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 1lat_1_B DATA FIRST_RESID 437 DATA SEQUENCE ARPCLVCSDE ASGCHYGVLT CEGCKAFFKR AVEGQHNYLC KYEGKCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEAR 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 437 A HA 0.000 nan 4.320 nan 0.000 0.000 437 A C 0.000 177.573 177.584 -0.018 0.000 0.000 437 A CA 0.000 52.020 52.037 -0.028 0.000 0.000 437 A CB 0.000 18.978 19.000 -0.037 0.000 0.000 438 R N 0.508 120.997 120.500 -0.019 0.000 1.177 438 R HA 0.458 4.798 4.340 0.000 0.000 0.084 438 R C -2.151 174.143 176.300 -0.010 0.000 1.117 438 R CA -0.457 55.635 56.100 -0.013 0.000 2.033 438 R CB -1.285 29.006 30.300 -0.014 0.000 0.945 438 R HN 0.617 nan 8.270 nan 0.000 0.717 439 P HA 0.127 nan 4.420 nan 0.000 0.281 439 P C -0.311 176.985 177.300 -0.007 0.000 1.264 439 P CA -0.437 62.658 63.100 -0.008 0.000 0.824 439 P CB 0.973 32.667 31.700 -0.010 0.000 1.092 440 C N 3.266 122.565 119.300 -0.001 0.000 2.634 440 C HA 0.029 4.489 4.460 0.000 0.000 0.418 440 C C 2.323 177.311 174.990 -0.005 0.000 1.373 440 C CA -0.335 58.686 59.018 0.005 0.000 1.756 440 C CB -1.577 26.171 27.740 0.013 0.000 2.589 440 C HN 0.486 nan 8.230 nan 0.000 0.602 441 L N 5.503 126.722 121.223 -0.006 0.000 2.201 441 L HA -0.047 4.293 4.340 0.000 0.000 0.212 441 L C 2.124 178.985 176.870 -0.015 0.000 1.105 441 L CA 1.734 56.566 54.840 -0.014 0.000 0.775 441 L CB -0.666 41.381 42.059 -0.019 0.000 0.913 441 L HN 0.800 nan 8.230 nan 0.000 0.440 442 V N -0.845 119.063 119.914 -0.009 0.000 2.374 442 V HA -0.184 3.936 4.120 0.000 0.000 0.241 442 V C 2.297 178.374 176.094 -0.030 0.000 1.034 442 V CA 1.474 63.766 62.300 -0.014 0.000 1.037 442 V CB -0.096 31.728 31.823 0.002 0.000 0.682 442 V HN 0.698 nan 8.190 nan 0.000 0.463 443 C N -1.992 117.290 119.300 -0.030 0.000 3.403 443 C HA 0.467 4.927 4.460 0.000 0.000 0.317 443 C C 1.525 176.497 174.990 -0.030 0.000 1.346 443 C CA 0.046 59.039 59.018 -0.041 0.000 1.743 443 C CB 0.388 28.096 27.740 -0.054 0.000 2.308 443 C HN 0.544 nan 8.230 nan 0.000 0.675 444 S N 0.691 116.379 115.700 -0.020 0.000 3.171 444 S HA -0.169 4.301 4.470 0.000 0.000 0.279 444 S C -0.214 174.379 174.600 -0.012 0.000 1.294 444 S CA 1.260 59.451 58.200 -0.016 0.000 1.077 444 S CB -1.965 61.223 63.200 -0.020 0.000 1.298 444 S HN 0.900 nan 8.310 nan 0.000 0.666 445 D N 1.861 122.256 120.400 -0.009 0.000 2.371 445 D HA 0.397 5.037 4.640 0.000 0.000 0.242 445 D C 0.360 176.662 176.300 0.003 0.000 1.218 445 D CA -0.114 53.883 54.000 -0.004 0.000 0.945 445 D CB 0.539 41.338 40.800 -0.002 0.000 1.137 445 D HN 0.350 nan 8.370 nan 