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 1f66_1_A DATA FIRST_RESID 436 DATA SEQUENCE KKPHRYRPGT VALREIRRYQ KSTELLIRKL PFQRLVREIA QDFKTDLRFQ DATA SEQUENCE SSAVMALQEA SEAYLVALFE DTNLCAIHAK RVTIMPKDIQ LARRIRGERA 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 436 K HA 0.000 nan 4.320 nan 0.000 0.191 436 K C 0.000 176.602 176.600 0.003 0.000 0.988 436 K CA 0.000 56.288 56.287 0.001 0.000 0.838 436 K CB 0.000 32.501 32.500 0.002 0.000 1.064 437 K N 3.791 124.193 120.400 0.004 0.000 2.320 437 K HA 0.103 4.430 4.320 0.013 0.000 0.273 437 K C -2.127 174.484 176.600 0.018 0.000 1.146 437 K CA -0.435 55.857 56.287 0.009 0.000 1.144 437 K CB -0.223 32.282 32.500 0.008 0.000 0.878 437 K HN 0.149 nan 8.250 nan 0.000 0.458 438 P HA 0.144 nan 4.420 nan 0.000 0.220 438 P C -1.644 175.677 177.300 0.036 0.000 1.828 438 P CA -0.403 62.706 63.100 0.015 0.000 1.159 438 P CB 0.367 32.067 31.700 0.001 0.000 1.758 439 H N 2.081 121.106 119.070 -0.074 0.000 2.589 439 H HA 0.567 5.131 4.556 0.013 0.000 0.335 439 H C -0.769 174.474 175.328 -0.143 0.000 1.019 439 H CA -0.473 55.499 56.048 -0.128 0.000 1.213 439 H CB 1.284 30.949 29.762 -0.161 0.000 1.472 439 H HN 0.102 nan 8.280 nan 0.000 0.508 440 R N 4.419 124.506 120.500 -0.688 0.000 2.538 440 R HA 0.219 4.567 4.340 0.013 0.000 0.292 440 R C -1.215 174.771 176.300 -0.523 0.000 1.008 440 R CA -0.932 54.886 56.100 -0.471 0.000 0.896 440 R CB 1.440 31.623 30.300 -0.195 0.000 1.187 440 R HN 0.493 nan 8.270 nan 0.000 0.440 441 Y N 1.751 121.882 120.300 -0.282 0.000 2.397 441 Y HA 0.159 4.717 4.550 0.014 0.000 0.335 441 Y C 1.158 176.997 175.900 -0.101 0.000 1.213 441 Y CA 0.138 58.141 58.100 -0.163 0.000 1.391 441 Y CB 0.635 39.055 38.460 -0.067 0.000 1.293 441 Y HN 0.201 nan 8.280 nan 0.000 0.557 442 R N 3.561 124.141 120.500 0.135 0.000 2.543 442 R HA 0.161 4.509 4.340 0.013 0.000 0.277 442 R C -2.414 173.914 176.300 0.047 0.000 1.074 442 R CA -1.687 54.447 56.100 0.056 0.000 1.076 442 R CB -0.064 30.262 30.300 0.043 0.000 0.993 442 R HN 0.379 nan 8.270 nan 0.000 0.459 443 P HA -0.089 nan 4.420 nan 0.000 0.258 443 P C 0.557 177.860 177.300 0.005 0.000 1.172 443 P CA 1.153 64.260 63.100 0.012 0.000 0.762 443 P CB 0.455 32.158 31.700 0.005 0.000 0.764 444 G N 2.226 111.022 108.800 -0.006 0.000 2.238 444 G HA2 -0.266 3.702 3.960 0.013 0.000 0.217 444 G HA3 -0.266 3.702 3.960 0.013 0.000 0.217 444 G C 1.175 176.056 174.900 -0.031 0.000 0.996 444 G CA 0.425 45.515 45.100 -0.016 0.000 0.632 444 G HN 0.454 nan 8.290 nan 0.000 0.503 445 T N 0.892 115.423 114.554 -0.038 0.000 2.809 445 T HA 0.070 4.428 4.350 0.013 0.000 0.260 445 T C 2.517 177.118 174.700 -0.166 0.000 1.039 445 T CA 1.796 63.842 62.100 -0.089 0.000 1.141 445 T CB -0.130 68.690 68.868 -0.080 0.000 0.869 445 T HN 0.304 nan 8.240 nan 0.000 0.437 446 V N 2.029 121.842 119.914 -0.169 0.000 2.358 446 V HA -0.110 4.018 4.120 0.013 0.000 0.246 446 V C 2.948 178.987 176.094 -0.092 0.000 1.047 446 V CA 1.519 63.717 62.300 -0.170 0.000 1.035 446 V CB -1.344 30.417 31.823 -0.103 0.000 0.658 446 V HN 0.496 nan 8.190 nan 0.000 0.452 447 A N 0.198 122.983 122.820 -0.058 0.000 1.892 447 A HA -0.218 4.109 4.320 0.013 0.000 0.218 447 A C 2.232 179.793 177.584 -0.037 0.000 1.188 447 A CA 2.121 54.137 52.037 -0.035 0.000 0.631 447 A CB -0.668 18.313 19.000 -0.031 0.000 0.822 447 A HN 0.512 nan 8.150 nan 0.000 0.447 448 L N -1.683 119.510 121.223 -0.051 0.000 2.201 448 L HA -0.129 4.219 4.340 0.013 0.000 0.212 448 L C 2.775 179.610 