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 1hcx_1_A DATA FIRST_RESID 192 DATA SEQUENCE GSYPKDKFEK INGTWYYFDS SGYMLADRWR KHTDGNWYWF DNSGEMATGW DATA SEQUENCE KKIADKWYYF NEEGAMKTGW VKYKDTWYYL DAKEGAMVSN AFIQSADGTG DATA SEQUENCE WYYLKPDGTL ADRPEFTVEP DGLITVK 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 192 G C 0.000 174.707 174.900 -0.322 0.000 0.946 192 G CA 0.000 44.983 45.100 -0.196 0.000 0.502 193 S N 0.490 115.810 115.700 -0.633 0.000 2.575 193 S HA 0.472 4.943 4.470 0.001 0.000 0.215 193 S C 0.190 174.354 174.600 -0.727 0.000 0.966 193 S CA 0.214 57.979 58.200 -0.726 0.000 0.911 193 S CB -0.326 62.369 63.200 -0.842 0.000 0.780 193 S HN 1.526 nan 8.310 nan 0.000 0.514 194 Y N -1.531 118.686 120.300 -0.139 0.000 2.393 194 Y HA 0.535 5.086 4.550 0.002 0.000 0.320 194 Y C -3.310 172.448 175.900 -0.236 0.000 1.241 194 Y CA -3.595 54.388 58.100 -0.194 0.000 1.122 194 Y CB -0.671 37.693 38.460 -0.161 0.000 1.322 194 Y HN -0.127 nan 8.280 nan 0.000 0.441 195 P HA 0.226 nan 4.420 nan 0.000 0.266 195 P C -1.147 176.022 177.300 -0.217 0.000 1.215 195 P CA -0.089 62.803 63.100 -0.346 0.000 0.763 195 P CB 1.031 32.158 31.700 -0.954 0.000 0.806 196 K N 2.713 123.062 120.400 -0.085 0.000 2.575 196 K HA 0.218 4.538 4.320 0.001 0.000 0.236 196 K C -0.916 175.677 176.600 -0.012 0.000 0.976 196 K CA -0.600 55.669 56.287 -0.029 0.000 0.985 196 K CB 0.599 33.106 32.500 0.012 0.000 1.198 196 K HN 0.432 nan 8.250 nan 0.000 0.464 197 D N 2.833 123.216 120.400 -0.028 0.000 4.044 197 D HA -0.188 4.452 4.640 0.001 0.000 0.242 197 D C -1.118 175.106 176.300 -0.125 0.000 1.076 197 D CA 1.372 55.337 54.000 -0.058 0.000 1.171 197 D CB -0.034 40.823 40.800 0.094 0.000 0.866 197 D HN 0.602 nan 8.370 nan 0.000 0.413 198 K N 1.628 121.715 120.400 -0.522 0.000 2.931 198 K HA 0.271 4.591 4.320 0.001 0.000 0.292 198 K C -0.890 175.616 176.600 -0.157 0.000 1.077 198 K CA -0.821 55.364 56.287 -0.169 0.000 0.829 198 K CB 0.152 32.693 32.500 0.068 0.000 1.488 198 K HN -0.001 nan 8.250 nan 0.000 0.358 199 F N 1.508 121.503 119.950 0.075 0.000 2.239 199 F HA 0.432 4.960 4.527 0.001 0.000 0.288 199 F C 0.364 176.339 175.800 0.291 0.000 1.225 199 F CA 0.337 58.498 58.000 0.268 0.000 1.162 199 F CB 0.366 39.576 39.000 0.351 0.000 1.484 199 F HN 0.369 nan 8.300 nan 0.000 0.512 200 E N 0.337 120.873 120.200 0.560 0.000 3.311 200 E HA -0.010 4.341 4.350 0.001 0.000 0.384 200 E C -1.131 175.530 176.600 0.102 0.000 0.981 200 E CA -0.344 56.250 56.400 0.324 0.000 0.754 200 E CB 1.086 31.034 29.700 0.413 0.000 1.369 200 E HN 0.502 nan 8.360 nan 0.000 0.448 201 K N 4.485 124.691 120.400 -0.324 0.000 3.006 201 K HA 0.273 4.594 4.320 0.001 0.000 0.262 201 K C 0.245 176.635 176.600 -0.350 0.000 1.289 201 K CA -0.242 55.553 56.287 -0.821 0.000 1.245 201 K CB -0.472 31.133 32.500 -1.493 0.000 1.614 201 K HN 0.452 nan 8.250 nan 0.000 0.322 202 I N 4.091 124.599 120.570 -0.105 0.000 2.948 202 I HA -0.190 3.981 4.170 0.001 0.000 0.284 202 I C 0.092 176.169 176.117 -0.067 0.000 1.181 202 I CA 0.540 61.785 61.300 -0.092 0.000 1.372 202 I CB -0.960 36.923 38.000 -0.194 0.000 1.443 202 I HN 0.671 nan 8.210 nan 0.000 0.554 203 N N 5.180 123.819 118.700 -0.101 0.000 2.750 203 N HA -0.266 4.475 4.740 0.001 0.000 0.307 203 N C 0.914 176.390 175.510 -0.056 0.000 1.174 203 N CA 0.173 53.176 53.050 -0.078 0.000 0.751 203 N CB -0.568 37.889 38.487 -0.049 0.000 1.005 203 N HN 1.050 nan 8.380 nan 0.000 0.570 204 G N 1.158 109.901 108.800 -0.095 0.000 2.640 204 G HA2 -0.336 3.625 3.960 0.001 0.000 0.226 204 G HA3 -0.336 3.625 3.960 0.001 0.000 0.226 204 G C 0.236 175.099 174.900 -0.063 0.000 1.222 204 G CA 0.661 45.730 45.100 -0.051 0.000 0.729 204 G HN 0.849 nan 8.290 nan 0.000 0.516 205 T N 0.863 115.393 114.554 -0.040 0.000 2.895 205 T HA 0.568 4.919 4.350 0.001 0.000 0.283 205 T C -0.590 174.035 174.700 -0.125 0.000 1.014 205 T CA -0.245 61.826 62.100 -0.047 0.000 1.037 205 T CB 1.562 70.403 68.868 -0.044 0.000 1.006 205 T HN 0.359 nan 8.240 nan 0.000 0.468 206 W N 1.486 122.669 121.300 -0.195 0.000 2.448 206 W HA 0.648 5.309 4.660 0.002 0.000 0.339 206 W C -0.678 175.550 176.519 -0.486 0.000 1.124 206 W CA -0.346 56.923 57.345 -0.127 0.000 1.262 206 W CB 0.605 30.014 29.460 -0.085 0.000 1.251 206 W HN 0.584 nan 8.180 nan 0.000 0.597 207 Y N 0.032 120.341 120.300 0.015 0.000 2.677 207 Y HA 0.511 5.062 4.550 0.001 0.000 0.334 207 Y C -1.357 174.236 175.900 -0.513 0.000 1.154 207 Y CA -2.038 