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 3jv4_1_A DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRIN KESGPCTGGE ELYLLCDKVQ KEDISVVFST ASWEGRADFS DATA SEQUENCE QADVHRQIAI VFKTPPYEDL EISEPVTVNV FLQRLTDGVC 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 0.000 174.698 174.700 -0.004 0.000 1.109 278 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 278 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 279 S N 3.836 119.533 115.700 -0.004 0.000 4.108 279 S HA 0.071 4.541 4.470 -0.000 0.000 0.081 279 S C -0.420 174.179 174.600 -0.002 0.000 0.860 279 S CA 0.028 58.227 58.200 -0.002 0.000 0.837 279 S CB -0.489 62.711 63.200 0.000 0.000 0.956 279 S HN 1.026 nan 8.310 nan 0.000 0.739 280 E N 2.363 122.560 120.200 -0.004 0.000 3.437 280 E HA -0.172 4.178 4.350 -0.000 0.000 0.262 280 E C -0.416 176.184 176.600 -0.001 0.000 0.837 280 E CA 0.365 56.761 56.400 -0.005 0.000 0.999 280 E CB -0.018 29.678 29.700 -0.007 0.000 0.798 280 E HN 0.348 nan 8.360 nan 0.000 0.535 281 L N 4.916 126.140 121.223 0.002 0.000 2.380 281 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 281 L C 0.763 177.638 176.870 0.007 0.000 1.138 281 L CA 0.574 55.418 54.840 0.007 0.000 0.832 281 L CB 0.848 42.915 42.059 0.014 0.000 1.124 281 L HN 0.622 nan 8.230 nan 0.000 0.454 282 R N 2.501 123.006 120.500 0.008 0.000 2.781 282 R HA 0.794 5.134 4.340 -0.000 0.000 0.269 282 R C -1.422 174.883 176.300 0.009 0.000 1.025 282 R CA -0.906 55.200 56.100 0.009 0.000 0.914 282 R CB 1.365 31.669 30.300 0.007 0.000 1.236 282 R HN 0.361 nan 8.270 nan 0.000 0.465 283 I N 1.700 122.276 120.570 0.010 0.000 2.382 283 I HA 0.226 4.395 4.170 -0.000 0.000 0.285 283 I C 0.598 176.727 176.117 0.021 0.000 1.007 283 I CA -0.962 60.344 61.300 0.011 0.000 1.142 283 I CB 1.643 39.644 38.000 0.001 0.000 1.289 283 I HN 0.757 nan 8.210 nan 0.000 0.453 284 C N 4.553 123.869 119.300 0.026 0.000 2.429 284 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 284 C C 1.329 176.340 174.990 0.035 0.000 1.262 284 C CA 0.743 59.779 59.018 0.029 0.000 1.733 284 C CB -1.018 26.741 27.740 0.032 0.000 2.010 284 C HN 0.834 nan 8.230 nan 0.000 0.483 285 R N -1.372 119.156 120.500 0.047 0.000 2.780 285 R HA 0.643 4.983 4.340 -0.000 0.000 0.280 285 R C -1.967 174.384 176.300 0.085 0.000 1.016 285 R CA -0.759 55.375 56.100 0.057 0.000 0.854 285 R CB 0.583 30.912 30.300 0.048 0.000 1.293 285 R HN 0.204 nan 8.270 nan 0.000 0.483 286 I N 1.367 121.997 120.570 0.100 0.000 2.647 286 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 286 I C 0.298 176.490 176.117 0.125 0.000 1.078 286 I CA -1.172 60.215 61.300 0.146 0.000 1.048 286 I CB 2.356 40.467 38.000 0.185 0.000 1.239 286 I HN 0.865 nan 8.210 nan 0.000 0.421 287 N N 3.544 122.318 118.700 0.123 0.000 2.550 287 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 287 N C -0.099 175.463 175.510 0.087 0.000 1.110 287 N CA 0.698 53.788 53.050 0.066 0.000 0.912 287 N CB 0.208 38.696 38.487 0.002 0.000 0.968 287 N HN 0.485 nan 8.380 nan 0.000 0.448 288 K N -0.787 119.710 120.400 0.163 0.000 2.527 288 K HA 0.235 4.555 4.320 -0.000 0.000 0.260 288 K C -0.701 176.073 176.600 0.290 0.000 0.937 288 K CA -0.445 55.965 56.287 0.205 0.000 0.826 288 K CB 1.754 34.414 32.500 0.266 0.000 1.359 288 K HN -0.072 nan 8.250 nan 0.000 0.434 289 E N 0.004 120.277 120.200 0.123 0.000 2.511 289 E HA 0.067 4.417 4.350 -0.000 0.000 0.209 289 E C -0.708 175.598 176.600 -0.489 0.000 0.986 289 E CA -0.108 56.272 56.400 -0.033 0.000 0.974 289 E CB 1.102 30.773 29.700 -0.050 0.000 