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 3jv0_1_A DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRID KESGPCTGGE ELYLLCDKVQ KEDISVRFST ASWEGRGDFS DATA SEQUENCE QADVHRQFAI VFKTPPYEDL EISEPVTVNV QLQRLTDGEC SEPLPFTYLP DATA SEQUENCE R 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 278 T HA 0.000 nan 4.350 nan 0.000 0.228 278 T C 0.000 174.696 174.700 -0.006 0.000 1.109 278 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 278 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 279 S N 0.853 116.550 115.700 -0.005 0.000 3.270 279 S HA -0.207 4.263 4.470 0.000 0.000 0.330 279 S C 0.061 174.657 174.600 -0.007 0.000 1.222 279 S CA 2.524 60.721 58.200 -0.005 0.000 0.971 279 S CB -1.474 61.724 63.200 -0.003 0.000 1.007 279 S HN 1.387 nan 8.310 nan 0.000 0.614 280 E N -0.157 120.038 120.200 -0.008 0.000 2.504 280 E HA -0.192 4.158 4.350 0.000 0.000 0.183 280 E C -0.385 176.208 176.600 -0.012 0.000 1.857 280 E CA 1.157 57.550 56.400 -0.011 0.000 0.670 280 E CB -1.164 28.529 29.700 -0.011 0.000 1.024 280 E HN 0.674 nan 8.360 nan 0.000 0.322 281 L N 3.705 124.921 121.223 -0.012 0.000 2.281 281 L HA 0.458 4.798 4.340 0.000 0.000 0.285 281 L C 0.806 177.665 176.870 -0.019 0.000 1.074 281 L CA -0.171 54.661 54.840 -0.013 0.000 0.817 281 L CB 1.148 43.201 42.059 -0.010 0.000 1.168 281 L HN 0.304 nan 8.230 nan 0.000 0.434 282 R N 4.362 124.849 120.500 -0.021 0.000 2.515 282 R HA 0.509 4.849 4.340 0.000 0.000 0.291 282 R C -1.252 175.030 176.300 -0.030 0.000 1.046 282 R CA -0.607 55.478 56.100 -0.026 0.000 0.914 282 R CB 1.636 31.923 30.300 -0.023 0.000 1.191 282 R HN 0.570 nan 8.270 nan 0.000 0.435 283 I N 4.413 124.961 120.570 -0.037 0.000 2.325 283 I HA 0.104 4.274 4.170 0.000 0.000 0.291 283 I C 1.030 177.124 176.117 -0.038 0.000 1.019 283 I CA -0.572 60.703 61.300 -0.043 0.000 1.302 283 I CB 1.403 39.365 38.000 -0.063 0.000 1.401 283 I HN 0.759 nan 8.210 nan 0.000 0.485 284 C N 4.736 124.019 119.300 -0.029 0.000 2.505 284 C HA 0.154 4.614 4.460 0.000 0.000 0.279 284 C C 1.248 176.219 174.990 -0.031 0.000 1.316 284 C CA 0.278 59.282 59.018 -0.024 0.000 1.720 284 C CB -0.564 27.169 27.740 -0.010 0.000 2.050 284 C HN 0.796 nan 8.230 nan 0.000 0.493 285 R N -0.930 119.547 120.500 -0.038 0.000 2.728 285 R HA 0.585 4.925 4.340 0.000 0.000 0.274 285 R C -2.309 173.923 176.300 -0.113 0.000 1.030 285 R CA -0.575 55.486 56.100 -0.065 0.000 0.876 285 R CB 0.798 31.067 30.300 -0.050 0.000 1.259 285 R HN 0.223 nan 8.270 nan 0.000 0.468 286 I N 2.553 123.025 120.570 -0.163 0.000 2.534 286 I HA 0.167 4.337 4.170 0.000 0.000 0.288 286 I C 0.508 176.439 176.117 -0.311 0.000 1.077 286 I CA -0.780 60.373 61.300 -0.245 0.000 1.051 286 I CB 2.113 40.017 38.000 -0.161 0.000 1.234 286 I HN 0.816 nan 8.210 nan 0.000 0.425 287 D N 4.904 124.955 120.400 -0.582 0.000 2.149 287 D HA -0.167 4.473 4.640 0.000 0.000 0.194 287 D C 0.321 176.502 176.300 -0.198 0.000 1.001 287 D CA 1.736 55.459 54.000 -0.461 0.000 0.849 287 D CB 0.105 40.518 40.800 -0.645 0.000 0.939 287 D HN 0.225 nan 8.370 nan 0.000 0.449 288 K N -0.375 119.933 120.400 -0.154 0.000 2.295 288 K HA 0.404 4.724 4.320 0.000 0.000 0.239 288 K C 0.340 176.909 176.600 -0.052 0.000 0.991 288 K CA -0.513 55.732 56.287 -0.068 0.000 0.845 288 K CB 1.731 34.213 32.500 -0.029 0.000 1.197 288 K HN 0.071 nan 8.250 nan 0.000 0.441 289 E N 0.023 120.207 120.200 -0.026 0.000 2.641 289 E HA 0.086 4.436 4.350 0.000 0.000 0.224 289 E C -0.507 176.097 176.600 0.007 0.000 0.951 289 