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 1zk9_1_A DATA FIRST_RESID 269 DATA SEQUENCE LVPRGSHMNT SELRICRINK ESGPCTGGEE LYLLCDKVQK EDISVVFSTA DATA SEQUENCE SWEGRADFSQ ADVHRQIAIV FKTPPYEDLE ISEPVTVNVF LQRLTDGVCS DATA SEQUENCE EPLPFTYLPR 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 269 L HA 0.000 nan 4.340 nan 0.000 0.249 269 L C 0.000 176.880 176.870 0.017 0.000 1.165 269 L CA 0.000 54.849 54.840 0.016 0.000 0.813 269 L CB 0.000 42.068 42.059 0.016 0.000 0.961 270 V N 4.360 124.286 119.914 0.020 0.000 2.567 270 V HA 0.568 4.688 4.120 0.000 0.000 0.289 270 V C -1.952 174.156 176.094 0.023 0.000 1.049 270 V CA -1.633 60.677 62.300 0.017 0.000 0.969 270 V CB 1.619 33.450 31.823 0.014 0.000 0.995 270 V HN 0.485 nan 8.190 nan 0.000 0.471 271 P HA 0.418 nan 4.420 nan 0.000 0.275 271 P C -0.802 176.488 177.300 -0.015 0.000 1.228 271 P CA -0.465 62.634 63.100 -0.002 0.000 0.786 271 P CB 0.453 32.145 31.700 -0.013 0.000 0.927 272 R N 2.252 122.719 120.500 -0.056 0.000 2.921 272 R HA 0.521 4.861 4.340 0.000 0.000 0.269 272 R C 0.445 176.550 176.300 -0.326 0.000 1.696 272 R CA 0.447 56.482 56.100 -0.108 0.000 1.161 272 R CB -0.227 30.077 30.300 0.007 0.000 1.337 272 R HN 0.703 nan 8.270 nan 0.000 0.496 273 G N 1.390 110.057 108.800 -0.220 0.000 2.561 273 G HA2 -0.351 3.609 3.960 0.000 0.000 0.289 273 G HA3 -0.351 3.609 3.960 0.000 0.000 0.289 273 G C 0.462 175.215 174.900 -0.245 0.000 1.169 273 G CA 0.261 45.215 45.100 -0.244 0.000 0.980 273 G HN 0.523 nan 8.290 nan 0.000 0.550 274 S N 1.656 117.182 115.700 -0.291 0.000 2.593 274 S HA 0.375 4.845 4.470 0.000 0.000 0.217 274 S C 0.487 175.039 174.600 -0.080 0.000 0.966 274 S CA 1.463 59.578 58.200 -0.142 0.000 0.914 274 S CB -0.200 62.964 63.200 -0.060 0.000 0.776 274 S HN 1.095 nan 8.310 nan 0.000 0.523 275 H N -1.487 117.579 119.070 -0.006 0.000 2.931 275 H HA 0.692 5.248 4.556 -0.000 0.000 0.331 275 H C -0.772 174.553 175.328 -0.005 0.000 1.273 275 H CA -1.376 54.668 56.048 -0.007 0.000 1.171 275 H CB 0.253 30.009 29.762 -0.009 0.000 1.898 275 H HN -0.151 nan 8.280 nan 0.000 0.562 276 M N 1.069 120.809 119.600 0.233 0.000 2.404 276 M HA 0.370 4.850 4.480 0.000 0.000 0.338 276 M C -0.726 175.658 176.300 0.140 0.000 1.150 276 M CA -0.259 55.124 55.300 0.138 0.000 1.016 276 M CB 1.274 33.916 32.600 0.069 0.000 1.672 276 M HN 0.724 nan 8.290 nan 0.000 0.448 277 N N 0.196 118.960 118.700 0.106 0.000 2.430 277 N HA 0.597 5.337 4.740 0.000 0.000 0.298 277 N C -0.826 174.703 175.510 0.032 0.000 1.130 277 N CA -0.352 52.737 53.050 0.066 0.000 0.894 277 N CB 2.212 40.742 38.487 0.071 0.000 1.209 277 N HN 0.533 nan 8.380 nan 0.000 0.503 278 T N -1.165 113.398 114.554 0.015 0.000 2.903 278 T HA 0.183 4.533 4.350 0.000 0.000 0.299 278 T C 0.815 175.518 174.700 0.004 0.000 1.093 278 T CA -0.620 61.485 62.100 0.009 0.000 1.002 278 T CB 1.227 70.098 68.868 0.005 0.000 1.127 278 T HN 0.509 nan 8.240 nan 0.000 0.488 279 S N 1.753 117.456 115.700 0.004 0.000 2.522 279 S HA 0.020 4.490 4.470 0.000 0.000 0.227 279 S C 1.491 176.091 174.600 -0.000 0.000 0.986 279 S CA 0.831 59.032 58.200 0.002 0.000 0.929 279 S CB -0.291 62.910 63.200 0.002 0.000 0.769 279 S HN 0.819 nan 8.310 nan 0.000 0.529 280 E N 0.681 120.881 120.200 -0.000 0.000 2.152 280 E HA 0.061 4.411 4.350 0.000 0.000 0.192 280 E C -0.064 176.534 176.600 -0.003 0.000 0.983 280 E CA 0.463 56.863 56.400 -0.001 0.000 0.818 280 E CB 0.035 29.736 29.700 0.000 0.000 0.758 280 E HN 0.557 nan 8.360 nan 0.000 0.467 281 L N 1.448 122.668 121.223 -0.006 0.000 2.282 281 L HA 0.472 4.812 4.340 0.000 0.000 0.288 281 L C -0.104 176.759 176.870 -0.012 0.000 1.033 281 L CA -0.454 54.380 54.840 -0.010 0.000 0.807 281 L CB 1.540 43.590 42.059 -0.015 0.000 1.209 281 L HN -0.038 nan 8.230 nan 0.000 0.423 282 R N 3.748 124.241 