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 3p5h_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 3.959 3.960 -0.002 0.000 0.244 198 G C 0.000 175.053 174.900 0.255 0.000 0.946 198 G CA 0.000 45.222 45.100 0.203 0.000 0.502 199 W N 2.254 123.730 121.300 0.292 0.000 2.210 199 W HA 0.550 5.210 4.660 -0.001 0.000 0.330 199 W C 0.624 177.450 176.519 0.512 0.000 1.334 199 W CA 0.052 57.649 57.345 0.419 0.000 1.227 199 W CB 0.675 30.322 29.460 0.311 0.000 1.178 199 W HN -0.136 nan 8.180 nan 0.000 0.560 200 K N 2.880 123.750 120.400 0.782 0.000 2.159 200 K HA 0.301 4.620 4.320 -0.002 0.000 0.266 200 K C -1.224 175.800 176.600 0.706 0.000 0.975 200 K CA -1.111 55.562 56.287 0.643 0.000 0.865 200 K CB 1.446 34.236 32.500 0.484 0.000 1.087 200 K HN 0.344 nan 8.250 nan 0.000 0.446 201 Y N 3.096 123.559 120.300 0.271 0.000 2.320 201 Y HA 0.457 5.005 4.550 -0.003 0.000 0.334 201 Y C -1.414 174.447 175.900 -0.064 0.000 1.055 201 Y CA -1.075 56.929 58.100 -0.161 0.000 1.143 201 Y CB 0.635 38.794 38.460 -0.502 0.000 1.193 201 Y HN 0.555 nan 8.280 nan 0.000 0.477 202 F N 6.416 125.743 119.950 -1.039 0.000 2.689 202 F HA 0.338 4.866 4.527 0.002 0.000 0.332 202 F C -0.672 174.605 175.800 -0.872 0.000 1.209 202 F CA -1.277 56.116 58.000 -1.011 0.000 1.028 202 F CB 0.977 39.048 39.000 -1.548 0.000 1.291 202 F HN 0.618 nan 8.300 nan 0.000 0.500 203 K N 5.018 124.631 120.400 -1.312 0.000 3.730 203 K HA -0.190 4.129 4.320 -0.002 0.000 0.276 203 K C 0.869 177.161 176.600 -0.513 0.000 0.904 203 K CA 1.012 56.772 56.287 -0.878 0.000 0.741 203 K CB -1.567 30.329 32.500 -1.008 0.000 1.542 203 K HN 1.489 nan 8.250 nan 0.000 0.446 204 G N -0.395 108.127 108.800 -0.465 0.000 2.179 204 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 204 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 204 G C -0.171 174.720 174.900 -0.015 0.000 0.977 204 G CA 0.311 45.386 45.100 -0.043 0.000 0.641 204 G HN 0.503 nan 8.290 nan 0.000 0.533 205 N N -0.774 117.781 118.700 -0.241 0.000 2.262 205 N HA 0.672 5.411 4.740 -0.002 0.000 0.295 205 N C -1.300 174.129 175.510 -0.135 0.000 1.161 205 N CA -0.462 52.517 53.050 -0.118 0.000 0.767 205 N CB 1.478 39.834 38.487 -0.219 0.000 1.499 205 N HN -0.012 nan 8.380 nan 0.000 0.476 206 F N 1.100 121.129 119.950 0.132 0.000 2.425 206 F HA 0.458 4.983 4.527 -0.002 0.000 0.331 206 F C -0.289 175.769 175.800 0.430 0.000 1.085 206 F CA -0.297 57.945 58.000 0.404 0.000 1.028 206 F CB 0.929 40.140 39.000 0.352 0.000 1.177 206 F HN 0.314 nan 8.300 nan 0.000 0.487 207 Y N 1.580 122.414 120.300 0.890 0.000 2.425 207 Y HA 0.368 4.916 4.550 -0.003 0.000 0.344 207 Y C -1.211 174.929 175.900 0.399 0.000 0.969 207 Y CA -1.147 57.331 58.100 0.631 0.000 1.052 207 Y CB 1.678 40.486 38.460 0.581 0.000 1.215 207 Y HN 0.463 nan 8.280 nan 0.000 0.451 208 Y N 3.816 124.021 120.300 -0.158 0.000 2.356 208 Y HA 0.514 5.062 4.550 -0.003 0.000 0.334 208 Y C -1.611 174.094 175.900 -0.324 0.000 0.958 208 Y CA -1.591 56.156 58.100 -0.589 0.000 1.196 208 Y CB 0.448 38.062 38.460 -1.410 0.000 1.137 208 Y HN 0.534 nan 8.280 nan 0.000 0.485 209 F N 5.148 124.678 119.950 -0.700 0.000 2.371 209 F HA 0.270 4.795 4.527 -0.003 0.000 0.363 209 F C 0.814 176.127 175.800 -0.811 0.000 1.122 209 F CA -0.632 57.009 58.000 -0.598 0.000 1.129 209 F CB 0.936 39.627 39.000 -0.515 0.000 1.173 209 F HN 0.550 nan 8.300 nan 0.000 0.489 210 S N 4.008 119.314 115.700 -0.657 0.000 2.593 210 S HA 0.283 4.751 4.470 -0.002 0.000 0.269 210 S C 0.636 174.990 174.600 -0.410 0.000 1.334 210 S CA -0.628 57.084 58.200 -0.813 0.000 1.015 210 S CB 0.958 63.211 63.200 -1.579 0.000 0.912 210 S HN 0.724 nan 8.310 nan 0.000 0.541 211 L N 0.808 121.849 121.223 -0.303 0.000 2.556 211 L HA 0.407 4.746 4.340 -0.002 0.000 0.226 211 L C 0.408 177.208 176.870 -0.116 0.000 1.089 211 L CA 0.024 54.767 54.840 -0.161 0.000 0.864 211 L CB -0.203 41.796 42.059 -0.100 0.000 1.067 211 L HN 0.729 nan 8.230 nan 0.000 0.477 212 I N -2.517 117.982 120.570 -0.118 0.000 2.569 212 I HA 0.568 4.736 4.170 -0.002 0.000 0.296 212 I C -2.766 173.373 176.117 0.038 0.000 1.028 212 I CA -2.370 58.910 61.300 -0.034 0.000 1.082 212 I CB 2.185 40.187 38.000 0.003 0.000 1.264 212 I HN -0.261 nan 8.210 nan 0.000 0.429 213 P HA 0.465 nan 4.420 nan 0.000 0.284 213 P C -1.403 176.020 177.300 0.206 0.000 1.258 213 P CA -0.446 62.742 63.100 0.147 0.000 0.824 213 P CB 1.660 33.381 31.700 0.034 0.000 1.038 214 K N -0.310 120.280 120.400 0.316 0.000 