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 1qdu_1_L DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFP 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 318 T HA 0.000 nan 4.350 nan 0.000 0.228 318 T C 0.000 174.758 174.700 0.097 0.000 1.109 318 T CA 0.000 62.128 62.100 0.046 0.000 1.349 318 T CB 0.000 68.900 68.868 0.054 0.000 0.612 319 R N 1.188 121.737 120.500 0.081 0.000 2.944 319 R HA 0.822 5.162 4.340 -0.000 0.000 0.233 319 R C -1.183 175.225 176.300 0.180 0.000 1.346 319 R CA -0.892 55.304 56.100 0.160 0.000 1.082 319 R CB 1.115 31.472 30.300 0.096 0.000 1.434 319 R HN 0.435 nan 8.270 nan 0.000 0.510 320 Y N 0.308 120.615 120.300 0.012 0.000 2.524 320 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 320 Y C -0.126 175.785 175.900 0.018 0.000 1.012 320 Y CA -0.915 57.194 58.100 0.015 0.000 1.068 320 Y CB 1.681 40.150 38.460 0.014 0.000 1.249 320 Y HN 0.424 nan 8.280 nan 0.000 0.468 321 I N 0.182 120.812 120.570 0.100 0.000 3.006 321 I HA 0.675 4.845 4.170 -0.000 0.000 0.306 321 I C -2.765 173.402 176.117 0.083 0.000 1.250 321 I CA -2.505 58.842 61.300 0.078 0.000 0.996 321 I CB 1.904 39.925 38.000 0.035 0.000 1.261 321 I HN 0.329 nan 8.210 nan 0.000 0.442 322 P HA 0.082 nan 4.420 nan 0.000 0.268 322 P C 0.043 177.393 177.300 0.085 0.000 1.204 322 P CA 0.132 63.282 63.100 0.082 0.000 0.768 322 P CB 0.986 32.730 31.700 0.073 0.000 0.842 323 D N 2.023 122.472 120.400 0.082 0.000 2.191 323 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 323 D C 1.027 177.414 176.300 0.146 0.000 1.003 323 D CA 1.572 55.626 54.000 0.089 0.000 0.867 323 D CB 0.103 40.946 40.800 0.072 0.000 0.926 323 D HN 0.534 nan 8.370 nan 0.000 0.450 324 E N -0.810 119.478 120.200 0.148 0.000 2.444 324 E HA 0.333 4.683 4.350 -0.000 0.000 0.191 324 E C 0.223 177.038 176.600 0.357 0.000 1.041 324 E CA -0.239 56.298 56.400 0.228 0.000 0.883 324 E CB 0.576 30.312 29.700 0.060 0.000 1.024 324 E HN 0.288 nan 8.360 nan 0.000 0.470 325 A N 1.226 124.188 122.820 0.237 0.000 2.387 325 A HA -0.000 4.319 4.320 -0.000 0.000 0.251 325 A C 0.235 177.919 177.584 0.167 0.000 1.113 325 A CA 0.179 52.329 52.037 0.189 0.000 0.794 325 A CB 0.122 19.182 19.000 0.101 0.000 1.069 325 A HN 0.432 nan 8.150 nan 0.000 0.506 326 D N -1.742 118.723 120.400 0.109 0.000 2.702 326 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 326 D C -0.579 175.691 176.300 -0.050 0.000 1.164 326 D CA 1.335 55.350 54.000 0.025 0.000 0.638 326 D CB -1.471 39.294 40.800 -0.058 0.000 1.041 326 D HN 0.364 nan 8.370 nan 0.000 0.422 327 F N -0.427 119.579 119.950 0.093 0.000 2.509 327 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 327 F C 0.362 176.244 175.800 0.136 0.000 1.060 327 F CA -1.128 56.929 58.000 0.094 0.000 0.997 