1.030 289 E HN 0.518 nan 8.360 nan 0.000 0.490 290 S N -0.683 114.760 115.700 -0.428 0.000 2.537 290 S HA 0.806 5.275 4.470 -0.000 0.000 0.270 290 S C -0.213 174.315 174.600 -0.120 0.000 1.142 290 S CA -0.639 57.217 58.200 -0.574 0.000 0.870 290 S CB 2.155 65.194 63.200 -0.268 0.000 1.112 290 S HN 0.100 nan 8.310 nan 0.000 0.466 291 G N 0.194 109.024 108.800 0.050 0.000 2.645 291 G HA2 0.764 4.723 3.960 -0.000 0.000 0.292 291 G HA3 0.764 4.723 3.960 -0.000 0.000 0.292 291 G C -3.677 171.307 174.900 0.139 0.000 1.415 291 G CA -1.524 43.730 45.100 0.257 0.000 0.785 291 G HN 0.573 nan 8.290 nan 0.000 0.483 292 P HA 0.197 nan 4.420 nan 0.000 0.276 292 P C 1.378 178.590 177.300 -0.147 0.000 1.230 292 P CA -0.415 62.669 63.100 -0.027 0.000 0.776 292 P CB 0.826 32.507 31.700 -0.031 0.000 0.888 293 C N 0.546 119.747 119.300 -0.164 0.000 2.443 293 C HA -0.088 4.372 4.460 -0.000 0.000 0.290 293 C C 1.875 176.692 174.990 -0.289 0.000 1.476 293 C CA 1.108 59.935 59.018 -0.319 0.000 1.772 293 C CB -2.296 25.395 27.740 -0.081 0.000 1.714 293 C HN 0.591 nan 8.230 nan 0.000 0.562 294 T N -1.941 112.500 114.554 -0.188 0.000 3.067 294 T HA 0.411 4.761 4.350 -0.000 0.000 0.261 294 T C 1.287 175.891 174.700 -0.161 0.000 1.110 294 T CA 0.813 62.832 62.100 -0.135 0.000 1.113 294 T CB -0.738 68.083 68.868 -0.079 0.000 0.917 294 T HN 1.808 nan 8.240 nan 0.000 0.499 295 G N 0.306 108.971 108.800 -0.225 0.000 2.915 295 G HA2 0.282 4.242 3.960 -0.000 0.000 0.337 295 G HA3 0.282 4.242 3.960 -0.000 0.000 0.337 295 G C 0.662 175.499 174.900 -0.106 0.000 1.477 295 G CA -0.210 44.771 45.100 -0.199 0.000 0.916 295 G HN 1.623 nan 8.290 nan 0.000 0.550 296 G N -1.107 107.640 108.800 -0.088 0.000 2.192 296 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.193 296 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.193 296 G C 0.309 175.179 174.900 -0.051 0.000 0.999 296 G CA 1.189 46.257 45.100 -0.054 0.000 0.659 296 G HN 1.262 nan 8.290 nan 0.000 0.503 297 E N 0.798 120.963 120.200 -0.059 0.000 2.383 297 E HA 0.408 4.758 4.350 -0.000 0.000 0.264 297 E C -0.100 176.440 176.600 -0.100 0.000 1.050 297 E CA -0.317 56.056 56.400 -0.046 0.000 0.896 297 E CB 0.469 30.171 29.700 0.002 0.000 0.982 297 E HN 0.329 nan 8.360 nan 0.000 0.424 298 E N 4.448 124.594 120.200 -0.091 0.000 2.156 298 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 298 E C -0.898 175.599 176.600 -0.173 0.000 0.965 298 E CA -0.395 55.909 56.400 -0.159 0.000 0.789 298 E CB 0.667 30.322 29.700 -0.074 0.000 1.098 298 E HN 0.411 nan 8.360 nan 0.000 0.397 299 L N 3.105 124.067 121.223 -0.435 0.000 2.257 299 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 299 L C -0.877 175.870 176.870 -0.204 0.000 1.033 299 L CA -1.192 53.466 54.840 -0.303 0.000 0.835 299 L CB 1.413 43.212 42.059 -0.432 0.000 1.398 299 L HN 0.577 nan 8.230 nan 0.000 0.429 300 Y N 1.262 121.461 120.300 -0.168 0.000 2.499 300 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 300 Y C -0.473 175.494 175.900 0.113 0.000 0.987 300 Y CA -0.965 57.124 58.100 -0.019 0.000 1.044 300 Y CB 2.611 41.060 38.460 -0.018 0.000 1.245 300 Y HN 0.333 nan 8.280 nan 0.000 0.461 301 L N 3.230 124.635 121.223 0.303 0.000 2.464 301 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 301 L C -2.165 174.784 176.870 0.133 0.000 0.965 301 L CA -0.965 54.005 54.840 0.216 0.000 0.833 301 L CB 1.492 43.678 42.059 0.213 0.000 1.296 301 L HN 0.429 nan 8.230 nan 0.000 0.405 302 L N 4.237 125.524 121.223 0.107 0.000 2.334 302 L HA 0.707 5.047 4.340 -0.000 0.000 0.277 302 L