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 1t3j_1_A DATA FIRST_RESID 674 DATA SEQUENCE ATTFARLCQQ VDMTQKHLEE EIARLSKEID QLEKMQNNSK LLRNKAVQLE DATA SEQUENCE SELENFSKQF LH 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 674 A HA 0.000 nan 4.320 nan 0.000 0.244 674 A C 0.000 177.609 177.584 0.041 0.000 1.274 674 A CA 0.000 52.057 52.037 0.033 0.000 0.836 674 A CB 0.000 19.017 19.000 0.028 0.000 0.831 675 T N -1.201 113.391 114.554 0.064 0.000 2.860 675 T HA 0.415 4.765 4.350 0.000 0.000 0.299 675 T C 1.199 175.953 174.700 0.089 0.000 1.045 675 T CA 0.928 63.078 62.100 0.082 0.000 1.071 675 T CB 0.920 69.858 68.868 0.116 0.000 0.985 675 T HN 0.231 nan 8.240 nan 0.000 0.537 676 T N 1.207 115.812 114.554 0.084 0.000 2.699 676 T HA -0.123 4.227 4.350 0.000 0.000 0.268 676 T C 1.240 175.981 174.700 0.068 0.000 1.036 676 T CA 1.841 63.979 62.100 0.062 0.000 1.147 676 T CB -0.703 68.203 68.868 0.063 0.000 0.862 676 T HN 0.625 nan 8.240 nan 0.000 0.446 677 F N 1.999 121.949 119.950 -0.001 0.000 2.043 677 F HA -0.147 4.380 4.527 0.000 0.000 0.297 677 F C 2.480 178.280 175.800 -0.000 0.000 1.121 677 F CA 1.478 59.478 58.000 -0.000 0.000 1.199 677 F CB -0.708 38.292 39.000 0.000 0.000 0.968 677 F HN 0.153 nan 8.300 nan 0.000 0.478 678 A N 0.262 123.172 122.820 0.150 0.000 1.933 678 A HA -0.173 4.147 4.320 0.000 0.000 0.218 678 A C 2.261 179.821 177.584 -0.040 0.000 1.175 678 A CA 1.670 53.740 52.037 0.055 0.000 0.628 678 A CB -0.713 18.357 19.000 0.116 0.000 0.814 678 A HN 0.483 nan 8.150 nan 0.000 0.444 679 R N -0.529 119.958 120.500 -0.023 0.000 2.091 679 R HA -0.049 4.291 4.340 0.000 0.000 0.238 679 R C 2.021 178.274 176.300 -0.078 0.000 1.136 679 R CA 1.544 57.622 56.100 -0.036 0.000 0.959 679 R CB -0.506 29.784 30.300 -0.017 0.000 0.856 679 R HN 0.494 nan 8.270 nan 0.000 0.437 680 L N -0.358 120.791 121.223 -0.124 0.000 2.093 680 L HA -0.210 4.130 4.340 0.000 0.000 0.208 680 L C 2.569 179.315 176.870 -0.207 0.000 1.085 680 L CA 0.786 55.530 54.840 -0.161 0.000 0.755 680 L CB -0.388 41.559 42.059 -0.188 0.000 0.904 680 L HN 0.364 nan 8.230 nan 0.000 0.435 681 C N -0.374 118.749 119.300 -0.295 0.000 2.413 681 C HA -0.224 4.236 4.460 0.000 0.000 0.276 681 C C 2.942 177.854 174.990 -0.130 0.000 1.248 681 C CA 1.422 60.284 59.018 -0.260 0.000 1.742 681 C CB -0.615 26.966 27.740 -0.265 0.000 2.017 681 C HN 0.581 nan 8.230 nan 0.000 0.481 682 Q N -0.005 119.738 119.800 -0.095 0.000 2.083 682 Q HA -0.209 4.131 4.340 0.000 0.000 0.198 682 Q C 2.199 178.167 176.000 -0.053 0.000 0.969 682 Q CA 1.568 57.338 55.803 -0.056 0.000 0.838 682 Q CB -0.217 28.498 28.738 -0.038 0.000 0.900 682 Q HN 0.677 nan 8.270 nan 0.000 0.436 683 Q N -0.359 119.404 119.800 -0.062 0.000 2.061 683 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 683 Q C 2.226 178.195 176.000 -0.051 0.000 0.984 683 Q CA 1.862 57.633 55.803 -0.054 0.000 0.846 683 Q CB -0.016 28.688 28.738 -0.056 0.000 0.902 683 Q HN 0.279 nan 8.270 nan 0.000 0.421 684 V N 1.037 120.912 119.914 -0.065 0.000 2.407 684 V HA -0.273 3.847 4.120 0.000 0.000 0.248 684 V C 1.653 177.725 176.094 -0.036 0.000 1.055 684 V CA 2.152 64.419 62.300 -0.054 0.000 1.049 684 V CB -0.484 31.293 31.823 -0.077 0.000 0.662 684 V HN 0.404 nan 8.190 nan 0.000 0.455 685 D N -0.904 119.473 120.400 -0.039 0.000 2.117 685 D HA -0.161 4.479 4.640 0.000 0.000 0.198 685 D C 2.221 178.517 176.300 -0.006 0.000 0.982 685 D CA 1.303 55.290 54.000 -0.021 0.000 0.828 685 D CB -0.067 40.719 40.800 -0.023 0.000 0.967 685 D HN 0.317 nan 8.370 nan 0.000 0.464 686 M N -0.512 119.081 119.600 -0.011 0.000 2.132 686 M HA -0.121 4.359 4.480 0.000 0.000 0.263 686 M C 2.083 178.395 176.300 0.021 0.000 1.065 686 M CA 1.284 56.584 55.300 0.000 0.000 1.122 686 M CB -0.075 32.515 32.600 -0.018 0.000 1.365 686 M HN 0.021 nan 8.290 nan 0.000 0.411 687 T N -0.344 114.213 114.554 0.006 0.000 2.746 687 T HA -0.158 4.192 4.350 0.000 0.000 0.267 687 T C 1.859 176.597 174.700 0.063 0.000 1.039 687 T CA 0.960 63.077 62.100 0.028 0.000 1.142 687 T CB -0.164 68.704 68.868 0.000 0.000 0.866 687 T HN 0.321 nan 8.240 nan 0.000 0.444 688 Q N 1.191 121.010 119.800 0.031 0.000 2.050 688 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 688 Q C 2.359 178.381 176.000 0.037 0.000 0.980 688 Q CA 1.541 57.360 55.803 0.027 0.000 0.840 688 Q CB -0.233 28.510 28.738 0.009 0.000 0.898 688 Q HN 0.516 nan 8.270 nan 0.000 0.424 689 K N -0.433 119.991 120.400 0.041 0.000 2.032 689 K HA -0.199 4.121 4.320 0.000 0.000 0.209 689 K C 2.160 178.798 176.600 0.064 0.000 1.048 689 K CA 1.341 57.653 56.287 0.041 0.000 0.927 689 K CB -0.429 32.094 32.500 0.039 0.000 0.712 689 K HN 0.384 nan 8.250 nan 0.000 0.441 690 H N 1.215 120.279 119.070 -0.010 0.000 2.353 690 H HA -0.094 4.462 4.556 0.000 0.000 0.300 690 H C 2.040 177.363 175.328 -0.008 0.000 1.090 690 H CA 1.502 57.545 56.048 -0.008 0.000 1.327 690 H CB -0.008 29.749 29.762 -0.009 0.000 1.383 690 H HN 0.106 nan 8.280 nan 0.000 0.508 691 L N 0.594 121.832 121.223 0.025 0.000 2.017 691 L HA -0.170 4.170 4.340 0.000 