327 F CB 1.468 40.513 39.000 0.075 0.000 1.271 327 F HN -0.059 nan 8.300 nan 0.000 0.488 328 L N 3.739 125.197 121.223 0.392 0.000 2.753 328 L HA 0.429 4.769 4.340 -0.000 0.000 0.259 328 L C -2.270 174.752 176.870 0.253 0.000 0.958 328 L CA -0.475 54.539 54.840 0.291 0.000 0.955 328 L CB 1.046 43.215 42.059 0.184 0.000 1.317 328 L HN 0.415 nan 8.230 nan 0.000 0.436 329 L N 4.346 125.702 121.223 0.221 0.000 2.276 329 L HA 0.833 5.173 4.340 -0.000 0.000 0.286 329 L C 0.586 177.553 176.870 0.162 0.000 1.061 329 L CA 0.151 55.089 54.840 0.164 0.000 0.807 329 L CB 1.430 43.550 42.059 0.102 0.000 1.177 329 L HN 0.787 nan 8.230 nan 0.000 0.429 330 G N 5.949 114.854 108.800 0.175 0.000 3.428 330 G HA2 0.340 4.300 3.960 -0.000 0.000 0.344 330 G HA3 0.340 4.300 3.960 -0.000 0.000 0.344 330 G C -0.021 174.952 174.900 0.121 0.000 1.256 330 G CA -0.585 44.654 45.100 0.233 0.000 1.209 330 G HN 0.408 nan 8.290 nan 0.000 0.470 331 M N 1.634 121.219 119.600 -0.024 0.000 2.238 331 M HA 0.264 4.744 4.480 -0.000 0.000 0.347 331 M C 1.407 177.380 176.300 -0.546 0.000 1.173 331 M CA -0.896 54.298 55.300 -0.177 0.000 1.147 331 M CB 1.330 33.863 32.600 -0.112 0.000 1.547 331 M HN 0.410 nan 8.290 nan 0.000 0.455 332 A N 2.463 124.879 122.820 -0.674 0.000 2.030 332 A HA 0.115 4.434 4.320 -0.000 0.000 0.215 332 A C 1.013 178.323 177.584 -0.457 0.000 1.164 332 A CA 1.099 52.510 52.037 -1.043 0.000 0.697 332 A CB 0.162 18.830 19.000 -0.554 0.000 0.827 332 A HN 0.733 nan 8.150 nan 0.000 0.457 333 T N -1.101 113.285 114.554 -0.279 0.000 2.900 333 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 333 T C -0.464 174.163 174.700 -0.121 0.000 1.142 333 T CA -0.004 61.997 62.100 -0.166 0.000 1.007 333 T CB 1.173 69.944 68.868 -0.162 0.000 1.156 333 T HN 0.715 nan 8.240 nan 0.000 0.490 334 V N 2.722 122.587 119.914 -0.081 0.000 3.051 334 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 334 V C 1.061 177.117 176.094 -0.063 0.000 1.083 334 V CA -0.915 61.350 62.300 -0.058 0.000 1.104 334 V CB 0.204 32.006 31.823 -0.035 0.000 1.027 334 V HN 1.023 nan 8.190 nan 0.000 0.483 335 N N 1.745 120.413 118.700 -0.053 0.000 2.305 335 N HA -0.050 4.690 4.740 -0.000 0.000 0.232 335 N C 0.773 176.252 175.510 -0.052 0.000 1.274 335 N CA 1.123 54.142 53.050 -0.052 0.000 0.870 335 N CB -0.047 38.414 38.487 -0.042 0.000 1.105 335 N HN 1.004 nan 8.380 nan 0.000 0.436 336 N N -1.655 117.014 118.700 -0.053 0.000 2.929 336 N HA -0.221 4.519 4.740 -0.000 0.000 0.234 336 N C -0.852 174.621 175.510 -0.062 0.000 0.908 336 N CA 1.059 54.079 53.050 -0.051 0.000 0.993 336 N CB -1.149 37.314 38.487 -0.039 0.000 1.075 336 N HN 0.329 nan 8.380 nan 0.000 0.603 337 C N -0.375 118.878 119.300 -0.078 0.000 2.531 337 C HA 0.803 5.262 4.460 -0.000 0.000 0.369 337 C C 1.280 176.180 174.990 -0.151 0.000 1.258 337 C CA -0.877 58.081 59.018 -0.101 0.000 1.876 337 C CB 1.113 28.800 27.740 -0.088 0.000 2.256 337 C HN 0.241 nan 8.230 nan 0.000 0.510 338 V N -0.088 119.695 119.914 -0.218 0.000 3.262 338 V HA 0.777 4.897 4.120 -0.000 0.000 0.313 338 V C -0.040 175.784 176.094 -0.449 0.000 1.070 338 V CA -0.034 62.068 62.300 -0.329 0.000 1.049 338 V CB 1.405 32.982 31.823 -0.410 0.000 1.157 338 V HN 0.817 nan 8.190 nan 0.000 0.454 339 S N -0.168 115.229 115.700 -0.504 0.000 2.568 339 S HA 0.733 5.203 4.470 -0.000 0.000 0.293 339 S C -1.431 172.747 174.600 -0.703 0.000 1.089 339 S CA -0.440 57.466 58.200 -0.490 0.000 0.945 339 S CB 1.290 64.335 63.200 -0.257 0.000 1.077 339 S HN 0.678 nan 8.310 nan 0.000 0.485 340 Y N 2.170 122.122 120.300 -0.580 0.000 2.352 340 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 340 Y C 0.522 176.063 175.900 -0.598 0.000 0.992 340 Y CA -0.762 56.830 58.100 -0.847 0.000 1.100 340 Y CB 1.310 38.578 38.460 -1.986 0.000 1.192 340 Y HN 0.475 nan 8.280 nan 0.000 0.458 341 R N 3.503 123.929 120.500 -0.123 0.000 2.473 341 R HA 0.293 4.633 4.340 -0.000 0.000 0.303 341 R C -1.539 174.805 176.300 0.075 0.000 1.002 341 R CA -0.726 55.376 56.100 0.003 0.000 0.884 341 R CB 0.823 31.126 30.300 0.004 0.000 1.173 341 R HN 0.669 nan 8.270 nan 0.000 0.464 342 N N 6.105 124.900 118.700 0.158 0.000 2.405 342 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 342 N C -1.708 173.861 175.510 0.099 0.000 1.152 342 N CA -2.116 51.025 53.050 0.151 0.000 0.948 342 N CB 1.282 39.887 38.487 0.196 0.000 1.111 342 N HN 0.471 nan 8.380 nan 0.000 0.485 343 P HA -0.063 nan 4.420 nan 0.000 0.234 343 P C 0.017 177.347 177.300 0.051 0.000 1.162 343 P CA 0.652 63.784 63.100 0.053 0.000 0.759 343 P CB 0.138 31.862 31.700 0.041 0.000 0.813 344 A N -0.157 122.699 122.820 0.061 0.000 2.470 344 A HA 0.181 4.501 4.320 -0.000 0.000 0.251 344 A C 1.127 178.743 177.584 0.054 0.000 1.245 344 A CA -0.038 52.030 52.037 0.051 0.000 0.932 344 A CB 0.058 19.085 19.000 0.046 0.000 1.037 344 A HN 0.286 nan 8.150 nan 0.000 0.522 345 E N -2.412 117.830 120.200 0.070 0.000 2.436 345 E HA 0.391 4.741 4.350 -0.000 0.000 0.167 345 E C 0.559 177.211 176.600 0.086 0.000 0.898 345 E CA -0.010 56.432 56.400 0.069 0.000 1.354 345 E CB -0.589 29.151 29.700 0.066 0.000 1.442 345 E HN 1.197 nan 8.360 nan 0.000 0.671 346 G N 1.603 110.462 108.800 0.098 0.000 2.549 346 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.404 346 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.404 346 G C -0.100 174.897 174.900 0.161 0.000 1.292 346 G CA -0.458 44.706 45.100 0.106 0.000 0.935 346 G HN 0.543 nan 8.290 nan 0.000 0.512 347 T N -1.786 112.862 114.554 0.157 0.000 