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 2fd4_1_A DATA FIRST_RESID 435 DATA SEQUENCE LAALDPIASQ FSQLRTISKA XXXXXXLGFK DAAXXXXDDV THCLFGGELS DATA SEQUENCE LSNPDQQVIG LAGNPTDTSQ PYSXXXXXDL AFMDMKKLAQ FLAGKPEHPM DATA SEQUENCE TRETLNAENI AKYAFRIVP 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 435 L HA 0.000 nan 4.340 nan 0.000 0.249 435 L C 0.000 176.866 176.870 -0.007 0.000 1.165 435 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 435 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 436 A N 1.823 124.639 122.820 -0.007 0.000 2.455 436 A HA 0.917 5.237 4.320 0.001 0.000 0.300 436 A C -0.634 176.945 177.584 -0.009 0.000 1.040 436 A CA -0.084 51.947 52.037 -0.009 0.000 0.697 436 A CB 1.882 20.877 19.000 -0.009 0.000 1.265 436 A HN 0.842 nan 8.150 nan 0.000 0.407 437 A N 1.018 123.831 122.820 -0.012 0.000 2.401 437 A HA 0.554 4.874 4.320 0.001 0.000 0.259 437 A C -0.332 177.245 177.584 -0.011 0.000 1.103 437 A CA -0.205 51.825 52.037 -0.012 0.000 0.789 437 A CB 0.114 19.104 19.000 -0.016 0.000 1.035 437 A HN 1.571 nan 8.150 nan 0.000 0.491 438 L N 2.944 124.162 121.223 -0.008 0.000 2.259 438 L HA 0.253 4.594 4.340 0.001 0.000 0.288 438 L C 0.025 176.890 176.870 -0.007 0.000 1.051 438 L CA -0.216 54.621 54.840 -0.005 0.000 0.824 438 L CB 0.735 42.794 42.059 -0.000 0.000 1.206 438 L HN 0.741 nan 8.230 nan 0.000 0.429 439 D N 6.805 127.198 120.400 -0.010 0.000 2.390 439 D HA 0.103 4.743 4.640 0.001 0.000 0.249 439 D C -1.775 174.523 176.300 -0.004 0.000 1.144 439 D CA -1.285 52.707 54.000 -0.013 0.000 0.880 439 D CB 1.990 42.776 40.800 -0.022 0.000 1.182 439 D HN 0.391 nan 8.370 nan 0.000 0.451 440 P HA -0.041 nan 4.420 nan 0.000 0.222 440 P C 1.325 178.631 177.300 0.010 0.000 1.147 440 P CA 0.856 63.958 63.100 0.003 0.000 0.790 440 P CB 0.451 32.150 31.700 -0.002 0.000 0.780 441 I N -0.853 119.722 120.570 0.008 0.000 2.681 441 I HA 0.017 4.188 4.170 0.001 0.000 0.247 441 I C 2.358 178.493 176.117 0.030 0.000 1.091 441 I CA 0.821 62.132 61.300 0.017 0.000 1.442 441 I CB -0.801 37.204 38.000 0.009 0.000 1.219 441 I HN -0.187 nan 8.210 nan 0.000 0.451 442 A N 0.913 123.740 122.820 0.013 0.000 2.019 442 A HA -0.186 4.134 4.320 0.001 0.000 0.219 442 A C 2.377 179.995 177.584 0.056 0.000 1.164 442 A CA 1.865 53.910 52.037 0.014 0.000 0.644 442 A CB -0.788 18.189 19.000 -0.038 0.000 0.805 442 A HN 0.530 nan 8.150 nan 0.000 0.449 443 S N -0.531 115.196 115.700 0.044 0.000 2.500 443 S HA -0.176 4.294 4.470 0.001 0.000 0.239 443 S C 1.535 176.182 174.600 0.078 0.000 0.989 443 S CA 1.232 59.466 58.200 0.057 0.000 0.951 443 S CB -0.434 62.785 63.200 0.032 0.000 0.759 443 S HN 0.706 nan 8.310 nan 0.000 0.523 444 Q N -0.606 119.245 119.800 0.084 0.000 2.451 444 Q HA 0.166 4.506 4.340 0.001 0.000 0.206 444 Q C 1.288 177.354 176.000 0.110 0.000 0.947 444 Q CA 0.163 56.010 55.803 0.074 0.000 0.937 444 Q CB -0.264 28.503 28.738 0.049 0.000 1.025 444 Q HN 0.651 nan 8.270 nan 0.000 0.511 445 F N 1.400 121.346 119.950 -0.007 0.000 2.063 445 F HA -0.305 4.222 4.527 0.000 0.000 0.298 445 F C 2.008 177.805 175.800 -0.005 0.000 1.109 445 F CA 1.820 59.817 58.000 -0.004 0.000 1.212 445 F CB -0.271 38.730 39.000 0.001 0.000 0.973 445 F HN -0.090 nan 8.300 nan 0.000 0.480 446 S N -0.573 115.107 115.700 -0.034 0.000 2.507 446 S HA -0.159 4.312 4.470 0.001 0.000 0.235 446 S C 1.562 176.085 174.600 -0.128 0.000 0.988 446 