63.200 -1.434 0.000 0.899 210 S HN 0.725 nan 8.310 nan 0.000 0.542 211 L N 0.543 121.605 121.223 -0.268 0.000 2.513 211 L HA 0.345 4.684 4.340 -0.003 0.000 0.222 211 L C -0.148 176.665 176.870 -0.095 0.000 1.096 211 L CA 0.091 54.848 54.840 -0.139 0.000 0.857 211 L CB -0.005 42.001 42.059 -0.090 0.000 1.026 211 L HN 0.537 nan 8.230 nan 0.000 0.469 212 I N 1.276 121.791 120.570 -0.091 0.000 2.474 212 I HA 0.385 4.553 4.170 -0.003 0.000 0.294 212 I C -2.343 173.819 176.117 0.075 0.000 1.005 212 I CA -2.748 58.547 61.300 -0.008 0.000 1.113 212 I CB 1.669 39.680 38.000 0.018 0.000 1.289 212 I HN -0.226 nan 8.210 nan 0.000 0.436 213 P HA 0.460 nan 4.420 nan 0.000 0.282 213 P C -1.063 176.364 177.300 0.212 0.000 1.249 213 P CA -0.582 62.618 63.100 0.167 0.000 0.806 213 P CB 1.699 33.428 31.700 0.048 0.000 0.984 214 K N -0.157 120.431 120.400 0.312 0.000 2.509 214 K HA 0.431 4.750 4.320 -0.003 0.000 0.266 214 K C 0.061 176.861 176.600 0.332 0.000 0.987 214 K CA -0.704 55.700 56.287 0.196 0.000 0.868 214 K CB 1.610 34.105 32.500 -0.008 0.000 1.421 214 K HN 0.453 nan 8.250 nan 0.000 0.444 215 T N -2.333 112.358 114.554 0.227 0.000 2.734 215 T HA -0.028 4.320 4.350 -0.003 0.000 0.314 215 T C 0.950 175.682 174.700 0.053 0.000 1.057 215 T CA -0.223 62.053 62.100 0.294 0.000 1.047 215 T CB 0.433 69.415 68.868 0.190 0.000 0.991 215 T HN 0.787 nan 8.240 nan 0.000 0.540 216 W N 0.498 121.512 121.300 -0.477 0.000 2.335 216 W HA -0.171 4.487 4.660 -0.003 0.000 0.311 216 W C 2.174 178.469 176.519 -0.374 0.000 1.213 216 W CA 1.298 58.070 57.345 -0.955 0.000 1.274 216 W CB -0.517 28.203 29.460 -1.234 0.000 1.148 216 W HN 0.837 nan 8.180 nan 0.000 0.498 217 Y N 0.606 120.924 120.300 0.030 0.000 2.263 217 Y HA -0.123 4.425 4.550 -0.003 0.000 0.292 217 Y C 2.577 178.377 175.900 -0.168 0.000 1.130 217 Y CA 2.222 60.308 58.100 -0.024 0.000 1.179 217 Y CB -0.761 37.787 38.460 0.148 0.000 0.998 217 Y HN -0.176 nan 8.280 nan 0.000 0.532 218 S N 0.092 115.677 115.700 -0.191 0.000 2.402 218 S HA -0.151 4.317 4.470 -0.003 0.000 0.229 218 S C 2.229 176.577 174.600 -0.419 0.000 1.021 218 S CA 0.871 58.918 58.200 -0.255 0.000 0.974 218 S CB -0.615 62.540 63.200 -0.074 0.000 0.800 218 S HN 0.618 nan 8.310 nan 0.000 0.484 219 A N 1.619 124.091 122.820 -0.580 0.000 1.855 219 A HA -0.130 4.189 4.320 -0.003 0.000 0.215 219 A C 2.024 179.147 177.584 -0.768 0.000 1.191 219 A CA 1.895 53.308 52.037 -1.040 0.000 0.613 219 A CB -0.745 17.614 19.000 -1.068 0.000 0.829 219 A HN 0.465 nan 8.150 nan 0.000 0.442 220 E N 0.153 119.888 120.200 -0.776 0.000 2.085 220 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 220 E C 2.100 178.419 176.600 -0.469 0.000 0.994 220 E CA 2.053 58.071 56.400 -0.636 0.000 0.801 220 E CB -0.430 28.773 29.700 -0.829 0.000 0.743 220 E HN 0.683 nan 8.360 nan 0.000 0.453 221 Q N -1.078 118.356 119.800 -0.611 0.000 2.096 221 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 221 Q C 2.097 177.949 176.000 -0.246 0.000 0.982 221 Q CA 1.596 57.133 55.803 -0.443 0.000 0.850 221 Q CB -0.319 28.128 28.738 -0.486 0.000 0.901 221 Q HN 0.429 nan 8.270 nan 0.000 0.422 222 F N 0.315 120.056 119.950 -0.347 0.000 2.102 222 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 222 F C 2.238 177.956 175.800 -0.137 0.000 1.105 222 F CA 1.353 59.227 58.000 -0.211 0.000 1.239 222 F CB -0.308 38.573 39.000 -0.198 0.000 0.991 222 F HN 0.092 nan 8.300 nan 0.000 0.474 223 c N -0.308 118.321 118.600 0.048 0.000 2.413 223 c HA -0.164 4.404 4.570 -0.003 0.000 0.276 223 c C 2.812 176.809 174.090 -0.155 0.000 1.236 223 c CA 1.044 57.397 56.329 0.039 0.000 1.735 223 c CB -1.312 41.250 42.510 0.087 0.000 2.031 223 c HN 0.428 nan 8.230 nan 0.000 0.474 224 V N 1.954 121.732 119.914 -0.227 0.000 2.490 224 V HA -0.182 3.936 4.120 -0.003 0.000 0.250 224 V C 2.636 178.586 176.094 -0.240 0.000 1.061 224 V CA 2.431 64.567 62.300 -0.272 0.000 1.064 224 V CB -0.837 30.853 31.823 -0.222 0.000 0.670 224 V HN 0.789 nan 8.190 nan 0.000 0.461 225 S N 0.136 115.673 