0.000 0.464 446 E N 0.151 120.354 120.200 0.006 0.000 2.417 446 E HA 0.334 4.684 4.350 0.000 0.000 0.261 446 E C -1.093 175.518 176.600 0.019 0.000 1.000 446 E CA -0.444 55.961 56.400 0.008 0.000 0.919 446 E CB 0.465 30.169 29.700 0.008 0.000 0.955 446 E HN 0.375 nan 8.360 nan 0.000 0.455 447 A N 3.745 126.574 122.820 0.016 0.000 2.388 447 A HA 0.300 4.620 4.320 0.000 0.000 0.257 447 A C 0.908 178.511 177.584 0.031 0.000 1.095 447 A CA 0.211 52.265 52.037 0.027 0.000 0.791 447 A CB 0.547 19.549 19.000 0.003 0.000 1.029 447 A HN 0.860 nan 8.150 nan 0.000 0.489 448 S N 1.279 117.023 115.700 0.074 0.000 2.511 448 S HA 0.510 4.980 4.470 0.000 0.000 0.214 448 S C 0.774 175.384 174.600 0.017 0.000 0.997 448 S CA 0.757 59.008 58.200 0.084 0.000 0.908 448 S CB -0.241 63.053 63.200 0.156 0.000 0.803 448 S HN 2.296 nan 8.310 nan 0.000 0.504 449 G N -0.283 108.446 108.800 -0.118 0.000 2.333 449 G HA2 0.295 4.255 3.960 0.000 0.000 0.288 449 G HA3 0.295 4.255 3.960 0.000 0.000 0.288 449 G C -1.517 173.064 174.900 -0.532 0.000 1.286 449 G CA -0.220 44.676 45.100 -0.341 0.000 0.865 449 G HN 0.573 nan 8.290 nan 0.000 0.506 450 C N 1.514 120.500 119.300 -0.523 0.000 2.239 450 C HA 0.795 5.255 4.460 0.000 0.000 0.325 450 C C -0.647 174.033 174.990 -0.516 0.000 1.231 450 C CA -0.704 58.089 59.018 -0.375 0.000 1.652 450 C CB -1.439 26.183 27.740 -0.196 0.000 2.284 450 C HN 0.641 nan 8.230 nan 0.000 0.499 451 H N 5.278 124.282 119.070 -0.109 0.000 2.589 451 H HA 0.288 4.844 4.556 0.000 0.000 0.335 451 H C -0.204 175.024 175.328 -0.166 0.000 1.019 451 H CA -0.192 55.711 56.048 -0.241 0.000 1.213 451 H CB 0.666 30.306 29.762 -0.202 0.000 1.472 451 H HN 0.827 nan 8.280 nan 0.000 0.508 452 Y N 1.346 121.720 120.300 0.124 0.000 3.825 452 Y HA -0.252 4.298 4.550 0.000 0.000 0.221 452 Y C 1.627 177.525 175.900 -0.005 0.000 1.195 452 Y CA 1.430 59.573 58.100 0.071 0.000 1.699 452 Y CB -1.869 36.638 38.460 0.079 0.000 1.531 452 Y HN 1.114 nan 8.280 nan 0.000 0.640 453 G N -2.722 106.120 108.800 0.071 0.000 2.213 453 G HA2 -0.148 3.812 3.960 0.000 0.000 0.236 453 G HA3 -0.148 3.812 3.960 0.000 0.000 0.236 453 G C -0.092 174.799 174.900 -0.014 0.000 0.991 453 G CA -0.133 44.982 45.100 0.024 0.000 0.629 453 G HN 0.716 nan 8.290 nan 0.000 0.517 454 V N 0.617 120.518 119.914 -0.021 0.000 3.040 454 V HA 0.720 4.840 4.120 0.000 0.000 0.312 454 V C -0.050 176.013 176.094 -0.051 0.000 1.115 454 V CA -0.992 61.285 62.300 -0.038 0.000 0.998 454 V CB 1.979 33.774 31.823 -0.047 0.000 1.042 454 V HN 0.312 nan 8.190 nan 0.000 0.433 455 L N 3.998 125.190 121.223 -0.052 0.000 2.342 455 L HA 0.553 