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_B 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 0.000 174.582 174.700 -0.197 0.000 1.109 318 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 318 T CB 0.000 68.772 68.868 -0.161 0.000 0.612 319 R N 0.112 120.460 120.500 -0.254 0.000 2.987 319 R HA 0.776 5.116 4.340 0.000 0.000 0.248 319 R C -1.495 174.524 176.300 -0.469 0.000 1.264 319 R CA -1.041 54.896 56.100 -0.271 0.000 1.026 319 R CB 1.129 31.373 30.300 -0.094 0.000 1.286 319 R HN 0.583 nan 8.270 nan 0.000 0.483 320 Y N 0.906 121.212 120.300 0.010 0.000 2.446 320 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 320 Y C -0.025 175.885 175.900 0.016 0.000 0.984 320 Y CA -0.981 57.127 58.100 0.013 0.000 1.058 320 Y CB 1.773 40.240 38.460 0.012 0.000 1.220 320 Y HN 0.420 nan 8.280 nan 0.000 0.455 321 I N 1.036 121.729 120.570 0.205 0.000 2.865 321 I HA 0.706 4.876 4.170 0.000 0.000 0.302 321 I C -2.646 173.545 176.117 0.123 0.000 1.140 321 I CA -2.510 58.865 61.300 0.126 0.000 1.021 321 I CB 2.112 40.160 38.000 0.080 0.000 1.233 321 I HN 0.357 nan 8.210 nan 0.000 0.427 322 P HA 0.054 nan 4.420 nan 0.000 0.265 322 P C 0.063 177.423 177.300 0.098 0.000 1.193 322 P CA 0.177 63.326 63.100 0.081 0.000 0.765 322 P CB 0.866 32.606 31.700 0.066 0.000 0.823 323 D N 2.028 122.482 120.400 0.090 0.000 2.170 323 D HA -0.228 4.412 4.640 0.000 0.000 0.193 323 D C 1.002 177.405 176.300 0.171 0.000 1.004 323 D CA 1.624 55.688 54.000 0.108 0.000 0.860 323 D CB 0.063 40.910 40.800 0.078 0.000 0.931 323 D HN 0.563 nan 8.370 nan 0.000 0.448 324 E N -0.728 119.574 120.200 0.170 0.000 2.419 324 E HA 0.329 4.679 4.350 0.000 0.000 0.190 324 E C 0.034 176.855 176.600 0.369 0.000 1.040 324 E CA -0.356 56.208 56.400 0.273 0.000 0.900 324 E CB 0.556 30.308 29.700 0.087 0.000 1.054 324 E HN 0.280 nan 8.360 nan 0.000 0.462 325 A N 1.338 124.300 122.820 0.237 0.000 2.366 325 A HA 0.047 4.367 4.320 0.000 0.000 0.250 325 A C 0.299 177.969 177.584 0.143 0.000 1.099 325 A CA 0.017 52.163 52.037 0.180 0.000 0.794 325 A CB 0.207 19.270 19.000 0.106 0.000 1.056 325 A HN 0.449 nan 8.150 nan 0.000 0.499 326 D N -1.751 118.712 120.400 0.104 0.000 2.772 326 D HA -0.171 4.469 4.640 0.000 0.000 0.233 326 D C -0.754 175.512 176.300 -0.058 0.000 1.143 326 D CA 1.163 55.172 54.000 0.016 0.000 0.700 326 D CB -1.689 39.073 40.800 -0.063 0.000 1.076 326 D HN 0.338 nan 8.370 nan 0.000 0.430 327 F N -0.031 119.974 119.950 0.091 0.000 2.470 327 F HA 0.601 5.128 4.527 0.000 0.000 0.329 327 F C 0.378 176.257 175.800 0.131 0.000 1.072 327 F CA -1.016 57.040 58.000 0.093 0.000 0.989 327 F CB 1.510 40.555 39.000 0.075 0.000 1.193 327 F HN -0.068 nan 8.300 nan 