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 1wht_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 0.000 174.668 174.600 0.114 0.000 1.055 264 S CA 0.000 58.251 58.200 0.085 0.000 1.107 264 S CB 0.000 63.250 63.200 0.083 0.000 0.593 265 Y N 4.447 124.773 120.300 0.042 0.000 2.712 265 Y HA 0.473 5.023 4.550 0.000 0.000 0.333 265 Y C -0.490 175.437 175.900 0.045 0.000 1.225 265 Y CA 0.489 58.613 58.100 0.041 0.000 1.499 265 Y CB 0.528 39.031 38.460 0.071 0.000 1.288 265 Y HN 0.362 nan 8.280 nan 0.000 0.575 266 D N 8.135 128.082 120.400 -0.756 0.000 2.542 266 D HA 0.287 4.927 4.640 0.000 0.000 0.252 266 D C -2.343 173.382 176.300 -0.959 0.000 1.222 266 D CA -2.324 51.282 54.000 -0.657 0.000 0.895 266 D CB 1.960 42.651 40.800 -0.182 0.000 1.207 266 D HN 0.392 nan 8.370 nan 0.000 0.558 267 P HA 0.102 nan 4.420 nan 0.000 0.245 267 P C 0.340 177.472 177.300 -0.280 0.000 1.212 267 P CA -0.040 62.772 63.100 -0.480 0.000 0.774 267 P CB 0.084 31.713 31.700 -0.118 0.000 0.999 272 E N 1.681 121.784 120.200 -0.161 0.000 2.153 272 E HA 0.026 4.376 4.350 0.000 0.000 0.194 272 E C 2.263 178.876 176.600 0.022 0.000 0.988 272 E CA 1.136 57.535 56.400 -0.003 0.000 0.811 272 E CB -0.129 29.580 29.700 0.015 0.000 0.746 272 E HN 0.479 nan 8.360 nan 0.000 0.466 273 R N -0.252 120.172 120.500 -0.126 0.000 2.073 273 R HA -0.157 4.183 4.340 0.000 0.000 0.234 273 R C 2.093 178.497 176.300 0.173 0.000 1.134 273 R CA 1.540 57.634 56.100 -0.009 0.000 0.952 273 R CB -0.300 29.968 30.300 -0.053 0.000 0.850 273 R HN 0.232 nan 8.270 nan 0.000 0.433 274 Y N 0.482 120.823 120.300 0.069 0.000 2.145 274 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 274 Y C 2.588 178.535 175.900 0.078 0.000 1.145 274 Y CA 0.581 58.708 58.100 0.045 0.000 1.148 274 Y CB -1.079 37.375 38.460 -0.010 0.000 0.981 274 Y HN -0.031 nan 8.280 nan 0.000 0.507 275 S N -0.352 115.519 115.700 0.286 0.000 2.365 275 S HA -0.213 4.257 4.470 0.000 0.000 0.225 275 S C 2.110 176.944 174.600 0.391 0.000 1.039 275 S CA 1.989 60.384 58.200 0.325 0.000 1.033 275 S CB -0.797 62.692 63.200 0.482 0.000 0.887 275 S HN 0.546 nan 8.310 nan 0.000 0.447 276 T N 2.287 117.141 114.554 0.499 0.000 2.759 276 T HA -0.088 4.262 4.350 0.000 0.000 0.269 276 T C 2.087 176.983 174.700 0.327 0.000 1.042 276 T CA 1.257 63.710 62.100 0.588 0.000 1.140 276 T CB -0.520 68.605 68.868 0.428 0.000 0.864 276 T HN 0.483 nan 8.240 nan 0.000 0.455 277 A N 0.591 123.547 122.820 0.227 0.000 1.845 277 A HA -0.084 4.236 4.320 0.000 0.000 0.215 277 A C 2.073 179.679 177.584 0.037 0.000 1.195 277 A CA 1.570 53.687 52.037 0.134 0.000 0.616 277 A CB -1.232 17.849 19.000 0.135 0.000 0.832 277 A HN 0.518 nan 8.150 nan 0.000 0.443 278 Y N -0.708 119.494 120.300 -0.163 0.000 2.081 278 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 278 Y C 2.193 177.778 175.900 -0.524 0.000 1.163 278 Y CA 2.314 60.188 58.100 -0.377 0.000 1.135 278 Y CB -0.561 37.570 38.460 -0.549 0.000 0.970 278 Y HN 0.407 nan 8.280 nan 0.000 0.498 279 Y N -0.215 119.894 120.300 -0.319 0.000 2.571 279 Y HA -0.102 4.448 4.550 -0.000 0.000 0.294 279 Y C 2.053 177.651 175.900 -0.504 0.000 1.141 279 Y CA 0.997 58.680 58.100 -0.695 0.000 1.308 279 Y CB -0.493 36.939 38.460 -1.713 0.000 1.002 279 Y HN 0.238 nan 8.280 nan 0.000 0.551 280 N N 0.472 119.092 118.700 -0.134 0.000 2.467 280 N HA -0.013 4.727 4.740 0.000 0.000 0.184 280 N C 0.076 175.527 175.510 -0.099 0.000 1.106 280 N CA 0.201 53.244 53.050 -0.011 0.000 0.892 280 N CB 0.096 38.658 38.487 0.124 0.000 0.969 280 N HN 0.294 nan 8.380 nan 0.000 0.454 281 R N 0.769 121.133 120.500 -0.226 0.000 2.537 281 R HA 0.097 4.437 4.340 0.000 0.000 0.280 281 R C 1.426 177.604 176.300 -0.204 0.000 1.058 281 R CA -0.175 55.784 56.100 -0.236 0.000 1.057 281 R CB 0.943 31.022 30.300 -0.368 0.000 0.973 281 R HN -0.097 nan 8.270 nan 0.000 0.438 282 R N 1.519 121.936 120.500 -0.139 0.000 2.081 282 R HA -0.140 4.200 4.340 0.000 0.000 0.235 282 R C 1.682 177.907 176.300 -0.125 0.000 1.131 282 R CA 2.000 58.036 56.100 -0.108 0.000 0.960 282 R CB -0.908 29.349 30.300 -0.072 0.000 0.856 282 R HN 0.898 nan 8.270 nan 0.000 0.436 283 D N 0.679 120.991 120.400 -0.146 0.000 2.123 283 D HA -0.140 4.500 4.640 0.000 0.000 0.196 283 D C 1.976 178.162 176.300 -0.190 0.000 0.992 283 D CA 1.681 55.593 54.000 -0.147 0.000 0.833 283 D CB -1.011 39.710 40.800 -0.132 0.000 0.954 283 D HN 0.355 nan 8.370 nan 0.000 0.455 284 V N 0.390 120.123 119.914 -0.302 0.000 2.295 284 V HA -0.276 3.844 4.120 0.000 0.000 0.246 284 V C 2.316 178.287 176.094 -0.207 0.000 1.049 284 V CA 2.070 64.161 62.300 -0.347 0.000 1.024 284 V CB -0.678 30.712 31.823 -0.722 0.000 0.648 284 V HN 0.183 nan 8.190 nan 0.000 0.447 285 Q N -0.284 119.411 119.800 -0.175 0.000 2.135 285 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 285 Q C 2.348 178.293 176.000 -0.092 0.000 0.981 285 Q CA 