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 1whs_1_B DATA FIRST_RESID 264 DATA SEQUENCE SYDPCXXTER YSTAYYNRRD VQMALHANVT GAMNYTWATD TINTDAPRSM DATA SEQUENCE LPIYRELIAA GXXXLRIWVF SGDTDAVVPL TATRYSIGAL XXXXXXXXGL DATA SEQUENCE PTTTSWYPWY DQEVGGWSQV YKGLTLVSVR GAGHEVPLHR PRQALVLFQY DATA SEQUENCE FLQGKPMPGQ 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.669 174.600 0.115 0.000 1.055 264 S CA 0.000 58.251 58.200 0.085 0.000 1.107 264 S CB 0.000 63.248 63.200 0.081 0.000 0.593 265 Y N 3.775 124.101 120.300 0.044 0.000 2.397 265 Y HA 0.587 5.137 4.550 0.000 0.000 0.335 265 Y C -0.629 175.298 175.900 0.045 0.000 1.213 265 Y CA 0.330 58.455 58.100 0.043 0.000 1.391 265 Y CB 0.927 39.429 38.460 0.070 0.000 1.293 265 Y HN 0.288 nan 8.280 nan 0.000 0.557 266 D N 7.434 127.277 120.400 -0.928 0.000 2.476 266 D HA 0.282 4.922 4.640 0.000 0.000 0.251 266 D C -2.244 173.503 176.300 -0.922 0.000 1.291 266 D CA -2.248 51.323 54.000 -0.716 0.000 0.939 266 D CB 1.794 42.465 40.800 -0.215 0.000 1.221 266 D HN 0.369 nan 8.370 nan 0.000 0.567 267 P HA 0.018 nan 4.420 nan 0.000 0.230 267 P C 0.459 177.613 177.300 -0.244 0.000 1.158 267 P CA 0.143 63.026 63.100 -0.361 0.000 0.769 267 P CB 0.103 31.790 31.700 -0.022 0.000 0.807 272 E N 1.559 121.640 120.200 -0.198 0.000 2.204 272 E HA 0.042 4.392 4.350 0.000 0.000 0.194 272 E C 2.106 178.708 176.600 0.002 0.000 0.989 272 E CA 0.746 57.129 56.400 -0.028 0.000 0.824 272 E CB -0.097 29.606 29.700 0.006 0.000 0.756 272 E HN 0.218 nan 8.360 nan 0.000 0.477 273 R N 0.112 120.517 120.500 -0.159 0.000 2.081 273 R HA -0.127 4.213 4.340 0.000 0.000 0.235 273 R C 1.885 178.308 176.300 0.205 0.000 1.131 273 R CA 1.299 57.390 56.100 -0.015 0.000 0.960 273 R CB -0.734 29.517 30.300 -0.081 0.000 0.856 273 R HN 0.302 nan 8.270 nan 0.000 0.436 274 Y N 0.283 120.632 120.300 0.082 0.000 2.163 274 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 274 Y C 2.471 178.435 175.900 0.107 0.000 1.136 274 Y CA 0.655 58.794 58.100 0.066 0.000 1.147 274 Y CB -1.150 37.318 38.460 0.012 0.000 0.987 274 Y HN -0.039 nan 8.280 nan 0.000 0.509 275 S N -0.232 115.658 115.700 0.316 0.000 2.359 275 S HA -0.230 4.240 4.470 0.000 0.000 0.222 275 S C 2.107 176.970 174.600 0.437 0.000 1.038 275 S CA 2.123 60.538 58.200 0.359 0.000 1.051 275 S CB -1.013 62.480 63.200 0.487 0.000 0.944 275 S HN 0.517 nan 8.310 nan 0.000 0.433 276 T N 2.338 117.242 114.554 0.583 0.000 2.760 276 T HA -0.146 4.204 4.350 0.000 0.000 0.269 276 T C 2.015 176.939 174.700 0.373 0.000 1.047 276 T CA 1.326 63.825 62.100 0.666 0.000 1.139 276 T CB -0.569 68.566 68.868 0.446 0.000 0.855 276 T HN 0.500 nan 8.240 nan 0.000 0.471 277 A N 0.409 123.386 122.820 0.261 0.000 1.832 277 A HA -0.043 4.277 4.320 0.000 0.000 0.214 277 A C 2.038 179.656 177.584 0.057 0.000 1.200 277 A CA 1.443 53.574 52.037 0.157 0.000 0.610 277 A CB -1.257 17.833 19.000 0.149 0.000 0.842 277 A HN 0.519 nan 8.150 nan 0.000 0.444 278 Y N -0.663 119.559 120.300 -0.130 0.000 2.102 278 Y HA -0.334 4.216 4.550 0.000 0.000 0.280 278 Y C 2.204 177.774 175.900 -0.550 0.000 1.178 278 Y CA 2.433 60.321 58.100 -0.354 0.000 1.146 278 Y CB -0.437 37.742 38.460 -0.468 0.000 0.968 278 Y HN 0.429 nan 8.280 nan 0.000 0.504 279 Y N -0.431 119.717 120.300 -0.253 0.000 2.439 279 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 279 Y C 2.141 177.800 175.900 -0.402 0.000 1.130 279 Y CA 1.147 58.870 58.100 -0.628 0.000 1.254 279 Y CB -0.468 36.928 38.460 -1.774 0.000 1.000 279 Y HN 0.221 nan 8.280 nan 0.000 0.554 280 N N 0.326 118.985 118.700 -0.067 0.000 2.463 280 N HA -0.043 4.697 4.740 0.000 0.000 0.181 280 N C 0.240 175.705 175.510 -0.075 0.000 1.078 280 N CA 0.234 53.296 53.050 0.021 0.000 0.902 280 N CB 0.055 38.620 38.487 0.130 0.000 0.970 280 N HN 0.264 nan 8.380 nan 0.000 0.451 281 R N 1.134 121.518 120.500 -0.193 0.000 2.522 281 R HA 0.035 4.375 4.340 0.000 0.000 0.284 281 R C 1.231 177.416 176.300 -0.192 0.000 1.032 281 R CA 0.026 55.990 56.100 -0.228 0.000 1.049 281 R CB 0.792 30.847 30.300 -0.408 0.000 0.956 281 R HN -0.011 nan 8.270 nan 0.000 0.422 282 R N 1.457 121.875 120.500 -0.136 0.000 2.148 282 R HA -0.099 4.241 4.340 0.000 0.000 0.223 282 R C 1.488 177.714 176.300 -0.123 0.000 1.088 282 R CA 1.700 57.735 56.100 -0.107 0.000 0.985 282 R CB -0.814 29.443 30.300 -0.071 0.000 0.880 282 R HN 0.824 nan 8.270 nan 0.000 0.451 283 D N 0.796 121.104 120.400 -0.153 0.000 2.144 283 D HA -0.125 4.515 4.640 0.000 0.000 0.200 283 D C 1.958 178.143 176.300 -0.190 0.000 0.978 283 D CA 1.486 55.395 54.000 -0.152 0.000 0.833 283 D CB -0.853 39.860 40.800 -0.145 0.000 0.961 283 D HN 0.357 nan 8.370 nan 0.000 0.470 284 V N -0.278 119.459 119.914 -0.296 0.000 2.358 284 V HA -0.227 3.893 4.120 0.000 0.000 0.246 284 V C 2.215 178.195 176.094 -0.190 0.000 1.047 284 V CA 1.628 63.734 62.300 -0.324 0.000 1.035 284 V CB -0.819 30.616 31.823 -0.645 0.000 0.658 