0.000 0.481 328 L N 4.826 126.258 121.223 0.350 0.000 2.541 328 L HA 0.527 4.867 4.340 0.000 0.000 0.266 328 L C -2.162 174.856 176.870 0.246 0.000 0.966 328 L CA -0.671 54.333 54.840 0.274 0.000 0.871 328 L CB 1.302 43.467 42.059 0.178 0.000 1.232 328 L HN 0.441 nan 8.230 nan 0.000 0.408 329 L N 4.718 126.074 121.223 0.221 0.000 2.296 329 L HA 0.876 5.216 4.340 0.000 0.000 0.286 329 L C 0.203 177.171 176.870 0.163 0.000 1.023 329 L CA -0.226 54.716 54.840 0.170 0.000 0.812 329 L CB 1.416 43.543 42.059 0.113 0.000 1.223 329 L HN 0.744 nan 8.230 nan 0.000 0.421 330 G N 6.189 115.094 108.800 0.175 0.000 3.102 330 G HA2 0.389 4.349 3.960 0.000 0.000 0.345 330 G HA3 0.389 4.349 3.960 0.000 0.000 0.345 330 G C -0.159 174.812 174.900 0.118 0.000 1.200 330 G CA -0.587 44.640 45.100 0.211 0.000 1.163 330 G HN 0.429 nan 8.290 nan 0.000 0.465 331 M N 1.909 121.499 119.600 -0.016 0.000 2.228 331 M HA 0.229 4.709 4.480 0.000 0.000 0.351 331 M C 1.394 177.411 176.300 -0.473 0.000 1.233 331 M CA -0.880 54.332 55.300 -0.146 0.000 1.129 331 M CB 1.310 33.857 32.600 -0.088 0.000 1.604 331 M HN 0.457 nan 8.290 nan 0.000 0.457 332 A N 2.525 124.958 122.820 -0.645 0.000 2.235 332 A HA 0.172 4.492 4.320 0.000 0.000 0.208 332 A C 0.893 178.231 177.584 -0.411 0.000 1.172 332 A CA 0.925 52.338 52.037 -1.041 0.000 0.786 332 A CB -0.028 18.630 19.000 -0.571 0.000 0.804 332 A HN 0.799 nan 8.150 nan 0.000 0.479 333 T N -1.808 112.600 114.554 -0.244 0.000 2.827 333 T HA 0.405 4.755 4.350 0.000 0.000 0.328 333 T C -0.435 174.219 174.700 -0.076 0.000 1.598 333 T CA 0.009 62.041 62.100 -0.113 0.000 1.043 333 T CB 0.633 69.445 68.868 -0.092 0.000 1.447 333 T HN 0.847 nan 8.240 nan 0.000 0.491 334 V N 2.415 122.307 119.914 -0.036 0.000 3.441 334 V HA 0.545 4.665 4.120 0.000 0.000 0.300 334 V C 1.130 177.205 176.094 -0.032 0.000 1.091 334 V CA -0.771 61.514 62.300 -0.024 0.000 1.099 334 V CB 0.304 32.125 31.823 -0.003 0.000 1.138 334 V HN 0.949 nan 8.190 nan 0.000 0.471 335 N N 1.093 119.777 118.700 -0.026 0.000 2.297 335 N HA -0.003 4.737 4.740 0.000 0.000 0.232 335 N C 0.696 176.189 175.510 -0.029 0.000 1.311 335 N CA 1.049 54.081 53.050 -0.030 0.000 0.897 335 N CB -0.080 38.392 38.487 -0.024 0.000 1.137 335 N HN 1.002 nan 8.380 nan 0.000 0.449 336 N N -1.776 116.904 118.700 -0.033 0.000 2.653 336 N HA -0.218 4.522 4.740 0.000 0.000 0.248 336 N C -0.820 174.667 175.510 -0.040 0.000 1.154 336 N CA 0.792 53.822 53.050 -0.033 0.000 0.780 336 N CB -1.437 37.036 38.487 -0.023 0.000 1.155 336 N HN 0.305 nan 8.380 nan 0.000 0.570 337 C N -0.513 118.757 119.300 -0.049 0.000 2.562 337 C HA 0.763 5.223 4.460 0.000 0.000 0.332 337 C C 1.175 176.099 174.990 -0.111 