C 0.253 177.153 176.870 0.050 0.000 1.075 302 L CA -0.175 54.714 54.840 0.082 0.000 0.804 302 L CB 1.000 43.105 42.059 0.076 0.000 1.174 302 L HN 1.045 nan 8.230 nan 0.000 0.438 303 C N -0.368 118.956 119.300 0.039 0.000 3.321 303 C HA 0.586 5.046 4.460 -0.000 0.000 0.329 303 C C -0.409 174.593 174.990 0.020 0.000 1.394 303 C CA -1.200 57.831 59.018 0.021 0.000 1.291 303 C CB 1.371 29.111 27.740 0.001 0.000 1.606 303 C HN 0.778 nan 8.230 nan 0.000 0.463 304 D N 1.409 121.817 120.400 0.014 0.000 2.341 304 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 304 D C -0.136 176.170 176.300 0.010 0.000 1.106 304 D CA 0.220 54.227 54.000 0.012 0.000 0.905 304 D CB 0.664 41.469 40.800 0.009 0.000 1.202 304 D HN 0.432 nan 8.370 nan 0.000 0.426 305 K N 0.678 121.083 120.400 0.008 0.000 2.526 305 K HA -0.021 4.299 4.320 -0.000 0.000 0.267 305 K C -0.423 176.181 176.600 0.008 0.000 1.009 305 K CA 0.580 56.870 56.287 0.006 0.000 1.120 305 K CB -0.328 32.174 32.500 0.003 0.000 0.797 305 K HN 0.347 nan 8.250 nan 0.000 0.476 306 V N -0.052 119.868 119.914 0.010 0.000 2.971 306 V HA 0.304 4.424 4.120 -0.000 0.000 0.309 306 V C -0.939 175.168 176.094 0.021 0.000 1.130 306 V CA -1.326 60.985 62.300 0.018 0.000 0.964 306 V CB 2.057 33.893 31.823 0.022 0.000 1.029 306 V HN 0.572 nan 8.190 nan 0.000 0.427 307 Q N 2.829 122.644 119.800 0.025 0.000 2.314 307 Q HA 0.339 4.679 4.340 -0.000 0.000 0.257 307 Q C 1.224 177.249 176.000 0.042 0.000 0.975 307 Q CA -0.049 55.769 55.803 0.024 0.000 0.933 307 Q CB 1.438 30.186 28.738 0.018 0.000 1.195 307 Q HN 0.939 nan 8.270 nan 0.000 0.426 308 K N 2.464 122.891 120.400 0.046 0.000 2.304 308 K HA -0.306 4.014 4.320 -0.000 0.000 0.204 308 K C 0.805 177.444 176.600 0.066 0.000 1.044 308 K CA 1.859 58.190 56.287 0.074 0.000 0.932 308 K CB 0.076 32.613 32.500 0.062 0.000 0.735 308 K HN 0.576 nan 8.250 nan 0.000 0.468 309 E N 2.244 122.466 120.200 0.036 0.000 2.011 309 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 309 E C 0.128 176.737 176.600 0.016 0.000 0.980 309 E CA 1.018 57.428 56.400 0.016 0.000 0.814 309 E CB -0.787 28.917 29.700 0.007 0.000 0.775 309 E HN 0.637 nan 8.360 nan 0.000 0.454 310 D N 1.388 121.800 120.400 0.020 0.000 2.441 310 D HA 0.486 5.126 4.640 -0.000 0.000 0.221 310 D C -0.211 176.114 176.300 0.042 0.000 1.156 310 D CA -0.539 53.473 54.000 0.021 0.000 0.896 310 D CB 0.585 41.393 40.800 0.013 0.000 1.028 310 D HN 0.118 nan 8.370 nan 0.000 0.509 311 I N 0.731 121.338 120.570 0.062 0.000 2.624 311 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 311 I C -1.938 174.286 176.117 0.178 0.000 1.792 311 I CA 0.061 61.424 61.300 0.106 0.000 0.970 311 I CB 1.743 39.815 38.000 0.120 0.000 1.502 311 I HN 0.546 nan 8.210 nan 0.000 0.549 312 S N 5.155 120.966 115.700 0.185 0.000 2.570 312 S HA 0.702 5.172 4.470 -0.000 0.000 0.286 312 S C -1.364 173.315 174.600 0.132 0.000 1.143 312 S CA -0.838 57.515 58.200 0.256 0.000 0.921 312 S CB 1.059 64.308 63.200 0.081 0.000 1.108 312 S HN 0.637 nan 8.310 nan 0.000 0.456 313 V N 2.754 122.748 119.914 0.132 0.000 2.583 313 V HA 0.573 4.693 4.120 -0.000 0.000 0.287 313 V C -0.149 175.873 176.094 -0.121 0.000 1.051 313 V CA -0.252 61.939 62.300 -0.183 0.000 1.010 313 V CB 1.147 32.610 31.823 -0.600 0.000 0.988 313 V HN 0.831 nan 8.190 nan 0.000 0.478 314 V N 4.930 124.650 119.914 -0.323 0.000 2.638 314 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 314 V C -0.888 174.901 176.094 -0.508 0.000 1.052 314 V CA -0.653 61.410 62.300 -0.396 0.000 0.885 314 V CB 1.814 33.245 