0.000 0.208 691 L C 2.728 179.552 176.870 -0.077 0.000 1.073 691 L CA 1.448 56.262 54.840 -0.045 0.000 0.745 691 L CB -0.435 41.639 42.059 0.025 0.000 0.894 691 L HN 0.330 nan 8.230 nan 0.000 0.432 692 E N 0.121 120.296 120.200 -0.041 0.000 2.058 692 E HA -0.262 4.088 4.350 0.000 0.000 0.194 692 E C 2.100 178.665 176.600 -0.058 0.000 0.997 692 E CA 1.578 57.956 56.400 -0.038 0.000 0.801 692 E CB -0.079 29.611 29.700 -0.018 0.000 0.746 692 E HN 0.540 nan 8.360 nan 0.000 0.450 693 E N 0.481 120.635 120.200 -0.077 0.000 2.072 693 E HA -0.178 4.172 4.350 0.000 0.000 0.191 693 E C 2.103 178.631 176.600 -0.120 0.000 0.985 693 E CA 0.720 57.069 56.400 -0.085 0.000 0.801 693 E CB 0.056 29.708 29.700 -0.079 0.000 0.750 693 E HN 0.165 nan 8.360 nan 0.000 0.452 694 E N 0.797 120.877 120.200 -0.200 0.000 2.038 694 E HA -0.190 4.160 4.350 0.000 0.000 0.195 694 E C 2.197 178.734 176.600 -0.104 0.000 1.000 694 E CA 0.981 57.266 56.400 -0.192 0.000 0.803 694 E CB -0.262 29.279 29.700 -0.264 0.000 0.750 694 E HN 0.362 nan 8.360 nan 0.000 0.448 695 I N 0.916 121.436 120.570 -0.085 0.000 2.286 695 I HA -0.249 3.921 4.170 0.000 0.000 0.248 695 I C 2.449 178.542 176.117 -0.041 0.000 1.115 695 I CA 0.995 62.264 61.300 -0.051 0.000 1.392 695 I CB -0.330 37.647 38.000 -0.039 0.000 1.065 695 I HN -0.001 nan 8.210 nan 0.000 0.418 696 A N 0.745 123.538 122.820 -0.044 0.000 1.872 696 A HA -0.200 4.120 4.320 0.000 0.000 0.214 696 A C 2.468 180.033 177.584 -0.032 0.000 1.187 696 A CA 1.404 53.421 52.037 -0.033 0.000 0.614 696 A CB -0.561 18.421 19.000 -0.031 0.000 0.826 696 A HN 0.299 nan 8.150 nan 0.000 0.442 697 R N -0.440 120.036 120.500 -0.040 0.000 2.081 697 R HA -0.042 4.298 4.340 0.000 0.000 0.235 697 R C 1.982 178.265 176.300 -0.029 0.000 1.131 697 R CA 1.443 57.522 56.100 -0.034 0.000 0.960 697 R CB -0.378 29.897 30.300 -0.042 0.000 0.856 697 R HN 0.519 nan 8.270 nan 0.000 0.436 698 L N 0.060 121.263 121.223 -0.034 0.000 2.083 698 L HA -0.146 4.195 4.340 0.000 0.000 0.209 698 L C 2.443 179.301 176.870 -0.020 0.000 1.083 698 L CA 1.167 55.992 54.840 -0.026 0.000 0.752 698 L CB -0.213 41.828 42.059 -0.029 0.000 0.899 698 L HN 0.199 nan 8.230 nan 0.000 0.433 699 S N -0.512 115.176 115.700 -0.021 0.000 2.368 699 S HA -0.201 4.269 4.470 0.000 0.000 0.224 699 S C 1.974 176.566 174.600 -0.014 0.000 1.029 699 S CA 1.215 59.406 58.200 -0.016 0.000 0.988 699 S CB -0.133 63.058 63.200 -0.016 0.000 0.838 699 S HN 0.321 nan 8.310 nan 0.000 0.462 700 K N 1.338 121.729 120.400 -0.015 0.000 2.026 700 