176.870 -0.058 0.000 1.105 448 L CA 1.343 56.155 54.840 -0.046 0.000 0.775 448 L CB -0.345 41.686 42.059 -0.046 0.000 0.913 448 L HN 0.371 nan 8.230 nan 0.000 0.440 449 R N 0.030 120.478 120.500 -0.088 0.000 2.092 449 R HA -0.143 4.204 4.340 0.013 0.000 0.231 449 R C 2.180 178.420 176.300 -0.099 0.000 1.119 449 R CA 1.209 57.246 56.100 -0.106 0.000 0.970 449 R CB 0.030 30.240 30.300 -0.150 0.000 0.864 449 R HN 0.364 nan 8.270 nan 0.000 0.440 450 E N 0.132 120.296 120.200 -0.060 0.000 2.051 450 E HA -0.200 4.158 4.350 0.013 0.000 0.192 450 E C 1.946 178.581 176.600 0.059 0.000 0.991 450 E CA 1.422 57.819 56.400 -0.005 0.000 0.799 450 E CB -0.092 29.682 29.700 0.124 0.000 0.748 450 E HN 0.331 nan 8.360 nan 0.000 0.449 451 I N 0.780 121.379 120.570 0.048 0.000 2.194 451 I HA -0.336 3.842 4.170 0.013 0.000 0.246 451 I C 2.543 178.672 176.117 0.020 0.000 1.093 451 I CA 1.299 62.630 61.300 0.051 0.000 1.355 451 I CB -0.259 37.748 38.000 0.012 0.000 1.046 451 I HN 0.061 nan 8.210 nan 0.000 0.413 452 R N 0.104 120.587 120.500 -0.029 0.000 2.066 452 R HA -0.152 4.196 4.340 0.013 0.000 0.232 452 R C 2.498 178.749 176.300 -0.081 0.000 1.131 452 R CA 1.260 57.332 56.100 -0.046 0.000 0.955 452 R CB -0.349 29.917 30.300 -0.057 0.000 0.851 452 R HN 0.319 nan 8.270 nan 0.000 0.432 453 R N 0.087 120.488 120.500 -0.165 0.000 2.073 453 R HA -0.183 4.165 4.340 0.013 0.000 0.234 453 R C 1.681 177.815 176.300 -0.275 0.000 1.134 453 R CA 1.721 57.650 56.100 -0.285 0.000 0.952 453 R CB -0.285 29.728 30.300 -0.479 0.000 0.850 453 R HN 0.221 nan 8.270 nan 0.000 0.433 454 Y N 0.797 121.080 120.300 -0.029 0.000 2.421 454 Y HA -0.045 4.512 4.550 0.012 0.000 0.292 454 Y C 2.060 177.947 175.900 -0.021 0.000 1.136 454 Y CA 0.941 59.025 58.100 -0.026 0.000 1.255 454 Y CB -0.027 38.414 38.460 -0.032 0.000 0.991 454 Y HN 0.228 nan 8.280 nan 0.000 0.552 455 Q N -0.616 119.241 119.800 0.095 0.000 2.425 455 Q HA -0.039 4.308 4.340 0.013 0.000 0.204 455 Q C 1.763 177.779 176.000 0.028 0.000 0.933 455 Q CA 0.357 56.194 55.803 0.057 0.000 0.939 455 Q CB 0.183 28.942 28.738 0.035 0.000 1.044 455 Q HN 0.423 nan 8.270 nan 0.000 0.513 456 K N 0.539 120.944 120.400 0.008 0.000 2.166 456 K HA 0.008 4.336 4.320 0.013 0.000 0.201 456 K C 0.975 177.577 176.600 0.003 0.000 1.052 456 K CA 0.551 56.833 56.287 -0.008 0.000 0.969 456 K CB 0.420 32.898 32.500 -0.036 0.000 0.761 456 K HN 0.092 nan 8.250 nan 0.000 0.459 457 S N -0.565 115.145 115.700 0.017 0.000 2.693 457 S HA 0.138 4.616 4.470 0.013 0.000 0.276 457 S C 0.784 175.412 174.600 0.046 0.000 1.192 457 S CA -0.344 57.874 58.200 0.030 0.000 0.994 457 S CB 1.559 64.784 63.200 0.042 0.000 1.012 457 S HN 0.232 nan 8.310 nan 0.000 0.550 458 T N -3.150 111.426 114.554 0.037 0.000 3.004 458 T HA 0.250 4.608 4.350 0.013 0.000 0.266 458 T C -0.081 174.635 174.700 0.025 0.000 0.986 458 T CA -0.327 61.791 62.100 0.029 0.000 0.902 458 T CB -0.433 68.445 68.868 0.017 0.000 1.118 458 T HN 0.693 nan 8.240 nan 0.000 0.522 459 E N 2.095 122.315 120.200 0.034 0.000 2.447 459 E HA 0.411 4.769 4.350 0.013 0.000 0.259 459 E C -0.044 176.561 176.600 0.007 0.000 1.196 459 E CA -0.537 55.877 56.400 0.022 0.000 0.995 459 E CB 0.137 29.858 29.700 0.033 0.000 0.974 459 E HN 0.346 nan 8.360 nan 0.000 0.465 460 L N 0.623 121.836 121.223 -0.017 0.000 2.464 460 L HA 0.081 4.428 4.340 0.013 0.000 0.264 460 L C 0.888 177.731 176.870 -0.045 0.000 1.199 460 L CA -0.046 54.763 54.840 -0.052 0.000 0.818 460 L CB 0.132 42.141 42.059 -0.082 