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 1zka_1_A DATA FIRST_RESID 269 DATA SEQUENCE LVPRGSHMNT SELRICRINK ESGPCTGGEE LSLLCDKVQK 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 0.000 176.878 176.870 0.014 0.000 1.165 269 L CA 0.000 54.848 54.840 0.013 0.000 0.813 269 L CB 0.000 42.066 42.059 0.012 0.000 0.961 270 V N 4.249 124.175 119.914 0.019 0.000 2.656 270 V HA 0.638 4.758 4.120 0.000 0.000 0.307 270 V C -2.289 173.817 176.094 0.021 0.000 1.051 270 V CA -1.844 60.465 62.300 0.016 0.000 0.893 270 V CB 2.337 34.168 31.823 0.014 0.000 0.999 270 V HN 0.515 nan 8.190 nan 0.000 0.426 271 P HA 0.390 nan 4.420 nan 0.000 0.271 271 P C -0.809 176.479 177.300 -0.020 0.000 1.220 271 P CA -0.239 62.858 63.100 -0.005 0.000 0.768 271 P CB 0.374 32.066 31.700 -0.014 0.000 0.848 272 R N 3.166 123.633 120.500 -0.054 0.000 2.631 272 R HA 0.545 4.885 4.340 0.000 0.000 0.289 272 R C 0.486 176.597 176.300 -0.316 0.000 1.303 272 R CA 0.208 56.246 56.100 -0.104 0.000 0.989 272 R CB 0.154 30.454 30.300 -0.001 0.000 1.208 272 R HN 0.680 nan 8.270 nan 0.000 0.461 273 G N 2.108 110.770 108.800 -0.229 0.000 2.566 273 G HA2 -0.406 3.555 3.960 0.000 0.000 0.280 273 G HA3 -0.406 3.555 3.960 0.000 0.000 0.280 273 G C 0.592 175.336 174.900 -0.260 0.000 1.225 273 G CA 0.420 45.362 45.100 -0.264 0.000 0.966 273 G HN 1.203 nan 8.290 nan 0.000 0.560 274 S N 0.711 116.245 115.700 -0.276 0.000 2.603 274 S HA 0.384 4.855 4.470 0.000 0.000 0.220 274 S C 0.709 175.264 174.600 -0.075 0.000 0.967 274 S CA 1.230 59.350 58.200 -0.133 0.000 0.920 274 S CB -0.361 62.806 63.200 -0.055 0.000 0.773 274 S HN 1.571 nan 8.310 nan 0.000 0.529 275 H N -1.326 117.739 119.070 -0.008 0.000 2.869 275 H HA 0.758 5.314 4.556 0.000 0.000 0.342 275 H C -0.623 174.701 175.328 -0.008 0.000 1.250 275 H CA -1.629 54.414 56.048 -0.009 0.000 1.217 275 H CB 0.264 30.018 29.762 -0.013 0.000 1.917 275 H HN -0.035 nan 8.280 nan 0.000 0.586 276 M N 1.589 121.321 119.600 0.219 0.000 2.114 276 M HA 0.328 4.808 4.480 0.000 0.000 0.332 276 M C -0.837 175.533 176.300 0.117 0.000 1.014 276 M CA -0.166 55.209 55.300 0.125 0.000 0.956 276 M CB 0.740 33.377 32.600 0.063 0.000 1.551 276 M HN 0.731 nan 8.290 nan 0.000 0.427 277 N N 0.784 119.550 118.700 0.110 0.000 2.508 277 N HA 0.544 5.284 4.740 0.000 0.000 0.285 277 N C -0.402 175.127 175.510 0.033 0.000 1.144 277 N CA -0.223 52.868 53.050 0.068 0.000 0.978 277 N CB 1.795 40.327 38.487 0.075 0.000 1.180 277 N HN 0.501 nan 8.380 nan 0.000 0.484 278 T N -1.426 113.137 114.554 0.016 0.000 2.864 278 T HA 0.232 4.582 4.350 0.000 0.000 0.299 278 T C 0.468 175.170 174.700 0.003 0.000 1.166 278 T CA -0.636 61.469 62.100 0.009 0.000 1.007 278 T CB 1.169 70.040 68.868 0.004 0.000 1.219 278 T HN 0.484 nan 8.240 nan 0.000 0.506 279 S N 0.937 116.638 115.700 0.002 0.000 2.575 279 S HA 0.175 4.645 4.470 0.000 0.000 0.215 279 S C 1.234 175.832 174.600 -0.002 0.000 0.966 279 S CA -0.033 58.167 58.200 -0.000 0.000 0.911 279 S CB -0.211 62.989 63.200 0.001 0.000 0.780 279 S HN 0.767 nan 8.310 nan 0.000 0.514 280 E N 1.624 121.823 120.200 -0.002 0.000 2.006 280 E HA 0.029 4.379 4.350 0.000 0.000 0.192 280 E C 0.051 176.648 176.600 -0.006 0.000 0.993 280 E CA 0.659 57.057 56.400 -0.003 0.000 0.808 280 E CB -0.286 29.412 29.700 -0.002 0.000 0.764 280 E HN 0.490 nan 8.360 nan 0.000 0.449 281 L N 1.377 122.595 121.223 -0.008 0.000 2.380 281 L HA 0.268 4.608 4.340 0.000 0.000 0.273 281 L C 0.459 177.320 176.870 -0.016 0.000 1.138 281 L CA -0.089 54.743 54.840 -0.012 0.000 0.832 281 L CB 0.454 42.503 42.059 -0.016 0.000 1.124 281 L HN 0.065 nan 8.230 nan 0.000 0.454 282 R N 3.539 124.028 120.500 -0.018 0.000 2.561 282 R HA 0.481 4.821 4.340 0.000 0.000 0.266 282 R C -1.590 174.693 176.300 -0.027 0.000 1.091 282 R CA -0.594 