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 3p5d_1_B 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 3.961 3.960 0.002 0.000 0.244 198 G C 0.000 175.063 174.900 0.272 0.000 0.946 198 G CA 0.000 45.239 45.100 0.232 0.000 0.502 199 W N 2.765 124.252 121.300 0.311 0.000 2.251 199 W HA 0.536 5.196 4.660 0.001 0.000 0.327 199 W C 0.705 177.516 176.519 0.488 0.000 1.361 199 W CA -0.038 57.556 57.345 0.415 0.000 1.234 199 W CB 0.636 30.281 29.460 0.309 0.000 1.212 199 W HN -0.130 nan 8.180 nan 0.000 0.557 200 K N 2.745 123.591 120.400 0.742 0.000 2.110 200 K HA 0.358 4.679 4.320 0.002 0.000 0.263 200 K C -1.167 175.895 176.600 0.770 0.000 0.975 200 K CA -1.068 55.618 56.287 0.665 0.000 0.895 200 K CB 1.327 34.167 32.500 0.567 0.000 1.060 200 K HN 0.368 nan 8.250 nan 0.000 0.448 201 Y N 2.161 122.681 120.300 0.367 0.000 2.377 201 Y HA 0.515 5.066 4.550 0.002 0.000 0.339 201 Y C -1.544 174.342 175.900 -0.024 0.000 1.011 201 Y CA -1.294 56.830 58.100 0.040 0.000 1.093 201 Y CB 0.925 39.278 38.460 -0.178 0.000 1.201 201 Y HN 0.548 nan 8.280 nan 0.000 0.455 202 F N 6.067 125.346 119.950 -1.119 0.000 2.651 202 F HA 0.322 4.850 4.527 0.002 0.000 0.329 202 F C -0.663 174.596 175.800 -0.901 0.000 1.186 202 F CA -1.322 56.048 58.000 -1.050 0.000 1.046 202 F CB 1.103 39.271 39.000 -1.387 0.000 1.296 202 F HN 0.637 nan 8.300 nan 0.000 0.497 203 K N 4.874 124.441 120.400 -1.387 0.000 3.490 203 K HA -0.186 4.135 4.320 0.002 0.000 0.273 203 K C 0.885 177.148 176.600 -0.561 0.000 0.916 203 K CA 1.089 56.817 56.287 -0.932 0.000 0.718 203 K CB -1.552 30.318 32.500 -1.051 0.000 1.477 203 K HN 1.513 nan 8.250 nan 0.000 0.452 204 G N -0.600 107.873 108.800 -0.545 0.000 2.176 204 G HA2 -0.272 3.689 3.960 0.002 0.000 0.253 204 G HA3 -0.272 3.689 3.960 0.002 0.000 0.253 204 G C -0.183 174.656 174.900 -0.102 0.000 0.979 204 G CA 0.223 45.252 45.100 -0.119 0.000 0.641 204 G HN 0.463 nan 8.290 nan 0.000 0.530 205 N N -0.598 117.900 118.700 -0.336 0.000 2.265 205 N HA 0.710 5.451 4.740 0.002 0.000 0.300 205 N C -1.192 174.131 175.510 -0.312 0.000 1.148 205 N CA -0.395 52.504 53.050 -0.251 0.000 0.772 205 N CB 1.422 39.717 38.487 -0.320 0.000 1.434 205 N HN -0.004 nan 8.380 nan 0.000 0.481 206 F N 1.054 121.022 119.950 0.032 0.000 2.458 206 F HA 0.474 5.003 4.527 0.003 0.000 0.330 206 F C -0.277 175.695 175.800 0.288 0.000 1.082 206 F CA -0.370 57.820 58.000 0.317 0.000 0.995 206 F CB 0.957 40.143 39.000 0.310 0.000 1.170 206 F HN 0.312 nan 8.300 nan 0.000 0.478 207 Y N 1.113 121.936 120.300 0.873 0.000 2.462 207 Y HA 0.409 4.961 4.550 0.002 0.000 0.346 207 Y C -1.280 174.831 175.900 0.352 0.000 0.976 207 Y CA -1.222 57.240 58.100 0.604 0.000 1.044 207 Y CB 1.805 40.574 38.460 0.514 0.000 1.230 207 Y HN 0.473 nan 8.280 nan 0.000 0.455 208 Y N 3.342 123.543 120.300 -0.165 0.000 2.345 208 Y HA 0.535 5.087 4.550 0.003 0.000 0.331 208 Y C -1.717 173.986 175.900 -0.329 0.000 0.959 208 Y CA -1.690 56.075 58.100 -0.558 0.000 1.204 208 Y CB 0.486 38.164 38.460 -1.303 0.000 1.135 208 Y HN 0.533 nan 8.280 nan 0.000 0.477 209 F N 5.007 124.548 119.950 -0.682 0.000 2.404 209 F HA 0.295 4.824 4.527 0.002 0.000 0.358 209 F C 0.837 176.123 175.800 -0.858 0.000 1.120 209 F CA -0.534 57.102 58.000 -0.607 0.000 1.144 209 F CB 1.014 39.711 39.000 -0.506 0.000 1.133 209 F HN 0.548 nan 8.300 nan 0.000 0.495 210 S N 4.140 119.434 115.700 -0.678 0.000 2.603 210 S HA 0.376 4.848 4.470 0.002 0.000 0.268 210 S C 0.516 174.862 174.600 -0.424 0.000 1.317 210 S CA -0.685 57.009 58.200 -0.843 0.000 1.012 210 S CB 1.003 63.257 63.200 -1.577 0.000 0.926 210 S HN 0.712 nan 8.310 nan 0.000 0.539 211 L N 0.557 121.589 121.223 -0.319 0.000 2.638 211 L HA 0.461 4.803 4.340 0.002 0.000 0.232 211 L C 0.005 176.801 176.870 -0.123 0.000 1.099 211 L CA 0.143 54.881 54.840 -0.169 0.000 0.883 211 L CB -0.073 41.922 42.059 -0.106 0.000 1.136 211 L HN 0.568 nan 8.230 nan 0.000 0.492 212 I N 1.672 122.164 120.570 -0.131 0.000 2.474 212 I HA 0.343 4.514 4.170 0.002 0.000 0.294 212 I C -2.361 173.776 176.117 0.033 0.000 1.005 212 I CA -1.910 59.369 61.300 -0.036 0.000 1.113 212 I CB 2.756 40.760 38.000 0.006 0.000 1.289 212 I HN -0.244 nan 8.210 nan 0.000 0.436 213 P HA 0.409 nan 4.420 nan 0.000 0.281 213 P C -1.365 176.064 177.300 0.215 0.000 1.249 213 P CA -0.566 62.626 63.100 0.152 0.000 0.810 213 P CB 1.637 33.366 31.700 0.048 0.000 1.008 214 K N -0.350 120.240 120.400 