0.000 1.102 460 L HN 0.538 nan 8.230 nan 0.000 0.473 461 L N 2.083 123.261 121.223 -0.075 0.000 2.878 461 L HA 0.342 4.690 4.340 0.013 0.000 0.253 461 L C 0.254 177.078 176.870 -0.076 0.000 1.135 461 L CA -0.053 54.735 54.840 -0.086 0.000 0.943 461 L CB 0.453 42.423 42.059 -0.148 0.000 1.307 461 L HN 0.433 nan 8.230 nan 0.000 0.545 462 I N 0.983 121.506 120.570 -0.079 0.000 2.396 462 I HA 0.206 4.383 4.170 0.013 0.000 0.292 462 I C 0.392 176.497 176.117 -0.019 0.000 0.999 462 I CA -0.533 60.744 61.300 -0.038 0.000 1.310 462 I CB 1.125 39.103 38.000 -0.037 0.000 1.404 462 I HN 0.101 nan 8.210 nan 0.000 0.496 463 R N 5.319 125.829 120.500 0.017 0.000 2.623 463 R HA 0.069 4.416 4.340 0.013 0.000 0.271 463 R C 0.877 177.209 176.300 0.054 0.000 1.043 463 R CA -0.285 55.831 56.100 0.026 0.000 1.083 463 R CB 0.708 31.026 30.300 0.030 0.000 0.974 463 R HN 0.590 nan 8.270 nan 0.000 0.436 464 K N 1.411 121.837 120.400 0.043 0.000 2.002 464 K HA -0.192 4.135 4.320 0.013 0.000 0.209 464 K C 2.019 178.679 176.600 0.101 0.000 1.048 464 K CA 1.224 57.555 56.287 0.073 0.000 0.930 464 K CB -0.258 32.267 32.500 0.042 0.000 0.714 464 K HN 0.357 nan 8.250 nan 0.000 0.438 465 L N 1.866 123.124 121.223 0.058 0.000 2.012 465 L HA -0.104 4.244 4.340 0.013 0.000 0.210 465 L C -1.172 175.718 176.870 0.033 0.000 1.073 465 L CA 1.824 56.687 54.840 0.038 0.000 0.748 465 L CB -1.059 41.014 42.059 0.022 0.000 0.891 465 L HN 0.023 nan 8.230 nan 0.000 0.431 466 P HA -0.216 nan 4.420 nan 0.000 0.215 466 P C 1.650 178.969 177.300 0.032 0.000 1.153 466 P CA 1.561 64.682 63.100 0.035 0.000 0.853 466 P CB -0.243 31.488 31.700 0.052 0.000 0.788 467 F N 0.411 120.339 119.950 -0.037 0.000 2.146 467 F HA -0.163 4.372 4.527 0.012 0.000 0.298 467 F C 2.480 178.231 175.800 -0.082 0.000 1.096 467 F CA 1.489 59.460 58.000 -0.048 0.000 1.275 467 F CB -0.682 38.295 39.000 -0.039 0.000 1.008 467 F HN -0.161 nan 8.300 nan 0.000 0.480 468 Q N 0.276 120.051 119.800 -0.042 0.000 2.084 468 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 468 Q C 2.430 178.291 176.000 -0.232 0.000 0.978 468 Q CA 1.875 57.587 55.803 -0.151 0.000 0.844 468 Q CB -0.202 28.508 28.738 -0.045 0.000 0.898 468 Q HN 0.332 nan 8.270 nan 0.000 0.426 469 R N -0.293 120.116 120.500 -0.151 0.000 2.081 469 R HA -0.155 4.193 4.340 0.013 0.000 0.235 469 R C 2.366 178.554 176.300 -0.187 0.000 1.131 469 R CA 1.362 57.381 56.100 -0.134 0.000 0.960 469 R CB -0.449 29.803 30.300 -0.079 0.000 0.856 469 R HN 0.317 nan 8.270 nan 0.000 0.436 470 L N 0.706 121.781 121.223 -0.246 0.000 2.046 470 L HA -0.147 4.201 4.340 0.013 0.000 0.208 470 L C 2.096 178.772 176.870 -0.323 0.000 1.077 470 L CA 1.517 56.197 54.840 -0.267 0.000 0.747 470 L CB -0.351 41.528 42.059 -0.300 0.000 0.896 470 L HN -0.103 nan 8.230 nan 0.000 0.432 471 V N 0.070 119.690 119.914 -0.490 0.000 2.287 471 V HA -0.315 3.812 4.120 0.013 0.000 0.248 471 V C 2.746 178.656 176.094 -0.306 0.000 1.053 471 V CA 2.280 64.305 62.300 -0.459 0.000 1.027 471 V CB -0.638 30.799 31.823 -0.643 0.000 0.646 471 V HN 0.473 nan 8.190 nan 0.000 0.447 472 R N -0.409 119.907 120.500 -0.306 0.000 2.120 472 R HA -0.184 4.163 4.340 0.013 0.000 0.234 472 R C 2.385 178.661 176.300 -0.040 0.000 1.123 472 R CA 1.597 57.631 56.100 -0.111 0.000 0.975 472 R CB -0.282 29.971 30.300 -0.079 0.000 0.866 472 R HN 0.665 nan 8.270 nan 0.000 0.446 473 E N 1.123 121.265 120.200 -0.096 0.000 2.046 473 E HA -0.170 4.188 4.350 0.013 0.000 0.190 473 E C 1.949 178.479 176.600 -0.117 0.000 0.982 473 E CA 0.964 57.309 56.400 -0.091 0.000 0.800 473 E CB 0.010 29.651 29.700 -0.098 0.000 0.756 473 E HN 0.259 nan 8.360 nan 0.000 0.449 474 I N 1.278 121.773 120.570 -0.124 0.000 2.226 474 I HA -0.267 3.910 4.170 0.013 0.000 0.245 474 I C 2.590 178.594 176.117 -0.188 0.000 1.100 474 I CA 1.197 62.407 61.300 -0.150 0.000 1.374 474 I CB -0.252 37.709 38.000 -0.065 0.000 1.057 474 I HN 0.188 nan 8.210 nan 0.000 0.413 475 A N -0.154 122.673 122.820 0.012 0.000 1.933 475 A HA -0.302 4.026 4.320 0.013 0.000 0.218 475 A C 2.214 179.804 177.584 0.010 0.000 1.175 475 A CA 1.894 54.026 52.037 0.157 0.000 0.628 475 A CB -0.642 18.589 19.000 0.384 0.000 0.814 475 A HN 0.438 nan 8.150 nan 0.000 0.444 476 Q N 0.544 120.320 119.800 -0.039 0.000 2.181 476 Q HA -0.193 4.155 4.340 0.013 0.000 0.205 476 Q C 0.892 176.805 176.000 -0.144 0.000 0.980 476 Q CA 2.039 57.807 55.803 -0.057 0.000 0.862 476 Q CB -0.319 28.388 28.738 -0.050 0.000 0.905 476 Q HN 0.672 nan 8.270 nan 0.000 0.429 477 D N -1.098 119.108 120.400 -0.323 0.000 2.347 477 D HA -0.085 4.563 4.640 0.013 0.000 0.215 477 D C 0.566 176.627 176.300 -0.398 0.000 0.976 477 D CA 0.569 54.329 54.000 -0.399 0.000 0.884 477 D CB 0.030 40.509 40.800 -0.535 0.000 0.915 477 D HN 0.333 nan 8.370 nan 0.000 0.526 478 F N 0.451 120.406 119.950 0.007 0.000 2.678 478 F HA 0.322 4.857 4.527 0.014 0.000 0.291 478 F C 0.905 176.702 175.800 -0.005 0.000 1.123 478 F CA -0.081 57.920 58.000 0.001 0.000 1.395 478 F CB 0.480 39.483 39.000 0.004 0.000 1.121 478 F HN -0.288 nan 8.300 nan 0.000 0.592 479 K N 0.011 120.480 120.400 0.115 0.000 2.600 479 K HA 0.241 4.569 4.320 0.013 0.000 0.262 479 K C -0.758 175.859 176.600 0.029 0.000 0.935 479 K CA -0.298 56.028 56.287 0.064 0.000 0.866 479 K CB 1.236 33.773 32.500 0.062 0.000 1.354 479 K HN 0.046 nan 8.250 nan 0.000 0.419 480 T N -0.217 114.344 114.554 0.012 0.000 2.881 480 T HA 0.261 4.619 4.350 0.013 0.000 0.278 480 T C 0.269 174.970 174.700 0.002 0.000 0.982 480 T CA 0.124 62.227 62.100 0.004 0.000 0.989 480 T CB 0.951 69.819 68.868 -0.001 0.000 1.058 480 T HN 0.739 nan 8.240 nan 0.000 0.529 481 D N -0.397 120.006 120.400 0.005 0.000 2.689 481 D HA -0.150 4.497 4.640 0.013 0.000 0.237 481 D C -0.773 175.521 176.300 -0.008 0.000 1.148 481 D CA 0.413 54.414 54.000 0.002 0.000 0.656 481 D CB -1.474 39.324 40.800 -0.003 0.000 1.050 481 D HN 0.630 nan 8.370 nan 0.000 0.426 482 L N 0.423 121.644 121.223 -0.003 0.000 2.325 482 L HA 0.532 4.880 4.340 0.013 0.000 0.279 482 L C 1.255 178.103 176.870 -0.037 0.000 1.054 482 L CA -0.700 54.103 54.840 -0.062 0.000 0.804 482 L CB 1.261 43.255 42.059 -0.108 0.000 1.200 482 L HN -0.010 nan 8.230 nan 0.000 0.436 483 R N 1.882 122.314 120.500 -0.114 0.000 2.828 483 R HA 0.632 4.979 4.340 0.013 0.000 0.264 483 R C -1.580 174.618 176.300 -0.169 0.000 1.022 483 R CA -0.659 55.429 56.100 -0.020 0.000 1.021 483 R CB 1.828 32.123 30.300 -0.008 0.000 1.163 483 R HN 0.262 nan 8.270 nan 0.000 0.494 484 F N 0.713 120.672 119.950 0.015 0.000 2.539 484 F HA 0.262 4.795 4.527 0.011 0.000 0.318 484 F C 0.237 176.050 175.800 0.022 0.000 1.135 484 F CA -0.720 57.292 58.000 0.020 0.000 0.915 484 F CB 2.084 41.098 39.000 0.023 0.000 1.176 484 F HN 0.231 nan 8.300 nan 0.000 0.440 485 Q N 1.003 120.904 119.800 0.168 0.000 2.428 485 Q HA 0.017 4.364 4.340 0.013 0.000 0.276 485 Q C 1.271 177.366 176.000 0.159 0.000 1.059 485 Q CA 0.405 56.283 55.803 0.125 0.000 0.923 485 Q CB 1.047 29.836 28.738 0.084 0.000 1.283 