K HA -0.138 4.182 4.320 0.000 0.000 0.208 700 K C 1.858 178.451 176.600 -0.011 0.000 1.048 700 K CA 1.498 57.777 56.287 -0.012 0.000 0.929 700 K CB -0.218 32.274 32.500 -0.013 0.000 0.713 700 K HN 0.369 nan 8.250 nan 0.000 0.439 701 E N 0.517 120.710 120.200 -0.012 0.000 2.118 701 E HA -0.178 4.172 4.350 0.000 0.000 0.195 701 E C 2.096 178.691 176.600 -0.009 0.000 0.992 701 E CA 1.316 57.710 56.400 -0.011 0.000 0.804 701 E CB -0.105 29.588 29.700 -0.012 0.000 0.741 701 E HN 0.372 nan 8.360 nan 0.000 0.458 702 I N 1.224 121.788 120.570 -0.010 0.000 2.252 702 I HA -0.245 3.925 4.170 0.000 0.000 0.245 702 I C 1.827 177.940 176.117 -0.007 0.000 1.102 702 I CA 0.908 62.203 61.300 -0.008 0.000 1.385 702 I CB -0.123 37.872 38.000 -0.009 0.000 1.064 702 I HN 0.030 nan 8.210 nan 0.000 0.414 703 D N 0.589 120.985 120.400 -0.007 0.000 2.097 703 D HA -0.187 4.453 4.640 0.000 0.000 0.195 703 D C 2.287 178.584 176.300 -0.006 0.000 0.989 703 D CA 1.237 55.233 54.000 -0.006 0.000 0.827 703 D CB -0.253 40.543 40.800 -0.007 0.000 0.966 703 D HN 0.407 nan 8.370 nan 0.000 0.456 704 Q N -0.045 119.751 119.800 -0.006 0.000 2.096 704 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 704 Q C 2.491 178.488 176.000 -0.005 0.000 0.982 704 Q CA 0.781 56.581 55.803 -0.005 0.000 0.850 704 Q CB -0.131 28.604 28.738 -0.006 0.000 0.901 704 Q HN 0.325 nan 8.270 nan 0.000 0.422 705 L N 0.506 121.726 121.223 -0.005 0.000 2.156 705 L HA -0.139 4.201 4.340 0.000 0.000 0.208 705 L C 2.520 179.387 176.870 -0.004 0.000 1.095 705 L CA 0.659 55.496 54.840 -0.004 0.000 0.770 705 L CB -0.264 41.792 42.059 -0.005 0.000 0.914 705 L HN 0.183 nan 8.230 nan 0.000 0.439 706 E N 0.626 120.824 120.200 -0.004 0.000 2.077 706 E HA -0.251 4.099 4.350 0.000 0.000 0.193 706 E C 2.094 178.692 176.600 -0.003 0.000 0.989 706 E CA 1.203 57.601 56.400 -0.004 0.000 0.800 706 E CB 0.042 29.740 29.700 -0.004 0.000 0.746 706 E HN 0.344 nan 8.360 nan 0.000 0.452 707 K N 0.073 120.471 120.400 -0.004 0.000 2.026 707 K HA -0.117 4.203 4.320 0.000 0.000 0.208 707 K C 2.302 178.900 176.600 -0.003 0.000 1.048 707 K CA 1.503 57.788 56.287 -0.003 0.000 0.929 707 K CB -0.103 32.395 32.500 -0.004 0.000 0.713 707 K HN 0.077 nan 8.250 nan 0.000 0.439 708 M N 0.468 120.066 119.600 -0.003 0.000 2.213 708 M HA -0.203 4.277 4.480 0.000 0.000 0.263 708 M C 2.421 178.719 176.300 -0.003 0.000 1.062 708 M CA 1.581 56.880 55.300 -0.003 0.000 1.105 708 M CB -0.198 32.400 32.600 -0.003 0.000 1.385 708 M HN 0.292 nan 8.290 nan 0.000 0.417 709 Q N 