S CA 1.033 59.145 58.200 -0.146 0.000 0.944 446 S CB -0.335 62.855 63.200 -0.017 0.000 0.762 446 S HN 0.581 nan 8.310 nan 0.000 0.526 447 Q N 0.173 119.921 119.800 -0.087 0.000 2.319 447 Q HA 0.280 4.620 4.340 0.001 0.000 0.202 447 Q C -0.064 175.881 176.000 -0.092 0.000 0.896 447 Q CA -0.049 55.712 55.803 -0.070 0.000 0.942 447 Q CB 0.151 28.869 28.738 -0.034 0.000 1.083 447 Q HN 0.447 nan 8.270 nan 0.000 0.510 448 L N 1.566 122.707 121.223 -0.136 0.000 2.452 448 L HA 0.145 4.486 4.340 0.001 0.000 0.267 448 L C 0.585 177.379 176.870 -0.126 0.000 1.188 448 L CA -0.273 54.478 54.840 -0.149 0.000 0.821 448 L CB 0.374 42.330 42.059 -0.170 0.000 1.102 448 L HN 0.106 nan 8.230 nan 0.000 0.470 449 R N 0.445 120.868 120.500 -0.127 0.000 2.756 449 R HA 0.110 4.450 4.340 0.001 0.000 0.264 449 R C 0.040 176.391 176.300 0.086 0.000 1.026 449 R CA 0.226 56.325 56.100 -0.002 0.000 1.121 449 R CB 0.279 30.616 30.300 0.061 0.000 0.999 449 R HN 0.708 nan 8.270 nan 0.000 0.449 450 T N -0.921 113.710 114.554 0.129 0.000 2.932 450 T HA 0.700 5.050 4.350 0.001 0.000 0.289 450 T C -0.059 174.718 174.700 0.129 0.000 1.039 450 T CA -0.885 61.273 62.100 0.096 0.000 1.024 450 T CB 1.200 70.070 68.868 0.003 0.000 1.090 450 T HN 0.383 nan 8.240 nan 0.000 0.496 451 I N 1.696 122.305 120.570 0.064 0.000 2.534 451 I HA 0.325 4.495 4.170 0.001 0.000 0.288 451 I C 0.042 176.145 176.117 -0.024 0.000 1.077 451 I CA -0.908 60.395 61.300 0.004 0.000 1.051 451 I CB 2.501 40.458 38.000 -0.072 0.000 1.234 451 I HN 0.691 nan 8.210 nan 0.000 0.425 452 S N 4.182 119.871 115.700 -0.018 0.000 2.585 452 S HA 0.076 4.546 4.470 0.001 0.000 0.273 452 S C 1.166 175.744 174.600 -0.037 0.000 1.339 452 S CA -0.547 57.640 58.200 -0.021 0.000 1.028 452 S CB 1.244 64.442 63.200 -0.004 0.000 0.906 452 S HN 0.668 nan 8.310 nan 0.000 0.528 453 K N 1.218 121.596 120.400 -0.035 0.000 2.160 453 K HA -0.135 4.185 4.320 0.001 0.000 0.206 453 K C 0.870 177.484 176.600 0.022 0.000 1.047 453 K CA 1.269 57.547 56.287 -0.016 0.000 0.930 453 K CB -0.184 32.335 32.500 0.032 0.000 0.720 453 K HN 0.724 nan 8.250 nan 0.000 0.450 462 G N 1.119 110.142 108.800 0.371 0.000 3.575 462 G HA2 0.141 4.101 3.960 0.001 0.000 0.273 462 G HA3 0.141 4.101 3.960 0.001 0.000 0.273 462 G C -0.158 174.820 174.900 0.130 0.000 1.053 462 G CA -0.130 45.101 45.100 0.219 0.000 0.803 462 G HN 0.361 nan 8.290 nan 0.000 0.528 463 F N 2.044 121.911 119.950 -0.138 0.000 2.590 463 F HA 0.332 4.860 4.527 0.001 0.000 0.389 463 F C 0.414 176.076 175.800 -0.230 0.000 1.049 463 F CA 0.065 57.770 58.000 -0.491 0.000 1.199 463 F CB 0.589 39.064 39.000 -0.875 0.000 1.058 463 F HN -0.129 nan 8.300 nan 0.000 0.556 464 K N 5.668 125.624 120.400 -0.740 0.000 2.572 464 K HA 0.120 4.441 4.320 0.001 0.000 0.244 464 K C -0.729 175.343 176.600 -0.879 0.000 0.965 464 K CA -0.801 55.142 56.287 -0.573 0.000 0.943 464 K CB 0.807 33.142 32.500 -0.275 0.000 1.154 464 K HN 0.549 nan 8.250 nan 0.000 0.447 465 D N 1.929 121.772 120.400 -0.929 0.000 2.472 465 D HA -0.022 4.619 4.640 0.001 0.000 0.237 465 D C 0.985 177.095 176.300 -0.317 0.000 1.141 465 D CA 0.270 53.888 54.000 -0.637 0.000 0.875 465 D CB 1.335 42.034 40.800 -0.168 0.000 1.192 465 D HN 0.610 nan 8.370 nan 0.000 0.450 466 A N 4.311 127.002 122.820 -0.216 0.000 1.841 466 A HA 0.003 4.324 4.320 0.001 0.000 0.216 466 A C 1.272 178.804 177.584 -0.086 0.000 1.199 466 A CA 1.909 