2.533 214 K HA 0.413 4.731 4.320 -0.002 0.000 0.272 214 K C 0.013 176.813 176.600 0.335 0.000 0.985 214 K CA -0.685 55.726 56.287 0.208 0.000 0.876 214 K CB 1.685 34.200 32.500 0.024 0.000 1.452 214 K HN 0.475 nan 8.250 nan 0.000 0.439 215 T N -2.298 112.391 114.554 0.225 0.000 2.734 215 T HA -0.034 4.315 4.350 -0.002 0.000 0.314 215 T C 0.987 175.719 174.700 0.053 0.000 1.057 215 T CA -0.175 62.095 62.100 0.282 0.000 1.047 215 T CB 0.434 69.412 68.868 0.183 0.000 0.991 215 T HN 0.788 nan 8.240 nan 0.000 0.540 216 W N 0.645 121.660 121.300 -0.474 0.000 2.335 216 W HA -0.170 4.489 4.660 -0.002 0.000 0.311 216 W C 2.168 178.461 176.519 -0.376 0.000 1.213 216 W CA 1.302 58.068 57.345 -0.964 0.000 1.274 216 W CB -0.514 28.200 29.460 -1.243 0.000 1.148 216 W HN 0.838 nan 8.180 nan 0.000 0.498 217 Y N 0.676 121.011 120.300 0.058 0.000 2.263 217 Y HA -0.135 4.413 4.550 -0.002 0.000 0.292 217 Y C 2.587 178.396 175.900 -0.152 0.000 1.130 217 Y CA 2.227 60.333 58.100 0.010 0.000 1.179 217 Y CB -0.803 37.754 38.460 0.160 0.000 0.998 217 Y HN -0.171 nan 8.280 nan 0.000 0.532 218 S N 0.111 115.692 115.700 -0.198 0.000 2.402 218 S HA -0.156 4.312 4.470 -0.002 0.000 0.229 218 S C 2.247 176.597 174.600 -0.416 0.000 1.021 218 S CA 0.860 58.902 58.200 -0.262 0.000 0.974 218 S CB -0.653 62.500 63.200 -0.079 0.000 0.800 218 S HN 0.620 nan 8.310 nan 0.000 0.484 219 A N 1.671 124.151 122.820 -0.568 0.000 1.858 219 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 219 A C 2.030 179.150 177.584 -0.773 0.000 1.190 219 A CA 1.980 53.402 52.037 -1.025 0.000 0.617 219 A CB -0.789 17.609 19.000 -1.003 0.000 0.827 219 A HN 0.474 nan 8.150 nan 0.000 0.443 220 E N 0.106 119.846 120.200 -0.767 0.000 2.085 220 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 220 E C 2.098 178.431 176.600 -0.445 0.000 0.994 220 E CA 2.045 58.073 56.400 -0.619 0.000 0.801 220 E CB -0.423 28.801 29.700 -0.793 0.000 0.743 220 E HN 0.698 nan 8.360 nan 0.000 0.453 221 Q N -1.077 118.379 119.800 -0.574 0.000 2.084 221 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 221 Q C 2.076 177.941 176.000 -0.226 0.000 0.978 221 Q CA 1.542 57.098 55.803 -0.411 0.000 0.844 221 Q CB -0.317 28.144 28.738 -0.462 0.000 0.898 221 Q HN 0.420 nan 8.270 nan 0.000 0.426 222 F N 0.368 120.116 119.950 -0.337 0.000 2.102 222 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 222 F C 2.219 177.937 175.800 -0.137 0.000 1.105 222 F CA 1.323 59.198 58.000 -0.208 0.000 1.239 222 F CB -0.317 38.560 39.000 -0.205 0.000 0.991 222 F HN 0.088 nan 8.300 nan 0.000 0.474 223 c N -0.325 118.297 118.600 0.035 0.000 2.413 223 c HA -0.169 4.400 4.570 -0.002 0.000 0.276 223 c C 2.820 176.824 174.090 -0.142 0.000 1.236 223 c CA 1.110 57.457 56.329 0.030 0.000 1.735 223 c CB -1.268 41.285 42.510 0.072 0.000 2.031 223 c HN 0.428 nan 8.230 nan 0.000 0.474 224 V N 1.934 121.726 119.914 -0.204 0.000 2.407 224 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 224 V C 2.613 178.574 176.094 -0.221 0.000 1.055 224 V CA 2.429 64.585 62.300 -0.241 0.000 1.049 224 V CB -0.871 30.835 31.823 -0.194 0.000 0.662 224 V HN 0.789 nan 8.190 nan 0.000 0.455 225 S N 0.202 115.750 115.700 -0.253 0.000 2.474 225 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 225 S C 1.547 175.978 174.600 -0.283 0.000 0.997 225 S CA 0.704 58.746 58.200 -0.263 0.000 0.949 225 S CB -0.200 62.815 63.200 -0.308 0.000 0.766 225 S HN 0.526 nan 8.310 nan 0.000 0.517 226 R N 1.415 121.740 120.500 -0.292 0.000 2.633 226 R HA 0.293 4.632 4.340 -0.002 0.000 0.348 226 R C 0.092 176.299 176.300 -0.154 0.000 1.100 226 R CA 0.126 56.104 56.100 -0.204 0.000 1.068 226 R CB -1.229 29.000 30.300 -0.119 0.000 1.351 226 R HN 0.497 nan 8.270 nan 0.000 0.575 227 N N 0.991 119.585 118.700 -0.176 0.000 2.735 227 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 227 N C -0.950 174.459 175.510 -0.167 0.000 1.083 227 N CA 0.966 53.910 53.050 -0.176 0.000 0.703 227 N CB -0.789 37.595 38.487 -0.171 0.000 1.005 227 N HN 0.511 nan 8.380 nan 0.000 0.550 228 S N -1.978 113.620 115.700 -0.169 0.000 2.819 228 S HA 0.729 5.198 4.470 -0.002 0.000 0.299 228 S C -0.954 173.491 174.600 -0.259 0.000 1.192 228 S CA -0.910 57.235 58.200 -0.092 0.000 0.847 228 S CB 2.469 65.782 63.200 0.189 0.000 1.224 228 S HN 0.221 nan 8.310 nan 0.000 0.537 229 H N -0.648 118.469 119.070 0.077 0.000 2.980 229 H HA 0.468 5.022 4.556 -0.003 0.000 0.367 229 H C -0.823 174.542 175.328 0.061 0.000 1.206 229 H CA -0.688 