2.191 57.929 55.803 -0.107 0.000 0.856 285 Q CB -0.394 28.295 28.738 -0.082 0.000 0.902 285 Q HN 0.657 nan 8.270 nan 0.000 0.425 286 M N 0.584 120.128 119.600 -0.093 0.000 2.065 286 M HA -0.161 4.319 4.480 0.000 0.000 0.259 286 M C 2.483 178.721 176.300 -0.103 0.000 1.069 286 M CA 1.629 56.891 55.300 -0.063 0.000 1.110 286 M CB -0.551 32.020 32.600 -0.049 0.000 1.328 286 M HN 0.247 nan 8.290 nan 0.000 0.405 287 A N 0.290 123.025 122.820 -0.142 0.000 1.972 287 A HA -0.092 4.228 4.320 0.000 0.000 0.219 287 A C 2.048 179.381 177.584 -0.419 0.000 1.169 287 A CA 1.344 53.261 52.037 -0.199 0.000 0.635 287 A CB -0.850 18.071 19.000 -0.132 0.000 0.810 287 A HN 0.492 nan 8.150 nan 0.000 0.446 288 L N -2.115 118.917 121.223 -0.318 0.000 2.554 288 L HA 0.051 4.391 4.340 0.000 0.000 0.226 288 L C 0.154 176.799 176.870 -0.375 0.000 1.137 288 L CA 0.456 55.094 54.840 -0.337 0.000 0.863 288 L CB -0.518 41.479 42.059 -0.104 0.000 0.985 288 L HN 0.729 nan 8.230 nan 0.000 0.451 289 H N -2.097 116.974 119.070 0.002 0.000 2.931 289 H HA -0.087 4.469 4.556 0.000 0.000 0.290 289 H C 0.111 175.441 175.328 0.003 0.000 1.264 289 H CA 0.102 56.151 56.048 0.002 0.000 1.140 289 H CB -1.706 28.060 29.762 0.007 0.000 1.343 289 H HN 0.443 nan 8.280 nan 0.000 0.403 290 A N 0.531 123.377 122.820 0.043 0.000 2.354 290 A HA 0.601 4.921 4.320 0.000 0.000 0.321 290 A C 0.996 178.591 177.584 0.019 0.000 1.125 290 A CA -0.097 51.963 52.037 0.039 0.000 0.799 290 A CB 0.925 19.937 19.000 0.021 0.000 1.293 290 A HN 0.482 nan 8.150 nan 0.000 0.452 291 N N 0.056 118.766 118.700 0.017 0.000 2.710 291 N HA -0.186 4.554 4.740 0.000 0.000 0.249 291 N C 0.776 176.282 175.510 -0.007 0.000 1.059 291 N CA 1.077 54.121 53.050 -0.010 0.000 0.720 291 N CB -1.502 36.965 38.487 -0.034 0.000 0.983 291 N HN 0.707 nan 8.380 nan 0.000 0.544 292 V N -1.234 118.687 119.914 0.012 0.000 2.250 292 V HA -0.336 3.784 4.120 0.000 0.000 0.253 292 V C 2.406 178.504 176.094 0.006 0.000 1.065 292 V CA 2.691 65.001 62.300 0.017 0.000 1.039 292 V CB -1.401 30.440 31.823 0.030 0.000 0.647 292 V HN 0.822 nan 8.190 nan 0.000 0.446 293 T N -2.228 112.327 114.554 0.002 0.000 3.169 293 T HA 0.348 4.698 4.350 0.000 0.000 0.250 293 T C 1.521 176.216 174.700 -0.009 0.000 1.111 293 T CA 0.775 62.875 62.100 -0.001 0.000 1.010 293 T CB 0.115 68.984 68.868 0.002 0.000 0.984 293 T HN 1.276 nan 8.240 nan 0.000 0.537 294 G N 0.893 109.682 108.800 -0.017 0.000 2.180 294 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 294 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 294 G C 1.026 175.906 174.900 -0.034 0.000 0.989 294 G CA 0.120 45.203 45.100 -0.028 0.000 0.692 294 G HN 1.159 nan 8.290 nan 0.000 0.526 295 A N -0.708 122.095 122.820 -0.028 0.000 2.167 295 A HA 0.506 4.826 4.320 0.000 0.000 0.214 295 A C 1.457 179.018 177.584 -0.038 0.000 1.151 295 A CA 1.055 53.080 52.037 -0.020 0.000 0.735 295 A CB -0.085 18.915 19.000 -0.001 0.000 0.802 295 A HN 0.600 nan 8.150 nan 0.000 0.467 296 M N 2.143 121.674 119.600 -0.116 0.000 2.319 296 M HA 0.090 4.570 4.480 0.000 0.000 0.343 296 M C -0.362 175.724 176.300 -0.357 0.000 1.364 296 M CA -0.090 55.029 55.300 -0.302 0.000 1.292 296 M CB -0.244 32.081 32.600 -0.459 0.000 1.432 296 M HN 0.495 nan 8.290 nan 0.000 0.448 297 N N 4.148 122.775 118.700 -0.121 0.000 2.868 297 N HA 0.408 5.148 4.740 0.000 0.000 0.252 297 N C -1.404 174.222 175.510 0.193 0.000 1.130 297 N CA -0.587 52.471 53.050 0.012 0.000 1.026 297 N CB 0.197 38.725 38.487 0.068 0.000 1.335 297 N HN 0.557 nan 8.380 nan 0.000 0.516 298 Y N -3.113 117.214 120.300 0.045 0.000 2.661 298 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 298 Y C -0.762 175.182 175.900 0.072 0.000 1.186 298 Y CA -1.497 56.629 58.100 0.044 0.000 1.137 298 Y CB 0.532 39.008 38.460 0.025 0.000 1.354 298 Y HN 0.076 nan 8.280 nan 0.000 0.469 299 T N 1.255 115.978 114.554 0.282 0.000 2.910 299 T HA 0.242 4.592 4.350 0.000 0.000 0.293 299 T C -0.655 174.243 174.700 0.330 0.000 1.015 299 T CA -0.159 62.076 62.100 0.225 0.000 1.094 299 T CB 0.440 69.417 68.868 0.181 0.000 0.968 299 T HN 0.748 nan 8.240 nan 0.000 0.521 300 W N 4.121 125.487 121.300 0.109 0.000 2.181 300 W HA 0.487 5.147 4.660 -0.000 0.000 0.335 300 W C -0.415 176.192 176.519 0.147 0.000 1.310 300 W CA 0.059 57.487 57.345 0.137 0.000 1.226 300 W CB 0.004 29.529 29.460 0.108 0.000 1.155 300 W HN 0.865 nan 8.180 nan 0.000 0.565 301 A N 3.858 126.304 122.820 -0.622 0.000 2.469 301 A HA 0.456 4.776 4.320 0.000 0.000 0.299 301 A C 0.568 177.457 177.584 -1.158 0.000 1.098 301 A CA -0.378 51.311 52.037 -0.579 0.000 0.737 301 A CB 1.341 20.176 19.000 -0.275 0.000 1.312 301 A HN 0.617 nan 8.150 nan 0.000 0.414 302 T N 0.050 114.176 114.554 -0.715 0.000 3.007 302 T HA -0.037 4.313 4.350 0.000 0.000 0.270 302 T C 0.563 175.048 174.700 -0.359 0.000 1.107 302 T CA 1.992 63.769 62.100 -0.539 0.000 