120.500 -0.013 0.000 2.548 282 R HA 0.550 4.890 4.340 0.000 0.000 0.280 282 R C -1.419 174.869 176.300 -0.020 0.000 1.061 282 R CA -0.540 55.550 56.100 -0.016 0.000 0.915 282 R CB 1.870 32.163 30.300 -0.011 0.000 1.210 282 R HN 0.562 nan 8.270 nan 0.000 0.442 283 I N 4.070 124.623 120.570 -0.028 0.000 2.353 283 I HA 0.140 4.310 4.170 0.000 0.000 0.293 283 I C 0.815 176.916 176.117 -0.028 0.000 0.992 283 I CA -0.600 60.680 61.300 -0.033 0.000 1.268 283 I CB 1.600 39.569 38.000 -0.052 0.000 1.387 283 I HN 0.806 nan 8.210 nan 0.000 0.478 284 C N 4.622 123.911 119.300 -0.020 0.000 2.519 284 C HA 0.167 4.627 4.460 0.000 0.000 0.281 284 C C 1.003 175.979 174.990 -0.023 0.000 1.331 284 C CA 0.082 59.091 59.018 -0.016 0.000 1.725 284 C CB -0.608 27.130 27.740 -0.003 0.000 2.079 284 C HN 0.804 nan 8.230 nan 0.000 0.496 285 R N -0.107 120.377 120.500 -0.027 0.000 2.728 285 R HA 0.531 4.871 4.340 0.000 0.000 0.274 285 R C -2.107 174.155 176.300 -0.064 0.000 1.032 285 R CA -0.576 55.497 56.100 -0.044 0.000 0.866 285 R CB 0.393 30.670 30.300 -0.038 0.000 1.263 285 R HN 0.259 nan 8.270 nan 0.000 0.475 286 I N 2.143 122.655 120.570 -0.097 0.000 2.474 286 I HA 0.200 4.370 4.170 0.000 0.000 0.294 286 I C 1.461 177.448 176.117 -0.216 0.000 1.005 286 I CA -1.091 60.122 61.300 -0.144 0.000 1.113 286 I CB 2.017 39.950 38.000 -0.111 0.000 1.289 286 I HN 0.795 nan 8.210 nan 0.000 0.436 287 N N 5.323 123.764 118.700 -0.430 0.000 2.149 287 N HA -0.140 4.600 4.740 0.000 0.000 0.188 287 N C 0.086 175.445 175.510 -0.251 0.000 1.019 287 N CA 1.351 54.100 53.050 -0.502 0.000 0.857 287 N CB 0.151 37.930 38.487 -1.180 0.000 0.997 287 N HN 0.576 nan 8.380 nan 0.000 0.426 288 K N 0.113 120.399 120.400 -0.190 0.000 2.316 288 K HA 0.161 4.481 4.320 0.000 0.000 0.251 288 K C 0.219 176.785 176.600 -0.057 0.000 0.934 288 K CA -0.461 55.770 56.287 -0.092 0.000 0.802 288 K CB 1.944 34.409 32.500 -0.059 0.000 1.171 288 K HN 0.230 nan 8.250 nan 0.000 0.426 289 E N 0.230 120.408 120.200 -0.037 0.000 2.474 289 E HA 0.026 4.376 4.350 0.000 0.000 0.195 289 E C -0.152 176.449 176.600 0.001 0.000 1.039 289 E CA -0.176 56.210 56.400 -0.023 0.000 0.881 289 E CB 0.431 30.116 29.700 -0.026 0.000 0.970 289 E HN 0.400 nan 8.360 nan 0.000 0.486 290 S N -1.382 114.324 115.700 0.011 0.000 2.587 290 S HA 0.795 5.266 4.470 0.000 0.000 0.269 290 S C -0.244 174.375 174.600 0.032 0.000 1.154 290 S CA -0.504 57.713 58.200 0.027 0.000 0.824 290 S CB 1.703 64.911 63.200 0.013 0.000 1.118 290 S HN 0.385 nan 8.310 nan 0.000 0.462 291 G N 0.411 109.233 108.800 0.037 0.000 2.451 291 G HA2 0.646 4.606 3.960 0.000 0.000 0.292 291 G HA3 0.646 4.606 3.960 0.000 0.000 0.292 291 G C -3.307 171.606 174.900 0.021 0.000 1.427 291 G CA -0.729 44.389 45.100 0.030 0.000 0.792 291 G HN 0.784 nan 8.290 nan 0.000 0.498 292 P HA 0.178 nan 4.420 nan 0.000 0.265 292 P C 1.510 178.804 177.300 -0.010 0.000 1.193 292 P CA -0.017 63.081 63.100 -0.003 0.000 0.765 292 P CB 0.850 32.547 31.700 -0.005 0.000 0.823 293 C N 0.484 119.770 119.300 -0.023 0.000 2.443 293 C HA -0.049 4.411 4.460 0.000 0.000 0.290 293 C C 2.019 176.982 174.990 -0.045 0.000 1.476 293 C CA 0.616 59.606 59.018 -0.045 0.000 1.772 293 C CB -2.255 25.445 27.740 -0.067 0.000 1.714 293 C HN 0.593 nan 8.230 nan 0.000 0.562 294 T N 0.626 115.163 114.554 -0.029 0.000 3.035 294 T HA 0.368 4.718 4.350 0.000 0.000 0.268 294 T C 1.463 176.151 174.700 -0.021 0.000 1.109 294 T CA 1.463 63.548 62.100 -0.023 0.000 1.119 294 T CB -0.666 68.192 68.868 -0.016 0.000 0.900 294 T HN 1.335 nan 8.240 nan 0.000 0.503 295 G N 0.582 109.366 108.800 -0.027 0.000 2.645 295 G HA2 0.109 4.069 3.960 0.000 0.000 0.246 295 G HA3 0.109 4.069 3.960 0.000 0.000 0.246 295 G C 0.835 175.718 174.900 -0.028 0.000 1.322 295 G CA -0.244 44.830 45.100 -0.042 0.000 