53.869 52.037 -0.128 0.000 0.621 466 A CB -0.904 18.039 19.000 -0.095 0.000 0.835 466 A HN 0.701 nan 8.150 nan 0.000 0.445 473 D N -0.559 119.826 120.400 -0.025 0.000 2.876 473 D HA -0.151 4.489 4.640 0.001 0.000 0.196 473 D C -0.169 176.101 176.300 -0.051 0.000 1.014 473 D CA 0.557 54.535 54.000 -0.038 0.000 1.012 473 D CB -0.425 40.350 40.800 -0.042 0.000 1.080 473 D HN 0.280 nan 8.370 nan 0.000 0.438 474 V N 1.352 121.249 119.914 -0.028 0.000 2.686 474 V HA 0.193 4.313 4.120 0.001 0.000 0.295 474 V C 1.134 177.234 176.094 0.009 0.000 1.055 474 V CA 0.211 62.477 62.300 -0.056 0.000 1.050 474 V CB 1.596 33.401 31.823 -0.030 0.000 0.984 474 V HN 0.075 nan 8.190 nan 0.000 0.482 475 T N 4.902 119.382 114.554 -0.124 0.000 2.888 475 T HA 0.171 4.521 4.350 0.001 0.000 0.301 475 T C -0.068 174.707 174.700 0.126 0.000 1.001 475 T CA 0.163 62.247 62.100 -0.026 0.000 1.147 475 T CB -0.244 68.512 68.868 -0.186 0.000 0.931 475 T HN 0.631 nan 8.240 nan 0.000 0.541 476 H N 0.128 119.197 119.070 -0.001 0.000 2.479 476 H HA 0.308 4.864 4.556 0.000 0.000 0.335 476 H C 0.388 175.753 175.328 0.062 0.000 1.142 476 H CA -1.037 55.022 56.048 0.019 0.000 1.234 476 H CB 1.225 30.989 29.762 0.004 0.000 1.503 476 H HN 0.704 nan 8.280 nan 0.000 0.510 477 C N 3.320 122.701 119.300 0.134 0.000 2.689 477 C HA -0.046 4.414 4.460 0.001 0.000 0.409 477 C C 2.160 177.185 174.990 0.059 0.000 1.293 477 C CA -0.400 58.697 59.018 0.132 0.000 2.136 477 C CB -0.716 27.108 27.740 0.140 0.000 2.719 477 C HN 0.842 nan 8.230 nan 0.000 0.644 478 L N 3.340 124.524 121.223 -0.065 0.000 2.189 478 L HA 0.012 4.352 4.340 0.001 0.000 0.214 478 L C 1.366 177.949 176.870 -0.479 0.000 1.097 478 L CA 2.128 56.770 54.840 -0.330 0.000 0.764 478 L CB -0.582 41.145 42.059 -0.554 0.000 0.900 478 L HN 0.826 nan 8.230 nan 0.000 0.436 479 F N -0.256 119.678 119.950 -0.026 0.000 2.664 479 F HA 0.538 5.065 4.527 0.000 0.000 0.303 479 F C 1.154 176.956 175.800 0.003 0.000 1.092 479 F CA 0.210 58.190 58.000 -0.033 0.000 1.305 479 F CB -0.136 38.836 39.000 -0.046 0.000 1.054 479 F HN 0.059 nan 8.300 nan 0.000 0.565 480 G N -0.480 108.399 108.800 0.132 0.000 2.697 480 G HA2 0.458 4.419 3.960 0.001 0.000 0.684 480 G HA3 0.458 4.419 3.960 0.001 0.000 0.684 480 G C -0.335 174.597 174.900 0.054 0.000 1.274 480 G CA -0.518 44.650 45.100 0.114 0.000 0.806 480 G HN 0.937 nan 8.290 nan 0.000 0.644 481 G N 0.337 109.128 108.800 -0.015 0.000 2.690 481 G HA2 0.311 4.271 3.960 0.001 0.000 0.686 481 G HA3 0.311 4.271 3.960 0.001 0.000 0.686 481 G C -0.198 174.388 174.900 -0.523 0.000 1.277 481 G CA 0.161 45.110 45.100 -0.252 0.000 0.799 481 G HN 1.223 nan 8.290 nan 0.000 0.613 482 E N -0.380 119.450 120.200 -0.615 0.000 2.383 482 E HA 0.416 4.767 4.350 0.001 0.000 0.264 482 E C 0.530 177.018 176.600 -0.186 0.000 1.050 482 E CA -0.130 55.985 56.400 -0.475 0.000 0.896 482 E CB 0.855 30.372 29.700 -0.306 0.000 0.982 482 E HN 0.445 nan 8.360 nan 0.000 0.424 483 L N 1.613 122.775 121.223 -0.102 0.000 2.322 483 L HA 0.434 4.775 4.340 0.001 0.000 0.279 483 L C 0.066 176.947 176.870 0.018 0.000 1.036 483 L CA -0.392 54.463 54.840 0.025 0.000 0.807 483 L CB 1.638 43.813 42.059 0.194 0.000 1.226 483 L HN 0.387 nan 8.230 nan 0.000 0.433 484 S N 1.248 117.007 115.700 0.097 0.000 2.543 484 S HA 0.412 4.882 4.470 0.001 0.000 0.271 484 S C 0.482 175.168 174.600 0.143 0.000 1.148 484 S CA -0.666 57.601 