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 3cbz_1_A DATA FIRST_RESID 263 DATA SEQUENCE MNIITVTLNM EKYNFLGISI VGQSNERGDG GIYIGSIMKG GAVAADGRIE DATA SEQUENCE PGDMLLQVND MNFENMSNDD AVRVLRDIVH KPGPIVLTVA KSGGXSGNEV DATA SEQUENCE WIDGP 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 263 M HA 0.000 nan 4.480 nan 0.000 0.227 263 M C 0.000 176.305 176.300 0.009 0.000 1.140 263 M CA 0.000 55.310 55.300 0.016 0.000 0.988 263 M CB 0.000 32.615 32.600 0.025 0.000 1.302 264 N N 2.413 121.117 118.700 0.006 0.000 2.497 264 N HA 0.478 5.214 4.740 -0.005 0.000 0.268 264 N C -1.608 173.900 175.510 -0.003 0.000 1.171 264 N CA 0.352 53.402 53.050 0.001 0.000 0.948 264 N CB 0.595 39.082 38.487 -0.001 0.000 1.069 264 N HN 0.579 nan 8.380 nan 0.000 0.460 265 I N 4.444 125.009 120.570 -0.007 0.000 2.378 265 I HA 0.371 4.538 4.170 -0.005 0.000 0.291 265 I C 0.116 176.223 176.117 -0.016 0.000 0.992 265 I CA -0.928 60.364 61.300 -0.013 0.000 1.154 265 I CB 0.948 38.941 38.000 -0.012 0.000 1.315 265 I HN 0.490 nan 8.210 nan 0.000 0.448 266 I N 1.816 122.372 120.570 -0.023 0.000 2.730 266 I HA 0.645 4.812 4.170 -0.005 0.000 0.298 266 I C -0.858 175.238 176.117 -0.034 0.000 1.089 266 I CA -0.375 60.909 61.300 -0.026 0.000 1.041 266 I CB 2.532 40.516 38.000 -0.026 0.000 1.235 266 I HN 0.293 nan 8.210 nan 0.000 0.423 267 T N 4.446 118.981 114.554 -0.032 0.000 2.812 267 T HA 0.594 4.941 4.350 -0.005 0.000 0.282 267 T C -0.576 174.102 174.700 -0.037 0.000 0.990 267 T CA -0.446 61.632 62.100 -0.037 0.000 0.960 267 T CB 1.774 70.624 68.868 -0.029 0.000 0.948 267 T HN 0.433 nan 8.240 nan 0.000 0.438 268 V N 3.590 123.476 119.914 -0.047 0.000 2.487 268 V HA 0.448 4.565 4.120 -0.005 0.000 0.298 268 V C 0.191 176.257 176.094 -0.047 0.000 1.028 268 V CA -0.795 61.477 62.300 -0.048 0.000 0.860 268 V CB 2.044 33.830 31.823 -0.062 0.000 0.991 268 V HN 0.941 nan 8.190 nan 0.000 0.427 269 T N 6.719 121.252 114.554 -0.036 0.000 2.744 269 T HA 0.584 4.930 4.350 -0.005 0.000 0.291 269 T C -0.127 174.556 174.700 -0.028 0.000 0.957 269 T CA -0.174 61.908 62.100 -0.029 0.000 1.002 269 T CB 0.459 69.317 68.868 -0.017 0.000 0.919 269 T HN 0.330 nan 8.240 nan 0.000 0.468 270 L N 3.358 124.563 121.223 -0.031 0.000 2.357 270 L HA 0.452 4.789 4.340 -0.005 0.000 0.273 270 L C 0.891 177.768 176.870 0.012 0.000 1.080 270 L CA -0.951 53.873 54.840 -0.026 0.000 0.803 270 L CB 0.662 42.690 42.059 -0.051 0.000 1.174 270 L HN 0.480 nan 8.230 nan 0.000 0.443 271 N N 2.569 121.311 118.700 0.071 0.000 3.083 271 N HA 0.115 4.852 4.740 -0.005 0.000 0.260 271 N C 0.634 176.202 175.510 0.097 0.000 1.163 271 N CA -0.294 52.812 53.050 0.095 0.000 1.060 271 N CB 0.669 39.247 38.487 0.151 0.000 1.345 271 N HN 0.538 nan 8.380 nan 0.000 0.515 272 M N 0.612 120.230 119.600 0.031 0.000 2.175 272 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 272 M C 1.474 177.769 176.300 -0.008 0.000 1.063 272 M CA 1.135 56.443 55.300 0.013 0.000 1.119 272 M CB -0.752 31.842 32.600 -0.009 0.000 1.377 272 M HN 0.443 nan 8.290 nan 0.000 0.415 273 E N 0.269 120.453 120.200 -0.027 0.000 2.097 273 E HA -0.252 4.094 4.350 -0.005 0.000 0.196 273 E C 2.129 178.670 176.600 -0.098 0.000 1.000 273 E CA 1.577 57.949 56.400 -0.047 0.000 0.804 273 E CB -0.148 29.525 29.700 -0.045 0.000 0.740 273 E HN 0.490 nan 8.360 nan 0.000 0.454 274 K N -0.134 120.156 120.400 -0.183 0.000 2.044 274 K HA -0.102 4.215 4.320 -0.005 0.000 0.204 274 K C 1.565 177.903 176.600 -0.436 0.000 1.049 274 K CA 1.135 57.188 56.287 -0.390 0.000 0.945 274 K CB 0.040 32.137 32.500 -0.671 0.000 0.724 274 K HN 0.129 nan 8.250 nan 