115.700 -0.271 0.000 2.474 225 S HA -0.101 4.368 4.470 -0.003 0.000 0.235 225 S C 1.545 175.966 174.600 -0.299 0.000 0.997 225 S CA 0.644 58.676 58.200 -0.279 0.000 0.949 225 S CB -0.172 62.832 63.200 -0.327 0.000 0.766 225 S HN 0.513 nan 8.310 nan 0.000 0.517 226 R N 1.455 121.769 120.500 -0.310 0.000 2.633 226 R HA 0.296 4.635 4.340 -0.003 0.000 0.348 226 R C 0.081 176.278 176.300 -0.173 0.000 1.100 226 R CA 0.114 56.083 56.100 -0.220 0.000 1.068 226 R CB -1.277 28.947 30.300 -0.127 0.000 1.351 226 R HN 0.505 nan 8.270 nan 0.000 0.575 227 N N 0.924 119.510 118.700 -0.189 0.000 2.735 227 N HA -0.201 4.538 4.740 -0.003 0.000 0.248 227 N C -0.914 174.492 175.510 -0.173 0.000 1.083 227 N CA 0.969 53.908 53.050 -0.184 0.000 0.703 227 N CB -0.756 37.626 38.487 -0.175 0.000 1.005 227 N HN 0.512 nan 8.380 nan 0.000 0.550 228 S N -1.924 113.671 115.700 -0.175 0.000 2.840 228 S HA 0.728 5.197 4.470 -0.003 0.000 0.307 228 S C -0.950 173.485 174.600 -0.275 0.000 1.180 228 S CA -0.893 57.254 58.200 -0.088 0.000 0.846 228 S CB 2.436 65.762 63.200 0.209 0.000 1.233 228 S HN 0.222 nan 8.310 nan 0.000 0.548 229 H N -0.580 118.538 119.070 0.080 0.000 2.961 229 H HA 0.453 5.007 4.556 -0.003 0.000 0.371 229 H C -0.817 174.548 175.328 0.062 0.000 1.190 229 H CA -0.671 55.401 56.048 0.041 0.000 1.138 229 H CB 1.376 31.168 29.762 0.049 0.000 1.816 229 H HN 0.576 nan 8.280 nan 0.000 0.551 230 L N 1.443 122.753 121.223 0.146 0.000 2.593 230 L HA -0.065 4.274 4.340 -0.003 0.000 0.287 230 L C 1.277 178.254 176.870 0.179 0.000 1.243 230 L CA 0.734 55.648 54.840 0.122 0.000 0.890 230 L CB 0.126 42.164 42.059 -0.034 0.000 1.134 230 L HN 0.507 nan 8.230 nan 0.000 0.502 231 T N 2.413 117.060 114.554 0.155 0.000 2.930 231 T HA 0.174 4.523 4.350 -0.003 0.000 0.306 231 T C 0.392 175.083 174.700 -0.016 0.000 1.045 231 T CA -0.652 61.504 62.100 0.092 0.000 1.134 231 T CB 0.362 69.316 68.868 0.144 0.000 0.961 231 T HN 0.749 nan 8.240 nan 0.000 0.545 232 S N 3.077 118.619 115.700 -0.264 0.000 2.669 232 S HA 0.699 5.167 4.470 -0.003 0.000 0.270 232 S C -0.604 173.508 174.600 -0.814 0.000 1.225 232 S CA -0.851 56.729 58.200 -1.035 0.000 0.991 232 S CB 1.375 63.941 63.200 -1.055 0.000 0.987 232 S HN 0.567 nan 8.310 nan 0.000 0.552 233 V N 1.372 120.616 119.914 -1.117 0.000 2.524 233 V HA 0.515 4.633 4.120 -0.003 0.000 0.297 233 V C 0.412 176.410 176.094 -0.159 0.000 1.035 233 V CA -0.245 61.860 62.300 -0.326 0.000 0.867 233 V CB 1.365 33.205 31.823 0.029 0.000 1.004 233 V HN 1.192 nan 8.190 nan 0.000 0.426 234 T N -1.143 113.361 114.554 -0.082 0.000 3.111 234 T HA 0.351 4.700 4.350 -0.003 0.000 0.284 234 T C 0.282 175.061 174.700 0.132 0.000 0.983 234 T CA 0.330 62.461 62.100 0.052 0.000 0.900 234 T CB 0.273 69.135 68.868 -0.011 0.000 1.132 234 T HN 0.872 nan 8.240 nan 0.000 0.531 235 S N -0.650 115.113 115.700 0.105 0.000 2.570 235 S HA 0.500 4.968 4.470 -0.003 0.000 0.270 235 S C 0.328 175.037 174.600 0.182 0.000 1.149 235 S CA -0.777 57.531 58.200 0.179 0.000 0.837 235 S CB 1.999 65.277 63.200 0.130 0.000 1.124 235 S HN 0.043 nan 8.310 nan 0.000 0.465 236 E N 0.978 121.355 120.200 0.295 0.000 2.110 236 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 236 E C 1.975 178.657 176.600 0.138 0.000 0.988 236 E CA 1.691 58.259 56.400 0.280 0.000 0.804 236 E CB -0.097 29.745 29.700 0.237 0.000 0.745 236 E HN 0.781 nan 8.360 nan 0.000 0.458 237 S N 0.138 115.920 115.700 0.137 0.000 2.406 237 S HA -0.169 4.299 4.470 -0.003 0.000 0.228 237 S C 1.944 176.587 174.600 0.072 0.000 1.020 237 S CA 1.102 59.391 58.200 0.148 0.000 0.965 237 S CB -0.035 63.311 63.200 0.244 0.000 0.798 237 S HN 0.261 nan 8.310 nan 0.000 0.488 238 E N 1.026 121.279 120.200 0.087 0.000 2.046 238 E HA -0.209 4.140 4.350 -0.003 0.000 0.190 238 E C 2.289 178.809 176.600 -0.132 0.000 0.982 238 E CA 1.077 57.454 56.400 -0.038 0.000 0.800 238 E CB -0.248 29.503 29.700 0.084 0.000 0.756 238 E HN 0.596 nan 8.360 nan 0.000 0.449 239 Q N 1.210 120.925 119.800 -0.142 0.000 2.112 239 