55.385 56.048 0.042 0.000 1.126 229 H CB 1.366 31.160 29.762 0.054 0.000 1.838 229 H HN 0.566 nan 8.280 nan 0.000 0.552 230 L N 1.356 122.668 121.223 0.149 0.000 2.559 230 L HA -0.047 4.292 4.340 -0.002 0.000 0.282 230 L C 1.249 178.229 176.870 0.184 0.000 1.232 230 L CA 0.635 55.545 54.840 0.118 0.000 0.885 230 L CB 0.214 42.243 42.059 -0.050 0.000 1.131 230 L HN 0.510 nan 8.230 nan 0.000 0.498 231 T N 2.399 117.053 114.554 0.165 0.000 2.916 231 T HA 0.140 4.489 4.350 -0.002 0.000 0.303 231 T C 0.425 175.136 174.700 0.019 0.000 1.025 231 T CA -0.636 61.531 62.100 0.112 0.000 1.142 231 T CB 0.333 69.301 68.868 0.167 0.000 0.947 231 T HN 0.752 nan 8.240 nan 0.000 0.544 232 S N 3.172 118.738 115.700 -0.223 0.000 2.669 232 S HA 0.666 5.135 4.470 -0.002 0.000 0.270 232 S C -0.543 173.597 174.600 -0.767 0.000 1.225 232 S CA -0.859 56.759 58.200 -0.969 0.000 0.991 232 S CB 1.301 63.894 63.200 -1.011 0.000 0.987 232 S HN 0.564 nan 8.310 nan 0.000 0.552 233 V N 1.401 120.657 119.914 -1.098 0.000 2.524 233 V HA 0.499 4.618 4.120 -0.002 0.000 0.297 233 V C 0.419 176.449 176.094 -0.107 0.000 1.035 233 V CA -0.241 61.890 62.300 -0.282 0.000 0.867 233 V CB 1.347 33.234 31.823 0.107 0.000 1.004 233 V HN 1.190 nan 8.190 nan 0.000 0.426 234 T N -1.134 113.400 114.554 -0.034 0.000 3.111 234 T HA 0.357 4.706 4.350 -0.002 0.000 0.284 234 T C 0.285 175.079 174.700 0.157 0.000 0.983 234 T CA 0.316 62.462 62.100 0.077 0.000 0.900 234 T CB 0.262 69.129 68.868 -0.000 0.000 1.132 234 T HN 0.861 nan 8.240 nan 0.000 0.531 235 S N -0.619 115.176 115.700 0.157 0.000 2.565 235 S HA 0.485 4.954 4.470 -0.002 0.000 0.269 235 S C 0.424 175.159 174.600 0.224 0.000 1.153 235 S CA -0.717 57.608 58.200 0.208 0.000 0.835 235 S CB 2.010 65.294 63.200 0.139 0.000 1.122 235 S HN 0.067 nan 8.310 nan 0.000 0.462 236 E N 1.137 121.531 120.200 0.323 0.000 2.118 236 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 236 E C 1.918 178.600 176.600 0.136 0.000 0.992 236 E CA 1.900 58.483 56.400 0.304 0.000 0.804 236 E CB -0.163 29.683 29.700 0.244 0.000 0.741 236 E HN 0.766 nan 8.360 nan 0.000 0.458 237 S N -0.251 115.529 115.700 0.133 0.000 2.428 237 S HA -0.159 4.310 4.470 -0.002 0.000 0.230 237 S C 1.945 176.603 174.600 0.097 0.000 1.014 237 S CA 1.137 59.420 58.200 0.138 0.000 0.957 237 S CB -0.020 63.307 63.200 0.211 0.000 0.784 237 S HN 0.338 nan 8.310 nan 0.000 0.499 238 E N 0.850 121.113 120.200 0.105 0.000 2.072 238 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 238 E C 2.258 178.791 176.600 -0.111 0.000 0.982 238 E CA 0.963 57.370 56.400 0.011 0.000 0.803 238 E CB -0.239 29.536 29.700 0.124 0.000 0.755 238 E HN 0.598 nan 8.360 nan 0.000 0.453 239 Q N 1.298 121.004 119.800 -0.157 0.000 2.061 239 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 239 Q C 1.903 177.828 176.000 -0.125 0.000 0.984 239 Q CA 2.317 58.000 55.803 -0.200 0.000 0.846 239 Q CB -0.172 28.259 28.738 -0.512 0.000 0.902 239 Q HN 0.370 nan 8.270 nan 0.000 0.421 240 E N -1.134 118.966 120.200 -0.167 0.000 2.051 240 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 240 E C 1.768 177.986 176.600 -0.636 0.000 0.991 240 E CA 1.196 57.324 56.400 -0.454 0.000 0.799 240 E CB -0.397 29.171 29.700 -0.220 0.000 0.748 240 E HN 0.487 nan 8.360 nan 0.000 0.449 241 F N 1.403 120.971 119.950 -0.638 0.000 2.091 241 F HA -0.223 4.305 4.527 0.001 0.000 0.299 241 F C 1.859 177.296 175.800 -0.604 0.000 1.103 241 F CA 1.595 59.123 58.000 -0.787 0.000 1.228 241 F CB -0.313 37.810 39.000 -1.461 0.000 0.984 241 F HN 0.020 nan 8.300 nan 0.000 0.477 242 L N -0.551 120.330 121.223 -0.569 0.000 2.027 242 L HA -0.235 4.104 4.340 -0.002 0.000 0.206 242 L C 2.651 179.358 176.870 -0.272 0.000 1.074 242 L CA 1.831 56.429 54.840 -0.404 0.000 0.745 242 L CB -1.273 40.707 42.059 -0.132 0.000 0.898 242 L HN 0.445 nan 8.230 nan 0.000 0.433 243 Y N -0.050 120.132 120.300 -0.198 0.000 2.314 243 Y HA -0.068 4.481 4.550 -0.001 0.000 0.293 243 Y C 2.241 178.036 175.900 -0.175 0.000 1.129 243 Y CA 0.559 58.581 58.100 -0.129 0.000 1.201 243 Y CB -0.768 37.647 38.460 -0.075 0.000 0.999 243 Y HN -0.053 nan 8.280 nan 0.000 0.541 244 K N 0.149 120.180 120.400 -0.614 0.000 2.057 244 K HA -0.088 4.230 4.320 -0.002 0.000 0.206 244 K C 1.945 178.303 176.600 -0.403 0.000 1.050 244 K CA 1.877 57.899 56.287 -0.441 0.000 0.935 244 K CB -0.376 31.800 32.500 -0.540 0.000 0.715 244 K HN 0.357 nan 8.250 nan 0.000 0.439 245 T N 1.116 115.293 114.554 -0.629 0.000 2.867 