E CA -0.136 56.252 56.400 -0.018 0.000 1.102 289 E CB 1.040 30.725 29.700 -0.025 0.000 1.091 289 E HN 0.626 nan 8.360 nan 0.000 0.507 290 S N -0.903 114.808 115.700 0.018 0.000 2.587 290 S HA 0.821 5.291 4.470 0.000 0.000 0.269 290 S C -0.259 174.361 174.600 0.034 0.000 1.154 290 S CA -0.500 57.718 58.200 0.030 0.000 0.824 290 S CB 2.172 65.381 63.200 0.015 0.000 1.118 290 S HN 0.124 nan 8.310 nan 0.000 0.462 291 G N 0.379 109.201 108.800 0.037 0.000 2.451 291 G HA2 0.671 4.632 3.960 0.000 0.000 0.292 291 G HA3 0.671 4.632 3.960 0.000 0.000 0.292 291 G C -3.326 171.584 174.900 0.017 0.000 1.427 291 G CA -0.752 44.365 45.100 0.029 0.000 0.792 291 G HN 0.769 nan 8.290 nan 0.000 0.498 292 P HA 0.172 nan 4.420 nan 0.000 0.266 292 P C 1.483 178.774 177.300 -0.016 0.000 1.195 292 P CA 0.016 63.112 63.100 -0.006 0.000 0.768 292 P CB 0.884 32.580 31.700 -0.008 0.000 0.838 293 C N 0.344 119.626 119.300 -0.031 0.000 2.466 293 C HA -0.051 4.409 4.460 0.000 0.000 0.283 293 C C 2.137 177.089 174.990 -0.063 0.000 1.472 293 C CA 0.661 59.644 59.018 -0.058 0.000 1.765 293 C CB -2.390 25.303 27.740 -0.079 0.000 1.724 293 C HN 0.705 nan 8.230 nan 0.000 0.560 294 T N -1.950 112.579 114.554 -0.042 0.000 3.085 294 T HA 0.391 4.742 4.350 0.000 0.000 0.263 294 T C 1.345 176.025 174.700 -0.034 0.000 1.127 294 T CA 1.089 63.167 62.100 -0.037 0.000 1.103 294 T CB -0.778 68.075 68.868 -0.025 0.000 0.921 294 T HN 1.754 nan 8.240 nan 0.000 0.510 295 G N 0.845 109.623 108.800 -0.037 0.000 2.598 295 G HA2 0.207 4.168 3.960 0.000 0.000 0.244 295 G HA3 0.207 4.168 3.960 0.000 0.000 0.244 295 G C 0.841 175.723 174.900 -0.030 0.000 1.302 295 G CA 0.262 45.335 45.100 -0.046 0.000 0.903 295 G HN 1.638 nan 8.290 nan 0.000 0.575 296 G N -1.008 107.771 108.800 -0.035 0.000 2.189 296 G HA2 -0.213 3.747 3.960 0.000 0.000 0.267 296 G HA3 -0.213 3.747 3.960 0.000 0.000 0.267 296 G C 0.422 175.324 174.900 0.003 0.000 0.975 296 G CA 1.778 46.871 45.100 -0.012 0.000 0.644 296 G HN 1.663 nan 8.290 nan 0.000 0.537 297 E N 0.997 121.198 120.200 0.001 0.000 2.180 297 E HA 0.369 4.719 4.350 0.000 0.000 0.283 297 E C 0.408 177.032 176.600 0.040 0.000 1.061 297 E CA -0.445 55.967 56.400 0.021 0.000 0.861 297 E CB 0.252 29.966 29.700 0.023 0.000 1.056 297 E HN 0.478 nan 8.360 nan 0.000 0.407 298 E N 4.461 124.693 120.200 0.053 0.000 2.324 298 E HA 0.136 4.486 4.350 0.000 0.000 0.271 298 E C -1.055 175.600 176.600 0.092 0.000 1.028 298 E CA -0.259 56.188 56.400 0.077 0.000 0.890 298 E CB 0.484 30.233 29.700 0.081 0.000 1.004 298 E HN 0.348 nan 8.360 nan 0.000 0.431 299 L N 3.960 125.249 121.223 0.109 0.000 2.194 299 L HA 0.579 4.920 4.340 0.000 0.000 0.248 299 L C -1.168 175.801 176.870 0.165 0.000 1.071 299 L CA -0.900 53.998 54.840 0.096 0.000 0.901 299 L CB 1.419 43.516 42.059 0.064 0.000 1.497 299 L HN 0.631 nan 8.230 nan 0.000 0.442 300 Y N -0.039 120.279 120.300 0.030 0.000 2.558 300 Y HA 0.763 5.314 4.550 0.001 0.000 0.333 300 Y C -1.868 174.027 175.900 -0.008 0.000 1.125 300 Y CA -1.861 56.242 58.100 0.005 0.000 1.039 300 Y CB 0.942 39.413 38.460 0.019 0.000 1.331 300 Y HN 0.427 nan 8.280 nan 0.000 0.456 301 L N 2.207 123.512 121.223 0.137 0.000 2.388 301 L HA 0.808 5.148 4.340 0.000 0.000 0.264 301 L C -1.660 175.289 176.870 0.132 0.000 0.998 301 L CA -1.439 53.414 54.840 0.022 0.000 0.817 301 L CB 1.945 43.972 42.059 -0.053 0.000 1.338 301 L HN 0.771 nan 8.230 nan 0.000 0.414 302 L N 2.484 123.767 121.223 0.099 0.000 2.343 302 L HA 0.878 5.218 4.340 0.000 