284 V HN 0.113 nan 8.190 nan 0.000 0.452 285 Q N -0.337 119.366 119.800 -0.162 0.000 2.135 285 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 285 Q C 2.320 178.275 176.000 -0.075 0.000 0.981 285 Q CA 2.224 57.974 55.803 -0.088 0.000 0.856 285 Q CB -0.357 28.341 28.738 -0.066 0.000 0.902 285 Q HN 0.639 nan 8.270 nan 0.000 0.425 286 M N 0.295 119.844 119.600 -0.085 0.000 2.067 286 M HA -0.140 4.340 4.480 0.000 0.000 0.260 286 M C 2.388 178.630 176.300 -0.097 0.000 1.069 286 M CA 1.537 56.802 55.300 -0.057 0.000 1.117 286 M CB -0.386 32.183 32.600 -0.050 0.000 1.334 286 M HN 0.250 nan 8.290 nan 0.000 0.407 287 A N -0.113 122.624 122.820 -0.138 0.000 2.076 287 A HA -0.115 4.205 4.320 0.000 0.000 0.220 287 A C 1.960 179.291 177.584 -0.422 0.000 1.160 287 A CA 1.267 53.185 52.037 -0.198 0.000 0.653 287 A CB -0.793 18.129 19.000 -0.129 0.000 0.801 287 A HN 0.507 nan 8.150 nan 0.000 0.455 288 L N -2.695 118.332 121.223 -0.327 0.000 2.529 288 L HA 0.086 4.426 4.340 0.000 0.000 0.223 288 L C 0.311 176.997 176.870 -0.306 0.000 1.113 288 L CA 0.553 55.203 54.840 -0.316 0.000 0.861 288 L CB -0.383 41.629 42.059 -0.078 0.000 1.012 288 L HN 0.752 nan 8.230 nan 0.000 0.461 289 H N -1.950 117.128 119.070 0.014 0.000 2.969 289 H HA -0.111 4.445 4.556 0.000 0.000 0.269 289 H C 0.275 175.614 175.328 0.018 0.000 1.230 289 H CA 0.097 56.153 56.048 0.013 0.000 1.123 289 H CB -1.666 28.107 29.762 0.017 0.000 1.289 289 H HN 0.432 nan 8.280 nan 0.000 0.364 290 A N 0.974 123.835 122.820 0.068 0.000 2.312 290 A HA 0.520 4.840 4.320 0.000 0.000 0.328 290 A C 0.885 178.491 177.584 0.036 0.000 1.158 290 A CA 0.061 52.133 52.037 0.058 0.000 0.821 290 A CB 0.579 19.605 19.000 0.044 0.000 1.170 290 A HN 0.605 nan 8.150 nan 0.000 0.490 291 N N -0.395 118.328 118.700 0.038 0.000 2.688 291 N HA -0.195 4.545 4.740 0.000 0.000 0.258 291 N C 0.657 176.172 175.510 0.007 0.000 1.016 291 N CA 1.180 54.235 53.050 0.009 0.000 0.747 291 N CB -1.418 37.056 38.487 -0.022 0.000 0.895 291 N HN 1.285 nan 8.380 nan 0.000 0.543 292 V N 0.425 120.355 119.914 0.026 0.000 2.252 292 V HA -0.319 3.801 4.120 0.000 0.000 0.249 292 V C 2.402 178.503 176.094 0.010 0.000 1.056 292 V CA 2.748 65.064 62.300 0.026 0.000 1.022 292 V CB -1.192 nan 31.823 nan 0.000 0.641 292 V HN 0.843 nan 8.190 nan 0.000 0.445 293 T N -2.993 111.565 114.554 0.006 0.000 3.148 293 T HA 0.380 4.730 4.350 0.000 0.000 0.253 293 T C 1.623 176.316 174.700 -0.011 0.000 1.134 293 T CA 1.076 63.176 62.100 -0.000 0.000 1.051 293 T CB -0.008 68.863 68.868 0.004 0.000 0.959 293 T HN 2.155 nan 8.240 nan 0.000 0.525 294 G N 0.849 109.636 108.800 -0.021 0.000 2.175 294 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 294 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 294 G C 1.178 176.048 174.900 -0.050 0.000 0.979 294 G CA 0.314 45.392 45.100 -0.037 0.000 0.663 294 G HN 1.063 nan 8.290 nan 0.000 0.533 295 A N 0.080 122.875 122.820 -0.041 0.000 1.902 295 A HA 0.284 4.604 4.320 0.000 0.000 0.217 295 A C 1.735 179.271 177.584 -0.080 0.000 1.181 295 A CA 1.536 53.553 52.037 -0.034 0.000 0.623 295 A CB -0.281 18.717 19.000 -0.004 0.000 0.818 295 A HN 0.771 nan 8.150 nan 0.000 0.443 296 M N 2.384 121.885 119.600 -0.164 0.000 2.720 296 M HA 0.003 4.483 4.480 0.000 0.000 0.328 296 M C -0.211 175.777 176.300 -0.520 0.000 1.682 296 M CA -0.088 54.932 55.300 -0.467 0.000 1.381 296 M CB -0.508 31.747 32.600 -0.575 0.000 1.868 296 M HN 0.492 nan 8.290 nan 0.000 0.459 297 N N 2.820 121.337 118.700 -0.304 0.000 2.466 297 N HA 0.117 4.857 4.740 0.000 0.000 0.251 297 N C -1.174 174.338 175.510 0.005 0.000 1.164 297 N CA -0.187 52.801 53.050 -0.103 0.000 0.888 297 N CB -0.481 38.017 38.487 0.018 0.000 1.177 297 N HN 0.597 nan 8.380 nan 0.000 0.498 298 Y N -4.082 116.245 120.300 0.045 0.000 2.544 298 Y HA 0.629 5.179 4.550 -0.000 0.000 0.342 298 Y C -0.183 175.761 175.900 0.074 0.000 1.062 298 Y CA -1.486 56.641 58.100 0.046 0.000 1.023 298 Y CB 0.407 38.885 38.460 0.030 0.000 1.308 298 Y HN -0.211 nan 8.280 nan 0.000 0.457 299 T N 2.511 117.222 114.554 0.261 0.000 2.918 299 T HA 0.018 4.368 4.350 0.000 0.000 0.302 299 T C -0.816 174.098 174.700 0.357 0.000 1.045 299 T CA -0.079 62.162 62.100 0.235 0.000 1.114 299 T CB 0.234 69.209 68.868 0.179 0.000 0.965 299 T HN 0.692 nan 8.240 nan 0.000 0.540 300 W N 3.227 124.618 121.300 0.152 0.000 2.251 300 W HA 0.477 5.137 4.660 -0.000 0.000 0.327 300 W C -0.247 176.353 176.519 0.136 0.000 1.361 300 W CA -0.409 57.035 57.345 0.166 0.000 1.234 300 W CB 0.035 29.582 29.460 0.146 0.000 1.212 300 W HN 0.672 nan 8.180 nan 0.000 0.557 301 A N 3.670 126.107 122.820 -0.639 0.000 2.423 301 A HA 0.454 4.774 4.320 0.000 0.000 0.304 301 A C 0.847 177.660 177.584 -1.286 0.000 1.104 301 A CA -0.038 51.595 52.037 -0.673 0.000 0.757 301 A CB 1.086 19.903 19.000 -0.305 0.000 1.313 301 A HN 0.833 nan 8.150 nan 0.000 0.423 302 T N -2.083 111.966 