4.893 4.340 0.000 0.000 0.285 455 L C 0.393 177.260 176.870 -0.006 0.000 1.095 455 L CA 0.965 55.770 54.840 -0.059 0.000 0.843 455 L CB 0.322 42.350 42.059 -0.051 0.000 1.201 455 L HN 1.027 nan 8.230 nan 0.000 0.445 456 T N 1.005 115.588 114.554 0.048 0.000 2.865 456 T HA 0.591 4.942 4.350 0.000 0.000 0.294 456 T C 0.248 175.051 174.700 0.170 0.000 1.119 456 T CA -0.615 61.555 62.100 0.116 0.000 1.007 456 T CB 0.953 69.921 68.868 0.167 0.000 1.225 456 T HN 0.702 nan 8.240 nan 0.000 0.515 457 C N 0.788 120.158 119.300 0.117 0.000 2.470 457 C HA 0.607 5.067 4.460 0.000 0.000 0.350 457 C C 1.893 176.940 174.990 0.095 0.000 1.341 457 C CA -0.586 58.490 59.018 0.096 0.000 2.440 457 C CB -0.023 27.748 27.740 0.051 0.000 2.295 457 C HN 0.929 nan 8.230 nan 0.000 0.645 458 E N 0.884 121.116 120.200 0.053 0.000 2.150 458 E HA -0.005 4.345 4.350 0.000 0.000 0.193 458 E C 2.255 178.872 176.600 0.029 0.000 0.985 458 E CA 1.672 58.070 56.400 -0.003 0.000 0.814 458 E CB -0.804 28.895 29.700 -0.003 0.000 0.752 458 E HN 1.006 nan 8.360 nan 0.000 0.466 459 G N 0.853 109.684 108.800 0.051 0.000 2.418 459 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 459 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 459 G C 1.854 176.833 174.900 0.132 0.000 1.158 459 G CA 1.030 46.175 45.100 0.075 0.000 0.771 459 G HN 0.311 nan 8.290 nan 0.000 0.545 460 C N 0.102 119.475 119.300 0.122 0.000 2.432 460 C HA 0.120 4.580 4.460 0.000 0.000 0.280 460 C C 2.684 177.855 174.990 0.302 0.000 1.353 460 C CA 0.912 60.051 59.018 0.202 0.000 1.766 460 C CB -0.525 27.293 27.740 0.130 0.000 1.924 460 C HN 0.588 nan 8.230 nan 0.000 0.509 461 K N 1.593 122.116 120.400 0.204 0.000 2.025 461 K HA -0.122 4.198 4.320 0.000 0.000 0.207 461 K C 2.109 178.886 176.600 0.294 0.000 1.049 461 K CA 1.705 58.130 56.287 0.230 0.000 0.933 461 K CB -0.299 32.136 32.500 -0.109 0.000 0.714 461 K HN 0.382 nan 8.250 nan 0.000 0.438 462 A N 0.536 123.471 122.820 0.191 0.000 1.969 462 A HA -0.104 4.216 4.320 0.000 0.000 0.218 462 A C 1.944 179.635 177.584 0.178 0.000 1.169 462 A CA 0.991 53.125 52.037 0.162 0.000 0.635 462 A CB -0.693 18.373 19.000 0.111 0.000 0.810 462 A HN 0.540 nan 8.150 nan 0.000 0.445 463 F N -0.577 119.439 119.950 0.111 0.000 2.146 463 F HA -0.114 4.413 4.527 0.000 0.000 0.298 463 F C 1.853 177.716 175.800 0.105 0.000 1.096 463 F CA 1.797 59.849 58.000 0.087 0.000 1.275 463 F CB -0.396 38.653 39.000 0.081 0.000 1.008 463 F HN 0.277 nan 8.300 nan 0.000 0.480 464 F N 1.601 121.590 119.950 0.065 0.000 2.075 464 F HA -0.176 4.351 4.527 0.000 0.000 0.297 464 F C 2.469 178.160 175.800 -0.181 