1.118 302 T CB -0.044 68.736 68.868 -0.146 0.000 0.889 302 T HN 0.671 nan 8.240 nan 0.000 0.506 303 D N -0.888 119.448 120.400 -0.106 0.000 2.259 303 D HA 0.069 4.709 4.640 0.000 0.000 0.301 303 D C 1.929 178.185 176.300 -0.075 0.000 1.149 303 D CA 0.454 54.405 54.000 -0.081 0.000 1.012 303 D CB 0.152 40.906 40.800 -0.076 0.000 1.797 303 D HN 0.126 nan 8.370 nan 0.000 0.513 304 T N 1.941 116.442 114.554 -0.090 0.000 2.652 304 T HA -0.072 4.278 4.350 0.000 0.000 0.267 304 T C 2.206 176.865 174.700 -0.069 0.000 1.039 304 T CA 0.946 62.998 62.100 -0.080 0.000 1.153 304 T CB -0.159 68.650 68.868 -0.099 0.000 0.863 304 T HN 0.116 nan 8.240 nan 0.000 0.428 305 I N 1.655 122.178 120.570 -0.077 0.000 2.286 305 I HA -0.181 3.989 4.170 0.000 0.000 0.248 305 I C 2.698 178.787 176.117 -0.048 0.000 1.115 305 I CA 0.926 62.190 61.300 -0.059 0.000 1.392 305 I CB -0.409 37.554 38.000 -0.061 0.000 1.065 305 I HN 0.336 nan 8.210 nan 0.000 0.418 306 N N 0.967 119.636 118.700 -0.053 0.000 2.149 306 N HA -0.157 4.583 4.740 0.000 0.000 0.188 306 N C 0.933 176.421 175.510 -0.036 0.000 1.019 306 N CA 1.811 54.836 53.050 -0.043 0.000 0.857 306 N CB 0.036 38.495 38.487 -0.047 0.000 0.997 306 N HN 0.340 nan 8.380 nan 0.000 0.426 307 T N 1.034 115.564 114.554 -0.039 0.000 3.783 307 T HA 0.065 4.415 4.350 0.000 0.000 0.262 307 T C -0.105 174.577 174.700 -0.030 0.000 1.381 307 T CA -0.893 61.188 62.100 -0.033 0.000 1.155 307 T CB -0.661 68.187 68.868 -0.034 0.000 1.256 307 T HN 0.154 nan 8.240 nan 0.000 0.807 308 D N 1.220 121.619 120.400 -0.002 0.000 2.601 308 D HA 0.170 4.810 4.640 0.000 0.000 0.229 308 D C -0.077 176.225 176.300 0.002 0.000 1.140 308 D CA -0.202 53.798 54.000 0.001 0.000 0.862 308 D CB 0.419 41.221 40.800 0.002 0.000 1.192 308 D HN 0.650 nan 8.370 nan 0.000 0.480 309 A N 2.647 125.470 122.820 0.004 0.000 2.599 309 A HA 0.396 4.716 4.320 0.000 0.000 0.300 309 A C -2.606 174.984 177.584 0.009 0.000 1.151 309 A CA -1.218 50.823 52.037 0.007 0.000 0.883 309 A CB 0.247 19.250 19.000 0.005 0.000 1.480 309 A HN 0.476 nan 8.150 nan 0.000 0.401 310 P HA 0.138 nan 4.420 nan 0.000 0.267 310 P C 0.866 178.174 177.300 0.012 0.000 1.195 310 P CA -0.163 62.945 63.100 0.014 0.000 0.773 310 P CB 0.623 32.336 31.700 0.021 0.000 0.837 311 R N -0.181 120.324 120.500 0.008 0.000 2.119 311 R HA 0.072 4.412 4.340 0.000 0.000 0.222 311 R C 0.761 177.064 176.300 0.005 0.000 1.088 311 R CA 0.790 56.892 56.100 0.003 0.000 0.984 311 R CB 0.060 30.358 30.300 -0.004 0.000 0.884 311 R HN 0.472 nan 8.270 nan 0.000 0.447 312 S N -0.507 115.200 115.700 0.012 0.000 2.521 312 S HA 0.287 4.757 4.470 0.000 0.000 0.295 312 S C 0.514 175.141 174.600 0.045 0.000 1.098 312 S CA -0.707 57.502 58.200 0.014 0.000 0.999 312 S CB 1.356 64.557 63.200 0.002 0.000 1.034 312 S HN -0.045 nan 8.310 nan 0.000 0.483 313 M N 4.523 124.167 119.600 0.072 0.000 2.502 313 M HA 0.180 4.660 4.480 0.000 0.000 0.243 313 M C 1.466 177.913 176.300 0.245 0.000 1.130 313 M CA 0.480 55.885 55.300 0.174 0.000 1.055 313 M CB -1.088 31.681 32.600 0.282 0.000 1.457 313 M HN 0.673 nan 8.290 nan 0.000 0.488 314 L N 0.636 121.912 121.223 0.087 0.000 2.013 314 L HA -0.216 4.124 4.340 0.000 0.000 0.212 314 L C -0.386 176.567 176.870 0.139 0.000 1.073 314 L CA 1.775 56.650 54.840 0.059 0.000 0.753 314 L CB -2.405 39.633 42.059 -0.035 0.000 0.890 314 L HN 0.183 nan 8.230 nan 0.000 0.432 315 P HA -0.178 nan 4.420 nan 0.000 0.216 315 P C 1.833 179.195 177.300 0.103 0.000 1.150 315 P CA 1.561 64.711 63.100 0.083 0.000 0.837 315 P CB -0.002 31.731 31.700 0.055 0.000 0.786 316 I N -2.629 118.018 120.570 0.128 0.000 2.252 316 I HA -0.259 3.911 4.170 0.000 0.000 0.245 316 I C 2.275 178.443 176.117 0.085 0.000 1.102 316 I CA 1.475 62.826 61.300 0.085 0.000 1.385 316 I CB -0.706 37.326 38.000 0.054 0.000 1.064 316 I HN -0.099 nan 8.210 nan 0.000 0.414 317 Y N 1.083 121.399 120.300 0.026 0.000 2.165 317 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 317 Y C 2.762 178.680 175.900 0.031 0.000 1.155 317 Y CA 1.450 59.569 58.100 0.033 0.000 1.164 317 Y CB -0.422 38.051 38.460 0.022 0.000 0.978 317 Y HN 0.014 nan 8.280 nan 0.000 0.513 318 R N -0.142 120.472 120.500 0.190 0.000 2.081 318 R HA -0.210 4.130 4.340 0.000 0.000 0.235 318 R C 2.244 178.592 176.300 0.080 0.000 1.131 318 R CA 1.694 57.862 56.100 0.114 0.000 0.960 318 R CB -0.339 30.011 30.300 0.082 0.000 0.856 318 R HN 0.450 nan 8.270 nan 0.000 0.436 319 E N 0.963 121.204 120.200 0.067 0.000 2.031 319 E HA -0.188 4.162 4.350 0.000 0.000 0.193 319 E C 1.955 178.576 176.600 0.036 0.000 0.994 319 E CA 1.088 57.514 56.400 0.044 0.000 0.800 319 E CB -0.009 29.711 29.700 0.034 0.000 0.752 319 E HN 0.266 nan 8.360 nan 0.000 0.447 320 L N 0.565 121.803 121.223 0.024 0.000 2.201 320 L HA -0.120 4.220 4.340 0.000 0.000 0.212 320 L C 2.513 179.406 176.870 0.038 0.000 1.105 320 L CA 0.567 55.414 