Q HA -0.254 4.084 4.340 -0.003 0.000 0.206 239 Q C 1.911 177.874 176.000 -0.062 0.000 0.987 239 Q CA 2.284 57.999 55.803 -0.147 0.000 0.858 239 Q CB -0.164 28.355 28.738 -0.365 0.000 0.905 239 Q HN 0.367 nan 8.270 nan 0.000 0.420 240 E N -1.154 118.980 120.200 -0.110 0.000 2.051 240 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 240 E C 1.755 177.983 176.600 -0.619 0.000 0.991 240 E CA 1.147 57.312 56.400 -0.391 0.000 0.799 240 E CB -0.349 29.244 29.700 -0.177 0.000 0.748 240 E HN 0.503 nan 8.360 nan 0.000 0.449 241 F N 1.369 120.931 119.950 -0.646 0.000 2.095 241 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 241 F C 1.836 177.274 175.800 -0.603 0.000 1.104 241 F CA 1.454 58.977 58.000 -0.795 0.000 1.232 241 F CB -0.248 37.861 39.000 -1.486 0.000 0.987 241 F HN 0.000 nan 8.300 nan 0.000 0.475 242 L N -0.459 120.424 121.223 -0.568 0.000 2.005 242 L HA -0.231 4.107 4.340 -0.003 0.000 0.207 242 L C 2.662 179.359 176.870 -0.287 0.000 1.072 242 L CA 1.846 56.443 54.840 -0.406 0.000 0.744 242 L CB -1.359 40.616 42.059 -0.141 0.000 0.895 242 L HN 0.431 nan 8.230 nan 0.000 0.433 243 Y N 0.128 120.311 120.300 -0.196 0.000 2.293 243 Y HA -0.098 4.451 4.550 -0.002 0.000 0.291 243 Y C 2.257 178.048 175.900 -0.182 0.000 1.137 243 Y CA 0.688 58.709 58.100 -0.131 0.000 1.202 243 Y CB -0.740 37.679 38.460 -0.069 0.000 0.990 243 Y HN -0.046 nan 8.280 nan 0.000 0.537 244 K N 0.117 120.081 120.400 -0.727 0.000 2.057 244 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 244 K C 1.968 178.308 176.600 -0.433 0.000 1.050 244 K CA 1.862 57.839 56.287 -0.517 0.000 0.935 244 K CB -0.311 31.831 32.500 -0.596 0.000 0.715 244 K HN 0.368 nan 8.250 nan 0.000 0.439 245 T N 1.052 115.215 114.554 -0.651 0.000 2.821 245 T HA -0.084 4.265 4.350 -0.003 0.000 0.267 245 T C 1.924 176.229 174.700 -0.659 0.000 1.046 245 T CA 1.167 62.772 62.100 -0.824 0.000 1.139 245 T CB -0.139 67.871 68.868 -1.430 0.000 0.871 245 T HN 0.279 nan 8.240 nan 0.000 0.454 246 A N 0.917 123.509 122.820 -0.380 0.000 2.070 246 A HA 0.353 4.671 4.320 -0.003 0.000 0.220 246 A C 2.013 179.625 177.584 0.048 0.000 1.159 246 A CA 1.083 53.059 52.037 -0.102 0.000 0.656 246 A CB -1.223 17.834 19.000 0.095 0.000 0.800 246 A HN 0.769 nan 8.150 nan 0.000 0.453 247 G N -1.771 107.000 108.800 -0.048 0.000 2.356 247 G HA2 0.118 4.077 3.960 -0.003 0.000 0.296 247 G HA3 0.118 4.077 3.960 -0.003 0.000 0.296 247 G C 1.468 176.386 174.900 0.030 0.000 1.022 247 G CA 1.003 46.090 45.100 -0.022 0.000 0.961 247 G HN 2.088 nan 8.290 nan 0.000 0.510 248 G N -2.164 106.673 108.800 0.062 0.000 2.179 248 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 248 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 248 G C 0.506 175.432 174.900 0.043 0.000 0.977 248 G CA 0.637 45.764 45.100 0.045 0.000 0.641 248 G HN 1.299 nan 8.290 nan 0.000 0.533 249 L N 0.618 121.891 121.223 0.083 0.000 2.399 249 L HA 0.624 4.963 4.340 -0.003 0.000 0.265 249 L C 0.982 177.859 176.870 0.011 0.000 1.089 249 L CA -1.137 53.711 54.840 0.014 0.000 0.802 249 L CB 1.161 43.193 42.059 -0.044 0.000 1.180 249 L HN 0.024 nan 8.230 nan 0.000 0.454 250 I N 1.119 121.594 120.570 -0.159 0.000 2.395 250 I HA 0.224 4.393 4.170 -0.003 0.000 0.289 250 I C -1.029 174.842 176.117 -0.409 0.000 1.023 250 I CA -0.129 61.016 61.300 -0.258 0.000 1.350 250 I CB 0.526 38.247 38.000 -0.464 0.000 1.409 250 I HN 0.349 nan 8.210 nan 0.000 0.507 251 Y N 3.653 123.832 120.300 -0.202 0.000 2.406 251 Y HA 0.287 4.836 4.550 -0.002 0.000 0.340 251 Y C -0.518 175.368 175.900 -0.024 0.000 0.975 251 Y CA -0.724 57.332 58.100 -0.075 0.000 1.056 251 Y CB 1.403 39.863 38.460 -0.000 0.000 1.210 251 Y HN 0.501 nan 8.280 nan 0.000 0.448 252 W N 5.900 127.354 121.300 0.257 0.000 2.257 252 W HA 0.326 4.984 4.660 -0.003 0.000 0.337 252 W C 0.306 176.972 176.519 0.245 0.000 1.321 252 W CA -0.237 57.280 57.345 0.286 0.000 1.267 252 W CB 0.378 30.052 29.460 0.357 0.000 1.187 252 W HN 0.376 nan 8.180 nan 0.000 0.565 253 I N -0.206 120.693 