0.898 295 G HN 1.276 nan 8.290 nan 0.000 0.573 296 G N -0.886 107.895 108.800 -0.032 0.000 2.168 296 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 296 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 296 G C 0.349 175.250 174.900 0.001 0.000 0.997 296 G CA 1.882 46.975 45.100 -0.011 0.000 0.708 296 G HN 1.463 nan 8.290 nan 0.000 0.520 297 E N 0.386 120.584 120.200 -0.004 0.000 2.283 297 E HA 0.433 4.783 4.350 0.000 0.000 0.278 297 E C 0.131 176.752 176.600 0.035 0.000 1.027 297 E CA -0.610 55.800 56.400 0.016 0.000 0.843 297 E CB 0.452 30.161 29.700 0.016 0.000 1.062 297 E HN 0.388 nan 8.360 nan 0.000 0.401 298 E N 5.613 125.844 120.200 0.053 0.000 2.089 298 E HA 0.235 4.585 4.350 0.000 0.000 0.284 298 E C -0.885 175.773 176.600 0.097 0.000 1.023 298 E CA -0.295 56.153 56.400 0.080 0.000 0.819 298 E CB 0.488 30.240 29.700 0.087 0.000 1.076 298 E HN 0.451 nan 8.360 nan 0.000 0.396 299 L N 3.864 125.150 121.223 0.105 0.000 2.211 299 L HA 0.635 4.975 4.340 0.000 0.000 0.259 299 L C -0.941 176.024 176.870 0.158 0.000 1.031 299 L CA -1.437 53.448 54.840 0.074 0.000 0.877 299 L CB 1.333 43.420 42.059 0.047 0.000 1.457 299 L HN 0.588 nan 8.230 nan 0.000 0.466 300 Y N 0.151 120.471 120.300 0.033 0.000 2.521 300 Y HA 0.704 5.255 4.550 0.001 0.000 0.332 300 Y C -1.539 174.358 175.900 -0.005 0.000 1.121 300 Y CA -1.634 56.470 58.100 0.007 0.000 1.037 300 Y CB 0.859 39.332 38.460 0.021 0.000 1.330 300 Y HN 0.348 nan 8.280 nan 0.000 0.452 301 L N 1.752 123.058 121.223 0.138 0.000 2.309 301 L HA 0.832 5.172 4.340 0.000 0.000 0.261 301 L C -1.722 175.207 176.870 0.099 0.000 1.021 301 L CA -1.399 53.472 54.840 0.051 0.000 0.823 301 L CB 1.766 43.808 42.059 -0.027 0.000 1.366 301 L HN 0.640 nan 8.230 nan 0.000 0.423 302 L N 1.905 123.166 121.223 0.063 0.000 2.329 302 L HA 0.797 5.137 4.340 0.000 0.000 0.279 302 L C -0.204 176.674 176.870 0.013 0.000 1.014 302 L CA -0.163 54.710 54.840 0.055 0.000 0.814 302 L CB 1.297 43.394 42.059 0.063 0.000 1.257 302 L HN 1.163 nan 8.230 nan 0.000 0.424 303 C N -0.280 119.023 119.300 0.006 0.000 3.318 303 C HA 0.654 5.114 4.460 0.000 0.000 0.322 303 C C -0.090 174.900 174.990 -0.001 0.000 1.398 303 C CA -1.006 58.008 59.018 -0.006 0.000 1.339 303 C CB 1.865 29.593 27.740 -0.020 0.000 1.668 303 C HN 0.713 nan 8.230 nan 0.000 0.462 304 D N 0.443 120.841 120.400 -0.003 0.000 2.398 304 D HA 0.235 4.875 4.640 0.000 0.000 0.264 304 D C -0.127 176.173 176.300 0.001 0.000 1.263 304 D CA -0.148 53.853 54.000 0.000 0.000 1.037 304 D CB 0.369 41.168 40.800 -0.001 0.000 1.101 304 D HN 0.721 nan 8.370 nan 0.000 0.551 305 K N 0.178 120.580 120.400 0.003 0.000 2.511 305 K HA 0.177 4.497 4.320 0.000 0.000 0.280 305 K C -0.575 176.027 176.600 0.004 0.000 1.008 305 K CA 0.037 56.327 56.287 0.004 0.000 1.050 305 K CB 0.037 32.540 32.500 0.006 0.000 0.889 305 K HN 0.270 nan 8.250 nan 0.000 0.484 306 V N 0.537 120.455 119.914 0.006 0.000 3.159 306 V HA 0.399 4.519 4.120 0.000 0.000 0.308 306 V C -1.515 174.589 176.094 0.016 0.000 1.190 306 V CA -1.196 61.111 62.300 0.011 0.000 1.037 306 V CB 2.104 33.935 31.823 0.013 0.000 1.060 306 V HN 0.610 nan 8.190 nan 0.000 0.437 307 Q N 1.942 121.755 119.800 0.021 0.000 2.368 307 Q HA 0.321 4.661 4.340 0.000 0.000 0.256 307 Q C 0.895 176.916 176.000 0.036 0.000 0.980 307 Q CA -0.278 55.538 55.803 0.022 0.000 0.887 307 Q CB 1.744 30.492 28.738 0.016 0.000 1.221 307 Q HN 1.030 nan 8.270 nan 0.000 0.458 308 K N 1.851 122.272 120.400 0.036 0.000 2.218 308 K HA -0.202 4.118 4.320 0.000 0.000 0.205 308 K C 0.962 177.596 176.600 0.057 0.000 1.046 308 K CA 1.695 58.018 56.287 0.059 0.000 0.933 308 K CB 0.229 32.751 32.500 0.036 0.000 0.728 308 K HN 0.403 nan 8.250 nan 0.000 0.454 309 E N 1.158 121.374 120.200 0.028 0.000 2.489 309 E HA -0.083 4.267 4.350 0.000 