2.889 347 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 347 T C 1.281 176.190 174.700 0.348 0.000 0.995 347 T CA 0.569 62.790 62.100 0.202 0.000 1.092 347 T CB 1.161 70.119 68.868 0.149 0.000 0.954 347 T HN 0.725 nan 8.240 nan 0.000 0.506 348 W N 0.865 122.253 121.300 0.146 0.000 2.302 348 W HA -0.145 4.515 4.660 -0.000 0.000 0.320 348 W C 2.142 178.758 176.519 0.162 0.000 1.241 348 W CA 1.003 58.435 57.345 0.144 0.000 1.264 348 W CB -1.657 27.910 29.460 0.178 0.000 1.154 348 W HN 0.921 nan 8.180 nan 0.000 0.483 349 Y N 0.718 121.212 120.300 0.323 0.000 2.036 349 Y HA -0.277 4.273 4.550 -0.000 0.000 0.273 349 Y C 2.438 178.424 175.900 0.143 0.000 1.135 349 Y CA 1.989 60.206 58.100 0.196 0.000 1.106 349 Y CB -1.076 37.466 38.460 0.137 0.000 0.976 349 Y HN -0.245 nan 8.280 nan 0.000 0.483 350 I N 0.555 121.128 120.570 0.005 0.000 2.151 350 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 350 I C 2.340 178.415 176.117 -0.070 0.000 1.080 350 I CA 1.590 62.818 61.300 -0.120 0.000 1.339 350 I CB -1.554 36.457 38.000 0.019 0.000 1.039 350 I HN 0.398 nan 8.210 nan 0.000 0.409 351 Q N 0.591 120.411 119.800 0.034 0.000 2.061 351 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 351 Q C 2.449 178.453 176.000 0.007 0.000 0.984 351 Q CA 1.952 57.776 55.803 0.036 0.000 0.846 351 Q CB -0.636 28.154 28.738 0.086 0.000 0.902 351 Q HN 0.493 nan 8.270 nan 0.000 0.421 352 S N 1.350 117.062 115.700 0.020 0.000 2.368 352 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 352 S C 1.938 176.511 174.600 -0.046 0.000 1.029 352 S CA 0.880 59.086 58.200 0.010 0.000 0.988 352 S CB -0.380 62.859 63.200 0.065 0.000 0.838 352 S HN 0.242 nan 8.310 nan 0.000 0.462 353 L N 1.744 122.875 121.223 -0.154 0.000 2.043 353 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 353 L C 2.248 179.061 176.870 -0.095 0.000 1.075 353 L CA 1.578 56.293 54.840 -0.208 0.000 0.752 353 L CB -1.147 40.646 42.059 -0.443 0.000 0.891 353 L HN 0.354 nan 8.230 nan 0.000 0.432 354 C N -1.163 118.093 119.300 -0.073 0.000 2.508 354 C HA -0.138 4.322 4.460 -0.000 0.000 0.280 354 C C 2.686 177.666 174.990 -0.017 0.000 1.262 354 C CA 0.841 59.839 59.018 -0.034 0.000 1.706 354 C CB -0.787 26.938 27.740 -0.026 0.000 2.078 354 C HN 0.645 nan 8.230 nan 0.000 0.480 355 Q N 0.563 120.354 119.800 -0.014 0.000 2.082 355 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 355 Q C 2.352 178.350 176.000 -0.004 0.000 1.002 355 Q CA 2.323 58.122 55.803 -0.006 0.000 0.868 355 Q CB -0.282 28.454 28.738 -0.003 0.000 0.931 355 Q HN 0.613 nan 8.270 nan 0.000 0.414 356 S N 0.114 115.811 115.700 -0.005 0.000 2.383 356 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 356 S C 1.862 176.466 174.600 0.006 0.000 1.026 356 S CA 0.639 58.839 