120.570 0.548 0.000 3.436 253 I HA 0.744 4.912 4.170 -0.003 0.000 0.296 253 I C 1.162 177.594 176.117 0.525 0.000 1.143 253 I CA -1.216 60.310 61.300 0.376 0.000 1.009 253 I CB 1.194 39.317 38.000 0.204 0.000 1.301 253 I HN 0.479 nan 8.210 nan 0.000 0.503 254 G N 1.769 110.876 108.800 0.512 0.000 3.155 254 G HA2 0.226 4.184 3.960 -0.003 0.000 0.213 254 G HA3 0.226 4.184 3.960 -0.003 0.000 0.213 254 G C 0.367 175.716 174.900 0.749 0.000 1.196 254 G CA -0.200 45.292 45.100 0.654 0.000 0.846 254 G HN 0.373 nan 8.290 nan 0.000 0.516 255 L N 0.905 122.410 121.223 0.469 0.000 2.367 255 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 255 L C 0.333 177.278 176.870 0.127 0.000 1.129 255 L CA 0.094 54.934 54.840 -0.001 0.000 0.839 255 L CB 1.549 43.372 42.059 -0.392 0.000 1.133 255 L HN 0.035 nan 8.230 nan 0.000 0.453 256 T N 2.965 117.570 114.554 0.085 0.000 2.957 256 T HA 0.263 4.611 4.350 -0.003 0.000 0.336 256 T C -0.888 173.599 174.700 -0.355 0.000 1.462 256 T CA -0.841 61.132 62.100 -0.212 0.000 1.073 256 T CB 1.245 69.692 68.868 -0.701 0.000 1.319 256 T HN 0.448 nan 8.240 nan 0.000 0.485 257 K N 1.592 121.580 120.400 -0.687 0.000 2.295 257 K HA 0.713 5.031 4.320 -0.003 0.000 0.270 257 K C -0.391 175.926 176.600 -0.472 0.000 1.011 257 K CA -0.425 55.382 56.287 -0.801 0.000 0.953 257 K CB 1.064 33.013 32.500 -0.919 0.000 0.956 257 K HN 0.683 nan 8.250 nan 0.000 0.477 258 A N 1.218 123.800 122.820 -0.395 0.000 2.594 258 A HA 0.750 5.068 4.320 -0.003 0.000 0.295 258 A C -0.480 176.979 177.584 -0.209 0.000 1.071 258 A CA -0.126 51.762 52.037 -0.248 0.000 0.685 258 A CB 1.513 20.417 19.000 -0.161 0.000 1.285 258 A HN 0.838 nan 8.150 nan 0.000 0.405 259 G N -0.150 108.556 108.800 -0.156 0.000 2.814 259 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.677 259 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.677 259 G C 0.541 175.353 174.900 -0.148 0.000 1.429 259 G CA 0.160 45.185 45.100 -0.125 0.000 0.868 259 G HN 1.204 nan 8.290 nan 0.000 0.553 260 M N 0.296 119.828 119.600 -0.113 0.000 2.296 260 M HA -0.018 4.460 4.480 -0.003 0.000 0.265 260 M C 2.173 178.398 176.300 -0.125 0.000 1.064 260 M CA 1.697 56.928 55.300 -0.114 0.000 1.109 260 M CB -0.251 32.301 32.600 -0.081 0.000 1.396 260 M HN 0.600 nan 8.290 nan 0.000 0.430 261 E N 0.183 120.312 120.200 -0.119 0.000 2.347 261 E HA 0.005 4.353 4.350 -0.003 0.000 0.196 261 E C 1.470 177.967 176.600 -0.173 0.000 1.008 261 E CA 0.938 57.269 56.400 -0.116 0.000 0.852 261 E CB -0.350 29.301 29.700 -0.082 0.000 0.783 261 E HN 0.616 nan 8.360 nan 0.000 0.505 262 G N 2.454 111.110 108.800 -0.240 0.000 2.176 262 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.252 262 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.252 262 G C -0.414 174.210 174.900 -0.459 0.000 1.024 262 G CA 0.232 45.110 45.100 -0.370 0.000 0.755 262 G HN 0.155 nan 8.290 nan 0.000 0.507 263 D N -0.519 119.683 120.400 -0.329 0.000 2.399 263 D HA 0.266 4.904 4.640 -0.003 0.000 0.241 263 D C 0.926 176.931 176.300 -0.492 0.000 1.133 263 D CA 0.117 53.942 54.000 -0.292 0.000 0.890 263 D CB 0.448 41.174 40.800 -0.125 0.000 1.201 263 D HN 0.335 nan 8.370 nan 0.000 0.432 264 W N 1.074 122.097 121.300 -0.461 0.000 2.170 264 W HA 0.215 4.873 4.660 -0.003 0.000 0.336 264 W C 0.975 176.959 176.519 -0.892 0.000 1.283 264 W CA -0.063 56.819 57.345 -0.771 0.000 1.224 264 W CB 0.531 29.330 29.460 -1.102 0.000 1.132 264 W HN 0.230 nan 8.180 nan 0.000 0.571 265 S N 0.848 116.293 115.700 -0.425 0.000 2.638 265 S HA 0.613 5.081 4.470 -0.003 0.000 0.274 265 S C -1.701 172.780 174.600 -0.198 0.000 1.157 265 S CA -1.316 56.753 58.200 -0.218 0.000 0.826 265 S CB 1.069 64.230 63.200 -0.066 0.000 1.139 265 S HN 0.455 nan 8.310 nan 0.000 0.474 266 W N 0.740 122.179 121.300 0.232 0.000 2.478 266 W HA 0.571 5.231 4.660 -0.001 0.000 0.318 266 W C 1.317 177.923 176.519 0.145 0.000 1.062 266 W CA -0.865 56.603 57.345 0.205 0.000 1.210 266 W CB 1.787 31.364 29.460 0.195 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.098 