54.840 0.011 0.000 0.775 320 L CB -0.275 41.762 42.059 -0.036 0.000 0.913 320 L HN 0.265 nan 8.230 nan 0.000 0.440 321 I N 0.047 120.654 120.570 0.063 0.000 2.252 321 I HA -0.234 3.936 4.170 0.000 0.000 0.245 321 I C 2.793 178.950 176.117 0.067 0.000 1.102 321 I CA 1.038 62.388 61.300 0.084 0.000 1.385 321 I CB -0.292 37.774 38.000 0.110 0.000 1.064 321 I HN 0.182 nan 8.210 nan 0.000 0.414 322 A N 0.680 123.535 122.820 0.057 0.000 1.933 322 A HA -0.140 4.180 4.320 0.000 0.000 0.218 322 A C 2.409 180.016 177.584 0.039 0.000 1.175 322 A CA 1.677 53.742 52.037 0.046 0.000 0.628 322 A CB -0.728 18.296 19.000 0.040 0.000 0.814 322 A HN 0.425 nan 8.150 nan 0.000 0.444 323 A N -1.264 121.577 122.820 0.035 0.000 2.216 323 A HA 0.418 4.738 4.320 0.000 0.000 0.214 323 A C 1.568 179.170 177.584 0.030 0.000 1.160 323 A CA 1.401 53.455 52.037 0.027 0.000 0.725 323 A CB -1.341 17.672 19.000 0.021 0.000 0.784 323 A HN 2.162 nan 8.150 nan 0.000 0.472 329 R N 1.525 122.075 120.500 0.085 0.000 2.267 329 R HA 0.636 4.976 4.340 0.000 0.000 0.319 329 R C -1.264 175.214 176.300 0.297 0.000 1.067 329 R CA -0.056 56.139 56.100 0.159 0.000 0.936 329 R CB 0.418 30.718 30.300 0.001 0.000 1.006 329 R HN 0.482 nan 8.270 nan 0.000 0.452 330 I N 5.256 126.083 120.570 0.428 0.000 2.439 330 I HA 0.311 4.481 4.170 0.000 0.000 0.285 330 I C -1.163 175.369 176.117 0.692 0.000 1.021 330 I CA -0.704 60.870 61.300 0.456 0.000 1.091 330 I CB 1.303 39.464 38.000 0.268 0.000 1.242 330 I HN 0.529 nan 8.210 nan 0.000 0.439 331 W N 5.614 127.088 121.300 0.291 0.000 2.702 331 W HA 0.665 5.325 4.660 -0.000 0.000 0.331 331 W C -0.827 175.803 176.519 0.184 0.000 1.049 331 W CA -0.915 56.573 57.345 0.239 0.000 1.230 331 W CB 1.805 31.411 29.460 0.244 0.000 1.408 331 W HN -0.033 nan 8.180 nan 0.000 0.492 332 V N 5.380 125.515 119.914 0.368 0.000 2.540 332 V HA 0.550 4.670 4.120 0.000 0.000 0.302 332 V C -0.520 175.749 176.094 0.291 0.000 1.035 332 V CA -0.874 61.585 62.300 0.265 0.000 0.873 332 V CB 0.946 32.884 31.823 0.191 0.000 0.992 332 V HN 0.302 nan 8.190 nan 0.000 0.428 333 F N 2.057 122.061 119.950 0.091 0.000 2.631 333 F HA 0.933 5.460 4.527 0.000 0.000 0.328 333 F C -0.266 175.576 175.800 0.069 0.000 1.067 333 F CA -1.278 56.770 58.000 0.079 0.000 0.969 333 F CB 2.153 41.203 39.000 0.083 0.000 1.332 333 F HN 0.373 nan 8.300 nan 0.000 0.490 334 S N 0.326 116.179 115.700 0.255 0.000 2.626 334 S HA 0.565 5.035 4.470 0.000 0.000 0.275 334 S C -0.648 174.083 174.600 0.219 0.000 1.175 334 S CA -0.273 57.998 58.200 0.118 0.000 0.982 334 S CB 0.703 63.964 63.200 0.101 0.000 1.093 334 S HN 1.401 nan 8.310 nan 0.000 0.472 335 G N 2.805 111.713 108.800 0.181 0.000 2.356 335 G HA2 0.288 4.248 3.960 0.000 0.000 0.273 335 G HA3 0.288 4.248 3.960 0.000 0.000 0.273 335 G C 0.639 175.609 174.900 0.116 0.000 1.213 335 G CA -0.170 45.032 45.100 0.170 0.000 0.955 335 G HN 0.851 nan 8.290 nan 0.000 0.454 336 D N 0.774 121.248 120.400 0.124 0.000 2.363 336 D HA -0.112 4.528 4.640 0.000 0.000 0.226 336 D C 1.686 178.011 176.300 0.042 0.000 1.020 336 D CA 0.858 54.914 54.000 0.094 0.000 0.892 336 D CB -0.016 40.862 40.800 0.130 0.000 0.900 336 D HN 0.368 nan 8.370 nan 0.000 0.531 337 T N -3.891 110.672 114.554 0.014 0.000 3.129 337 T HA 0.115 4.465 4.350 0.000 0.000 0.267 337 T C 0.108 174.787 174.700 -0.034 0.000 1.018 337 T CA -0.699 61.384 62.100 -0.028 0.000 0.903 337 T CB -0.038 68.788 68.868 -0.069 0.000 1.067 337 T HN -0.063 nan 8.240 nan 0.000 0.549 338 D N 1.101 121.508 120.400 0.012 0.000 2.304 338 D HA 0.576 5.216 4.640 0.000 0.000 0.250 338 D C 0.854 177.176 176.300 0.036 0.000 1.107 338 D CA -0.288 53.740 54.000 0.048 0.000 0.885 338 D CB 1.371 42.261 40.800 0.151 0.000 1.192 338 D HN 0.178 nan 8.370 nan 0.000 0.436 339 A N 2.942 125.770 122.820 0.014 0.000 2.343 339 A HA 0.169 4.489 4.320 0.000 0.000 0.223 339 A C 1.757 179.342 177.584 0.002 0.000 1.214 339 A CA -0.045 51.994 52.037 0.004 0.000 0.900 339 A CB 0.147 19.140 19.000 -0.013 0.000 0.942 339 A HN 0.458 nan 8.150 nan 0.000 0.507 340 V N -0.558 119.353 119.914 -0.005 0.000 2.302 340 V HA -0.054 4.066 4.120 0.000 0.000 0.243 340 V C 0.833 176.949 176.094 0.035 0.000 1.036 340 V CA 1.580 63.856 62.300 -0.040 0.000 1.020 340 V CB -0.079 31.612 31.823 -0.221 0.000 0.657 340 V HN 0.211 nan 8.190 nan 0.000 0.453 341 V N 2.917 122.906 119.914 0.125 0.000 2.383 341 V HA 0.331 4.451 4.120 0.000 0.000 0.261 341 V C -2.421 173.720 176.094 0.078 0.000 0.987 341 V CA -1.363 60.996 62.300 0.099 0.000 0.853 341 V CB 0.828 32.721 31.823 0.117 0.000 1.095 341 V HN 0.363 nan 8.190 nan 0.000 0.461 342 P HA 0.152 nan 4.420 nan 0.000 0.274 342 P C 1.063 178.385 177.300 0.036 0.000 1.246 342 P CA -0.409 62.719 63.100 0.046 0.000 0.795 342 P CB 1.518 33.237 31.700 0.031 0.000 1.006 343 L N 2.240 123.486 121.223 0.037 0.000 2.021 343 L HA -0.218 4.122 4.340 0.000 