58.200 -0.000 0.000 0.981 356 S CB -0.125 63.077 63.200 0.003 0.000 0.818 356 S HN 0.307 nan 8.310 nan 0.000 0.472 357 L N 1.298 122.529 121.223 0.012 0.000 1.994 357 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 357 L C 2.606 179.498 176.870 0.037 0.000 1.071 357 L CA 1.615 56.480 54.840 0.041 0.000 0.745 357 L CB -0.430 41.659 42.059 0.050 0.000 0.892 357 L HN 0.351 nan 8.230 nan 0.000 0.431 358 R N -0.398 120.112 120.500 0.018 0.000 2.120 358 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 358 R C 1.877 178.183 176.300 0.009 0.000 1.123 358 R CA 1.291 57.398 56.100 0.012 0.000 0.975 358 R CB -0.445 29.857 30.300 0.002 0.000 0.866 358 R HN 0.451 nan 8.270 nan 0.000 0.446 359 E N 0.527 120.730 120.200 0.005 0.000 2.014 359 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 359 E C 2.185 178.784 176.600 -0.001 0.000 0.980 359 E CA 0.596 56.995 56.400 -0.001 0.000 0.807 359 E CB 0.134 29.830 29.700 -0.007 0.000 0.770 359 E HN 0.201 nan 8.360 nan 0.000 0.451 360 R N 0.578 121.077 120.500 -0.001 0.000 2.075 360 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 360 R C 2.134 178.436 176.300 0.002 0.000 1.126 360 R CA 0.590 56.686 56.100 -0.006 0.000 0.963 360 R CB -1.436 28.855 30.300 -0.014 0.000 0.858 360 R HN 0.237 nan 8.270 nan 0.000 0.435 361 C N 2.769 122.083 119.300 0.023 0.000 2.436 361 C HA -0.019 4.441 4.460 -0.000 0.000 0.321 361 C C 1.120 176.130 174.990 0.033 0.000 1.544 361 C CA -0.013 59.032 59.018 0.046 0.000 1.577 361 C CB -1.919 25.880 27.740 0.098 0.000 1.456 361 C HN 0.441 nan 8.230 nan 0.000 0.624 362 R N -0.565 119.935 120.500 -0.000 0.000 3.894 362 R HA -0.313 4.027 4.340 -0.000 0.000 0.271 362 R C 1.427 177.721 176.300 -0.011 0.000 1.301 362 R CA 1.177 57.272 56.100 -0.008 0.000 0.951 362 R CB -2.286 28.006 30.300 -0.013 0.000 1.248 362 R HN 0.924 nan 8.270 nan 0.000 0.571 363 G N 0.589 109.386 108.800 -0.007 0.000 2.153 363 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 363 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 363 G C -0.206 174.674 174.900 -0.032 0.000 0.994 363 G CA 0.353 45.445 45.100 -0.013 0.000 0.698 363 G HN 0.449 nan 8.290 nan 0.000 0.521 364 D N 0.893 121.272 120.400 -0.035 0.000 2.390 364 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 364 D C 0.820 177.068 176.300 -0.087 0.000 1.144 364 D CA 0.317 54.285 54.000 -0.053 0.000 0.880 364 D CB 1.030 41.804 40.800 -0.043 0.000 1.182 364 D HN 0.570 nan 8.370 nan 0.000 0.451 365 D N 1.641 121.979 120.400 -0.103 0.000 2.419 365 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 365 D C 1.385 177.580 176.300 -0.175 0.000 1.165 365 D CA -0.483 53.425 54.000 -0.153 0.000 0.882 365 D CB 0.723 41.441 40.800 -0.137 0.000 1.201 365 D HN 0.079 nan 8.370 nan 0.000 