0.000 1.113 464 F CA 2.251 60.242 58.000 -0.016 0.000 1.218 464 F CB -0.829 38.263 39.000 0.153 0.000 0.984 464 F HN -0.037 nan 8.300 nan 0.000 0.472 465 K N 0.500 120.824 120.400 -0.126 0.000 2.044 465 K HA -0.217 4.103 4.320 0.000 0.000 0.210 465 K C 2.209 178.632 176.600 -0.294 0.000 1.049 465 K CA 1.943 58.080 56.287 -0.251 0.000 0.927 465 K CB -0.324 32.173 32.500 -0.004 0.000 0.713 465 K HN 0.240 nan 8.250 nan 0.000 0.443 466 R N -0.578 119.770 120.500 -0.253 0.000 2.115 466 R HA 0.043 4.383 4.340 0.000 0.000 0.230 466 R C 2.288 178.385 176.300 -0.338 0.000 1.111 466 R CA 1.050 57.020 56.100 -0.217 0.000 0.976 466 R CB -0.292 29.925 30.300 -0.139 0.000 0.870 466 R HN 0.310 nan 8.270 nan 0.000 0.445 467 A N 0.702 123.097 122.820 -0.709 0.000 1.898 467 A HA -0.115 4.205 4.320 0.000 0.000 0.216 467 A C 2.292 179.439 177.584 -0.728 0.000 1.181 467 A CA 1.581 53.031 52.037 -0.979 0.000 0.620 467 A CB -0.640 17.489 19.000 -1.452 0.000 0.819 467 A HN 0.244 nan 8.150 nan 0.000 0.442 468 V N -1.924 117.610 119.914 -0.633 0.000 2.453 468 V HA -0.138 3.982 4.120 0.000 0.000 0.247 468 V C 1.751 177.701 176.094 -0.241 0.000 1.048 468 V CA 2.335 64.403 62.300 -0.387 0.000 1.049 468 V CB -0.760 30.774 31.823 -0.481 0.000 0.672 468 V HN 0.595 nan 8.190 nan 0.000 0.457 469 E N 1.250 121.309 120.200 -0.235 0.000 2.190 469 E HA 0.222 4.572 4.350 0.000 0.000 0.191 469 E C 1.521 178.044 176.600 -0.127 0.000 0.978 469 E CA 0.509 56.817 56.400 -0.154 0.000 0.839 469 E CB -0.095 29.521 29.700 -0.140 0.000 0.787 469 E HN 0.722 nan 8.360 nan 0.000 0.473 470 G N 0.766 109.500 108.800 -0.109 0.000 2.562 470 G HA2 0.147 4.107 3.960 0.000 0.000 0.275 470 G HA3 0.147 4.107 3.960 0.000 0.000 0.275 470 G C -0.493 174.215 174.900 -0.319 0.000 1.196 470 G CA -0.481 44.486 45.100 -0.221 0.000 0.908 470 G HN -0.086 nan 8.290 nan 0.000 0.524 471 Q N 0.816 120.344 119.800 -0.453 0.000 2.361 471 Q HA 0.329 4.669 4.340 0.000 0.000 0.250 471 Q C -0.079 175.563 176.000 -0.597 0.000 1.023 471 Q CA 0.209 55.786 55.803 -0.376 0.000 0.915 471 Q CB 0.148 28.730 28.738 -0.260 0.000 1.238 471 Q HN 0.589 nan 8.270 nan 0.000 0.451 472 H N 1.148 120.020 119.070 -0.330 0.000 2.906 472 H HA 0.522 5.078 4.556 0.000 0.000 0.337 472 H C -0.607 174.489 175.328 -0.386 0.000 1.257 472 H CA -0.923 54.827 56.048 -0.497 0.000 1.192 472 H CB 1.906 31.060 29.762 -1.012 0.000 1.912 472 H HN 0.351 nan 8.280 nan 0.000 0.573 473 N N 0.658 119.210 118.700 -0.246 0.000 2.732 473 N HA 0.057 4.798 4.740 0.000 0.000 0.230 473 N C -1.856 173.659 175.510 0.008 0.000 1.487 473 N CA -0.200 52.797 53.050 -0.088 0.000 