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 1n7f_1_A DATA FIRST_RESID 668 DATA SEQUENCE AIIYTVELKR YGGPLGITIS GTEEPFDPII ISSLTKGGLA ERTGAIHIGD DATA SEQUENCE RILAINSSSL KGKPLSEAIH LLQMAGETVT LKIKKQ 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 668 A HA 0.000 nan 4.320 nan 0.000 0.244 668 A C 0.000 177.611 177.584 0.044 0.000 1.274 668 A CA 0.000 52.056 52.037 0.032 0.000 0.836 668 A CB 0.000 19.017 19.000 0.028 0.000 0.831 669 I N 3.788 124.393 120.570 0.059 0.000 2.291 669 I HA 0.367 4.537 4.170 0.000 0.000 0.292 669 I C -0.208 175.988 176.117 0.132 0.000 1.064 669 I CA -0.087 61.266 61.300 0.089 0.000 1.269 669 I CB 0.176 38.229 38.000 0.089 0.000 1.418 669 I HN 0.496 nan 8.210 nan 0.000 0.485 670 I N 8.450 129.096 120.570 0.127 0.000 2.465 670 I HA 0.397 4.567 4.170 0.000 0.000 0.291 670 I C -0.651 175.575 176.117 0.182 0.000 1.014 670 I CA -0.814 60.551 61.300 0.108 0.000 1.093 670 I CB 1.883 39.909 38.000 0.043 0.000 1.267 670 I HN 0.477 nan 8.210 nan 0.000 0.431 671 Y N 2.446 122.758 120.300 0.020 0.000 2.644 671 Y HA 0.775 5.325 4.550 -0.000 0.000 0.338 671 Y C -1.056 174.855 175.900 0.019 0.000 1.119 671 Y CA -0.947 57.165 58.100 0.019 0.000 1.060 671 Y CB 1.575 40.048 38.460 0.023 0.000 1.294 671 Y HN 0.305 nan 8.280 nan 0.000 0.472 672 T N 2.541 117.143 114.554 0.080 0.000 2.863 672 T HA 0.618 4.968 4.350 0.000 0.000 0.285 672 T C -1.004 173.751 174.700 0.092 0.000 1.009 672 T CA -0.678 61.408 62.100 -0.023 0.000 0.989 672 T CB 1.470 70.338 68.868 0.001 0.000 1.004 672 T HN 0.972 nan 8.240 nan 0.000 0.455 673 V N 0.409 120.342 119.914 0.031 0.000 2.735 673 V HA 0.750 4.870 4.120 0.000 0.000 0.310 673 V C -0.640 175.474 176.094 0.034 0.000 1.061 673 V CA -0.975 61.377 62.300 0.087 0.000 0.913 673 V CB 2.016 33.919 31.823 0.133 0.000 1.005 673 V HN 0.930 nan 8.190 nan 0.000 0.428 674 E N 3.476 123.698 120.200 0.037 0.000 2.155 674 E HA 0.603 4.953 4.350 0.000 0.000 0.264 674 E C -1.600 175.008 176.600 0.014 0.000 0.886 674 E CA -0.714 55.693 56.400 0.013 0.000 0.752 674 E CB 1.706 31.410 29.700 0.006 0.000 1.133 674 E HN 0.831 nan 8.360 nan 0.000 0.414 675 L N 4.575 125.800 121.223 0.004 0.000 2.296 675 L HA 0.429 4.769 4.340 0.000 0.000 0.286 675 L C 0.009 176.864 176.870 -0.025 0.000 1.023 675 L CA -0.686 54.160 54.840 0.010 0.000 0.812 675 L CB 1.501 43.573 42.059 0.021 0.000 1.223 675 L HN 0.378 nan 8.230 nan 0.000 0.421 676 K N 3.778 124.148 120.400 -0.050 0.000 2.253 676 K HA 0.272 4.592 4.320 0.000 0.000 0.277 676 K C 0.831 177.351 176.600 -0.133 0.000 1.053 676 K CA -0.569 55.593 56.287 -0.209 0.000 0.892 676 K CB 0.752 32.993 32.500 -0.432 0.000 1.102 676 K HN 0.638 nan 8.250 nan 0.000 0.469 677 R N 3.107 123.557 120.500 -0.083 0.000 2.317 677 R HA 