0.443 366 I N 2.667 123.082 120.570 -0.257 0.000 2.208 366 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 366 I C 1.853 177.875 176.117 -0.159 0.000 1.097 366 I CA 1.002 62.159 61.300 -0.238 0.000 1.363 366 I CB -0.715 37.084 38.000 -0.335 0.000 1.051 366 I HN 0.598 nan 8.210 nan 0.000 0.413 367 L N 0.400 121.504 121.223 -0.198 0.000 2.042 367 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 367 L C 2.601 179.419 176.870 -0.087 0.000 1.076 367 L CA 1.898 56.633 54.840 -0.174 0.000 0.749 367 L CB -1.619 40.274 42.059 -0.277 0.000 0.893 367 L HN 0.207 nan 8.230 nan 0.000 0.432 368 T N -0.305 114.197 114.554 -0.087 0.000 2.684 368 T HA -0.201 4.148 4.350 -0.000 0.000 0.267 368 T C 1.975 176.658 174.700 -0.029 0.000 1.036 368 T CA 1.798 63.868 62.100 -0.050 0.000 1.148 368 T CB -0.291 68.542 68.868 -0.057 0.000 0.863 368 T HN 0.166 nan 8.240 nan 0.000 0.436 369 I N 0.720 121.267 120.570 -0.039 0.000 2.099 369 I HA -0.138 4.032 4.170 -0.000 0.000 0.239 369 I C 2.389 178.517 176.117 0.018 0.000 1.066 369 I CA 1.226 62.517 61.300 -0.014 0.000 1.324 369 I CB -0.463 37.527 38.000 -0.017 0.000 1.037 369 I HN 0.169 nan 8.210 nan 0.000 0.401 370 L N -0.097 121.139 121.223 0.022 0.000 2.129 370 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 370 L C 2.550 179.479 176.870 0.098 0.000 1.087 370 L CA 1.634 56.519 54.840 0.075 0.000 0.757 370 L CB -0.749 41.355 42.059 0.075 0.000 0.896 370 L HN 0.355 nan 8.230 nan 0.000 0.434 371 T N -1.173 113.421 114.554 0.066 0.000 2.777 371 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 371 T C 1.747 176.515 174.700 0.113 0.000 1.040 371 T CA 1.558 63.710 62.100 0.085 0.000 1.141 371 T CB -0.027 68.874 68.868 0.056 0.000 0.868 371 T HN 0.409 nan 8.240 nan 0.000 0.444 372 E N 0.480 120.728 120.200 0.080 0.000 2.077 372 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 372 E C 2.150 178.837 176.600 0.145 0.000 0.989 372 E CA 0.920 57.371 56.400 0.085 0.000 0.800 372 E CB -0.086 29.624 29.700 0.018 0.000 0.746 372 E HN 0.242 nan 8.360 nan 0.000 0.452 373 V N 1.897 121.886 119.914 0.125 0.000 2.392 373 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 373 V C 2.079 178.296 176.094 0.206 0.000 1.059 373 V CA 1.874 64.265 62.300 0.151 0.000 1.051 373 V CB -0.702 31.207 31.823 0.144 0.000 0.658 373 V HN 0.335 nan 8.190 nan 0.000 0.455 374 N N -0.886 117.934 118.700 0.200 0.000 2.166 374 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 374 N C 1.638 177.249 175.510 0.167 0.000 1.019 374 N CA 1.592 54.749 53.050 0.179 0.000 0.856 374 N CB -0.389 38.188 38.487 0.150 0.000 0.993 374 N HN 0.676 nan 8.380 nan 0.000 0.426 375 Y N 2.186 122.525 120.300 0.064 0.000 2.084 375 Y HA -0.187 4.362 4.550 -0.000 0.000 0.279 375 Y C 2.168 178.088 