58.200 0.113 0.000 0.914 484 S CB 1.315 64.531 63.200 0.026 0.000 1.096 484 S HN 0.600 nan 8.310 nan 0.000 0.471 485 L N 2.793 124.123 121.223 0.178 0.000 2.456 485 L HA 0.035 4.375 4.340 0.001 0.000 0.224 485 L C 1.577 178.495 176.870 0.080 0.000 1.148 485 L CA 0.758 55.670 54.840 0.121 0.000 0.825 485 L CB -0.255 41.872 42.059 0.113 0.000 0.937 485 L HN 0.528 nan 8.230 nan 0.000 0.450 486 S N -1.261 114.476 115.700 0.063 0.000 2.540 486 S HA 0.061 4.532 4.470 0.001 0.000 0.218 486 S C 0.761 175.377 174.600 0.026 0.000 0.977 486 S CA -0.308 57.916 58.200 0.039 0.000 0.918 486 S CB -0.127 63.090 63.200 0.028 0.000 0.806 486 S HN 0.315 nan 8.310 nan 0.000 0.496 487 N N 3.448 122.164 118.700 0.026 0.000 2.416 487 N HA 0.104 4.845 4.740 0.001 0.000 0.265 487 N C -1.863 173.650 175.510 0.005 0.000 1.195 487 N CA -1.479 51.576 53.050 0.010 0.000 0.943 487 N CB 1.285 39.775 38.487 0.006 0.000 1.115 487 N HN 0.055 nan 8.380 nan 0.000 0.481 488 P HA -0.058 nan 4.420 nan 0.000 0.225 488 P C 0.175 177.465 177.300 -0.017 0.000 1.148 488 P CA 1.037 64.136 63.100 -0.002 0.000 0.779 488 P CB 0.529 32.229 31.700 -0.001 0.000 0.780 489 D N -1.018 119.367 120.400 -0.024 0.000 2.349 489 D HA 0.078 4.718 4.640 0.001 0.000 0.214 489 D C 0.552 176.815 176.300 -0.061 0.000 1.063 489 D CA 0.283 54.259 54.000 -0.040 0.000 0.847 489 D CB 0.575 41.356 40.800 -0.032 0.000 0.933 489 D HN 0.348 nan 8.370 nan 0.000 0.513 490 Q N 0.388 120.153 119.800 -0.058 0.000 2.266 490 Q HA 0.409 4.749 4.340 0.001 0.000 0.261 490 Q C -0.502 175.401 176.000 -0.162 0.000 0.985 490 Q CA -0.421 55.334 55.803 -0.080 0.000 0.873 490 Q CB 1.982 30.706 28.738 -0.023 0.000 1.306 490 Q HN -0.083 nan 8.270 nan 0.000 0.447 491 Q N 1.353 120.976 119.800 -0.294 0.000 2.508 491 Q HA 0.303 4.643 4.340 0.001 0.000 0.247 491 Q C -1.177 174.648 176.000 -0.291 0.000 1.047 491 Q CA -0.368 55.022 55.803 -0.688 0.000 0.783 491 Q CB 1.536 29.472 28.738 -1.337 0.000 1.172 491 Q HN 0.339 nan 8.270 nan 0.000 0.515 492 V N 5.070 125.002 119.914 0.029 0.000 2.470 492 V HA 0.246 4.366 4.120 0.001 0.000 0.276 492 V C 0.288 176.536 176.094 0.256 0.000 1.040 492 V CA 0.070 62.452 62.300 0.136 0.000 1.008 492 V CB -0.262 31.609 31.823 0.080 0.000 0.990 492 V HN 0.585 nan 8.190 nan 0.000 0.477 493 I N 1.973 122.691 120.570 0.245 0.000 3.042 493 I HA 0.976 5.146 4.170 0.001 0.000 0.310 493 I C 0.247 176.538 176.117 0.289 0.000 1.117 493 I CA -0.939 60.524 61.300 0.271 0.000 1.003 493 I CB 2.413 40.572 38.000 0.266 0.000 1.228 493 I HN 0.556 nan 8.210 nan 0.000 0.443 494 G N 3.159 112.104 108.800 0.241 0.000 2.343 494 G HA2 0.597 4.557 3.960 0.001 0.000 0.319 494 G HA3 0.597 4.557 3.960 0.001 0.000 0.319 494 G C -1.462 173.518 174.900 0.134 0.000 1.126 494 G CA -0.509 44.607 45.100 0.026 0.000 0.889 494 G HN 0.538 nan 8.290 nan 0.000 0.457 495 L N 2.803 124.059 121.223 0.055 0.000 2.287 495 L HA 0.739 5.079 4.340 0.001 0.000 0.287 495 L C 0.687 177.689 176.870 0.219 0.000 1.022 495 L CA -0.437 54.494 54.840 0.152 0.000 0.814 495 L CB 1.144 43.217 42.059 0.023 0.000 1.217 495 L HN 0.664 nan 8.230 nan 0.000 0.420 496 A N 3.289 126.352 122.820 0.405 0.000 2.332 496 A HA 0.523 4.843 4.320 0.001 0.000 0.258 496 A C 1.141 179.026 177.584 0.502 0.000 1.087 496 A CA 0.194 52.478 52.037 0.412 0.000 0.802 496 A CB 0.476 19.755 19.000 0.464 0.000 1.042 496 A HN 0.964 nan 8.150 nan 0.000 0.489 497 G N 