0.000 0.193 309 E C -0.318 176.284 176.600 0.004 0.000 1.057 309 E CA 0.612 57.017 56.400 0.009 0.000 0.866 309 E CB 0.151 29.852 29.700 0.002 0.000 0.916 309 E HN 0.378 nan 8.360 nan 0.000 0.500 310 D N 0.179 120.590 120.400 0.019 0.000 2.945 310 D HA 0.331 4.971 4.640 0.000 0.000 0.340 310 D C -1.467 174.851 176.300 0.030 0.000 1.240 310 D CA -0.433 53.574 54.000 0.012 0.000 0.749 310 D CB -0.122 40.682 40.800 0.006 0.000 1.217 310 D HN 0.116 nan 8.370 nan 0.000 0.514 311 I N 0.515 121.120 120.570 0.059 0.000 3.004 311 I HA 0.692 4.862 4.170 0.000 0.000 0.305 311 I C -1.551 174.672 176.117 0.175 0.000 1.312 311 I CA -0.254 61.113 61.300 0.110 0.000 0.992 311 I CB 2.060 40.145 38.000 0.143 0.000 1.282 311 I HN 0.134 nan 8.210 nan 0.000 0.449 312 S N 3.862 119.683 115.700 0.202 0.000 2.596 312 S HA 0.855 5.325 4.470 0.000 0.000 0.270 312 S C -1.793 172.974 174.600 0.278 0.000 1.155 312 S CA -0.770 57.583 58.200 0.255 0.000 0.827 312 S CB 1.591 64.825 63.200 0.057 0.000 1.130 312 S HN 0.510 nan 8.310 nan 0.000 0.467 313 V N 1.514 121.652 119.914 0.373 0.000 2.487 313 V HA 0.675 4.795 4.120 0.000 0.000 0.298 313 V C -0.741 175.501 176.094 0.246 0.000 1.028 313 V CA -0.534 61.921 62.300 0.258 0.000 0.860 313 V CB 1.405 33.403 31.823 0.292 0.000 0.991 313 V HN 0.844 nan 8.190 nan 0.000 0.427 314 V N 4.878 124.879 119.914 0.145 0.000 2.628 314 V HA 0.584 4.704 4.120 0.000 0.000 0.306 314 V C -0.893 175.290 176.094 0.148 0.000 1.045 314 V CA -0.635 61.751 62.300 0.143 0.000 0.905 314 V CB 1.930 33.755 31.823 0.003 0.000 0.997 314 V HN 0.634 nan 8.190 nan 0.000 0.436 315 F N 2.664 122.572 119.950 -0.069 0.000 2.458 315 F HA 0.787 5.313 4.527 -0.000 0.000 0.336 315 F C 0.486 176.223 175.800 -0.104 0.000 1.114 315 F CA -0.299 57.711 58.000 0.015 0.000 0.987 315 F CB 2.081 41.173 39.000 0.152 0.000 1.130 315 F HN 0.627 nan 8.300 nan 0.000 0.458 316 S N 0.723 116.539 115.700 0.193 0.000 2.615 316 S HA 0.890 5.360 4.470 0.000 0.000 0.269 316 S C -0.706 174.077 174.600 0.306 0.000 1.161 316 S CA -0.496 57.805 58.200 0.169 0.000 0.817 316 S CB 2.056 65.275 63.200 0.032 0.000 1.131 316 S HN 0.765 nan 8.310 nan 0.000 0.467 317 T N -2.577 112.173 114.554 0.326 0.000 2.804 317 T HA 0.798 5.148 4.350 0.000 0.000 0.290 317 T C 1.400 176.201 174.700 0.168 0.000 1.099 317 T CA -0.305 61.940 62.100 0.243 0.000 1.011 317 T CB 0.819 69.849 68.868 0.271 0.000 1.291 317 T HN 1.504 nan 8.240 nan 0.000 0.523 318 A N 1.074 123.965 122.820 0.118 0.000 1.892 318 A HA -0.015 4.305 4.320 0.000 0.000 0.218 318 A C 2.221 179.859 177.584 0.089 0.000 1.188 318 A CA 2.546 54.631 52.037 0.079 0.000 0.631 318 A CB -1.316 17.717 19.000 0.056 0.000 0.822 318 A HN 1.499 nan 8.150 nan 0.000 0.447 319 S N -4.451 111.327 115.700 0.129 0.000 2.578 319 S HA 0.338 4.808 4.470 0.000 0.000 0.231 319 S C -0.365 174.369 174.600 0.223 0.000 0.994 319 S CA -0.347 57.934 58.200 0.134 0.000 0.956 319 S CB -0.244 63.021 63.200 0.109 0.000 0.870 319 S HN 0.632 nan 8.310 nan 0.000 0.494 320 W N 1.339 122.660 121.300 0.036 0.000 2.950 320 W HA 0.739 5.400 4.660 0.001 0.000 0.340 320 W C -1.396 175.159 176.519 0.060 0.000 1.139 320 W CA -0.627 56.744 57.345 0.043 0.000 1.188 320 W CB 1.350 30.836 29.460 0.043 0.000 1.426 320 W HN 0.116 nan 8.180 nan 0.000 0.531 321 E N 2.672 122.227 120.200 -1.075 0.000 2.335 321 E HA 0.576 4.926 4.350 0.000 0.000 0.280 321 E C -1.160 174.668 176.600 -1.287 0.000 0.918 321 E CA -0.783 55.006 56.400 -1.019 0.000 0.765 321 E CB 1.705 31.166 29.700 -0.398 0.000 1.218 321 E HN 0.729 nan 8.360 nan 0.000 0.425 322 G N 2.981 111.139 108.800 -1.069 0.000 2.682 322 G HA2 0.501 4.461 3.960 0.000 0.000 0.300 322 G HA3 0.501 4.461 3.960 0.000 0.000 0.300 322 G C -1.188 173.585 174.900 -0.211 0.000 1.391 322 G CA -0.682 44.086 45.100 -0.554 