0.000 1.201 337 C CA -1.093 57.888 59.018 -0.062 0.000 1.803 337 C CB 1.312 29.032 27.740 -0.033 0.000 2.328 337 C HN 0.285 nan 8.230 nan 0.000 0.500 338 V N 1.365 121.178 119.914 -0.169 0.000 3.214 338 V HA 0.830 4.950 4.120 0.000 0.000 0.306 338 V C 0.029 175.906 176.094 -0.362 0.000 1.078 338 V CA -0.039 62.083 62.300 -0.296 0.000 1.077 338 V CB 1.404 32.968 31.823 -0.431 0.000 1.121 338 V HN 1.070 nan 8.190 nan 0.000 0.468 339 S N 1.206 116.643 115.700 -0.439 0.000 2.548 339 S HA 0.745 5.215 4.470 0.000 0.000 0.286 339 S C -1.277 172.980 174.600 -0.571 0.000 1.098 339 S CA -0.720 57.264 58.200 -0.360 0.000 0.930 339 S CB 1.336 64.436 63.200 -0.165 0.000 1.070 339 S HN 0.715 nan 8.310 nan 0.000 0.480 340 Y N 0.972 120.975 120.300 -0.495 0.000 2.387 340 Y HA 0.669 5.219 4.550 0.000 0.000 0.330 340 Y C 0.762 176.339 175.900 -0.538 0.000 1.133 340 Y CA -0.772 56.889 58.100 -0.732 0.000 1.152 340 Y CB 1.352 38.831 38.460 -1.635 0.000 1.215 340 Y HN 0.768 nan 8.280 nan 0.000 0.466 341 R N 2.956 123.338 120.500 -0.196 0.000 2.500 341 R HA 0.285 4.625 4.340 0.000 0.000 0.299 341 R C -1.565 174.726 176.300 -0.016 0.000 1.038 341 R CA -0.681 55.375 56.100 -0.074 0.000 0.903 341 R CB 0.713 30.985 30.300 -0.047 0.000 1.177 341 R HN 0.747 nan 8.270 nan 0.000 0.455 342 N N 5.661 124.394 118.700 0.054 0.000 2.420 342 N HA 0.208 4.948 4.740 0.000 0.000 0.249 342 N C -1.968 173.582 175.510 0.066 0.000 1.033 342 N CA -2.213 50.892 53.050 0.091 0.000 0.944 342 N CB 1.691 40.279 38.487 0.169 0.000 1.113 342 N HN 0.380 nan 8.380 nan 0.000 0.502 343 P HA -0.093 nan 4.420 nan 0.000 0.221 343 P C 0.621 177.944 177.300 0.038 0.000 1.145 343 P CA 1.024 64.144 63.100 0.034 0.000 0.795 343 P CB 0.240 31.956 31.700 0.026 0.000 0.775 344 A N 0.788 123.636 122.820 0.048 0.000 1.854 344 A HA -0.149 4.171 4.320 0.000 0.000 0.214 344 A C 1.859 179.471 177.584 0.046 0.000 1.192 344 A CA 1.449 53.512 52.037 0.044 0.000 0.611 344 A CB -0.644 18.384 19.000 0.047 0.000 0.832 344 A HN 0.238 nan 8.150 nan 0.000 0.442 345 E N -1.311 118.928 120.200 0.064 0.000 2.562 345 E HA 0.415 4.765 4.350 0.000 0.000 0.214 345 E C 0.885 177.528 176.600 0.071 0.000 0.979 345 E CA 0.462 56.899 56.400 0.061 0.000 1.002 345 E CB 0.342 30.080 29.700 0.064 0.000 1.048 345 E HN 0.813 nan 8.360 nan 0.000 0.488 346 G N 2.047 110.894 108.800 0.079 0.000 2.416 346 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 346 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 346 G C -0.222 174.747 174.900 0.115 0.000 1.227 346 G CA -0.347 44.800 45.100 0.078 0.000 1.041 346 G HN 0.321 nan 8.290 nan 0.000 0.546 347 T N -2.299 112.330 114.554 0.124 0.000 2.902 347 T HA 0.512 4.862 4.350 