0.765 473 N CB -0.265 38.193 38.487 -0.049 0.000 1.384 473 N HN 0.285 nan 8.380 nan 0.000 0.530 474 Y N 1.281 121.631 120.300 0.083 0.000 2.442 474 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 474 Y C 0.408 176.358 175.900 0.084 0.000 1.129 474 Y CA -0.326 57.827 58.100 0.089 0.000 1.365 474 Y CB 0.742 39.275 38.460 0.122 0.000 1.233 474 Y HN 0.253 nan 8.280 nan 0.000 0.529 475 L N 4.150 125.524 121.223 0.252 0.000 2.562 475 L HA 0.250 4.590 4.340 0.000 0.000 0.266 475 L C -1.071 175.859 176.870 0.100 0.000 0.949 475 L CA -0.713 54.212 54.840 0.142 0.000 0.879 475 L CB 1.364 43.478 42.059 0.092 0.000 1.278 475 L HN 0.784 nan 8.230 nan 0.000 0.404 476 C N 4.817 124.169 119.300 0.087 0.000 2.638 476 C HA 0.069 4.529 4.460 0.000 0.000 0.410 476 C C 1.666 176.646 174.990 -0.018 0.000 1.404 476 C CA -0.089 58.976 59.018 0.078 0.000 1.651 476 C CB -0.332 27.481 27.740 0.123 0.000 2.495 476 C HN 0.907 nan 8.230 nan 0.000 0.606 477 K N 3.502 123.791 120.400 -0.185 0.000 2.515 477 K HA -0.020 4.300 4.320 0.000 0.000 0.196 477 K C -0.062 176.203 176.600 -0.559 0.000 1.038 477 K CA 1.356 57.385 56.287 -0.431 0.000 0.967 477 K CB 0.148 32.245 32.500 -0.671 0.000 0.780 477 K HN 0.813 nan 8.250 nan 0.000 0.483 478 Y N 0.361 120.672 120.300 0.019 0.000 3.246 478 Y HA 0.097 4.647 4.550 0.000 0.000 0.313 478 Y C 1.114 177.022 175.900 0.013 0.000 1.468 478 Y CA -0.877 57.231 58.100 0.013 0.000 0.824 478 Y CB 0.098 38.562 38.460 0.007 0.000 1.144 478 Y HN -0.105 nan 8.280 nan 0.000 0.790 479 E N 0.563 120.898 120.200 0.225 0.000 2.496 479 E HA 0.326 4.676 4.350 0.000 0.000 0.202 479 E C 0.587 177.240 176.600 0.088 0.000 1.021 479 E CA 0.249 56.717 56.400 0.113 0.000 1.015 479 E CB 0.193 29.940 29.700 0.079 0.000 1.102 479 E HN 0.831 nan 8.360 nan 0.000 0.452 480 G N 3.064 111.930 108.800 0.111 0.000 2.283 480 G HA2 -0.348 3.612 3.960 0.000 0.000 0.280 480 G HA3 -0.348 3.612 3.960 0.000 0.000 0.280 480 G C 0.309 175.238 174.900 0.049 0.000 1.029 480 G CA 1.087 46.234 45.100 0.079 0.000 0.840 480 G HN 0.522 nan 8.290 nan 0.000 0.505 481 K N -1.511 118.913 120.400 0.040 0.000 3.257 481 K HA 0.437 4.757 4.320 0.000 0.000 0.196 481 K C 0.294 176.878 176.600 -0.025 0.000 1.089 481 K CA -0.636 55.655 56.287 0.006 0.000 0.959 481 K CB -0.468 32.034 32.500 0.004 0.000 0.719 481 K HN 0.149 nan 8.250 nan 0.000 0.446 482 C N 1.600 120.879 119.300 -0.035 0.000 2.652 482 C HA 0.292 4.752 4.460 0.000 0.000 0.412 482 C C 0.771 175.715 174.990 -0.078 0.000 1.294 482 C CA -0.920 58.041 59.018 -0.094 0.000 2.127 482 C CB -0.374 27.294 27.740 -0.120 0.000 2.691 482 C HN 0.488 