55.493 56.100 -0.021 0.000 0.927 282 R CB 1.924 32.215 30.300 -0.016 0.000 1.240 282 R HN 0.580 nan 8.270 nan 0.000 0.449 283 I N 3.619 124.169 120.570 -0.034 0.000 2.315 283 I HA 0.149 4.319 4.170 0.000 0.000 0.291 283 I C 1.216 177.313 176.117 -0.033 0.000 1.006 283 I CA -0.508 60.767 61.300 -0.041 0.000 1.265 283 I CB 1.526 39.492 38.000 -0.056 0.000 1.387 283 I HN 0.669 nan 8.210 nan 0.000 0.475 284 C N 4.787 124.069 119.300 -0.029 0.000 2.475 284 C HA 0.090 4.550 4.460 0.000 0.000 0.279 284 C C 1.074 176.050 174.990 -0.024 0.000 1.322 284 C CA 0.160 59.165 59.018 -0.023 0.000 1.734 284 C CB -0.985 26.744 27.740 -0.018 0.000 2.005 284 C HN 0.890 nan 8.230 nan 0.000 0.495 285 R N -0.875 119.608 120.500 -0.028 0.000 3.062 285 R HA 0.435 4.775 4.340 0.000 0.000 0.279 285 R C -2.069 174.214 176.300 -0.027 0.000 1.003 285 R CA -0.720 55.364 56.100 -0.026 0.000 0.872 285 R CB -0.005 30.283 30.300 -0.019 0.000 1.280 285 R HN 0.175 nan 8.270 nan 0.000 0.516 286 I N 2.692 123.248 120.570 -0.024 0.000 2.377 286 I HA 0.196 4.366 4.170 0.000 0.000 0.293 286 I C 1.213 177.329 176.117 -0.001 0.000 0.987 286 I CA -1.202 60.089 61.300 -0.014 0.000 1.185 286 I CB 1.785 39.775 38.000 -0.016 0.000 1.341 286 I HN 0.845 nan 8.210 nan 0.000 0.455 287 N N 5.848 124.551 118.700 0.006 0.000 2.094 287 N HA -0.173 4.567 4.740 0.000 0.000 0.191 287 N C 0.050 175.569 175.510 0.015 0.000 1.023 287 N CA 1.489 54.544 53.050 0.009 0.000 0.857 287 N CB -0.038 38.457 38.487 0.013 0.000 1.013 287 N HN 0.573 nan 8.380 nan 0.000 0.426 288 K N 0.058 120.474 120.400 0.025 0.000 2.324 288 K HA 0.272 4.592 4.320 0.000 0.000 0.253 288 K C -0.144 176.477 176.600 0.035 0.000 0.932 288 K CA -0.395 55.910 56.287 0.030 0.000 0.799 288 K CB 2.171 34.694 32.500 0.039 0.000 1.154 288 K HN 0.054 nan 8.250 nan 0.000 0.425 289 E N 0.610 120.827 120.200 0.028 0.000 2.479 289 E HA -0.009 4.342 4.350 0.000 0.000 0.193 289 E C -0.111 176.514 176.600 0.042 0.000 1.049 289 E CA 0.059 56.475 56.400 0.027 0.000 0.870 289 E CB 0.513 30.222 29.700 0.014 0.000 0.944 289 E HN 0.578 nan 8.360 nan 0.000 0.492 290 S N -1.025 114.705 115.700 0.050 0.000 2.625 290 S HA 0.817 5.287 4.470 0.000 0.000 0.271 290 S C -0.218 174.419 174.600 0.061 0.000 1.161 290 S CA -0.534 57.701 58.200 0.058 0.000 0.820 290 S CB 2.301 65.524 63.200 0.038 0.000 1.137 290 S HN 0.112 nan 8.310 nan 0.000 0.470 291 G N 0.288 109.124 108.800 0.060 0.000 2.451 291 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 291 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 291 G C -3.328 171.593 174.900 0.034 0.000 1.427 291 G CA -0.773 44.355 45.100 0.048 0.000 0.792 291 G HN 0.760 nan 8.290 nan 0.000 0.498 292 P HA 0.183 nan 4.420 nan 0.000 0.268 292 P C 1.534 178.832 177.300 -0.004 0.000 1.204 292 P CA -0.006 63.096 63.100 0.004 0.000 0.768 292 P CB 0.868 32.568 31.700 0.000 0.000 0.842 293 C N 0.525 119.814 119.300 -0.018 0.000 2.430 293 C HA -0.067 4.393 4.460 0.000 0.000 0.288 293 C C 2.101 177.063 174.990 -0.046 0.000 1.448 293 C CA 0.726 59.719 59.018 -0.042 0.000 1.784 293 C CB -2.262 25.441 27.740 -0.063 0.000 1.776 293 C HN 0.597 nan 8.230 nan 0.000 0.547 294 T N 0.687 115.223 114.554 -0.030 0.000 2.867 294 T HA 0.351 4.701 4.350 0.000 0.000 0.268 294 T C 1.463 176.147 174.700 -0.026 0.000 1.057 294 T CA 1.684 63.769 62.100 -0.026 0.000 1.136 294 T CB -0.806 68.052 68.868 -0.017 0.000 0.874 294 T HN 1.431 nan 8.240 nan 0.000 0.466 295 G N 0.294 109.077 108.800 -0.030 0.000 2.642 295 G HA2 0.162 4.123 3.960 0.000 0.000 0.231 295 G HA3 0.162 4.123 3.960 0.000 0.000 0.231 295 G C 0.855 175.736 174.900 -0.030 0.000 1.338 295 G CA -0.171 44.902 45.100 -0.045 0.000 0.883 295 G HN 1.309 nan 8.290 nan 0.000 0.570 296 G N -0.881 107.898 108.800 -0.036 0.000 2.196 296 G HA2 -0.202 3.758 3.960 0.000 0.000 0.268 296 G HA3 -0.202 3.758 3.960 0.000 0.000 0.268 296 G C 0.441 175.338 174.900 -0.006 0.000 0.975 296 G CA 1.934 47.024 45.100 -0.016 0.000 0.648 296 G HN 1.553 nan 8.290 nan 0.000 0.538 297 E N 0.620 120.814 120.200 -0.009 0.000 2.331 297 E HA 0.422 4.772 4.350 0.000 0.000 0.272 297 E C 0.151 176.764 176.600 0.021 0.000 1.036 297 E CA -0.483 55.923 56.400 0.009 0.000 0.864 297 E CB 0.405 30.114 29.700 0.015 0.000 1.035 297 E HN 0.415 nan 8.360 nan 0.000 0.408 298 E N 5.072 125.289 120.200 0.030 0.000 2.167 298 E HA 0.296 4.646 4.350 0.000 0.000 0.284 298 E C -0.900 175.726 176.600 0.045 0.000 1.016 298 E CA -0.347 56.077 56.400 0.040 0.000 0.817 298 E CB 0.570 30.292 29.700 0.038 0.000 1.080 298 E HN 0.423 nan 8.360 nan 0.000 0.397 299 L N 2.347 123.602 121.223 0.054 0.000 2.250 299 L HA 0.631 4.971 4.340 0.000 0.000 0.252 299 L C -0.508 176.382 176.870 0.034 0.000 1.054 299 L CA -1.141 53.732 54.840 0.054 0.000 0.856 299 L CB 2.096 44.209 42.059 0.090 0.000 1.443 299 L HN 0.645 nan 8.230 nan 0.000 0.427 300 S N 0.640 116.354 115.700 0.022 0.000 2.537 300 S HA 0.825 5.295 4.470 0.000 0.000 0.270 300 S C -1.341 173.251 174.600 -0.014 0.000 1.142 300 S CA -0.776 57.421 58.200 -0.005 0.000 0.870 300 S CB 2.149 65.358 63.200 0.014 0.000 1.112 300 S HN 0.564 nan 8.310 nan 0.000 0.466 301 L N -0.448 120.749 121.223 -0.044 0.000 2.359 301 L HA 0.838 5.178 4.340 0.000 0.000 0.256 301 L C -1.411 175.432 176.870 -0.045 0.000 1.026 301 L CA -1.062 53.752 54.840 -0.043 0.000 0.828 301 L CB 0.842 42.865 42.059 -0.060 0.000 1.406 301 L HN 0.768 nan 8.230 nan 0.000 0.413 302 L N 1.462 122.665 121.223 -0.034 0.000 2.325 302 L HA 0.873 5.213 4.340 0.000 0.000 0.278 302 L C -0.369 176.482 176.870 -0.033 0.000 1.023 302 L CA -0.582 54.242 54.840 -0.027 0.000 0.811 302 L CB 1.732 43.781 42.059 -0.016 0.000 1.249 302 L HN 1.075 nan 8.230 nan 0.000 0.431 303 C N -1.160 118.122 119.300 -0.030 0.000 3.291 303 C HA 0.616 5.076 4.460 0.000 0.000 0.316 303 C C -0.269 174.710 174.990 -0.018 0.000 1.391 303 C CA -0.973 58.028 59.018 -0.029 0.000 1.394 303 C CB 1.746 29.462 27.740 -0.039 0.000 1.744 303 C HN 0.696 nan 8.230 nan 0.000 0.461 304 D N 0.179 120.570 120.400 -0.015 0.000 2.348 304 D HA 0.240 4.880 4.640 0.000 0.000 0.272 304 D C -0.125 176.171 176.300 -0.007 0.000 1.237 304 D CA -0.189 53.806 54.000 -0.009 0.000 1.042 304 D CB 0.254 41.049 40.800 -0.008 0.000 1.117 304 D HN 0.539 nan 8.370 nan 0.000 0.548 305 K N 0.340 120.738 120.400 -0.003 0.000 2.453 305 K HA 0.195 4.515 4.320 0.000 0.000 0.280 305 K C -0.445 176.155 176.600 -0.000 0.000 1.045 305 K CA 0.093 56.379 56.287 -0.000 0.000 1.059 305 K CB 0.004 32.505 32.500 0.002 0.000 0.901 305 K HN 0.216 nan 8.250 nan 0.000 0.475 306 V N 0.727 120.642 119.914 0.002 0.000 3.007 306 V HA 0.358 4.478 4.120 0.000 0.000 0.311 306 V C -1.023 175.079 176.094 0.013 0.000 1.120 306 V CA -1.204 61.100 62.300 0.008 0.000 0.980 306 V CB 1.970 33.799 31.823 0.009 0.000 1.033 306 V HN 0.629 nan 8.190 nan 0.000 0.429 307 Q N 2.573 122.384 119.800 0.018 0.000 2.360 307 Q HA 0.336 4.676 4.340 0.000 0.000 0.254 307 Q C 1.050 177.070 176.000 0.033 0.000 0.975 307 Q CA -0.397 55.418 55.803 0.019 0.000 0.912 307 Q CB 1.898 30.644 28.738 0.013 0.000 1.212 307 Q HN 0.917 nan 8.270 nan 0.000 0.452 308 K N 2.357 122.778 120.400 0.034 0.000 2.173 308 K HA -0.248 4.072 4.320 0.000 0.000 0.207 308 K C 1.043 177.673 176.600 0.051 0.000 1.046 308 K CA 1.778 58.099 56.287 0.057 0.000 0.929 308 K CB 0.129 32.651 32.500 0.036 0.000 0.720 308 K HN 0.542 nan 8.250 nan 0.000 0.453 309 E N 1.028 121.242 120.200 0.023 0.000 2.489 309 E HA -0.080 4.270 4.350 0.000 0.000 0.193 309 E C -0.268 176.330 176.600 -0.003 0.000 1.057 309 E CA 0.622 57.025 56.400 0.003 0.000 