31.823 -0.655 0.000 0.999 314 V HN 0.597 nan 8.190 nan 0.000 0.424 315 F N 2.246 121.961 119.950 -0.392 0.000 2.420 315 F HA 0.783 5.310 4.527 -0.000 0.000 0.342 315 F C 0.570 176.275 175.800 -0.157 0.000 1.113 315 F CA -0.228 57.685 58.000 -0.144 0.000 1.059 315 F CB 2.001 41.155 39.000 0.257 0.000 1.128 315 F HN 0.512 nan 8.300 nan 0.000 0.475 316 S N 1.247 117.046 115.700 0.166 0.000 2.588 316 S HA 0.854 5.324 4.470 -0.000 0.000 0.275 316 S C -0.326 174.504 174.600 0.383 0.000 1.130 316 S CA -0.087 58.259 58.200 0.243 0.000 0.855 316 S CB 1.551 64.925 63.200 0.291 0.000 1.116 316 S HN 0.841 nan 8.310 nan 0.000 0.472 317 T N -0.106 114.697 114.554 0.415 0.000 2.550 317 T HA 0.749 5.099 4.350 -0.000 0.000 0.256 317 T C 1.388 176.238 174.700 0.249 0.000 0.866 317 T CA 0.115 62.422 62.100 0.346 0.000 1.163 317 T CB 0.221 69.358 68.868 0.449 0.000 1.460 317 T HN 0.853 nan 8.240 nan 0.000 0.498 318 A N 1.014 123.964 122.820 0.217 0.000 1.841 318 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 318 A C 2.301 179.979 177.584 0.157 0.000 1.195 318 A CA 2.222 54.351 52.037 0.155 0.000 0.611 318 A CB -1.154 17.923 19.000 0.127 0.000 0.835 318 A HN 1.359 nan 8.150 nan 0.000 0.443 319 S N -4.114 111.705 115.700 0.197 0.000 2.629 319 S HA 0.294 4.764 4.470 -0.000 0.000 0.236 319 S C -0.358 174.394 174.600 0.255 0.000 1.010 319 S CA -0.450 57.857 58.200 0.179 0.000 0.981 319 S CB -0.251 63.036 63.200 0.145 0.000 0.919 319 S HN 0.586 nan 8.310 nan 0.000 0.514 320 W N 1.505 122.867 121.300 0.103 0.000 2.844 320 W HA 0.689 5.349 4.660 0.000 0.000 0.340 320 W C -1.336 175.269 176.519 0.145 0.000 1.093 320 W CA -0.453 56.958 57.345 0.109 0.000 1.212 320 W CB 1.370 30.900 29.460 0.116 0.000 1.422 320 W HN -0.025 nan 8.180 nan 0.000 0.515 321 E N 2.578 122.071 120.200 -1.179 0.000 2.290 321 E HA 0.508 4.857 4.350 -0.000 0.000 0.274 321 E C -0.969 174.656 176.600 -1.626 0.000 0.889 321 E CA -0.829 54.889 56.400 -1.137 0.000 0.760 321 E CB 1.988 31.424 29.700 -0.440 0.000 1.206 321 E HN 0.659 nan 8.360 nan 0.000 0.419 322 G N 2.087 110.069 108.800 -1.362 0.000 2.687 322 G HA2 0.463 4.422 3.960 -0.000 0.000 0.301 322 G HA3 0.463 4.422 3.960 -0.000 0.000 0.301 322 G C -0.984 173.809 174.900 -0.180 0.000 1.416 322 G CA -0.680 44.071 45.100 -0.582 0.000 1.005 322 G HN 0.295 nan 8.290 nan 0.000 0.509 323 R N 1.755 122.203 120.500 -0.087 0.000 2.254 323 R HA 0.636 4.976 4.340 -0.000 0.000 0.318 323 R C 0.679 177.002 176.300 0.039 0.000 1.031 323 R CA -0.253 55.831 56.100 -0.026 0.000 0.905 323 R CB 0.953 31.228 30.300 -0.041 0.000 1.050 323 R HN 0.683 nan 8.270 nan 0.000 0.456 324 A N 3.153 126.036 122.820 0.106 0.000 2.425 324 A HA 0.089 4.409 4.320 -0.000 0.000 0.242 324 A C -0.484 177.257 177.584 0.261 0.000 1.077 324 A CA -0.215 51.932 52.037 0.184 0.000 0.781 324 A CB 0.366 19.542 19.000 0.293 0.000 1.020 324 A HN 0.796 nan 8.150 nan 0.000 0.494 325 D N 0.183 120.742 120.400 0.265 0.000 2.198 325 D HA 0.597 5.237 4.640 -0.000 0.000 0.245 325 D C -0.714 175.823 176.300 0.395 0.000 1.079 325 D CA 0.131 54.252 54.000 0.202 0.000 0.854 325 D CB 0.238 41.099 40.800 0.102 0.000 1.148 325 D HN 0.520 nan 8.370 nan 0.000 0.456 326 F N 0.248 120.236 119.950 0.064 0.000 2.829 326 F HA 0.444 4.970 4.527 -0.000 0.000 0.319 326 F C -1.449 174.369 175.800 0.031 0.000 1.153 326 F CA -1.121 56.918 58.000 0.064 0.000 0.912 326 F CB 0.250 39.324 39.000 0.124 0.000 1.292 326 F HN 0.200 nan 8.300 nan 0.000 0.447 327 S N 0.557 116.350 115.700 0.156 0.000 2.664 327 S HA 0.406 4.876 4.470 -0.000 0.000 0.304 327 S C 0.302 174.976 174.600 0.123 0.000 1.099 327 S CA -0.438 57.765 58.200 0.006 0.000 1.003 327 S CB 2.035 65.251 63.200 0.026 0.000 1.092 327 S HN 0.913 nan 8.310 nan 0.000 0.525 328 Q N 0.589 120.410 119.800 0.034 0.000 2.096 328 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 328 Q C 2.444 178.512 176.000 0.113 0.000 0.993 328 Q CA 1.965 57.818 55.803 0.083 0.000 0.862 328 Q CB -0.748 28.007 28.738 0.028 0.000 0.915 328 Q HN 0.943 nan 8.270 nan 0.000 0.416 329 A N 1.154 124.023 122.820 0.082 0.000 1.986 329 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 329 A C 1.332 178.974 177.584 0.097 0.000 1.171 329 A CA 1.846 53.928 52.037 0.075 0.000 0.640 329 A CB -0.417 18.616 19.000 0.054 0.000 0.811 329 A HN 0.278 nan 8.150 nan 0.000 0.451 330 D N -0.774 119.708 120.400 0.137 0.000 2.378 330 D HA 0.108 4.748 4.640 -0.000 0.000 0.227 330 D C -0.085 176.270 176.300 0.091 0.000 1.012 330 D CA 0.304 54.375 54.000 0.119 0.000 0.905 330 D CB -0.035 40.870 40.800 0.176 0.000 0.895 330 D HN 0.158 nan 8.370 nan 0.000 0.532 331 V N 1.024 121.011 119.914 0.121 0.000 2.364 331 V HA 0.071 4.191 4.120 -0.000 0.000 0.272 331 V C -0.226 175.925 176.094 0.094 0.000 1.036 331 V CA -0.732 61.619 62.300 0.084 0.000 0.880 331 V CB 1.104 32.989 31.823 0.103 0.000 0.991 331 V HN 0.079 nan 8.190 nan 0.000 0.460 332 H N 6.884 125.955 119.070 0.002 0.000 2.820 332 H HA 0.341 4.897 4.556 0.000 0.000 0.278 332 H C 0.813 176.153 175.328 0.020 0.000 1.142 332 H CA -0.397 55.659 56.048 0.014 0.000 1.346 332 H CB -0.085 29.688 29.762 0.019 0.000 1.438 332 H HN 0.556 nan 8.280 nan 0.000 0.473 333 R N 4.377 124.663 120.500 -0.357 0.000 3.405 333 R HA -0.323 4.017 4.340 -0.000 0.000 0.258 333 R C 0.286 176.520 176.300 -0.110 0.000 1.030 333 R CA 0.961 56.898 56.100 -0.270 0.000 0.691 333 R CB -2.292 27.765 30.300 -0.404 0.000 1.093 333 R HN 1.090 nan 8.270 nan 0.000 0.448 334 Q N -2.405 117.365 119.800 -0.050 0.000 2.357 334 Q HA -0.280 4.060 4.340 -0.000 0.000 0.233 334 Q C 0.930 176.933 176.000 0.004 0.000 0.868 334 Q CA 2.240 58.037 55.803 -0.010 0.000 1.272 334 Q CB -2.031 26.702 28.738 -0.009 0.000 1.757 334 Q HN 0.852 nan 8.270 nan 0.000 0.567 335 I N -4.696 115.884 120.570 0.018 0.000 4.057 335 I HA 0.674 4.843 4.170 -0.000 0.000 0.334 335 I C 0.682 176.841 176.117 0.071 0.000 1.308 335 I CA 0.036 61.363 61.300 0.044 0.000 1.125 335 I CB 0.963 38.997 38.000 0.057 0.000 1.034 335 I HN 0.302 nan 8.210 nan 0.000 0.401 336 A N 1.367 124.238 122.820 0.085 0.000 2.612 336 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 336 A C -1.329 176.273 177.584 0.031 0.000 1.075 336 A CA -0.482 51.606 52.037 0.085 0.000 0.680 336 A CB 1.436 20.526 19.000 0.149 0.000 1.279 336 A HN 0.218 nan 8.150 nan 0.000 0.411 337 I N 1.242 121.801 120.570 -0.019 0.000 2.534 337 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 337 I C -0.920 175.153 176.117 -0.073 0.000 1.094 337 I CA -0.869 60.357 61.300 -0.123 0.000 1.055 337 I CB 2.118 39.904 38.000 -0.356 0.000 1.225 337 I HN 0.327 nan 8.210 nan 0.000 0.435 338 V N 7.045 126.836 119.914 -0.204 0.000 2.408 338 V HA 0.410 4.530 4.120 -0.000 0.000 0.267 338 V C -0.265 175.772 176.094 -0.095 0.000 1.047 338 V CA -0.141 61.944 62.300 -0.358 0.000 0.937 338 V CB 0.057 31.560 31.823 -0.533 0.000 0.999 338 V HN 0.586 nan 8.190 nan 0.000 0.472 339 F N 2.401 122.230 119.950 -0.201 0.000 2.664 339 F HA 0.810 5.337 4.527 -0.000 0.000 0.317 339 F C -0.672 175.123 175.800 -0.008 0.000 1.108 339 F CA -1.573 56.388 58.000 -0.065 