55.889 58.100 -0.288 0.000 1.070 207 Y CB 1.548 39.754 38.460 -0.423 0.000 1.294 207 Y HN 0.317 nan 8.280 nan 0.000 0.475 208 Y N 1.001 120.748 120.300 -0.921 0.000 2.401 208 Y HA 0.617 5.168 4.550 0.001 0.000 0.330 208 Y C -2.102 173.311 175.900 -0.812 0.000 1.071 208 Y CA -1.568 55.993 58.100 -0.898 0.000 1.049 208 Y CB 1.038 38.753 38.460 -1.242 0.000 1.239 208 Y HN 0.418 nan 8.280 nan 0.000 0.437 209 F N 4.463 124.063 119.950 -0.584 0.000 2.436 209 F HA 0.344 4.872 4.527 0.001 0.000 0.340 209 F C 0.304 175.924 175.800 -0.300 0.000 1.113 209 F CA -1.174 56.637 58.000 -0.316 0.000 1.022 209 F CB 0.710 39.574 39.000 -0.226 0.000 1.128 209 F HN 0.508 nan 8.300 nan 0.000 0.466 210 D N 0.214 120.686 120.400 0.120 0.000 2.372 210 D HA 0.010 4.651 4.640 0.001 0.000 0.243 210 D C 1.309 177.679 176.300 0.117 0.000 1.297 210 D CA 0.079 54.176 54.000 0.162 0.000 0.958 210 D CB 0.269 41.159 40.800 0.150 0.000 1.114 210 D HN 0.480 nan 8.370 nan 0.000 0.496 211 S N -0.980 114.792 115.700 0.119 0.000 2.399 211 S HA -0.208 4.262 4.470 0.001 0.000 0.231 211 S C 1.856 176.494 174.600 0.064 0.000 1.022 211 S CA 1.137 59.385 58.200 0.081 0.000 0.983 211 S CB -0.758 62.489 63.200 0.079 0.000 0.803 211 S HN 0.477 nan 8.310 nan 0.000 0.480 212 S N 0.285 116.038 115.700 0.089 0.000 2.603 212 S HA 0.310 4.781 4.470 0.001 0.000 0.229 212 S C 1.514 176.237 174.600 0.204 0.000 0.972 212 S CA 0.909 59.178 58.200 0.115 0.000 0.935 212 S CB -1.068 62.177 63.200 0.074 0.000 0.769 212 S HN 1.196 nan 8.310 nan 0.000 0.536 213 G N -0.219 108.664 108.800 0.139 0.000 2.527 213 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 213 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 213 G C 0.085 175.075 174.900 0.150 0.000 1.177 213 G CA 0.079 45.217 45.100 0.064 0.000 0.695 213 G HN 0.493 nan 8.290 nan 0.000 0.517 214 Y N 1.201 121.523 120.300 0.036 0.000 2.741 214 Y HA 0.387 4.939 4.550 0.002 0.000 0.351 214 Y C 1.312 177.273 175.900 0.102 0.000 1.274 214 Y CA 0.820 58.955 58.100 0.059 0.000 1.482 214 Y CB 0.226 38.696 38.460 0.016 0.000 1.357 214 Y HN 0.489 nan 8.280 nan 0.000 0.657 215 M N 2.156 121.867 119.600 0.185 0.000 2.367 215 M HA 0.409 4.890 4.480 0.001 0.000 0.339 215 M C -1.377 174.857 176.300 -0.109 0.000 1.177 215 M CA -0.482 54.775 55.300 -0.071 0.000 1.068 215 M CB 0.627 33.117 32.600 -0.183 0.000 1.602 215 M HN 0.494 nan 8.290 nan 0.000 0.457 216 L N 3.883 124.942 121.223 -0.274 0.000 2.305 216 L HA 0.658 4.999 4.340 0.001 0.000 0.281 216 L C -0.412 176.287 176.870 -0.287 0.000 1.085 216 L CA -0.589 54.090 54.840 -0.269 0.000 0.813 216 L CB 1.177 42.986 42.059 -0.416 0.000 1.157 216 L HN 0.851 nan 8.230 nan 0.000 0.436 217 A N 2.219 124.914 122.820 -0.208 0.000 2.459 217 A HA 0.468 4.789 4.320 0.001 0.000 0.296 217 A C -0.397 177.021 177.584 -0.277 0.000 1.039 217 A CA -0.443 51.444 52.037 -0.250 0.000 0.698 217 A CB 1.216 20.121 19.000 -0.159 0.000 1.261 217 A HN 0.775 nan 8.150 nan 0.000 0.405 218 D N 0.188 120.284 120.400 -0.507 0.000 2.705 218 D HA -0.158 4.483 4.640 0.001 0.000 0.240 218 D C -0.060 176.116 176.300 -0.207 0.000 1.137 218 D CA 1.810 55.593 54.000 -0.362 0.000 0.677 218 D CB -0.903 39.858 40.800 -0.065 0.000 1.049 218 D HN 0.783 nan 8.370 nan 0.000 0.427 219 R N 0.091 120.324 120.500 -0.445 0.000 2.594 219 R HA 0.399 4.740 4.340 0.001 0.000 0.265 219 R C -0.763 175.505 176.300 -0.053 0.000 1.070 219 R CA -0.753 55.304 56.100 -0.072 0.000 0.909 219 R CB 0.846 31.151 30.300 0.008 0.000 1.243 219 R HN 0.039 nan 8.270 nan 0.000 0.455 220 W N 1.772 123.218 121.300 0.244 0.000 2.253 220 W HA 0.457 5.119 4.660 0.002 0.000 0.348 220 W C 0.278 177.059 176.519 0.436 0.000 1.229 220 W CA 0.083 57.648 57.345 0.367 0.000 1.335 220 W CB 0.754 30.346 29.460 0.220 0.000 1.165 220 W HN 0.340 nan 8.180 nan 0.000 0.631 221 R N 1.920 122.936 120.500 0.861 0.000 2.659 221 R HA 0.207 4.548 4.340 0.001 0.000 0.290 221 R C -1.675 174.903 176.300 0.465 0.000 1.253 221 R CA -0.725 55.705 56.100 0.549 0.000 1.010 221 R CB 0.692 31.165 30.300 0.288 0.000 1.236 221 R HN 0.419 nan 8.270 nan 0.000 0.413 222 K N 3.351 123.760 120.400 0.014 0.000 2.284 222 K HA 0.180 4.501 4.320 0.001 0.000 0.287 222 K C -0.425 176.154 176.600 -0.035 0.000 1.081 222 K CA -0.521 55.513 56.287 -0.420 0.000 0.910 222 K CB 0.229 31.952 32.500 -1.295 0.000 1.088 222 K HN 0.638 nan 8.250 nan 0.000 0.478 223 H N 0.995 120.093 119.070 0.048 0.000 2.309 223 H HA 0.030 4.586 4.556 0.001 0.000 