0.866 309 E CB 0.130 29.829 29.700 -0.002 0.000 0.916 309 E HN 0.371 nan 8.360 nan 0.000 0.500 310 D N 0.189 120.596 120.400 0.011 0.000 2.945 310 D HA 0.342 4.982 4.640 0.000 0.000 0.340 310 D C -1.474 174.839 176.300 0.022 0.000 1.240 310 D CA -0.458 53.545 54.000 0.005 0.000 0.749 310 D CB -0.139 40.662 40.800 0.002 0.000 1.217 310 D HN 0.077 nan 8.370 nan 0.000 0.514 311 I N 0.527 121.123 120.570 0.043 0.000 3.004 311 I HA 0.660 4.831 4.170 0.000 0.000 0.305 311 I C -1.514 174.688 176.117 0.142 0.000 1.312 311 I CA -0.330 61.027 61.300 0.095 0.000 0.992 311 I CB 2.056 40.139 38.000 0.139 0.000 1.282 311 I HN 0.135 nan 8.210 nan 0.000 0.449 312 S N 3.743 119.554 115.700 0.185 0.000 2.588 312 S HA 0.858 5.328 4.470 0.000 0.000 0.269 312 S C -1.831 172.927 174.600 0.263 0.000 1.157 312 S CA -0.760 57.576 58.200 0.228 0.000 0.824 312 S CB 1.580 64.802 63.200 0.037 0.000 1.126 312 S HN 0.486 nan 8.310 nan 0.000 0.464 313 V N 1.574 121.703 119.914 0.358 0.000 2.487 313 V HA 0.675 4.795 4.120 0.000 0.000 0.298 313 V C -0.725 175.506 176.094 0.228 0.000 1.028 313 V CA -0.536 61.910 62.300 0.242 0.000 0.860 313 V CB 1.464 33.446 31.823 0.265 0.000 0.991 313 V HN 0.859 nan 8.190 nan 0.000 0.427 314 V N 4.806 124.794 119.914 0.124 0.000 2.628 314 V HA 0.587 4.707 4.120 0.000 0.000 0.306 314 V C -0.877 175.291 176.094 0.124 0.000 1.045 314 V CA -0.655 61.715 62.300 0.116 0.000 0.905 314 V CB 1.892 33.699 31.823 -0.026 0.000 0.997 314 V HN 0.629 nan 8.190 nan 0.000 0.436 315 F N 2.580 122.463 119.950 -0.110 0.000 2.458 315 F HA 0.793 5.320 4.527 -0.000 0.000 0.336 315 F C 0.448 176.108 175.800 -0.233 0.000 1.114 315 F CA -0.265 57.709 58.000 -0.043 0.000 0.987 315 F CB 2.099 41.169 39.000 0.116 0.000 1.130 315 F HN 0.634 nan 8.300 nan 0.000 0.458 316 S N 0.856 116.633 115.700 0.129 0.000 2.587 316 S HA 0.852 5.322 4.470 0.000 0.000 0.269 316 S C -0.759 174.016 174.600 0.292 0.000 1.154 316 S CA -0.465 57.795 58.200 0.101 0.000 0.824 316 S CB 1.860 65.052 63.200 -0.013 0.000 1.118 316 S HN 0.771 nan 8.310 nan 0.000 0.462 317 T N -1.926 112.830 114.554 0.336 0.000 2.742 317 T HA 0.809 5.159 4.350 0.000 0.000 0.282 317 T C 1.422 176.227 174.700 0.175 0.000 1.025 317 T CA -0.334 61.919 62.100 0.254 0.000 1.020 317 T CB 0.813 69.849 68.868 0.280 0.000 1.317 317 T HN 1.526 nan 8.240 nan 0.000 0.538 318 A N 0.653 123.548 122.820 0.125 0.000 1.978 318 A HA 0.033 4.353 4.320 0.000 0.000 0.220 318 A C 2.252 179.890 177.584 0.091 0.000 1.170 318 A CA 2.245 54.333 52.037 0.084 0.000 0.636 318 A CB -1.187 17.847 19.000 0.058 0.000 0.810 318 A HN 1.287 nan 8.150 nan 0.000 0.448 319 S N -4.363 111.418 115.700 0.135 0.000 2.578 319 S HA 0.250 4.720 4.470 0.000 0.000 0.228 319 S C -0.116 174.612 174.600 0.214 0.000 1.022 319 S CA -0.279 58.004 58.200 0.138 0.000 0.967 319 S CB -0.224 63.046 63.200 0.116 0.000 0.914 319 S HN 0.647 nan 8.310 nan 0.000 0.515 320 W N 1.575 122.900 121.300 0.041 0.000 2.781 320 W HA 0.757 5.418 4.660 0.000 0.000 0.345 320 W C -1.201 175.357 176.519 0.065 0.000 1.085 320 W CA -0.616 56.758 57.345 0.047 0.000 1.198 320 W CB 1.340 30.828 29.460 0.046 0.000 1.423 320 W HN 0.090 nan 8.180 nan 0.000 0.532 321 E N 2.808 122.347 120.200 -1.102 0.000 2.291 321 E HA 0.537 4.887 4.350 0.000 0.000 0.276 321 E C -1.068 174.742 176.600 -1.318 0.000 0.896 321 E CA -0.756 54.996 56.400 -1.079 0.000 0.774 321 E CB 1.564 31.013 29.700 -0.419 0.000 1.227 321 E HN 0.716 nan 8.360 nan 0.000 0.413 322 G N 3.204 111.284 108.800 -1.199 0.000 2.591 322 G HA2 0.508 4.468 3.960 0.000 0.000 0.306 322 G HA3 0.508 4.468 3.960 0.000 0.000 0.306 322 G C -1.035 173.745 174.900 -0.201 0.000 1.334 322 G CA -0.648 44.121 45.100 -0.553 0.000 0.981 322 G HN 0.360 nan 8.290 nan 0.000 0.491 323 R N 0.552 120.991 120.500 -0.101 0.000 2.407 323 R HA 0.637 4.977 4.340 0.000 0.000 0.303 323 R C 0.306 176.612 176.300 0.010 0.000 0.981 323 R CA -0.473 55.621 56.100 -0.009 0.000 0.905 323 R CB 2.018 32.299 30.300 -0.032 0.000 1.099 323 R HN 0.648 nan 8.270 nan 0.000 0.459 324 A N 1.590 124.482 122.820 0.120 0.000 2.332 324 A HA 0.124 4.444 4.320 0.000 0.000 0.258 324 A C -0.476 177.198 177.584 0.150 0.000 1.087 324 A CA -0.248 51.867 52.037 0.130 0.000 0.802 324 A CB 0.529 19.715 19.000 0.310 0.000 1.042 324 A HN 0.685 nan 8.150 nan 0.000 0.489 325 D N -0.217 120.268 120.400 0.141 0.000 2.308 325 D HA 0.629 5.269 4.640 0.000 0.000 0.242 325 D C -0.787 175.649 176.300 0.226 0.000 1.059 325 D CA -0.060 53.988 54.000 0.081 0.000 0.830 325 D CB 0.452 41.268 40.800 0.027 0.000 1.161 325 D HN 0.466 nan 8.370 nan 0.000 0.494 326 F N 0.563 120.509 119.950 -0.006 0.000 2.817 326 F HA 0.656 5.183 4.527 0.000 0.000 0.317 326 F C -1.214 174.575 175.800 -0.019 0.000 1.168 326 F CA -1.067 56.927 58.000 -0.010 0.000 0.911 326 F CB 0.472 39.466 39.000 -0.010 0.000 1.337 326 F HN 0.211 nan 8.300 nan 0.000 0.464 327 S N -0.401 115.392 115.700 0.155 0.000 2.709 327 S HA 0.393 4.863 4.470 0.000 0.000 0.302 327 S C 0.136 174.810 174.600 0.125 0.000 1.127 327 S CA -0.656 57.556 58.200 0.019 0.000 0.905 327 S CB 1.911 65.120 63.200 0.015 0.000 1.151 327 S HN 0.835 nan 8.310 nan 0.000 0.510 328 Q N 0.114 119.938 119.800 0.041 0.000 2.181 328 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 328 Q C 2.202 178.214 176.000 0.020 0.000 0.980 328 Q CA 1.607 57.439 55.803 0.048 0.000 0.862 328 Q CB -0.604 28.143 28.738 0.016 0.000 0.905 328 Q HN 0.876 nan 8.270 nan 0.000 0.429 329 A N 0.954 123.786 122.820 0.020 0.000 2.172 329 A HA -0.146 4.175 4.320 0.000 0.000 0.216 329 A C 1.181 178.717 177.584 -0.081 0.000 1.154 329 A CA 1.148 53.191 52.037 0.010 0.000 0.701 329 A CB 0.032 19.061 19.000 0.048 0.000 0.789 329 A HN 0.216 nan 8.150 nan 0.000 0.465 330 D N -0.597 119.750 120.400 -0.089 0.000 2.349 330 D HA 0.137 4.777 4.640 0.000 0.000 0.214 330 D C -0.269 175.698 176.300 -0.557 0.000 1.063 330 D CA 0.322 54.174 54.000 -0.247 0.000 0.847 330 D CB 0.567 41.399 40.800 0.053 0.000 0.933 330 D HN 0.144 nan 8.370 nan 0.000 0.513 331 V N 3.281 122.949 119.914 -0.409 0.000 2.320 331 V HA 0.092 4.212 4.120 0.000 0.000 0.265 331 V C -0.120 175.774 176.094 -0.332 0.000 1.048 331 V CA -0.516 61.602 62.300 -0.304 0.000 0.865 331 V CB 0.580 32.357 31.823 -0.076 0.000 1.043 331 V HN 0.109 nan 8.190 nan 0.000 0.474 332 H N 4.540 123.605 119.070 -0.008 0.000 2.488 332 H HA 0.424 4.980 4.556 0.000 0.000 0.322 332 H C 0.132 175.458 175.328 -0.003 0.000 1.078 332 H CA -0.511 55.536 56.048 -0.001 0.000 1.260 332 H CB 1.440 31.200 29.762 -0.003 0.000 1.425 332 H HN 0.472 nan 8.280 nan 0.000 0.471 333 R N 2.940 123.511 120.500 0.118 0.000 2.265 333 R HA 0.140 4.480 4.340 0.000 0.000 0.314 333 R C -0.250 176.090 176.300 0.066 0.000 1.053 333 R CA -0.244 55.896 56.100 0.067 0.000 0.931 333 R CB 0.632 30.961 30.300 0.048 0.000 1.024 333 R HN 0.827 nan 8.270 nan 0.000 0.457 334 Q N 3.562 123.390 119.800 0.047 0.000 2.687 334 Q HA 0.549 4.889 4.340 0.000 0.000 0.305 334 Q C -1.100 174.915 176.000 0.025 0.000 1.006 334 Q CA -1.007 54.817 55.803 0.034 0.000 0.763 334 Q CB 1.687 30.444 28.738 0.031 0.000 1.506 334 Q HN 0.449 nan 8.270 nan 0.000 0.459 335 I N 0.508 121.091 120.570 0.021 0.000 2.534 335 I HA 0.681 4.851 4.170 0.000 0.000 0.288 335 I C -1.212 174.920 176.117 0.024 0.000 1.077 335 I CA -0.974 60.338 61.300 0.020 0.000 1.051 335 I CB 2.203 40.214 38.000 0.018 0.000 1.234 335 I HN 0.809 nan 8.210 nan 0.000 0.425 336 A N 7.523 130.359 122.820 0.026 0.000 2.330 336 A HA 0.869 5.189 4.320 0.000 0.000 0.327 336 A C -0.792 176.822 177.584 0.049 0.000 1.155 336 