123.283 119.914 0.452 0.000 2.720 267 V HA -0.258 3.860 4.120 -0.003 0.000 0.256 267 V C 1.606 177.689 176.094 -0.018 0.000 1.082 267 V CA 2.585 65.055 62.300 0.285 0.000 1.101 267 V CB -0.385 31.689 31.823 0.417 0.000 0.693 267 V HN 0.713 nan 8.190 nan 0.000 0.479 268 D N -1.942 118.437 120.400 -0.035 0.000 2.336 268 D HA -0.018 4.620 4.640 -0.003 0.000 0.229 268 D C 0.764 177.007 176.300 -0.095 0.000 1.061 268 D CA 0.718 54.521 54.000 -0.329 0.000 0.875 268 D CB -0.181 40.537 40.800 -0.136 0.000 0.904 268 D HN 0.509 nan 8.370 nan 0.000 0.525 269 D N -1.194 119.246 120.400 0.065 0.000 2.911 269 D HA -0.145 4.494 4.640 -0.003 0.000 0.199 269 D C -0.563 175.836 176.300 0.166 0.000 1.041 269 D CA 1.059 55.127 54.000 0.115 0.000 1.013 269 D CB -2.171 38.662 40.800 0.054 0.000 1.093 269 D HN 0.286 nan 8.370 nan 0.000 0.431 270 T N 2.463 117.129 114.554 0.186 0.000 2.866 270 T HA 0.205 4.553 4.350 -0.003 0.000 0.293 270 T C -2.214 172.722 174.700 0.393 0.000 1.005 270 T CA -0.356 61.867 62.100 0.206 0.000 1.162 270 T CB 0.844 69.737 68.868 0.042 0.000 0.968 270 T HN -0.032 nan 8.240 nan 0.000 0.530 271 P HA 0.108 nan 4.420 nan 0.000 0.265 271 P C -0.561 177.023 177.300 0.475 0.000 1.193 271 P CA -0.290 63.004 63.100 0.323 0.000 0.765 271 P CB 0.254 32.081 31.700 0.212 0.000 0.823 272 F N 3.750 123.889 119.950 0.315 0.000 2.424 272 F HA 0.278 4.804 4.527 -0.002 0.000 0.356 272 F C 0.521 176.488 175.800 0.277 0.000 1.110 272 F CA -0.376 57.806 58.000 0.305 0.000 1.161 272 F CB 0.396 39.426 39.000 0.050 0.000 1.115 272 F HN 0.165 nan 8.300 nan 0.000 0.507 273 N N 6.491 125.081 118.700 -0.182 0.000 2.527 273 N HA 0.084 4.823 4.740 -0.003 0.000 0.236 273 N C 0.698 176.121 175.510 -0.145 0.000 0.999 273 N CA -0.113 52.910 53.050 -0.046 0.000 0.935 273 N CB 1.193 39.697 38.487 0.028 0.000 1.132 273 N HN 0.879 nan 8.380 nan 0.000 0.511 274 K N 2.568 123.041 120.400 0.122 0.000 2.057 274 K HA -0.047 4.271 4.320 -0.003 0.000 0.207 274 K C 1.232 177.930 176.600 0.164 0.000 1.049 274 K CA 1.117 57.574 56.287 0.283 0.000 0.931 274 K CB 0.240 32.959 32.500 0.364 0.000 0.714 274 K HN 0.306 nan 8.250 nan 0.000 0.440 275 V N 1.278 121.250 119.914 0.098 0.000 2.307 275 V HA -0.203 3.916 4.120 -0.003 0.000 0.245 275 V C 2.215 178.309 176.094 0.001 0.000 1.045 275 V CA 1.583 63.915 62.300 0.053 0.000 1.024 275 V CB -0.308 31.541 31.823 0.044 0.000 0.651 275 V HN 0.411 nan 8.190 nan 0.000 0.449 276 Q N -0.004 119.791 119.800 -0.008 0.000 2.435 276 Q HA -0.005 4.334 4.340 -0.003 0.000 0.207 276 Q C 2.224 178.148 176.000 -0.127 0.000 0.956 276 Q CA 1.285 57.058 55.803 -0.050 0.000 0.917 276 Q CB 0.053 28.801 28.738 0.016 0.000 0.997 276 Q HN 0.800 nan 8.270 nan 0.000 0.497 277 S N -1.692 113.973 115.700 -0.058 0.000 2.539 277 S HA 0.288 4.756 4.470 -0.003 0.000 0.221 277 S C 1.838 176.404 174.600 -0.057 0.000 0.987 277 S CA 0.297 58.490 58.200 -0.011 0.000 0.929 277 S CB 0.388 63.696 63.200 0.179 0.000 0.832 277 S HN 0.214 nan 8.310 nan 0.000 0.492 278 A N 3.573 126.401 122.820 0.014 0.000 1.978 278 A HA -0.151 4.167 4.320 -0.003 0.000 0.220 278 A C 2.305 179.868 177.584 -0.036 0.000 1.170 278 A CA 1.517 53.627 52.037 0.121 0.000 0.636 278 A CB -0.777 18.261 19.000 0.065 0.000 0.810 278 A HN 0.779 nan 8.150 nan 0.000 0.448 279 R N -2.115 118.175 120.500 -0.349 0.000 2.276 279 R HA 0.043 4.381 4.340 -0.003 0.000 0.203 279 R C 0.657 176.678 176.300 -0.465 0.000 1.017 279 R CA 1.080 56.928 56.100 -0.420 0.000 1.010 279 R CB -0.379 29.581 30.300 -0.566 0.000 0.900 279 R HN 0.377 nan 8.270 nan 0.000 0.469 280 F N -0.447 119.220 119.950 -0.472 0.000 2.749 280 F HA 0.298 4.823 4.527 -0.003 0.000 0.300 280 F C 0.201 175.410 175.800 -0.986 0.000 1.103 280 F CA -1.223 56.191 58.000 -0.977 0.000 1.342 280 F CB -0.154 37.709 39.000 -1.895 0.000 1.098 280 F HN -0.062 nan 8.300 nan 0.000 0.586 281 W N 0.860 121.991 121.300 -0.282 0.000 2.251 281 W HA 0.440 5.099 4.660 -0.002 0.000 0.329 281 W C 0.278 176.763 176.519 -0.055 