0.415 109.394 108.800 0.299 0.000 2.623 497 G HA2 0.076 4.037 3.960 0.001 0.000 0.214 497 G HA3 0.076 4.037 3.960 0.001 0.000 0.214 497 G C 0.364 175.370 174.900 0.177 0.000 1.138 497 G CA 0.060 45.261 45.100 0.168 0.000 0.794 497 G HN 0.665 nan 8.290 nan 0.000 0.535 498 N N 0.575 119.361 118.700 0.142 0.000 2.238 498 N HA 0.358 5.099 4.740 0.001 0.000 0.302 498 N C -3.105 172.259 175.510 -0.245 0.000 1.072 498 N CA -1.041 52.008 53.050 -0.000 0.000 0.792 498 N CB 2.880 41.355 38.487 -0.020 0.000 1.425 498 N HN -0.064 nan 8.380 nan 0.000 0.478 499 P HA 0.198 nan 4.420 nan 0.000 0.278 499 P C -0.533 176.605 177.300 -0.271 0.000 1.238 499 P CA -0.060 62.611 63.100 -0.716 0.000 0.794 499 P CB 1.266 32.474 31.700 -0.821 0.000 0.955 500 T N 0.146 114.597 114.554 -0.173 0.000 2.903 500 T HA 0.275 4.626 4.350 0.001 0.000 0.299 500 T C -0.964 173.699 174.700 -0.061 0.000 1.093 500 T CA -0.739 61.314 62.100 -0.079 0.000 1.002 500 T CB 0.855 69.711 68.868 -0.020 0.000 1.127 500 T HN 0.542 nan 8.240 nan 0.000 0.488 501 D N 2.468 122.843 120.400 -0.041 0.000 2.548 501 D HA -0.039 4.601 4.640 0.001 0.000 0.231 501 D C 0.255 176.539 176.300 -0.025 0.000 1.142 501 D CA 0.088 54.069 54.000 -0.032 0.000 0.866 501 D CB 0.341 41.130 40.800 -0.020 0.000 1.190 501 D HN 0.612 nan 8.370 nan 0.000 0.469 502 T N 0.381 114.915 114.554 -0.034 0.000 2.833 502 T HA 0.200 4.551 4.350 0.001 0.000 0.254 502 T C 0.443 175.134 174.700 -0.015 0.000 0.972 502 T CA -0.095 61.981 62.100 -0.039 0.000 1.246 502 T CB -0.663 68.181 68.868 -0.039 0.000 0.949 502 T HN 0.590 nan 8.240 nan 0.000 0.567 503 S N 1.998 117.700 115.700 0.003 0.000 4.195 503 S HA -0.119 4.352 4.470 0.001 0.000 0.407 503 S C -0.002 174.617 174.600 0.031 0.000 0.916 503 S CA -0.403 57.815 58.200 0.029 0.000 1.111 503 S CB -0.776 62.435 63.200 0.019 0.000 0.789 503 S HN 0.821 nan 8.310 nan 0.000 0.541 504 Q N 1.172 120.997 119.800 0.041 0.000 2.267 504 Q HA 0.386 4.726 4.340 0.001 0.000 0.255 504 Q C -2.168 173.895 176.000 0.105 0.000 0.923 504 Q CA -1.645 54.186 55.803 0.047 0.000 0.925 504 Q CB 0.708 29.461 28.738 0.025 0.000 1.195 504 Q HN 0.329 nan 8.270 nan 0.000 0.417 505 P HA -0.072 nan 4.420 nan 0.000 0.271 505 P C -0.544 176.827 177.300 0.119 0.000 1.233 505 P CA -0.251 62.940 63.100 0.152 0.000 0.789 505 P CB 0.213 31.970 31.700 0.095 0.000 0.951 506 Y N 1.588 121.868 120.300 -0.033 0.000 2.904 506 Y HA 0.168 4.718 4.550 0.000 0.000 0.336 506 Y C 0.643 176.442 175.900 -0.169 0.000 1.263 506 Y CA 1.217 59.118 58.100 -0.332 0.000 1.547 506 Y CB 0.120 38.126 38.460 -0.757 0.000 1.272 506 Y HN 0.503 nan 8.280 nan 0.000 0.596 514 L N 1.828 123.008 121.223 -0.072 0.000 2.322 514 L HA 0.882 5.222 4.340 0.001 0.000 0.279 514 L C 0.175 176.830 176.870 -0.359 0.000 1.036 514 L CA -1.009 53.681 54.840 -0.249 0.000 0.807 514 L CB 1.803 43.513 42.059 -0.582 0.000 1.226 514 L HN 0.450 nan 8.230 nan 0.000 0.433 515 A N 2.750 125.417 122.820 -0.255 0.000 2.260 515 A HA 0.692 5.013 4.320 0.001 0.000 0.314 515 A C -0.860 176.571 177.584 -0.255 0.000 1.257 515 A CA -0.365 51.542 52.037 -0.216 0.000 0.871 515 A CB 0.127 19.081 19.000 -0.077 0.000 1.166 515 A HN 0.441 nan 8.150 nan 0.000 0.522 516 F N 2.682 122.672 119.950 0.068 0.000 2.412 516 F HA 0.629 5.157 4.527 0.001 0.000 0.348 516 F C 0.788 176.643 175.800 0.092 0.000 1.102 516 F CA 0.055 58.114 58.000 0.099 0.000 1.196 516 F CB 1.113 