A CA -0.471 51.586 52.037 0.035 0.000 0.803 336 A CB 0.973 19.987 19.000 0.022 0.000 1.208 336 A HN 0.666 nan 8.150 nan 0.000 0.477 337 I N 2.953 123.574 120.570 0.086 0.000 2.410 337 I HA 0.291 4.461 4.170 0.000 0.000 0.286 337 I C -0.691 175.546 176.117 0.200 0.000 1.009 337 I CA -0.781 60.598 61.300 0.131 0.000 1.111 337 I CB 1.820 39.900 38.000 0.135 0.000 1.262 337 I HN 0.297 nan 8.210 nan 0.000 0.443 338 V N 7.593 127.578 119.914 0.118 0.000 2.509 338 V HA 0.510 4.631 4.120 0.000 0.000 0.284 338 V C -0.328 175.836 176.094 0.118 0.000 1.047 338 V CA -0.202 62.110 62.300 0.020 0.000 0.952 338 V CB 1.083 32.895 31.823 -0.018 0.000 0.988 338 V HN 0.624 nan 8.190 nan 0.000 0.469 339 F N 2.102 122.024 119.950 -0.045 0.000 2.773 339 F HA 0.654 5.181 4.527 0.001 0.000 0.314 339 F C -1.012 174.756 175.800 -0.053 0.000 1.160 339 F CA -1.483 56.486 58.000 -0.052 0.000 0.920 339 F CB 1.654 40.612 39.000 -0.070 0.000 1.323 339 F HN 0.178 nan 8.300 nan 0.000 0.457 340 K N 1.913 122.436 120.400 0.205 0.000 2.213 340 K HA 0.425 4.745 4.320 0.000 0.000 0.270 340 K C -0.418 176.330 176.600 0.246 0.000 1.002 340 K CA -0.572 55.780 56.287 0.109 0.000 0.868 340 K CB 1.726 34.270 32.500 0.073 0.000 1.093 340 K HN 0.898 nan 8.250 nan 0.000 0.454 341 T N 1.076 115.727 114.554 0.163 0.000 2.898 341 T HA 0.281 4.631 4.350 0.000 0.000 0.301 341 T C -1.681 173.112 174.700 0.155 0.000 1.049 341 T CA -1.245 60.963 62.100 0.180 0.000 1.095 341 T CB 0.605 69.527 68.868 0.090 0.000 0.976 341 T HN 0.367 nan 8.240 nan 0.000 0.539 342 P HA 0.448 nan 4.420 nan 0.000 0.282 342 P C -2.678 174.730 177.300 0.180 0.000 1.259 342 P CA -1.803 61.374 63.100 0.129 0.000 0.826 342 P CB 0.210 31.967 31.700 0.095 0.000 1.064 343 P HA 0.137 nan 4.420 nan 0.000 0.277 343 P C -0.667 176.576 177.300 -0.095 0.000 1.240 343 P CA -0.257 62.848 63.100 0.008 0.000 0.798 343 P CB 0.532 32.225 31.700 -0.011 0.000 0.979 344 Y N 1.093 121.059 120.300 -0.557 0.000 2.357 344 Y HA 0.007 4.557 4.550 -0.000 0.000 0.340 344 Y C 2.011 177.762 175.900 -0.249 0.000 1.260 344 Y CA -0.003 57.729 58.100 -0.614 0.000 1.425 344 Y CB 0.527 38.380 38.460 -1.012 0.000 1.326 344 Y HN 0.597 nan 8.280 nan 0.000 0.580 345 E N 1.047 120.630 120.200 -1.028 0.000 2.070 345 E HA -0.256 4.094 4.350 0.000 0.000 0.197 345 E C -0.353 175.917 176.600 -0.551 0.000 1.004 345 E CA 1.676 57.636 56.400 -0.734 0.000 0.805 345 E CB -0.040 29.191 29.700 -0.783 0.000 0.744 345 E HN 0.659 nan 8.360 nan 0.000 0.451 346 D N -0.873 119.117 120.400 -0.684 0.000 2.392 346 D HA 0.118 4.758 4.640 0.000 0.000 0.228 346 D C 0.437 176.725 176.300 -0.019 0.000 1.074 346 D CA -0.172 53.702 54.000 -0.211 0.000 0.838 346 D CB 1.156 41.907 40.800 -0.083 0.000 1.067 346 D HN 0.066 nan 8.370 nan 0.000 0.511 347 L N 2.573 123.776 121.223 -0.033 0.000 2.492 347 L HA 0.115 4.455 4.340 0.000 0.000 0.223 347 L C 1.051 177.935 176.870 0.023 0.000 1.132 347 L CA 0.465 55.307 54.840 0.003 0.000 0.850 347 L CB 0.121 42.170 42.059 -0.017 0.000 0.966 347 L HN 0.368 nan 8.230 nan 0.000 0.454 348 E N 1.396 121.609 120.200 0.021 0.000 2.370 348 E HA 0.171 4.521 4.350 0.000 0.000 0.194 348 E C 0.418 177.042 176.600 0.040 0.000 1.057 348 E CA -0.178 56.236 56.400 0.024 0.000 1.011 348 E CB -0.261 29.446 29.700 0.012 0.000 1.132 348 E HN 0.481 nan 8.360 nan 0.000 0.450 349 I N -0.934 119.676 120.570 0.067 0.000 2.588 349 I HA 0.073 4.243 4.170 0.000 0.000 0.283 349 I C 1.013 177.158 176.117 0.046 0.000 1.119 349 I CA -0.102 61.243 61.300 0.075 0.000 1.419 349 I CB 0.968 39.036 38.000 0.113 0.000 1.394 349 I HN -0.199 nan 8.210 nan 0.000 0.562 350 S N 2.358 118.080 115.700 0.036 0.000 2.524 350 S HA 0.231 4.701 4.470 0.000 0.000 0.215 350 S C 0.315 174.926 174.600 0.018 0.000 0.986 350 S CA -0.294 57.920 58.200 0.024 