114.554 -0.842 0.000 3.007 302 T HA -0.030 4.320 4.350 0.000 0.000 0.270 302 T C 0.293 174.762 174.700 -0.386 0.000 1.107 302 T CA 1.975 63.701 62.100 -0.622 0.000 1.118 302 T CB -0.187 68.555 68.868 -0.210 0.000 0.889 302 T HN 0.604 nan 8.240 nan 0.000 0.506 303 D N -0.402 119.939 120.400 -0.098 0.000 2.123 303 D HA 0.071 4.711 4.640 0.000 0.000 0.323 303 D C 1.753 178.014 176.300 -0.066 0.000 1.075 303 D CA 0.417 54.373 54.000 -0.073 0.000 0.892 303 D CB -0.287 40.477 40.800 -0.061 0.000 1.716 303 D HN 0.302 nan 8.370 nan 0.000 0.531 304 T N 2.136 116.645 114.554 -0.076 0.000 2.674 304 T HA -0.043 4.307 4.350 0.000 0.000 0.265 304 T C 2.278 176.941 174.700 -0.061 0.000 1.039 304 T CA 0.840 62.900 62.100 -0.067 0.000 1.150 304 T CB -0.131 68.690 68.868 -0.078 0.000 0.864 304 T HN 0.070 nan 8.240 nan 0.000 0.427 305 I N 1.788 122.316 120.570 -0.070 0.000 2.208 305 I HA -0.214 3.956 4.170 0.000 0.000 0.245 305 I C 2.727 178.816 176.117 -0.047 0.000 1.097 305 I CA 1.052 62.318 61.300 -0.057 0.000 1.363 305 I CB -0.416 37.547 38.000 -0.063 0.000 1.051 305 I HN 0.348 nan 8.210 nan 0.000 0.413 306 N N 0.805 119.473 118.700 -0.053 0.000 2.137 306 N HA -0.179 4.561 4.740 0.000 0.000 0.190 306 N C 0.980 176.467 175.510 -0.037 0.000 1.017 306 N CA 1.903 54.926 53.050 -0.045 0.000 0.859 306 N CB -0.008 38.448 38.487 -0.051 0.000 1.002 306 N HN 0.364 nan 8.380 nan 0.000 0.428 307 T N 0.734 115.265 114.554 -0.038 0.000 3.389 307 T HA 0.072 4.422 4.350 0.000 0.000 0.238 307 T C -0.115 174.568 174.700 -0.029 0.000 1.178 307 T CA -0.905 61.176 62.100 -0.032 0.000 1.117 307 T CB -0.598 68.250 68.868 -0.033 0.000 1.177 307 T HN 0.169 nan 8.240 nan 0.000 0.653 308 D N 1.218 121.616 120.400 -0.003 0.000 2.667 308 D HA 0.109 4.749 4.640 0.000 0.000 0.226 308 D C 0.013 176.314 176.300 0.001 0.000 1.137 308 D CA -0.085 53.914 54.000 -0.000 0.000 0.855 308 D CB 0.384 41.185 40.800 0.001 0.000 1.194 308 D HN 0.634 nan 8.370 nan 0.000 0.492 309 A N 2.767 125.589 122.820 0.003 0.000 2.913 309 A HA 0.335 4.655 4.320 0.000 0.000 0.284 309 A C -2.439 175.150 177.584 0.008 0.000 1.273 309 A CA -1.179 50.861 52.037 0.006 0.000 0.899 309 A CB -0.079 18.922 19.000 0.003 0.000 1.444 309 A HN 0.534 nan 8.150 nan 0.000 0.586 310 P HA -0.009 nan 4.420 nan 0.000 0.269 310 P C 0.751 178.059 177.300 0.012 0.000 1.185 310 P CA -0.080 63.028 63.100 0.013 0.000 0.769 310 P CB 0.695 32.407 31.700 0.020 0.000 0.809 311 R N 0.101 120.606 120.500 0.007 0.000 2.093 311 R HA 0.038 4.378 4.340 0.000 0.000 0.224 311 R C 1.100 177.403 176.300 0.005 0.000 1.101 311 R CA 0.893 56.994 56.100 0.002 0.000 0.979 311 R CB -0.355 29.942 30.300 -0.005 0.000 0.877 311 R HN 0.620 nan 8.270 nan 0.000 0.441 312 S N -0.594 115.114 115.700 0.012 0.000 2.542 312 S HA 0.367 4.837 4.470 0.000 0.000 0.293 312 S C 0.617 175.246 174.600 0.049 0.000 1.089 312 S CA -0.697 57.513 58.200 0.017 0.000 0.961 312 S CB 1.352 64.551 63.200 -0.001 0.000 1.062 312 S HN -0.078 nan 8.310 nan 0.000 0.483 313 M N 3.839 123.485 119.600 0.077 0.000 2.414 313 M HA 0.232 4.712 4.480 0.000 0.000 0.251 313 M C 1.521 177.976 176.300 0.257 0.000 1.116 313 M CA 0.365 55.774 55.300 0.183 0.000 1.056 313 M CB -1.088 31.689 32.600 0.294 0.000 1.388 313 M HN 0.682 nan 8.290 nan 0.000 0.487 314 L N 0.818 122.091 121.223 0.082 0.000 2.051 314 L HA -0.230 4.110 4.340 0.000 0.000 0.214 314 L C -0.462 176.487 176.870 0.132 0.000 1.076 314 L CA 1.822 56.681 54.840 0.030 0.000 0.758 314 L CB -2.142 39.884 42.059 -0.056 0.000 0.890 314 L HN 0.183 nan 8.230 nan 0.000 0.433 315 P HA -0.120 nan 4.420 nan 0.000 0.217 315 P C 1.855 179.221 177.300 0.110 0.000 1.151 315 P CA 1.365 64.519 63.100 0.091 0.000 0.828 315 P CB 0.055 31.790 31.700 0.058 0.000 0.788 316 I N -2.297 118.352 120.570 0.131 0.000 2.286 316 I HA -0.266 3.904 4.170 0.000 0.000 0.248 316 I C 2.326 178.495 176.117 0.086 0.000 1.115 316 I CA 1.501 62.851 61.300 0.083 0.000 1.392 316 I CB -0.711 37.317 38.000 0.046 0.000 1.065 316 I HN -0.109 nan 8.210 nan 0.000 0.418 317 Y N 1.065 121.381 120.300 0.028 0.000 2.145 317 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 317 Y C 2.767 178.686 175.900 0.033 0.000 1.145 317 Y CA 1.512 59.632 58.100 0.034 0.000 1.148 317 Y CB -0.423 38.051 38.460 0.025 0.000 0.981 317 Y HN 0.003 nan 8.280 nan 0.000 0.507 318 R N -0.105 120.513 120.500 0.196 0.000 2.091 318 R HA -0.214 4.126 4.340 0.000 0.000 0.238 318 R C 2.193 178.544 176.300 0.086 0.000 1.136 318 R CA 1.702 57.872 56.100 0.116 0.000 0.959 318 R CB -0.417 29.930 30.300 0.079 0.000 0.856 318 R HN 0.464 nan 8.270 nan 0.000 0.437 319 E N 1.210 121.454 120.200 0.073 0.000 2.012 319 E HA -0.207 4.143 4.350 0.000 0.000 0.197 319 E C 1.977 178.602 176.600 0.042 0.000 1.007 319 E CA 1.321 57.750 56.400 0.048 0.000 0.816 319 E CB -0.065 29.657 29.700 0.037 0.000 0.762 319 E HN 0.254 nan 8.360 nan 0.000 0.451 320 L N 0.690 121.931 121.223 