245 T HA -0.067 4.282 4.350 -0.002 0.000 0.268 245 T C 1.914 176.218 174.700 -0.659 0.000 1.057 245 T CA 1.106 62.712 62.100 -0.823 0.000 1.136 245 T CB -0.115 67.885 68.868 -1.447 0.000 0.874 245 T HN 0.285 nan 8.240 nan 0.000 0.466 246 A N 0.888 123.506 122.820 -0.337 0.000 2.121 246 A HA 0.366 4.684 4.320 -0.002 0.000 0.218 246 A C 2.052 179.677 177.584 0.067 0.000 1.154 246 A CA 1.068 53.071 52.037 -0.057 0.000 0.679 246 A CB -1.168 17.907 19.000 0.124 0.000 0.795 246 A HN 0.741 nan 8.150 nan 0.000 0.458 247 G N -1.897 106.879 108.800 -0.040 0.000 2.341 247 G HA2 0.108 4.067 3.960 -0.002 0.000 0.292 247 G HA3 0.108 4.067 3.960 -0.002 0.000 0.292 247 G C 1.474 176.392 174.900 0.030 0.000 1.021 247 G CA 1.002 46.089 45.100 -0.022 0.000 0.905 247 G HN 2.096 nan 8.290 nan 0.000 0.508 248 G N -2.236 106.601 108.800 0.061 0.000 2.176 248 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.253 248 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.253 248 G C 0.430 175.356 174.900 0.044 0.000 0.979 248 G CA 0.613 45.739 45.100 0.044 0.000 0.641 248 G HN 1.309 nan 8.290 nan 0.000 0.530 249 L N 0.506 121.784 121.223 0.090 0.000 2.375 249 L HA 0.652 4.990 4.340 -0.002 0.000 0.268 249 L C 0.890 177.772 176.870 0.021 0.000 1.058 249 L CA -1.220 53.632 54.840 0.020 0.000 0.803 249 L CB 1.359 43.393 42.059 -0.041 0.000 1.212 249 L HN 0.005 nan 8.230 nan 0.000 0.451 250 I N 1.241 121.720 120.570 -0.152 0.000 2.365 250 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 250 I C -1.061 174.824 176.117 -0.386 0.000 1.004 250 I CA -0.132 61.027 61.300 -0.235 0.000 1.311 250 I CB 0.550 38.311 38.000 -0.398 0.000 1.401 250 I HN 0.360 nan 8.210 nan 0.000 0.491 251 Y N 3.708 123.883 120.300 -0.209 0.000 2.406 251 Y HA 0.279 4.828 4.550 -0.001 0.000 0.340 251 Y C -0.520 175.349 175.900 -0.053 0.000 0.975 251 Y CA -0.750 57.289 58.100 -0.101 0.000 1.056 251 Y CB 1.368 39.797 38.460 -0.050 0.000 1.210 251 Y HN 0.500 nan 8.280 nan 0.000 0.448 252 W N 5.889 127.325 121.300 0.227 0.000 2.257 252 W HA 0.290 4.949 4.660 -0.002 0.000 0.337 252 W C 0.308 176.956 176.519 0.216 0.000 1.321 252 W CA -0.199 57.300 57.345 0.258 0.000 1.267 252 W CB 0.330 29.987 29.460 0.328 0.000 1.187 252 W HN 0.374 nan 8.180 nan 0.000 0.565 253 I N -0.221 120.665 120.570 0.527 0.000 3.436 253 I HA 0.740 4.909 4.170 -0.002 0.000 0.296 253 I C 1.171 177.596 176.117 0.512 0.000 1.143 253 I CA -1.242 60.277 61.300 0.364 0.000 1.009 253 I CB 1.133 39.255 38.000 0.204 0.000 1.301 253 I HN 0.468 nan 8.210 nan 0.000 0.503 254 G N 1.754 110.861 108.800 0.512 0.000 3.155 254 G HA2 0.231 4.190 3.960 -0.002 0.000 0.213 254 G HA3 0.231 4.190 3.960 -0.002 0.000 0.213 254 G C 0.380 175.711 174.900 0.718 0.000 1.196 254 G CA -0.218 45.275 45.100 0.655 0.000 0.846 254 G HN 0.366 nan 8.290 nan 0.000 0.516 255 L N 1.001 122.476 121.223 0.419 0.000 2.360 255 L HA 0.447 4.786 4.340 -0.002 0.000 0.276 255 L C 0.462 177.411 176.870 0.133 0.000 1.121 255 L CA 0.103 54.934 54.840 -0.014 0.000 0.845 255 L CB 1.368 43.194 42.059 -0.389 0.000 1.143 255 L HN 0.030 nan 8.230 nan 0.000 0.452 256 T N 2.868 117.466 114.554 0.073 0.000 2.840 256 T HA 0.311 4.660 4.350 -0.002 0.000 0.317 256 T C -0.869 173.620 174.700 -0.350 0.000 1.401 256 T CA -0.850 61.109 62.100 -0.234 0.000 1.028 256 T CB 1.355 69.813 68.868 -0.683 0.000 1.317 256 T HN 0.444 nan 8.240 nan 0.000 0.495 257 K N 1.369 121.388 120.400 -0.634 0.000 2.237 257 K HA 0.736 5.055 4.320 -0.002 0.000 0.270 257 K C -0.500 175.843 176.600 -0.428 0.000 1.015 257 K CA -0.583 55.276 56.287 -0.713 0.000 0.949 257 K CB 1.206 33.208 32.500 -0.831 0.000 0.976 257 K HN 0.653 nan 8.250 nan 0.000 0.472 258 A N 1.068 123.672 122.820 -0.360 0.000 2.572 258 A HA 0.763 5.082 4.320 -0.002 0.000 0.295 258 A C -0.436 177.029 177.584 -0.199 0.000 1.072 258 A CA -0.126 51.775 52.037 -0.227 0.000 0.691 258 A CB 1.585 20.500 19.000 -0.141 0.000 1.291 258 A HN 0.819 nan 8.150 nan 0.000 0.404 259 G N 0.045 108.754 108.800 -0.151 0.000 2.787 259 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.685 259 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.685 259 G C 0.570 175.382 174.900 -0.147 0.000 1.437 259 G CA 0.123 45.149 45.100 -0.123 0.000 0.872 259 G HN 1.157 nan 8.290 nan 0.000 0.566 260 M N 0.361 119.893 119.600 -0.114 0.000 2.213 260 M HA -0.059 4.420 4.480 -0.002 0.000 0.263 260 M C 2.170 178.393 176.300 -0.129 0.000 1.062 260 M CA 1.939 57.170 55.300 -0.116 0.000 1.105 