0.358 120.156 119.800 -0.003 0.000 2.083 709 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 709 Q C 1.705 177.703 176.000 -0.002 0.000 0.969 709 Q CA 1.119 56.920 55.803 -0.002 0.000 0.838 709 Q CB 0.133 28.870 28.738 -0.002 0.000 0.900 709 Q HN 0.492 nan 8.270 nan 0.000 0.436 710 N N 0.882 119.581 118.700 -0.002 0.000 2.120 710 N HA -0.125 4.615 4.740 0.000 0.000 0.188 710 N C 1.357 176.866 175.510 -0.002 0.000 1.024 710 N CA 1.025 54.074 53.050 -0.002 0.000 0.852 710 N CB -0.394 38.092 38.487 -0.002 0.000 1.003 710 N HN 0.256 nan 8.380 nan 0.000 0.424 711 N N 0.509 119.208 118.700 -0.002 0.000 2.166 711 N HA -0.028 4.712 4.740 0.000 0.000 0.186 711 N C 1.645 177.154 175.510 -0.002 0.000 1.019 711 N CA 0.745 53.794 53.050 -0.003 0.000 0.856 711 N CB -0.388 38.098 38.487 -0.003 0.000 0.993 711 N HN 0.113 nan 8.380 nan 0.000 0.426 712 S N 0.807 116.505 115.700 -0.002 0.000 2.402 712 S HA 0.000 4.470 4.470 0.000 0.000 0.229 712 S C 1.720 176.319 174.600 -0.002 0.000 1.021 712 S CA 0.871 59.069 58.200 -0.002 0.000 0.974 712 S CB 0.056 63.255 63.200 -0.002 0.000 0.800 712 S HN 0.374 nan 8.310 nan 0.000 0.484 713 K N 0.534 120.933 120.400 -0.002 0.000 2.155 713 K HA 0.040 4.360 4.320 0.000 0.000 0.203 713 K C 1.909 178.508 176.600 -0.001 0.000 1.052 713 K CA 0.595 56.882 56.287 -0.001 0.000 0.948 713 K CB -0.210 32.289 32.500 -0.001 0.000 0.728 713 K HN 0.146 nan 8.250 nan 0.000 0.448 714 L N 1.262 122.484 121.223 -0.002 0.000 1.994 714 L HA -0.150 4.191 4.340 0.000 0.000 0.208 714 L C 1.980 178.849 176.870 -0.002 0.000 1.071 714 L CA 1.541 56.380 54.840 -0.002 0.000 0.745 714 L CB -0.367 41.691 42.059 -0.002 0.000 0.892 714 L HN 0.122 nan 8.230 nan 0.000 0.431 715 L N -0.966 120.255 121.223 -0.002 0.000 2.042 715 L HA -0.245 4.095 4.340 0.000 0.000 0.210 715 L C 2.713 179.581 176.870 -0.003 0.000 1.076 715 L CA 1.659 56.497 54.840 -0.003 0.000 0.749 715 L CB -0.577 41.480 42.059 -0.004 0.000 0.893 715 L HN 0.310 nan 8.230 nan 0.000 0.432 716 R N 0.655 121.154 120.500 -0.002 0.000 2.096 716 R HA -0.153 4.187 4.340 0.000 0.000 0.235 716 R C 1.783 178.083 176.300 -0.001 0.000 1.127 716 R CA 1.997 58.096 56.100 -0.001 0.000 0.968 716 R CB -0.450 29.849 30.300 -0.001 0.000 0.861 716 R HN 0.410 nan 8.270 nan 0.000 0.440 717 N N 0.014 118.714 118.700 -0.000 0.000 2.188 717 N HA -0.139 4.601 4.740 0.000 0.000 0.184 717 N C 1.504 177.014 175.510 0.000 0.000 1.018 717 N CA 1.078 54.128 53.050 0.000 0.000 0.858 717 N CB -0.063 38.424 38.487 0.000 0.000 0.989 717 N HN 0.244 