0.000 0.275 302 L C -0.113 176.768 176.870 0.019 0.000 1.056 302 L CA -0.501 54.391 54.840 0.087 0.000 0.804 302 L CB 1.595 43.712 42.059 0.096 0.000 1.203 302 L HN 1.101 nan 8.230 nan 0.000 0.440 303 C N -1.230 118.072 119.300 0.004 0.000 3.295 303 C HA 0.490 4.950 4.460 0.000 0.000 0.341 303 C C -0.669 174.307 174.990 -0.023 0.000 1.418 303 C CA -1.170 57.838 59.018 -0.016 0.000 1.240 303 C CB 1.356 29.082 27.740 -0.024 0.000 1.562 303 C HN 0.691 nan 8.230 nan 0.000 0.457 304 D N 0.631 121.016 120.400 -0.025 0.000 2.380 304 D HA 0.243 4.884 4.640 0.000 0.000 0.254 304 D C -0.038 176.246 176.300 -0.028 0.000 1.288 304 D CA -0.125 53.858 54.000 -0.029 0.000 1.008 304 D CB 0.379 41.165 40.800 -0.025 0.000 1.099 304 D HN 0.721 nan 8.370 nan 0.000 0.537 305 K N -0.046 120.336 120.400 -0.029 0.000 2.527 305 K HA 0.184 4.504 4.320 0.000 0.000 0.278 305 K C -0.654 175.938 176.600 -0.013 0.000 0.981 305 K CA 0.073 56.346 56.287 -0.024 0.000 1.009 305 K CB 0.148 32.634 32.500 -0.022 0.000 0.895 305 K HN 0.300 nan 8.250 nan 0.000 0.493 306 V N 0.234 120.144 119.914 -0.007 0.000 3.178 306 V HA 0.288 4.408 4.120 0.000 0.000 0.302 306 V C -1.463 174.639 176.094 0.013 0.000 1.262 306 V CA -1.262 61.041 62.300 0.005 0.000 1.030 306 V CB 1.981 33.810 31.823 0.011 0.000 1.074 306 V HN 0.590 nan 8.190 nan 0.000 0.438 307 Q N 2.601 122.414 119.800 0.020 0.000 2.361 307 Q HA 0.264 4.604 4.340 0.000 0.000 0.250 307 Q C 1.146 177.169 176.000 0.038 0.000 1.023 307 Q CA -0.074 55.742 55.803 0.022 0.000 0.915 307 Q CB 1.475 30.223 28.738 0.017 0.000 1.238 307 Q HN 1.027 nan 8.270 nan 0.000 0.451 308 K N 1.878 122.300 120.400 0.038 0.000 2.218 308 K HA -0.185 4.136 4.320 0.000 0.000 0.205 308 K C 0.839 177.469 176.600 0.050 0.000 1.046 308 K CA 1.527 57.850 56.287 0.060 0.000 0.933 308 K CB 0.257 32.780 32.500 0.038 0.000 0.728 308 K HN 0.342 nan 8.250 nan 0.000 0.454 309 E N 1.265 121.480 120.200 0.026 0.000 2.465 309 E HA -0.031 4.319 4.350 0.000 0.000 0.191 309 E C -0.629 175.975 176.600 0.007 0.000 1.053 309 E CA 0.299 56.704 56.400 0.009 0.000 0.869 309 E CB 0.112 29.813 29.700 0.003 0.000 0.977 309 E HN 0.347 nan 8.360 nan 0.000 0.483 310 D N 0.122 120.536 120.400 0.023 0.000 2.934 310 D HA 0.352 4.993 4.640 0.000 0.000 0.249 310 D C -1.712 174.614 176.300 0.042 0.000 1.293 310 D CA -0.387 53.625 54.000 0.020 0.000 0.812 310 D CB -0.111 40.697 40.800 0.012 0.000 1.439 310 D HN 0.118 nan 8.370 nan 0.000 0.555 311 I N 1.206 121.816 120.570 0.068 0.000 2.800 311 I HA 0.581 4.751 4.170 0.000 0.000 0.294 311 I C -1.776 174.461 176.117 0.199 0.000 1.538 311 I CA -0.020 61.354 61.300 0.122 0.000 1.010 311 I CB 1.889 39.977 38.000 0.146 0.000 1.381 311 I HN 0.200 nan 8.210 nan 0.000 0.462 312 S N 5.049 120.879 115.700 0.216 0.000 2.596 312 S HA 0.870 5.340 4.470 0.000 0.000 0.270 312 S C -1.738 173.033 174.600 0.285 0.000 1.155 312 S CA -0.740 57.630 58.200 0.282 0.000 0.827 312 S CB 1.746 65.001 63.200 0.092 0.000 1.130 312 S HN 0.521 nan 8.310 nan 0.000 0.467 313 V N 2.014 122.160 119.914 0.385 0.000 2.398 313 V HA 0.598 4.718 4.120 0.000 0.000 0.286 313 V C 0.191 176.433 176.094 0.245 0.000 1.026 313 V CA -0.626 61.832 62.300 0.264 0.000 0.868 313 V CB 1.273 33.284 31.823 0.313 0.000 0.982 313 V HN 0.914 nan 8.190 nan 0.000 0.443 314 R N 4.068 124.642 120.500 0.124 0.000 2.265 314 R HA 0.524 4.864 4.340 0.000 0.000 0.328 314 R C -1.588 174.741 176.300 0.048 0.000 0.969 314 R CA -0.460 55.691 56.100 0.085 0.000 0.832 314 R CB 0.761 