nan 8.230 nan 0.000 0.615 483 I N 4.498 125.011 120.570 -0.094 0.000 2.379 483 I HA 0.182 4.352 4.170 0.000 0.000 0.290 483 I C 0.221 176.290 176.117 -0.079 0.000 1.063 483 I CA -0.040 61.215 61.300 -0.075 0.000 1.351 483 I CB -0.249 37.708 38.000 -0.072 0.000 1.410 483 I HN 0.395 nan 8.210 nan 0.000 0.505 484 I N 6.984 127.513 120.570 -0.069 0.000 2.307 484 I HA 0.289 4.459 4.170 0.000 0.000 0.289 484 I C 0.057 176.133 176.117 -0.067 0.000 1.021 484 I CA -0.274 60.979 61.300 -0.078 0.000 1.224 484 I CB 0.783 38.733 38.000 -0.084 0.000 1.376 484 I HN 0.548 nan 8.210 nan 0.000 0.470 485 D N 4.964 125.323 120.400 -0.067 0.000 2.652 485 D HA 0.228 4.868 4.640 0.000 0.000 0.285 485 D C 0.654 176.922 176.300 -0.054 0.000 1.173 485 D CA -0.707 53.261 54.000 -0.053 0.000 0.981 485 D CB 1.245 42.018 40.800 -0.044 0.000 1.440 485 D HN 0.091 nan 8.370 nan 0.000 0.485 486 K N 0.327 120.702 120.400 -0.041 0.000 2.015 486 K HA -0.202 4.118 4.320 0.000 0.000 0.220 486 K C 1.919 178.497 176.600 -0.036 0.000 1.055 486 K CA 2.778 59.044 56.287 -0.035 0.000 0.951 486 K CB -1.031 31.455 32.500 -0.023 0.000 0.725 486 K HN 0.675 nan 8.250 nan 0.000 0.449 487 I N -2.705 117.845 120.570 -0.033 0.000 2.676 487 I HA -0.042 4.128 4.170 0.000 0.000 0.259 487 I C 1.588 177.682 176.117 -0.038 0.000 1.194 487 I CA 1.115 62.397 61.300 -0.030 0.000 1.473 487 I CB -0.079 37.905 38.000 -0.026 0.000 1.096 487 I HN 0.058 nan 8.210 nan 0.000 0.443 488 R N 0.972 121.442 120.500 -0.050 0.000 2.437 488 R HA 0.220 4.560 4.340 0.000 0.000 0.257 488 R C 2.058 178.312 176.300 -0.077 0.000 0.927 488 R CA 0.053 56.116 56.100 -0.061 0.000 1.078 488 R CB 0.074 30.332 30.300 -0.070 0.000 1.161 488 R HN 0.446 nan 8.270 nan 0.000 0.529 489 R N 1.025 121.471 120.500 -0.090 0.000 2.200 489 R HA -0.101 4.240 4.340 0.000 0.000 0.234 489 R C 0.977 177.186 176.300 -0.151 0.000 1.127 489 R CA 1.339 57.357 56.100 -0.136 0.000 0.989 489 R CB -0.186 30.017 30.300 -0.160 0.000 0.869 489 R HN -0.002 nan 8.270 nan 0.000 0.459 490 K N 0.869 121.213 120.400 -0.094 0.000 2.296 490 K HA 0.042 4.362 4.320 0.000 0.000 0.200 490 K C 1.385 177.974 176.600 -0.019 0.000 1.048 490 K CA 1.199 57.452 56.287 -0.057 0.000 0.966 490 K CB -0.046 32.441 32.500 -0.021 0.000 0.754 490 K HN 0.396 nan 8.250 nan 0.000 0.466 491 N N -0.500 118.188 118.700 -0.021 0.000 2.364 491 N HA -0.109 4.631 4.740 0.000 0.000 0.183 491 N C -0.086 175.475 175.510 0.085 0.000 1.022 491 N CA 0.473 53.536 53.050 0.023 0.000 0.883 491 N CB 0.147 38.619 38.487 -0.025 0.000 0.965 491 N HN 0.065 nan 8.380 nan 0.000 0.438 492 C N 0.717 120.036 119.300 0.032 