0.341 223 H C 1.228 176.563 175.328 0.012 0.000 1.677 223 H CA 0.811 56.905 56.048 0.076 0.000 1.440 223 H CB 0.922 30.800 29.762 0.193 0.000 1.693 223 H HN 0.642 nan 8.280 nan 0.000 0.608 224 T N -2.192 112.026 114.554 -0.560 0.000 3.148 224 T HA -0.054 4.296 4.350 0.001 0.000 0.253 224 T C 0.529 175.119 174.700 -0.183 0.000 1.134 224 T CA 0.767 62.637 62.100 -0.383 0.000 1.051 224 T CB -0.325 68.248 68.868 -0.492 0.000 0.959 224 T HN 0.639 nan 8.240 nan 0.000 0.525 225 D N -0.141 120.234 120.400 -0.042 0.000 2.349 225 D HA 0.338 4.979 4.640 0.001 0.000 0.214 225 D C 1.723 178.048 176.300 0.041 0.000 1.063 225 D CA 0.358 54.390 54.000 0.053 0.000 0.847 225 D CB -0.489 40.423 40.800 0.187 0.000 0.933 225 D HN 0.438 nan 8.370 nan 0.000 0.513 226 G N 0.170 108.969 108.800 -0.001 0.000 2.304 226 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 226 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 226 G C 0.193 175.049 174.900 -0.073 0.000 1.014 226 G CA 0.025 45.090 45.100 -0.057 0.000 0.619 226 G HN 0.401 nan 8.290 nan 0.000 0.525 227 N N 0.366 119.087 118.700 0.034 0.000 2.492 227 N HA 0.288 5.028 4.740 0.001 0.000 0.260 227 N C -0.345 175.199 175.510 0.056 0.000 1.215 227 N CA 0.254 53.310 53.050 0.011 0.000 0.923 227 N CB 0.446 38.902 38.487 -0.051 0.000 1.092 227 N HN 0.435 nan 8.380 nan 0.000 0.448 228 W N 1.441 122.750 121.300 0.015 0.000 2.351 228 W HA 0.288 4.948 4.660 0.001 0.000 0.311 228 W C -0.286 176.319 176.519 0.144 0.000 1.168 228 W CA -0.433 57.031 57.345 0.198 0.000 1.200 228 W CB 0.583 30.170 29.460 0.212 0.000 1.221 228 W HN 0.407 nan 8.180 nan 0.000 0.519 229 Y N 1.558 122.213 120.300 0.593 0.000 2.562 229 Y HA 0.484 5.034 4.550 0.001 0.000 0.343 229 Y C -0.757 175.003 175.900 -0.233 0.000 1.025 229 Y CA -1.296 56.855 58.100 0.086 0.000 1.082 229 Y CB 1.627 39.941 38.460 -0.243 0.000 1.264 229 Y HN 0.395 nan 8.280 nan 0.000 0.478 230 W N 2.773 123.443 121.300 -1.049 0.000 3.032 230 W HA 0.708 5.369 4.660 0.001 0.000 0.335 230 W C -2.415 173.184 176.519 -1.534 0.000 1.154 230 W CA -1.396 55.153 57.345 -1.327 0.000 1.204 230 W CB 1.373 29.885 29.460 -1.580 0.000 1.416 230 W HN 0.261 nan 8.180 nan 0.000 0.521 231 F N 4.010 123.189 119.950 -1.286 0.000 2.539 231 F HA 0.267 4.795 4.527 0.001 0.000 0.318 231 F C 0.503 175.355 175.800 -1.580 0.000 1.135 231 F CA -1.102 56.265 58.000 -1.056 0.000 0.915 231 F CB 0.994 39.583 39.000 -0.686 0.000 1.176 231 F HN 0.344 nan 8.300 nan 0.000 0.440 232 D N 0.514 120.309 120.400 -1.008 0.000 2.169 232 D HA -0.023 4.618 4.640 0.001 0.000 0.253 232 D C 0.755 176.781 176.300 -0.455 0.000 1.257 232 D CA -0.150 53.371 54.000 -0.798 0.000 0.976 232 D CB 0.458 41.154 40.800 -0.174 0.000 1.195 232 D HN 0.370 nan 8.370 nan 0.000 0.534 233 N N -1.232 117.342 118.700 -0.210 0.000 2.381 233 N HA -0.114 4.627 4.740 0.001 0.000 0.182 233 N C 0.806 176.255 175.510 -0.100 0.000 1.025 233 N CA 1.041 54.014 53.050 -0.129 0.000 0.888 233 N CB -0.212 38.245 38.487 -0.050 0.000 0.965 233 N HN 0.536 nan 8.380 nan 0.000 0.438 234 S N -0.753 114.892 115.700 -0.091 0.000 2.552 234 S HA 0.343 4.814 4.470 0.001 0.000 0.246 234 S C 1.268 175.859 174.600 -0.016 0.000 1.019 234 S CA 0.085 58.264 58.200 -0.035 0.000 1.045 234 S CB 0.010 63.209 63.200 -0.002 0.000 0.784 234 S HN 0.331 nan 8.310 nan 0.000 0.453 235 G N 0.722 109.463 108.800 -0.097 0.000 2.230 235 G HA2 -0.368 3.593 3.960 0.001 0.000 0.270 235 G HA3 -0.368 3.593 3.960 0.001 0.000 0.270 235 G C 0.027 174.842 174.900 -0.141 0.000 0.987 235 G CA 0.816 45.856 45.100 -0.100 0.000 0.664 235 G HN 0.673 nan 8.290 nan 0.000 0.539 236 E N -0.120 119.954 120.200 -0.211 0.000 2.417 236 E HA 0.370 4.721 4.350 0.001 0.000 0.261 236 E C 1.060 177.475 176.600 -0.309 0.000 1.000 236 E CA -0.177 55.988 56.400 -0.392 0.000 0.919 236 E CB 0.269 29.829 29.700 -0.235 0.000 0.955 236 E HN 0.395 nan 8.360 nan 0.000 0.455 237 M N 4.107 123.519 119.600 -0.313 0.000 2.251 237 M HA 0.204 4.685 4.480 0.001 0.000 0.346 237 M C -0.340 175.700 176.300 -0.435 0.000 1.499 237 M CA -0.304 54.782 55.300 -0.357 0.000 1.128 237 M CB 0.270 32.739 32.600 -0.219 0.000 1.809 237 M HN 0.603 nan 8.290 nan 0.000 0.464 238 A N 4.499 126.941 122.820 -0.630 0.000 2.555 238 A HA 0.371 4.692 4.320 0.001 0.000 0.233 238 A C -0.135 177.078 177.584 -0.618 0.000 1.060 238 A CA 0.308 51.962 52.037 -0.638 0.000 0.759 238 A CB 0.097 18.505 19.000 -0.986 0.000 0.995 238 A HN 0.850 nan 8.150 nan 0.000 0.506 