0.000 0.215 343 L C 2.058 178.930 176.870 0.004 0.000 1.074 343 L CA 2.610 57.475 54.840 0.042 0.000 0.760 343 L CB -1.877 40.219 42.059 0.061 0.000 0.889 343 L HN 0.393 nan 8.230 nan 0.000 0.433 344 T N -0.129 114.411 114.554 -0.023 0.000 2.803 344 T HA -0.163 4.187 4.350 0.000 0.000 0.269 344 T C 1.930 176.644 174.700 0.023 0.000 1.052 344 T CA 1.255 63.312 62.100 -0.072 0.000 1.136 344 T CB -0.667 68.174 68.868 -0.045 0.000 0.864 344 T HN 0.574 nan 8.240 nan 0.000 0.467 345 A N 1.719 124.585 122.820 0.076 0.000 1.865 345 A HA -0.156 4.164 4.320 0.000 0.000 0.217 345 A C 2.598 180.223 177.584 0.069 0.000 1.191 345 A CA 2.180 54.279 52.037 0.103 0.000 0.623 345 A CB -1.391 17.644 19.000 0.059 0.000 0.826 345 A HN 0.468 nan 8.150 nan 0.000 0.444 346 T N -0.264 114.307 114.554 0.028 0.000 2.746 346 T HA -0.148 4.202 4.350 0.000 0.000 0.267 346 T C 2.032 176.734 174.700 0.002 0.000 1.039 346 T CA 1.544 63.649 62.100 0.008 0.000 1.142 346 T CB -0.265 68.614 68.868 0.017 0.000 0.866 346 T HN 0.500 nan 8.240 nan 0.000 0.444 347 R N -0.192 120.297 120.500 -0.019 0.000 2.073 347 R HA -0.081 4.259 4.340 0.000 0.000 0.234 347 R C 2.301 178.545 176.300 -0.094 0.000 1.134 347 R CA 1.466 57.517 56.100 -0.082 0.000 0.952 347 R CB -0.466 29.698 30.300 -0.226 0.000 0.850 347 R HN 0.415 nan 8.270 nan 0.000 0.433 348 Y N 0.748 121.017 120.300 -0.052 0.000 2.200 348 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 348 Y C 2.724 178.577 175.900 -0.078 0.000 1.137 348 Y CA 1.058 59.121 58.100 -0.061 0.000 1.163 348 Y CB -0.361 38.065 38.460 -0.057 0.000 0.988 348 Y HN -0.012 nan 8.280 nan 0.000 0.518 349 S N -0.056 115.693 115.700 0.081 0.000 2.353 349 S HA -0.165 4.305 4.470 0.000 0.000 0.222 349 S C 1.978 176.510 174.600 -0.113 0.000 1.035 349 S CA 1.372 59.552 58.200 -0.033 0.000 1.025 349 S CB -0.402 62.758 63.200 -0.067 0.000 0.902 349 S HN 0.254 nan 8.310 nan 0.000 0.440 350 I N 1.788 122.278 120.570 -0.132 0.000 2.286 350 I HA -0.109 4.061 4.170 0.000 0.000 0.248 350 I C 2.649 178.639 176.117 -0.212 0.000 1.115 350 I CA 1.246 62.415 61.300 -0.217 0.000 1.392 350 I CB -2.103 35.776 38.000 -0.202 0.000 1.065 350 I HN 0.342 nan 8.210 nan 0.000 0.418 351 G N 0.965 109.698 108.800 -0.112 0.000 2.469 351 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 351 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 351 G C 1.770 176.639 174.900 -0.052 0.000 1.150 351 G CA 0.961 46.025 45.100 -0.059 0.000 0.763 351 G HN 0.495 nan 8.290 nan 0.000 0.561 352 A N -0.267 122.526 122.820 -0.045 0.000 2.178 352 A HA 0.286 4.606 4.320 0.000 0.000 0.218 352 A C 1.440 178.986 177.584 -0.064 0.000 1.157 352 A CA 0.410 52.421 52.037 -0.045 0.000 0.689 352 A CB -0.207 18.765 19.000 -0.047 0.000 0.787 352 A HN 0.372 nan 8.150 nan 0.000 0.465 363 L N 0.997 122.191 121.223 -0.048 0.000 2.453 363 L HA 0.456 4.796 4.340 0.000 0.000 0.261 363 L C -1.695 175.273 176.870 0.163 0.000 1.179 363 L CA -1.876 52.985 54.840 0.036 0.000 0.813 363 L CB 0.271 42.334 42.059 0.007 0.000 1.110 363 L HN -0.049 nan 8.230 nan 0.000 0.466 364 P HA 0.178 nan 4.420 nan 0.000 0.277 364 P C -0.753 176.705 177.300 0.262 0.000 1.240 364 P CA -0.383 62.827 63.100 0.184 0.000 0.798 364 P CB 0.732 32.504 31.700 0.119 0.000 0.979 365 T N 1.249 115.904 114.554 0.169 0.000 2.837 365 T HA 0.302 4.652 4.350 0.000 0.000 0.285 365 T C 1.127 175.829 174.700 0.003 0.000 0.984 365 T CA -0.061 62.054 62.100 0.024 0.000 1.049 365 T CB 0.607 69.448 68.868 -0.044 0.000 0.947 365 T HN 0.356 nan 8.240 nan 0.000 0.472 366 T N 0.983 115.514 114.554 -0.037 0.000 3.042 366 T HA 0.136 4.486 4.350 0.000 0.000 0.245 366 T C 0.578 175.259 174.700 -0.031 0.000 1.029 366 T CA 0.182 62.274 62.100 -0.013 0.000 1.120 366 T CB 0.374 69.248 68.868 0.010 0.000 0.917 366 T HN 0.555 nan 8.240 nan 0.000 0.467 367 T N 1.983 116.502 114.554 -0.059 0.000 2.965 367 T HA 0.482 4.832 4.350 0.000 0.000 0.306 367 T C -0.412 174.296 174.700 0.014 0.000 0.991 367 T CA -0.520 61.566 62.100 -0.022 0.000 1.001 367 T CB 1.963 70.819 68.868 -0.021 0.000 0.984 367 T HN 0.129 nan 8.240 nan 0.000 0.446 368 S N 2.631 118.364 115.700 0.054 0.000 2.576 368 S HA 0.152 4.622 4.470 0.000 0.000 0.272 368 S C 0.240 175.004 174.600 0.274 0.000 1.352 368 S CA -0.591 57.679 58.200 0.117 0.000 1.021 368 S CB 0.265 63.536 63.200 0.119 0.000 0.887 368 S HN 0.679 nan 8.310 nan 0.000 0.542 369 W N 5.609 126.948 121.300 0.066 0.000 2.568 369 W HA -0.023 4.637 4.660 -0.000 0.000 0.343 369 W C -0.950 175.728 176.519 0.265 0.000 1.097 369 W CA 0.491 57.899 57.345 0.105 0.000 1.171 369 W CB -0.548 28.937 29.460 0.041 0.000 1.142 369 W HN 0.656 nan 8.180 nan 0.000 0.569 370 Y N 5.175 125.447 120.300 -0.046 0.000 2.562 370 Y HA 0.651 5.201 4.550 0.000 0.000 0.345 370 Y C -2.684 173.187 175.900 -0.049 0.000 1.045 370 Y CA -3.567 54.575 58.100 0.069 0.000 1.028 370 Y CB 1.026 