31.056 30.300 -0.008 0.000 1.139 314 R HN 0.494 nan 8.270 nan 0.000 0.457 315 F N 2.499 122.380 119.950 -0.115 0.000 2.421 315 F HA 0.449 4.976 4.527 0.000 0.000 0.337 315 F C 0.301 175.917 175.800 -0.306 0.000 1.105 315 F CA 0.119 58.072 58.000 -0.078 0.000 1.049 315 F CB 2.002 41.044 39.000 0.069 0.000 1.139 315 F HN 0.659 nan 8.300 nan 0.000 0.479 316 S N 0.413 116.131 115.700 0.030 0.000 2.636 316 S HA 0.847 5.317 4.470 0.000 0.000 0.266 316 S C -0.800 173.923 174.600 0.205 0.000 1.147 316 S CA -0.676 57.497 58.200 -0.046 0.000 0.815 316 S CB 1.945 65.070 63.200 -0.125 0.000 1.119 316 S HN 0.773 nan 8.310 nan 0.000 0.470 317 T N -2.866 111.821 114.554 0.222 0.000 2.787 317 T HA 0.791 5.141 4.350 0.000 0.000 0.297 317 T C 1.180 175.957 174.700 0.128 0.000 1.221 317 T CA -0.377 61.848 62.100 0.208 0.000 1.006 317 T CB 0.960 70.004 68.868 0.294 0.000 1.328 317 T HN 1.619 nan 8.240 nan 0.000 0.509 318 A N 0.814 123.691 122.820 0.096 0.000 2.032 318 A HA 0.022 4.343 4.320 0.000 0.000 0.221 318 A C 2.122 179.750 177.584 0.073 0.000 1.165 318 A CA 2.230 54.305 52.037 0.064 0.000 0.645 318 A CB -1.156 17.874 19.000 0.050 0.000 0.807 318 A HN 1.317 nan 8.150 nan 0.000 0.453 319 S N -4.428 111.344 115.700 0.119 0.000 2.559 319 S HA 0.286 4.756 4.470 0.000 0.000 0.226 319 S C -0.136 174.589 174.600 0.208 0.000 1.030 319 S CA -0.260 58.018 58.200 0.130 0.000 0.956 319 S CB -0.172 63.098 63.200 0.116 0.000 0.900 319 S HN 0.679 nan 8.310 nan 0.000 0.510 320 W N 1.543 122.858 121.300 0.024 0.000 2.882 320 W HA 0.759 5.420 4.660 0.001 0.000 0.345 320 W C -1.424 175.121 176.519 0.043 0.000 1.125 320 W CA -0.680 56.683 57.345 0.030 0.000 1.167 320 W CB 1.291 30.770 29.460 0.032 0.000 1.431 320 W HN 0.047 nan 8.180 nan 0.000 0.543 321 E N 2.309 121.735 120.200 -1.291 0.000 2.321 321 E HA 0.569 4.919 4.350 0.000 0.000 0.281 321 E C -1.004 174.778 176.600 -1.364 0.000 0.910 321 E CA -0.747 54.965 56.400 -1.147 0.000 0.770 321 E CB 1.648 31.068 29.700 -0.468 0.000 1.225 321 E HN 0.731 nan 8.360 nan 0.000 0.417 322 G N 2.668 110.817 108.800 -1.085 0.000 2.619 322 G HA2 0.599 4.559 3.960 0.000 0.000 0.296 322 G HA3 0.599 4.559 3.960 0.000 0.000 0.296 322 G C -1.291 173.536 174.900 -0.122 0.000 1.334 322 G CA -0.679 44.149 45.100 -0.455 0.000 0.934 322 G HN 0.381 nan 8.290 nan 0.000 0.476 323 R N -0.202 120.272 120.500 -0.043 0.000 2.480 323 R HA 0.522 4.863 4.340 0.000 0.000 0.306 323 R C 0.453 176.782 176.300 0.049 0.000 0.958 323 R CA -0.641 55.487 56.100 0.048 0.000 0.861 323 R CB 1.988 32.296 30.300 0.013 0.000 1.171 323 R HN 0.710 nan 8.270 nan 0.000 0.445 324 G N 1.477 110.392 108.800 0.192 0.000 2.380 324 G HA2 -0.048 3.913 3.960 0.000 0.000 0.242 324 G HA3 -0.048 3.913 3.960 0.000 0.000 0.242 324 G C -0.521 174.535 174.900 0.260 0.000 1.298 324 G CA -0.079 45.141 45.100 0.201 0.000 0.878 324 G HN 0.520 nan 8.290 nan 0.000 0.542 325 D N 1.383 121.890 120.400 0.178 0.000 2.313 325 D HA 0.540 5.180 4.640 0.000 0.000 0.239 325 D C -0.361 176.101 176.300 0.270 0.000 1.142 325 D CA -0.275 53.799 54.000 0.124 0.000 0.847 325 D CB 0.245 41.075 40.800 0.050 0.000 1.082 325 D HN 0.278 nan 8.370 nan 0.000 0.480 326 F N 0.644 120.604 119.950 0.017 0.000 2.744 326 F HA 0.490 5.017 4.527 0.001 0.000 0.311 326 F C -0.939 174.863 175.800 0.003 0.000 1.144 326 F CA -1.162 56.848 58.000 0.017 0.000 0.938 326 F CB 0.267 39.283 39.000 0.028 0.000 1.292 326 F HN 0.143 nan 8.300 nan 0.000 0.444 327 S N 0.800 116.562 115.700 0.103 0.000 2.745 327 S