260 M CB -0.284 32.267 32.600 -0.083 0.000 1.385 260 M HN 0.621 nan 8.290 nan 0.000 0.417 261 E N 0.031 120.158 120.200 -0.121 0.000 2.427 261 E HA 0.032 4.381 4.350 -0.002 0.000 0.196 261 E C 1.403 177.899 176.600 -0.173 0.000 1.028 261 E CA 0.854 57.184 56.400 -0.117 0.000 0.864 261 E CB -0.375 29.276 29.700 -0.082 0.000 0.813 261 E HN 0.628 nan 8.360 nan 0.000 0.514 262 G N 2.571 111.226 108.800 -0.241 0.000 2.198 262 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 262 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 262 G C -0.415 174.215 174.900 -0.450 0.000 1.025 262 G CA 0.269 45.147 45.100 -0.370 0.000 0.769 262 G HN 0.165 nan 8.290 nan 0.000 0.507 263 D N -0.596 119.612 120.400 -0.320 0.000 2.423 263 D HA 0.248 4.886 4.640 -0.002 0.000 0.238 263 D C 0.948 176.964 176.300 -0.474 0.000 1.142 263 D CA 0.126 53.960 54.000 -0.278 0.000 0.884 263 D CB 0.437 41.169 40.800 -0.114 0.000 1.199 263 D HN 0.349 nan 8.370 nan 0.000 0.438 264 W N 1.021 122.063 121.300 -0.430 0.000 2.150 264 W HA 0.227 4.886 4.660 -0.002 0.000 0.341 264 W C 0.994 176.984 176.519 -0.882 0.000 1.276 264 W CA -0.045 56.848 57.345 -0.754 0.000 1.238 264 W CB 0.553 29.370 29.460 -1.072 0.000 1.128 264 W HN 0.248 nan 8.180 nan 0.000 0.581 265 S N 0.882 116.320 115.700 -0.436 0.000 2.638 265 S HA 0.618 5.087 4.470 -0.002 0.000 0.274 265 S C -1.737 172.751 174.600 -0.186 0.000 1.157 265 S CA -1.298 56.775 58.200 -0.213 0.000 0.826 265 S CB 1.025 64.188 63.200 -0.061 0.000 1.139 265 S HN 0.449 nan 8.310 nan 0.000 0.474 266 W N 0.745 122.184 121.300 0.231 0.000 2.478 266 W HA 0.587 5.247 4.660 -0.000 0.000 0.318 266 W C 1.274 177.877 176.519 0.140 0.000 1.062 266 W CA -0.870 56.599 57.345 0.207 0.000 1.210 266 W CB 1.833 31.417 29.460 0.207 0.000 1.325 266 W HN 0.607 nan 8.180 nan 0.000 0.496 267 V N 3.039 123.214 119.914 0.434 0.000 2.759 267 V HA -0.253 3.865 4.120 -0.002 0.000 0.256 267 V C 1.635 177.695 176.094 -0.057 0.000 1.080 267 V CA 2.564 65.021 62.300 0.261 0.000 1.101 267 V CB -0.379 31.690 31.823 0.410 0.000 0.698 267 V HN 0.714 nan 8.190 nan 0.000 0.477 268 D N -1.797 118.557 120.400 -0.077 0.000 2.336 268 D HA -0.039 4.600 4.640 -0.002 0.000 0.229 268 D C 0.764 177.012 176.300 -0.086 0.000 1.061 268 D CA 0.737 54.530 54.000 -0.345 0.000 0.875 268 D CB -0.246 40.474 40.800 -0.132 0.000 0.904 268 D HN 0.515 nan 8.370 nan 0.000 0.525 269 D N -1.201 119.237 120.400 0.062 0.000 3.006 269 D HA -0.147 4.492 4.640 -0.002 0.000 0.205 269 D C -0.560 175.840 176.300 0.167 0.000 1.075 269 D CA 1.064 55.135 54.000 0.118 0.000 1.000 269 D CB -2.171 38.666 40.800 0.062 0.000 1.097 269 D HN 0.286 nan 8.370 nan 0.000 0.426 270 T N 2.412 117.079 114.554 0.187 0.000 2.866 270 T HA 0.208 4.557 4.350 -0.002 0.000 0.293 270 T C -2.196 172.736 174.700 0.386 0.000 1.005 270 T CA -0.370 61.850 62.100 0.201 0.000 1.162 270 T CB 0.880 69.770 68.868 0.036 0.000 0.968 270 T HN -0.034 nan 8.240 nan 0.000 0.530 271 P HA 0.117 nan 4.420 nan 0.000 0.265 271 P C -0.578 177.011 177.300 0.481 0.000 1.193 271 P CA -0.305 62.992 63.100 0.327 0.000 0.765 271 P CB 0.256 32.084 31.700 0.214 0.000 0.823 272 F N 3.717 123.864 119.950 0.328 0.000 2.424 272 F HA 0.272 4.798 4.527 -0.002 0.000 0.356 272 F C 0.558 176.529 175.800 0.285 0.000 1.110 272 F CA -0.334 57.862 58.000 0.327 0.000 1.161 272 F CB 0.384 39.441 39.000 0.095 0.000 1.115 272 F HN 0.165 nan 8.300 nan 0.000 0.507 273 N N 6.429 125.021 118.700 -0.181 0.000 2.527 273 N HA 0.080 4.819 4.740 -0.002 0.000 0.236 273 N C 0.754 176.173 175.510 -0.152 0.000 0.999 273 N CA -0.089 52.930 53.050 -0.052 0.000 0.935 273 N CB 1.138 39.636 38.487 0.018 0.000 1.132 273 N HN 0.858 nan 8.380 nan 0.000 0.511 274 K N 2.453 122.919 120.400 0.110 0.000 2.057 274 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 274 K C 1.265 177.954 176.600 0.148 0.000 1.049 274 K CA 1.172 57.618 56.287 0.265 0.000 0.931 274 K CB 0.239 32.948 32.500 0.349 0.000 0.714 274 K HN 0.297 nan 8.250 nan 0.000 0.440 275 V N 1.205 121.170 119.914 0.085 0.000 2.307 275 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 275 V C 2.281 178.366 176.094 -0.016 0.000 1.045 275 V CA 1.583 63.908 62.300 0.041 0.000 1.024 275 V CB -0.338 31.506 31.823 0.035 0.000 0.651 275 V HN 0.409 nan 8.190 nan 0.000 0.449 276 Q N 0.114 119.897 119.800 -0.029 0.000 2.378 276 Q HA -0.031 4.308 4.340 -0.002 0.000 0.205 276 Q C 2.300 178.186 176.000 -0.190 0.000 0.954 276 Q CA 1.448 57.205 55.803 -0.078 