0.000 0.957 339 F CB 1.831 40.733 39.000 -0.164 0.000 1.365 339 F HN 0.130 nan 8.300 nan 0.000 0.475 340 K N 1.458 121.905 120.400 0.078 0.000 2.235 340 K HA 0.390 4.710 4.320 -0.000 0.000 0.266 340 K C -0.556 176.070 176.600 0.044 0.000 0.980 340 K CA -0.864 55.397 56.287 -0.042 0.000 0.849 340 K CB 1.796 34.296 32.500 -0.000 0.000 1.098 340 K HN 0.853 nan 8.250 nan 0.000 0.445 341 T N 1.280 115.777 114.554 -0.094 0.000 2.934 341 T HA 0.089 4.439 4.350 -0.000 0.000 0.306 341 T C -1.981 172.585 174.700 -0.224 0.000 1.042 341 T CA -1.226 60.739 62.100 -0.226 0.000 1.145 341 T CB 0.173 68.883 68.868 -0.264 0.000 0.982 341 T HN 0.319 nan 8.240 nan 0.000 0.544 342 P HA 0.316 nan 4.420 nan 0.000 0.280 342 P C -2.689 174.578 177.300 -0.054 0.000 1.244 342 P CA -1.887 61.161 63.100 -0.087 0.000 0.784 342 P CB -0.101 31.604 31.700 0.008 0.000 0.913 343 P HA -0.026 nan 4.420 nan 0.000 0.265 343 P C -0.173 177.127 177.300 -0.001 0.000 1.187 343 P CA 0.391 63.449 63.100 -0.071 0.000 0.766 343 P CB 0.027 31.713 31.700 -0.023 0.000 0.820 344 Y N 2.397 122.489 120.300 -0.347 0.000 2.281 344 Y HA 0.032 4.582 4.550 -0.000 0.000 0.337 344 Y C 1.906 177.574 175.900 -0.387 0.000 1.304 344 Y CA -0.333 57.510 58.100 -0.428 0.000 1.465 344 Y CB 0.506 38.758 38.460 -0.346 0.000 1.350 344 Y HN 0.550 nan 8.280 nan 0.000 0.575 345 E N 0.607 119.951 120.200 -1.427 0.000 2.028 345 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 345 E C -0.181 176.019 176.600 -0.668 0.000 0.984 345 E CA 1.148 56.977 56.400 -0.953 0.000 0.800 345 E CB -0.151 28.849 29.700 -1.167 0.000 0.758 345 E HN 0.647 nan 8.360 nan 0.000 0.448 346 D N 0.747 120.592 120.400 -0.925 0.000 2.483 346 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 346 D C 0.318 176.580 176.300 -0.063 0.000 1.173 346 D CA -0.063 53.742 54.000 -0.325 0.000 0.964 346 D CB 0.115 40.812 40.800 -0.171 0.000 1.046 346 D HN 0.183 nan 8.370 nan 0.000 0.517 347 L N 2.220 123.398 121.223 -0.076 0.000 2.762 347 L HA 0.063 4.403 4.340 -0.000 0.000 0.250 347 L C 0.821 177.689 176.870 -0.002 0.000 1.160 347 L CA 0.428 55.255 54.840 -0.022 0.000 0.951 347 L CB -0.106 41.927 42.059 -0.043 0.000 1.148 347 L HN 0.218 nan 8.230 nan 0.000 0.424 348 E N -0.487 119.722 120.200 0.014 0.000 2.753 348 E HA 0.163 4.513 4.350 -0.000 0.000 0.218 348 E C 0.468 177.088 176.600 0.033 0.000 0.956 348 E CA -0.253 56.156 56.400 0.014 0.000 1.244 348 E CB 0.499 30.200 29.700 0.001 0.000 1.114 348 E HN 0.344 nan 8.360 nan 0.000 0.530 349 I N -0.313 120.298 120.570 0.068 0.000 3.141 349 I HA -0.027 4.143 4.170 -0.000 0.000 0.295 349 I C 0.619 176.762 176.117 0.042 0.000 1.252 349 I CA 0.712 62.057 61.300 0.075 0.000 1.406 349 I CB 0.711 38.786 38.000 0.126 0.000 1.333 349 I HN 0.014 nan 8.210 nan 0.000 0.594 350 S N 1.020 116.740 115.700 0.033 0.000 2.843 350 S HA 0.475 4.945 4.470 -0.000 0.000 0.249 350 S C -0.226 174.383 174.600 0.015 0.000 1.047 350 S CA -0.533 57.679 58.200 0.019 0.000 1.042 350 S CB -0.034 63.175 63.200 0.015 0.000 0.936 350 S HN 0.798 nan 8.310 nan 0.000 0.531 351 E N 1.248 121.459 120.200 0.018 0.000 2.363 351 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 351 E C -3.312 173.288 176.600 0.001 0.000 0.953 351 E CA -1.648 54.757 56.400 0.009 0.000 0.778 351 E CB 1.570 31.277 29.700 0.012 0.000 1.220 351 E HN -0.088 nan 8.360 nan 0.000 0.431 352 P HA 0.003 nan 4.420 nan 0.000 0.256 352 P C -0.812 176.460 177.300 -0.046 0.000 1.189 352 P CA 0.199 63.278 63.100 -0.034 0.000 0.808 352 P CB 0.247 31.922 31.700 -0.042 0.000 0.793 