0.000 0.000 0.283 347 T C 1.036 175.923 174.700 0.312 0.000 1.009 347 T CA 0.397 62.596 62.100 0.165 0.000 1.051 347 T CB 1.564 70.506 68.868 0.124 0.000 0.999 347 T HN 0.730 nan 8.240 nan 0.000 0.474 348 W N 0.545 121.922 121.300 0.129 0.000 2.318 348 W HA -0.104 4.556 4.660 -0.000 0.000 0.313 348 W C 2.105 178.714 176.519 0.149 0.000 1.221 348 W CA 0.900 58.318 57.345 0.121 0.000 1.266 348 W CB -1.422 28.124 29.460 0.144 0.000 1.150 348 W HN 0.918 nan 8.180 nan 0.000 0.496 349 Y N 0.489 120.965 120.300 0.293 0.000 2.092 349 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 349 Y C 2.386 178.363 175.900 0.127 0.000 1.126 349 Y CA 1.664 59.872 58.100 0.181 0.000 1.111 349 Y CB -1.035 37.509 38.460 0.140 0.000 0.987 349 Y HN -0.284 nan 8.280 nan 0.000 0.489 350 I N 0.587 121.129 120.570 -0.047 0.000 2.127 350 I HA -0.330 3.840 4.170 0.000 0.000 0.241 350 I C 2.335 178.392 176.117 -0.099 0.000 1.075 350 I CA 1.497 62.696 61.300 -0.167 0.000 1.334 350 I CB -1.581 36.410 38.000 -0.014 0.000 1.040 350 I HN 0.346 nan 8.210 nan 0.000 0.405 351 Q N 0.122 119.927 119.800 0.007 0.000 2.077 351 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 351 Q C 2.490 178.484 176.000 -0.010 0.000 0.989 351 Q CA 2.077 57.890 55.803 0.017 0.000 0.853 351 Q CB -0.866 27.913 28.738 0.069 0.000 0.907 351 Q HN 0.456 nan 8.270 nan 0.000 0.418 352 S N 0.050 115.751 115.700 0.001 0.000 2.406 352 S HA -0.088 4.382 4.470 0.000 0.000 0.228 352 S C 1.759 176.326 174.600 -0.054 0.000 1.020 352 S CA 0.683 58.877 58.200 -0.010 0.000 0.965 352 S CB -0.098 63.126 63.200 0.040 0.000 0.798 352 S HN 0.303 nan 8.310 nan 0.000 0.488 353 L N 1.593 122.722 121.223 -0.157 0.000 2.027 353 L HA 0.019 4.359 4.340 0.000 0.000 0.206 353 L C 2.379 179.195 176.870 -0.090 0.000 1.074 353 L CA 1.897 56.626 54.840 -0.184 0.000 0.745 353 L CB -1.443 40.369 42.059 -0.411 0.000 0.898 353 L HN 0.420 nan 8.230 nan 0.000 0.433 354 C N -0.302 118.947 119.300 -0.085 0.000 2.442 354 C HA -0.194 4.266 4.460 0.000 0.000 0.279 354 C C 2.742 177.718 174.990 -0.023 0.000 1.237 354 C CA 1.087 60.078 59.018 -0.045 0.000 1.722 354 C CB -1.051 26.665 27.740 -0.040 0.000 2.056 354 C HN 0.751 nan 8.230 nan 0.000 0.469 355 Q N 1.250 121.037 119.800 -0.022 0.000 2.082 355 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 355 Q C 2.162 178.159 176.000 -0.004 0.000 1.002 355 Q CA 2.882 58.678 55.803 -0.012 0.000 0.868 355 Q CB -0.219 28.511 28.738 -0.013 0.000 0.931 355 Q HN 0.677 nan 8.270 nan 0.000 0.414 356 S N 0.421 116.119 115.700 -0.002 0.000 2.356 356 S HA -0.137 4.333 4.470 0.000 0.000 0.223 356 S C 1.917 176.529 174.600 0.020 0.000 1.032 356 S CA 1.330 59.536 58.200 0.011 0.000 1.005 