0.000 0.901 276 Q CB -0.125 28.609 28.738 -0.006 0.000 0.981 276 Q HN 0.803 nan 8.270 nan 0.000 0.483 277 S N -1.420 114.214 115.700 -0.111 0.000 2.540 277 S HA 0.295 4.764 4.470 -0.002 0.000 0.218 277 S C 1.860 176.390 174.600 -0.116 0.000 0.977 277 S CA 0.318 58.460 58.200 -0.097 0.000 0.918 277 S CB 0.343 63.639 63.200 0.160 0.000 0.806 277 S HN 0.228 nan 8.310 nan 0.000 0.496 278 A N 3.713 126.516 122.820 -0.027 0.000 1.948 278 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 278 A C 2.307 179.866 177.584 -0.041 0.000 1.177 278 A CA 1.611 53.701 52.037 0.088 0.000 0.636 278 A CB -0.802 18.221 19.000 0.038 0.000 0.815 278 A HN 0.786 nan 8.150 nan 0.000 0.449 279 R N -2.173 118.126 120.500 -0.336 0.000 2.316 279 R HA 0.043 4.381 4.340 -0.002 0.000 0.202 279 R C 0.640 176.708 176.300 -0.387 0.000 1.029 279 R CA 1.062 56.935 56.100 -0.377 0.000 1.018 279 R CB -0.362 29.636 30.300 -0.504 0.000 0.888 279 R HN 0.385 nan 8.270 nan 0.000 0.471 280 F N -0.506 119.173 119.950 -0.453 0.000 2.746 280 F HA 0.306 4.832 4.527 -0.003 0.000 0.297 280 F C 0.235 175.418 175.800 -1.028 0.000 1.113 280 F CA -1.409 56.005 58.000 -0.975 0.000 1.367 280 F CB -0.175 37.733 39.000 -1.820 0.000 1.111 280 F HN -0.062 nan 8.300 nan 0.000 0.590 281 W N 0.723 121.847 121.300 -0.294 0.000 2.237 281 W HA 0.442 5.101 4.660 -0.001 0.000 0.335 281 W C 0.247 176.730 176.519 -0.060 0.000 1.230 281 W CA -0.720 56.580 57.345 -0.075 0.000 1.253 281 W CB 0.339 29.812 29.460 0.021 0.000 1.129 281 W HN -0.320 nan 8.180 nan 0.000 0.590 282 I N 4.577 125.313 120.570 0.276 0.000 2.618 282 I HA 0.002 4.171 4.170 -0.002 0.000 0.284 282 I C -1.693 174.507 176.117 0.138 0.000 1.146 282 I CA -1.559 59.830 61.300 0.148 0.000 1.425 282 I CB 0.195 38.274 38.000 0.130 0.000 1.383 282 I HN -0.035 nan 8.210 nan 0.000 0.562 283 P HA -0.059 nan 4.420 nan 0.000 0.259 283 P C 0.733 178.055 177.300 0.037 0.000 1.163 283 P CA 0.988 64.114 63.100 0.044 0.000 0.760 283 P CB 0.362 32.075 31.700 0.021 0.000 0.762 284 G N 1.771 110.581 108.800 0.016 0.000 2.213 284 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.236 284 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.236 284 G C -0.021 174.869 174.900 -0.015 0.000 0.991 284 G CA -0.349 44.752 45.100 0.001 0.000 0.629 284 G HN 0.522 nan 8.290 nan 0.000 0.517 285 E N 1.265 121.463 120.200 -0.003 0.000 2.221 285 E HA 0.506 4.854 4.350 -0.002 0.000 0.268 285 E C -2.671 173.673 176.600 -0.427 0.000 0.933 285 E CA -1.933 54.429 56.400 -0.064 0.000 0.809 285 E CB 2.212 32.015 29.700 0.172 0.000 1.190 285 E HN 0.219 nan 8.360 nan 0.000 0.406 286 P HA 0.089 nan 4.420 nan 0.000 0.281 286 P C 0.067 177.272 177.300 -0.158 0.000 1.252 286 P CA -0.178 62.647 63.100 -0.458 0.000 0.778 286 P CB 0.646 32.005 31.700 -0.570 0.000 0.895 287 N N 2.441 121.122 118.700 -0.032 0.000 2.282 287 N HA -0.079 4.660 4.740 -0.002 0.000 0.185 287 N C 0.279 175.806 175.510 0.028 0.000 1.099 287 N CA -0.079 52.968 53.050 -0.004 0.000 0.878 287 N CB -0.876 37.617 38.487 0.010 0.000 0.993 287 N HN 0.267 nan 8.380 nan 0.000 0.481 288 N N 0.460 119.200 118.700 0.067 0.000 2.641 288 N HA -0.190 4.549 4.740 -0.002 0.000 0.267 288 N C -0.793 174.741 175.510 0.040 0.000 1.087 288 N CA 0.721 53.815 53.050 0.074 0.000 0.731 288 N CB -1.418 37.112 38.487 0.072 0.000 0.886 288 N HN 0.615 nan 8.380 nan 0.000 0.547 289 A N 0.984 123.828 122.820 0.041 0.000 2.477 289 A HA 0.551 4.870 4.320 -0.002 0.000 0.246 289 A C 1.738 179.329 177.584 0.012 0.000 1.078 289 A CA 0.594 52.649 52.037 0.029 0.000 0.770 289 A CB -0.093 18.932 19.000 0.042 0.000 1.011 289 A HN 1.696 nan 8.150 nan 0.000 0.494 290 G N 2.000 110.807 108.800 0.012 0.000 2.187 290 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.261 290 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.261 290 G C 0.560 175.460 174.900 0.001 0.000 1.000 290 G CA 0.968 46.072 45.100 0.006 0.000 0.718 290 G HN 1.992 nan 8.290 nan 0.000 0.519 291 N N -0.595 118.109 118.700 0.007 0.000 2.708 291 N HA -0.230 4.509 4.740 -0.002 0.000 0.249 291 N C 0.196 175.708 175.510 0.002 0.000 1.097 291 N CA 1.474 54.541 53.050 0.027 0.000 0.710 291 N CB -1.215 37.292 38.487 0.035 0.000 1.032 291 N HN 0.899 nan 8.380 nan 0.000 0.551 292 N N 0.017 118.635 118.700 -0.137 0.000 2.545 292 N HA 0.063 4.801 4.740 -0.002 0.000 0.283 292 N C -1.446 173.728 175.510 -0.560 0.000 1.596 292 N CA -0.118 52.717 53.050 -0.358 0.000 0.862 292 N CB 0.384 38.797 38.487 -0.124 0.000 