0.318 0.000 2.555 214 K HA 0.395 4.716 4.320 0.002 0.000 0.279 214 K C -0.055 176.737 176.600 0.320 0.000 0.986 214 K CA -0.671 55.743 56.287 0.211 0.000 0.880 214 K CB 1.676 34.201 32.500 0.042 0.000 1.474 214 K HN 0.462 nan 8.250 nan 0.000 0.433 215 T N -2.281 112.394 114.554 0.202 0.000 2.748 215 T HA -0.014 4.337 4.350 0.002 0.000 0.304 215 T C 0.959 175.675 174.700 0.028 0.000 1.041 215 T CA -0.228 62.022 62.100 0.250 0.000 1.033 215 T CB 0.445 69.409 68.868 0.161 0.000 0.995 215 T HN 0.781 nan 8.240 nan 0.000 0.536 216 W N 0.466 121.446 121.300 -0.533 0.000 2.335 216 W HA -0.170 4.491 4.660 0.002 0.000 0.311 216 W C 2.129 178.418 176.519 -0.382 0.000 1.213 216 W CA 1.270 58.005 57.345 -1.017 0.000 1.274 216 W CB -0.489 28.217 29.460 -1.258 0.000 1.148 216 W HN 0.832 nan 8.180 nan 0.000 0.498 217 Y N 0.582 120.900 120.300 0.030 0.000 2.220 217 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 217 Y C 2.616 178.430 175.900 -0.144 0.000 1.129 217 Y CA 2.201 60.306 58.100 0.008 0.000 1.161 217 Y CB -0.825 37.722 38.460 0.145 0.000 0.997 217 Y HN -0.186 nan 8.280 nan 0.000 0.522 218 S N 0.113 115.703 115.700 -0.184 0.000 2.399 218 S HA -0.163 4.308 4.470 0.002 0.000 0.231 218 S C 2.219 176.580 174.600 -0.398 0.000 1.022 218 S CA 0.870 58.918 58.200 -0.252 0.000 0.983 218 S CB -0.619 62.534 63.200 -0.078 0.000 0.803 218 S HN 0.606 nan 8.310 nan 0.000 0.480 219 A N 1.619 124.105 122.820 -0.557 0.000 1.855 219 A HA -0.113 4.208 4.320 0.002 0.000 0.215 219 A C 2.025 179.149 177.584 -0.767 0.000 1.191 219 A CA 1.833 53.255 52.037 -1.024 0.000 0.613 219 A CB -0.729 17.635 19.000 -1.061 0.000 0.829 219 A HN 0.458 nan 8.150 nan 0.000 0.442 220 E N 0.251 120.004 120.200 -0.745 0.000 2.085 220 E HA -0.246 4.105 4.350 0.002 0.000 0.194 220 E C 2.076 178.433 176.600 -0.405 0.000 0.994 220 E CA 2.077 58.126 56.400 -0.584 0.000 0.801 220 E CB -0.409 28.853 29.700 -0.730 0.000 0.743 220 E HN 0.702 nan 8.360 nan 0.000 0.453 221 Q N -1.123 118.359 119.800 -0.529 0.000 2.124 221 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 221 Q C 2.051 177.927 176.000 -0.206 0.000 0.977 221 Q CA 1.370 56.943 55.803 -0.383 0.000 0.850 221 Q CB -0.279 28.189 28.738 -0.450 0.000 0.901 221 Q HN 0.405 nan 8.270 nan 0.000 0.429 222 F N 0.442 120.203 119.950 -0.315 0.000 2.102 222 F HA -0.288 4.240 4.527 0.002 0.000 0.298 222 F C 2.216 177.947 175.800 -0.115 0.000 1.105 222 F CA 1.295 59.184 58.000 -0.185 0.000 1.239 222 F CB -0.289 38.608 39.000 -0.172 0.000 0.991 222 F HN 0.075 nan 8.300 nan 0.000 0.474 223 c N -0.321 118.348 118.600 0.115 0.000 2.413 223 c HA -0.175 4.396 4.570 0.002 0.000 0.276 223 c C 2.815 176.852 174.090 -0.089 0.000 1.236 223 c CA 1.120 57.511 56.329 0.102 0.000 1.735 223 c CB -1.274 41.302 42.510 0.109 0.000 2.031 223 c HN 0.428 nan 8.230 nan 0.000 0.474 224 V N 1.900 121.717 119.914 -0.162 0.000 2.407 224 V HA -0.177 3.945 4.120 0.002 0.000 0.248 224 V C 2.612 178.587 176.094 -0.197 0.000 1.055 224 V CA 2.396 64.571 62.300 -0.208 0.000 1.049 224 V CB -0.859 30.870 31.823 -0.157 0.000 0.662 224 V HN 0.785 nan 8.190 nan 0.000 0.455 225 S N 0.337 115.899 115.700 -0.230 0.000 2.474 225 S HA -0.129 4.343 4.470 0.002 0.000 0.235 225 S C 1.603 176.045 174.600 -0.263 0.000 0.997 225 S CA 0.721 58.771 58.200 -0.251 0.000 0.949 225 S CB -0.213 62.799 63.200 -0.313 0.000 0.766 225 S HN 0.497 nan 8.310 nan 0.000 0.517 226 R N 1.617 121.962 120.500 -0.258 0.000 2.552 226 R HA 0.332 4.673 4.340 0.002 0.000 0.314 226 R C 0.134 176.357 176.300 -0.127 0.000 1.041 226 R CA -0.244 55.760 56.100 -0.159 0.000 1.076 226 R CB -1.472 28.808 30.300 -0.033 0.000 1.290 226 R HN 0.468 nan 8.270 nan 0.000 0.563 227 N N 1.371 119.972 118.700 -0.164 0.000 2.740 227 N HA -0.175 4.567 4.740 0.002 0.000 0.248 227 N C -0.841 174.559 175.510 -0.182 0.000 1.062 227 N CA 1.152 54.093 53.050 -0.182 0.000 0.704 227 N CB -0.452 37.926 38.487 -0.182 0.000 0.968 227 N HN 0.512 nan 8.380 nan 0.000 0.547 228 S N -1.314 114.283 115.700 -0.171 0.000 2.819 228 S HA 0.700 5.171 4.470 0.002 0.000 0.299 228 S C -0.959 173.464 174.600 -0.294 0.000 1.192 228 S CA -0.846 57.292 58.200 -0.104 0.000 0.847 228 S CB 3.034 66.368 63.200 0.224 0.000 1.224 228 S HN 0.235 nan 8.310 nan 0.000 0.537 229 H N -0.735 118.396 119.070 0.101 0.000 2.985 229 H HA 0.488 5.045 4.556 0.002 0.000 0.360 229 H C -0.774 174.603 175.328 0.081 0.000 1.221 229 H CA -0.742 55.343 