0.000 0.440 275 Y N 0.320 120.582 120.300 -0.063 0.000 2.497 275 Y HA 0.132 4.651 4.550 -0.053 0.000 0.265 275 Y C 0.758 176.623 175.900 -0.059 0.000 1.111 275 Y CA 0.021 58.060 58.100 -0.102 0.000 1.288 275 Y CB 0.597 38.930 38.460 -0.212 0.000 1.082 275 Y HN 0.205 nan 8.280 nan 0.000 0.536 276 N N -1.007 117.744 118.700 0.086 0.000 2.884 276 N HA -0.233 4.504 4.740 -0.005 0.000 0.210 276 N C -0.469 175.167 175.510 0.209 0.000 0.941 276 N CA 1.905 55.037 53.050 0.137 0.000 1.131 276 N CB -1.697 36.906 38.487 0.192 0.000 0.965 276 N HN 0.461 nan 8.380 nan 0.000 0.591 277 F N -1.845 118.119 119.950 0.023 0.000 2.626 277 F HA 0.666 5.201 4.527 0.013 0.000 0.311 277 F C 0.990 176.785 175.800 -0.010 0.000 1.088 277 F CA -1.191 56.800 58.000 -0.015 0.000 0.949 277 F CB 0.290 39.285 39.000 -0.007 0.000 1.322 277 F HN -0.176 nan 8.300 nan 0.000 0.461 278 L N 2.754 123.989 121.223 0.021 0.000 2.023 278 L HA 0.403 4.740 4.340 -0.005 0.000 0.205 278 L C 1.573 178.377 176.870 -0.110 0.000 1.073 278 L CA 2.178 56.968 54.840 -0.083 0.000 0.745 278 L CB -0.793 41.254 42.059 -0.019 0.000 0.900 278 L HN 1.344 nan 8.230 nan 0.000 0.435 279 G N 0.233 109.123 108.800 0.149 0.000 2.341 279 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.278 279 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.278 279 G C 0.012 174.962 174.900 0.085 0.000 1.111 279 G CA 0.429 45.669 45.100 0.233 0.000 0.982 279 G HN 0.719 nan 8.290 nan 0.000 0.502 280 I N -2.456 118.154 120.570 0.067 0.000 2.828 280 I HA 0.920 5.087 4.170 -0.005 0.000 0.302 280 I C 0.124 176.270 176.117 0.049 0.000 1.101 280 I CA -0.826 60.495 61.300 0.035 0.000 1.031 280 I CB 2.359 40.358 38.000 -0.002 0.000 1.231 280 I HN 0.386 nan 8.210 nan 0.000 0.427 281 S N 4.692 120.418 115.700 0.043 0.000 2.681 281 S HA 0.864 5.331 4.470 -0.005 0.000 0.299 281 S C -0.362 174.269 174.600 0.052 0.000 1.113 281 S CA -0.713 57.516 58.200 0.048 0.000 1.013 281 S CB 1.872 65.098 63.200 0.044 0.000 1.076 281 S HN 0.845 nan 8.310 nan 0.000 0.534 282 I N -0.663 119.945 120.570 0.064 0.000 2.785 282 I HA 0.902 5.069 4.170 -0.005 0.000 0.302 282 I C -0.781 175.388 176.117 0.087 0.000 1.069 282 I CA -1.457 59.892 61.300 0.081 0.000 1.045 282 I CB 2.088 40.145 38.000 0.095 0.000 1.236 282 I HN 0.679 nan 8.210 nan 0.000 0.429 283 V N 1.219 121.201 119.914 0.114 0.000 3.102 283 V HA 1.074 5.191 4.120 -0.005 0.000 0.312 283 V C 0.270 176.456 176.094 0.154 0.000 1.135 283 V CA 0.118 62.485 62.300 0.112 0.000 1.022 283 V CB 0.658 32.537 31.823 0.093 0.000 1.056 283 V HN 1.815 nan 8.190 nan 0.000 0.436 284 G N 1.273 110.148 108.800 0.125 0.000 2.660 284 G HA2 0.366 4.323 3.960 -0.005 0.000 0.215 284 G HA3 0.366 4.323 3.960 -0.005 0.000 0.215 284 G C -0.906 174.056 174.900 0.103 0.000 1.345 284 G CA 0.171 45.357 45.100 0.144 0.000 0.877 284 G HN 2.184 nan 8.290 nan 0.000 0.549 285 Q N -2.180 117.678 119.800 0.097 0.000 2.578 285 Q HA 0.660 4.997 4.340 -0.005 0.000 0.284 285 Q C -0.176 175.852 176.000 0.046 0.000 0.960 285 Q CA -0.110 55.725 55.803 0.053 0.000 0.809 285 Q CB 1.067 29.827 28.738 0.037 0.000 1.462 285 Q HN 1.973 nan 8.270 nan 0.000 0.392 286 S N -0.724 114.986 115.700 0.016 0.000 2.911 286 S HA 0.081 4.548 4.470 -0.005 0.000 0.261 286 S C 0.468 175.065 174.600 -0.006 0.000 1.021 286 S CA 0.248 58.453 58.200 0.009 0.000 1.222 286 S CB -0.258 62.942 63.200 0.000 0.000 1.171 286 S HN 0.683 nan 8.310 nan 0.000 0.669 287 N N 1.687 120.379 118.700 -0.013 0.000 2.424 287 N HA 0.051 4.788 4.740 -0.005 0.000 0.178 287 N C 0.028 175.532 175.510 -0.010 0.000 1.060 287 N CA 0.135 53.173 53.050 -0.021 