0.000 0.911 350 S CB -0.047 63.165 63.200 0.019 0.000 0.805 350 S HN 0.859 nan 8.310 nan 0.000 0.501 351 E N 1.389 121.600 120.200 0.019 0.000 2.317 351 E HA 0.460 4.811 4.350 0.000 0.000 0.270 351 E C -3.153 173.447 176.600 -0.000 0.000 0.885 351 E CA -2.750 53.655 56.400 0.008 0.000 0.760 351 E CB 1.758 31.463 29.700 0.009 0.000 1.227 351 E HN -0.014 nan 8.360 nan 0.000 0.434 352 P HA -0.012 nan 4.420 nan 0.000 0.262 352 P C -1.208 176.063 177.300 -0.048 0.000 1.182 352 P CA 0.048 63.126 63.100 -0.037 0.000 0.761 352 P CB 0.501 32.171 31.700 -0.052 0.000 0.795 353 V N 3.437 123.306 119.914 -0.075 0.000 2.378 353 V HA 0.345 4.466 4.120 0.000 0.000 0.288 353 V C 0.345 176.365 176.094 -0.123 0.000 1.016 353 V CA -0.404 61.832 62.300 -0.108 0.000 0.840 353 V CB 1.685 33.374 31.823 -0.223 0.000 0.994 353 V HN 0.515 nan 8.190 nan 0.000 0.431 354 T N 5.293 119.792 114.554 -0.091 0.000 2.743 354 T HA 0.633 4.983 4.350 0.000 0.000 0.292 354 T C -0.177 174.506 174.700 -0.028 0.000 0.972 354 T CA -0.320 61.724 62.100 -0.093 0.000 0.967 354 T CB 0.965 69.781 68.868 -0.088 0.000 0.926 354 T HN 0.693 nan 8.240 nan 0.000 0.459 355 V N 3.317 123.232 119.914 0.002 0.000 3.488 355 V HA 0.692 4.813 4.120 0.000 0.000 0.291 355 V C 0.034 176.189 176.094 0.103 0.000 1.163 355 V CA -1.166 61.184 62.300 0.083 0.000 0.971 355 V CB 0.815 32.734 31.823 0.161 0.000 1.245 355 V HN 0.918 nan 8.190 nan 0.000 0.456 356 N N -1.040 117.748 118.700 0.147 0.000 2.405 356 N HA 0.711 5.451 4.740 0.000 0.000 0.299 356 N C -1.436 174.184 175.510 0.182 0.000 1.075 356 N CA -0.552 52.602 53.050 0.173 0.000 0.884 356 N CB 2.036 40.651 38.487 0.214 0.000 1.194 356 N HN 0.591 nan 8.380 nan 0.000 0.491 357 V N 3.126 123.137 119.914 0.162 0.000 2.531 357 V HA 0.605 4.725 4.120 0.000 0.000 0.301 357 V C -0.987 175.189 176.094 0.137 0.000 1.034 357 V CA -0.618 61.703 62.300 0.036 0.000 0.865 357 V CB 0.512 32.315 31.823 -0.034 0.000 0.995 357 V HN 0.628 nan 8.190 nan 0.000 0.424 358 F N 3.200 123.113 119.950 -0.062 0.000 2.662 358 F HA 0.837 5.365 4.527 0.000 0.000 0.312 358 F C -1.400 174.350 175.800 -0.082 0.000 1.113 358 F CA -1.372 56.594 58.000 -0.056 0.000 0.951 358 F CB 1.397 40.378 39.000 -0.032 0.000 1.344 358 F HN 0.246 nan 8.300 nan 0.000 0.462 359 L N 1.785 123.097 121.223 0.148 0.000 2.343 359 L HA 0.597 4.937 4.340 0.000 0.000 0.275 359 L C -0.614 176.357 176.870 0.169 0.000 1.056 359 L CA -0.599 54.259 54.840 0.030 0.000 0.804 359 L CB 1.741 43.813 42.059 0.023 0.000 1.203 359 L HN 0.801 nan 8.230 nan 0.000 0.440 360 Q N 2.449 122.283 119.800 0.057 0.000 2.289 360 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 360 Q C -1.134 174.886 176.000 0.032 0.000 1.038 360 Q CA -0.859 55.007 55.803 0.104 0.000 0.812 360 Q CB 2.241 31.065 28.738 0.145 0.000 1.300 360 Q HN 0.513 nan 8.270 nan 0.000 0.427 361 R N 3.215 123.737 120.500 0.036 0.000 2.340 361 R HA 0.151 4.492 4.340 0.000 0.000 0.300 361 R C 0.398 176.706 176.300 0.014 0.000 1.069 361 R CA -0.295 55.814 56.100 0.015 0.000 0.984 361 R CB 0.560 30.869 30.300 0.016 0.000 1.003 361 R HN 0.693 nan 8.270 nan 0.000 0.459 362 L N 3.176 124.401 121.223 0.003 0.000 2.027 362 L HA -0.145 4.195 4.340 0.000 0.000 0.206 362 L C 2.436 179.309 176.870 0.005 0.000 1.074 362 L CA 2.197 57.038 54.840 0.002 0.000 0.745 362 L CB -1.177 40.879 42.059 -0.006 0.000 0.898 362 L HN 0.946 nan 8.230 nan 0.000 0.433 363 T N -1.214 113.342 114.554 0.004 0.000 2.580 363 T HA -0.215 4.135 4.350 0.000 0.000 0.265 363 T C 1.337 176.041 174.700 0.007 0.000 1.063 363 T CA 1.553 63.656 62.100 0.004 0.000 1.170 363 T CB -0.695 68.175 68.868 0.004 0.000 0.863 363 T HN 0.429 nan 8.240 nan 0.000 0.418 364 D N 0.724 121.129 120.400 0.008 0.000 2.349 364 D HA 0.256 4.896 4.640 0.000 0.000 0.214 364 D C 