40.233 39.000 0.200 0.000 1.144 516 F HN 0.686 nan 8.300 nan 0.000 0.541 517 M N 0.483 120.264 119.600 0.303 0.000 2.732 517 M HA 0.432 4.912 4.480 0.001 0.000 0.272 517 M C -1.961 174.457 176.300 0.197 0.000 1.203 517 M CA -1.040 54.397 55.300 0.228 0.000 0.841 517 M CB 1.972 34.695 32.600 0.206 0.000 1.685 517 M HN 0.321 nan 8.290 nan 0.000 0.492 518 D N 1.875 122.377 120.400 0.170 0.000 2.325 518 D HA 0.254 4.894 4.640 0.001 0.000 0.251 518 D C 0.646 176.964 176.300 0.030 0.000 1.196 518 D CA -0.031 54.010 54.000 0.069 0.000 0.866 518 D CB 1.260 42.085 40.800 0.042 0.000 1.101 518 D HN 0.789 nan 8.370 nan 0.000 0.476 519 M N 3.727 123.308 119.600 -0.032 0.000 2.358 519 M HA -0.166 4.315 4.480 0.001 0.000 0.264 519 M C 1.370 177.617 176.300 -0.088 0.000 1.064 519 M CA 1.105 56.382 55.300 -0.039 0.000 1.093 519 M CB 0.249 32.820 32.600 -0.049 0.000 1.401 519 M HN 0.180 nan 8.290 nan 0.000 0.440 520 K N 0.534 120.857 120.400 -0.129 0.000 2.057 520 K HA -0.098 4.222 4.320 0.001 0.000 0.206 520 K C 1.833 178.352 176.600 -0.134 0.000 1.050 520 K CA 1.124 57.337 56.287 -0.124 0.000 0.935 520 K CB -0.349 32.077 32.500 -0.123 0.000 0.715 520 K HN 0.321 nan 8.250 nan 0.000 0.439 521 K N 0.864 121.168 120.400 -0.160 0.000 2.103 521 K HA -0.063 4.258 4.320 0.001 0.000 0.204 521 K C 2.150 178.421 176.600 -0.548 0.000 1.052 521 K CA 0.433 56.527 56.287 -0.321 0.000 0.945 521 K CB -0.607 31.716 32.500 -0.294 0.000 0.722 521 K HN 0.047 nan 8.250 nan 0.000 0.443 522 L N 1.450 122.476 121.223 -0.328 0.000 2.012 522 L HA -0.117 4.224 4.340 0.001 0.000 0.210 522 L C 2.204 179.036 176.870 -0.062 0.000 1.073 522 L CA 2.051 56.794 54.840 -0.162 0.000 0.748 522 L CB -0.910 41.189 42.059 0.065 0.000 0.891 522 L HN 0.159 nan 8.230 nan 0.000 0.431 523 A N -1.086 121.695 122.820 -0.065 0.000 1.908 523 A HA -0.314 4.007 4.320 0.001 0.000 0.218 523 A C 2.335 179.884 177.584 -0.060 0.000 1.181 523 A CA 1.959 53.970 52.037 -0.043 0.000 0.627 523 A CB -0.786 18.187 19.000 -0.046 0.000 0.818 523 A HN 0.689 nan 8.150 nan 0.000 0.445 524 Q N -1.661 118.081 119.800 -0.096 0.000 2.084 524 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 524 Q C 1.895 177.846 176.000 -0.081 0.000 0.978 524 Q CA 1.930 57.676 55.803 -0.095 0.000 0.844 524 Q CB -0.293 28.376 28.738 -0.115 0.000 0.898 524 Q HN 0.673 nan 8.270 nan 0.000 0.426 525 F N 0.813 120.604 119.950 -0.264 0.000 2.095 525 F HA -0.192 4.336 4.527 0.000 0.000 0.298 525 F C 1.699 177.445 175.800 -0.090 0.000 1.104 525 F CA 1.441 59.325 58.000 -0.193 0.000 1.232 525 F CB -0.143 38.684 39.000 -0.290 0.000 0.987 525 F HN 0.061 nan 8.300 nan 0.000 0.475 526 L N -0.173 121.024 121.223 -0.043 0.000 2.291 526 L HA -0.098 4.242 4.340 0.001 0.000 0.214 526 L C 2.672 179.454 176.870 -0.148 0.000 1.120 526 L CA 0.765 55.540 54.840 -0.108 0.000 0.799 526 L CB -1.029 41.045 42.059 0.024 0.000 0.925 526 L HN 0.279 nan 8.230 nan 0.000 0.446 527 A N 0.203 122.949 122.820 -0.124 0.000 1.969 527 A HA -0.071 4.249 4.320 0.001 0.000 0.218 527 A C 2.312 179.817 177.584 -0.131 0.000 1.169 527 A CA 1.643 53.618 52.037 -0.103 0.000 0.635 527 A CB -0.754 18.199 19.000 -0.079 0.000 0.810 527 A HN 0.426 nan 8.150 nan 0.000 0.445 528 G N -1.751 106.932 108.800 -0.195 0.000 2.662 528 G HA2 0.205 4.166 3.960 0.001 0.000 0.212 528 G HA3 0.205 4.166 3.960 0.001 0.000 0.212 528 G C 0.635 175.382 174.900 -0.255 0.000 1.141 528 G