0.000 0.901 287 N CB -0.023 38.445 38.487 -0.032 0.000 0.979 287 N HN 0.558 nan 8.380 nan 0.000 0.451 288 E N 0.765 120.964 120.200 -0.001 0.000 2.202 288 E HA 0.236 4.583 4.350 -0.005 0.000 0.272 288 E C -0.583 176.021 176.600 0.007 0.000 0.951 288 E CA -0.947 55.454 56.400 0.002 0.000 0.813 288 E CB 2.194 31.897 29.700 0.005 0.000 1.151 288 E HN 0.074 nan 8.360 nan 0.000 0.398 289 R N 0.601 121.104 120.500 0.005 0.000 2.538 289 R HA 0.024 4.361 4.340 -0.005 0.000 0.282 289 R C 0.799 177.106 176.300 0.012 0.000 1.009 289 R CA 1.572 57.676 56.100 0.008 0.000 1.063 289 R CB -0.118 30.185 30.300 0.006 0.000 0.945 289 R HN 0.870 nan 8.270 nan 0.000 0.414 290 G N 2.885 111.694 108.800 0.016 0.000 2.195 290 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.246 290 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.246 290 G C -0.234 174.683 174.900 0.027 0.000 0.984 290 G CA 0.147 45.258 45.100 0.019 0.000 0.633 290 G HN 0.660 nan 8.290 nan 0.000 0.525 291 D N 0.101 120.519 120.400 0.030 0.000 2.382 291 D HA 0.438 5.075 4.640 -0.005 0.000 0.240 291 D C 1.572 177.912 176.300 0.067 0.000 1.146 291 D CA 0.770 54.797 54.000 0.045 0.000 0.897 291 D CB 0.961 41.785 40.800 0.040 0.000 1.197 291 D HN 0.238 nan 8.370 nan 0.000 0.432 292 G N 0.340 109.200 108.800 0.100 0.000 2.777 292 G HA2 0.402 4.359 3.960 -0.005 0.000 0.211 292 G HA3 0.402 4.359 3.960 -0.005 0.000 0.211 292 G C 0.724 175.782 174.900 0.264 0.000 1.149 292 G CA 0.562 45.756 45.100 0.157 0.000 0.785 292 G HN 0.836 nan 8.290 nan 0.000 0.536 293 G N -0.825 108.092 108.800 0.194 0.000 2.423 293 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.684 293 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.684 293 G C -0.861 174.079 174.900 0.067 0.000 1.309 293 G CA -0.752 44.385 45.100 0.061 0.000 0.950 293 G HN 0.368 nan 8.290 nan 0.000 0.587 294 I N 0.656 121.150 120.570 -0.127 0.000 2.359 294 I HA 0.570 4.737 4.170 -0.005 0.000 0.294 294 I C -0.375 175.559 176.117 -0.305 0.000 0.987 294 I CA -0.667 60.611 61.300 -0.037 0.000 1.225 294 I CB 1.268 39.310 38.000 0.069 0.000 1.366 294 I HN 0.464 nan 8.210 nan 0.000 0.466 295 Y N 5.061 125.387 120.300 0.043 0.000 2.536 295 Y HA 0.447 4.995 4.550 -0.004 0.000 0.347 295 Y C 0.087 175.996 175.900 0.015 0.000 1.000 295 Y CA -1.142 56.971 58.100 0.022 0.000 1.051 295 Y CB 1.424 39.893 38.460 0.015 0.000 1.259 295 Y HN 0.218 nan 8.280 nan 0.000 0.468 296 I N 2.293 122.941 120.570 0.129 0.000 2.587 296 I HA 0.023 4.190 4.170 -0.005 0.000 0.284 296 I C 1.154 177.327 176.117 0.093 0.000 1.134 296 I CA 0.615 61.961 61.300 0.076 0.000 1.410 296 I CB 0.261 38.281 38.000 0.034 0.000 1.392 296 I HN 1.000 nan 8.210 nan 0.000 0.545 297 G N 5.607 114.449 108.800 0.071 0.000 2.473 297 G HA2 0.046 4.003 3.960 -0.005 0.000 0.212 297 G HA3 0.046 4.003 3.960 -0.005 0.000 0.212 297 G C 0.385 175.305 174.900 0.034 0.000 1.211 297 G CA 0.219 45.351 45.100 0.054 0.000 0.813 297 G HN 0.570 nan 8.290 nan 0.000 0.541 298 S N -1.126 114.592 115.700 0.030 0.000 2.588 298 S HA 0.658 5.125 4.470 -0.005 0.000 0.275 298 S C -1.266 173.346 174.600 0.019 0.000 1.130 298 S CA -0.487 57.726 58.200 0.021 0.000 0.855 298 S CB 2.178 65.391 63.200 0.022 0.000 1.116 298 S HN 0.201 nan 8.310 nan 0.000 0.472 299 I N 2.058 122.634 120.570 0.011 0.000 2.436 299 I HA 0.390 4.557 4.170 -0.005 0.000 0.289 299 I C -0.801 175.327 176.117 0.018 0.000 1.010 299 I CA -0.630 60.672 61.300 0.002 0.000 1.098 299 I CB 1.781 39.765 38.000 -0.027 0.000 1.266 299 I HN 0.479 nan 8.210 nan 0.000 0.434 300 M N 7.941 127.574 119.600 0.054 0.000 2.180 300 M HA 0.280 4.757 