1.659 177.967 176.300 0.013 0.000 1.063 364 D CA 0.557 54.563 54.000 0.009 0.000 0.847 364 D CB -0.748 40.056 40.800 0.007 0.000 0.933 364 D HN 0.775 nan 8.370 nan 0.000 0.513 365 G N 0.081 108.892 108.800 0.019 0.000 2.175 365 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 365 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 365 G C 0.302 175.224 174.900 0.036 0.000 0.979 365 G CA 0.425 45.543 45.100 0.031 0.000 0.663 365 G HN 0.411 nan 8.290 nan 0.000 0.533 366 V N 0.408 120.338 119.914 0.027 0.000 2.740 366 V HA 0.375 4.496 4.120 0.000 0.000 0.303 366 V C 1.222 177.343 176.094 0.045 0.000 1.054 366 V CA 0.114 62.427 62.300 0.022 0.000 1.106 366 V CB 0.982 32.813 31.823 0.013 0.000 0.957 366 V HN 0.481 nan 8.190 nan 0.000 0.486 367 C N 3.198 122.517 119.300 0.031 0.000 2.630 367 C HA 0.787 5.247 4.460 0.000 0.000 0.346 367 C C 0.632 175.644 174.990 0.037 0.000 1.245 367 C CA -0.666 58.396 59.018 0.073 0.000 1.804 367 C CB 1.710 29.443 27.740 -0.012 0.000 2.279 367 C HN 0.975 nan 8.230 nan 0.000 0.498 368 S N 0.432 116.187 115.700 0.091 0.000 2.722 368 S HA 0.522 4.992 4.470 0.000 0.000 0.292 368 S C -0.583 174.030 174.600 0.021 0.000 1.135 368 S CA -0.351 57.882 58.200 0.054 0.000 1.003 368 S CB 0.580 63.827 63.200 0.078 0.000 1.067 368 S HN 0.694 nan 8.310 nan 0.000 0.546 369 E N 2.029 122.234 120.200 0.010 0.000 2.422 369 E HA 0.314 4.664 4.350 0.000 0.000 0.260 369 E C -2.017 174.607 176.600 0.041 0.000 1.108 369 E CA -1.431 54.964 56.400 -0.008 0.000 0.943 369 E CB -0.036 29.663 29.700 -0.001 0.000 0.961 369 E HN 0.549 nan 8.360 nan 0.000 0.443 370 P HA 0.358 nan 4.420 nan 0.000 0.280 370 P C -0.840 176.511 177.300 0.085 0.000 1.272 370 P CA -0.627 62.540 63.100 0.111 0.000 0.819 370 P CB 1.050 32.808 31.700 0.097 0.000 1.122 371 L N 1.696 122.981 121.223 0.103 0.000 2.401 371 L HA 0.554 4.894 4.340 0.000 0.000 0.266 371 L C -2.493 174.434 176.870 0.095 0.000 0.991 371 L CA -2.361 52.527 54.840 0.080 0.000 0.818 371 L CB 2.203 44.307 42.059 0.075 0.000 1.321 371 L HN 0.276 nan 8.230 nan 0.000 0.413 372 P HA 0.272 nan 4.420 nan 0.000 0.278 372 P C -1.471 175.902 177.300 0.122 0.000 1.238 372 P CA -0.151 62.994 63.100 0.074 0.000 0.794 372 P CB 0.966 32.682 31.700 0.027 0.000 0.955 373 F N 1.294 121.195 119.950 -0.082 0.000 2.605 373 F HA 0.371 4.897 4.527 -0.000 0.000 0.320 373 F C -0.976 174.698 175.800 -0.210 0.000 1.159 373 F CA -0.299 57.616 58.000 -0.142 0.000 0.999 373 F CB 1.944 40.837 39.000 -0.180 0.000 1.258 373 F HN 0.300 nan 8.300 nan 0.000 0.464 374 T N 4.880 118.924 114.554 -0.851 0.000 2.771 374 T HA 0.463 4.813 4.350 0.000 0.000 0.281 374 T C -0.917 173.380 174.700 -0.672 0.000 0.982 374 T CA -0.144 61.611 62.100 -0.574 0.000 0.978 374 T CB 0.298 68.973 68.868 -0.322 0.000 0.930 374 T HN 0.529 nan 8.240 nan 0.000 0.447 375 Y N 3.552 123.670 120.300 -0.302 0.000 2.346 375 Y HA 0.450 4.999 4.550 -0.000 0.000 0.330 375 Y C 0.556 176.362 175.900 -0.157 0.000 1.178 375 Y CA -0.745 57.259 58.100 -0.159 0.000 1.331 375 Y CB 0.799 39.170 38.460 -0.148 0.000 1.253 375 Y HN 0.471 nan 8.280 nan 0.000 0.529 376 L N 5.198 126.481 121.223 0.100 0.000 2.331 376 L HA 0.500 4.840 4.340 0.000 0.000 0.275 376 L C -2.180 174.724 176.870 0.056 0.000 1.022 376 L CA -2.313 52.546 54.840 0.032 0.000 0.812 376 L CB 1.092 43.152 42.059 0.001 0.000 1.257 376 L HN 0.438 nan 8.230 nan 0.000 0.435 377 P HA 0.195 nan 4.420 nan 0.000 0.270 377 P C -0.444 176.877 177.300 0.035 0.000 1.223 377 P CA -0.365 62.756 63.100 0.035 0.000 0.785 377 P CB 0.523 32.237 31.700 0.023 0.000 0.923 378 R N 0.000 120.520 120.500 0.033 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.117 56.100 0.029 0.000 0.921 378 R CB 0.000 30.315 30.300 0.025 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535