175.900 0.034 0.000 1.119 375 Y CA 1.595 59.720 58.100 0.042 0.000 1.101 375 Y CB -0.200 38.276 38.460 0.027 0.000 0.989 375 Y HN -0.055 nan 8.280 nan 0.000 0.484 376 E N 0.020 120.448 120.200 0.379 0.000 2.113 376 E HA -0.260 4.089 4.350 -0.000 0.000 0.210 376 E C 2.317 178.948 176.600 0.051 0.000 1.040 376 E CA 1.903 58.427 56.400 0.207 0.000 0.847 376 E CB -1.141 28.644 29.700 0.142 0.000 0.755 376 E HN 0.458 nan 8.360 nan 0.000 0.459 377 V N 1.386 121.358 119.914 0.097 0.000 2.490 377 V HA -0.196 3.923 4.120 -0.000 0.000 0.250 377 V C 2.380 178.512 176.094 0.064 0.000 1.061 377 V CA 1.740 64.111 62.300 0.119 0.000 1.064 377 V CB -0.524 31.463 31.823 0.273 0.000 0.670 377 V HN 0.169 nan 8.190 nan 0.000 0.461 378 S N 0.062 115.762 115.700 0.000 0.000 2.419 378 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 378 S C 1.014 175.549 174.600 -0.108 0.000 1.016 378 S CA 0.728 58.897 58.200 -0.051 0.000 0.974 378 S CB -0.321 62.791 63.200 -0.146 0.000 0.786 378 S HN 0.653 nan 8.310 nan 0.000 0.492 382 M N -0.682 118.947 119.600 0.047 0.000 2.136 382 M HA -0.184 4.296 4.480 -0.000 0.000 0.194 382 M C -0.109 176.235 176.300 0.074 0.000 0.337 382 M CA 1.177 56.505 55.300 0.047 0.000 0.385 382 M CB -2.249 30.371 32.600 0.034 0.000 1.066 382 M HN 0.143 nan 8.290 nan 0.000 0.943 383 G N 1.071 109.936 108.800 0.110 0.000 2.477 383 G HA2 0.757 4.717 3.960 -0.000 0.000 0.304 383 G HA3 0.757 4.717 3.960 -0.000 0.000 0.304 383 G C -0.367 174.678 174.900 0.242 0.000 1.175 383 G CA -0.843 44.368 45.100 0.185 0.000 0.907 383 G HN 0.445 nan 8.290 nan 0.000 0.509 384 K N -0.895 119.680 120.400 0.292 0.000 2.439 384 K HA 0.468 4.787 4.320 -0.000 0.000 0.260 384 K C -1.139 175.684 176.600 0.371 0.000 1.032 384 K CA -0.755 55.732 56.287 0.333 0.000 0.882 384 K CB 2.557 35.165 32.500 0.180 0.000 1.420 384 K HN 0.639 nan 8.250 nan 0.000 0.455 385 Q N 1.213 121.242 119.800 0.381 0.000 2.289 385 Q HA 0.477 4.817 4.340 -0.000 0.000 0.270 385 Q C -1.760 174.350 176.000 0.184 0.000 1.038 385 Q CA -0.664 55.288 55.803 0.248 0.000 0.812 385 Q CB 1.813 30.748 28.738 0.329 0.000 1.300 385 Q HN 0.450 nan 8.270 nan 0.000 0.427 386 M N 5.798 125.445 119.600 0.079 0.000 2.023 386 M HA 0.508 4.988 4.480 -0.000 0.000 0.325 386 M C -2.609 173.695 176.300 0.006 0.000 0.963 386 M CA -2.134 53.199 55.300 0.054 0.000 0.928 386 M CB 1.551 34.171 32.600 0.033 0.000 1.429 386 M HN 0.410 nan 8.290 nan 0.000 0.404 387 P HA 0.158 nan 4.420 nan 0.000 0.272 387 P C -1.669 175.613 177.300 -0.029 0.000 1.223 387 P CA -0.181 62.870 63.100 -0.082 0.000 0.784 387 P CB 0.460 32.170 31.700 0.017 0.000 0.923 388 Q N 2.429 122.192 119.800 -0.061 0.000 2.709 388 Q HA 0.293 4.633 4.340 -0.000 0.000 0.232 388 Q C -2.843 173.172 176.000 