356 S CB -0.361 62.850 63.200 0.018 0.000 0.867 356 S HN 0.350 nan 8.310 nan 0.000 0.449 357 L N 1.322 122.558 121.223 0.022 0.000 2.013 357 L HA -0.228 4.112 4.340 0.000 0.000 0.212 357 L C 2.699 179.592 176.870 0.039 0.000 1.073 357 L CA 1.548 56.416 54.840 0.047 0.000 0.753 357 L CB -0.526 41.562 42.059 0.048 0.000 0.890 357 L HN 0.253 nan 8.230 nan 0.000 0.432 358 R N 0.020 120.531 120.500 0.018 0.000 2.088 358 R HA -0.204 4.136 4.340 0.000 0.000 0.232 358 R C 2.164 178.474 176.300 0.016 0.000 1.136 358 R CA 1.914 58.022 56.100 0.013 0.000 0.926 358 R CB -0.602 29.700 30.300 0.002 0.000 0.837 358 R HN 0.424 nan 8.270 nan 0.000 0.429 359 E N -0.164 120.044 120.200 0.013 0.000 2.265 359 E HA -0.125 4.225 4.350 0.000 0.000 0.196 359 E C 2.059 178.669 176.600 0.016 0.000 0.996 359 E CA 0.756 57.164 56.400 0.012 0.000 0.832 359 E CB 0.169 29.875 29.700 0.010 0.000 0.756 359 E HN 0.222 nan 8.360 nan 0.000 0.491 360 R N -0.323 120.190 120.500 0.022 0.000 2.142 360 R HA 0.121 4.461 4.340 0.000 0.000 0.204 360 R C 1.814 178.131 176.300 0.027 0.000 1.059 360 R CA 0.299 56.412 56.100 0.022 0.000 1.055 360 R CB -0.750 29.562 30.300 0.020 0.000 0.976 360 R HN 0.134 nan 8.270 nan 0.000 0.483 361 C N 3.004 122.333 119.300 0.049 0.000 2.448 361 C HA -0.015 4.445 4.460 0.000 0.000 0.328 361 C C 1.448 176.468 174.990 0.050 0.000 1.544 361 C CA 0.116 59.176 59.018 0.071 0.000 1.510 361 C CB -2.261 25.558 27.740 0.131 0.000 1.454 361 C HN 0.466 nan 8.230 nan 0.000 0.624 362 R N -0.231 120.277 120.500 0.013 0.000 2.011 362 R HA -0.352 3.988 4.340 0.000 0.000 0.064 362 R C 1.586 177.887 176.300 0.002 0.000 0.824 362 R CA 2.253 58.357 56.100 0.006 0.000 0.334 362 R CB -1.734 28.568 30.300 0.004 0.000 0.577 362 R HN 0.785 nan 8.270 nan 0.000 0.246 363 G N -0.334 108.466 108.800 -0.000 0.000 2.870 363 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 363 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 363 G C -0.571 174.312 174.900 -0.029 0.000 0.973 363 G CA -0.025 45.068 45.100 -0.011 0.000 0.807 363 G HN 0.302 nan 8.290 nan 0.000 0.573 364 D N 2.154 122.539 120.400 -0.026 0.000 2.586 364 D HA 0.241 4.881 4.640 0.000 0.000 0.234 364 D C 0.572 176.827 176.300 -0.076 0.000 1.132 364 D CA 0.896 54.872 54.000 -0.040 0.000 0.860 364 D CB 1.139 41.925 40.800 -0.023 0.000 1.159 364 D HN 0.533 nan 8.370 nan 0.000 0.490 365 D N 1.790 122.133 120.400 -0.095 0.000 2.443 365 D HA -0.110 4.530 4.640 0.000 0.000 0.239 365 D C 1.322 177.528 176.300 -0.156 0.000 1.136 365 D CA -0.489 53.423 54.000 -0.146 0.000 0.879 365 D CB 0.709 41.428 40.800 -0.135 0.000 1.195 365 D HN 0.126 nan 8.370 nan 0.000 0.443 366 I N 2.656 123.090 120.570 -0.226 0.000 