0.000 3.220 492 C HA 0.249 4.709 4.460 0.000 0.000 0.352 492 C C -1.961 173.000 174.990 -0.048 0.000 1.031 492 C CA -1.359 57.700 59.018 0.069 0.000 1.338 492 C CB 0.804 28.630 27.740 0.143 0.000 1.763 492 C HN 0.191 nan 8.230 nan 0.000 0.548 493 P HA -0.019 nan 4.420 nan 0.000 0.226 493 P C 1.371 178.450 177.300 -0.370 0.000 1.153 493 P CA 1.645 64.633 63.100 -0.186 0.000 0.777 493 P CB 0.197 31.875 31.700 -0.036 0.000 0.794 494 A N 0.046 122.698 122.820 -0.279 0.000 1.855 494 A HA -0.157 4.163 4.320 0.000 0.000 0.215 494 A C 2.465 180.034 177.584 -0.025 0.000 1.191 494 A CA 1.723 53.650 52.037 -0.183 0.000 0.613 494 A CB -1.573 17.443 19.000 0.026 0.000 0.829 494 A HN 0.240 nan 8.150 nan 0.000 0.442 495 C N -1.199 118.101 119.300 0.000 0.000 2.446 495 C HA 0.039 4.499 4.460 0.000 0.000 0.279 495 C C 2.740 177.730 174.990 -0.000 0.000 1.366 495 C CA 0.877 59.902 59.018 0.012 0.000 1.763 495 C CB -1.388 26.358 27.740 0.010 0.000 1.929 495 C HN 0.687 nan 8.230 nan 0.000 0.509 496 R N -0.120 120.353 120.500 -0.045 0.000 2.073 496 R HA -0.182 4.158 4.340 0.000 0.000 0.234 496 R C 2.323 178.713 176.300 0.150 0.000 1.134 496 R CA 1.804 57.854 56.100 -0.084 0.000 0.952 496 R CB -0.598 29.460 30.300 -0.402 0.000 0.850 496 R HN 0.568 nan 8.270 nan 0.000 0.433 497 Y N 1.459 121.849 120.300 0.150 0.000 2.224 497 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 497 Y C 2.368 178.370 175.900 0.170 0.000 1.146 497 Y CA 1.819 60.095 58.100 0.293 0.000 1.182 497 Y CB -0.405 38.150 38.460 0.159 0.000 0.983 497 Y HN 0.024 nan 8.280 nan 0.000 0.524 498 R N 0.581 121.118 120.500 0.061 0.000 2.081 498 R HA -0.166 4.174 4.340 0.000 0.000 0.235 498 R C 2.239 178.519 176.300 -0.034 0.000 1.131 498 R CA 1.823 57.885 56.100 -0.063 0.000 0.960 498 R CB -0.150 30.143 30.300 -0.012 0.000 0.856 498 R HN 0.296 nan 8.270 nan 0.000 0.436 499 K N -0.180 120.227 120.400 0.012 0.000 2.097 499 K HA -0.140 4.180 4.320 0.000 0.000 0.206 499 K C 2.222 178.827 176.600 0.009 0.000 1.049 499 K CA 1.550 57.838 56.287 0.002 0.000 0.933 499 K CB -0.154 32.344 32.500 -0.003 0.000 0.717 499 K HN 0.301 nan 8.250 nan 0.000 0.442 500 C N 1.035 120.379 119.300 0.072 0.000 2.413 500 C HA -0.108 4.352 4.460 0.000 0.000 0.276 500 C C 2.601 177.565 174.990 -0.043 0.000 1.236 500 C CA 0.651 59.700 59.018 0.052 0.000 1.735 500 C CB -0.875 27.048 27.740 0.305 0.000 2.031 500 C HN 0.408 nan 8.230 nan 0.000 0.474 501 L N -0.130 121.077 121.223 -0.026 0.000 2.027 501 L HA -0.182 4.158 4.340 0.000 0.000 0.206 501 L C 2.710 179.550 176.870 -0.051 0.000 1.074 501 L CA 1.405 56.217 54.840 -0.048 0.000 0.745 