239 T N 0.484 114.828 114.554 -0.350 0.000 3.105 239 T HA 0.629 4.980 4.350 0.001 0.000 0.321 239 T C 0.382 174.998 174.700 -0.139 0.000 1.135 239 T CA 0.572 62.544 62.100 -0.213 0.000 1.053 239 T CB 1.278 70.071 68.868 -0.126 0.000 1.133 239 T HN 2.526 nan 8.240 nan 0.000 0.463 240 G N 2.225 110.842 108.800 -0.304 0.000 2.496 240 G HA2 -0.177 3.784 3.960 0.001 0.000 0.243 240 G HA3 -0.177 3.784 3.960 0.001 0.000 0.243 240 G C -1.074 173.685 174.900 -0.236 0.000 1.176 240 G CA -0.257 44.647 45.100 -0.326 0.000 0.940 240 G HN 0.719 nan 8.290 nan 0.000 0.573 241 W N 1.645 123.076 121.300 0.219 0.000 2.381 241 W HA 0.765 5.425 4.660 0.001 0.000 0.329 241 W C 0.433 177.096 176.519 0.240 0.000 1.157 241 W CA -0.324 57.208 57.345 0.312 0.000 1.240 241 W CB 1.471 31.090 29.460 0.264 0.000 1.199 241 W HN 0.357 nan 8.180 nan 0.000 0.579 242 K N 2.104 122.781 120.400 0.460 0.000 2.523 242 K HA 0.220 4.541 4.320 0.001 0.000 0.257 242 K C -1.446 174.935 176.600 -0.365 0.000 0.932 242 K CA -1.219 55.067 56.287 -0.002 0.000 0.812 242 K CB 2.302 34.755 32.500 -0.079 0.000 1.326 242 K HN 0.422 nan 8.250 nan 0.000 0.433 243 K N 3.855 123.754 120.400 -0.836 0.000 2.354 243 K HA 0.403 4.724 4.320 0.001 0.000 0.257 243 K C -0.743 175.494 176.600 -0.604 0.000 1.062 243 K CA -0.337 55.296 56.287 -1.090 0.000 0.971 243 K CB 0.200 31.778 32.500 -1.537 0.000 1.305 243 K HN 0.519 nan 8.250 nan 0.000 0.449 244 I N 3.434 123.746 120.570 -0.430 0.000 2.330 244 I HA 0.251 4.422 4.170 0.001 0.000 0.289 244 I C 0.537 176.570 176.117 -0.141 0.000 1.001 244 I CA -0.495 60.523 61.300 -0.470 0.000 1.193 244 I CB 1.639 39.053 38.000 -0.977 0.000 1.345 244 I HN 0.834 nan 8.210 nan 0.000 0.461 245 A N 4.730 127.484 122.820 -0.109 0.000 2.872 245 A HA -0.265 4.056 4.320 0.001 0.000 0.273 245 A C 0.800 178.367 177.584 -0.027 0.000 1.442 245 A CA 1.143 53.166 52.037 -0.023 0.000 0.801 245 A CB -1.806 17.213 19.000 0.033 0.000 1.031 245 A HN 1.047 nan 8.150 nan 0.000 0.582 246 D N -2.835 117.515 120.400 -0.084 0.000 3.091 246 D HA -0.142 4.498 4.640 0.001 0.000 0.216 246 D C -0.021 176.237 176.300 -0.069 0.000 1.129 246 D CA 2.213 56.164 54.000 -0.080 0.000 0.913 246 D CB -1.011 39.773 40.800 -0.027 0.000 1.101 246 D HN 0.962 nan 8.370 nan 0.000 0.426 247 K N -0.583 119.763 120.400 -0.091 0.000 2.443 247 K HA 0.596 4.917 4.320 0.001 0.000 0.251 247 K C -0.786 175.692 176.600 -0.204 0.000 0.972 247 K CA -0.809 55.422 56.287 -0.093 0.000 0.833 247 K CB 1.302 33.748 32.500 -0.090 0.000 1.317 247 K HN -0.054 nan 8.250 nan 0.000 0.441 248 W N 0.974 122.116 121.300 -0.264 0.000 2.551 248 W HA 0.429 5.090 4.660 0.001 0.000 0.330 248 W C -0.630 175.690 176.519 -0.331 0.000 1.063 248 W CA -0.062 57.216 57.345 -0.111 0.000 1.222 248 W CB 0.885 30.294 29.460 -0.086 0.000 1.349 248 W HN 0.412 nan 8.180 nan 0.000 0.536 249 Y N 1.047 121.494 120.300 0.245 0.000 2.609 249 Y HA 0.475 5.026 4.550 0.001 0.000 0.342 249 Y C -1.229 174.591 175.900 -0.134 0.000 1.058 249 Y CA -2.020 56.063 58.100 -0.029 0.000 1.055 249 Y CB 1.577 39.945 38.460 -0.154 0.000 1.292 249 Y HN 0.336 nan 8.280 nan 0.000 0.476 250 Y N 1.536 121.502 120.300 -0.556 0.000 2.421 250 Y HA 0.721 5.271 4.550 0.001 0.000 0.339 250 Y C -2.155 173.302 175.900 -0.739 0.000 0.996 250 Y CA -1.683 55.934 58.100 -0.806 0.000 1.046 250 Y CB 1.012 38.635 38.460 -1.395 0.000 1.226 250 Y HN 0.450 nan 8.280 nan 0.000 0.445 251 F N 4.040 123.401 119.950 -0.981 0.000 2.538 251 F HA 0.423 4.951 4.527 0.001 0.000 0.325 251 F C 0.118 175.358 175.800 -0.934 0.000 1.066 251 F CA -1.142 56.444 58.000 -0.690 0.000 0.946 251 F CB 1.038 39.765 39.000 -0.454 0.000 1.199 251 F HN 0.621 nan 8.300 nan 0.000 0.473 252 N N -0.051 118.472 118.700 -0.295 0.000 2.294 252 N HA 0.034 4.775 4.740 0.001 0.000 0.248 252 N C -0.088 175.342 175.510 -0.132 0.000 1.300 252 N CA -0.445 52.504 53.050 -0.169 0.000 0.925 252 N CB 0.048 38.521 38.487 -0.022 0.000 1.188 252 N HN 0.649 nan 8.380 nan 0.000 0.512 253 E N -1.004 119.174 120.200 -0.036 0.000 2.428 253 E HA -0.044 4.306 4.350 0.001 0.000 0.199 253 E C -0.361 176.238 176.600 -0.001 0.000 1.172 253 E CA 0.443 56.840 56.400 -0.004 0.000 0.941 253 E CB -0.233 29.495 29.700 0.045 0.000 1.001 253 E HN 0.480 nan 8.360 nan 0.000 0.501 254 E N -0.861 119.322 120.200 -0.030 0.000 3.067 254 E HA 0.115 4.466 4.350 0.001 0.000 0.188 254 E C 0.827 177.420 176.600 -0.013 0.000 0.964 254 E CA 0.191 56.565 56.400 -0.044 0.000 1.286 254 E CB 