56.048 0.061 0.000 1.121 229 H CB 1.248 31.052 29.762 0.069 0.000 1.854 229 H HN 0.543 nan 8.280 nan 0.000 0.551 230 L N 1.256 122.576 121.223 0.162 0.000 2.514 230 L HA -0.030 4.311 4.340 0.002 0.000 0.280 230 L C 1.241 178.229 176.870 0.195 0.000 1.223 230 L CA 0.538 55.455 54.840 0.128 0.000 0.864 230 L CB 0.251 42.280 42.059 -0.050 0.000 1.118 230 L HN 0.507 nan 8.230 nan 0.000 0.494 231 T N 2.250 116.909 114.554 0.175 0.000 2.930 231 T HA 0.163 4.515 4.350 0.002 0.000 0.306 231 T C 0.404 175.090 174.700 -0.023 0.000 1.045 231 T CA -0.662 61.509 62.100 0.118 0.000 1.134 231 T CB 0.396 69.373 68.868 0.180 0.000 0.961 231 T HN 0.748 nan 8.240 nan 0.000 0.545 232 S N 3.097 118.633 115.700 -0.273 0.000 2.669 232 S HA 0.681 5.153 4.470 0.002 0.000 0.270 232 S C -0.584 173.550 174.600 -0.777 0.000 1.225 232 S CA -0.842 56.705 58.200 -1.088 0.000 0.991 232 S CB 1.324 63.863 63.200 -1.103 0.000 0.987 232 S HN 0.583 nan 8.310 nan 0.000 0.552 233 V N 1.442 120.755 119.914 -1.002 0.000 2.488 233 V HA 0.487 4.609 4.120 0.002 0.000 0.293 233 V C 0.500 176.600 176.094 0.009 0.000 1.027 233 V CA -0.207 61.974 62.300 -0.197 0.000 0.862 233 V CB 1.205 33.138 31.823 0.183 0.000 1.008 233 V HN 1.187 nan 8.190 nan 0.000 0.428 234 T N -1.067 113.507 114.554 0.034 0.000 3.091 234 T HA 0.370 4.721 4.350 0.002 0.000 0.277 234 T C 0.327 175.140 174.700 0.188 0.000 0.996 234 T CA 0.353 62.528 62.100 0.125 0.000 0.897 234 T CB 0.270 69.160 68.868 0.037 0.000 1.109 234 T HN 0.901 nan 8.240 nan 0.000 0.534 235 S N -0.563 115.255 115.700 0.197 0.000 2.588 235 S HA 0.435 4.906 4.470 0.002 0.000 0.269 235 S C 0.272 175.017 174.600 0.242 0.000 1.157 235 S CA -0.860 57.480 58.200 0.233 0.000 0.824 235 S CB 1.550 64.844 63.200 0.156 0.000 1.126 235 S HN 0.035 nan 8.310 nan 0.000 0.464 236 E N 1.273 121.665 120.200 0.320 0.000 2.085 236 E HA -0.156 4.195 4.350 0.002 0.000 0.194 236 E C 2.104 178.779 176.600 0.124 0.000 0.994 236 E CA 1.773 58.339 56.400 0.277 0.000 0.801 236 E CB -0.248 29.596 29.700 0.239 0.000 0.743 236 E HN 0.802 nan 8.360 nan 0.000 0.453 237 S N 0.789 116.574 115.700 0.142 0.000 2.399 237 S HA -0.216 4.255 4.470 0.002 0.000 0.231 237 S C 1.996 176.645 174.600 0.081 0.000 1.022 237 S CA 1.343 59.634 58.200 0.152 0.000 0.983 237 S CB -0.139 63.220 63.200 0.265 0.000 0.803 237 S HN 0.269 nan 8.310 nan 0.000 0.480 238 E N 0.964 121.244 120.200 0.133 0.000 2.072 238 E HA -0.212 4.139 4.350 0.002 0.000 0.190 238 E C 2.292 178.826 176.600 -0.110 0.000 0.982 238 E CA 1.080 57.507 56.400 0.046 0.000 0.803 238 E CB -0.244 29.557 29.700 0.169 0.000 0.755 238 E HN 0.602 nan 8.360 nan 0.000 0.453 239 Q N 1.292 120.991 119.800 -0.168 0.000 2.096 239 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 239 Q C 1.881 177.812 176.000 -0.115 0.000 0.982 239 Q CA 2.301 57.958 55.803 -0.244 0.000 0.850 239 Q CB -0.174 28.174 28.738 -0.650 0.000 0.901 239 Q HN 0.389 nan 8.270 nan 0.000 0.422 240 E N -1.119 119.002 120.200 -0.133 0.000 2.051 240 E HA -0.211 4.141 4.350 0.002 0.000 0.192 240 E C 1.747 178.022 176.600 -0.541 0.000 0.991 240 E CA 1.166 57.371 56.400 -0.324 0.000 0.799 240 E CB -0.421 29.175 29.700 -0.173 0.000 0.748 240 E HN 0.485 nan 8.360 nan 0.000 0.449 241 F N 1.360 120.931 119.950 -0.632 0.000 2.120 241 F HA -0.223 4.305 4.527 0.002 0.000 0.300 241 F C 1.798 177.255 175.800 -0.571 0.000 1.095 241 F CA 1.611 59.147 58.000 -0.773 0.000 1.249 241 F CB -0.230 37.944 39.000 -1.377 0.000 0.995 241 F HN 0.031 nan 8.300 nan 0.000 0.480 242 L N -0.732 120.177 121.223 -0.524 0.000 2.044 242 L HA -0.201 4.140 4.340 0.002 0.000 0.205 242 L C 2.606 179.317 176.870 -0.266 0.000 1.075 242 L CA 1.595 56.197 54.840 -0.395 0.000 0.747 242 L CB -1.273 40.691 42.059 -0.158 0.000 0.903 242 L HN 0.412 nan 8.230 nan 0.000 0.435 243 Y N 0.225 120.400 120.300 -0.208 0.000 2.242 243 Y HA -0.101 4.450 4.550 0.002 0.000 0.291 243 Y C 2.280 178.068 175.900 -0.187 0.000 1.137 243 Y CA 0.740 58.756 58.100 -0.141 0.000 1.181 243 Y CB -0.736 37.667 38.460 -0.095 0.000 0.989 243 Y HN -0.075 nan 8.280 nan 0.000 0.527 244 K N 0.141 120.080 120.400 -0.769 0.000 2.057 244 K HA -0.101 4.220 4.320 0.002 0.000 0.207 244 K C 1.993 178.318 176.600 -0.458 0.000 1.049 244 K CA 1.990 57.928 56.287 -0.583 0.000 0.931 244 K CB -0.350 31.747 32.500 -0.671 0.000 0.714 244 K HN 0.377 nan 8.250 nan 0.000 0.440 245 T N 1.014 115.173 114.554 -0.658 0.000 2.867 245 T