0.000 0.990 322 G HN 0.365 nan 8.290 nan 0.000 0.501 323 R N 0.327 120.762 120.500 -0.109 0.000 2.540 323 R HA 0.688 5.028 4.340 0.000 0.000 0.287 323 R C 0.331 176.634 176.300 0.005 0.000 0.980 323 R CA -0.470 55.624 56.100 -0.009 0.000 0.966 323 R CB 1.992 32.275 30.300 -0.029 0.000 1.106 323 R HN 0.653 nan 8.270 nan 0.000 0.480 324 A N 1.269 124.159 122.820 0.118 0.000 2.304 324 A HA 0.161 4.481 4.320 0.000 0.000 0.271 324 A C -0.618 177.052 177.584 0.144 0.000 1.091 324 A CA -0.320 51.790 52.037 0.122 0.000 0.812 324 A CB 0.619 19.807 19.000 0.315 0.000 1.056 324 A HN 0.721 nan 8.150 nan 0.000 0.489 325 D N -0.263 120.216 120.400 0.132 0.000 2.308 325 D HA 0.628 5.268 4.640 0.000 0.000 0.242 325 D C -0.814 175.619 176.300 0.222 0.000 1.059 325 D CA -0.047 54.000 54.000 0.078 0.000 0.830 325 D CB 0.454 41.269 40.800 0.024 0.000 1.161 325 D HN 0.500 nan 8.370 nan 0.000 0.494 326 F N 0.794 120.749 119.950 0.008 0.000 2.770 326 F HA 0.588 5.115 4.527 0.000 0.000 0.313 326 F C -1.228 174.569 175.800 -0.005 0.000 1.154 326 F CA -1.085 56.920 58.000 0.008 0.000 0.923 326 F CB 0.469 39.479 39.000 0.017 0.000 1.301 326 F HN 0.218 nan 8.300 nan 0.000 0.449 327 S N 0.310 116.097 115.700 0.145 0.000 2.726 327 S HA 0.393 4.863 4.470 0.000 0.000 0.308 327 S C 0.269 174.953 174.600 0.140 0.000 1.115 327 S CA -0.588 57.624 58.200 0.020 0.000 0.965 327 S CB 1.902 65.115 63.200 0.021 0.000 1.145 327 S HN 0.870 nan 8.310 nan 0.000 0.532 328 Q N 0.198 120.029 119.800 0.051 0.000 2.181 328 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 328 Q C 2.233 178.247 176.000 0.024 0.000 0.980 328 Q CA 1.604 57.444 55.803 0.060 0.000 0.862 328 Q CB -0.634 28.116 28.738 0.020 0.000 0.905 328 Q HN 0.898 nan 8.270 nan 0.000 0.429 329 A N 1.013 123.846 122.820 0.021 0.000 2.172 329 A HA -0.153 4.167 4.320 0.000 0.000 0.216 329 A C 1.134 178.667 177.584 -0.085 0.000 1.154 329 A CA 1.178 53.216 52.037 0.002 0.000 0.701 329 A CB -0.007 19.020 19.000 0.044 0.000 0.789 329 A HN 0.231 nan 8.150 nan 0.000 0.465 330 D N -0.600 119.751 120.400 -0.081 0.000 2.349 330 D HA 0.146 4.786 4.640 0.000 0.000 0.214 330 D C -0.288 175.699 176.300 -0.521 0.000 1.063 330 D CA 0.315 54.199 54.000 -0.193 0.000 0.847 330 D CB 0.581 41.433 40.800 0.086 0.000 0.933 330 D HN 0.157 nan 8.370 nan 0.000 0.513 331 V N 3.083 122.727 119.914 -0.450 0.000 2.333 331 V HA 0.152 4.272 4.120 0.000 0.000 0.274 331 V C -0.110 175.734 176.094 -0.417 0.000 1.028 331 V CA -0.510 61.582 62.300 -0.345 0.000 0.851 331 V CB 0.947 32.712 31.823 -0.097 0.000 1.000 331 V HN 0.120 nan 8.190 nan 0.000 0.456 332 H N 4.176 123.238 119.070 -0.015 0.000 2.524 332 H HA 0.514 5.069 4.556 -0.000 0.000 0.353 332 H C -0.217 175.102 175.328 -0.014 0.000 1.136 332 H CA -0.791 55.248 56.048 -0.015 0.000 1.193 332 H CB 1.911 31.654 29.762 -0.031 0.000 1.558 332 H HN 0.445 nan 8.280 nan 0.000 0.515 333 R N 2.460 123.027 120.500 0.112 0.000 2.216 333 R HA 0.191 4.531 4.340 0.000 0.000 0.332 333 R C -0.110 176.222 176.300 0.054 0.000 1.056 333 R CA -0.314 55.822 56.100 0.061 0.000 0.901 333 R CB 0.622 30.947 30.300 0.041 0.000 1.039 333 R HN 0.575 nan 8.270 nan 0.000 0.456 334 Q N 2.478 122.302 119.800 0.040 0.000 2.528 334 Q HA 0.472 4.812 4.340 0.000 0.000 0.289 334 Q C -0.490 175.520 176.000 0.017 0.000 1.091 334 Q CA -0.951 54.864 55.803 0.020 0.000 0.797 334 Q CB 2.656 31.398 28.738 0.007 0.000 1.466 334 Q HN 0.504 nan 8.270 nan 0.000 0.436 335 I N 0.884 121.460 120.570 0.011 0.000 2.404 335 I HA 0.533 4.703 4.170 0.000 0.000 0.293 335 I C -0.567 175.564 176.117 0.023 0.000 0.992 335 I CA -0.771 60.539 61.300 0.016 0.000 1.149 335 I CB 1.840 39.847 38.000 0.011 0.000 1.315 335 I HN 0.537 nan 8.210 nan 0.000 0.446 336 A N 7.863 130.703 122.820 0.033 0.000 2.318 336 A HA 0.797 5.117 4.320 0.000 