CA 0.476 45.454 45.100 -0.203 0.000 0.797 528 G HN 0.390 nan 8.290 nan 0.000 0.531 529 K N 0.733 120.904 120.400 -0.382 0.000 2.761 529 K HA 0.262 4.583 4.320 0.001 0.000 0.257 529 K C -2.932 173.490 176.600 -0.296 0.000 1.053 529 K CA -1.531 54.536 56.287 -0.368 0.000 1.035 529 K CB 2.670 34.818 32.500 -0.587 0.000 1.267 529 K HN -0.115 nan 8.250 nan 0.000 0.505 530 P HA 0.040 nan 4.420 nan 0.000 0.231 530 P C -1.380 175.914 177.300 -0.009 0.000 1.811 530 P CA 0.174 63.234 63.100 -0.067 0.000 1.051 530 P CB -0.236 31.436 31.700 -0.046 0.000 1.951 531 E N 0.396 120.621 120.200 0.042 0.000 2.343 531 E HA 0.200 4.551 4.350 0.001 0.000 0.278 531 E C -1.303 175.444 176.600 0.245 0.000 0.910 531 E CA -1.049 55.422 56.400 0.118 0.000 0.757 531 E CB 0.876 30.638 29.700 0.104 0.000 1.218 531 E HN 0.202 nan 8.360 nan 0.000 0.435 532 H N 4.010 123.109 119.070 0.049 0.000 3.034 532 H HA 0.047 4.603 4.556 -0.000 0.000 0.324 532 H C -1.373 174.014 175.328 0.099 0.000 1.015 532 H CA -0.971 55.086 56.048 0.016 0.000 1.429 532 H CB 1.137 30.835 29.762 -0.107 0.000 1.429 532 H HN 0.394 nan 8.280 nan 0.000 0.585 533 P HA -0.168 nan 4.420 nan 0.000 0.222 533 P C 0.673 178.010 177.300 0.062 0.000 1.147 533 P CA 1.431 64.508 63.100 -0.039 0.000 0.790 533 P CB 0.321 31.774 31.700 -0.411 0.000 0.780 534 M N -1.285 118.510 119.600 0.323 0.000 2.730 534 M HA 0.034 4.514 4.480 0.001 0.000 0.258 534 M C 2.000 178.343 176.300 0.072 0.000 1.279 534 M CA 1.619 57.018 55.300 0.165 0.000 1.183 534 M CB -0.386 32.289 32.600 0.125 0.000 1.291 534 M HN -0.090 nan 8.290 nan 0.000 0.518 535 T N -2.557 111.975 114.554 -0.037 0.000 3.037 535 T HA 0.211 4.561 4.350 0.001 0.000 0.251 535 T C 0.988 175.679 174.700 -0.014 0.000 1.079 535 T CA -0.066 61.956 62.100 -0.131 0.000 1.067 535 T CB -0.002 68.667 68.868 -0.330 0.000 0.948 535 T HN 0.359 nan 8.240 nan 0.000 0.496 536 R N 0.744 121.292 120.500 0.080 0.000 3.953 536 R HA -0.104 4.237 4.340 0.001 0.000 0.340 536 R C -0.851 175.494 176.300 0.076 0.000 1.195 536 R CA 0.871 57.035 56.100 0.107 0.000 0.929 536 R CB -1.668 28.681 30.300 0.082 0.000 1.402 536 R HN 0.509 nan 8.270 nan 0.000 0.540 537 E N 1.035 121.268 120.200 0.055 0.000 2.373 537 E HA 0.109 4.459 4.350 0.001 0.000 0.263 537 E C 0.327 176.964 176.600 0.062 0.000 1.073 537 E CA -0.033 56.400 56.400 0.055 0.000 0.894 537 E CB 0.524 30.261 29.700 0.062 0.000 1.008 537 E HN -0.018 nan 8.360 nan 0.000 0.420 538 T N 2.192 116.780 114.554 0.057 0.000 2.905 538 T HA 0.132 4.482 4.350 0.001 0.000 0.299 538 T C 0.026 174.738 174.700 0.020 0.000 1.024 538 T CA 0.255 62.381 62.100 0.043 0.000 1.151 538 T CB -0.084 68.812 68.868 0.047 0.000 0.987 538 T HN 0.179 nan 8.240 nan 0.000 0.535 539 L N 4.848 126.068 121.223 -0.004 0.000 2.516 539 L HA 0.599 4.940 4.340 0.001 0.000 0.267 539 L C -0.913 175.948 176.870 -0.015 0.000 0.957 539 L CA -0.385 54.421 54.840 -0.058 0.000 0.860 539 L CB 1.744 43.719 42.059 -0.140 0.000 1.265 539 L HN 0.878 nan 8.230 nan 0.000 0.403 540 N N 3.216 121.918 118.700 0.002 0.000 3.364 540 N HA 0.523 5.264 4.740 0.001 0.000 0.294 540 N C 0.289 175.811 175.510 0.020 0.000 1.562 540 N CA -0.237 52.818 53.050 0.007 0.000 0.862 540 N CB 0.502 38.993 38.487 0.007 0.000 1.691 540 N HN 0.396 nan 8.380 nan 0.000 0.572 541 A N -0.291 122.538 122.820 0.015 0.000 1.940 541 A HA -0.166 4.154 4.320 0.001 0.000 0.219 541 A C 1.523 179.124 