HA -0.093 4.259 4.350 0.002 0.000 0.268 245 T C 1.937 176.234 174.700 -0.672 0.000 1.057 245 T CA 1.161 62.765 62.100 -0.827 0.000 1.136 245 T CB -0.167 67.847 68.868 -1.423 0.000 0.874 245 T HN 0.291 nan 8.240 nan 0.000 0.466 246 A N 0.910 123.503 122.820 -0.379 0.000 2.019 246 A HA 0.319 4.640 4.320 0.002 0.000 0.219 246 A C 2.123 179.736 177.584 0.050 0.000 1.164 246 A CA 1.311 53.292 52.037 -0.094 0.000 0.644 246 A CB -1.231 17.820 19.000 0.086 0.000 0.805 246 A HN 0.831 nan 8.150 nan 0.000 0.449 247 G N -2.238 106.534 108.800 -0.048 0.000 2.249 247 G HA2 0.129 4.090 3.960 0.002 0.000 0.273 247 G HA3 0.129 4.090 3.960 0.002 0.000 0.273 247 G C 1.475 176.390 174.900 0.025 0.000 1.036 247 G CA 0.982 46.063 45.100 -0.032 0.000 0.824 247 G HN 2.131 nan 8.290 nan 0.000 0.504 248 G N -2.152 106.685 108.800 0.062 0.000 2.176 248 G HA2 -0.203 3.758 3.960 0.002 0.000 0.253 248 G HA3 -0.203 3.758 3.960 0.002 0.000 0.253 248 G C 0.424 175.342 174.900 0.030 0.000 0.979 248 G CA 0.537 45.662 45.100 0.041 0.000 0.641 248 G HN 1.302 nan 8.290 nan 0.000 0.530 249 L N 0.637 121.902 121.223 0.070 0.000 2.379 249 L HA 0.605 4.946 4.340 0.002 0.000 0.269 249 L C 1.017 177.866 176.870 -0.035 0.000 1.084 249 L CA -1.131 53.698 54.840 -0.019 0.000 0.802 249 L CB 1.222 43.225 42.059 -0.092 0.000 1.175 249 L HN 0.017 nan 8.230 nan 0.000 0.448 250 I N 1.574 122.013 120.570 -0.218 0.000 2.371 250 I HA 0.184 4.356 4.170 0.002 0.000 0.290 250 I C -0.997 174.858 176.117 -0.437 0.000 1.028 250 I CA -0.044 61.059 61.300 -0.329 0.000 1.345 250 I CB 0.336 37.987 38.000 -0.582 0.000 1.407 250 I HN 0.365 nan 8.210 nan 0.000 0.501 251 Y N 4.019 124.191 120.300 -0.212 0.000 2.391 251 Y HA 0.285 4.836 4.550 0.002 0.000 0.341 251 Y C -0.414 175.485 175.900 -0.002 0.000 0.965 251 Y CA -0.708 57.346 58.100 -0.076 0.000 1.067 251 Y CB 1.376 39.817 38.460 -0.032 0.000 1.199 251 Y HN 0.499 nan 8.280 nan 0.000 0.450 252 W N 5.908 127.385 121.300 0.294 0.000 2.257 252 W HA 0.328 4.990 4.660 0.003 0.000 0.337 252 W C 0.311 176.980 176.519 0.250 0.000 1.321 252 W CA -0.224 57.312 57.345 0.318 0.000 1.267 252 W CB 0.390 30.070 29.460 0.365 0.000 1.187 252 W HN 0.379 nan 8.180 nan 0.000 0.565 253 I N -0.271 120.631 120.570 0.553 0.000 3.436 253 I HA 0.748 4.919 4.170 0.002 0.000 0.300 253 I C 1.125 177.557 176.117 0.525 0.000 1.131 253 I CA -1.250 60.276 61.300 0.376 0.000 1.001 253 I CB 1.229 39.348 38.000 0.199 0.000 1.305 253 I HN 0.477 nan 8.210 nan 0.000 0.494 254 G N 1.850 110.959 108.800 0.514 0.000 3.279 254 G HA2 0.252 4.213 3.960 0.002 0.000 0.230 254 G HA3 0.252 4.213 3.960 0.002 0.000 0.230 254 G C 0.342 175.714 174.900 0.786 0.000 1.230 254 G CA -0.240 45.255 45.100 0.658 0.000 0.891 254 G HN 0.365 nan 8.290 nan 0.000 0.518 255 L N 1.010 122.556 121.223 0.538 0.000 2.360 255 L HA 0.475 4.816 4.340 0.002 0.000 0.276 255 L C 0.491 177.508 176.870 0.246 0.000 1.121 255 L CA 0.088 55.008 54.840 0.132 0.000 0.845 255 L CB 1.403 43.317 42.059 -0.241 0.000 1.143 255 L HN 0.055 nan 8.230 nan 0.000 0.452 256 T N 2.708 117.355 114.554 0.156 0.000 2.802 256 T HA 0.311 4.662 4.350 0.002 0.000 0.311 256 T C -1.006 173.477 174.700 -0.361 0.000 1.405 256 T CA -0.854 61.128 62.100 -0.197 0.000 1.016 256 T CB 1.353 69.844 68.868 -0.629 0.000 1.352 256 T HN 0.451 nan 8.240 nan 0.000 0.498 257 K N 1.299 121.318 120.400 -0.635 0.000 2.185 257 K HA 0.768 5.089 4.320 0.002 0.000 0.271 257 K C -0.512 175.836 176.600 -0.419 0.000 1.013 257 K CA -0.581 55.288 56.287 -0.697 0.000 0.943 257 K CB 1.376 33.390 32.500 -0.810 0.000 0.998 257 K HN 0.674 nan 8.250 nan 0.000 0.468 258 A N 1.233 123.844 122.820 -0.349 0.000 2.556 258 A HA 0.808 5.129 4.320 0.002 0.000 0.294 258 A C -0.455 177.010 177.584 -0.197 0.000 1.091 258 A CA -0.186 51.717 52.037 -0.222 0.000 0.704 258 A CB 1.479 20.395 19.000 -0.140 0.000 1.300 258 A HN 0.807 nan 8.150 nan 0.000 0.406 259 G N -0.271 108.441 108.800 -0.147 0.000 2.819 259 G HA2 -0.024 3.938 3.960 0.002 0.000 0.682 259 G HA3 -0.024 3.938 3.960 0.002 0.000 0.682 259 G C 0.637 175.450 174.900 -0.144 0.000 1.481 259 G CA 0.340 45.367 45.100 -0.121 0.000 0.904 259 G HN 1.758 nan 8.290 nan 0.000 0.563 260 M N -0.054 119.479 119.600 -0.113 0.000 2.229 260 M HA 0.000 4.482 4.480 0.002 0.000 0.264 260 M C 2.235 178.460 176.300 -0.125 0.000 1.063 260 M CA 2.369 57.600 55.300 -0.115 0.000 1.114 260 M CB -0.207 32.343 32.600 -0.083 0.000 1.387 