1.422 292 N HN 0.267 nan 8.380 nan 0.000 0.489 293 E N 0.820 120.667 120.200 -0.589 0.000 2.346 293 E HA 0.191 4.539 4.350 -0.002 0.000 0.239 293 E C -0.663 175.875 176.600 -0.104 0.000 0.943 293 E CA -0.503 55.767 56.400 -0.216 0.000 0.751 293 E CB 0.681 30.417 29.700 0.060 0.000 1.241 293 E HN 0.329 nan 8.360 nan 0.000 0.423 294 H N -0.121 118.973 119.070 0.039 0.000 2.784 294 H HA 0.254 4.809 4.556 -0.002 0.000 0.273 294 H C 0.015 175.221 175.328 -0.202 0.000 1.112 294 H CA -0.373 55.562 56.048 -0.189 0.000 1.162 294 H CB 0.298 29.899 29.762 -0.269 0.000 1.586 294 H HN 0.292 nan 8.280 nan 0.000 0.548 295 c N -0.041 118.633 118.600 0.123 0.000 2.971 295 c HA 0.845 5.414 4.570 -0.002 0.000 0.310 295 c C 0.933 175.276 174.090 0.422 0.000 1.285 295 c CA -0.769 55.537 56.329 -0.038 0.000 1.593 295 c CB 1.934 44.008 42.510 -0.727 0.000 2.076 295 c HN 0.581 nan 8.230 nan 0.000 0.472 296 G N 1.443 110.454 108.800 0.353 0.000 2.524 296 G HA2 0.686 4.644 3.960 -0.002 0.000 0.310 296 G HA3 0.686 4.644 3.960 -0.002 0.000 0.310 296 G C -1.374 173.764 174.900 0.398 0.000 1.279 296 G CA -0.362 44.874 45.100 0.228 0.000 0.974 296 G HN 0.896 nan 8.290 nan 0.000 0.484 297 N N -0.175 118.621 118.700 0.161 0.000 2.469 297 N HA 0.560 5.299 4.740 -0.002 0.000 0.286 297 N C -0.993 174.505 175.510 -0.019 0.000 1.275 297 N CA -1.033 52.037 53.050 0.035 0.000 0.790 297 N CB 1.536 39.763 38.487 -0.434 0.000 1.446 297 N HN 0.360 nan 8.380 nan 0.000 0.501 298 I N 0.447 121.037 120.570 0.033 0.000 2.342 298 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 298 I C 1.160 177.299 176.117 0.036 0.000 1.010 298 I CA -0.245 61.132 61.300 0.128 0.000 1.308 298 I CB 1.338 39.444 38.000 0.178 0.000 1.400 298 I HN 0.796 nan 8.210 nan 0.000 0.488 299 K N 5.099 125.520 120.400 0.035 0.000 2.493 299 K HA 0.368 4.687 4.320 -0.002 0.000 0.201 299 K C 0.259 176.852 176.600 -0.012 0.000 1.355 299 K CA 0.064 56.331 56.287 -0.034 0.000 0.953 299 K CB 0.792 33.258 32.500 -0.058 0.000 1.316 299 K HN 0.633 nan 8.250 nan 0.000 0.522 300 A N 2.486 125.297 122.820 -0.014 0.000 2.337 300 A HA 0.508 4.827 4.320 -0.002 0.000 0.329 300 A C -2.601 174.895 177.584 -0.146 0.000 1.146 300 A CA -1.712 50.286 52.037 -0.065 0.000 0.800 300 A CB 0.884 19.839 19.000 -0.075 0.000 1.220 300 A HN 0.130 nan 8.150 nan 0.000 0.472 301 P HA 0.197 nan 4.420 nan 0.000 0.231 301 P C -0.496 176.366 177.300 -0.730 0.000 1.811 301 P CA 0.447 63.379 63.100 -0.279 0.000 1.051 301 P CB 0.164 31.846 31.700 -0.029 0.000 1.951 302 S N 1.382 116.368 115.700 -1.191 0.000 2.587 302 S HA 0.283 4.752 4.470 -0.002 0.000 0.269 302 S C 0.827 174.932 174.600 -0.826 0.000 1.154 302 S CA -0.691 56.953 58.200 -0.927 0.000 0.824 302 S CB 0.682 63.656 63.200 -0.377 0.000 1.118 302 S HN 0.086 nan 8.310 nan 0.000 0.462 303 L N 1.481 122.512 121.223 -0.319 0.000 2.127 303 L HA -0.031 4.307 4.340 -0.002 0.000 0.211 303 L C 0.959 177.796 176.870 -0.055 0.000 1.089 303 L CA 1.229 56.070 54.840 0.002 0.000 0.757 303 L CB -0.215 41.925 42.059 0.136 0.000 0.899 303 L HN 0.679 nan 8.230 nan 0.000 0.434 304 Q N -0.477 119.252 119.800 -0.118 0.000 2.534 304 Q HA 0.222 4.561 4.340 -0.002 0.000 0.223 304 Q C 0.589 176.515 176.000 -0.123 0.000 1.239 304 Q CA 0.100 55.839 55.803 -0.106 0.000 0.936 304 Q CB 0.834 29.537 28.738 -0.059 0.000 1.457 304 Q HN 0.301 nan 8.270 nan 0.000 0.547 305 A N 1.972 124.695 122.820 -0.162 0.000 2.138 305 A HA 0.131 4.450 4.320 -0.002 0.000 0.203 305 A C -0.328 177.331 177.584 0.125 0.000 1.286 305 A CA -0.271 51.732 52.037 -0.057 0.000 0.929 305 A CB 0.508 19.488 19.000 -0.033 0.000 0.975 305 A HN 0.511 nan 8.150 nan 0.000 0.480 306 W N 0.710 121.963 121.300 -0.078 0.000 2.251 306 W HA 0.602 5.260 4.660 -0.003 0.000 0.329 306 W C 0.074 176.635 176.519 0.070 0.000 1.234 306 W CA -0.960 56.292 57.345 -0.156 0.000 1.228 306 W CB -0.009 29.061 29.460 -0.649 0.000 1.135 306 W HN 0.317 nan 8.180 nan 0.000 0.576 307 N N 1.627 120.501 118.700 0.290 0.000 2.229 307 N HA 0.184 4.923 4.740 -0.002 0.000 0.298 307 N C -1.538 174.145 175.510 0.288 0.000 1.114 307 N CA -0.548 52.683 53.050 0.301 0.000 0.776 307 N CB 1.397 39.964 38.487 0.134 0.000 1.501 307 N HN 0.314 nan 8.380 nan 0.000 0.474 308 D N 1.529 122.127 120.400 0.331 0.000 2.264 308 D HA 0.584 5.222 4.640 -0.002 0.000 0.250 308 D C -0.826 175.643 176.300 0.280 0.000 1.113 308 D CA -0.524 53.674 54.000 0.330 0.000 0.871 308 D CB 1.407 42.467 40.800 0.433 0.000 1.167 308 D HN 