353 V N 4.667 124.539 119.914 -0.071 0.000 2.320 353 V HA 0.126 4.246 4.120 -0.000 0.000 0.265 353 V C 0.886 176.873 176.094 -0.179 0.000 1.048 353 V CA -0.153 62.080 62.300 -0.112 0.000 0.865 353 V CB 0.831 32.546 31.823 -0.179 0.000 1.043 353 V HN 0.425 nan 8.190 nan 0.000 0.474 354 T N 5.310 119.790 114.554 -0.122 0.000 2.869 354 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 354 T C -0.163 174.476 174.700 -0.103 0.000 0.987 354 T CA -0.097 61.923 62.100 -0.132 0.000 1.109 354 T CB 0.962 69.779 68.868 -0.084 0.000 0.932 354 T HN 0.679 nan 8.240 nan 0.000 0.518 355 V N 3.064 122.914 119.914 -0.107 0.000 3.139 355 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 355 V C -0.708 175.397 176.094 0.018 0.000 1.260 355 V CA -1.269 61.024 62.300 -0.013 0.000 1.064 355 V CB 2.061 33.878 31.823 -0.010 0.000 1.160 355 V HN 0.871 nan 8.190 nan 0.000 0.470 356 N N 0.107 118.846 118.700 0.065 0.000 2.399 356 N HA 0.654 5.394 4.740 -0.000 0.000 0.295 356 N C -1.323 174.109 175.510 -0.131 0.000 1.048 356 N CA -0.302 52.780 53.050 0.053 0.000 0.886 356 N CB 2.306 40.915 38.487 0.203 0.000 1.185 356 N HN 0.586 nan 8.380 nan 0.000 0.487 357 V N 2.913 122.699 119.914 -0.213 0.000 2.444 357 V HA 0.582 4.702 4.120 -0.000 0.000 0.294 357 V C -0.872 175.092 176.094 -0.216 0.000 1.022 357 V CA -0.699 61.282 62.300 -0.530 0.000 0.850 357 V CB 0.233 31.656 31.823 -0.667 0.000 0.992 357 V HN 0.638 nan 8.190 nan 0.000 0.426 358 F N 3.085 122.909 119.950 -0.210 0.000 2.619 358 F HA 0.791 5.317 4.527 -0.000 0.000 0.308 358 F C -0.954 174.775 175.800 -0.118 0.000 1.097 358 F CA -1.297 56.622 58.000 -0.136 0.000 0.953 358 F CB 0.985 39.933 39.000 -0.088 0.000 1.287 358 F HN 0.273 nan 8.300 nan 0.000 0.446 359 L N 1.887 123.188 121.223 0.130 0.000 2.475 359 L HA 0.467 4.806 4.340 -0.000 0.000 0.250 359 L C -0.369 176.622 176.870 0.202 0.000 1.224 359 L CA -0.226 54.654 54.840 0.067 0.000 0.821 359 L CB 0.929 43.005 42.059 0.029 0.000 1.141 359 L HN 0.885 nan 8.230 nan 0.000 0.494 360 Q N 1.370 121.246 119.800 0.127 0.000 2.743 360 Q HA 0.144 4.484 4.340 -0.000 0.000 0.219 360 Q C -1.027 175.021 176.000 0.080 0.000 0.779 360 Q CA -0.577 55.307 55.803 0.135 0.000 1.089 360 Q CB 0.709 29.578 28.738 0.218 0.000 1.603 360 Q HN 0.555 nan 8.270 nan 0.000 0.511 361 R N 2.392 122.925 120.500 0.056 0.000 2.756 361 R HA 0.014 4.354 4.340 -0.000 0.000 0.264 361 R C 0.315 176.634 176.300 0.031 0.000 1.026 361 R CA 0.048 56.172 56.100 0.039 0.000 1.121 361 R CB 0.528 30.844 30.300 0.026 0.000 0.999 361 R HN 0.689 nan 8.270 nan 0.000 0.449 362 L N 2.682 123.918 121.223 0.021 0.000 2.156 362 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 362 L C 2.419 179.291 176.870 0.005 0.000 1.095 362 L CA 1.910 56.755 54.840 0.008 0.000 0.770 362 L CB -1.114 40.943 42.059 -0.004 0.000 0.914 362 L HN 0.939 nan 8.230 nan 0.000 0.439 363 T N -1.086 113.471 114.554 0.005 0.000 2.558 363 T HA -0.157 4.193 4.350 -0.000 0.000 0.247 363 T C 1.509 176.210 174.700 0.002 0.000 1.146 363 T CA 1.115 63.216 62.100 0.002 0.000 1.289 363 T CB -0.673 68.196 68.868 0.002 0.000 0.905 363 T HN 0.375 nan 8.240 nan 0.000 0.397 364 D N 0.843 121.245 120.400 0.003 0.000 2.371 364 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 364 D C 1.734 178.034 176.300 0.000 0.000 0.986 364 D CA 0.937 54.937 54.000 -0.000 0.000 0.899 364 D CB -1.038 39.761 40.800 -0.002 0.000 0.902 364 D HN 0.964 nan 8.370 nan 0.000 0.530 365 G N 0.287 109.092 108.800 0.007 0.000 2.189 365 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 