2.315 366 I HA -0.240 3.930 4.170 0.000 0.000 0.251 366 I C 1.722 177.760 176.117 -0.132 0.000 1.125 366 I CA 0.951 62.140 61.300 -0.185 0.000 1.392 366 I CB -0.492 37.358 38.000 -0.251 0.000 1.065 366 I HN 0.576 nan 8.210 nan 0.000 0.424 367 L N 0.318 121.430 121.223 -0.185 0.000 2.017 367 L HA -0.196 4.144 4.340 0.000 0.000 0.208 367 L C 2.601 179.415 176.870 -0.094 0.000 1.073 367 L CA 1.879 56.607 54.840 -0.186 0.000 0.745 367 L CB -1.706 40.175 42.059 -0.296 0.000 0.894 367 L HN 0.202 nan 8.230 nan 0.000 0.432 368 T N -0.030 114.472 114.554 -0.086 0.000 2.607 368 T HA -0.220 4.130 4.350 0.000 0.000 0.267 368 T C 1.963 176.653 174.700 -0.015 0.000 1.049 368 T CA 1.905 63.978 62.100 -0.045 0.000 1.162 368 T CB -0.323 68.517 68.868 -0.046 0.000 0.863 368 T HN 0.136 nan 8.240 nan 0.000 0.424 369 I N 0.825 121.384 120.570 -0.017 0.000 2.163 369 I HA -0.127 4.043 4.170 0.000 0.000 0.243 369 I C 2.343 178.482 176.117 0.036 0.000 1.085 369 I CA 1.183 62.491 61.300 0.013 0.000 1.347 369 I CB -0.526 37.483 38.000 0.015 0.000 1.044 369 I HN 0.190 nan 8.210 nan 0.000 0.408 370 L N -0.286 120.956 121.223 0.032 0.000 2.131 370 L HA -0.236 4.104 4.340 0.000 0.000 0.210 370 L C 2.477 179.403 176.870 0.093 0.000 1.092 370 L CA 1.511 56.398 54.840 0.077 0.000 0.759 370 L CB -0.752 41.349 42.059 0.070 0.000 0.903 370 L HN 0.334 nan 8.230 nan 0.000 0.435 371 T N -1.086 113.504 114.554 0.060 0.000 2.737 371 T HA -0.247 4.103 4.350 0.000 0.000 0.265 371 T C 1.710 176.471 174.700 0.101 0.000 1.038 371 T CA 1.579 63.720 62.100 0.067 0.000 1.144 371 T CB -0.095 68.790 68.868 0.028 0.000 0.866 371 T HN 0.422 nan 8.240 nan 0.000 0.434 372 E N 0.773 121.031 120.200 0.097 0.000 2.118 372 E HA -0.133 4.217 4.350 0.000 0.000 0.195 372 E C 2.077 178.780 176.600 0.172 0.000 0.992 372 E CA 1.031 57.520 56.400 0.149 0.000 0.804 372 E CB -0.166 29.598 29.700 0.107 0.000 0.741 372 E HN 0.272 nan 8.360 nan 0.000 0.458 373 V N 1.683 121.677 119.914 0.134 0.000 2.490 373 V HA -0.226 3.894 4.120 0.000 0.000 0.250 373 V C 2.057 178.264 176.094 0.188 0.000 1.061 373 V CA 1.782 64.168 62.300 0.143 0.000 1.064 373 V CB -0.723 31.190 31.823 0.150 0.000 0.670 373 V HN 0.327 nan 8.190 nan 0.000 0.461 374 N N -0.642 118.173 118.700 0.192 0.000 2.120 374 N HA -0.173 4.567 4.740 0.000 0.000 0.188 374 N C 1.672 177.312 175.510 0.216 0.000 1.024 374 N CA 1.430 54.592 53.050 0.187 0.000 0.852 374 N CB -0.425 38.153 38.487 0.151 0.000 1.003 374 N HN 0.572 nan 8.380 nan 0.000 0.424 375 Y N 2.511 122.842 120.300 0.051 0.000 2.062 375 Y HA -0.170 4.380 4.550 0.000 0.000 0.272 375 Y C 2.090 177.998 175.900 0.013 0.000 1.117 375 Y CA 1.498 59.614 58.100 0.027 0.000 1.095 375 