485 Q HN 0.821 nan 8.270 nan 0.000 0.447 486 S N 1.003 116.767 115.700 0.108 0.000 2.368 486 S HA -0.163 4.314 4.470 0.013 0.000 0.224 486 S C 1.866 176.517 174.600 0.086 0.000 1.029 486 S CA 1.698 59.953 58.200 0.091 0.000 0.988 486 S CB -0.196 63.042 63.200 0.063 0.000 0.838 486 S HN 0.727 nan 8.310 nan 0.000 0.462 487 S N 1.561 117.307 115.700 0.076 0.000 2.419 487 S HA 0.091 4.569 4.470 0.013 0.000 0.233 487 S C 2.025 176.677 174.600 0.086 0.000 1.016 487 S CA 0.976 59.216 58.200 0.066 0.000 0.974 487 S CB -0.854 62.377 63.200 0.051 0.000 0.786 487 S HN 0.744 nan 8.310 nan 0.000 0.492 488 A N 1.622 124.518 122.820 0.126 0.000 1.873 488 A HA 0.119 4.446 4.320 0.013 0.000 0.215 488 A C 2.404 180.091 177.584 0.172 0.000 1.186 488 A CA 1.471 53.611 52.037 0.172 0.000 0.616 488 A CB -1.068 18.093 19.000 0.268 0.000 0.823 488 A HN 0.433 nan 8.150 nan 0.000 0.442 489 V N -0.088 119.914 119.914 0.147 0.000 2.407 489 V HA -0.267 3.861 4.120 0.013 0.000 0.248 489 V C 2.645 178.812 176.094 0.122 0.000 1.055 489 V CA 1.953 64.304 62.300 0.085 0.000 1.049 489 V CB -0.676 31.157 31.823 0.018 0.000 0.662 489 V HN 0.469 nan 8.190 nan 0.000 0.455 490 M N -0.040 119.608 119.600 0.080 0.000 2.159 490 M HA -0.085 4.403 4.480 0.013 0.000 0.263 490 M C 2.328 178.644 176.300 0.027 0.000 1.063 490 M CA 2.032 57.355 55.300 0.037 0.000 1.110 490 M CB -1.570 31.047 32.600 0.027 0.000 1.374 490 M HN 0.391 nan 8.290 nan 0.000 0.411 491 A N -0.278 122.575 122.820 0.055 0.000 1.898 491 A HA -0.085 4.242 4.320 0.013 0.000 0.216 491 A C 2.327 179.946 177.584 0.058 0.000 1.181 491 A CA 1.091 53.157 52.037 0.048 0.000 0.620 491 A CB -0.824 18.211 19.000 0.058 0.000 0.819 491 A HN 0.453 nan 8.150 nan 0.000 0.442 492 L N -0.985 120.303 121.223 0.109 0.000 2.083 492 L HA -0.237 4.111 4.340 0.013 0.000 0.209 492 L C 2.891 179.839 176.870 0.130 0.000 1.083 492 L CA 1.782 56.720 54.840 0.163 0.000 0.752 492 L CB -0.369 41.834 42.059 0.240 0.000 0.899 492 L HN 0.569 nan 8.230 nan 0.000 0.433 493 Q N -0.414 119.362 119.800 -0.039 0.000 2.083 493 Q HA -0.186 4.161 4.340 0.013 0.000 0.198 493 Q C 2.114 177.955 176.000 -0.265 0.000 0.969 493 Q CA 1.042 56.538 55.803 -0.512 0.000 0.838 493 Q CB 0.225 28.527 28.738 -0.727 0.000 0.900 493 Q HN 0.386 nan 8.270 nan 0.000 0.436 494 E N 0.152 120.279 120.200 -0.121 0.000 2.077 494 E HA -0.191 4.167 4.350 0.013 0.000 0.193 494 E C 1.832 178.417 176.600 -0.024 0.000 0.989 494 E CA 1.153 57.514 56.400 -0.064 0.000 0.800 494 E CB -0.160 29.523 29.700 -0.027 0.000 0.746 494 E HN 0.437 nan 8.360 nan 0.000 0.452 495 A N 0.959 123.780 122.820 0.003 0.000 1.898 495 A HA -0.128 4.200 4.320 0.013 0.000 0.216 495 A C 2.493 180.116 177.584 0.065 0.000 1.181 495 A CA 1.689 53.747 52.037 0.035 0.000 0.620 495 A CB -0.391 18.630 19.000 0.035 0.000 0.819 495 A HN 0.161 nan 8.150 nan 0.000 0.442 496 S N -0.194 115.539 115.700 0.054 0.000 2.368 496 S HA -0.144 4.334 4.470 0.013 0.000 0.224 496 S C 1.837 176.504 174.600 0.111 0.000 1.029 496 S CA 1.436 59.702 58.200 0.110 0.000 0.988 496 S CB -0.290 62.998 63.200 0.147 0.000 0.838 496 S HN 0.693 nan 8.310 nan 0.000 0.462 497 E N 1.222 121.425 120.200 0.005 0.000 2.106 497 E HA -0.030 4.328 4.350 0.013 0.000 0.192 497 E C 2.321 178.942 176.600 0.034 0.000 0.984 497 E CA 0.863 57.264 56.400 0.002 0.000 0.806 497 E CB -0.214 29.446 29.700 -0.066 0.000 0.750 497 E HN 0.501 nan 8.360 nan 0.000 0.458 498 A N 0.827 123.673 122.820 0.042 0.000 1.969 498 A HA -0.198 4.130 4.320 0.013 