1.003 30.690 29.700 -0.021 0.000 1.051 254 E HN 0.293 nan 8.360 nan 0.000 0.465 255 G N 1.747 110.516 108.800 -0.051 0.000 2.220 255 G HA2 -0.374 3.587 3.960 0.001 0.000 0.269 255 G HA3 -0.374 3.587 3.960 0.001 0.000 0.269 255 G C 0.618 175.454 174.900 -0.107 0.000 0.977 255 G CA 0.363 45.424 45.100 -0.064 0.000 0.634 255 G HN 0.515 nan 8.290 nan 0.000 0.539 256 A N 0.739 123.456 122.820 -0.171 0.000 2.409 256 A HA 0.668 4.989 4.320 0.001 0.000 0.267 256 A C 0.680 178.180 177.584 -0.140 0.000 1.127 256 A CA 0.453 52.259 52.037 -0.385 0.000 0.795 256 A CB 0.323 19.190 19.000 -0.222 0.000 1.061 256 A HN 1.103 nan 8.150 nan 0.000 0.502 257 M N 3.571 123.084 119.600 -0.145 0.000 2.217 257 M HA 0.170 4.651 4.480 0.001 0.000 0.352 257 M C -0.288 175.880 176.300 -0.220 0.000 1.376 257 M CA 0.642 55.699 55.300 -0.405 0.000 1.107 257 M CB 0.081 32.519 32.600 -0.270 0.000 1.723 257 M HN 0.666 nan 8.290 nan 0.000 0.461 258 K N 2.726 122.993 120.400 -0.223 0.000 2.185 258 K HA 0.660 4.981 4.320 0.001 0.000 0.240 258 K C -0.380 176.141 176.600 -0.132 0.000 0.983 258 K CA -0.604 55.626 56.287 -0.094 0.000 0.873 258 K CB 2.000 34.510 32.500 0.017 0.000 1.118 258 K HN 0.810 nan 8.250 nan 0.000 0.441 259 T N -2.404 112.080 114.554 -0.117 0.000 2.865 259 T HA 0.784 5.135 4.350 0.001 0.000 0.294 259 T C 0.201 174.770 174.700 -0.218 0.000 1.119 259 T CA -0.176 61.798 62.100 -0.210 0.000 1.007 259 T CB 1.869 70.630 68.868 -0.179 0.000 1.225 259 T HN 0.871 nan 8.240 nan 0.000 0.515 260 G N -0.190 108.320 108.800 -0.484 0.000 2.526 260 G HA2 -0.015 3.945 3.960 0.001 0.000 0.250 260 G HA3 -0.015 3.945 3.960 0.001 0.000 0.250 260 G C -1.106 173.594 174.900 -0.332 0.000 1.289 260 G CA -0.582 44.297 45.100 -0.368 0.000 0.947 260 G HN 0.943 nan 8.290 nan 0.000 0.517 261 W N -0.840 120.567 121.300 0.177 0.000 2.158 261 W HA 0.538 5.199 4.660 0.002 0.000 0.339 261 W C 0.663 177.379 176.519 0.330 0.000 1.294 261 W CA 0.695 58.218 57.345 0.297 0.000 1.231 261 W CB 1.134 30.691 29.460 0.161 0.000 1.143 261 W HN 0.696 nan 8.180 nan 0.000 0.571 262 V N 3.205 123.530 119.914 0.685 0.000 3.000 262 V HA 0.355 4.475 4.120 0.001 0.000 0.300 262 V C -1.055 175.150 176.094 0.185 0.000 1.251 262 V CA -1.455 61.025 62.300 0.300 0.000 0.972 262 V CB 1.906 33.677 31.823 -0.087 0.000 1.065 262 V HN 0.522 nan 8.190 nan 0.000 0.431 263 K N 4.077 124.297 120.400 -0.300 0.000 2.138 263 K HA 0.590 4.911 4.320 0.001 0.000 0.263 263 K C -2.029 174.552 176.600 -0.031 0.000 0.965 263 K CA -0.675 55.287 56.287 -0.541 0.000 0.868 263 K CB 1.592 33.367 32.500 -1.209 0.000 1.083 263 K HN 0.715 nan 8.250 nan 0.000 0.443 264 Y N 4.351 124.598 120.300 -0.087 0.000 2.317 264 Y HA 0.199 4.749 4.550 0.002 0.000 0.325 264 Y C -1.335 174.507 175.900 -0.096 0.000 1.066 264 Y CA -0.869 57.219 58.100 -0.020 0.000 1.203 264 Y CB 0.785 39.157 38.460 -0.147 0.000 1.127 264 Y HN 0.576 nan 8.280 nan 0.000 0.451 265 K N 5.425 125.455 120.400 -0.616 0.000 5.760 265 K HA -0.240 4.080 4.320 0.001 0.000 0.466 265 K C 0.235 176.644 176.600 -0.318 0.000 1.122 265 K CA 1.446 57.420 56.287 -0.521 0.000 1.299 265 K CB -1.126 30.936 32.500 -0.731 0.000 1.874 265 K HN 1.117 nan 8.250 nan 0.000 0.355 266 D N -1.738 118.505 120.400 -0.261 0.000 2.964 266 D HA -0.224 4.417 4.640 0.001 0.000 0.226 266 D C -0.620 175.556 176.300 -0.206 0.000 1.187 266 D CA 2.243 56.119 54.000 -0.207 0.000 0.787 266 D CB -0.966 39.755 40.800 -0.131 0.000 1.085 266 D HN 0.510 nan 8.370 nan 0.000 0.413 267 T N -0.342 114.056 114.554 -0.260 0.000 2.848 267 T HA 0.460 4.811 4.350 0.001 0.000 0.285 267 T C -0.664 173.826 174.700 -0.349 0.000 0.995 267 T CA -0.663 61.283 62.100 -0.256 0.000 0.970 267 T CB 0.681 69.410 68.868 -0.232 0.000 0.976 267 T HN 0.200 nan 8.240 nan 0.000 0.441 268 W N 2.626 123.776 121.300 -0.250 0.000 2.365 268 W HA 0.602 5.263 4.660 0.001 0.000 0.316 268 W C -0.567 175.816 176.519 -0.226 0.000 1.164 268 W CA -0.449 56.846 57.345 -0.083 0.000 1.204 268 W CB 0.713 30.173 29.460 -0.000 0.000 1.213 268 W HN 0.603 nan 8.180 nan 0.000 0.539 269 Y N 1.656 122.284 120.300 0.547 0.000 2.545 269 Y HA 0.355 4.906 4.550 0.001 0.000 0.348 269 Y C -1.018 174.993 175.900 0.185 0.000 1.002 269 Y CA -1.469 56.805 58.100 0.290 0.000 1.039 269 Y CB 1.734 40.285 38.460 0.153 0.000 1.271 269 Y HN 0.259 nan 8.280 nan 0.000 0.467 270 Y N 3.250 123.467 120.300 -0.139 0.000 2.328 270 Y HA 0.606 5.157 4.550 0.001 0.000 0.336 270 Y C -1.463 174.271 175.900 -0.275 0.000 0.960 270 Y CA -1.246 56.506 58.100 -0.581 0.000 1.134 270 Y CB 0.855 38.614 38.460 -1.168 0.000 1.166 270 Y HN 0.485 nan 8.280 nan 0.000 0.464 271 L N 6.157 126.806 121.223 -0.957 0.000 2.265 271 L HA 0.246 4.587 4.340 0.001 0.000 0.289 271 L C 0.069 176.432 176.870 -0.844 0.000 1.033 271 L CA -0.837 53.605 54.840 -0.663 0.000 0.814 271 L CB 0.873 42.684 42.059 -0.414 0.000 1.203 271 L HN 0.646 nan 8.230 nan 0.000 0.423 272 D N 2.739 122.863 120.400 -0.459 0.000 2.658 272 D HA -0.086 4.555 4.640 0.001 0.000 0.230 272 D C 0.906 177.081 176.300 -0.209 0.000 1.118 272 D CA 0.326 54.189 54.000 -0.228 0.000 0.848 272 D CB 1.464 42.184 40.800 -0.133 0.000 1.160 272 D HN 0.715 nan 8.370 nan 0.000 0.497 273 A N 4.554 127.316 122.820 -0.097 0.000 2.172 273 A HA -0.131 4.189 4.320 0.001 0.000 0.216 273 A C 1.815 179.389 177.584 -0.016 0.000 1.154 273 A CA 1.070 53.078 52.037 -0.049 0.000 0.701 273 A CB 0.104 19.126 19.000 0.036 0.000 0.789 273 A HN 0.651 nan 8.150 nan 0.000 0.465 274 K N -1.346 119.041 120.400 -0.022 0.000 2.344 274 K HA 0.121 4.442 4.320 0.001 0.000 0.200 274 K C 1.337 177.910 176.600 -0.046 0.000 1.132 274 K CA 0.711 56.998 56.287 -0.000 0.000 0.935 274 K CB 0.268 32.774 32.500 0.010 0.000 1.089 274 K HN 0.410 nan 8.250 nan 0.000 0.496 275 E N 0.020 120.154 120.200 -0.110 0.000 2.415 275 E HA 0.070 4.421 4.350 0.001 0.000 0.197 275 E C 0.828 177.289 176.600 -0.232 0.000 1.007 275 E CA 0.438 56.717 56.400 -0.201 0.000 0.890 275 E CB 0.723 30.319 29.700 -0.173 0.000 0.891 275 E HN 0.450 nan 8.360 nan 0.000 0.496 276 G N 1.541 110.227 108.800 -0.190 0.000 2.245 276 G HA2 -0.380 3.581 3.960 0.001 0.000 0.264 276 G HA3 -0.380 3.581 3.960 0.001 0.000 0.264 276 G C 0.520 175.243 174.900 -0.294 0.000 0.985 276 G CA 0.250 45.242 45.100 -0.181 0.000 0.625 276 G HN 0.504 nan 8.290 nan 0.000 0.536 277 A N 0.585 123.150 122.820 -0.425 0.000 2.386 277 A HA 0.668 4.989 4.320 0.001 0.000 0.248 277 A C 0.793 178.143 177.584 -0.391 0.000 1.082 277 A CA 0.640 52.258 52.037 -0.699 0.000 0.789 277 A CB 0.319 18.966 19.000 -0.588 0.000 1.025 277 A HN 1.256 nan 8.150 nan 0.000 0.490 278 M N 3.050 122.458 119.600 -0.319 0.000 2.246 278 M HA 0.250 4.731 4.480 0.001 0.000 0.350 278 M C -0.860 175.385 176.300 -0.093 0.000 1.406 278 M CA 0.125 55.350 55.300 -0.124 0.000 1.089 278 M CB -0.022 32.565 32.600 -0.021 0.000 1.782 278 M HN 0.420 nan 8.290 nan 0.000 0.457 279 V N 5.371 125.255 119.914 -0.051 0.000 2.607 279 V HA 0.474 4.595 4.120 0.001 0.000 0.289 279 V C 0.069 176.146 176.094 -0.028 0.000 1.053 279 V CA -0.186 62.104 62.300 -0.016 0.000 0.996 279 V CB 1.498 33.361 31.823 0.068 0.000 0.995 279 V HN 1.009 nan 8.190 nan 0.000 0.476 280 S N 3.006 118.676 115.700 -0.049 0.000 2.546 280 S HA 0.457 4.928 4.470 0.001 0.000 0.274 280 S C -0.153 174.378 174.600 -0.115 0.000 1.121 280 S CA -0.461 57.687 58.200 -0.088 0.000 0.887 280 S CB 1.128 64.300 63.200 -0.046 0.000 1.094 280 S HN 1.014 nan 8.310 nan 0.000 0.474 281 N N 0.442 119.006 118.700 -0.226 0.000 2.696 281 N HA -0.212 4.528 4.740 0.001 0.000 0.256 281 N C -0.357 175.099 175.510 -0.090 0.000 1.031 281 N CA 0.503 53.458 53.050 -0.158 0.000 0.730 281 N CB -1.233 37.272 38.487 0.029 0.000 0.894 281 N HN 1.233 nan 8.380 nan 0.000 0.544 282 A N 1.050 123.709 122.820 -0.269 0.000 2.572 282 A HA 0.682 5.003 4.320 0.001 0.000 0.295 282 A C -1.177 176.353 177.584 -0.089 0.000 1.072 282 A CA -0.527 51.480 52.037 -0.050 0.000 0.691 282 A CB 0.901 19.905 19.000 0.007 0.000 1.291 282 A HN 0.237 nan 8.150 nan 0.000 0.404 283 F N 1.406 121.456 119.950 0.167 0.000 2.361 283 F HA 0.519 5.047 4.527 0.001 0.000 0.364 283 F C -0.060 175.930 175.800 0.315 0.000 1.120 283 F CA -0.279 57.879 58.000 0.263 0.000 1.102 283 F CB 1.276 40.350 39.000 0.123 0.000 1.183 283 F HN 0.288 nan 8.300 nan 0.000 0.476 284 I N 2.949 123.763 120.570 0.407 0.000 2.336 284 I HA 0.174 4.344 4.170 0.001 0.000 0.292 284 I C 0.115 176.449 176.117 0.361 0.000 0.991 284 I CA -0.616 60.804 61.300 0.200 0.000 1.227 284 I CB 1.453 39.229 38.000 -0.373 0.000 1.366 284 I HN 0.524 nan 8.210 nan 0.000 0.466 285 Q N 4.772 124.674 119.800 0.170 0.000 2.332 285 Q HA 0.285 4.626 4.340 0.001 0.000 0.263 285 Q C 0.049 175.968 176.000 -0.133 0.000 0.979 285 Q CA -0.416 55.203 55.803 -0.306 0.000 0.885 285 Q CB 0.776 29.076 28.738 -0.731 0.000 1.218 285 Q HN 0.795 nan 8.270 nan 0.000 0.405 286 S N 2.656 118.232 115.700 -0.207 0.000 2.573 286 S HA 