260 M HN 0.744 nan 8.290 nan 0.000 0.420 261 E N -0.144 119.988 120.200 -0.113 0.000 2.418 261 E HA -0.007 4.344 4.350 0.002 0.000 0.197 261 E C 0.890 177.396 176.600 -0.156 0.000 1.026 261 E CA 0.520 56.855 56.400 -0.108 0.000 0.862 261 E CB -0.081 29.575 29.700 -0.074 0.000 0.799 261 E HN 0.784 nan 8.360 nan 0.000 0.518 262 G N 2.531 111.199 108.800 -0.220 0.000 2.182 262 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 262 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 262 G C -0.518 174.137 174.900 -0.408 0.000 1.042 262 G CA 0.039 44.936 45.100 -0.337 0.000 0.775 262 G HN 0.146 nan 8.290 nan 0.000 0.501 263 D N -0.551 119.669 120.400 -0.300 0.000 2.382 263 D HA 0.323 4.964 4.640 0.002 0.000 0.245 263 D C 0.889 176.928 176.300 -0.434 0.000 1.120 263 D CA 0.050 53.898 54.000 -0.253 0.000 0.890 263 D CB 0.492 41.228 40.800 -0.106 0.000 1.201 263 D HN 0.324 nan 8.370 nan 0.000 0.433 264 W N 1.104 122.154 121.300 -0.418 0.000 2.150 264 W HA 0.236 4.898 4.660 0.002 0.000 0.341 264 W C 0.984 176.922 176.519 -0.968 0.000 1.276 264 W CA -0.051 56.859 57.345 -0.724 0.000 1.238 264 W CB 0.567 29.493 29.460 -0.890 0.000 1.128 264 W HN 0.244 nan 8.180 nan 0.000 0.581 265 S N 0.774 116.175 115.700 -0.500 0.000 2.671 265 S HA 0.611 5.083 4.470 0.002 0.000 0.277 265 S C -1.709 172.774 174.600 -0.194 0.000 1.165 265 S CA -1.308 56.719 58.200 -0.289 0.000 0.822 265 S CB 1.086 64.234 63.200 -0.086 0.000 1.150 265 S HN 0.468 nan 8.310 nan 0.000 0.479 266 W N 0.605 122.053 121.300 0.246 0.000 2.478 266 W HA 0.577 5.238 4.660 0.002 0.000 0.318 266 W C 1.283 177.895 176.519 0.155 0.000 1.062 266 W CA -0.870 56.615 57.345 0.233 0.000 1.210 266 W CB 1.835 31.440 29.460 0.241 0.000 1.325 266 W HN 0.607 nan 8.180 nan 0.000 0.496 267 V N 3.102 123.293 119.914 0.462 0.000 2.626 267 V HA -0.258 3.863 4.120 0.002 0.000 0.252 267 V C 1.687 177.743 176.094 -0.063 0.000 1.067 267 V CA 2.559 65.015 62.300 0.260 0.000 1.081 267 V CB -0.362 31.689 31.823 0.380 0.000 0.686 267 V HN 0.714 nan 8.190 nan 0.000 0.468 268 D N -1.745 118.633 120.400 -0.037 0.000 2.363 268 D HA -0.056 4.586 4.640 0.002 0.000 0.226 268 D C 0.757 177.022 176.300 -0.059 0.000 1.020 268 D CA 0.788 54.625 54.000 -0.271 0.000 0.892 268 D CB -0.272 40.527 40.800 -0.002 0.000 0.900 268 D HN 0.515 nan 8.370 nan 0.000 0.531 269 D N -1.317 119.127 120.400 0.074 0.000 2.911 269 D HA -0.147 4.494 4.640 0.002 0.000 0.199 269 D C -0.562 175.847 176.300 0.182 0.000 1.041 269 D CA 1.079 55.154 54.000 0.126 0.000 1.013 269 D CB -2.189 38.650 40.800 0.065 0.000 1.093 269 D HN 0.283 nan 8.370 nan 0.000 0.431 270 T N 2.412 117.094 114.554 0.214 0.000 2.871 270 T HA 0.230 4.581 4.350 0.002 0.000 0.296 270 T C -2.208 172.735 174.700 0.406 0.000 0.998 270 T CA -0.428 61.811 62.100 0.231 0.000 1.162 270 T CB 0.908 69.832 68.868 0.094 0.000 0.947 270 T HN -0.040 nan 8.240 nan 0.000 0.536 271 P HA 0.080 nan 4.420 nan 0.000 0.265 271 P C -0.589 176.991 177.300 0.467 0.000 1.193 271 P CA -0.264 63.030 63.100 0.324 0.000 0.765 271 P CB 0.232 32.060 31.700 0.214 0.000 0.823 272 F N 3.733 123.859 119.950 0.294 0.000 2.421 272 F HA 0.230 4.758 4.527 0.002 0.000 0.358 272 F C 0.688 176.645 175.800 0.262 0.000 1.115 272 F CA -0.476 57.690 58.000 0.276 0.000 1.160 272 F CB 0.228 39.249 39.000 0.035 0.000 1.123 272 F HN 0.171 nan 8.300 nan 0.000 0.508 273 N N 6.614 125.236 118.700 -0.130 0.000 2.482 273 N HA 0.021 4.763 4.740 0.002 0.000 0.242 273 N C 0.987 176.382 175.510 -0.192 0.000 1.100 273 N CA 0.151 53.164 53.050 -0.062 0.000 0.946 273 N CB 0.702 39.198 38.487 0.015 0.000 1.227 273 N HN 0.853 nan 8.380 nan 0.000 0.508 274 K N 2.476 122.927 120.400 0.084 0.000 2.057 274 K HA -0.082 4.239 4.320 0.002 0.000 0.207 274 K C 1.320 178.003 176.600 0.138 0.000 1.049 274 K CA 1.089 57.528 56.287 0.254 0.000 0.931 274 K CB 0.233 32.965 32.500 0.388 0.000 0.714 274 K HN 0.279 nan 8.250 nan 0.000 0.440 275 V N 1.511 121.472 119.914 0.079 0.000 2.255 275 V HA -0.256 3.865 4.120 0.002 0.000 0.247 275 V C 2.335 178.411 176.094 -0.030 0.000 1.051 275 V CA 1.741 64.061 62.300 0.034 0.000 1.018 275 V CB -0.406 31.434 31.823 0.028 0.000 0.641 275 V HN 0.432 nan 8.190 nan 0.000 0.445 276 Q N -0.630 119.138 119.800 -0.054 0.000 2.435 276 Q HA 0.015 4.356 4.340 0.002 0.000 0.207 276 Q C 2.271 178.098 176.000 -0.288 0.000 0.956 276 Q CA 0.942 56.666 55.803 -0.132 0.000 0.917 276 Q CB 0.028 28.738 