0.000 1.234 281 W CA -0.775 56.534 57.345 -0.061 0.000 1.228 281 W CB 0.358 29.834 29.460 0.027 0.000 1.135 281 W HN -0.311 nan 8.180 nan 0.000 0.576 282 I N 4.797 125.529 120.570 0.269 0.000 2.710 282 I HA -0.016 4.152 4.170 -0.003 0.000 0.286 282 I C -1.699 174.499 176.117 0.136 0.000 1.181 282 I CA -1.566 59.821 61.300 0.145 0.000 1.430 282 I CB 0.066 38.145 38.000 0.132 0.000 1.367 282 I HN -0.020 nan 8.210 nan 0.000 0.577 283 P HA -0.046 nan 4.420 nan 0.000 0.260 283 P C 0.754 178.077 177.300 0.038 0.000 1.172 283 P CA 0.965 64.091 63.100 0.043 0.000 0.760 283 P CB 0.416 32.128 31.700 0.019 0.000 0.773 284 G N 1.728 110.539 108.800 0.018 0.000 2.213 284 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.236 284 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.236 284 G C 0.004 174.897 174.900 -0.012 0.000 0.991 284 G CA -0.357 44.744 45.100 0.003 0.000 0.629 284 G HN 0.519 nan 8.290 nan 0.000 0.517 285 E N 1.409 121.612 120.200 0.005 0.000 2.212 285 E HA 0.506 4.854 4.350 -0.003 0.000 0.270 285 E C -2.612 173.744 176.600 -0.406 0.000 0.956 285 E CA -1.934 54.436 56.400 -0.050 0.000 0.825 285 E CB 1.971 31.785 29.700 0.190 0.000 1.167 285 E HN 0.234 nan 8.360 nan 0.000 0.400 286 P HA 0.107 nan 4.420 nan 0.000 0.281 286 P C -0.056 177.153 177.300 -0.153 0.000 1.252 286 P CA -0.234 62.599 63.100 -0.445 0.000 0.778 286 P CB 0.518 31.882 31.700 -0.560 0.000 0.895 287 N N 1.844 120.529 118.700 -0.026 0.000 2.205 287 N HA -0.059 4.679 4.740 -0.003 0.000 0.201 287 N C 0.434 175.965 175.510 0.034 0.000 1.128 287 N CA -0.400 52.650 53.050 -0.000 0.000 0.867 287 N CB -0.899 37.594 38.487 0.011 0.000 0.996 287 N HN 0.211 nan 8.380 nan 0.000 0.503 288 N N 0.665 119.410 118.700 0.076 0.000 2.699 288 N HA -0.233 4.505 4.740 -0.003 0.000 0.256 288 N C -0.619 174.920 175.510 0.049 0.000 0.993 288 N CA 0.706 53.808 53.050 0.087 0.000 0.759 288 N CB -1.407 37.133 38.487 0.088 0.000 0.906 288 N HN 0.604 nan 8.380 nan 0.000 0.541 289 A N 0.509 123.357 122.820 0.048 0.000 2.546 289 A HA 0.469 4.788 4.320 -0.003 0.000 0.243 289 A C 1.773 179.367 177.584 0.016 0.000 1.063 289 A CA 0.760 52.817 52.037 0.033 0.000 0.757 289 A CB -0.412 18.613 19.000 0.042 0.000 0.991 289 A HN 1.649 nan 8.150 nan 0.000 0.503 290 G N 2.188 110.997 108.800 0.015 0.000 2.187 290 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.261 290 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.261 290 G C 0.530 175.433 174.900 0.005 0.000 1.000 290 G CA 0.907 46.012 45.100 0.008 0.000 0.718 290 G HN 2.016 nan 8.290 nan 0.000 0.519 291 N N -0.540 118.170 118.700 0.016 0.000 2.721 291 N HA -0.225 4.514 4.740 -0.003 0.000 0.249 291 N C 0.255 175.777 175.510 0.020 0.000 1.072 291 N CA 1.495 54.573 53.050 0.048 0.000 0.710 291 N CB -1.172 37.345 38.487 0.050 0.000 0.993 291 N HN 0.900 nan 8.380 nan 0.000 0.547 292 N N -0.107 118.506 118.700 -0.145 0.000 2.471 292 N HA 0.049 4.787 4.740 -0.003 0.000 0.270 292 N C -1.387 173.796 175.510 -0.545 0.000 1.490 292 N CA -0.114 52.690 53.050 -0.410 0.000 0.850 292 N CB 0.406 38.805 38.487 -0.145 0.000 1.411 292 N HN 0.265 nan 8.380 nan 0.000 0.488 293 E N 0.873 120.791 120.200 -0.469 0.000 2.376 293 E HA 0.173 4.521 4.350 -0.003 0.000 0.236 293 E C -0.583 176.012 176.600 -0.010 0.000 0.962 293 E CA -0.465 55.855 56.400 -0.133 0.000 0.768 293 E CB 0.529 30.286 29.700 0.094 0.000 1.236 293 E HN 0.319 nan 8.360 nan 0.000 0.431 294 H N -0.260 118.843 119.070 0.055 0.000 2.672 294 H HA 0.242 4.796 4.556 -0.003 0.000 0.277 294 H C 0.079 175.298 175.328 -0.181 0.000 1.074 294 H CA -0.430 55.518 56.048 -0.167 0.000 1.173 294 H CB 0.223 29.831 29.762 -0.256 0.000 1.558 294 H HN 0.283 nan 8.280 nan 0.000 0.539 295 c N -0.249 118.448 118.600 0.161 0.000 3.044 295 c HA 0.834 5.403 4.570 -0.003 0.000 0.315 295 c C 0.905 175.259 174.090 0.440 0.000 1.320 295 c CA -0.796 55.534 56.329 0.001 0.000 1.582 295 c CB 1.947 44.025 42.510 -0.719 0.000 2.039 295 c HN 0.574 nan 8.230 nan 0.000 0.466 296 G N 1.519 110.529 108.800 