0.031 0.000 2.191 320 L HA -0.162 4.178 4.340 0.000 0.000 0.212 320 L C 2.588 179.485 176.870 0.046 0.000 1.103 320 L CA 0.649 55.501 54.840 0.019 0.000 0.769 320 L CB -0.375 41.670 42.059 -0.024 0.000 0.908 320 L HN 0.285 nan 8.230 nan 0.000 0.438 321 I N 0.154 120.767 120.570 0.071 0.000 2.252 321 I HA -0.262 3.908 4.170 0.000 0.000 0.245 321 I C 2.788 178.949 176.117 0.074 0.000 1.102 321 I CA 1.159 62.515 61.300 0.092 0.000 1.385 321 I CB -0.313 37.758 38.000 0.119 0.000 1.064 321 I HN 0.217 nan 8.210 nan 0.000 0.414 322 A N 0.565 123.422 122.820 0.062 0.000 1.930 322 A HA -0.064 4.256 4.320 0.000 0.000 0.217 322 A C 2.443 180.052 177.584 0.041 0.000 1.175 322 A CA 1.445 53.512 52.037 0.050 0.000 0.627 322 A CB -0.656 18.370 19.000 0.043 0.000 0.815 322 A HN 0.414 nan 8.150 nan 0.000 0.443 323 A N -1.187 121.655 122.820 0.038 0.000 2.178 323 A HA 0.402 4.722 4.320 0.000 0.000 0.218 323 A C 1.597 179.200 177.584 0.032 0.000 1.157 323 A CA 1.496 53.551 52.037 0.030 0.000 0.689 323 A CB -1.265 17.750 19.000 0.024 0.000 0.787 323 A HN 2.154 nan 8.150 nan 0.000 0.465 329 R N 1.840 122.396 120.500 0.093 0.000 2.298 329 R HA 0.656 4.996 4.340 0.000 0.000 0.310 329 R C -1.270 175.214 176.300 0.305 0.000 1.068 329 R CA 0.041 56.242 56.100 0.169 0.000 0.957 329 R CB 0.449 30.760 30.300 0.019 0.000 1.003 329 R HN 0.499 nan 8.270 nan 0.000 0.454 330 I N 5.252 126.082 120.570 0.434 0.000 2.439 330 I HA 0.350 4.521 4.170 0.000 0.000 0.285 330 I C -1.124 175.406 176.117 0.688 0.000 1.021 330 I CA -0.726 60.849 61.300 0.459 0.000 1.091 330 I CB 1.278 39.446 38.000 0.278 0.000 1.242 330 I HN 0.539 nan 8.210 nan 0.000 0.439 331 W N 5.460 126.908 121.300 0.247 0.000 2.736 331 W HA 0.679 5.339 4.660 -0.000 0.000 0.335 331 W C -0.870 175.735 176.519 0.143 0.000 1.059 331 W CA -0.934 56.523 57.345 0.186 0.000 1.226 331 W CB 1.838 31.377 29.460 0.131 0.000 1.416 331 W HN -0.035 nan 8.180 nan 0.000 0.505 332 V N 5.008 125.133 119.914 0.352 0.000 2.588 332 V HA 0.553 4.673 4.120 0.000 0.000 0.304 332 V C -0.599 175.661 176.094 0.276 0.000 1.042 332 V CA -0.914 61.535 62.300 0.248 0.000 0.877 332 V CB 1.054 32.988 31.823 0.186 0.000 0.996 332 V HN 0.306 nan 8.190 nan 0.000 0.425 333 F N 2.005 122.001 119.950 0.078 0.000 2.611 333 F HA 0.935 5.462 4.527 0.000 0.000 0.324 333 F C -0.275 175.559 175.800 0.057 0.000 1.061 333 F CA -1.183 56.856 58.000 0.065 0.000 0.954 333 F CB 2.188 41.228 39.000 0.066 0.000 1.301 333 F HN 0.387 nan 8.300 nan 0.000 0.482 334 S N 0.542 116.386 115.700 0.240 0.000 2.649 334 S HA 0.587 5.057 4.470 0.000 0.000 0.274 334 S C -0.663 174.056 174.600 0.197 0.000 1.176 334 S CA -0.261 58.005 58.200 0.109 0.000 0.988 334 S CB 0.762 64.017 63.200 0.091 0.000 1.071 334 S HN 1.402 nan 8.310 nan 0.000 0.478 335 G N 2.861 111.751 108.800 0.150 0.000 2.360 335 G HA2 0.302 4.262 3.960 0.000 0.000 0.279 335 G HA3 0.302 4.262 3.960 0.000 0.000 0.279 335 G C 0.726 175.687 174.900 0.101 0.000 1.189 335 G CA -0.197 44.992 45.100 0.148 0.000 0.941 335 G HN 0.867 nan 8.290 nan 0.000 0.445 336 D N 0.898 121.366 120.400 0.112 0.000 2.378 336 D HA -0.143 4.497 4.640 0.000 0.000 0.222 336 D C 1.710 178.031 176.300 0.036 0.000 0.980 336 D CA 1.212 55.263 54.000 0.086 0.000 0.907 336 D CB -0.093 40.779 40.800 0.120 0.000 0.899 336 D HN 0.371 nan 8.370 nan 0.000 0.527 337 T N -3.271 111.287 114.554 0.008 0.000 3.215 337 T HA 0.169 4.519 4.350 0.000 0.000 0.271 337 T C -0.107 174.571 174.700 -0.037 0.000 1.012 337 T CA -0.747 61.335 62.100 -0.030 0.000 0.899 337 T CB -0.145 68.684 68.868 -0.065 0.000 1.089 337 T HN -0.022 nan 8.240 nan 0.000 0.552 338 D N 0.659 121.063 120.400 0.007 0.000 2.210 338 D HA 0.629 5.269 4.640 0.000 0.000 0.249 338 D C 0.831 177.153 176.300 0.038 0.000 1.062 338 D CA -0.489 53.537 54.000 0.043 0.000 0.891 338 D CB 1.420 42.304 40.800 0.142 0.000 1.186 338 D HN 0.125 nan 8.370 nan 0.000 0.432 339 A N 2.712 125.545 122.820 0.022 0.000 2.324 339 A HA 0.174 4.494 4.320 0.000 0.000 0.220 339 A C 1.754 179.341 177.584 0.005 0.000 1.209 339 A CA -0.016 52.026 52.037 0.009 0.000 0.918 339 A CB 0.073 19.069 19.000 -0.008 0.000 0.959 339 A HN 0.457 nan 8.150 nan 0.000 0.507 340 V N -0.453 119.458 119.914 -0.005 0.000 2.283 340 V HA -0.079 4.041 4.120 0.000 0.000 0.243 340 V C 0.908 177.007 176.094 0.009 0.000 1.039 340 V CA 1.690 63.959 62.300 -0.052 0.000 1.016 340 V CB -0.140 31.552 31.823 -0.220 0.000 0.650 340 V HN 0.210 nan 8.190 nan 0.000 0.449 341 V N 2.922 122.898 119.914 0.103 0.000 2.383 341 V HA 0.330 4.450 4.120 0.000 0.000 0.261 341 V C -2.397 173.753 176.094 0.094 0.000 0.987 341 V CA -1.280 61.085 62.300 0.109 0.000 0.853 341 V CB 0.988 32.907 31.823 0.159 0.000 1.095 341 V HN 0.384 nan 8.190 nan 0.000 0.461 342 P HA 0.197 nan 4.420 nan 0.000 0.276 342 P C 1.062 178.384 177.300 0.037 0.000 1.252 342 P CA -0.468 62.662 63.100 0.050 0.000 0.802 342 P CB 1.554 33.274 