501 L CB -0.866 41.106 42.059 -0.146 0.000 0.898 501 L HN 0.309 nan 8.230 nan 0.000 0.433 502 Q N 0.334 120.103 119.800 -0.051 0.000 1.998 502 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 502 Q C 2.112 178.092 176.000 -0.035 0.000 1.002 502 Q CA 2.408 58.189 55.803 -0.037 0.000 0.858 502 Q CB -0.478 28.241 28.738 -0.030 0.000 0.932 502 Q HN 0.504 nan 8.270 nan 0.000 0.416 503 A N -0.899 121.898 122.820 -0.039 0.000 2.272 503 A HA 0.139 4.459 4.320 0.000 0.000 0.213 503 A C 1.457 179.010 177.584 -0.051 0.000 1.183 503 A CA 1.232 53.244 52.037 -0.042 0.000 0.719 503 A CB -1.097 17.877 19.000 -0.043 0.000 0.771 503 A HN 0.700 nan 8.150 nan 0.000 0.484 504 G N -2.252 106.517 108.800 -0.052 0.000 2.179 504 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 504 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 504 G C 0.258 175.114 174.900 -0.073 0.000 0.977 504 G CA 0.311 45.385 45.100 -0.044 0.000 0.641 504 G HN 0.458 nan 8.290 nan 0.000 0.533 505 M N 0.176 119.669 119.600 -0.179 0.000 2.252 505 M HA 0.308 4.788 4.480 0.000 0.000 0.329 505 M C 0.544 176.712 176.300 -0.220 0.000 1.101 505 M CA 0.754 55.835 55.300 -0.365 0.000 1.117 505 M CB 0.525 32.569 32.600 -0.927 0.000 1.563 505 M HN 0.439 nan 8.290 nan 0.000 0.445 506 N N 1.700 120.389 118.700 -0.018 0.000 2.554 506 N HA 0.176 4.916 4.740 0.000 0.000 0.271 506 N C -0.542 175.151 175.510 0.306 0.000 1.081 506 N CA -0.539 52.669 53.050 0.263 0.000 0.994 506 N CB 0.845 39.424 38.487 0.154 0.000 1.641 506 N HN 0.517 nan 8.380 nan 0.000 0.511 507 L N 1.760 123.148 121.223 0.275 0.000 2.263 507 L HA 0.008 4.348 4.340 0.000 0.000 0.216 507 L C 0.532 177.505 176.870 0.172 0.000 1.111 507 L CA 1.552 56.421 54.840 0.048 0.000 0.773 507 L CB -0.319 41.675 42.059 -0.110 0.000 0.906 507 L HN 0.673 nan 8.230 nan 0.000 0.439 508 E N -0.332 119.960 120.200 0.155 0.000 2.368 508 E HA 0.532 4.882 4.350 0.000 0.000 0.283 508 E C -0.091 176.596 176.600 0.145 0.000 1.476 508 E CA 0.200 56.678 56.400 0.131 0.000 1.786 508 E CB 0.056 29.809 29.700 0.087 0.000 1.518 508 E HN 0.315 nan 8.360 nan 0.000 0.456 509 A N -0.111 122.834 122.820 0.209 0.000 2.599 509 A HA 0.779 5.099 4.320 0.000 0.000 0.290 509 A C -0.844 176.843 177.584 0.171 0.000 1.101 509 A CA -0.924 51.213 52.037 0.167 0.000 0.674 509 A CB 1.413 20.500 19.000 0.146 0.000 1.277 509 A HN 0.162 nan 8.150 nan 0.000 0.419 510 R N 0.000 120.548 120.500 0.081 0.000 0.000 510 R HA 0.000 4.340 4.340 0.000 0.000 0.000 510 R CA 0.000 56.112 56.100 0.020 0.000 0.000 510 R CB 0.000 30.305 30.300 0.008 0.000 0.000 510 R HN 0.000 nan 8.270 nan 0.000 0.000