0.148 4.619 4.470 0.001 0.000 0.277 286 S C 0.988 175.550 174.600 -0.065 0.000 1.346 286 S CA -0.108 58.072 58.200 -0.034 0.000 1.034 286 S CB 1.216 64.323 63.200 -0.156 0.000 0.879 286 S HN 0.783 nan 8.310 nan 0.000 0.528 287 A N 1.444 124.272 122.820 0.012 0.000 2.019 287 A HA -0.074 4.247 4.320 0.001 0.000 0.219 287 A C 1.636 179.192 177.584 -0.046 0.000 1.164 287 A CA 1.441 53.477 52.037 -0.002 0.000 0.644 287 A CB -0.824 18.195 19.000 0.031 0.000 0.805 287 A HN 0.978 nan 8.150 nan 0.000 0.449 288 D N -1.985 118.373 120.400 -0.069 0.000 2.325 288 D HA 0.261 4.902 4.640 0.001 0.000 0.225 288 D C 1.195 177.426 176.300 -0.115 0.000 1.096 288 D CA 0.725 54.678 54.000 -0.078 0.000 0.844 288 D CB -0.698 40.060 40.800 -0.068 0.000 0.925 288 D HN 0.596 nan 8.370 nan 0.000 0.513 289 G N 0.727 109.427 108.800 -0.166 0.000 2.284 289 G HA2 -0.454 3.507 3.960 0.001 0.000 0.268 289 G HA3 -0.454 3.507 3.960 0.001 0.000 0.268 289 G C 1.326 176.077 174.900 -0.250 0.000 0.980 289 G CA 1.562 46.527 45.100 -0.225 0.000 0.631 289 G HN 0.616 nan 8.290 nan 0.000 0.548 290 T N -2.207 112.226 114.554 -0.202 0.000 2.881 290 T HA 0.418 4.769 4.350 0.001 0.000 0.270 290 T C 1.487 176.059 174.700 -0.213 0.000 1.068 290 T CA 1.789 63.786 62.100 -0.170 0.000 1.131 290 T CB 0.210 69.001 68.868 -0.127 0.000 0.871 290 T HN 1.886 nan 8.240 nan 0.000 0.479 291 G N -0.893 107.698 108.800 -0.348 0.000 2.650 291 G HA2 0.508 4.469 3.960 0.001 0.000 0.310 291 G HA3 0.508 4.469 3.960 0.001 0.000 0.310 291 G C -2.120 172.398 174.900 -0.637 0.000 1.270 291 G CA -1.289 43.589 45.100 -0.369 0.000 0.810 291 G HN 0.301 nan 8.290 nan 0.000 0.493 292 W N -1.252 119.950 121.300 -0.164 0.000 2.882 292 W HA 0.750 5.411 4.660 0.001 0.000 0.345 292 W C -1.473 174.959 176.519 -0.145 0.000 1.125 292 W CA -0.957 56.358 57.345 -0.050 0.000 1.167 292 W CB 1.374 30.942 29.460 0.179 0.000 1.431 292 W HN 0.424 nan 8.180 nan 0.000 0.543 293 Y N 1.290 121.878 120.300 0.479 0.000 2.350 293 Y HA 0.322 4.872 4.550 0.001 0.000 0.338 293 Y C -0.697 175.412 175.900 0.349 0.000 0.961 293 Y CA -1.285 57.028 58.100 0.354 0.000 1.100 293 Y CB 1.444 40.087 38.460 0.305 0.000 1.179 293 Y HN 0.340 nan 8.280 nan 0.000 0.454 294 Y N 4.547 124.988 120.300 0.234 0.000 2.326 294 Y HA 0.589 5.140 4.550 0.001 0.000 0.337 294 Y C -1.198 174.685 175.900 -0.027 0.000 1.023 294 Y CA -1.098 56.907 58.100 -0.158 0.000 1.143 294 Y CB 0.614 38.841 38.460 -0.388 0.000 1.183 294 Y HN 0.506 nan 8.280 nan 0.000 0.485 295 L N 7.127 127.850 121.223 -0.834 0.000 2.295 295 L HA 0.431 4.772 4.340 0.001 0.000 0.285 295 L C 0.066 176.333 176.870 -1.005 0.000 1.035 295 L CA -0.941 53.545 54.840 -0.590 0.000 0.806 295 L CB 1.128 43.013 42.059 -0.289 0.000 1.214 295 L HN 0.583 nan 8.230 nan 0.000 0.426 296 K N 2.971 123.078 120.400 -0.488 0.000 2.180 296 K HA 0.145 4.466 4.320 0.001 0.000 0.251 296 K C -1.634 174.864 176.600 -0.169 0.000 1.014 296 K CA -1.475 54.662 56.287 -0.250 0.000 0.913 296 K CB 0.635 33.104 32.500 -0.051 0.000 1.008 296 K HN 0.229 nan 8.250 nan 0.000 0.490 297 P HA -0.213 nan 4.420 nan 0.000 0.216 297 P C 0.441 177.726 177.300 -0.024 0.000 1.150 297 P CA 1.515 64.601 63.100 -0.023 0.000 0.843 297 P CB 0.043 31.755 31.700 0.019 0.000 0.787 298 D N -1.713 118.675 120.400 -0.021 0.000 2.352 298 D HA 0.027 4.668 4.640 0.001 0.000 0.232 298 D C 1.425 177.724 176.300 -0.001 0.000 1.055 298 D CA 0.719 54.709 54.000 -0.016 0.000 0.891 298 D CB -1.156 39.635 40.800 -0.015 0.000 0.897 298 D HN 0.252 nan 8.370 nan 0.000 0.529 299 G N 0.146 108.941 108.800 -0.008 0.000 2.205 299 G HA2 -0.301 3.660 3.960 0.001 0.000 0.261 299 G HA3 -0.301 3.660 3.960 0.001 0.000 0.261 299 G C 0.534 175.505 174.900 0.119 0.000 0.980 299 G CA 0.744 45.882 45.100 0.064 0.000 0.632 299 G HN 0.842 nan 8.290 nan 0.000 0.533 300 T N -0.703 113.835 114.554 -0.028 0.000 2.910 300 T HA 0.638 4.989 4.350 0.001 0.000 0.293 300 T C 0.549 175.137 174.700 -0.187 0.000 1.015 300 T CA -0.194 61.721 62.100 -0.309 0.000 1.094 300 T CB 2.237 70.959 68.868 -0.244 0.000 0.968 300 T HN 1.269 nan 8.240 nan 0.000 0.521 301 L N 2.354 123.486 121.223 -0.152 0.000 2.483 301 L HA 0.501 4.842 4.340 0.001 0.000 0.276 301 L C 0.300 177.182 176.870 0.020 0.000 1.213 301 L CA 0.035 54.895 54.840 0.034 0.000 0.843 301 L CB -0.180 41.972 42.059 0.155 0.000 1.107 301 L HN 0.931 nan 8.230 nan 0.000 0.487 302 A N 3.153 126.022 122.820 0.082 0.000 2.582 302 A HA 0.397 4.718 4.320 0.001 0.000 