0.350 0.000 2.566 296 G HA2 0.659 4.617 3.960 -0.003 0.000 0.311 296 G HA3 0.659 4.617 3.960 -0.003 0.000 0.311 296 G C -1.313 173.824 174.900 0.394 0.000 1.322 296 G CA -0.321 44.910 45.100 0.217 0.000 0.969 296 G HN 0.892 nan 8.290 nan 0.000 0.490 297 N N 0.281 119.097 118.700 0.193 0.000 2.380 297 N HA 0.570 5.309 4.740 -0.003 0.000 0.290 297 N C -0.968 174.543 175.510 0.000 0.000 1.236 297 N CA -1.035 52.054 53.050 0.065 0.000 0.780 297 N CB 1.593 39.847 38.487 -0.389 0.000 1.438 297 N HN 0.347 nan 8.380 nan 0.000 0.491 298 I N 0.451 121.049 120.570 0.046 0.000 2.342 298 I HA 0.236 4.404 4.170 -0.003 0.000 0.291 298 I C 1.095 177.243 176.117 0.052 0.000 1.010 298 I CA -0.286 61.096 61.300 0.136 0.000 1.308 298 I CB 1.407 39.519 38.000 0.186 0.000 1.400 298 I HN 0.776 nan 8.210 nan 0.000 0.488 299 K N 4.776 125.208 120.400 0.053 0.000 2.509 299 K HA 0.372 4.690 4.320 -0.003 0.000 0.205 299 K C 0.418 177.022 176.600 0.006 0.000 1.336 299 K CA -0.019 56.260 56.287 -0.012 0.000 0.912 299 K CB 0.661 33.139 32.500 -0.037 0.000 1.568 299 K HN 0.621 nan 8.250 nan 0.000 0.475 300 A N 2.511 125.330 122.820 -0.002 0.000 2.327 300 A HA 0.413 4.731 4.320 -0.003 0.000 0.283 300 A C -2.472 175.035 177.584 -0.129 0.000 1.127 300 A CA -1.365 50.640 52.037 -0.054 0.000 0.810 300 A CB 0.336 19.298 19.000 -0.064 0.000 1.066 300 A HN 0.153 nan 8.150 nan 0.000 0.492 301 P HA 0.222 nan 4.420 nan 0.000 0.225 301 P C -0.565 176.288 177.300 -0.744 0.000 1.813 301 P CA 0.421 63.370 63.100 -0.252 0.000 1.013 301 P CB 0.173 31.858 31.700 -0.026 0.000 1.961 302 S N 0.556 115.576 115.700 -1.134 0.000 2.565 302 S HA 0.301 4.770 4.470 -0.003 0.000 0.269 302 S C 0.728 174.873 174.600 -0.759 0.000 1.153 302 S CA -0.690 56.966 58.200 -0.906 0.000 0.835 302 S CB 0.604 63.582 63.200 -0.370 0.000 1.122 302 S HN 0.054 nan 8.310 nan 0.000 0.462 303 L N 1.443 122.473 121.223 -0.322 0.000 2.127 303 L HA -0.060 4.278 4.340 -0.003 0.000 0.211 303 L C 0.994 177.832 176.870 -0.053 0.000 1.089 303 L CA 1.271 56.107 54.840 -0.007 0.000 0.757 303 L CB -0.244 41.879 42.059 0.106 0.000 0.899 303 L HN 0.692 nan 8.230 nan 0.000 0.434 304 Q N -0.543 119.185 119.800 -0.119 0.000 2.678 304 Q HA 0.233 4.571 4.340 -0.003 0.000 0.222 304 Q C 0.592 176.530 176.000 -0.103 0.000 1.281 304 Q CA 0.061 55.802 55.803 -0.102 0.000 0.994 304 Q CB 0.860 29.561 28.738 -0.062 0.000 1.452 304 Q HN 0.296 nan 8.270 nan 0.000 0.570 305 A N 1.868 124.613 122.820 -0.125 0.000 2.138 305 A HA 0.130 4.448 4.320 -0.003 0.000 0.203 305 A C -0.322 177.356 177.584 0.158 0.000 1.286 305 A CA -0.290 51.737 52.037 -0.018 0.000 0.929 305 A CB 0.499 19.505 19.000 0.011 0.000 0.975 305 A HN 0.504 nan 8.150 nan 0.000 0.480 306 W N 0.688 121.951 121.300 -0.061 0.000 2.202 306 W HA 0.591 5.249 4.660 -0.004 0.000 0.332 306 W C 0.152 176.721 176.519 0.082 0.000 1.263 306 W CA -0.834 56.422 57.345 -0.148 0.000 1.223 306 W CB -0.056 29.010 29.460 -0.657 0.000 1.128 306 W HN 0.343 nan 8.180 nan 0.000 0.573 307 N N 1.443 120.330 118.700 0.313 0.000 2.277 307 N HA 0.187 4.925 4.740 -0.003 0.000 0.286 307 N C -1.648 174.053 175.510 0.317 0.000 1.140 307 N CA -0.562 52.688 53.050 0.332 0.000 0.799 307 N CB 1.475 40.056 38.487 0.155 0.000 1.596 307 N HN 0.314 nan 8.380 nan 0.000 0.473 308 D N 1.524 122.137 120.400 0.354 0.000 2.225 308 D HA 0.612 5.251 4.640 -0.003 0.000 0.248 308 D C -0.855 175.620 176.300 0.291 0.000 1.096 308 D CA -0.535 53.676 54.000 0.351 0.000 0.863 308 D CB 1.487 42.557 40.800 0.449 0.000 1.156 308 D HN 0.579 nan 8.370 nan 0.000 0.450 309 A N 2.660 125.698 122.820 0.364 0.000 2.566 309 A HA 0.680 4.998 4.320 -0.003 0.000 0.292 309 A C -2.957 174.881 177.584 0.423 0.000 1.112 309 A CA -1.692 50.554 52.037 0.348 0.000 0.707 309 A CB 1.451 20.640 19.000 0.315 0.000 1.302 309 A HN 0.404 nan 8.150 nan 0.000 0.409 310 P HA 0.223 nan 4.420 nan 0.000 0.271 310 P C 0.551 178.089 177.300 0.398 0.000 1.220 310 P CA -0.224 63.013 63.100 0.227 0.000 0.768 310 P CB 0.419 32.208 31.700 