Y CB -0.775 37.694 38.460 0.016 0.000 0.985 375 Y HN 0.014 nan 8.280 nan 0.000 0.479 376 E N -0.089 120.048 120.200 -0.105 0.000 2.136 376 E HA -0.224 4.126 4.350 0.000 0.000 0.208 376 E C 2.371 178.860 176.600 -0.185 0.000 1.035 376 E CA 2.021 58.271 56.400 -0.250 0.000 0.838 376 E CB -1.164 28.465 29.700 -0.118 0.000 0.748 376 E HN 0.447 nan 8.360 nan 0.000 0.459 377 V N 1.290 121.185 119.914 -0.033 0.000 2.626 377 V HA -0.168 3.952 4.120 0.000 0.000 0.252 377 V C 2.367 178.449 176.094 -0.020 0.000 1.067 377 V CA 1.664 63.970 62.300 0.010 0.000 1.081 377 V CB -0.487 31.461 31.823 0.209 0.000 0.686 377 V HN 0.155 nan 8.190 nan 0.000 0.468 378 S N -0.175 115.531 115.700 0.009 0.000 2.423 378 S HA -0.037 4.433 4.470 0.000 0.000 0.231 378 S C 1.055 175.619 174.600 -0.060 0.000 1.014 378 S CA 0.550 58.769 58.200 0.031 0.000 0.965 378 S CB -0.289 62.976 63.200 0.109 0.000 0.785 378 S HN 0.610 nan 8.310 nan 0.000 0.495 382 M N 1.897 121.531 119.600 0.057 0.000 2.592 382 M HA -0.188 4.292 4.480 0.000 0.000 0.174 382 M C 0.203 176.547 176.300 0.074 0.000 1.069 382 M CA 0.308 55.639 55.300 0.052 0.000 0.619 382 M CB -1.062 31.562 32.600 0.039 0.000 1.146 382 M HN 0.480 nan 8.290 nan 0.000 0.822 383 G N 1.300 110.162 108.800 0.102 0.000 2.714 383 G HA2 0.841 4.801 3.960 0.000 0.000 0.292 383 G HA3 0.841 4.801 3.960 0.000 0.000 0.292 383 G C -0.715 174.292 174.900 0.178 0.000 1.308 383 G CA -0.931 44.260 45.100 0.153 0.000 0.964 383 G HN 0.359 nan 8.290 nan 0.000 0.484 384 K N -0.978 119.562 120.400 0.234 0.000 2.263 384 K HA 0.541 4.861 4.320 0.000 0.000 0.249 384 K C -1.214 175.633 176.600 0.411 0.000 1.076 384 K CA -0.775 55.679 56.287 0.279 0.000 0.884 384 K CB 2.473 35.075 32.500 0.170 0.000 1.394 384 K HN 0.582 nan 8.250 nan 0.000 0.476 385 Q N 1.310 121.363 119.800 0.421 0.000 2.263 385 Q HA 0.432 4.772 4.340 0.000 0.000 0.266 385 Q C -1.836 174.316 176.000 0.254 0.000 1.002 385 Q CA -0.573 55.459 55.803 0.383 0.000 0.790 385 Q CB 1.713 30.803 28.738 0.585 0.000 1.272 385 Q HN 0.485 nan 8.270 nan 0.000 0.435 386 M N 6.160 125.851 119.600 0.152 0.000 2.023 386 M HA 0.524 5.004 4.480 0.000 0.000 0.325 386 M C -2.602 173.730 176.300 0.054 0.000 0.963 386 M CA -1.926 53.439 55.300 0.109 0.000 0.928 386 M CB 1.539 34.190 32.600 0.085 0.000 1.429 386 M HN 0.382 nan 8.290 nan 0.000 0.404 387 P HA 0.113 nan 4.420 nan 0.000 0.271 387 P C -1.675 175.619 177.300 -0.011 0.000 1.233 387 P CA -0.134 62.932 63.100 -0.057 0.000 0.789 387 P CB 0.402 32.113 31.700 0.019 0.000 0.951 388 Q N 1.105 120.879 119.800 -0.044 0.000 2.961 388 Q HA 0.313 4.653 4.340 0.000 0.000 0.223 388 Q C -2.849 173.178 176.000 0.044 0.000 0.859 388 Q CA -1.747 54.065 