HA 0.388 4.859 4.470 0.000 0.000 0.292 327 S C 0.445 175.107 174.600 0.103 0.000 1.133 327 S CA -0.467 57.731 58.200 -0.003 0.000 0.998 327 S CB 1.781 64.990 63.200 0.015 0.000 1.087 327 S HN 0.889 nan 8.310 nan 0.000 0.551 328 Q N 0.059 119.877 119.800 0.030 0.000 2.135 328 Q HA -0.094 4.247 4.340 0.000 0.000 0.204 328 Q C 2.382 178.396 176.000 0.023 0.000 0.981 328 Q CA 1.561 57.394 55.803 0.050 0.000 0.856 328 Q CB -0.649 28.096 28.738 0.012 0.000 0.902 328 Q HN 0.896 nan 8.270 nan 0.000 0.425 329 A N 1.155 123.981 122.820 0.010 0.000 2.019 329 A HA -0.188 4.132 4.320 0.000 0.000 0.219 329 A C 1.347 178.849 177.584 -0.136 0.000 1.164 329 A CA 1.473 53.493 52.037 -0.027 0.000 0.644 329 A CB -0.243 18.770 19.000 0.021 0.000 0.805 329 A HN 0.278 nan 8.150 nan 0.000 0.449 330 D N -0.308 120.067 120.400 -0.043 0.000 2.363 330 D HA 0.074 4.714 4.640 0.000 0.000 0.226 330 D C -0.205 175.896 176.300 -0.331 0.000 1.020 330 D CA 0.433 54.377 54.000 -0.093 0.000 0.892 330 D CB 0.147 41.041 40.800 0.158 0.000 0.900 330 D HN 0.184 nan 8.370 nan 0.000 0.531 331 V N 2.559 122.268 119.914 -0.341 0.000 2.347 331 V HA 0.158 4.278 4.120 0.000 0.000 0.280 331 V C 0.143 175.983 176.094 -0.423 0.000 1.021 331 V CA -0.608 61.522 62.300 -0.283 0.000 0.847 331 V CB 1.386 33.173 31.823 -0.060 0.000 0.990 331 V HN 0.125 nan 8.190 nan 0.000 0.444 332 H N 4.035 123.104 119.070 -0.002 0.000 2.651 332 H HA 0.563 5.119 4.556 0.000 0.000 0.353 332 H C -0.379 174.942 175.328 -0.012 0.000 1.178 332 H CA -0.989 55.057 56.048 -0.003 0.000 1.224 332 H CB 2.251 32.003 29.762 -0.017 0.000 1.702 332 H HN 0.425 nan 8.280 nan 0.000 0.550 333 R N 1.818 122.397 120.500 0.132 0.000 2.664 333 R HA 0.132 4.472 4.340 0.000 0.000 0.281 333 R C -0.680 175.654 176.300 0.056 0.000 1.383 333 R CA -0.542 55.586 56.100 0.046 0.000 1.563 333 R CB 0.146 30.467 30.300 0.035 0.000 1.131 333 R HN 0.488 nan 8.270 nan 0.000 0.599 334 Q N 1.426 121.249 119.800 0.039 0.000 2.260 334 Q HA 0.232 4.572 4.340 0.000 0.000 0.238 334 Q C -0.543 175.459 176.000 0.003 0.000 0.948 334 Q CA -0.032 55.813 55.803 0.069 0.000 0.895 334 Q CB 1.060 29.812 28.738 0.023 0.000 1.218 334 Q HN 0.263 nan 8.270 nan 0.000 0.470 335 F N 0.025 119.975 119.950 -0.000 0.000 2.432 335 F HA 0.627 5.154 4.527 0.000 0.000 0.329 335 F C 0.130 175.937 175.800 0.012 0.000 1.076 335 F CA -0.600 57.405 58.000 0.008 0.000 1.018 335 F CB 1.636 40.638 39.000 0.004 0.000 1.201 335 F HN 0.504 nan 8.300 nan 0.000 0.489 336 A N 3.193 126.116 122.820 0.172 0.000 2.486 336 A HA 0.823 5.143 4.320 0.000 0.000 0.300 336 A C -1.320 176.353 177.584 0.148 0.000 1.048 336 A CA -0.544 51.571 52.037 0.131 0.000 0.696 336 A CB 1.081 20.128 19.000 0.079 0.000 1.278 336 A HN 0.646 nan 8.150 nan 0.000 0.405 337 I N 1.980 122.654 120.570 0.173 0.000 2.465 337 I HA 0.457 4.627 4.170 0.000 0.000 0.291 337 I C -0.746 175.543 176.117 0.286 0.000 1.014 337 I CA -1.025 60.403 61.300 0.214 0.000 1.093 337 I CB 2.076 40.195 38.000 0.199 0.000 1.267 337 I HN 0.333 nan 8.210 nan 0.000 0.431 338 V N 6.924 126.962 119.914 0.207 0.000 2.483 338 V HA 0.599 4.719 4.120 0.000 0.000 0.295 338 V C -0.517 175.681 176.094 0.174 0.000 1.035 338 V CA -0.462 61.884 62.300 0.077 0.000 0.896 338 V CB 1.228 33.059 31.823 0.014 0.000 0.986 338 V HN 0.653 nan 8.190 nan 0.000 0.447 339 F N 1.594 121.537 119.950 -0.012 0.000 2.741 339 F HA 0.687 5.215 4.527 0.001 0.000 0.311 339 F C -1.030 174.752 175.800 -0.029 0.000 1.149 339 F CA -1.404 56.584 58.000 -0.019 