39.511 38.460 0.042 0.000 1.297 370 Y HN 0.065 nan 8.280 nan 0.000 0.463 371 P HA 0.106 nan 4.420 nan 0.000 0.281 371 P C -0.959 176.123 177.300 -0.363 0.000 1.252 371 P CA 0.106 62.803 63.100 -0.672 0.000 0.778 371 P CB 0.602 32.002 31.700 -0.501 0.000 0.895 372 W N 3.915 124.780 121.300 -0.725 0.000 2.578 372 W HA 0.542 5.202 4.660 -0.000 0.000 0.346 372 W C -1.965 174.207 176.519 -0.577 0.000 1.075 372 W CA -1.038 56.080 57.345 -0.378 0.000 1.233 372 W CB 0.176 29.420 29.460 -0.360 0.000 1.358 372 W HN 0.288 nan 8.180 nan 0.000 0.574 373 Y N 1.257 121.586 120.300 0.049 0.000 2.485 373 Y HA 0.177 4.727 4.550 0.000 0.000 0.345 373 Y C 0.447 176.399 175.900 0.088 0.000 0.998 373 Y CA -0.412 57.634 58.100 -0.090 0.000 1.059 373 Y CB 2.076 40.507 38.460 -0.048 0.000 1.234 373 Y HN 0.465 nan 8.280 nan 0.000 0.461 374 D N -0.301 120.172 120.400 0.122 0.000 2.563 374 D HA -0.012 4.628 4.640 0.000 0.000 0.237 374 D C 1.095 177.467 176.300 0.121 0.000 1.282 374 D CA 0.250 54.351 54.000 0.168 0.000 0.816 374 D CB 0.452 41.332 40.800 0.134 0.000 1.066 374 D HN 0.448 nan 8.370 nan 0.000 0.501 375 Q N -0.235 119.620 119.800 0.091 0.000 2.596 375 Q HA -0.224 4.116 4.340 0.000 0.000 0.220 375 Q C 0.440 176.558 176.000 0.197 0.000 0.983 375 Q CA 1.279 57.140 55.803 0.097 0.000 0.912 375 Q CB -1.769 26.986 28.738 0.029 0.000 0.951 375 Q HN 0.746 nan 8.270 nan 0.000 0.533 376 E N -0.841 119.430 120.200 0.117 0.000 2.204 376 E HA 0.556 4.906 4.350 0.000 0.000 0.276 376 E C -0.803 175.623 176.600 -0.291 0.000 0.974 376 E CA -0.966 55.418 56.400 -0.027 0.000 0.815 376 E CB 1.831 31.476 29.700 -0.093 0.000 1.119 376 E HN 0.030 nan 8.360 nan 0.000 0.393 377 V N 3.833 123.375 119.914 -0.620 0.000 2.450 377 V HA 0.106 4.226 4.120 0.000 0.000 0.281 377 V C 1.267 176.684 176.094 -1.128 0.000 1.019 377 V CA 1.109 62.673 62.300 -1.226 0.000 1.062 377 V CB 0.680 31.847 31.823 -1.093 0.000 0.979 377 V HN 1.002 nan 8.190 nan 0.000 0.477 378 G N 3.131 110.960 108.800 -1.620 0.000 2.683 378 G HA2 0.521 4.481 3.960 0.000 0.000 0.213 378 G HA3 0.521 4.481 3.960 0.000 0.000 0.213 378 G C 0.586 174.521 174.900 -1.608 0.000 1.142 378 G CA 0.674 44.727 45.100 -1.744 0.000 0.793 378 G HN 1.226 nan 8.290 nan 0.000 0.534 379 G N -1.827 105.809 108.800 -1.939 0.000 2.368 379 G HA2 0.272 4.232 3.960 0.000 0.000 0.269 379 G HA3 0.272 4.232 3.960 0.000 0.000 0.269 379 G C -1.684 172.401 174.900 -1.358 0.000 1.291 379 G CA -0.895 43.584 45.100 -1.034 0.000 0.903 379 G HN 0.078 nan 8.290 nan 0.000 0.483 380 W N -0.417 120.673 121.300 -0.349 0.000 2.902 380 W HA 0.789 5.449 4.660 -0.000 0.000 0.346 380 W C -0.118 175.964 176.519 -0.728 0.000 1.139 380 W CA -0.402 56.565 57.345 -0.630 0.000 1.139 380 W CB 2.158 30.992 29.460 -1.043 0.000 1.439 380 W HN 0.797 nan 8.180 nan 0.000 0.558 381 S N 0.658 115.775 115.700 -0.972 0.000 2.541 381 S HA 0.413 4.883 4.470 0.000 0.000 0.271 381 S C -1.552 172.583 174.600 -0.774 0.000 1.133 381 S CA -0.455 57.203 58.200 -0.903 0.000 0.876 381 S CB 2.186 64.893 63.200 -0.822 0.000 1.105 381 S HN 0.447 nan 8.310 nan 0.000 0.470 382 Q N 2.506 122.052 119.800 -0.424 0.000 2.323 382 Q HA 0.710 5.050 4.340 0.000 0.000 0.271 382 Q C -1.961 173.858 176.000 -0.302 0.000 1.048 382 Q CA -0.688 54.976 55.803 -0.232 0.000 0.792 382 Q CB 1.920 30.608 28.738 -0.084 0.000 1.280 382 Q HN 0.533 nan 8.270 nan 0.000 0.441 383 V N 4.679 124.422 119.914 -0.285 0.000 2.384 383 V HA 0.451 4.571 4.120 0.000 0.000 0.287 383 V C -0.984 174.920 176.094 -0.317 0.000 1.020 383 V CA -0.519 61.650 62.300 -0.217 0.000 0.850 383 V CB 0.564 32.342 31.823 -0.075 0.000 0.987 383 V HN 0.715 nan 8.190 nan 0.000 0.436 384 Y N 1.781 122.096 120.300 0.026 0.000 2.596 384 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 384 Y C 0.646 176.576 175.900 0.051 0.000 1.167 384 Y CA -1.113 57.015 58.100 0.047 0.000 1.246 384 Y CB 1.079 39.570 38.460 0.052 0.000 1.347 384 Y HN 0.402 nan 8.280 nan 0.000 0.515 385 K N 1.026 121.578 120.400 0.253 0.000 2.278 385 K HA 0.311 4.631 4.320 0.000 0.000 0.289 385 K C 0.494 177.194 176.600 0.167 0.000 1.080 385 K CA 0.994 57.379 56.287 0.164 0.000 0.934 385 K CB -0.633 31.943 32.500 0.128 0.000 1.093 385 K HN 0.999 nan 8.250 nan 0.000 0.459 386 G N 3.204 112.100 108.800 0.161 0.000 2.201 386 G HA2 -0.210 3.750 3.960 0.000 0.000 0.212 386 G HA3 -0.210 3.750 3.960 0.000 0.000 0.212 386 G C -0.400 174.619 174.900 0.200 0.000 0.994 386 G CA 0.058 45.255 45.100 0.161 0.000 0.644 386 G HN 0.586 nan 8.290 nan 0.000 0.508 387 L N 0.226 121.584 121.223 0.224 0.000 2.612 387 L HA 0.726 5.066 4.340 0.000 0.000 0.256 387 L C -1.140 175.837 176.870 0.179 0.000 0.949 387 L CA -0.471 54.508 54.840 0.231 0.000 0.867 387 L CB 2.053 44.235 42.059 0.206 0.000 1.417 387 L HN 0.055 nan 8.230 nan 0.000 0.414 388 T N 4.073 118.602 114.554 -0.043 0.000 2.807 388 T HA 0.604 4.954 4.350 0.000 