0.557 nan 8.370 nan 0.000 0.447 309 A N 2.690 125.724 122.820 0.356 0.000 2.566 309 A HA 0.689 5.008 4.320 -0.002 0.000 0.292 309 A C -2.936 174.901 177.584 0.420 0.000 1.112 309 A CA -1.733 50.511 52.037 0.346 0.000 0.707 309 A CB 1.417 20.606 19.000 0.316 0.000 1.302 309 A HN 0.408 nan 8.150 nan 0.000 0.409 310 P HA 0.217 nan 4.420 nan 0.000 0.271 310 P C 0.527 178.063 177.300 0.393 0.000 1.220 310 P CA -0.219 63.018 63.100 0.228 0.000 0.768 310 P CB 0.412 32.204 31.700 0.154 0.000 0.848 311 c N 1.473 120.175 118.600 0.169 0.000 2.409 311 c HA -0.100 4.468 4.570 -0.002 0.000 0.284 311 c C 1.663 175.872 174.090 0.199 0.000 1.354 311 c CA 0.982 57.345 56.329 0.056 0.000 1.787 311 c CB -1.253 41.200 42.510 -0.094 0.000 1.900 311 c HN 0.603 nan 8.230 nan 0.000 0.520 312 D N 0.298 120.823 120.400 0.209 0.000 2.340 312 D HA 0.038 4.677 4.640 -0.002 0.000 0.220 312 D C 0.781 177.212 176.300 0.218 0.000 1.039 312 D CA 0.420 54.532 54.000 0.188 0.000 0.866 312 D CB -0.003 40.864 40.800 0.112 0.000 0.913 312 D HN 0.558 nan 8.370 nan 0.000 0.523 313 K N 1.281 121.877 120.400 0.326 0.000 2.202 313 K HA 0.159 4.477 4.320 -0.002 0.000 0.264 313 K C 0.008 176.706 176.600 0.164 0.000 1.010 313 K CA -0.219 56.155 56.287 0.145 0.000 0.940 313 K CB 0.772 33.323 32.500 0.085 0.000 0.983 313 K HN -0.081 nan 8.250 nan 0.000 0.475 314 T N 0.377 114.816 114.554 -0.191 0.000 2.795 314 T HA 0.570 4.918 4.350 -0.002 0.000 0.282 314 T C -0.543 173.854 174.700 -0.505 0.000 0.980 314 T CA -0.666 61.386 62.100 -0.081 0.000 1.012 314 T CB 0.227 69.076 68.868 -0.032 0.000 0.936 314 T HN 0.295 nan 8.240 nan 0.000 0.457 315 F N 0.633 120.611 119.950 0.046 0.000 2.643 315 F HA 0.532 5.058 4.527 -0.002 0.000 0.314 315 F C 0.125 175.921 175.800 -0.006 0.000 1.096 315 F CA -1.591 56.281 58.000 -0.213 0.000 0.953 315 F CB 1.469 40.043 39.000 -0.711 0.000 1.345 315 F HN 0.488 nan 8.300 nan 0.000 0.468 316 L N 1.679 122.919 121.223 0.027 0.000 2.483 316 L HA 0.179 4.517 4.340 -0.002 0.000 0.277 316 L C -0.563 176.429 176.870 0.203 0.000 1.248 316 L CA 0.333 55.116 54.840 -0.096 0.000 0.825 316 L CB 0.043 41.718 42.059 -0.640 0.000 1.096 316 L HN 0.616 nan 8.230 nan 0.000 0.512 317 F N -0.767 119.333 119.950 0.250 0.000 2.645 317 F HA 0.739 5.265 4.527 -0.002 0.000 0.310 317 F C -1.030 174.877 175.800 0.178 0.000 1.102 317 F CA -1.249 56.936 58.000 0.309 0.000 0.952 317 F CB 1.113 40.272 39.000 0.264 0.000 1.326 317 F HN 0.047 nan 8.300 nan 0.000 0.456 318 I N 2.348 123.044 120.570 0.210 0.000 2.418 318 I HA 0.427 4.596 4.170 -0.002 0.000 0.287 318 I C -0.870 175.325 176.117 0.130 0.000 1.008 318 I CA -0.602 60.607 61.300 -0.152 0.000 1.104 318 I CB 1.551 39.222 38.000 -0.548 0.000 1.264 318 I HN 0.703 nan 8.210 nan 0.000 0.438 319 c N 4.917 123.632 118.600 0.193 0.000 2.398 319 c HA 0.488 5.057 4.570 -0.002 0.000 0.364 319 c C 0.305 174.545 174.090 0.251 0.000 1.219 319 c CA -0.616 55.877 56.329 0.272 0.000 2.312 319 c CB 0.960 43.689 42.510 0.365 0.000 2.428 319 c HN 0.696 nan 8.230 nan 0.000 0.564 320 K N 1.966 122.494 120.400 0.213 0.000 2.426 320 K HA 0.557 4.876 4.320 -0.002 0.000 0.254 320 K C -0.927 175.744 176.600 0.119 0.000 0.936 320 K CA -0.417 55.878 56.287 0.014 0.000 0.801 320 K CB 1.004 33.416 32.500 -0.148 0.000 1.139 320 K HN 0.818 nan 8.250 nan 0.000 0.424 321 R N 5.162 125.735 120.500 0.121 0.000 2.476 321 R HA 0.407 4.746 4.340 -0.002 0.000 0.305 321 R C -2.710 173.632 176.300 0.069 0.000 0.965 321 R CA -1.943 54.191 56.100 0.056 0.000 0.867 321 R CB 1.696 31.906 30.300 -0.151 0.000 1.176 321 R HN 0.401 nan 8.270 nan 0.000 0.447 322 P HA -0.047 nan 4.420 nan 0.000 0.268 322 P C -1.517 175.889 177.300 0.176 0.000 1.204 322 P CA -0.000 63.146 63.100 0.076 0.000 0.768 322 P CB 0.251 31.968 31.700 0.029 0.000 0.842 323 Y N 4.023 124.396 120.300 0.122 0.000 2.327 323 Y HA 0.408 4.955 4.550 -0.004 0.000 0.336 323 Y C -0.734 175.213 175.900 0.079 0.000 1.035 323 Y CA -0.621 57.581 58.100 0.169 0.000 1.165 323 Y CB 0.791 39.408 38.460 0.260 0.000 1.181 323 Y HN 0.061 nan 8.280 nan 0.000 0.494 324 V N 9.007 128.543 119.914 -0.630 0.000 2.305 324 V HA 0.328 4.447 4.120 -0.002 0.000 0.275 324 V C -1.840 173.818 176.094 -0.726 0.000 1.020 324 V CA -1.523 60.465 62.300 -0.521 0.000 0.811 324 V CB 0.364 32.040 31.823 -0.245 0.000 1.031 324 V HN 0.777 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 62.856 63.100 -0.406 0.000 0.800 325 P CB 0.000 31.618 31.700 -0.136 0.000 0.726