177.584 0.028 0.000 1.176 541 A CA 1.969 54.018 52.037 0.020 0.000 0.631 541 A CB -0.964 18.043 19.000 0.012 0.000 0.814 541 A HN 0.724 nan 8.150 nan 0.000 0.446 542 E N 0.585 120.804 120.200 0.030 0.000 2.077 542 E HA -0.154 4.197 4.350 0.001 0.000 0.193 542 E C 1.427 178.059 176.600 0.053 0.000 0.989 542 E CA 1.545 57.966 56.400 0.035 0.000 0.800 542 E CB -0.177 29.543 29.700 0.033 0.000 0.746 542 E HN 0.915 nan 8.360 nan 0.000 0.452 543 N N -0.403 118.346 118.700 0.082 0.000 2.170 543 N HA 0.014 4.754 4.740 0.001 0.000 0.222 543 N C 1.157 176.782 175.510 0.192 0.000 1.218 543 N CA -0.114 53.018 53.050 0.136 0.000 0.889 543 N CB -0.139 38.470 38.487 0.204 0.000 1.083 543 N HN 0.094 nan 8.380 nan 0.000 0.520 544 I N 1.353 121.994 120.570 0.119 0.000 2.335 544 I HA -0.029 4.142 4.170 0.001 0.000 0.251 544 I C 1.953 178.131 176.117 0.101 0.000 1.129 544 I CA 1.000 62.370 61.300 0.117 0.000 1.402 544 I CB -0.415 37.619 38.000 0.056 0.000 1.069 544 I HN 0.254 nan 8.210 nan 0.000 0.424 545 A N -0.240 122.604 122.820 0.039 0.000 2.119 545 A HA -0.134 4.187 4.320 0.001 0.000 0.217 545 A C 2.201 179.719 177.584 -0.110 0.000 1.153 545 A CA 1.154 53.160 52.037 -0.051 0.000 0.692 545 A CB -0.577 18.394 19.000 -0.048 0.000 0.799 545 A HN 0.492 nan 8.150 nan 0.000 0.458 546 K N -1.966 118.419 120.400 -0.025 0.000 2.366 546 K HA 0.011 4.332 4.320 0.001 0.000 0.198 546 K C 0.798 177.300 176.600 -0.162 0.000 1.044 546 K CA 1.021 57.243 56.287 -0.107 0.000 0.973 546 K CB -0.055 32.382 32.500 -0.104 0.000 0.767 546 K HN 0.697 nan 8.250 nan 0.000 0.475 547 Y N -0.259 120.008 120.300 -0.055 0.000 2.535 547 Y HA 0.284 4.834 4.550 0.000 0.000 0.264 547 Y C 0.728 176.618 175.900 -0.018 0.000 1.087 547 Y CA -0.580 57.546 58.100 0.043 0.000 1.285 547 Y CB 0.795 39.322 38.460 0.113 0.000 1.200 547 Y HN -0.137 nan 8.280 nan 0.000 0.514 548 A N 0.322 123.124 122.820 -0.031 0.000 2.305 548 A HA 0.652 4.972 4.320 0.001 0.000 0.322 548 A C -1.480 175.881 177.584 -0.373 0.000 1.187 548 A CA -0.224 51.791 52.037 -0.036 0.000 0.825 548 A CB 0.013 19.041 19.000 0.046 0.000 1.164 548 A HN 0.168 nan 8.150 nan 0.000 0.498 549 F N 0.989 120.985 119.950 0.075 0.000 2.493 549 F HA 0.484 5.012 4.527 0.001 0.000 0.329 549 F C 0.593 176.406 175.800 0.021 0.000 1.126 549 F CA -0.439 57.580 58.000 0.032 0.000 0.937 549 F CB 1.920 40.925 39.000 0.010 0.000 1.146 549 F HN 0.688 nan 8.300 nan 0.000 0.442 550 R N 4.029 124.572 120.500 0.071 0.000 2.347 550 R HA 0.393 4.733 4.340 0.001 0.000 0.304 550 R C -0.813 175.486 176.300 -0.001 0.000 1.072 550 R CA -0.471 55.611 56.100 -0.030 0.000 0.980 550 R CB 0.343 30.378 30.300 -0.441 0.000 0.986 550 R HN 0.476 nan 8.270 nan 0.000 0.448 551 I N 6.826 127.404 120.570 0.014 0.000 2.352 551 I HA 0.135 4.305 4.170 0.001 0.000 0.290 551 I C 0.429 176.502 176.117 -0.073 0.000 1.036 551 I CA -0.417 60.830 61.300 -0.088 0.000 1.336 551 I CB 0.716 38.533 38.000 -0.304 0.000 1.407 551 I HN 0.445 nan 8.210 nan 0.000 0.497 552 V N 5.638 125.512 119.914 -0.066 0.000 2.919 552 V HA 0.743 4.864 4.120 0.001 0.000 0.316 552 V C -2.602 173.477 176.094 -0.026 0.000 1.077 552 V CA -2.242 60.036 62.300 -0.037 0.000 0.977 552 V CB 1.595 33.397 31.823 -0.035 0.000 1.039 552 V HN 0.462 nan 8.190 nan 0.000 0.441 553 P HA 0.000 nan 4.420 nan 0.000 0.216 553 P CA 0.000 63.105 63.100 0.008 0.000 0.800 553 P CB 0.000 31.710 31.700 0.017 0.000 0.726