0.000 0.930 339 F CB 1.558 40.541 39.000 -0.028 0.000 1.312 339 F HN 0.199 nan 8.300 nan 0.000 0.450 340 K N 1.477 121.941 120.400 0.107 0.000 2.159 340 K HA 0.465 4.785 4.320 0.000 0.000 0.266 340 K C -0.540 176.159 176.600 0.165 0.000 0.975 340 K CA -0.766 55.537 56.287 0.028 0.000 0.865 340 K CB 1.890 34.413 32.500 0.038 0.000 1.087 340 K HN 0.862 nan 8.250 nan 0.000 0.446 341 T N 0.966 115.565 114.554 0.075 0.000 2.916 341 T HA 0.167 4.517 4.350 0.000 0.000 0.303 341 T C -1.668 173.125 174.700 0.155 0.000 1.025 341 T CA -1.332 60.827 62.100 0.098 0.000 1.142 341 T CB 0.198 69.023 68.868 -0.071 0.000 0.947 341 T HN 0.360 nan 8.240 nan 0.000 0.544 342 P HA 0.306 nan 4.420 nan 0.000 0.275 342 P C -2.404 175.027 177.300 0.219 0.000 1.228 342 P CA -1.512 61.687 63.100 0.163 0.000 0.786 342 P CB -0.091 31.687 31.700 0.131 0.000 0.927 343 P HA 0.012 nan 4.420 nan 0.000 0.269 343 P C -0.624 176.666 177.300 -0.017 0.000 1.215 343 P CA 0.012 63.164 63.100 0.087 0.000 0.780 343 P CB 0.388 32.114 31.700 0.044 0.000 0.898 344 Y N 1.053 121.111 120.300 -0.403 0.000 2.301 344 Y HA 0.055 4.605 4.550 0.000 0.000 0.328 344 Y C 1.977 177.722 175.900 -0.259 0.000 1.242 344 Y CA -0.357 57.396 58.100 -0.579 0.000 1.323 344 Y CB 0.683 38.543 38.460 -1.000 0.000 1.266 344 Y HN 0.604 nan 8.280 nan 0.000 0.527 345 E N 1.349 120.953 120.200 -0.993 0.000 2.114 345 E HA -0.259 4.091 4.350 0.000 0.000 0.199 345 E C -0.293 175.975 176.600 -0.554 0.000 1.008 345 E CA 1.578 57.548 56.400 -0.716 0.000 0.810 345 E CB 0.007 29.258 29.700 -0.749 0.000 0.739 345 E HN 0.615 nan 8.360 nan 0.000 0.456 346 D N -0.506 119.473 120.400 -0.702 0.000 2.441 346 D HA 0.106 4.746 4.640 0.000 0.000 0.231 346 D C 0.490 176.780 176.300 -0.016 0.000 1.073 346 D CA -0.217 53.647 54.000 -0.227 0.000 0.850 346 D CB 1.164 41.898 40.800 -0.109 0.000 1.062 346 D HN 0.132 nan 8.370 nan 0.000 0.524 347 L N 2.487 123.696 121.223 -0.022 0.000 2.558 347 L HA 0.087 4.427 4.340 0.000 0.000 0.225 347 L C 1.205 178.099 176.870 0.039 0.000 1.128 347 L CA 0.450 55.305 54.840 0.026 0.000 0.868 347 L CB 0.261 42.324 42.059 0.007 0.000 1.006 347 L HN 0.255 nan 8.230 nan 0.000 0.454 348 E N 1.049 121.267 120.200 0.030 0.000 2.451 348 E HA 0.174 4.524 4.350 0.000 0.000 0.194 348 E C 0.524 177.151 176.600 0.045 0.000 1.027 348 E CA -0.213 56.205 56.400 0.030 0.000 0.914 348 E CB 0.001 29.709 29.700 0.014 0.000 1.054 348 E HN 0.477 nan 8.360 nan 0.000 0.461 349 I N -0.517 120.098 120.570 0.076 0.000 2.752 349 I HA 0.003 4.174 4.170 0.000 0.000 0.287 349 I C 1.102 177.254 176.117 0.058 0.000 1.188 349 I CA 0.086 61.437 61.300 0.085 0.000 1.427 349 I CB 0.812 38.892 38.000 0.134 0.000 1.365 349 I HN -0.208 nan 8.210 nan 0.000 0.585 350 S N 1.597 117.323 115.700 0.044 0.000 2.524 350 S HA 0.278 4.748 4.470 0.000 0.000 0.215 350 S C 0.346 174.962 174.600 0.026 0.000 0.986 350 S CA -0.302 57.916 58.200 0.031 0.000 0.911 350 S CB -0.037 63.178 63.200 0.024 0.000 0.805 350 S HN 0.793 nan 8.310 nan 0.000 0.501 351 E N 1.806 122.024 120.200 0.030 0.000 2.277 351 E HA 0.619 4.969 4.350 0.000 0.000 0.266 351 E C -3.076 173.532 176.600 0.013 0.000 0.901 351 E CA -2.413 53.998 56.400 0.018 0.000 0.782 351 E CB 1.513 31.224 29.700 0.018 0.000 1.228 351 E HN 0.020 nan 8.360 nan 0.000 0.424 352 P HA 0.123 nan 4.420 nan 0.000 0.271 352 P C -1.082 176.198 177.300 -0.033 0.000 1.216 352 P CA -0.175 62.908 63.100 -0.027 0.000 0.776 352 P CB 0.617 32.287 31.700 -0.049 0.000 0.881 353 V N 2.398 122.277 