31.700 0.034 0.000 1.035 343 L N 2.375 123.620 121.223 0.036 0.000 2.030 343 L HA -0.257 4.083 4.340 0.000 0.000 0.222 343 L C 2.033 178.903 176.870 -0.000 0.000 1.082 343 L CA 2.751 57.614 54.840 0.038 0.000 0.785 343 L CB -2.031 40.058 42.059 0.051 0.000 0.895 343 L HN 0.425 nan 8.230 nan 0.000 0.439 344 T N -0.231 114.306 114.554 -0.028 0.000 2.833 344 T HA -0.135 4.215 4.350 0.000 0.000 0.269 344 T C 1.909 176.622 174.700 0.021 0.000 1.054 344 T CA 1.229 63.279 62.100 -0.083 0.000 1.135 344 T CB -0.645 68.190 68.868 -0.055 0.000 0.869 344 T HN 0.580 nan 8.240 nan 0.000 0.466 345 A N 1.758 124.623 122.820 0.075 0.000 1.865 345 A HA -0.154 4.166 4.320 0.000 0.000 0.217 345 A C 2.599 180.227 177.584 0.074 0.000 1.191 345 A CA 2.176 54.275 52.037 0.104 0.000 0.623 345 A CB -1.415 17.620 19.000 0.059 0.000 0.826 345 A HN 0.453 nan 8.150 nan 0.000 0.444 346 T N -0.327 114.246 114.554 0.032 0.000 2.720 346 T HA -0.154 4.196 4.350 0.000 0.000 0.268 346 T C 2.049 176.754 174.700 0.007 0.000 1.037 346 T CA 1.557 63.664 62.100 0.013 0.000 1.144 346 T CB -0.266 68.615 68.868 0.022 0.000 0.864 346 T HN 0.476 nan 8.240 nan 0.000 0.444 347 R N -0.242 120.247 120.500 -0.020 0.000 2.070 347 R HA -0.090 4.250 4.340 0.000 0.000 0.233 347 R C 2.333 178.586 176.300 -0.079 0.000 1.137 347 R CA 1.525 57.575 56.100 -0.084 0.000 0.945 347 R CB -0.505 29.652 30.300 -0.239 0.000 0.845 347 R HN 0.404 nan 8.270 nan 0.000 0.430 348 Y N 0.873 121.140 120.300 -0.055 0.000 2.181 348 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 348 Y C 2.751 178.602 175.900 -0.081 0.000 1.146 348 Y CA 1.148 59.209 58.100 -0.064 0.000 1.164 348 Y CB -0.483 37.942 38.460 -0.058 0.000 0.982 348 Y HN 0.007 nan 8.280 nan 0.000 0.515 349 S N -0.111 115.634 115.700 0.075 0.000 2.353 349 S HA -0.166 4.304 4.470 0.000 0.000 0.222 349 S C 1.990 176.522 174.600 -0.114 0.000 1.035 349 S CA 1.392 59.570 58.200 -0.036 0.000 1.025 349 S CB -0.425 62.736 63.200 -0.066 0.000 0.902 349 S HN 0.237 nan 8.310 nan 0.000 0.440 350 I N 1.829 122.320 120.570 -0.131 0.000 2.286 350 I HA -0.103 4.067 4.170 0.000 0.000 0.248 350 I C 2.646 178.635 176.117 -0.214 0.000 1.115 350 I CA 1.254 62.428 61.300 -0.210 0.000 1.392 350 I CB -2.040 35.850 38.000 -0.183 0.000 1.065 350 I HN 0.355 nan 8.210 nan 0.000 0.418 351 G N 0.560 109.287 108.800 -0.121 0.000 2.462 351 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 351 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 351 G C 1.753 176.613 174.900 -0.067 0.000 1.121 351 G CA 0.814 45.863 45.100 -0.084 0.000 0.758 351 G HN 0.494 nan 8.290 nan 0.000 0.559 352 A N -0.260 122.524 122.820 -0.061 0.000 2.121 352 A HA 0.352 4.672 4.320 0.000 0.000 0.218 352 A C 1.434 178.973 177.584 -0.074 0.000 1.154 352 A CA 0.210 52.215 52.037 -0.054 0.000 0.679 352 A CB -0.143 18.825 19.000 -0.053 0.000 0.795 352 A HN 0.363 nan 8.150 nan 0.000 0.458 363 L N 1.085 122.262 121.223 -0.076 0.000 2.472 363 L HA 0.488 4.828 4.340 0.000 0.000 0.260 363 L C -1.671 175.283 176.870 0.140 0.000 1.209 363 L CA -1.862 52.985 54.840 0.011 0.000 0.817 363 L CB 0.184 42.237 42.059 -0.010 0.000 1.106 363 L HN -0.043 nan 8.230 nan 0.000 0.479 364 P HA 0.209 nan 4.420 nan 0.000 0.284 364 P C -0.861 176.609 177.300 0.283 0.000 1.258 364 P CA -0.481 62.737 63.100 0.197 0.000 0.824 364 P CB 1.001 32.775 31.700 0.123 0.000 1.038 365 T N 1.281 115.948 114.554 0.187 0.000 2.856 365 T HA 0.251 4.601 4.350 0.000 0.000 0.292 365 T C 1.164 175.870 174.700 0.011 0.000 0.980 365 T CA 0.285 62.408 62.100 0.039 0.000 1.091 365 T CB 0.528 69.394 68.868 -0.004 0.000 0.936 365 T HN 0.325 nan 8.240 nan 0.000 0.503 366 T N 2.056 116.586 114.554 -0.041 0.000 3.000 366 T HA 0.175 4.525 4.350 0.000 0.000 0.248 366 T C 0.269 174.949 174.700 -0.035 0.000 1.034 366 T CA 0.381 62.472 62.100 -0.015 0.000 1.060 366 T CB 0.491 69.361 68.868 0.002 0.000 0.983 366 T HN 0.627 nan 8.240 nan 0.000 0.482 367 T N 1.100 115.614 114.554 -0.066 0.000 3.293 367 T HA 0.383 4.733 4.350 0.000 0.000 0.320 367 T C -0.525 174.181 174.700 0.010 0.000 0.995 367 T CA -0.554 61.529 62.100 -0.028 0.000 1.041 367 T CB 1.965 70.811 68.868 -0.036 0.000 1.058 367 T HN -0.023 nan 8.240 nan 0.000 0.453 368 S N 2.212 117.949 115.700 0.062 0.000 2.589 368 S HA 0.215 4.685 4.470 0.000 0.000 0.265 368 S C 0.124 174.894 174.600 0.282 0.000 1.342 368 S CA -0.588 57.692 58.200 0.133 0.000 1.005 368 S CB 0.301 63.581 63.200 0.134 0.000 0.909 368 S HN 0.644 nan 8.310 nan 0.000 0.555 369 W N 5.138 126.484 121.300 0.077 0.000 2.550 369 W HA 0.027 4.687 4.660 -0.000 0.000 0.339 369 W C -0.947 175.729 176.519 0.262 0.000 1.174 369 W CA 0.455 57.865 57.345 0.109 0.000 1.243 369 W CB -0.436 29.049 29.460 0.041 0.000 1.172 369 W HN 0.647 nan 8.180 nan 0.000 0.566 370 Y N 4.774 125.044 120.300 -0.050 0.000 2.588 370 Y HA 0.652 5.202 4.550 0.000 0.000 0.343 370 Y C -2.735 173.144 175.900 -0.035 0.000 