55.803 0.016 0.000 0.771 388 Q CB 0.986 29.726 28.738 0.004 0.000 1.389 388 Q HN 0.204 nan 8.270 nan 0.000 0.460 389 P HA 0.271 nan 4.420 nan 0.000 0.272 389 P C -0.846 176.558 177.300 0.173 0.000 1.223 389 P CA 0.121 63.313 63.100 0.153 0.000 0.784 389 P CB 1.315 33.126 31.700 0.185 0.000 0.923 393 T N 2.288 117.039 114.554 0.328 0.000 3.058 393 T HA 0.344 4.694 4.350 0.000 0.000 0.278 393 T C 0.457 175.325 174.700 0.281 0.000 0.974 393 T CA -0.201 62.031 62.100 0.219 0.000 0.893 393 T CB -0.152 68.847 68.868 0.218 0.000 1.138 393 T HN 0.476 nan 8.240 nan 0.000 0.529 394 L N 1.389 122.834 121.223 0.370 0.000 2.517 394 L HA 0.118 4.458 4.340 0.000 0.000 0.294 394 L C 1.417 178.402 176.870 0.191 0.000 1.264 394 L CA 0.657 55.622 54.840 0.209 0.000 0.839 394 L CB 0.307 42.428 42.059 0.104 0.000 1.098 394 L HN 0.100 nan 8.230 nan 0.000 0.525 395 R N 0.422 120.982 120.500 0.101 0.000 2.509 395 R HA 0.283 4.624 4.340 0.000 0.000 0.297 395 R C -0.377 175.950 176.300 0.044 0.000 0.951 395 R CA -0.102 56.046 56.100 0.081 0.000 1.103 395 R CB 0.773 31.110 30.300 0.062 0.000 1.283 395 R HN 0.529 nan 8.270 nan 0.000 0.534 396 K N 0.383 120.794 120.400 0.019 0.000 2.512 396 K HA 0.341 4.661 4.320 0.000 0.000 0.263 396 K C -0.922 175.649 176.600 -0.048 0.000 0.966 396 K CA -0.887 55.393 56.287 -0.011 0.000 0.851 396 K CB 2.592 35.082 32.500 -0.017 0.000 1.395 396 K HN -0.199 nan 8.250 nan 0.000 0.440 397 K N 1.332 121.694 120.400 -0.063 0.000 2.414 397 K HA 0.081 4.401 4.320 0.000 0.000 0.272 397 K C -0.622 175.897 176.600 -0.136 0.000 0.993 397 K CA -0.087 56.137 56.287 -0.105 0.000 0.964 397 K CB 0.373 32.818 32.500 -0.091 0.000 0.925 397 K HN 0.280 nan 8.250 nan 0.000 0.487 398 L N 4.868 125.970 121.223 -0.202 0.000 2.324 398 L HA 0.315 4.655 4.340 0.000 0.000 0.274 398 L C -0.997 175.614 176.870 -0.431 0.000 1.012 398 L CA -0.419 54.248 54.840 -0.288 0.000 0.859 398 L CB 1.337 43.213 42.059 -0.305 0.000 1.224 398 L HN 0.327 nan 8.230 nan 0.000 0.429 399 V N 5.193 124.888 119.914 -0.365 0.000 2.919 399 V HA 0.619 4.739 4.120 0.000 0.000 0.316 399 V C -1.164 174.734 176.094 -0.327 0.000 1.077 399 V CA -0.460 61.627 62.300 -0.356 0.000 0.977 399 V CB 2.086 33.818 31.823 -0.152 0.000 1.039 399 V HN 0.539 nan 8.190 nan 0.000 0.441 400 F N 4.770 124.710 119.950 -0.018 0.000 2.451 400 F HA 0.600 5.127 4.527 0.000 0.000 0.367 400 F C -1.655 174.137 175.800 -0.013 0.000 1.100 400 F CA -2.733 55.258 58.000 -0.015 0.000 1.171 400 F CB -0.021 38.970 39.000 -0.015 0.000 1.405 400 F HN 0.441 nan 8.300 nan 0.000 0.482 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.151 63.100 0.084 0.000 0.800 401 P CB 0.000 31.733 31.700 0.055 0.000 0.726