28.738 -0.046 0.000 0.997 276 Q HN 0.606 nan 8.270 nan 0.000 0.497 277 S N 0.350 115.954 115.700 -0.160 0.000 2.524 277 S HA 0.144 4.615 4.470 0.002 0.000 0.216 277 S C 1.855 176.386 174.600 -0.114 0.000 0.987 277 S CA 0.419 58.547 58.200 -0.120 0.000 0.909 277 S CB 0.264 63.523 63.200 0.098 0.000 0.781 277 S HN 0.420 nan 8.310 nan 0.000 0.521 278 A N 3.207 126.022 122.820 -0.008 0.000 1.917 278 A HA -0.218 4.104 4.320 0.002 0.000 0.219 278 A C 2.087 179.652 177.584 -0.031 0.000 1.182 278 A CA 1.670 53.775 52.037 0.114 0.000 0.633 278 A CB -0.609 18.422 19.000 0.051 0.000 0.819 278 A HN 0.647 nan 8.150 nan 0.000 0.448 279 R N -2.004 118.305 120.500 -0.317 0.000 2.328 279 R HA -0.004 4.337 4.340 0.002 0.000 0.207 279 R C 0.738 176.814 176.300 -0.373 0.000 1.056 279 R CA 1.225 57.110 56.100 -0.358 0.000 1.016 279 R CB -0.424 29.599 30.300 -0.462 0.000 0.872 279 R HN 0.413 nan 8.270 nan 0.000 0.471 280 F N -0.441 119.220 119.950 -0.481 0.000 2.746 280 F HA 0.280 4.809 4.527 0.002 0.000 0.297 280 F C 0.294 175.478 175.800 -1.027 0.000 1.113 280 F CA -1.422 55.968 58.000 -1.015 0.000 1.367 280 F CB -0.268 37.575 39.000 -1.929 0.000 1.111 280 F HN -0.071 nan 8.300 nan 0.000 0.590 281 W N 0.975 122.105 121.300 -0.283 0.000 2.261 281 W HA 0.431 5.092 4.660 0.002 0.000 0.323 281 W C 0.290 176.775 176.519 -0.057 0.000 1.243 281 W CA -0.766 56.550 57.345 -0.049 0.000 1.210 281 W CB 0.298 29.779 29.460 0.035 0.000 1.149 281 W HN -0.290 nan 8.180 nan 0.000 0.562 282 I N 5.263 125.984 120.570 0.252 0.000 2.752 282 I HA -0.074 4.097 4.170 0.002 0.000 0.289 282 I C -1.653 174.544 176.117 0.134 0.000 1.197 282 I CA -1.373 60.009 61.300 0.137 0.000 1.432 282 I CB -0.011 38.061 38.000 0.121 0.000 1.359 282 I HN 0.003 nan 8.210 nan 0.000 0.571 283 P HA -0.040 nan 4.420 nan 0.000 0.261 283 P C 0.796 178.117 177.300 0.035 0.000 1.173 283 P CA 0.938 64.063 63.100 0.042 0.000 0.760 283 P CB 0.496 32.206 31.700 0.017 0.000 0.783 284 G N 1.371 110.178 108.800 0.012 0.000 2.241 284 G HA2 -0.183 3.778 3.960 0.002 0.000 0.244 284 G HA3 -0.183 3.778 3.960 0.002 0.000 0.244 284 G C 0.045 174.931 174.900 -0.023 0.000 0.998 284 G CA -0.260 44.838 45.100 -0.003 0.000 0.621 284 G HN 0.533 nan 8.290 nan 0.000 0.519 285 E N 1.564 121.760 120.200 -0.006 0.000 2.222 285 E HA 0.508 4.860 4.350 0.002 0.000 0.272 285 E C -2.475 173.858 176.600 -0.445 0.000 0.982 285 E CA -1.917 54.441 56.400 -0.070 0.000 0.842 285 E CB 1.756 31.565 29.700 0.183 0.000 1.144 285 E HN 0.263 nan 8.360 nan 0.000 0.397 286 P HA 0.117 nan 4.420 nan 0.000 0.279 286 P C 0.021 177.219 177.300 -0.170 0.000 1.239 286 P CA -0.226 62.570 63.100 -0.507 0.000 0.789 286 P CB 0.638 31.941 31.700 -0.663 0.000 0.933 287 N N 1.470 120.151 118.700 -0.032 0.000 2.171 287 N HA -0.056 4.685 4.740 0.002 0.000 0.212 287 N C 0.355 175.884 175.510 0.031 0.000 1.184 287 N CA -0.314 52.734 53.050 -0.004 0.000 0.888 287 N CB -0.961 37.529 38.487 0.005 0.000 1.038 287 N HN 0.208 nan 8.380 nan 0.000 0.517 288 N N 0.812 119.554 118.700 0.070 0.000 2.699 288 N HA -0.219 4.522 4.740 0.002 0.000 0.256 288 N C -0.587 174.944 175.510 0.035 0.000 0.993 288 N CA 0.737 53.829 53.050 0.069 0.000 0.759 288 N CB -1.454 37.075 38.487 0.070 0.000 0.906 288 N HN 0.613 nan 8.380 nan 0.000 0.541 289 A N 0.412 123.253 122.820 0.036 0.000 2.561 289 A HA 0.454 4.775 4.320 0.002 0.000 0.251 289 A C 1.746 179.337 177.584 0.012 0.000 1.062 289 A CA 0.804 52.857 52.037 0.026 0.000 0.761 289 A CB -0.506 18.516 19.000 0.036 0.000 0.986 289 A HN 1.599 nan 8.150 nan 0.000 0.510 290 G N 2.719 111.525 108.800 0.011 0.000 2.179 290 G HA2 -0.302 3.660 3.960 0.002 0.000 0.257 290 G HA3 -0.302 3.660 3.960 0.002 0.000 0.257 290 G C 0.338 175.241 174.900 0.004 0.000 1.010 290 G CA 0.411 45.516 45.100 0.007 0.000 0.736 290 G HN 1.577 nan 8.290 nan 0.000 0.513 291 N N -0.806 117.902 118.700 0.012 0.000 2.710 291 N HA -0.206 4.536 4.740 0.002 0.000 0.249 291 N C 0.278 175.802 175.510 0.022 0.000 1.059 291 N CA 1.498 54.570 53.050 0.037 0.000 0.720 291 N CB -1.271 37.242 38.487 0.043 0.000 0.983 291 N HN 0.882 nan 8.380 nan 0.000 0.544 292 N N -0.062 118.566 118.700 -0.119 0.000 2.387 292 N HA 0.026 4.767 4.740 0.002 0.000 0.259 292 N C -1.225 173.959 175.510 -0.543 0.000 1.369 292 N CA -0.021 52.835 53.050 -0.323 0.000 0.867 292 N CB 0.591 39.011 38.487 -0.111 0.000 1.341 292 N HN 0.206 nan 8.380 nan 0.000 0.495 293 E N 0.834 120.720 