0.026 0.000 0.856 388 Q CA -1.810 53.993 55.803 0.000 0.000 0.788 388 Q CB 1.551 30.280 28.738 -0.014 0.000 1.386 388 Q HN 0.249 nan 8.270 nan 0.000 0.453 389 P HA 0.271 nan 4.420 nan 0.000 0.284 389 P C -0.767 176.633 177.300 0.167 0.000 1.253 389 P CA 0.061 63.246 63.100 0.141 0.000 0.800 389 P CB 1.866 33.674 31.700 0.179 0.000 0.961 393 T N 2.436 117.214 114.554 0.374 0.000 3.170 393 T HA 0.346 4.696 4.350 -0.000 0.000 0.288 393 T C 0.228 175.126 174.700 0.330 0.000 0.992 393 T CA -0.231 62.020 62.100 0.253 0.000 0.909 393 T CB -0.224 68.771 68.868 0.213 0.000 1.133 393 T HN 0.477 nan 8.240 nan 0.000 0.530 394 L N 1.430 122.920 121.223 0.445 0.000 2.529 394 L HA 0.163 4.503 4.340 -0.000 0.000 0.287 394 L C 1.464 178.452 176.870 0.196 0.000 1.241 394 L CA 0.559 55.528 54.840 0.215 0.000 0.857 394 L CB 0.398 42.490 42.059 0.054 0.000 1.113 394 L HN 0.084 nan 8.230 nan 0.000 0.504 395 R N 1.217 121.777 120.500 0.100 0.000 2.437 395 R HA 0.164 4.504 4.340 -0.000 0.000 0.257 395 R C -0.524 175.803 176.300 0.045 0.000 0.927 395 R CA 0.085 56.234 56.100 0.082 0.000 1.078 395 R CB 0.466 30.804 30.300 0.062 0.000 1.161 395 R HN 0.566 nan 8.270 nan 0.000 0.529 396 K N -0.612 119.796 120.400 0.014 0.000 2.578 396 K HA 0.333 4.652 4.320 -0.000 0.000 0.287 396 K C -1.024 175.541 176.600 -0.059 0.000 1.010 396 K CA -1.094 55.184 56.287 -0.015 0.000 0.889 396 K CB 0.987 33.478 32.500 -0.015 0.000 1.514 396 K HN -0.324 nan 8.250 nan 0.000 0.424 397 K N 0.989 121.347 120.400 -0.070 0.000 2.469 397 K HA 0.093 4.412 4.320 -0.000 0.000 0.274 397 K C -0.307 176.213 176.600 -0.133 0.000 0.983 397 K CA -0.236 55.984 56.287 -0.111 0.000 0.974 397 K CB 0.163 32.609 32.500 -0.090 0.000 0.913 397 K HN 0.546 nan 8.250 nan 0.000 0.493 398 L N 3.877 124.980 121.223 -0.200 0.000 2.417 398 L HA 0.270 4.610 4.340 -0.000 0.000 0.259 398 L C -0.981 175.652 176.870 -0.395 0.000 1.023 398 L CA -0.535 54.148 54.840 -0.263 0.000 0.901 398 L CB 1.414 43.298 42.059 -0.291 0.000 1.227 398 L HN 0.274 nan 8.230 nan 0.000 0.454 399 V N 5.238 124.981 119.914 -0.285 0.000 2.732 399 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 399 V C -0.740 175.243 176.094 -0.185 0.000 1.053 399 V CA -0.367 61.771 62.300 -0.269 0.000 0.957 399 V CB 1.929 33.682 31.823 -0.117 0.000 1.018 399 V HN 0.575 nan 8.190 nan 0.000 0.452 400 F N 6.119 126.053 119.950 -0.025 0.000 2.307 400 F HA 0.458 4.985 4.527 -0.000 0.000 0.369 400 F C -1.519 174.270 175.800 -0.020 0.000 1.076 400 F CA -1.789 56.197 58.000 -0.022 0.000 1.149 400 F CB 1.052 40.039 39.000 -0.022 0.000 1.410 400 F HN 0.507 nan 8.300 nan 0.000 0.481 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.150 63.100 0.083 0.000 0.800 401 P CB 0.000 31.732 31.700 0.053 0.000 0.726