4.480 -0.005 0.000 0.358 300 M C -0.040 176.314 176.300 0.090 0.000 1.233 300 M CA -0.350 55.013 55.300 0.105 0.000 1.114 300 M CB 0.586 33.313 32.600 0.212 0.000 1.594 300 M HN 0.441 nan 8.290 nan 0.000 0.467 301 K N 3.397 123.844 120.400 0.077 0.000 2.436 301 K HA 0.423 4.740 4.320 -0.005 0.000 0.275 301 K C 0.707 177.375 176.600 0.113 0.000 0.999 301 K CA 0.396 56.712 56.287 0.048 0.000 0.980 301 K CB -0.255 32.269 32.500 0.040 0.000 0.919 301 K HN 1.009 nan 8.250 nan 0.000 0.484 302 G N 1.475 110.282 108.800 0.013 0.000 2.225 302 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.254 302 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.254 302 G C 0.456 175.228 174.900 -0.213 0.000 0.988 302 G CA -0.050 45.074 45.100 0.040 0.000 0.625 302 G HN 1.049 nan 8.290 nan 0.000 0.527 303 G N -0.871 107.608 108.800 -0.535 0.000 2.557 303 G HA2 0.684 4.641 3.960 -0.005 0.000 0.292 303 G HA3 0.684 4.641 3.960 -0.005 0.000 0.292 303 G C 1.284 175.741 174.900 -0.739 0.000 1.237 303 G CA 0.829 45.227 45.100 -1.170 0.000 0.978 303 G HN 1.213 nan 8.290 nan 0.000 0.498 304 A N -0.960 121.503 122.820 -0.594 0.000 1.930 304 A HA 0.030 4.347 4.320 -0.005 0.000 0.217 304 A C 2.480 179.835 177.584 -0.382 0.000 1.175 304 A CA 1.864 53.648 52.037 -0.422 0.000 0.627 304 A CB -0.561 18.347 19.000 -0.154 0.000 0.815 304 A HN 0.487 nan 8.150 nan 0.000 0.443 305 V N -0.169 119.566 119.914 -0.299 0.000 2.307 305 V HA -0.212 3.905 4.120 -0.005 0.000 0.245 305 V C 3.062 179.018 176.094 -0.229 0.000 1.045 305 V CA 1.833 64.003 62.300 -0.215 0.000 1.024 305 V CB -1.257 30.477 31.823 -0.149 0.000 0.651 305 V HN 0.601 nan 8.190 nan 0.000 0.449 306 A N 0.178 122.845 122.820 -0.254 0.000 1.883 306 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 306 A C 2.380 179.803 177.584 -0.268 0.000 1.186 306 A CA 2.254 54.161 52.037 -0.216 0.000 0.624 306 A CB -0.817 18.070 19.000 -0.188 0.000 0.822 306 A HN 0.588 nan 8.150 nan 0.000 0.444 307 A N -0.470 122.086 122.820 -0.439 0.000 2.014 307 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 307 A C 1.738 179.125 177.584 -0.328 0.000 1.163 307 A CA 1.901 53.641 52.037 -0.494 0.000 0.652 307 A CB -0.625 17.692 19.000 -1.138 0.000 0.808 307 A HN 0.640 nan 8.150 nan 0.000 0.449 308 D N -1.799 118.429 120.400 -0.286 0.000 2.117 308 D HA 0.109 4.746 4.640 -0.005 0.000 0.198 308 D C 1.510 177.728 176.300 -0.136 0.000 0.982 308 D CA 2.243 56.140 54.000 -0.171 0.000 0.828 308 D CB -0.124 40.591 40.800 -0.142 0.000 0.967 308 D HN 0.553 nan 8.370 nan 0.000 0.464 309 G N -0.215 108.502 108.800 -0.139 0.000 2.253 309 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.251 309 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.251 309 G C 1.360 176.210 174.900 -0.084 0.000 0.998 309 G CA 0.442 45.477 45.100 -0.109 0.000 0.621 309 G HN 0.378 nan 8.290 nan 0.000 0.524 310 R N -0.288 120.164 120.500 -0.079 0.000 2.210 310 R HA 0.366 4.703 4.340 -0.005 0.000 0.203 310 R C 1.107 177.374 176.300 -0.054 0.000 1.010 310 R CA 0.410 56.473 56.100 -0.061 0.000 1.008 310 R CB 0.205 30.471 30.300 -0.056 0.000 0.923 310 R HN 0.464 nan 8.270 nan 0.000 0.469 311 I N 1.216 121.748 120.570 -0.063 0.000 2.440 311 I HA 0.122 4.289 4.170 -0.005 0.000 0.294 311 I C -0.045 176.046 176.117 -0.044 0.000 0.995 311 I CA -0.102 61.166 61.300 -0.053 0.000 1.306 311 I CB 1.462 39.422 38.000 -0.066 0.000 1.407 311 I HN 0.010 nan 8.210 nan 0.000 0.501 312 E N 6.380 126.564 120.200 -0.025 0.000 2.369 312 E HA 0.405 4.752 4.350 -0.005 0.000 0.270 312 E C -2.519 174.083 176.600 0.003 0.000 0.909 312 E CA -2.027 54.364 56.400 -0.015 