0.000 0.218 498 A C 1.995 179.619 177.584 0.066 0.000 1.169 498 A CA 1.165 53.230 52.037 0.046 0.000 0.635 498 A CB -0.616 18.411 19.000 0.045 0.000 0.810 498 A HN 0.407 nan 8.150 nan 0.000 0.445 499 Y N 0.357 120.646 120.300 -0.018 0.000 2.163 499 Y HA -0.083 4.466 4.550 -0.002 0.000 0.288 499 Y C 1.860 177.725 175.900 -0.058 0.000 1.136 499 Y CA 1.795 59.877 58.100 -0.030 0.000 1.147 499 Y CB -0.275 38.171 38.460 -0.024 0.000 0.987 499 Y HN 0.182 nan 8.280 nan 0.000 0.509 500 L N -1.016 120.142 121.223 -0.109 0.000 2.156 500 L HA -0.162 4.185 4.340 0.013 0.000 0.208 500 L C 2.332 179.080 176.870 -0.204 0.000 1.095 500 L CA 0.749 55.419 54.840 -0.284 0.000 0.770 500 L CB -0.560 41.459 42.059 -0.067 0.000 0.914 500 L HN 0.147 nan 8.230 nan 0.000 0.439 501 V N 0.153 120.056 119.914 -0.018 0.000 2.295 501 V HA -0.281 3.847 4.120 0.013 0.000 0.246 501 V C 2.742 178.840 176.094 0.006 0.000 1.049 501 V CA 1.875 64.224 62.300 0.081 0.000 1.024 501 V CB -0.781 31.075 31.823 0.055 0.000 0.648 501 V HN 0.478 nan 8.190 nan 0.000 0.447 502 A N -0.307 122.465 122.820 -0.080 0.000 1.972 502 A HA -0.180 4.147 4.320 0.013 0.000 0.219 502 A C 2.131 179.609 177.584 -0.176 0.000 1.169 502 A CA 1.962 53.942 52.037 -0.096 0.000 0.635 502 A CB -0.520 18.427 19.000 -0.088 0.000 0.810 502 A HN 0.477 nan 8.150 nan 0.000 0.446 503 L N -1.891 119.113 121.223 -0.366 0.000 2.141 503 L HA 0.032 4.379 4.340 0.013 0.000 0.209 503 L C 1.931 178.626 176.870 -0.293 0.000 1.094 503 L CA 1.700 56.280 54.840 -0.433 0.000 0.763 503 L CB -0.663 40.963 42.059 -0.723 0.000 0.908 503 L HN 0.293 nan 8.230 nan 0.000 0.437 504 F N 0.379 120.250 119.950 -0.133 0.000 2.259 504 F HA -0.079 4.456 4.527 0.014 0.000 0.298 504 F C 2.401 178.164 175.800 -0.063 0.000 1.088 504 F CA 1.203 59.154 58.000 -0.083 0.000 1.358 504 F CB -0.538 38.420 39.000 -0.070 0.000 1.040 504 F HN 0.204 nan 8.300 nan 0.000 0.505 505 E N 0.064 120.327 120.200 0.105 0.000 2.051 505 E HA -0.206 4.152 4.350 0.013 0.000 0.192 505 E C 1.754 178.370 176.600 0.026 0.000 0.991 505 E CA 1.527 57.959 56.400 0.053 0.000 0.799 505 E CB -0.153 29.560 29.700 0.022 0.000 0.748 505 E HN 0.286 nan 8.360 nan 0.000 0.449 506 D N -0.234 120.159 120.400 -0.011 0.000 2.178 506 D HA -0.094 4.553 4.640 0.013 0.000 0.202 506 D C 1.870 178.168 176.300 -0.004 0.000 0.974 506 D CA 1.043 55.029 54.000 -0.022 0.000 0.841 506 D CB -0.352 40.416 40.800 -0.053 0.000 0.953 506 D HN 0.100 nan 8.370 nan 0.000 0.478 507 T N 0.685 115.247 114.554 0.012 0.000 2.777 507 T HA -0.138 4.220 4.350 0.013 0.000 0.266 507 T C 1.753 176.492 174.700 0.065 0.000 1.040 507 T CA 1.059 63.184 62.100 0.043 0.000 1.141 507 T CB -0.195 68.725 68.868 0.088 0.000 0.868 507 T HN 0.049 nan 8.240 nan 0.000 0.444 508 N N 0.990 119.736 118.700 0.077 0.000 2.120 508 N HA 0.029 4.777 4.740 0.013 0.000 0.188 508 N C 1.702 177.240 175.510 0.047 0.000 1.024 508 N CA 0.921 54.006 53.050 0.059 0.000 0.852 508 N CB -0.450 38.068 38.487 0.051 0.000 1.003 508 N HN 0.328 nan 8.380 nan 0.000 0.424 509 L N -0.544 120.701 121.223 0.037 0.000 2.131 509 L HA -0.200 4.147 4.340 0.013 0.000 0.210 509 L C 2.209 179.109 176.870 0.051 0.000 1.092 509 L CA 0.781 55.642 54.840 0.034 0.000 0.759 509 L CB -0.375 41.690 42.059 0.010 0.000 0.903 509 L HN 0.328 nan 8.230 nan 0.000 0.435 510 C N -0.706 118.618 119.300 0.040 0.000 2.457 510 C HA -0.007 4.461 4.460 0.013 0.000 0.278 510 C C 3.102 178.150 174.990 0.097 0.000 1.309 510 C CA 0.455 59.507 59.018 0.057 0.000 