119.914 -0.057 0.000 2.357 353 V HA 0.231 4.352 4.120 0.000 0.000 0.281 353 V C 0.244 176.289 176.094 -0.081 0.000 1.015 353 V CA -0.508 61.747 62.300 -0.076 0.000 0.827 353 V CB 1.304 33.028 31.823 -0.165 0.000 1.018 353 V HN 0.572 nan 8.190 nan 0.000 0.432 354 T N 4.969 119.486 114.554 -0.062 0.000 2.723 354 T HA 0.547 4.897 4.350 0.000 0.000 0.297 354 T C 0.035 174.736 174.700 0.003 0.000 0.925 354 T CA -0.229 61.834 62.100 -0.062 0.000 1.030 354 T CB 0.732 69.558 68.868 -0.071 0.000 0.905 354 T HN 0.652 nan 8.240 nan 0.000 0.502 355 V N 3.077 123.021 119.914 0.050 0.000 3.438 355 V HA 0.652 4.772 4.120 0.000 0.000 0.298 355 V C 0.174 176.328 176.094 0.099 0.000 1.148 355 V CA -1.242 61.121 62.300 0.105 0.000 0.994 355 V CB 0.691 32.635 31.823 0.201 0.000 1.236 355 V HN 0.918 nan 8.190 nan 0.000 0.455 356 N N -1.039 117.721 118.700 0.100 0.000 2.417 356 N HA 0.713 5.454 4.740 0.000 0.000 0.300 356 N C -1.524 174.022 175.510 0.060 0.000 1.102 356 N CA -0.597 52.495 53.050 0.071 0.000 0.886 356 N CB 2.103 40.620 38.487 0.050 0.000 1.203 356 N HN 0.561 nan 8.380 nan 0.000 0.496 357 V N 1.879 121.814 119.914 0.036 0.000 2.638 357 V HA 0.434 4.555 4.120 0.000 0.000 0.306 357 V C -0.624 175.454 176.094 -0.027 0.000 1.052 357 V CA -0.581 61.713 62.300 -0.010 0.000 0.885 357 V CB 1.489 33.304 31.823 -0.014 0.000 0.999 357 V HN 0.761 nan 8.190 nan 0.000 0.424 358 Q N 4.135 123.898 119.800 -0.061 0.000 2.578 358 Q HA 0.636 4.976 4.340 0.000 0.000 0.284 358 Q C -1.947 173.999 176.000 -0.091 0.000 0.960 358 Q CA -1.023 54.744 55.803 -0.060 0.000 0.809 358 Q CB 2.397 31.114 28.738 -0.034 0.000 1.462 358 Q HN 0.513 nan 8.270 nan 0.000 0.392 359 L N 1.250 122.423 121.223 -0.083 0.000 2.371 359 L HA 0.411 4.751 4.340 0.000 0.000 0.272 359 L C -0.218 176.608 176.870 -0.074 0.000 1.124 359 L CA -0.079 54.706 54.840 -0.093 0.000 0.816 359 L CB 1.179 43.189 42.059 -0.081 0.000 1.129 359 L HN 0.695 nan 8.230 nan 0.000 0.448 360 Q N 2.993 122.748 119.800 -0.076 0.000 2.271 360 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 360 Q C -1.007 174.959 176.000 -0.056 0.000 1.021 360 Q CA -0.854 54.914 55.803 -0.058 0.000 0.802 360 Q CB 1.915 30.622 28.738 -0.052 0.000 1.282 360 Q HN 0.497 nan 8.270 nan 0.000 0.431 361 R N 4.311 124.782 120.500 -0.048 0.000 2.267 361 R HA 0.126 4.466 4.340 0.000 0.000 0.319 361 R C 0.802 177.080 176.300 -0.037 0.000 1.067 361 R CA -0.346 55.727 56.100 -0.045 0.000 0.936 361 R CB 0.492 30.765 30.300 -0.044 0.000 1.006 361 R HN 0.723 nan 8.270 nan 0.000 0.452 362 L N 3.439 124.642 121.223 -0.034 0.000 1.989 362 L HA -0.217 4.123 4.340 0.000 0.000 0.211 362 L C 2.464 179.320 176.870 -0.023 0.000 1.071 362 L CA 2.523 57.346 54.840 -0.027 0.000 0.749 362 L CB -1.919 40.126 42.059 -0.024 0.000 0.890 362 L HN 0.886 nan 8.230 nan 0.000 0.431 363 T N -0.832 113.708 114.554 -0.023 0.000 2.607 363 T HA -0.207 4.143 4.350 0.000 0.000 0.267 363 T C 1.214 175.903 174.700 -0.019 0.000 1.049 363 T CA 1.678 63.766 62.100 -0.019 0.000 1.162 363 T CB -0.504 68.352 68.868 -0.020 0.000 0.863 363 T HN 0.446 nan 8.240 nan 0.000 0.424 364 D N 0.235 120.622 120.400 -0.021 0.000 2.398 364 D HA 0.277 4.918 4.640 0.000 0.000 0.210 364 D C 1.522 177.810 176.300 -0.020 0.000 1.094 364 D CA 0.345 54.334 54.000 -0.019 0.000 0.839 364 D CB -0.693 40.095 40.800 -0.020 0.000 0.963 364 D HN 0.735 nan 8.370 nan 0.000 0.506 365 G N 0.704 109.490 108.800 -0.022 0.000 2.203 365 G HA2 -0.366 3.594 3.960 0.000 0.000 0.263 365 G HA3 -0.366 