nan 8.380 nan 0.000 0.426 718 K N 1.309 121.708 120.400 -0.001 0.000 2.002 718 K HA -0.115 4.205 4.320 0.000 0.000 0.209 718 K C 2.083 178.682 176.600 -0.002 0.000 1.048 718 K CA 1.334 57.620 56.287 -0.002 0.000 0.930 718 K CB -0.133 32.365 32.500 -0.003 0.000 0.714 718 K HN 0.099 nan 8.250 nan 0.000 0.438 719 A N 0.662 123.481 122.820 -0.003 0.000 1.940 719 A HA -0.132 4.188 4.320 0.000 0.000 0.219 719 A C 2.240 179.825 177.584 0.000 0.000 1.176 719 A CA 1.717 53.752 52.037 -0.003 0.000 0.631 719 A CB -0.621 18.377 19.000 -0.003 0.000 0.814 719 A HN 0.213 nan 8.150 nan 0.000 0.446 720 V N -0.042 119.873 119.914 0.002 0.000 2.427 720 V HA -0.267 3.853 4.120 0.000 0.000 0.248 720 V C 2.707 178.805 176.094 0.006 0.000 1.051 720 V CA 2.169 64.472 62.300 0.004 0.000 1.048 720 V CB -0.622 31.203 31.823 0.004 0.000 0.666 720 V HN 0.772 nan 8.190 nan 0.000 0.456 721 Q N -0.618 119.185 119.800 0.005 0.000 2.050 721 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 721 Q C 2.311 178.317 176.000 0.010 0.000 0.980 721 Q CA 1.684 57.491 55.803 0.008 0.000 0.840 721 Q CB -0.165 28.577 28.738 0.006 0.000 0.898 721 Q HN 0.449 nan 8.270 nan 0.000 0.424 722 L N 1.639 122.864 121.223 0.004 0.000 2.079 722 L HA -0.197 4.143 4.340 0.000 0.000 0.210 722 L C 2.292 179.165 176.870 0.006 0.000 1.081 722 L CA 2.052 56.892 54.840 -0.000 0.000 0.752 722 L CB -0.886 41.168 42.059 -0.009 0.000 0.896 722 L HN 0.385 nan 8.230 nan 0.000 0.433 723 E N -1.108 119.097 120.200 0.008 0.000 2.106 723 E HA -0.174 4.176 4.350 0.000 0.000 0.192 723 E C 2.131 178.746 176.600 0.025 0.000 0.984 723 E CA 1.207 57.616 56.400 0.015 0.000 0.806 723 E CB 0.092 29.799 29.700 0.012 0.000 0.750 723 E HN 0.599 nan 8.360 nan 0.000 0.458 724 S N -0.199 115.515 115.700 0.023 0.000 2.461 724 S HA -0.066 4.404 4.470 0.000 0.000 0.228 724 S C 1.723 176.350 174.600 0.045 0.000 1.005 724 S CA 0.690 58.906 58.200 0.028 0.000 0.942 724 S CB -0.013 63.199 63.200 0.020 0.000 0.776 724 S HN 0.258 nan 8.310 nan 0.000 0.514 725 E N 0.999 121.227 120.200 0.046 0.000 2.107 725 E HA 0.070 4.420 4.350 0.000 0.000 0.191 725 E C 1.994 178.660 176.600 0.111 0.000 0.982 725 E CA 0.708 57.149 56.400 0.069 0.000 0.809 725 E CB -0.213 29.515 29.700 0.046 0.000 0.756 725 E HN 0.409 nan 8.360 nan 0.000 0.459 726 L N 1.427 122.698 121.223 0.080 0.000 2.012 726 L HA -0.241 4.099 4.340 0.000 0.000 0.210 726 L C 2.619 179.596 176.870 0.179 0.000 1.073 726 L CA 1.859 56.763 54.840 0.107 0.000 0.748 726 L CB -0.486 41.604 42.059 0.051 0.000 0.891 