0.000 0.775 312 E CB 1.966 31.660 29.700 -0.010 0.000 1.270 312 E HN 0.294 nan 8.360 nan 0.000 0.445 313 P HA -0.051 nan 4.420 nan 0.000 0.265 313 P C 0.569 177.891 177.300 0.036 0.000 1.193 313 P CA 0.969 64.082 63.100 0.021 0.000 0.765 313 P CB 0.529 32.235 31.700 0.010 0.000 0.823 314 G N 2.014 110.857 108.800 0.072 0.000 2.195 314 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.246 314 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.246 314 G C -0.051 174.972 174.900 0.205 0.000 0.984 314 G CA -0.195 44.965 45.100 0.101 0.000 0.633 314 G HN 0.518 nan 8.290 nan 0.000 0.525 315 D N 0.449 120.931 120.400 0.136 0.000 2.399 315 D HA 0.359 4.996 4.640 -0.005 0.000 0.241 315 D C 0.833 177.193 176.300 0.098 0.000 1.133 315 D CA 0.156 54.219 54.000 0.105 0.000 0.890 315 D CB 0.731 41.545 40.800 0.022 0.000 1.201 315 D HN 0.364 nan 8.370 nan 0.000 0.432 316 M N 2.680 122.263 119.600 -0.030 0.000 2.144 316 M HA 0.164 4.640 4.480 -0.005 0.000 0.356 316 M C -0.986 175.164 176.300 -0.250 0.000 1.217 316 M CA -0.861 54.206 55.300 -0.389 0.000 1.087 316 M CB 0.695 33.072 32.600 -0.372 0.000 1.609 316 M HN 0.160 nan 8.290 nan 0.000 0.467 317 L N 6.470 127.536 121.223 -0.263 0.000 2.281 317 L HA 0.243 4.580 4.340 -0.005 0.000 0.285 317 L C -0.305 176.494 176.870 -0.118 0.000 1.074 317 L CA 0.559 55.291 54.840 -0.180 0.000 0.817 317 L CB 0.651 42.605 42.059 -0.175 0.000 1.168 317 L HN 0.926 nan 8.230 nan 0.000 0.434 318 L N 3.207 124.369 121.223 -0.101 0.000 2.445 318 L HA 0.312 4.649 4.340 -0.005 0.000 0.207 318 L C 0.396 177.287 176.870 0.034 0.000 1.053 318 L CA 0.119 54.944 54.840 -0.025 0.000 0.841 318 L CB 0.049 42.085 42.059 -0.038 0.000 1.074 318 L HN 0.592 nan 8.230 nan 0.000 0.479 319 Q N -0.315 119.448 119.800 -0.061 0.000 2.418 319 Q HA 0.508 4.844 4.340 -0.005 0.000 0.282 319 Q C -1.551 174.318 176.000 -0.219 0.000 1.044 319 Q CA -0.449 55.336 55.803 -0.030 0.000 0.813 319 Q CB 3.667 32.410 28.738 0.009 0.000 1.428 319 Q HN -0.182 nan 8.270 nan 0.000 0.402 320 V N 2.998 122.796 119.914 -0.194 0.000 2.407 320 V HA 0.323 4.439 4.120 -0.005 0.000 0.291 320 V C 0.088 176.172 176.094 -0.016 0.000 1.018 320 V CA -0.597 61.587 62.300 -0.193 0.000 0.842 320 V CB 1.090 32.729 31.823 -0.306 0.000 0.996 320 V HN 0.840 nan 8.190 nan 0.000 0.426 321 N N 3.943 122.626 118.700 -0.028 0.000 1.170 321 N HA -0.255 4.482 4.740 -0.005 0.000 0.121 321 N C 0.877 176.400 175.510 0.021 0.000 0.786 321 N CA 1.771 54.822 53.050 0.002 0.000 0.876 321 N CB -0.625 37.871 38.487 0.016 0.000 1.094 321 N HN 0.999 nan 8.380 nan 0.000 0.586 322 D N 0.399 120.820 120.400 0.036 0.000 2.340 322 D HA 0.017 4.654 4.640 -0.005 0.000 0.220 322 D C 0.215 176.555 176.300 0.066 0.000 1.039 322 D CA 0.401 54.425 54.000 0.040 0.000 0.866 322 D CB -0.163 40.654 40.800 0.029 0.000 0.913 322 D HN 0.320 nan 8.370 nan 0.000 0.523 323 M N 1.238 120.905 119.600 0.112 0.000 2.146 323 M HA 0.167 4.644 4.480 -0.005 0.000 0.357 323 M C 0.081 176.526 176.300 0.241 0.000 1.261 323 M CA -0.482 54.916 55.300 0.164 0.000 1.106 323 M CB 0.710 33.466 32.600 0.260 0.000 1.612 323 M HN -0.167 nan 8.290 nan 0.000 0.470 324 N N 2.554 121.337 118.700 0.138 0.000 2.401 324 N HA 0.146 4.883 4.740 -0.005 0.000 0.255 324 N C -0.438 175.145 175.510 0.123 0.000 1.110 324 N CA -0.020 53.109 53.050 0.132 0.000 0.949 324 N CB 0.170 38.683 38.487 0.044 0.000 1.110 324 N HN 0.363 nan 8.380 nan 0.000 0.490 325 F N 1.112 121.043 119.950 -0.033 0.000 2.732 325 F HA 0.203 4.732 4.527 0.004 0.000 0.303 325 F C 1.469 177.237 175.800 -0.052 0.000 1.110 325 F CA 0.050 58.025 58.000 -0.040 