3.594 3.960 0.000 0.000 0.263 365 G C 0.008 174.894 174.900 -0.024 0.000 1.012 365 G CA 0.479 45.566 45.100 -0.022 0.000 0.749 365 G HN 0.547 nan 8.290 nan 0.000 0.512 366 E N -0.383 119.801 120.200 -0.027 0.000 2.344 366 E HA 0.488 4.839 4.350 0.000 0.000 0.270 366 E C 0.617 177.198 176.600 -0.032 0.000 1.021 366 E CA -0.235 56.149 56.400 -0.027 0.000 0.887 366 E CB 0.203 29.886 29.700 -0.029 0.000 0.997 366 E HN 0.302 nan 8.360 nan 0.000 0.429 367 C N 3.205 122.488 119.300 -0.028 0.000 2.401 367 C HA 0.686 5.146 4.460 0.000 0.000 0.356 367 C C 0.253 175.224 174.990 -0.032 0.000 1.192 367 C CA -0.521 58.478 59.018 -0.031 0.000 2.028 367 C CB 1.085 28.810 27.740 -0.025 0.000 2.344 367 C HN 0.926 nan 8.230 nan 0.000 0.525 368 S N 0.843 116.522 115.700 -0.035 0.000 2.758 368 S HA 0.470 4.941 4.470 0.000 0.000 0.292 368 S C -0.508 174.077 174.600 -0.024 0.000 1.131 368 S CA -0.420 57.760 58.200 -0.033 0.000 0.997 368 S CB 0.485 63.661 63.200 -0.040 0.000 1.111 368 S HN 0.715 nan 8.310 nan 0.000 0.552 369 E N 2.234 122.422 120.200 -0.020 0.000 2.418 369 E HA 0.249 4.599 4.350 0.000 0.000 0.261 369 E C -2.061 174.533 176.600 -0.010 0.000 1.070 369 E CA -1.310 55.083 56.400 -0.013 0.000 0.931 369 E CB 0.133 29.827 29.700 -0.011 0.000 0.954 369 E HN 0.518 nan 8.360 nan 0.000 0.439 370 P HA 0.271 nan 4.420 nan 0.000 0.279 370 P C -0.767 176.539 177.300 0.010 0.000 1.252 370 P CA -0.524 62.578 63.100 0.004 0.000 0.811 370 P CB 0.982 32.688 31.700 0.011 0.000 1.035 371 L N 3.105 124.339 121.223 0.019 0.000 2.388 371 L HA 0.610 4.950 4.340 0.000 0.000 0.264 371 L C -2.439 174.463 176.870 0.053 0.000 0.998 371 L CA -2.344 52.515 54.840 0.031 0.000 0.817 371 L CB 2.255 44.334 42.059 0.034 0.000 1.338 371 L HN 0.293 nan 8.230 nan 0.000 0.414 372 P HA 0.390 nan 4.420 nan 0.000 0.282 372 P C -1.587 175.789 177.300 0.127 0.000 1.259 372 P CA -0.358 62.782 63.100 0.065 0.000 0.826 372 P CB 1.530 33.243 31.700 0.022 0.000 1.064 373 F N 0.432 120.337 119.950 -0.076 0.000 2.639 373 F HA 0.367 4.894 4.527 0.000 0.000 0.320 373 F C -1.221 174.461 175.800 -0.197 0.000 1.128 373 F CA -0.141 57.779 58.000 -0.133 0.000 1.037 373 F CB 1.600 40.505 39.000 -0.158 0.000 1.288 373 F HN 0.402 nan 8.300 nan 0.000 0.463 374 T N 2.772 116.808 114.554 -0.864 0.000 2.823 374 T HA 0.574 4.925 4.350 0.000 0.000 0.279 374 T C -1.162 173.088 174.700 -0.750 0.000 0.998 374 T CA -0.305 61.448 62.100 -0.577 0.000 0.994 374 T CB 0.963 69.625 68.868 -0.344 0.000 0.960 374 T HN 0.510 nan 8.240 nan 0.000 0.448 375 Y N 2.411 122.531 120.300 -0.300 0.000 2.310 375 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 375 Y C 0.032 175.841 175.900 -0.151 0.000 1.151 375 Y CA -1.124 56.875 58.100 -0.169 0.000 1.195 375 Y CB 1.099 39.451 38.460 -0.179 0.000 1.210 375 Y HN 0.412 nan 8.280 nan 0.000 0.483 376 L N 4.108 125.386 121.223 0.090 0.000 2.322 376 L HA 0.598 4.938 4.340 0.000 0.000 0.269 376 L C -2.295 174.622 176.870 0.079 0.000 1.012 376 L CA -2.892 51.972 54.840 0.040 0.000 0.815 376 L CB 0.635 42.694 42.059 -0.001 0.000 1.295 376 L HN 0.469 nan 8.230 nan 0.000 0.438 377 P HA 0.514 nan 4.420 nan 0.000 0.284 377 P C -0.504 176.825 177.300 0.049 0.000 1.258 377 P CA -0.809 62.326 63.100 0.057 0.000 0.824 377 P CB 0.780 32.506 31.700 0.043 0.000 1.038 378 R N 0.000 120.530 120.500 0.050 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.124 56.100 0.041 0.000 0.921 378 R CB 0.000 30.323 30.300 0.038 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535