0.000 0.324 336 A C -0.680 176.940 177.584 0.060 0.000 1.170 336 A CA -0.451 51.616 52.037 0.050 0.000 0.810 336 A CB 0.702 19.732 19.000 0.050 0.000 1.198 336 A HN 0.673 nan 8.150 nan 0.000 0.484 337 I N 3.220 123.848 120.570 0.096 0.000 2.382 337 I HA 0.274 4.444 4.170 0.000 0.000 0.286 337 I C -0.630 175.609 176.117 0.204 0.000 1.002 337 I CA -0.754 60.625 61.300 0.133 0.000 1.135 337 I CB 1.851 39.928 38.000 0.128 0.000 1.288 337 I HN 0.313 nan 8.210 nan 0.000 0.448 338 V N 7.610 127.598 119.914 0.124 0.000 2.465 338 V HA 0.474 4.594 4.120 0.000 0.000 0.279 338 V C -0.307 175.863 176.094 0.127 0.000 1.045 338 V CA -0.226 62.096 62.300 0.037 0.000 0.938 338 V CB 0.906 32.726 31.823 -0.006 0.000 0.986 338 V HN 0.610 nan 8.190 nan 0.000 0.467 339 F N 2.048 121.977 119.950 -0.035 0.000 2.713 339 F HA 0.707 5.235 4.527 0.001 0.000 0.311 339 F C -0.981 174.791 175.800 -0.047 0.000 1.141 339 F CA -1.450 56.523 58.000 -0.045 0.000 0.939 339 F CB 1.721 40.682 39.000 -0.064 0.000 1.325 339 F HN 0.199 nan 8.300 nan 0.000 0.453 340 K N 1.618 122.116 120.400 0.164 0.000 2.182 340 K HA 0.481 4.801 4.320 0.000 0.000 0.262 340 K C -0.493 176.242 176.600 0.225 0.000 0.957 340 K CA -0.720 55.612 56.287 0.076 0.000 0.842 340 K CB 1.924 34.456 32.500 0.053 0.000 1.099 340 K HN 0.907 nan 8.250 nan 0.000 0.438 341 T N 0.739 115.384 114.554 0.151 0.000 2.898 341 T HA 0.311 4.661 4.350 0.000 0.000 0.301 341 T C -1.711 173.080 174.700 0.151 0.000 1.049 341 T CA -1.275 60.931 62.100 0.177 0.000 1.095 341 T CB 0.625 69.556 68.868 0.105 0.000 0.976 341 T HN 0.369 nan 8.240 nan 0.000 0.539 342 P HA 0.430 nan 4.420 nan 0.000 0.281 342 P C -2.593 174.806 177.300 0.165 0.000 1.249 342 P CA -1.648 61.524 63.100 0.121 0.000 0.810 342 P CB 0.208 31.962 31.700 0.090 0.000 1.008 343 P HA 0.123 nan 4.420 nan 0.000 0.276 343 P C -0.659 176.573 177.300 -0.113 0.000 1.252 343 P CA -0.236 62.868 63.100 0.006 0.000 0.802 343 P CB 0.528 32.221 31.700 -0.011 0.000 1.035 344 Y N 0.363 120.335 120.300 -0.545 0.000 2.298 344 Y HA 0.061 4.610 4.550 -0.000 0.000 0.329 344 Y C 2.011 177.755 175.900 -0.260 0.000 1.293 344 Y CA -0.177 57.539 58.100 -0.639 0.000 1.388 344 Y CB 0.563 38.424 38.460 -0.998 0.000 1.309 344 Y HN 0.580 nan 8.280 nan 0.000 0.544 345 E N 0.882 120.433 120.200 -1.082 0.000 2.058 345 E HA -0.239 4.111 4.350 0.000 0.000 0.194 345 E C -0.411 175.864 176.600 -0.541 0.000 0.997 345 E CA 1.657 57.611 56.400 -0.744 0.000 0.801 345 E CB -0.015 29.209 29.700 -0.794 0.000 0.746 345 E HN 0.656 nan 8.360 nan 0.000 0.450 346 D N -0.863 119.151 120.400 -0.643 0.000 2.414 346 D HA 0.123 4.763 4.640 0.000 0.000 0.232 346 D C 0.306 176.604 176.300 -0.004 0.000 1.070 346 D CA -0.187 53.698 54.000 -0.190 0.000 0.839 346 D CB 1.038 41.794 40.800 -0.072 0.000 1.079 346 D HN 0.049 nan 8.370 nan 0.000 0.521 347 L N 2.819 124.028 121.223 -0.023 0.000 2.599 347 L HA 0.131 4.471 4.340 0.000 0.000 0.230 347 L C 1.057 177.946 176.870 0.032 0.000 1.141 347 L CA 0.381 55.230 54.840 0.014 0.000 0.877 347 L CB 0.015 42.069 42.059 -0.008 0.000 1.009 347 L HN 0.398 nan 8.230 nan 0.000 0.447 348 E N 0.920 121.140 120.200 0.033 0.000 2.476 348 E HA 0.161 4.511 4.350 0.000 0.000 0.196 348 E C 0.714 177.343 176.600 0.049 0.000 1.029 348 E CA -0.242 56.178 56.400 0.033 0.000 0.896 348 E CB 0.065 29.776 29.700 0.018 0.000 1.012 348 E HN 0.499 nan 8.360 nan 0.000 0.475 349 I N 0.209 120.827 120.570 0.080 0.000 2.845 349 I HA -0.092 4.078 4.170 0.000 0.000 0.296 349 I C 1.199 177.347 176.117 0.052 0.000 1.216 349 I CA 0.341 61.691 61.300 0.084 0.000 1.438 349 I CB 0.560 38.628 38.000 0.114 0.000 1.342 349 I HN -0.193 nan 8.210 nan 0.000 0.577 350 S N 2.523 118.247 115.700 0.041 0.000 2.503 350 S HA 0.240 4.710 4.470 0.000 0.000 0.215 350 S C 0.520 175.132 174.600 0.021 