1.065 370 Y CA -3.618 54.522 58.100 0.067 0.000 1.038 370 Y CB 0.852 39.332 38.460 0.034 0.000 1.297 370 Y HN 0.061 nan 8.280 nan 0.000 0.467 371 P HA 0.120 nan 4.420 nan 0.000 0.285 371 P C -0.968 176.082 177.300 -0.417 0.000 1.259 371 P CA 0.025 62.727 63.100 -0.663 0.000 0.794 371 P CB 0.677 32.044 31.700 -0.554 0.000 0.940 372 W N 3.815 124.642 121.300 -0.788 0.000 2.570 372 W HA 0.545 5.205 4.660 -0.000 0.000 0.337 372 W C -2.042 174.123 176.519 -0.589 0.000 1.067 372 W CA -0.987 56.087 57.345 -0.452 0.000 1.229 372 W CB 0.218 29.419 29.460 -0.431 0.000 1.355 372 W HN 0.294 nan 8.180 nan 0.000 0.555 373 Y N 1.559 121.869 120.300 0.017 0.000 2.485 373 Y HA 0.183 4.733 4.550 0.000 0.000 0.345 373 Y C 0.442 176.391 175.900 0.083 0.000 0.998 373 Y CA -0.565 57.470 58.100 -0.108 0.000 1.059 373 Y CB 2.090 40.509 38.460 -0.068 0.000 1.234 373 Y HN 0.502 nan 8.280 nan 0.000 0.461 374 D N 0.684 121.165 120.400 0.135 0.000 2.513 374 D HA 0.064 4.704 4.640 0.000 0.000 0.222 374 D C 1.607 177.980 176.300 0.122 0.000 1.210 374 D CA 0.650 54.752 54.000 0.171 0.000 0.825 374 D CB 0.256 41.153 40.800 0.162 0.000 1.037 374 D HN 0.717 nan 8.370 nan 0.000 0.506 375 Q N 0.356 120.204 119.800 0.078 0.000 2.596 375 Q HA -0.215 4.125 4.340 0.000 0.000 0.220 375 Q C 0.501 176.624 176.000 0.205 0.000 0.983 375 Q CA 1.485 57.336 55.803 0.080 0.000 0.912 375 Q CB -1.118 27.635 28.738 0.024 0.000 0.951 375 Q HN 0.636 nan 8.270 nan 0.000 0.533 376 E N -1.181 119.102 120.200 0.139 0.000 2.250 376 E HA 0.552 4.902 4.350 0.000 0.000 0.269 376 E C -0.823 175.596 176.600 -0.301 0.000 1.018 376 E CA -1.028 55.365 56.400 -0.012 0.000 0.873 376 E CB 2.068 31.692 29.700 -0.127 0.000 1.134 376 E HN 0.134 nan 8.360 nan 0.000 0.403 377 V N 2.329 121.861 119.914 -0.636 0.000 2.439 377 V HA 0.091 4.211 4.120 0.000 0.000 0.271 377 V C 1.140 176.568 176.094 -1.110 0.000 1.040 377 V CA 0.595 62.165 62.300 -1.217 0.000 1.002 377 V CB 0.866 32.027 31.823 -1.103 0.000 1.000 377 V HN 0.978 nan 8.190 nan 0.000 0.477 378 G N 3.190 111.026 108.800 -1.607 0.000 2.551 378 G HA2 0.496 4.456 3.960 0.000 0.000 0.216 378 G HA3 0.496 4.456 3.960 0.000 0.000 0.216 378 G C 0.600 174.575 174.900 -1.542 0.000 1.137 378 G CA 0.729 44.780 45.100 -1.747 0.000 0.798 378 G HN 1.202 nan 8.290 nan 0.000 0.536 379 G N -2.061 105.586 108.800 -1.922 0.000 2.351 379 G HA2 0.278 4.238 3.960 0.000 0.000 0.279 379 G HA3 0.278 4.238 3.960 0.000 0.000 0.279 379 G C -1.553 172.525 174.900 -1.369 0.000 1.297 379 G CA -0.866 43.602 45.100 -1.053 0.000 0.886 379 G HN 0.068 nan 8.290 nan 0.000 0.493 380 W N -0.472 120.622 121.300 -0.344 0.000 2.850 380 W HA 0.806 5.466 4.660 -0.000 0.000 0.349 380 W C 0.054 176.143 176.519 -0.716 0.000 1.133 380 W CA -0.303 56.670 57.345 -0.620 0.000 1.117 380 W CB 2.054 30.954 29.460 -0.934 0.000 1.442 380 W HN 0.830 nan 8.180 nan 0.000 0.575 381 S N 0.461 115.566 115.700 -0.992 0.000 2.537 381 S HA 0.343 4.813 4.470 0.000 0.000 0.271 381 S C -1.659 172.481 174.600 -0.765 0.000 1.148 381 S CA -0.503 57.154 58.200 -0.907 0.000 0.868 381 S CB 2.073 64.799 63.200 -0.789 0.000 1.115 381 S HN 0.451 nan 8.310 nan 0.000 0.461 382 Q N 2.671 122.216 119.800 -0.426 0.000 2.305 382 Q HA 0.688 5.028 4.340 0.000 0.000 0.271 382 Q C -1.925 173.874 176.000 -0.335 0.000 1.046 382 Q CA -0.706 54.958 55.803 -0.232 0.000 0.798 382 Q CB 1.955 30.663 28.738 -0.050 0.000 1.286 382 Q HN 0.553 nan 8.270 nan 0.000 0.435 383 V N 4.818 124.548 119.914 -0.306 0.000 2.370 383 V HA 0.417 4.537 4.120 0.000 0.000 0.283 383 V C -0.887 174.983 176.094 -0.374 0.000 1.023 383 V CA -0.425 61.718 62.300 -0.261 0.000 0.857 383 V CB 0.350 32.115 31.823 -0.096 0.000 0.985 383 V HN 0.697 nan 8.190 nan 0.000 0.443 384 Y N 1.836 122.154 120.300 0.030 0.000 2.618 384 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 384 Y C 0.729 176.660 175.900 0.053 0.000 1.168 384 Y CA -1.132 56.997 58.100 0.050 0.000 1.269 384 Y CB 0.904 39.397 38.460 0.055 0.000 1.388 384 Y HN 0.350 nan 8.280 nan 0.000 0.528 385 K N 1.153 121.709 120.400 0.260 0.000 2.228 385 K HA 0.299 4.619 4.320 0.000 0.000 0.284 385 K C 0.275 176.978 176.600 0.171 0.000 1.088 385 K CA 0.847 57.234 56.287 0.167 0.000 0.941 385 K CB -0.687 31.889 32.500 0.127 0.000 1.158 385 K HN 1.008 nan 8.250 nan 0.000 0.438 386 G N 3.012 111.914 108.800 0.170 0.000 2.184 386 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 386 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 386 G C -0.478 174.547 174.900 0.209 0.000 0.995 386 G CA -0.025 45.176 45.100 0.168 0.000 0.651 386 G HN 0.569 nan 8.290 nan 0.000 0.511 387 L N 0.048 121.413 121.223 0.237 0.000 2.612 387 L HA 0.734 5.074 4.340 0.000 0.000 0.256 387 L C -1.107 175.882 176.870 0.199 0.000 0.949 387 L CA -0.416 54.574 54.840 0.250 0.000 0.867 387 L CB 2.047 44.242 42.059 0.227 0.000 1.417 387 L HN 0.062 nan 8.230 nan 0.000 0.414 388 T N 4.023 118.568 