1.735 510 C CB -0.924 26.832 27.740 0.025 0.000 1.992 510 C HN 0.599 nan 8.230 nan 0.000 0.493 511 A N 0.818 123.680 122.820 0.070 0.000 1.873 511 A HA -0.101 4.227 4.320 0.013 0.000 0.215 511 A C 2.015 179.636 177.584 0.062 0.000 1.186 511 A CA 1.508 53.581 52.037 0.060 0.000 0.616 511 A CB -0.621 18.407 19.000 0.046 0.000 0.823 511 A HN 0.566 nan 8.150 nan 0.000 0.442 512 I N -1.141 119.467 120.570 0.064 0.000 2.286 512 I HA -0.278 3.900 4.170 0.013 0.000 0.248 512 I C 2.465 178.629 176.117 0.079 0.000 1.115 512 I CA 1.784 63.118 61.300 0.056 0.000 1.392 512 I CB -0.416 37.614 38.000 0.051 0.000 1.065 512 I HN 0.582 nan 8.210 nan 0.000 0.418 513 H N 1.279 120.353 119.070 0.006 0.000 2.387 513 H HA -0.058 4.507 4.556 0.015 0.000 0.299 513 H C 1.902 177.233 175.328 0.005 0.000 1.090 513 H CA 1.561 57.612 56.048 0.005 0.000 1.332 513 H CB 0.090 29.855 29.762 0.005 0.000 1.386 513 H HN 0.286 nan 8.280 nan 0.000 0.516 514 A N 0.204 123.043 122.820 0.031 0.000 2.327 514 A HA 0.143 4.471 4.320 0.013 0.000 0.228 514 A C 0.583 178.143 177.584 -0.040 0.000 1.275 514 A CA 0.324 52.340 52.037 -0.035 0.000 0.875 514 A CB -0.469 18.548 19.000 0.028 0.000 0.925 514 A HN 0.570 nan 8.150 nan 0.000 0.493 515 K N -1.056 119.320 120.400 -0.040 0.000 3.129 515 K HA -0.196 4.132 4.320 0.013 0.000 0.273 515 K C 0.016 176.611 176.600 -0.009 0.000 1.123 515 K CA 1.077 57.348 56.287 -0.028 0.000 0.800 515 K CB -1.249 31.226 32.500 -0.042 0.000 1.238 515 K HN 0.685 nan 8.250 nan 0.000 0.492 516 R N -0.478 120.024 120.500 0.004 0.000 2.943 516 R HA 0.498 4.846 4.340 0.013 0.000 0.246 516 R C 1.128 177.434 176.300 0.010 0.000 1.201 516 R CA -0.159 55.945 56.100 0.007 0.000 1.056 516 R CB 1.219 31.526 30.300 0.012 0.000 1.243 516 R HN 0.057 nan 8.270 nan 0.000 0.498 517 V N -3.547 116.371 119.914 0.007 0.000 3.398 517 V HA 0.276 4.403 4.120 0.013 0.000 0.298 517 V C -0.167 175.928 176.094 0.002 0.000 1.496 517 V CA -0.127 62.176 62.300 0.005 0.000 1.044 517 V CB 1.101 32.924 31.823 -0.000 0.000 0.880 517 V HN 0.557 nan 8.190 nan 0.000 0.443 518 T N 4.653 119.210 114.554 0.006 0.000 2.770 518 T HA 0.674 5.031 4.350 0.013 0.000 0.283 518 T C -0.003 174.707 174.700 0.016 0.000 0.988 518 T CA -0.159 61.944 62.100 0.004 0.000 0.957 518 T CB 1.624 70.495 68.868 0.005 0.000 0.930 518 T HN 0.546 nan 8.240 nan 0.000 0.443 519 I N 1.455 122.038 120.570 0.020 0.000 2.575 519 I HA 0.584 4.761 4.170 0.013 0.000 0.285 519 I C -0.264 175.883 176.117 0.050 0.000 1.085 519 I CA -0.434 60.894 61.300 0.047 0.000 1.403 519 I CB 0.478 38.526 38.000 0.081 0.000 1.409 519 I HN 0.480 nan 8.210 nan 0.000 0.557 520 M N 5.042 124.674 119.600 0.053 0.000 2.727 520 M HA 0.409 4.897 4.480 0.013 0.000 0.300 520 M C -1.970 174.360 176.300 0.050 0.000 1.246 520 M CA -1.516 53.811 55.300 0.046 0.000 0.835 520 M CB 2.091 34.711 32.600 0.033 0.000 1.755 520 M HN 0.269 nan 8.290 nan 0.000 0.473 521 P HA -0.202 nan 4.420 nan 0.000 0.217 521 P C 0.614 177.930 177.300 0.027 0.000 1.148 521 P CA 1.497 64.619 63.100 0.036 0.000 0.828 521 P CB -0.120 31.599 31.700 0.030 0.000 0.783 522 K N -0.910 119.506 120.400 0.027 0.000 2.211 522 K HA -0.120 4.208 4.320 0.013 0.000 0.203 522 K C 1.196 177.810 176.600 0.023 0.000 1.050 522 K CA 1.447 57.748 56.287 0.023 0.000 0.945 522 K CB -0.694 31.821 32.500 0.024 0.000 0.732 522 K HN 0.100 nan 8.250 nan 0.000 0.451 523 D N 1.563 121.981 120.400 0.030 0.000 2.149 523 D HA -0.050 4.598 4.640 0.013 0.000 0.201 523 D C 2.063 178.371 176.300 