0.000 1.003 350 S CA -0.282 57.934 58.200 0.028 0.000 0.910 350 S CB 0.036 63.250 63.200 0.023 0.000 0.790 350 S HN 0.796 nan 8.310 nan 0.000 0.514 351 E N 1.554 121.768 120.200 0.023 0.000 2.320 351 E HA 0.543 4.893 4.350 0.000 0.000 0.264 351 E C -3.076 173.526 176.600 0.003 0.000 0.923 351 E CA -2.541 53.866 56.400 0.011 0.000 0.796 351 E CB 1.023 30.729 29.700 0.010 0.000 1.262 351 E HN 0.055 nan 8.360 nan 0.000 0.428 352 P HA 0.111 nan 4.420 nan 0.000 0.269 352 P C -0.834 176.439 177.300 -0.044 0.000 1.209 352 P CA -0.106 62.974 63.100 -0.033 0.000 0.776 352 P CB 0.559 32.230 31.700 -0.048 0.000 0.876 353 V N 1.856 121.725 119.914 -0.074 0.000 2.524 353 V HA 0.370 4.490 4.120 0.000 0.000 0.297 353 V C 0.003 176.030 176.094 -0.113 0.000 1.035 353 V CA -0.532 61.707 62.300 -0.103 0.000 0.867 353 V CB 1.792 33.485 31.823 -0.216 0.000 1.004 353 V HN 0.608 nan 8.190 nan 0.000 0.426 354 T N 4.144 118.650 114.554 -0.079 0.000 2.756 354 T HA 0.689 5.039 4.350 0.000 0.000 0.290 354 T C -0.117 174.578 174.700 -0.008 0.000 0.985 354 T CA -0.315 61.738 62.100 -0.079 0.000 0.955 354 T CB 1.173 69.993 68.868 -0.081 0.000 0.930 354 T HN 0.783 nan 8.240 nan 0.000 0.451 355 V N 2.997 122.927 119.914 0.026 0.000 3.503 355 V HA 0.681 4.801 4.120 0.000 0.000 0.294 355 V C 0.004 176.171 176.094 0.122 0.000 1.102 355 V CA -1.202 61.164 62.300 0.109 0.000 0.979 355 V CB 0.628 32.570 31.823 0.198 0.000 1.240 355 V HN 0.948 nan 8.190 nan 0.000 0.444 356 N N -0.986 117.815 118.700 0.168 0.000 2.405 356 N HA 0.714 5.454 4.740 0.000 0.000 0.299 356 N C -1.431 174.208 175.510 0.215 0.000 1.075 356 N CA -0.586 52.584 53.050 0.199 0.000 0.884 356 N CB 2.057 40.687 38.487 0.238 0.000 1.194 356 N HN 0.610 nan 8.380 nan 0.000 0.491 357 V N 2.900 122.925 119.914 0.185 0.000 2.531 357 V HA 0.626 4.746 4.120 0.000 0.000 0.301 357 V C -0.974 175.194 176.094 0.123 0.000 1.034 357 V CA -0.687 61.626 62.300 0.022 0.000 0.865 357 V CB 0.449 32.242 31.823 -0.051 0.000 0.995 357 V HN 0.640 nan 8.190 nan 0.000 0.424 358 F N 2.681 122.585 119.950 -0.075 0.000 2.686 358 F HA 0.814 5.341 4.527 0.000 0.000 0.311 358 F C -1.267 174.478 175.800 -0.092 0.000 1.128 358 F CA -1.387 56.572 58.000 -0.067 0.000 0.946 358 F CB 1.291 40.267 39.000 -0.039 0.000 1.336 358 F HN 0.251 nan 8.300 nan 0.000 0.457 359 L N 1.892 123.175 121.223 0.101 0.000 2.399 359 L HA 0.551 4.891 4.340 0.000 0.000 0.266 359 L C -0.492 176.451 176.870 0.121 0.000 1.114 359 L CA -0.483 54.358 54.840 0.002 0.000 0.804 359 L CB 1.515 43.579 42.059 0.007 0.000 1.146 359 L HN 0.805 nan 8.230 nan 0.000 0.451 360 Q N 2.496 122.313 119.800 0.028 0.000 2.268 360 Q HA 0.325 4.665 4.340 0.000 0.000 0.266 360 Q C -1.114 174.899 176.000 0.022 0.000 1.006 360 Q CA -0.803 55.047 55.803 0.079 0.000 0.824 360 Q CB 1.987 30.793 28.738 0.112 0.000 1.306 360 Q HN 0.505 nan 8.270 nan 0.000 0.424 361 R N 3.344 123.861 120.500 0.029 0.000 2.298 361 R HA 0.144 4.484 4.340 0.000 0.000 0.310 361 R C 0.519 176.825 176.300 0.011 0.000 1.068 361 R CA -0.249 55.858 56.100 0.012 0.000 0.957 361 R CB 0.587 30.894 30.300 0.012 0.000 1.003 361 R HN 0.689 nan 8.270 nan 0.000 0.454 362 L N 3.158 124.381 121.223 0.001 0.000 2.046 362 L HA -0.178 4.162 4.340 0.000 0.000 0.208 362 L C 2.533 179.405 176.870 0.004 0.000 1.077 362 L CA 2.114 56.954 54.840 0.001 0.000 0.747 362 L CB -1.050 41.005 42.059 -0.005 0.000 0.896 362 L HN 0.872 nan 8.230 nan 0.000 0.432 363 T N -1.626 112.930 114.554 0.003 0.000 2.652 363 T HA -0.196 4.154 4.350 0.000 0.000 0.267 363 T C 1.272 175.975 174.700 0.005 0.000 1.039 363 T CA 1.578 63.680 62.100 0.003 0.000 1.153 363 T CB -0.517 68.353 68.868 0.002 0.000 0.863 363 T HN 0.455 nan 8.240 nan 0.000 0.428 364 D N 0.213 120.617 120.400 0.007 0.000 2.433 364 D HA 0.278 4.918 4.640 0.000 0.000 