114.554 -0.014 0.000 2.824 388 T HA 0.615 4.965 4.350 0.000 0.000 0.282 388 T C -1.271 173.284 174.700 -0.242 0.000 0.993 388 T CA -0.270 61.619 62.100 -0.350 0.000 0.967 388 T CB 1.479 69.635 68.868 -1.188 0.000 0.960 388 T HN 0.455 nan 8.240 nan 0.000 0.441 389 L N 4.947 126.108 121.223 -0.103 0.000 2.322 389 L HA 0.844 5.184 4.340 0.000 0.000 0.281 389 L C -1.322 175.463 176.870 -0.141 0.000 1.014 389 L CA -0.465 54.384 54.840 0.016 0.000 0.815 389 L CB 1.368 43.583 42.059 0.260 0.000 1.247 389 L HN 0.450 nan 8.230 nan 0.000 0.421 390 V N 3.650 123.532 119.914 -0.053 0.000 2.686 390 V HA 0.649 4.769 4.120 0.000 0.000 0.306 390 V C -0.346 175.826 176.094 0.129 0.000 1.065 390 V CA -0.389 61.861 62.300 -0.084 0.000 0.894 390 V CB 1.988 33.731 31.823 -0.133 0.000 1.004 390 V HN 0.908 nan 8.190 nan 0.000 0.424 391 S N 3.551 119.352 115.700 0.168 0.000 2.549 391 S HA 0.805 5.275 4.470 0.000 0.000 0.297 391 S C -0.787 174.045 174.600 0.386 0.000 1.115 391 S CA -0.716 57.661 58.200 0.296 0.000 1.059 391 S CB 1.936 65.348 63.200 0.352 0.000 1.046 391 S HN 0.480 nan 8.310 nan 0.000 0.506 392 V N 3.300 123.411 119.914 0.328 0.000 2.304 392 V HA 0.419 4.539 4.120 0.000 0.000 0.278 392 V C 0.506 176.699 176.094 0.165 0.000 1.018 392 V CA -0.791 61.679 62.300 0.284 0.000 0.814 392 V CB 0.609 32.607 31.823 0.292 0.000 1.021 392 V HN 1.002 nan 8.190 nan 0.000 0.440 393 R N 3.775 124.313 120.500 0.064 0.000 2.488 393 R HA 0.305 4.645 4.340 0.000 0.000 0.317 393 R C 1.284 177.603 176.300 0.031 0.000 0.941 393 R CA 1.500 57.644 56.100 0.073 0.000 1.076 393 R CB -0.231 30.024 30.300 -0.075 0.000 0.917 393 R HN 1.108 nan 8.270 nan 0.000 0.407 394 G N 1.982 110.813 108.800 0.051 0.000 2.176 394 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 394 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 394 G C 0.012 174.905 174.900 -0.011 0.000 0.979 394 G CA 0.013 45.118 45.100 0.008 0.000 0.641 394 G HN 0.936 nan 8.290 nan 0.000 0.530 395 A N 0.286 123.125 122.820 0.031 0.000 2.310 395 A HA 0.842 5.162 4.320 0.000 0.000 0.299 395 A C 1.132 178.692 177.584 -0.039 0.000 1.147 395 A CA 0.872 52.931 52.037 0.037 0.000 0.818 395 A CB 0.810 19.893 19.000 0.139 0.000 1.096 395 A HN 1.601 nan 8.150 nan 0.000 0.495 396 G N -0.442 108.226 108.800 -0.220 0.000 2.489 396 G HA2 0.263 4.223 3.960 0.000 0.000 0.271 396 G HA3 0.263 4.223 3.960 0.000 0.000 0.271 396 G C 0.766 175.718 174.900 0.086 0.000 1.427 396 G CA 0.432 45.405 45.100 -0.212 0.000 1.057 396 G HN 0.979 nan 8.290 nan 0.000 0.532 397 H N -0.648 118.450 119.070 0.047 0.000 2.352 397 H HA -0.019 4.537 4.556 0.000 0.000 0.299 397 H C 0.907 176.319 175.328 0.140 0.000 1.097 397 H CA 1.668 57.764 56.048 0.081 0.000 1.311 397 H CB 0.153 29.950 29.762 0.058 0.000 1.377 397 H HN 0.441 nan 8.280 nan 0.000 0.504 398 E N 0.279 120.656 120.200 0.294 0.000 1.924 398 E HA 0.072 4.422 4.350 0.000 0.000 0.261 398 E C 0.929 177.681 176.600 0.253 0.000 1.088 398 E CA -0.309 56.225 56.400 0.224 0.000 0.909 398 E CB 1.138 30.961 29.700 0.204 0.000 1.112 398 E HN 0.218 nan 8.360 nan 0.000 0.425 399 V N 4.112 124.160 119.914 0.224 0.000 2.282 399 V HA -0.211 3.909 4.120 0.000 0.000 0.249 399 V C -0.979 175.211 176.094 0.160 0.000 1.057 399 V CA 1.700 64.143 62.300 0.239 0.000 1.032 399 V CB -1.045 30.974 31.823 0.327 0.000 0.645 399 V HN 0.556 nan 8.190 nan 0.000 0.447 400 P HA -0.052 nan 4.420 nan 0.000 0.234 400 P C 1.515 178.835 177.300 0.033 0.000 1.167 400 P CA 0.827 63.953 63.100 0.044 0.000 0.763 400 P CB 0.053 31.750 31.700 -0.005 0.000 0.835 401 L N -1.731 119.506 121.223 0.024 0.000 2.221 401 L HA 0.104 4.444 4.340 0.000 0.000 0.202 401 L C 2.088 178.879 176.870 -0.131 0.000 1.074 401 L CA 1.652 56.448 54.840 -0.072 0.000 0.795 401 L CB -0.782 41.188 42.059 -0.149 0.000 0.960 401 L HN -0.034 nan 8.230 nan 0.000 0.458 402 H N -0.489 118.630 119.070 0.082 0.000 2.520 402 H HA 0.323 4.879 4.556 -0.000 0.000 0.279 402 H C 0.296 175.645 175.328 0.034 0.000 0.990 402 H CA 0.242 56.308 56.048 0.030 0.000 1.288 402 H CB 0.617 30.361 29.762 -0.031 0.000 1.446 402 H HN 0.151 nan 8.280 nan 0.000 0.538 403 R N 0.860 121.459 120.500 0.165 0.000 2.701 403 R HA 0.176 4.516 4.340 0.000 0.000 0.281 403 R C -2.113 174.247 176.300 0.100 0.000 1.367 403 R CA -1.715 54.457 56.100 0.120 0.000 1.510 403 R CB 0.747 31.121 30.300 0.123 0.000 1.306 403 R HN 0.221 nan 8.270 nan 0.000 0.682 404 P HA -0.241 nan 4.420 nan 0.000 0.215 404 P C 1.310 178.651 177.300 0.068 0.000 1.163 404 P CA 1.270 64.406 63.100 0.060 0.000 0.894 404 P CB 0.273 32.004 31.700 0.051 0.000 0.791 405 R N 0.291 120.837 120.500 0.077 0.000 2.081 405 R HA -0.161 4.179 4.340 0.000 0.000 0.235 405 R C 2.413 178.789 176.300 0.127 0.000 1.131 405 R CA 1.726 57.879 56.100 0.089 0.000 0.960 405 R CB -0.472 29.875 30.300 0.079 0.000 0.856 405 R HN 0.203 nan 8.270 nan 0.000 0.436 406 Q N -0.119 119.773 119.800 0.153 