0.336 302 A C 0.408 178.057 177.584 0.109 0.000 1.445 302 A CA -0.156 51.939 52.037 0.097 0.000 0.997 302 A CB -0.425 18.689 19.000 0.190 0.000 1.148 302 A HN 0.862 nan 8.150 nan 0.000 0.514 303 D N 1.448 121.890 120.400 0.071 0.000 2.347 303 D HA -0.059 4.582 4.640 0.001 0.000 0.215 303 D C 0.504 176.837 176.300 0.055 0.000 0.976 303 D CA 0.715 54.758 54.000 0.073 0.000 0.884 303 D CB 0.273 41.104 40.800 0.051 0.000 0.915 303 D HN 0.283 nan 8.370 nan 0.000 0.526 304 R N 1.057 121.574 120.500 0.027 0.000 2.782 304 R HA 0.285 4.626 4.340 0.001 0.000 0.293 304 R C -2.537 173.727 176.300 -0.059 0.000 1.333 304 R CA -1.370 54.729 56.100 -0.002 0.000 1.479 304 R CB 0.276 30.571 30.300 -0.008 0.000 1.306 304 R HN 0.278 nan 8.270 nan 0.000 0.654 305 P HA 0.114 nan 4.420 nan 0.000 0.269 305 P C -0.623 176.344 177.300 -0.555 0.000 1.209 305 P CA 0.023 62.924 63.100 -0.332 0.000 0.776 305 P CB 1.152 32.647 31.700 -0.342 0.000 0.876 306 E N 1.451 121.256 120.200 -0.658 0.000 2.210 306 E HA 0.507 4.857 4.350 0.001 0.000 0.266 306 E C -0.957 175.239 176.600 -0.674 0.000 0.883 306 E CA -0.444 55.652 56.400 -0.506 0.000 0.761 306 E CB 1.186 30.750 29.700 -0.226 0.000 1.156 306 E HN 0.330 nan 8.360 nan 0.000 0.412 307 F N 0.614 120.541 119.950 -0.037 0.000 2.522 307 F HA 0.492 5.019 4.527 0.001 0.000 0.324 307 F C 0.363 176.141 175.800 -0.038 0.000 1.077 307 F CA -0.983 56.990 58.000 -0.046 0.000 0.944 307 F CB 2.070 41.046 39.000 -0.040 0.000 1.175 307 F HN 0.203 nan 8.300 nan 0.000 0.468 308 T N -0.622 114.019 114.554 0.146 0.000 2.840 308 T HA 0.706 5.057 4.350 0.001 0.000 0.287 308 T C -1.124 173.610 174.700 0.057 0.000 0.991 308 T CA -0.752 61.390 62.100 0.071 0.000 0.964 308 T CB 1.095 69.980 68.868 0.029 0.000 0.954 308 T HN 0.380 nan 8.240 nan 0.000 0.438 309 V N 3.932 123.865 119.914 0.033 0.000 2.347 309 V HA 0.364 4.485 4.120 0.001 0.000 0.280 309 V C 0.449 176.541 176.094 -0.003 0.000 1.021 309 V CA -0.709 61.593 62.300 0.003 0.000 0.847 309 V CB 0.954 32.767 31.823 -0.017 0.000 0.990 309 V HN 0.927 nan 8.190 nan 0.000 0.444 310 E N 5.541 125.737 120.200 -0.007 0.000 2.345 310 E HA 0.223 4.574 4.350 0.001 0.000 0.259 310 E C -1.574 175.018 176.600 -0.014 0.000 1.117 310 E CA -1.563 54.832 56.400 -0.008 0.000 0.913 310 E CB 0.736 30.432 29.700 -0.007 0.000 1.057 310 E HN 0.387 nan 8.360 nan 0.000 0.432 311 P HA -0.254 nan 4.420 nan 0.000 0.217 311 P C 0.747 178.036 177.300 -0.018 0.000 1.158 311 P CA 1.683 64.774 63.100 -0.014 0.000 0.887 311 P CB 0.026 31.719 31.700 -0.011 0.000 0.792 312 D N -2.047 118.342 120.400 -0.018 0.000 2.312 312 D HA -0.014 4.627 4.640 0.001 0.000 0.211 312 D C 1.456 177.738 176.300 -0.030 0.000 0.964 312 D CA 1.416 55.402 54.000 -0.022 0.000 0.877 312 D CB -0.921 39.868 40.800 -0.019 0.000 0.924 312 D HN 0.339 nan 8.370 nan 0.000 0.515 313 G N -0.438 108.343 108.800 -0.032 0.000 2.192 313 G HA2 -0.187 3.774 3.960 0.001 0.000 0.193 313 G HA3 -0.187 3.774 3.960 0.001 0.000 0.193 313 G C -0.113 174.758 174.900 -0.048 0.000 0.999 313 G CA -0.089 44.984 45.100 -0.045 0.000 0.659 313 G HN 0.444 nan 8.290 nan 0.000 0.503 314 L N 1.680 122.883 121.223 -0.034 0.000 2.485 314 L HA 0.612 4.953 4.340 0.001 0.000 0.275 314 L C 0.372 177.228 176.870 -0.023 0.000 1.207 314 L CA 0.144 54.967 54.840 -0.028 0.000 0.855 314 L CB 0.369 42.419 42.059 -0.015 0.000 1.114 314 L HN 0.201 nan 8.230 nan 0.000 0.485 315 I N 3.937 124.496 120.570 -0.020 0.000 2.436 315 I HA 0.319 4.490 4.170 0.001 0.000 0.289 315 I C -0.396 175.750 176.117 0.047 0.000 1.010 315 I CA -0.448 60.857 61.300 0.008 0.000 1.098 315 I CB 1.721 39.701 38.000 -0.033 0.000 1.266 315 I HN 0.550 nan 8.210 nan 0.000 0.434 316 T N 5.449 120.039 114.554 0.060 0.000 2.797 316 T HA 0.572 4.923 4.350 0.001 0.000 0.279 316 T C -0.174 174.529 174.700 0.006 0.000 0.991 316 T CA -0.546 61.571 62.100 0.028 0.000 0.979 316 T CB 1.990 70.863 68.868 0.009 0.000 0.943 316 T HN 0.177 nan 8.240 nan 0.000 0.444 317 V N 3.196 123.044 119.914 -0.110 0.000 2.667 317 V HA 0.588 4.709 4.120 0.001 0.000 0.308 317 V C 0.159 176.063 176.094 -0.317 0.000 1.048 317 V CA -0.908 61.183 62.300 -0.348 0.000 0.928 317 V CB 2.028 33.371 31.823 -0.800 0.000 1.004 317 V HN 0.738 nan 8.190 nan 0.000 0.444 318 K N 0.000 120.199 120.400 -0.334 0.000 2.780 318 K HA 0.000 4.321 4.320 0.001 0.000 0.191 318 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 318 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543