120.200 -0.524 0.000 2.256 293 E HA 0.178 4.529 4.350 0.002 0.000 0.243 293 E C -0.620 175.919 176.600 -0.100 0.000 0.925 293 E CA -0.490 55.788 56.400 -0.203 0.000 0.748 293 E CB 0.653 30.395 29.700 0.069 0.000 1.206 293 E HN 0.323 nan 8.360 nan 0.000 0.428 294 H N -0.075 119.023 119.070 0.046 0.000 2.784 294 H HA 0.248 4.805 4.556 0.002 0.000 0.273 294 H C 0.062 175.269 175.328 -0.201 0.000 1.112 294 H CA -0.373 55.565 56.048 -0.184 0.000 1.162 294 H CB 0.321 29.921 29.762 -0.269 0.000 1.586 294 H HN 0.295 nan 8.280 nan 0.000 0.548 295 c N -0.063 118.628 118.600 0.152 0.000 2.971 295 c HA 0.837 5.408 4.570 0.002 0.000 0.310 295 c C 0.904 175.290 174.090 0.494 0.000 1.285 295 c CA -0.784 55.545 56.329 0.001 0.000 1.593 295 c CB 1.949 44.042 42.510 -0.695 0.000 2.076 295 c HN 0.574 nan 8.230 nan 0.000 0.472 296 G N 1.473 110.538 108.800 0.441 0.000 2.542 296 G HA2 0.693 4.654 3.960 0.002 0.000 0.311 296 G HA3 0.693 4.654 3.960 0.002 0.000 0.311 296 G C -1.378 173.789 174.900 0.445 0.000 1.298 296 G CA -0.359 44.915 45.100 0.290 0.000 0.973 296 G HN 0.898 nan 8.290 nan 0.000 0.487 297 N N -0.201 118.623 118.700 0.208 0.000 2.509 297 N HA 0.538 5.279 4.740 0.002 0.000 0.280 297 N C -1.046 174.471 175.510 0.012 0.000 1.306 297 N CA -1.056 52.050 53.050 0.094 0.000 0.782 297 N CB 1.522 39.832 38.487 -0.295 0.000 1.493 297 N HN 0.352 nan 8.380 nan 0.000 0.498 298 I N 0.702 121.305 120.570 0.055 0.000 2.312 298 I HA 0.188 4.360 4.170 0.002 0.000 0.291 298 I C 1.160 177.296 176.117 0.031 0.000 1.031 298 I CA -0.245 61.136 61.300 0.136 0.000 1.293 298 I CB 1.144 39.252 38.000 0.180 0.000 1.403 298 I HN 0.762 nan 8.210 nan 0.000 0.484 299 K N 5.570 125.983 120.400 0.023 0.000 2.309 299 K HA 0.345 4.666 4.320 0.002 0.000 0.210 299 K C 0.587 177.173 176.600 -0.023 0.000 1.114 299 K CA 0.064 56.318 56.287 -0.055 0.000 0.912 299 K CB 0.496 32.957 32.500 -0.066 0.000 1.198 299 K HN 0.602 nan 8.250 nan 0.000 0.471 300 A N 3.051 125.860 122.820 -0.019 0.000 2.309 300 A HA 0.381 4.702 4.320 0.002 0.000 0.298 300 A C -2.437 175.078 177.584 -0.115 0.000 1.165 300 A CA -1.594 50.407 52.037 -0.059 0.000 0.821 300 A CB 0.393 19.351 19.000 -0.070 0.000 1.102 300 A HN 0.247 nan 8.150 nan 0.000 0.500 301 P HA 0.151 nan 4.420 nan 0.000 0.244 301 P C -0.460 176.497 177.300 -0.573 0.000 1.769 301 P CA 0.534 63.546 63.100 -0.147 0.000 1.102 301 P CB 0.083 31.802 31.700 0.033 0.000 1.937 302 S N 1.576 116.630 115.700 -1.076 0.000 2.587 302 S HA 0.279 4.751 4.470 0.002 0.000 0.269 302 S C 0.852 174.861 174.600 -0.984 0.000 1.154 302 S CA -0.712 56.889 58.200 -0.997 0.000 0.824 302 S CB 0.650 63.609 63.200 -0.401 0.000 1.118 302 S HN 0.090 nan 8.310 nan 0.000 0.462 303 L N 1.081 122.010 121.223 -0.490 0.000 2.079 303 L HA -0.044 4.298 4.340 0.002 0.000 0.210 303 L C 0.570 177.367 176.870 -0.121 0.000 1.081 303 L CA 1.240 56.010 54.840 -0.116 0.000 0.752 303 L CB -0.232 41.865 42.059 0.065 0.000 0.896 303 L HN 0.639 nan 8.230 nan 0.000 0.433 304 Q N -0.630 119.076 119.800 -0.156 0.000 2.553 304 Q HA 0.261 4.602 4.340 0.002 0.000 0.221 304 Q C 0.428 176.342 176.000 -0.142 0.000 1.219 304 Q CA 0.351 56.077 55.803 -0.127 0.000 0.955 304 Q CB 1.196 29.893 28.738 -0.068 0.000 1.399 304 Q HN 0.218 nan 8.270 nan 0.000 0.551 305 A N 1.692 124.407 122.820 -0.174 0.000 2.211 305 A HA 0.173 4.495 4.320 0.002 0.000 0.208 305 A C -0.443 177.221 177.584 0.132 0.000 1.250 305 A CA -0.266 51.735 52.037 -0.061 0.000 0.935 305 A CB 0.442 19.414 19.000 -0.046 0.000 0.982 305 A HN 0.504 nan 8.150 nan 0.000 0.490 306 W N 0.651 121.914 121.300 -0.063 0.000 2.251 306 W HA 0.606 5.268 4.660 0.003 0.000 0.329 306 W C 0.050 176.625 176.519 0.093 0.000 1.234 306 W CA -0.970 56.297 57.345 -0.130 0.000 1.228 306 W CB 0.028 29.131 29.460 -0.595 0.000 1.135 306 W HN 0.293 nan 8.180 nan 0.000 0.576 307 N N 1.724 120.612 118.700 0.313 0.000 2.235 307 N HA 0.176 4.918 4.740 0.002 0.000 0.293 307 N C -1.515 174.187 175.510 0.321 0.000 1.083 307 N CA -0.535 52.706 53.050 0.319 0.000 0.801 307 N CB 1.372 39.943 38.487 0.141 0.000 1.559 307 N HN 0.316 nan 8.380 nan 0.000 0.472 308 D N 1.556 122.172 120.400 0.360 0.000 2.256 308 D HA 0.594 5.236 4.640 0.002 0.000 0.250 308 D C -0.822 175.656 176.300 0.297 0.000 1.093 308 D CA -0.528 53.684 54.000 0.353 0.000 0.882 308 D CB 1.441 42.502 40.800 0.434 0.000 1.185 308 D HN 0.546 nan 8.370 nan 0.000 0.437 309 A N 2.502 125.548 