0.000 2.172 406 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 406 Q C 1.933 178.052 176.000 0.199 0.000 0.964 406 Q CA 1.309 57.274 55.803 0.271 0.000 0.855 406 Q CB -0.357 28.589 28.738 0.347 0.000 0.918 406 Q HN 0.393 nan 8.270 nan 0.000 0.444 407 A N 1.604 124.487 122.820 0.106 0.000 1.933 407 A HA -0.114 4.206 4.320 0.000 0.000 0.218 407 A C 2.155 179.741 177.584 0.003 0.000 1.175 407 A CA 1.339 53.377 52.037 0.002 0.000 0.628 407 A CB -0.604 18.393 19.000 -0.004 0.000 0.814 407 A HN 0.306 nan 8.150 nan 0.000 0.444 408 L N -0.090 121.170 121.223 0.062 0.000 2.093 408 L HA -0.078 4.262 4.340 0.000 0.000 0.208 408 L C 2.337 179.296 176.870 0.147 0.000 1.085 408 L CA 1.675 56.581 54.840 0.110 0.000 0.755 408 L CB -0.451 41.669 42.059 0.102 0.000 0.904 408 L HN 0.155 nan 8.230 nan 0.000 0.435 409 V N -0.449 119.544 119.914 0.131 0.000 2.295 409 V HA -0.271 3.849 4.120 0.000 0.000 0.246 409 V C 2.499 178.671 176.094 0.129 0.000 1.049 409 V CA 1.677 64.072 62.300 0.159 0.000 1.024 409 V CB -0.794 31.115 31.823 0.143 0.000 0.648 409 V HN 0.554 nan 8.190 nan 0.000 0.447 410 L N -0.122 121.074 121.223 -0.045 0.000 1.990 410 L HA -0.223 4.117 4.340 0.000 0.000 0.213 410 L C 2.229 179.151 176.870 0.086 0.000 1.072 410 L CA 2.332 57.121 54.840 -0.085 0.000 0.755 410 L CB -0.922 40.995 42.059 -0.236 0.000 0.889 410 L HN 0.286 nan 8.230 nan 0.000 0.432 411 F N 0.591 120.476 119.950 -0.109 0.000 2.095 411 F HA -0.268 4.259 4.527 0.000 0.000 0.298 411 F C 2.505 178.286 175.800 -0.032 0.000 1.104 411 F CA 2.240 60.200 58.000 -0.067 0.000 1.232 411 F CB -0.667 38.296 39.000 -0.062 0.000 0.987 411 F HN 0.336 nan 8.300 nan 0.000 0.475 412 Q N -1.513 118.280 119.800 -0.012 0.000 2.084 412 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 412 Q C 2.169 177.983 176.000 -0.311 0.000 0.978 412 Q CA 2.091 57.758 55.803 -0.226 0.000 0.844 412 Q CB -0.627 28.009 28.738 -0.170 0.000 0.898 412 Q HN 0.486 nan 8.270 nan 0.000 0.426 413 Y N -0.438 119.773 120.300 -0.149 0.000 2.242 413 Y HA -0.214 4.335 4.550 -0.000 0.000 0.291 413 Y C 2.017 177.682 175.900 -0.391 0.000 1.137 413 Y CA 1.101 59.139 58.100 -0.104 0.000 1.181 413 Y CB -0.286 38.254 38.460 0.132 0.000 0.989 413 Y HN 0.147 nan 8.280 nan 0.000 0.527 414 F N 0.356 119.800 119.950 -0.844 0.000 2.069 414 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 414 F C 1.864 177.149 175.800 -0.858 0.000 1.113 414 F CA 1.563 58.609 58.000 -1.591 0.000 1.214 414 F CB -0.830 37.471 39.000 -1.164 0.000 0.978 414 F HN -0.072 nan 8.300 nan 0.000 0.474 415 L N -0.045 120.687 121.223 -0.818 0.000 2.079 415 L HA -0.259 4.081 4.340 0.000 0.000 0.210 415 L C 2.276 178.793 176.870 -0.589 0.000 1.081 415 L CA 1.737 56.098 54.840 -0.798 0.000 0.752 415 L CB -0.888 40.749 42.059 -0.703 0.000 0.896 415 L HN 0.286 nan 8.230 nan 0.000 0.433 416 Q N -0.193 119.324 119.800 -0.471 0.000 2.451 416 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 416 Q C 1.245 177.094 176.000 -0.252 0.000 0.947 416 Q CA 0.531 56.134 55.803 -0.333 0.000 0.937 416 Q CB 0.230 28.785 28.738 -0.304 0.000 1.025 416 Q HN 0.541 nan 8.270 nan 0.000 0.511 417 G N 1.635 110.247 108.800 -0.315 0.000 2.273 417 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 417 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 417 G C -0.258 174.730 174.900 0.145 0.000 1.047 417 G CA 0.187 45.223 45.100 -0.106 0.000 0.869 417 G HN 0.128 nan 8.290 nan 0.000 0.502 418 K N 0.295 120.841 120.400 0.243 0.000 2.345 418 K HA 0.445 4.765 4.320 0.000 0.000 0.255 418 K C -2.534 174.450 176.600 0.639 0.000 0.934 418 K CA -2.194 54.309 56.287 0.360 0.000 0.801 418 K CB 2.572 35.207 32.500 0.225 0.000 1.137 418 K HN -0.039 nan 8.250 nan 0.000 0.424 419 P HA -0.008 nan 4.420 nan 0.000 0.266 419 P C -0.123 177.231 177.300 0.089 0.000 1.195 419 P CA -0.030 63.194 63.100 0.206 0.000 0.768 419 P CB 0.367 32.142 31.700 0.125 0.000 0.838 420 M N 3.732 123.241 119.600 -0.151 0.000 2.250 420 M HA 0.093 4.573 4.480 0.000 0.000 0.337 420 M C -2.012 174.190 176.300 -0.164 0.000 1.161 420 M CA -1.435 53.560 55.300 -0.509 0.000 1.088 420 M CB -0.937 31.194 32.600 -0.782 0.000 1.639 420 M HN 0.198 nan 8.290 nan 0.000 0.447 421 P HA 0.251 nan 4.420 nan 0.000 0.276 421 P C 0.128 177.595 177.300 0.278 0.000 1.230 421 P CA -0.191 62.922 63.100 0.021 0.000 0.776 421 P CB 0.516 32.211 31.700 -0.009 0.000 0.888 422 G N 1.646 110.590 108.800 0.240 0.000 2.525 422 G HA2 0.274 4.234 3.960 0.000 0.000 0.287 422 G HA3 0.274 4.234 3.960 0.000 0.000 0.287 422 G C -0.342 174.626 174.900 0.115 0.000 1.350 422 G CA -0.470 44.797 45.100 0.279 0.000 1.039 422 G HN 0.570 nan 8.290 nan 0.000 0.513 423 Q N 0.000 119.696 119.800 -0.174 0.000 2.315 423 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 423 Q CA 0.000 55.580 55.803 -0.371 0.000 1.022 423 Q CB 0.000 28.389 28.738 -0.581 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481