0.000 1.355 325 F CB 0.291 39.261 39.000 -0.050 0.000 1.081 325 F HN 0.544 nan 8.300 nan 0.000 0.565 326 E N -0.364 119.882 120.200 0.078 0.000 2.476 326 E HA -0.018 4.329 4.350 -0.005 0.000 0.191 326 E C 0.204 176.800 176.600 -0.007 0.000 1.064 326 E CA 0.122 56.534 56.400 0.020 0.000 0.866 326 E CB -0.084 29.624 29.700 0.013 0.000 0.952 326 E HN 0.101 nan 8.360 nan 0.000 0.492 327 N N 0.849 119.528 118.700 -0.034 0.000 2.673 327 N HA 0.193 4.929 4.740 -0.005 0.000 0.265 327 N C -1.465 173.985 175.510 -0.099 0.000 1.709 327 N CA 0.040 53.060 53.050 -0.051 0.000 0.792 327 N CB 0.343 38.807 38.487 -0.039 0.000 1.286 327 N HN -0.079 nan 8.380 nan 0.000 0.506 328 M N 0.435 119.967 119.600 -0.114 0.000 2.421 328 M HA 0.314 4.791 4.480 -0.005 0.000 0.287 328 M C -0.206 176.036 176.300 -0.097 0.000 1.183 328 M CA -0.759 54.443 55.300 -0.163 0.000 0.916 328 M CB 2.188 34.578 32.600 -0.349 0.000 1.701 328 M HN 0.283 nan 8.290 nan 0.000 0.470 329 S N 0.871 116.523 115.700 -0.079 0.000 2.600 329 S HA 0.167 4.634 4.470 -0.005 0.000 0.265 329 S C 0.778 175.358 174.600 -0.034 0.000 1.325 329 S CA -0.388 57.787 58.200 -0.041 0.000 1.002 329 S CB 0.823 64.004 63.200 -0.032 0.000 0.921 329 S HN 0.897 nan 8.310 nan 0.000 0.554 330 N N 1.178 119.878 118.700 0.000 0.000 2.069 330 N HA -0.192 4.545 4.740 -0.005 0.000 0.191 330 N C 0.841 176.359 175.510 0.014 0.000 1.031 330 N CA 2.011 55.074 53.050 0.022 0.000 0.852 330 N CB -0.629 37.879 38.487 0.035 0.000 1.018 330 N HN 0.687 nan 8.380 nan 0.000 0.423 331 D N 0.783 121.184 120.400 0.002 0.000 2.104 331 D HA -0.132 4.505 4.640 -0.005 0.000 0.194 331 D C 1.363 177.656 176.300 -0.012 0.000 0.994 331 D CA 1.044 55.045 54.000 0.002 0.000 0.830 331 D CB -0.569 40.230 40.800 -0.003 0.000 0.959 331 D HN 0.308 nan 8.370 nan 0.000 0.452 332 D N 0.152 120.527 120.400 -0.042 0.000 2.117 332 D HA -0.071 4.566 4.640 -0.005 0.000 0.197 332 D C 1.997 178.235 176.300 -0.104 0.000 0.987 332 D CA 1.340 55.294 54.000 -0.077 0.000 0.829 332 D CB -0.332 40.399 40.800 -0.116 0.000 0.961 332 D HN 0.140 nan 8.370 nan 0.000 0.460 333 A N 0.306 123.057 122.820 -0.115 0.000 1.883 333 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 333 A C 2.482 180.143 177.584 0.128 0.000 1.186 333 A CA 1.443 53.444 52.037 -0.060 0.000 0.624 333 A CB -0.817 18.219 19.000 0.060 0.000 0.822 333 A HN 0.154 nan 8.150 nan 0.000 0.444 334 V N 0.066 120.032 119.914 0.087 0.000 2.343 334 V HA -0.290 3.827 4.120 -0.005 0.000 0.247 334 V C 2.645 178.791 176.094 0.086 0.000 1.051 334 V CA 2.288 64.644 62.300 0.094 0.000 1.036 334 V CB -0.878 30.984 31.823 0.066 0.000 0.654 334 V HN 0.532 nan 8.190 nan 0.000 0.451 335 R N -0.363 120.169 120.500 0.052 0.000 2.073 335 R HA -0.132 4.205 4.340 -0.005 0.000 0.234 335 R C 2.272 178.613 176.300 0.067 0.000 1.134 335 R CA 1.583 57.711 56.100 0.046 0.000 0.952 335 R CB -0.710 29.599 30.300 0.016 0.000 0.850 335 R HN 0.399 nan 8.270 nan 0.000 0.433 336 V N 1.630 121.583 119.914 0.066 0.000 2.295 336 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 336 V C 2.366 178.566 176.094 0.176 0.000 1.049 336 V CA 1.692 64.056 62.300 0.107 0.000 1.024 336 V CB -0.438 31.430 31.823 0.074 0.000 0.648 336 V HN 0.268 nan 8.190 nan 0.000 0.447 337 L N -0.674 120.683 121.223 0.224 0.000 2.017 337 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 337 L C 2.800 179.744 176.870 0.124 0.000 1.073 337 L CA 1.740 56.683 54.840 0.171 0.000 0.745 337 L CB -0.502 41.652 42.059 0.158 0.000 0.894 337 L HN 0.218 nan 8.230 nan 0.000 0.432 338 R N -0.350 120.229 120.500 0.131 0.000 2.115 338 R HA -0.144 4.193 