726 L HN 0.285 nan 8.230 nan 0.000 0.431 727 E N -0.961 119.306 120.200 0.111 0.000 2.150 727 E HA -0.227 4.123 4.350 0.000 0.000 0.193 727 E C 1.567 178.219 176.600 0.087 0.000 0.985 727 E CA 1.144 57.594 56.400 0.084 0.000 0.814 727 E CB -0.282 29.437 29.700 0.032 0.000 0.752 727 E HN 0.494 nan 8.360 nan 0.000 0.466 728 N N 0.444 119.210 118.700 0.109 0.000 2.188 728 N HA -0.114 4.626 4.740 0.000 0.000 0.184 728 N C 1.553 177.157 175.510 0.158 0.000 1.018 728 N CA 1.011 54.119 53.050 0.097 0.000 0.858 728 N CB -0.480 38.064 38.487 0.095 0.000 0.989 728 N HN 0.238 nan 8.380 nan 0.000 0.426 729 F N 1.603 121.627 119.950 0.123 0.000 2.102 729 F HA -0.148 4.379 4.527 0.000 0.000 0.298 729 F C 2.691 178.672 175.800 0.301 0.000 1.105 729 F CA 1.381 59.525 58.000 0.240 0.000 1.239 729 F CB -0.471 38.612 39.000 0.140 0.000 0.991 729 F HN -0.052 nan 8.300 nan 0.000 0.474 730 S N 0.417 116.293 115.700 0.292 0.000 2.368 730 S HA -0.249 4.221 4.470 0.000 0.000 0.224 730 S C 2.104 176.787 174.600 0.138 0.000 1.029 730 S CA 1.609 59.944 58.200 0.226 0.000 0.988 730 S CB -0.568 62.782 63.200 0.250 0.000 0.838 730 S HN 0.617 nan 8.310 nan 0.000 0.462 731 K N 0.617 121.022 120.400 0.009 0.000 2.209 731 K HA -0.078 4.242 4.320 0.000 0.000 0.204 731 K C 2.273 178.839 176.600 -0.056 0.000 1.048 731 K CA 1.586 57.822 56.287 -0.086 0.000 0.940 731 K CB -0.332 32.091 32.500 -0.128 0.000 0.729 731 K HN 0.528 nan 8.250 nan 0.000 0.451 732 Q N -0.258 119.467 119.800 -0.125 0.000 2.165 732 Q HA 0.003 4.343 4.340 0.000 0.000 0.197 732 Q C 1.074 176.786 176.000 -0.479 0.000 0.952 732 Q CA 0.928 56.532 55.803 -0.332 0.000 0.848 732 Q CB 0.107 28.554 28.738 -0.485 0.000 0.931 732 Q HN 0.458 nan 8.270 nan 0.000 0.470 733 F N -0.430 119.331 119.950 -0.314 0.000 2.746 733 F HA 0.210 4.737 4.527 0.000 0.000 0.297 733 F C 1.216 176.934 175.800 -0.137 0.000 1.113 733 F CA 0.259 58.081 58.000 -0.297 0.000 1.367 733 F CB 0.682 39.330 39.000 -0.586 0.000 1.111 733 F HN 0.015 nan 8.300 nan 0.000 0.590 734 L N -1.771 119.518 121.223 0.110 0.000 2.966 734 L HA 0.292 4.632 4.340 0.000 0.000 0.262 734 L C -0.424 176.389 176.870 -0.096 0.000 1.165 734 L CA -0.006 54.872 54.840 0.063 0.000 0.978 734 L CB 0.029 42.157 42.059 0.116 0.000 1.337 734 L HN 0.034 nan 8.230 nan 0.000 0.563 735 H N 0.000 119.054 119.070 -0.027 0.000 0.000 735 H HA 0.000 4.556 4.556 0.000 0.000 0.000 735 H CA 0.000 56.031 56.048 -0.028 0.000 0.000 735 H CB 0.000 29.748 29.762 -0.023 0.000 0.000 735 H HN 0.000 nan 8.280 nan 0.000 0.000