0.013 0.000 0.972 523 D CA 0.921 54.939 54.000 0.030 0.000 0.835 523 D CB -0.090 40.736 40.800 0.045 0.000 0.966 523 D HN 0.269 nan 8.370 nan 0.000 0.476 524 I N 0.845 121.422 120.570 0.011 0.000 2.315 524 I HA -0.262 3.915 4.170 0.013 0.000 0.248 524 I C 2.426 178.529 176.117 -0.024 0.000 1.117 524 I CA 1.033 62.319 61.300 -0.024 0.000 1.404 524 I CB -0.093 37.889 38.000 -0.030 0.000 1.071 524 I HN -0.052 nan 8.210 nan 0.000 0.419 525 Q N 0.125 119.922 119.800 -0.005 0.000 2.046 525 Q HA -0.227 4.121 4.340 0.013 0.000 0.200 525 Q C 2.244 178.242 176.000 -0.004 0.000 0.975 525 Q CA 1.415 57.217 55.803 -0.001 0.000 0.836 525 Q CB -0.204 28.538 28.738 0.007 0.000 0.896 525 Q HN 0.347 nan 8.270 nan 0.000 0.428 526 L N 0.578 121.800 121.223 -0.002 0.000 2.046 526 L HA -0.140 4.208 4.340 0.013 0.000 0.208 526 L C 2.090 178.949 176.870 -0.018 0.000 1.077 526 L CA 2.137 56.974 54.840 -0.006 0.000 0.747 526 L CB -0.760 41.298 42.059 -0.002 0.000 0.896 526 L HN 0.147 nan 8.230 nan 0.000 0.432 527 A N -0.433 122.373 122.820 -0.024 0.000 1.898 527 A HA -0.183 4.145 4.320 0.013 0.000 0.216 527 A C 2.409 179.973 177.584 -0.034 0.000 1.181 527 A CA 1.686 53.701 52.037 -0.037 0.000 0.620 527 A CB -0.503 18.466 19.000 -0.051 0.000 0.819 527 A HN 0.523 nan 8.150 nan 0.000 0.442 528 R N -1.383 119.101 120.500 -0.026 0.000 2.115 528 R HA -0.013 4.335 4.340 0.013 0.000 0.226 528 R C 2.390 178.691 176.300 0.001 0.000 1.100 528 R CA 0.819 56.915 56.100 -0.007 0.000 0.980 528 R CB -0.252 30.051 30.300 0.005 0.000 0.875 528 R HN 0.280 nan 8.270 nan 0.000 0.445 529 R N 1.584 122.082 120.500 -0.004 0.000 2.073 529 R HA -0.037 4.310 4.340 0.013 0.000 0.234 529 R C 1.954 178.251 176.300 -0.005 0.000 1.134 529 R CA 1.491 57.590 56.100 -0.002 0.000 0.952 529 R CB -0.442 29.856 30.300 -0.003 0.000 0.850 529 R HN 0.244 nan 8.270 nan 0.000 0.433 530 I N -0.013 120.549 120.570 -0.013 0.000 2.546 530 I HA -0.163 4.015 4.170 0.013 0.000 0.255 530 I C 2.163 178.274 176.117 -0.011 0.000 1.163 530 I CA 0.829 62.119 61.300 -0.016 0.000 1.457 530 I CB -0.164 37.819 38.000 -0.028 0.000 1.092 530 I HN 0.063 nan 8.210 nan 0.000 0.434 531 R N 0.693 121.189 120.500 -0.007 0.000 2.280 531 R HA -0.003 4.345 4.340 0.013 0.000 0.207 531 R C 1.446 177.752 176.300 0.010 0.000 1.043 531 R CA 0.775 56.877 56.100 0.002 0.000 1.006 531 R CB -0.044 30.262 30.300 0.011 0.000 0.885 531 R HN 0.500 nan 8.270 nan 0.000 0.467 532 G N 0.355 109.160 108.800 0.007 0.000 2.157 532 G HA2 -0.302 3.666 3.960 0.013 0.000 0.248 532 G HA3 -0.302 3.666 3.960 0.013 0.000 0.248 532 G C 0.528 175.436 174.900 0.013 0.000 0.979 532 G CA 0.441 45.545 45.100 0.008 0.000 0.650 532 G HN 0.453 nan 8.290 nan 0.000 0.529 533 E N -0.590 119.623 120.200 0.022 0.000 2.230 533 E HA 0.096 4.454 4.350 0.013 0.000 0.192 533 E C 1.287 177.899 176.600 0.019 0.000 0.987 533 E CA -0.196 56.221 56.400 0.028 0.000 0.841 533 E CB 0.060 29.795 29.700 0.058 0.000 0.783 533 E HN 0.243 nan 8.360 nan 0.000 0.481 534 R N 0.429 120.938 120.500 0.016 0.000 2.849 534 R HA -0.211 4.137 4.340 0.013 0.000 0.171 534 R C -0.741 175.568 176.300 0.014 0.000 1.246 534 R CA 1.007 57.114 56.100 0.012 0.000 1.112 534 R CB -1.134 29.171 30.300 0.008 0.000 2.877 534 R HN 0.317 nan 8.270 nan 0.000 0.254 535 A N 0.000 122.828 122.820 0.014 0.000 2.254 535 A HA 0.000 4.328 4.320 0.013 0.000 0.244 535 A CA 0.000 52.046 52.037 0.015 0.000 0.836 535 A CB 0.000 19.011 19.000 0.019 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486