122.820 0.376 0.000 2.566 309 A HA 0.668 4.989 4.320 0.002 0.000 0.292 309 A C -2.935 174.894 177.584 0.407 0.000 1.112 309 A CA -1.730 50.521 52.037 0.357 0.000 0.707 309 A CB 1.387 20.602 19.000 0.358 0.000 1.302 309 A HN 0.410 nan 8.150 nan 0.000 0.409 310 P HA 0.187 nan 4.420 nan 0.000 0.267 310 P C 0.559 178.076 177.300 0.362 0.000 1.205 310 P CA -0.153 63.066 63.100 0.199 0.000 0.765 310 P CB 0.359 32.137 31.700 0.131 0.000 0.828 311 c N 1.680 120.379 118.600 0.165 0.000 2.409 311 c HA -0.102 4.470 4.570 0.002 0.000 0.284 311 c C 1.719 175.921 174.090 0.187 0.000 1.354 311 c CA 0.995 57.359 56.329 0.058 0.000 1.787 311 c CB -1.248 41.209 42.510 -0.089 0.000 1.900 311 c HN 0.608 nan 8.230 nan 0.000 0.520 312 D N 0.474 120.990 120.400 0.192 0.000 2.340 312 D HA 0.028 4.670 4.640 0.002 0.000 0.220 312 D C 0.715 177.130 176.300 0.193 0.000 1.039 312 D CA 0.481 54.583 54.000 0.170 0.000 0.866 312 D CB -0.074 40.786 40.800 0.100 0.000 0.913 312 D HN 0.582 nan 8.370 nan 0.000 0.523 313 K N 1.129 121.702 120.400 0.287 0.000 2.295 313 K HA 0.145 4.467 4.320 0.002 0.000 0.270 313 K C 0.521 177.155 176.600 0.057 0.000 1.011 313 K CA 0.053 56.373 56.287 0.057 0.000 0.953 313 K CB 0.808 33.248 32.500 -0.099 0.000 0.956 313 K HN 0.005 nan 8.250 nan 0.000 0.477 314 T N 0.213 114.616 114.554 -0.253 0.000 2.744 314 T HA 0.556 4.907 4.350 0.002 0.000 0.291 314 T C -0.439 173.964 174.700 -0.496 0.000 0.957 314 T CA -0.649 61.379 62.100 -0.120 0.000 1.002 314 T CB -0.022 68.820 68.868 -0.043 0.000 0.919 314 T HN 0.242 nan 8.240 nan 0.000 0.468 315 F N 0.951 120.934 119.950 0.055 0.000 2.629 315 F HA 0.558 5.087 4.527 0.003 0.000 0.316 315 F C 0.256 176.061 175.800 0.009 0.000 1.081 315 F CA -1.727 56.156 58.000 -0.196 0.000 0.954 315 F CB 1.375 39.974 39.000 -0.667 0.000 1.337 315 F HN 0.473 nan 8.300 nan 0.000 0.474 316 L N 1.512 122.760 121.223 0.042 0.000 2.473 316 L HA 0.171 4.512 4.340 0.002 0.000 0.280 316 L C -0.581 176.418 176.870 0.214 0.000 1.266 316 L CA 0.355 55.142 54.840 -0.088 0.000 0.824 316 L CB 0.001 41.681 42.059 -0.631 0.000 1.091 316 L HN 0.622 nan 8.230 nan 0.000 0.534 317 F N -1.088 119.009 119.950 0.247 0.000 2.668 317 F HA 0.719 5.248 4.527 0.003 0.000 0.309 317 F C -1.085 174.826 175.800 0.185 0.000 1.117 317 F CA -1.236 56.951 58.000 0.312 0.000 0.951 317 F CB 1.054 40.213 39.000 0.264 0.000 1.323 317 F HN 0.044 nan 8.300 nan 0.000 0.451 318 I N 2.481 123.176 120.570 0.208 0.000 2.389 318 I HA 0.438 4.610 4.170 0.002 0.000 0.288 318 I C -0.776 175.418 176.117 0.127 0.000 0.999 318 I CA -0.596 60.608 61.300 -0.161 0.000 1.129 318 I CB 1.488 39.167 38.000 -0.534 0.000 1.288 318 I HN 0.715 nan 8.210 nan 0.000 0.444 319 c N 4.962 123.678 118.600 0.193 0.000 2.382 319 c HA 0.557 5.128 4.570 0.002 0.000 0.363 319 c C 0.273 174.538 174.090 0.293 0.000 1.213 319 c CA -0.581 55.920 56.329 0.286 0.000 2.363 319 c CB 1.080 43.814 42.510 0.373 0.000 2.397 319 c HN 0.719 nan 8.230 nan 0.000 0.573 320 K N 1.451 122.015 120.400 0.273 0.000 2.468 320 K HA 0.673 4.994 4.320 0.002 0.000 0.252 320 K C -1.195 175.485 176.600 0.133 0.000 0.932 320 K CA -0.453 55.884 56.287 0.084 0.000 0.794 320 K CB 1.219 33.684 32.500 -0.057 0.000 1.241 320 K HN 0.962 nan 8.250 nan 0.000 0.428 321 R N 2.353 122.896 120.500 0.070 0.000 2.535 321 R HA 0.461 4.802 4.340 0.002 0.000 0.274 321 R C -3.091 173.230 176.300 0.035 0.000 1.090 321 R CA -2.059 54.055 56.100 0.023 0.000 0.930 321 R CB 1.464 31.720 30.300 -0.073 0.000 1.223 321 R HN 0.298 nan 8.270 nan 0.000 0.441 322 P HA -0.046 nan 4.420 nan 0.000 0.271 322 P C -1.180 176.216 177.300 0.160 0.000 1.218 322 P CA -0.322 62.813 63.100 0.060 0.000 0.780 322 P CB 0.246 31.959 31.700 0.022 0.000 0.901 323 Y N 3.412 123.783 120.300 0.118 0.000 2.650 323 Y HA 0.214 4.766 4.550 0.002 0.000 0.331 323 Y C -0.635 175.307 175.900 0.070 0.000 1.165 323 Y CA 0.098 58.303 58.100 0.175 0.000 1.473 323 Y CB 0.045 38.613 38.460 0.180 0.000 1.224 323 Y HN 0.058 nan 8.280 nan 0.000 0.533 324 V N 9.590 129.202 119.914 -0.504 0.000 2.376 324 V HA 0.307 4.428 4.120 0.002 0.000 0.287 324 V C -1.668 174.004 176.094 -0.703 0.000 1.015 324 V CA -1.611 60.384 62.300 -0.509 0.000 0.834 324 V CB 0.891 32.572 31.823 -0.235 0.000 1.001 324 V HN 0.781 nan 8.190 nan 0.000 0.428 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.822 63.100 -0.463 0.000 0.800 325 P CB 0.000 31.560 31.700 -0.233 0.000 0.726