4.340 -0.005 0.000 0.230 338 R C 1.821 178.243 176.300 0.203 0.000 1.111 338 R CA 1.319 57.517 56.100 0.164 0.000 0.976 338 R CB -0.338 30.048 30.300 0.143 0.000 0.870 338 R HN 0.390 nan 8.270 nan 0.000 0.445 339 D N 0.704 121.188 120.400 0.139 0.000 2.117 339 D HA -0.104 4.533 4.640 -0.005 0.000 0.198 339 D C 1.899 178.274 176.300 0.125 0.000 0.982 339 D CA 1.043 55.117 54.000 0.124 0.000 0.828 339 D CB -0.111 40.738 40.800 0.082 0.000 0.967 339 D HN 0.198 nan 8.370 nan 0.000 0.464 340 I N 1.040 121.672 120.570 0.103 0.000 2.252 340 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 340 I C 2.481 178.622 176.117 0.040 0.000 1.102 340 I CA 0.711 62.054 61.300 0.071 0.000 1.385 340 I CB -0.207 37.833 38.000 0.067 0.000 1.064 340 I HN -0.043 nan 8.210 nan 0.000 0.414 341 V N -1.928 117.995 119.914 0.015 0.000 2.759 341 V HA -0.222 3.895 4.120 -0.005 0.000 0.256 341 V C 1.912 177.874 176.094 -0.219 0.000 1.080 341 V CA 1.712 63.950 62.300 -0.103 0.000 1.101 341 V CB -1.002 30.735 31.823 -0.143 0.000 0.698 341 V HN 0.456 nan 8.190 nan 0.000 0.477 342 H N 0.277 119.371 119.070 0.041 0.000 2.551 342 H HA 0.390 4.955 4.556 0.016 0.000 0.271 342 H C 0.342 175.687 175.328 0.028 0.000 0.984 342 H CA -0.063 56.006 56.048 0.035 0.000 1.164 342 H CB 0.434 30.215 29.762 0.032 0.000 1.437 342 H HN 0.522 nan 8.280 nan 0.000 0.550 343 K N 2.577 123.035 120.400 0.096 0.000 2.130 343 K HA 0.232 4.549 4.320 -0.005 0.000 0.268 343 K C -2.201 174.422 176.600 0.039 0.000 0.983 343 K CA -1.699 54.627 56.287 0.065 0.000 0.893 343 K CB 1.102 33.635 32.500 0.055 0.000 1.066 343 K HN 0.053 nan 8.250 nan 0.000 0.450 344 P HA 0.208 nan 4.420 nan 0.000 0.271 344 P C -0.060 177.250 177.300 0.016 0.000 1.218 344 P CA -0.023 63.090 63.100 0.021 0.000 0.780 344 P CB 1.045 32.758 31.700 0.020 0.000 0.901 345 G N 2.314 111.120 108.800 0.009 0.000 2.354 345 G HA2 0.097 4.054 3.960 -0.005 0.000 0.582 345 G HA3 0.097 4.054 3.960 -0.005 0.000 0.582 345 G C -3.138 171.764 174.900 0.002 0.000 1.316 345 G CA -0.909 44.194 45.100 0.007 0.000 0.995 345 G HN 0.614 nan 8.290 nan 0.000 0.573 346 P HA 0.552 nan 4.420 nan 0.000 0.272 346 P C -0.385 176.910 177.300 -0.009 0.000 1.223 346 P CA -0.129 62.968 63.100 -0.005 0.000 0.784 346 P CB 0.767 32.464 31.700 -0.005 0.000 0.923 347 I N 1.368 121.928 120.570 -0.018 0.000 2.410 347 I HA 0.290 4.457 4.170 -0.005 0.000 0.286 347 I C -0.479 175.613 176.117 -0.041 0.000 1.009 347 I CA -0.979 60.303 61.300 -0.031 0.000 1.111 347 I CB 1.998 39.974 38.000 -0.040 0.000 1.262 347 I HN -0.018 nan 8.210 nan 0.000 0.443 348 V N 7.353 127.239 119.914 -0.047 0.000 2.531 348 V HA 0.483 4.600 4.120 -0.005 0.000 0.301 348 V C -0.174 175.873 176.094 -0.079 0.000 1.034 348 V CA -0.494 61.775 62.300 -0.052 0.000 0.865 348 V CB 2.315 34.117 31.823 -0.035 0.000 0.995 348 V HN 0.505 nan 8.190 nan 0.000 0.424 349 L N 3.753 124.921 121.223 -0.092 0.000 2.329 349 L HA 0.645 4.982 4.340 -0.005 0.000 0.279 349 L C -0.016 176.794 176.870 -0.101 0.000 1.014 349 L CA -0.273 54.490 54.840 -0.127 0.000 0.814 349 L CB 2.310 44.284 42.059 -0.142 0.000 1.257 349 L HN 0.573 nan 8.230 nan 0.000 0.424 350 T N 2.837 117.327 114.554 -0.108 0.000 2.779 350 T HA 0.555 4.902 4.350 -0.005 0.000 0.280 350 T C -0.303 174.342 174.700 -0.091 0.000 0.987 350 T CA -0.488 61.565 62.100 -0.078 0.000 0.966 350 T CB 1.720 70.556 68.868 -0.054 0.000 0.933 350 T HN 0.417 nan 8.240 nan 0.000 0.442 351 V N 0.269 120.138 119.914 -0.074 0.000 2.962 351 V HA 1.018 5.135 4.120 -0.005 0.000 0.313 351 V C -0.445 175.620 176.094 -0.049 0.000 1.099 351 V CA -1.514 60.742 62.300 -0.074 0.000 0.971 351 V CB 1.598 33.378 31.823 -0.071 0.000 1.028 351 V HN 0.991 nan 8.190 nan 0.000 0.430 352 A N 2.589 125.381 122.820 -0.046 0.000 2.301 352 A HA 0.715 5.032 4.320 -0.005 0.000 0.312 352 A C 0.317 177.903 177.584 0.003 0.000 1.182 352 A CA -0.742 51.284 52.037 -0.018 0.000 0.826 352 A CB 0.758 19.750 19.000 -0.012 0.000 1.134 352 A HN 0.759 nan 8.150 nan 0.000 0.501 353 K N 2.455 122.860 120.400 0.009 0.000 2.737 353 K HA 0.068 4.385 4.320 -0.005 0.000 0.251 353 K C 1.049 177.670 176.600 0.035 0.000 1.280 353 K CA 0.482 56.779 56.287 0.016 0.000 1.219 353 K CB -0.266 32.237 32.500 0.004 0.000 1.587 353 K HN 0.785 nan 8.250 nan 0.000 0.279 354 S N -1.734 114.007 115.700 0.067 0.000 2.522 354 S HA -0.026 4.441 4.470 -0.005 0.000 0.227 354 S C 1.642 176.282 174.600 0.067 0.000 0.986 354 S CA 0.455 58.709 58.200 0.089 0.000 0.929 354 S CB 0.213 63.524 63.200 0.186 0.000 0.769 354 S HN 0.417 nan 8.310 nan 0.000 0.529 355 G N 0.306 109.141 108.800 0.058 0.000 3.088 355 G HA2 0.571 4.528 3.960 -0.005 0.000 0.217 355 G HA3 0.571 4.528 3.960 -0.005 0.000 0.217 355 G C 0.498 175.407 174.900 0.015 0.000 1.159 355 G CA 0.028 45.150 45.100 0.037 0.000 0.760 355 G HN 0.973 nan 8.290 nan 0.000 0.550 359 G N 2.569 111.345 108.800 -0.041 0.000 3.343 359 G HA2 0.218 4.175 3.960 -0.005 0.000 0.264 359 G HA3 0.218 4.175 3.960 -0.005 0.000 0.264 359 G C 0.048 174.914 174.900 -0.057 0.000 0.884 359 G CA -0.424 44.647 45.100 -0.047 0.000 1.916 359 G HN 0.546 nan 8.290 nan 0.000 0.618 360 N N 0.787 119.458 118.700 -0.048 0.000 2.415 360 N HA 0.004 4.741 4.740 -0.005 0.000 0.248 360 N C 0.354 175.823 175.510 -0.069 0.000 1.271 360 N CA 0.077 53.096 53.050 -0.051 0.000 0.913 360 N CB 1.254 39.721 38.487 -0.032 0.000 1.129 360 N HN 0.530 nan 8.380 nan 0.000 0.444 361 E N 0.649 120.796 120.200 -0.087 0.000 2.417 361 E HA 0.119 4.466 4.350 -0.005 0.000 0.261 361 E C -1.153 175.364 176.600 -0.137 0.000 1.000 361 E CA -0.105 56.206 56.400 -0.148 0.000 0.919 361 E CB 0.476 30.071 29.700 -0.175 0.000 0.955 361 E HN 0.143 nan 8.360 nan 0.000 0.455 362 V N 5.812 125.622 119.914 -0.172 0.000 2.483 362 V HA 0.204 4.321 4.120 -0.005 0.000 0.297 362 V C -0.796 175.214 176.094 -0.140 0.000 1.027 362 V CA -0.841 61.406 62.300 -0.087 0.000 0.855 362 V CB 1.043 32.849 31.823 -0.029 0.000 0.995 362 V HN 0.725 nan 8.190 nan 0.000 0.424 363 W N 4.402 125.700 121.300 -0.003 0.000 2.253 363 W HA 0.323 4.982 4.660 -0.002 0.000 0.322 363 W C 1.203 177.720 176.519 -0.002 0.000 1.342 363 W CA -0.485 56.859 57.345 -0.002 0.000 1.218 363 W CB 0.569 30.028 29.460 -0.002 0.000 1.205 363 W HN 0.409 nan 8.180 nan 0.000 0.551 364 I N 1.747 122.457 120.570 0.235 0.000 2.235 364 I HA -0.136 4.031 4.170 -0.005 0.000 0.241 364 I C 0.893 177.098 176.117 0.147 0.000 1.085 364 I CA 1.642 63.026 61.300 0.140 0.000 1.378 364 I CB -1.190 36.866 38.000 0.093 0.000 1.076 364 I HN 0.452 nan 8.210 nan 0.000 0.415 365 D N -1.110 119.400 120.400 0.183 0.000 2.838 365 D HA 0.552 5.189 4.640 -0.005 0.000 0.334 365 D C -0.277 176.067 176.300 0.074 0.000 1.315 365 D CA -0.347 53.716 54.000 0.105 0.000 0.917 365 D CB 1.560 42.402 40.800 0.071 0.000 1.435 365 D HN 0.147 nan 8.370 nan 0.000 0.517 366 G N -0.980 107.828 108.800 0.014 0.000 2.550 366 G HA2 0.618 4.574 3.960 -0.005 0.000 0.293 366 G HA3 0.618 4.574 3.960 -0.005 0.000 0.293 366 G C -2.455 172.427 174.900 -0.030 0.000 1.402 366 G CA -0.715 44.359 45.100 -0.043 0.000 0.784 366 G HN 0.682 nan 8.290 nan 0.000 0.482 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 367 P CB 0.000 31.676 31.700 -0.040 0.000 0.726