365 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 365 G C 0.486 175.390 174.900 0.007 0.000 0.975 365 G CA 0.619 45.727 45.100 0.012 0.000 0.644 365 G HN 0.954 nan 8.290 nan 0.000 0.537 366 V N -1.416 118.499 119.914 0.002 0.000 2.694 366 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 366 V C 1.258 177.353 176.094 0.002 0.000 1.054 366 V CA -0.179 62.115 62.300 -0.010 0.000 1.161 366 V CB 0.389 32.207 31.823 -0.007 0.000 0.916 366 V HN 0.470 nan 8.190 nan 0.000 0.490 367 C N 3.220 122.499 119.300 -0.035 0.000 2.123 367 C HA 0.899 5.359 4.460 -0.000 0.000 0.304 367 C C 0.749 175.733 174.990 -0.011 0.000 2.981 367 C CA 0.380 59.384 59.018 -0.022 0.000 1.895 367 C CB 1.466 29.063 27.740 -0.238 0.000 2.561 367 C HN 1.220 nan 8.230 nan 0.000 0.336 368 S N -0.367 115.320 115.700 -0.021 0.000 2.543 368 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 368 S C -1.951 172.640 174.600 -0.015 0.000 1.149 368 S CA -0.425 57.775 58.200 0.001 0.000 0.866 368 S CB 0.885 64.112 63.200 0.045 0.000 1.111 368 S HN 0.596 nan 8.310 nan 0.000 0.457 369 E N 2.631 122.819 120.200 -0.019 0.000 2.652 369 E HA 0.126 4.475 4.350 -0.000 0.000 0.255 369 E C -2.387 174.228 176.600 0.025 0.000 0.952 369 E CA -0.883 55.505 56.400 -0.019 0.000 0.947 369 E CB -0.502 29.192 29.700 -0.010 0.000 0.912 369 E HN 0.369 nan 8.360 nan 0.000 0.489 370 P HA 0.118 nan 4.420 nan 0.000 0.275 370 P C -0.447 176.886 177.300 0.056 0.000 1.228 370 P CA -0.329 62.840 63.100 0.114 0.000 0.786 370 P CB 0.631 32.417 31.700 0.143 0.000 0.927 371 L N 4.619 125.862 121.223 0.034 0.000 2.331 371 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 371 L C -2.225 174.653 176.870 0.012 0.000 1.022 371 L CA -2.436 52.413 54.840 0.015 0.000 0.812 371 L CB 1.457 43.521 42.059 0.008 0.000 1.257 371 L HN 0.247 nan 8.230 nan 0.000 0.435 372 P HA 0.191 nan 4.420 nan 0.000 0.284 372 P C -1.160 176.171 177.300 0.052 0.000 1.343 372 P CA -0.118 62.993 63.100 0.020 0.000 0.826 372 P CB 0.235 31.936 31.700 0.001 0.000 0.956 373 F N 3.711 123.596 119.950 -0.109 0.000 2.499 373 F HA 0.404 4.931 4.527 -0.000 0.000 0.333 373 F C -0.260 175.477 175.800 -0.105 0.000 1.138 373 F CA -0.444 57.511 58.000 -0.075 0.000 0.945 373 F CB 1.854 40.800 39.000 -0.089 0.000 1.181 373 F HN 0.159 nan 8.300 nan 0.000 0.435 374 T N 5.804 119.983 114.554 -0.625 0.000 2.795 374 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 374 T C -0.575 173.904 174.700 -0.367 0.000 0.980 374 T CA -0.117 61.735 62.100 -0.414 0.000 1.012 374 T CB 0.233 68.942 68.868 -0.265 0.000 0.936 374 T HN 0.583 nan 8.240 nan 0.000 0.457 375 Y N 3.075 123.256 120.300 -0.200 0.000 2.300 375 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 375 Y C 0.568 176.379 175.900 -0.149 0.000 1.270 375 Y CA -1.327 56.695 58.100 -0.129 0.000 1.352 375 Y CB 1.042 39.361 38.460 -0.235 0.000 1.286 375 Y HN 0.406 nan 8.280 nan 0.000 0.536 376 L N 3.962 125.228 121.223 0.071 0.000 2.333 376 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 376 L C -1.803 175.068 176.870 0.002 0.000 1.010 376 L CA -2.109 52.736 54.840 0.008 0.000 0.818 376 L CB 1.865 43.921 42.059 -0.006 0.000 1.306 376 L HN 0.398 nan 8.230 nan 0.000 0.430 377 P HA -0.044 nan 4.420 nan 0.000 0.248 377 P C 0.077 177.375 177.300 -0.003 0.000 1.331 377 P CA -0.117 62.985 63.100 0.004 0.000 0.699 377 P CB 0.166 31.868 31.700 0.004 0.000 1.196 378 R N 0.000 120.498 120.500 -0.003 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 378 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535