0.000 0.279 388 T C -1.182 173.383 174.700 -0.225 0.000 0.993 388 T CA -0.282 61.591 62.100 -0.378 0.000 0.970 388 T CB 1.490 69.556 68.868 -1.337 0.000 0.950 388 T HN 0.417 nan 8.240 nan 0.000 0.441 389 L N 5.018 126.186 121.223 -0.092 0.000 2.322 389 L HA 0.820 5.160 4.340 0.000 0.000 0.281 389 L C -1.275 175.516 176.870 -0.132 0.000 1.014 389 L CA -0.504 54.348 54.840 0.020 0.000 0.815 389 L CB 1.344 43.554 42.059 0.251 0.000 1.247 389 L HN 0.451 nan 8.230 nan 0.000 0.421 390 V N 3.556 123.448 119.914 -0.036 0.000 2.686 390 V HA 0.667 4.787 4.120 0.000 0.000 0.306 390 V C -0.312 175.869 176.094 0.145 0.000 1.065 390 V CA -0.434 61.824 62.300 -0.069 0.000 0.894 390 V CB 2.014 33.770 31.823 -0.112 0.000 1.004 390 V HN 0.904 nan 8.190 nan 0.000 0.424 391 S N 3.409 119.218 115.700 0.183 0.000 2.593 391 S HA 0.825 5.295 4.470 0.000 0.000 0.297 391 S C -0.808 174.029 174.600 0.395 0.000 1.112 391 S CA -0.700 57.686 58.200 0.309 0.000 1.043 391 S CB 1.952 65.368 63.200 0.361 0.000 1.054 391 S HN 0.513 nan 8.310 nan 0.000 0.516 392 V N 3.033 123.150 119.914 0.340 0.000 2.326 392 V HA 0.443 4.563 4.120 0.000 0.000 0.281 392 V C 0.468 176.668 176.094 0.177 0.000 1.015 392 V CA -0.786 61.691 62.300 0.296 0.000 0.823 392 V CB 0.921 32.929 31.823 0.309 0.000 1.009 392 V HN 0.993 nan 8.190 nan 0.000 0.436 393 R N 3.519 124.060 120.500 0.069 0.000 2.480 393 R HA 0.321 4.661 4.340 0.000 0.000 0.303 393 R C 1.313 177.637 176.300 0.040 0.000 0.985 393 R CA 1.366 57.510 56.100 0.073 0.000 1.051 393 R CB 0.020 30.262 30.300 -0.097 0.000 0.935 393 R HN 1.148 nan 8.270 nan 0.000 0.410 394 G N 2.121 110.955 108.800 0.057 0.000 2.168 394 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 394 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 394 G C -0.037 174.856 174.900 -0.011 0.000 0.977 394 G CA 0.205 45.310 45.100 0.009 0.000 0.659 394 G HN 0.891 nan 8.290 nan 0.000 0.533 395 A N -0.103 122.737 122.820 0.034 0.000 2.306 395 A HA 0.871 5.191 4.320 0.000 0.000 0.314 395 A C 1.046 178.616 177.584 -0.024 0.000 1.164 395 A CA 0.785 52.851 52.037 0.048 0.000 0.822 395 A CB 1.005 20.093 19.000 0.146 0.000 1.130 395 A HN 1.544 nan 8.150 nan 0.000 0.496 396 G N -0.568 108.120 108.800 -0.187 0.000 2.509 396 G HA2 0.312 4.272 3.960 0.000 0.000 0.269 396 G HA3 0.312 4.272 3.960 0.000 0.000 0.269 396 G C 0.782 175.759 174.900 0.127 0.000 1.416 396 G CA 0.338 45.352 45.100 -0.142 0.000 1.052 396 G HN 0.949 nan 8.290 nan 0.000 0.542 397 H N -0.435 118.668 119.070 0.055 0.000 2.321 397 H HA -0.077 4.479 4.556 0.000 0.000 0.295 397 H C 0.875 176.283 175.328 0.135 0.000 1.102 397 H CA 1.885 57.981 56.048 0.080 0.000 1.266 397 H CB 0.131 29.933 29.762 0.066 0.000 1.363 397 H HN 0.440 nan 8.280 nan 0.000 0.492 398 E N 0.216 120.596 120.200 0.300 0.000 1.998 398 E HA 0.078 4.428 4.350 0.000 0.000 0.257 398 E C 0.970 177.718 176.600 0.246 0.000 1.038 398 E CA -0.260 56.270 56.400 0.218 0.000 0.869 398 E CB 1.211 31.038 29.700 0.211 0.000 1.135 398 E HN 0.208 nan 8.360 nan 0.000 0.430 399 V N 3.980 124.029 119.914 0.224 0.000 2.287 399 V HA -0.208 3.912 4.120 0.000 0.000 0.248 399 V C -0.955 175.230 176.094 0.151 0.000 1.053 399 V CA 1.731 64.172 62.300 0.235 0.000 1.027 399 V CB -0.996 31.028 31.823 0.335 0.000 0.646 399 V HN 0.524 nan 8.190 nan 0.000 0.447 400 P HA -0.067 nan 4.420 nan 0.000 0.230 400 P C 1.585 178.904 177.300 0.030 0.000 1.158 400 P CA 0.807 63.932 63.100 0.041 0.000 0.769 400 P CB 0.074 31.773 31.700 -0.002 0.000 0.807 401 L N -1.286 119.946 121.223 0.015 0.000 2.130 401 L HA 0.006 4.346 4.340 0.000 0.000 0.200 401 L C 2.232 179.007 176.870 -0.159 0.000 1.075 401 L CA 1.939 56.728 54.840 -0.084 0.000 0.768 401 L CB -1.212 40.751 42.059 -0.160 0.000 0.933 401 L HN -0.011 nan 8.230 nan 0.000 0.451 402 H N -0.086 119.015 119.070 0.051 0.000 2.403 402 H HA 0.234 4.790 4.556 -0.000 0.000 0.298 402 H C 0.359 175.692 175.328 0.009 0.000 1.059 402 H CA 0.660 56.698 56.048 -0.018 0.000 1.363 402 H CB 0.404 30.130 29.762 -0.060 0.000 1.410 402 H HN 0.175 nan 8.280 nan 0.000 0.528 403 R N 0.891 121.482 120.500 0.152 0.000 2.738 403 R HA 0.163 4.503 4.340 0.000 0.000 0.280 403 R C -2.054 174.303 176.300 0.095 0.000 1.456 403 R CA -1.615 54.550 56.100 0.110 0.000 1.612 403 R CB 0.814 31.182 30.300 0.113 0.000 1.286 403 R HN 0.247 nan 8.270 nan 0.000 0.660 404 P HA -0.219 nan 4.420 nan 0.000 0.216 404 P C 1.285 178.628 177.300 0.071 0.000 1.153 404 P CA 1.131 64.267 63.100 0.061 0.000 0.858 404 P CB 0.410 32.139 31.700 0.049 0.000 0.789 405 R N 0.107 120.654 120.500 0.079 0.000 2.073 405 R HA -0.165 4.175 4.340 0.000 0.000 0.234 405 R C 2.468 178.848 176.300 0.134 0.000 1.134 405 R CA 1.707 57.863 56.100 0.094 0.000 0.952 405 R CB -0.492 29.857 30.300 0.082 0.000 0.850 405 R HN 0.062 nan 8.270 nan 0.000 0.433 406 Q N 0.084 119.981 119.800 0.162 0.000 2.124 406 