0.148 0.000 0.848 311 c N 1.595 120.297 118.600 0.170 0.000 2.410 311 c HA -0.110 4.459 4.570 -0.003 0.000 0.281 311 c C 1.683 175.897 174.090 0.207 0.000 1.318 311 c CA 1.026 57.388 56.329 0.054 0.000 1.776 311 c CB -1.241 41.217 42.510 -0.087 0.000 1.942 311 c HN 0.605 nan 8.230 nan 0.000 0.508 312 D N 0.268 120.794 120.400 0.211 0.000 2.340 312 D HA 0.037 4.676 4.640 -0.003 0.000 0.220 312 D C 0.770 177.203 176.300 0.222 0.000 1.039 312 D CA 0.427 54.542 54.000 0.191 0.000 0.866 312 D CB -0.028 40.840 40.800 0.113 0.000 0.913 312 D HN 0.556 nan 8.370 nan 0.000 0.523 313 K N 1.296 121.895 120.400 0.333 0.000 2.237 313 K HA 0.148 4.467 4.320 -0.003 0.000 0.270 313 K C 0.063 176.775 176.600 0.187 0.000 1.015 313 K CA -0.194 56.189 56.287 0.161 0.000 0.949 313 K CB 0.783 33.346 32.500 0.104 0.000 0.976 313 K HN -0.070 nan 8.250 nan 0.000 0.472 314 T N 0.470 114.931 114.554 -0.156 0.000 2.767 314 T HA 0.552 4.900 4.350 -0.003 0.000 0.284 314 T C -0.513 173.898 174.700 -0.482 0.000 0.973 314 T CA -0.643 61.421 62.100 -0.060 0.000 0.996 314 T CB 0.199 69.053 68.868 -0.024 0.000 0.927 314 T HN 0.281 nan 8.240 nan 0.000 0.456 315 F N 0.717 120.691 119.950 0.040 0.000 2.643 315 F HA 0.543 5.069 4.527 -0.003 0.000 0.314 315 F C 0.146 175.952 175.800 0.011 0.000 1.096 315 F CA -1.602 56.275 58.000 -0.205 0.000 0.953 315 F CB 1.471 40.057 39.000 -0.690 0.000 1.345 315 F HN 0.485 nan 8.300 nan 0.000 0.468 316 L N 1.619 122.879 121.223 0.061 0.000 2.483 316 L HA 0.201 4.540 4.340 -0.003 0.000 0.277 316 L C -0.578 176.448 176.870 0.261 0.000 1.248 316 L CA 0.267 55.087 54.840 -0.033 0.000 0.825 316 L CB 0.045 41.776 42.059 -0.548 0.000 1.096 316 L HN 0.613 nan 8.230 nan 0.000 0.512 317 F N -0.819 119.301 119.950 0.285 0.000 2.645 317 F HA 0.739 5.265 4.527 -0.003 0.000 0.310 317 F C -1.027 174.899 175.800 0.210 0.000 1.102 317 F CA -1.234 56.969 58.000 0.339 0.000 0.952 317 F CB 1.152 40.321 39.000 0.282 0.000 1.326 317 F HN 0.047 nan 8.300 nan 0.000 0.456 318 I N 2.362 123.062 120.570 0.217 0.000 2.410 318 I HA 0.416 4.584 4.170 -0.003 0.000 0.286 318 I C -0.892 175.283 176.117 0.096 0.000 1.009 318 I CA -0.594 60.610 61.300 -0.160 0.000 1.111 318 I CB 1.535 39.226 38.000 -0.516 0.000 1.262 318 I HN 0.698 nan 8.210 nan 0.000 0.443 319 c N 4.940 123.622 118.600 0.137 0.000 2.398 319 c HA 0.501 5.070 4.570 -0.003 0.000 0.364 319 c C 0.310 174.525 174.090 0.209 0.000 1.219 319 c CA -0.573 55.895 56.329 0.233 0.000 2.312 319 c CB 1.001 43.700 42.510 0.316 0.000 2.428 319 c HN 0.699 nan 8.230 nan 0.000 0.564 320 K N 1.854 122.374 120.400 0.199 0.000 2.397 320 K HA 0.600 4.918 4.320 -0.003 0.000 0.253 320 K C -0.911 175.765 176.600 0.126 0.000 0.932 320 K CA -0.443 55.855 56.287 0.019 0.000 0.795 320 K CB 1.061 33.463 32.500 -0.163 0.000 1.159 320 K HN 0.815 nan 8.250 nan 0.000 0.424 321 R N 5.023 125.592 120.500 0.116 0.000 2.514 321 R HA 0.412 4.750 4.340 -0.003 0.000 0.296 321 R C -2.759 173.585 176.300 0.073 0.000 1.012 321 R CA -1.920 54.221 56.100 0.068 0.000 0.897 321 R CB 1.745 31.987 30.300 -0.097 0.000 1.184 321 R HN 0.412 nan 8.270 nan 0.000 0.440 322 P HA -0.042 nan 4.420 nan 0.000 0.268 322 P C -1.482 175.927 177.300 0.182 0.000 1.205 322 P CA -0.048 63.095 63.100 0.072 0.000 0.771 322 P CB 0.249 31.966 31.700 0.028 0.000 0.858 323 Y N 3.708 124.065 120.300 0.095 0.000 2.327 323 Y HA 0.391 4.938 4.550 -0.005 0.000 0.336 323 Y C -0.722 175.221 175.900 0.072 0.000 1.035 323 Y CA -0.728 57.466 58.100 0.156 0.000 1.165 323 Y CB 0.691 39.257 38.460 0.177 0.000 1.181 323 Y HN 0.054 nan 8.280 nan 0.000 0.494 324 V N 9.129 128.703 119.914 -0.567 0.000 2.305 324 V HA 0.315 4.434 4.120 -0.003 0.000 0.275 324 V C -1.823 173.851 176.094 -0.700 0.000 1.020 324 V CA -1.494 60.495 62.300 -0.518 0.000 0.811 324 V CB 0.263 31.951 31.823 -0.225 0.000 1.031 324 V HN 0.774 nan 8.190 nan 0.000 0.439 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.819 63.100 -0.468 0.000 0.800 325 P CB 0.000 31.561 31.700 -0.232 0.000 0.726