0.211 364 D C 1.555 177.862 176.300 0.011 0.000 1.114 364 D CA 0.348 54.352 54.000 0.007 0.000 0.837 364 D CB -0.604 40.199 40.800 0.005 0.000 0.984 364 D HN 0.684 nan 8.370 nan 0.000 0.505 365 G N 0.353 109.163 108.800 0.017 0.000 2.180 365 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 365 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 365 G C 0.319 175.239 174.900 0.033 0.000 0.989 365 G CA 0.482 45.598 45.100 0.028 0.000 0.692 365 G HN 0.406 nan 8.290 nan 0.000 0.526 366 V N 0.151 120.080 119.914 0.024 0.000 2.740 366 V HA 0.378 4.498 4.120 0.000 0.000 0.303 366 V C 1.255 177.374 176.094 0.042 0.000 1.054 366 V CA 0.052 62.364 62.300 0.020 0.000 1.106 366 V CB 0.968 32.797 31.823 0.011 0.000 0.957 366 V HN 0.473 nan 8.190 nan 0.000 0.486 367 C N 3.011 122.332 119.300 0.035 0.000 2.710 367 C HA 0.815 5.275 4.460 0.000 0.000 0.367 367 C C 0.611 175.626 174.990 0.041 0.000 1.315 367 C CA -0.575 58.491 59.018 0.079 0.000 1.764 367 C CB 1.812 29.574 27.740 0.038 0.000 2.182 367 C HN 0.981 nan 8.230 nan 0.000 0.491 368 S N 0.234 115.988 115.700 0.089 0.000 2.704 368 S HA 0.542 5.012 4.470 0.000 0.000 0.305 368 S C -0.781 173.829 174.600 0.016 0.000 1.107 368 S CA -0.348 57.882 58.200 0.049 0.000 0.993 368 S CB 0.757 64.001 63.200 0.072 0.000 1.110 368 S HN 0.676 nan 8.310 nan 0.000 0.534 369 E N 2.301 122.501 120.200 0.000 0.000 2.415 369 E HA 0.302 4.652 4.350 0.000 0.000 0.262 369 E C -1.973 174.647 176.600 0.034 0.000 1.038 369 E CA -1.420 54.969 56.400 -0.019 0.000 0.921 369 E CB 0.137 29.830 29.700 -0.013 0.000 0.950 369 E HN 0.549 nan 8.360 nan 0.000 0.438 370 P HA 0.329 nan 4.420 nan 0.000 0.278 370 P C -0.796 176.556 177.300 0.087 0.000 1.266 370 P CA -0.609 62.563 63.100 0.119 0.000 0.807 370 P CB 1.032 32.794 31.700 0.103 0.000 1.094 371 L N 1.473 122.762 121.223 0.109 0.000 2.401 371 L HA 0.560 4.900 4.340 0.000 0.000 0.266 371 L C -2.445 174.487 176.870 0.103 0.000 0.991 371 L CA -2.318 52.572 54.840 0.084 0.000 0.818 371 L CB 2.179 44.285 42.059 0.079 0.000 1.321 371 L HN 0.289 nan 8.230 nan 0.000 0.413 372 P HA 0.292 nan 4.420 nan 0.000 0.277 372 P C -1.483 175.897 177.300 0.133 0.000 1.240 372 P CA -0.201 62.950 63.100 0.084 0.000 0.798 372 P CB 1.090 32.810 31.700 0.034 0.000 0.979 373 F N 0.863 120.769 119.950 -0.074 0.000 2.588 373 F HA 0.396 4.923 4.527 -0.000 0.000 0.314 373 F C -0.956 174.717 175.800 -0.211 0.000 1.134 373 F CA -0.267 57.649 58.000 -0.139 0.000 0.961 373 F CB 2.060 40.951 39.000 -0.181 0.000 1.239 373 F HN 0.317 nan 8.300 nan 0.000 0.448 374 T N 4.443 118.471 114.554 -0.878 0.000 2.770 374 T HA 0.472 4.822 4.350 0.000 0.000 0.283 374 T C -1.084 173.249 174.700 -0.611 0.000 0.988 374 T CA -0.193 61.571 62.100 -0.560 0.000 0.957 374 T CB 0.316 68.993 68.868 -0.319 0.000 0.930 374 T HN 0.512 nan 8.240 nan 0.000 0.443 375 Y N 3.734 123.881 120.300 -0.255 0.000 2.359 375 Y HA 0.461 5.011 4.550 -0.001 0.000 0.330 375 Y C 0.511 176.329 175.900 -0.137 0.000 1.143 375 Y CA -0.791 57.229 58.100 -0.133 0.000 1.318 375 Y CB 0.807 39.173 38.460 -0.155 0.000 1.234 375 Y HN 0.480 nan 8.280 nan 0.000 0.522 376 L N 5.701 126.986 121.223 0.102 0.000 2.331 376 L HA 0.517 4.857 4.340 0.000 0.000 0.275 376 L C -2.151 174.758 176.870 0.064 0.000 1.022 376 L CA -2.308 52.556 54.840 0.039 0.000 0.812 376 L CB 0.910 42.974 42.059 0.008 0.000 1.257 376 L HN 0.433 nan 8.230 nan 0.000 0.435 377 P HA 0.197 nan 4.420 nan 0.000 0.271 377 P C -0.561 176.764 177.300 0.042 0.000 1.244 377 P CA -0.386 62.740 63.100 0.043 0.000 0.793 377 P CB 0.507 32.225 31.700 0.030 0.000 0.984 378 R N 0.000 120.523 120.500 0.038 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.120 56.100 0.034 0.000 0.921 378 R CB 0.000 30.318 30.300 0.030 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535