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 406 Q C 2.026 178.155 176.000 0.217 0.000 0.977 406 Q CA 1.855 57.833 55.803 0.292 0.000 0.850 406 Q CB -0.238 28.680 28.738 0.300 0.000 0.901 406 Q HN 0.465 nan 8.270 nan 0.000 0.429 407 A N 0.361 123.252 122.820 0.118 0.000 1.908 407 A HA -0.176 4.144 4.320 0.000 0.000 0.218 407 A C 2.001 179.600 177.584 0.025 0.000 1.181 407 A CA 1.427 53.476 52.037 0.020 0.000 0.627 407 A CB -0.675 18.327 19.000 0.003 0.000 0.818 407 A HN 0.380 nan 8.150 nan 0.000 0.445 408 L N -0.233 121.039 121.223 0.082 0.000 2.093 408 L HA -0.059 4.281 4.340 0.000 0.000 0.208 408 L C 2.337 179.301 176.870 0.156 0.000 1.085 408 L CA 1.627 56.547 54.840 0.133 0.000 0.755 408 L CB -0.402 41.728 42.059 0.120 0.000 0.904 408 L HN 0.141 nan 8.230 nan 0.000 0.435 409 V N -0.300 119.699 119.914 0.140 0.000 2.343 409 V HA -0.269 3.851 4.120 0.000 0.000 0.247 409 V C 2.511 178.676 176.094 0.118 0.000 1.051 409 V CA 1.712 64.109 62.300 0.162 0.000 1.036 409 V CB -0.750 31.166 31.823 0.154 0.000 0.654 409 V HN 0.573 nan 8.190 nan 0.000 0.451 410 L N -0.167 121.032 121.223 -0.041 0.000 2.012 410 L HA -0.201 4.139 4.340 0.000 0.000 0.210 410 L C 2.197 179.117 176.870 0.083 0.000 1.073 410 L CA 2.294 57.078 54.840 -0.094 0.000 0.748 410 L CB -0.910 41.017 42.059 -0.221 0.000 0.891 410 L HN 0.301 nan 8.230 nan 0.000 0.431 411 F N 0.465 120.350 119.950 -0.107 0.000 2.134 411 F HA -0.187 4.340 4.527 0.000 0.000 0.299 411 F C 2.454 178.239 175.800 -0.024 0.000 1.097 411 F CA 1.933 59.891 58.000 -0.071 0.000 1.264 411 F CB -0.595 38.360 39.000 -0.075 0.000 1.001 411 F HN 0.297 nan 8.300 nan 0.000 0.479 412 Q N -1.263 118.499 119.800 -0.063 0.000 2.096 412 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 412 Q C 2.162 177.968 176.000 -0.324 0.000 0.982 412 Q CA 2.177 57.825 55.803 -0.257 0.000 0.850 412 Q CB -0.568 28.075 28.738 -0.159 0.000 0.901 412 Q HN 0.487 nan 8.270 nan 0.000 0.422 413 Y N -0.600 119.592 120.300 -0.181 0.000 2.200 413 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 413 Y C 2.012 177.642 175.900 -0.449 0.000 1.137 413 Y CA 1.163 59.171 58.100 -0.153 0.000 1.163 413 Y CB -0.346 38.156 38.460 0.071 0.000 0.988 413 Y HN 0.151 nan 8.280 nan 0.000 0.518 414 F N 0.432 119.886 119.950 -0.827 0.000 2.069 414 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 414 F C 1.886 177.172 175.800 -0.856 0.000 1.113 414 F CA 1.580 58.656 58.000 -1.541 0.000 1.214 414 F CB -0.878 37.511 39.000 -1.019 0.000 0.978 414 F HN -0.062 nan 8.300 nan 0.000 0.474 415 L N 0.445 121.191 121.223 -0.795 0.000 2.129 415 L HA -0.256 4.084 4.340 0.000 0.000 0.212 415 L C 2.565 179.071 176.870 -0.606 0.000 1.087 415 L CA 1.903 56.274 54.840 -0.781 0.000 0.757 415 L CB -0.939 40.723 42.059 -0.661 0.000 0.896 415 L HN 0.456 nan 8.230 nan 0.000 0.434 416 Q N -0.113 119.384 119.800 -0.504 0.000 2.425 416 Q HA 0.075 4.415 4.340 0.000 0.000 0.204 416 Q C 1.273 177.110 176.000 -0.272 0.000 0.933 416 Q CA 0.698 56.285 55.803 -0.359 0.000 0.939 416 Q CB 0.242 28.781 28.738 -0.331 0.000 1.044 416 Q HN 0.354 nan 8.270 nan 0.000 0.513 417 G N 1.544 110.141 108.800 -0.339 0.000 2.198 417 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 417 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 417 G C -0.231 174.748 174.900 0.133 0.000 1.025 417 G CA 0.583 45.616 45.100 -0.111 0.000 0.769 417 G HN 0.257 nan 8.290 nan 0.000 0.507 418 K N 0.452 120.974 120.400 0.204 0.000 2.207 418 K HA 0.667 4.987 4.320 0.000 0.000 0.255 418 K C -2.214 174.728 176.600 0.571 0.000 0.941 418 K CA -2.419 54.058 56.287 0.316 0.000 0.825 418 K CB 1.631 34.260 32.500 0.215 0.000 1.119 418 K HN -0.003 nan 8.250 nan 0.000 0.430 419 P HA 0.075 nan 4.420 nan 0.000 0.269 419 P C -0.317 177.070 177.300 0.145 0.000 1.215 419 P CA -0.194 63.047 63.100 0.235 0.000 0.780 419 P CB 0.385 32.172 31.700 0.145 0.000 0.898 420 M N 2.834 122.383 119.600 -0.085 0.000 2.249 420 M HA 0.126 4.606 4.480 0.000 0.000 0.340 420 M C -1.992 174.223 176.300 -0.141 0.000 1.166 420 M CA -1.667 53.360 55.300 -0.455 0.000 1.115 420 M CB -0.876 31.267 32.600 -0.762 0.000 1.606 420 M HN 0.208 nan 8.290 nan 0.000 0.448 421 P HA 0.213 nan 4.420 nan 0.000 0.276 421 P C 0.157 177.620 177.300 0.271 0.000 1.230 421 P CA -0.224 62.892 63.100 0.026 0.000 0.776 421 P CB 0.406 32.102 31.700 -0.007 0.000 0.888 422 G N 2.217 111.147 108.800 0.218 0.000 2.653 422 G HA2 0.084 4.044 3.960 0.000 0.000 0.265 422 G HA3 0.084 4.044 3.960 0.000 0.000 0.265 422 G C 0.044 174.999 174.900 0.091 0.000 1.237 422 G CA -0.389 44.843 45.100 0.219 0.000 0.946 422 G HN 0.552 nan 8.290 nan 0.000 0.522 423 Q N 0.000 119.653 119.800 -0.244 0.000 2.315 423 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 423 Q CA 0.000 55.512 55.803 -0.485 0.000 1.022 423 Q CB 0.000 28.351 28.738 -0.645 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481