0.015 4.355 4.340 0.000 0.000 0.208 677 R C -0.560 175.862 176.300 0.203 0.000 0.914 677 R CA -0.181 55.972 56.100 0.089 0.000 1.060 677 R CB -0.399 29.925 30.300 0.039 0.000 1.015 677 R HN 0.648 nan 8.270 nan 0.000 0.498 678 Y N 1.450 121.746 120.300 -0.007 0.000 3.054 678 Y HA -0.249 4.301 4.550 0.000 0.000 0.210 678 Y C 1.482 177.377 175.900 -0.007 0.000 1.212 678 Y CA 1.097 59.193 58.100 -0.006 0.000 1.118 678 Y CB -2.092 36.365 38.460 -0.005 0.000 1.292 678 Y HN 0.599 nan 8.280 nan 0.000 0.533 679 G N -1.889 106.953 108.800 0.071 0.000 2.189 679 G HA2 -0.117 3.843 3.960 0.000 0.000 0.267 679 G HA3 -0.117 3.843 3.960 0.000 0.000 0.267 679 G C 0.669 175.596 174.900 0.045 0.000 0.975 679 G CA 0.308 45.436 45.100 0.046 0.000 0.644 679 G HN 1.377 nan 8.290 nan 0.000 0.537 680 G N -0.490 108.348 108.800 0.063 0.000 3.016 680 G HA2 0.842 4.802 3.960 0.000 0.000 0.270 680 G HA3 0.842 4.802 3.960 0.000 0.000 0.270 680 G C -2.415 172.505 174.900 0.034 0.000 1.352 680 G CA -0.509 44.618 45.100 0.044 0.000 1.060 680 G HN 0.275 nan 8.290 nan 0.000 0.538 681 P HA 0.244 nan 4.420 nan 0.000 0.276 681 P C 0.793 178.105 177.300 0.020 0.000 1.261 681 P CA -0.512 62.596 63.100 0.014 0.000 0.800 681 P CB 1.644 33.349 31.700 0.008 0.000 1.066 682 L N -0.653 120.577 121.223 0.011 0.000 2.291 682 L HA 0.076 4.416 4.340 0.000 0.000 0.214 682 L C 1.515 178.388 176.870 0.005 0.000 1.120 682 L CA 1.230 56.076 54.840 0.011 0.000 0.799 682 L CB -1.093 40.966 42.059 0.000 0.000 0.925 682 L HN 0.772 nan 8.230 nan 0.000 0.446 683 G N 1.535 110.336 108.800 0.002 0.000 2.248 683 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 683 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 683 G C -0.099 174.796 174.900 -0.008 0.000 1.085 683 G CA 0.380 45.478 45.100 -0.003 0.000 0.845 683 G HN 0.470 nan 8.290 nan 0.000 0.494 684 I N -3.459 117.107 120.570 -0.007 0.000 3.195 684 I HA 0.960 5.130 4.170 0.000 0.000 0.313 684 I C -0.191 175.924 176.117 -0.003 0.000 1.237 684 I CA -0.747 60.548 61.300 -0.007 0.000 0.963 684 I CB 2.289 40.282 38.000 -0.011 0.000 1.278 684 I HN 0.373 nan 8.210 nan 0.000 0.460 685 T N 1.220 115.774 114.554 -0.001 0.000 2.876 685 T HA 0.779 5.129 4.350 0.000 0.000 0.289 685 T C -0.445 174.256 174.700 0.002 0.000 1.014 685 T CA -0.636 61.465 62.100 0.001 0.000 0.986 685 T CB 1.712 70.582 68.868 0.003 0.000 1.021 685 T HN 0.809 nan 8.240 nan 0.000 0.458 686 I N -0.623 119.948 120.570 0.001 0.000 2.693 686 I HA 0.873 5.043 4.170 0.000 0.000 0.303 686 I C -0.639 175.480 176.117 0.003 0.000 1.025 686 I CA -0.943 60.358 61.300 0.002 0.000 1.086 686 I CB 2.374 40.373 38.000 -0.002 0.000 1.268 686 I HN 0.571 nan 8.210 nan 0.000 0.440 687 S N 1.892 117.595 115.700 0.005 0.000 2.542 687 S HA 0.982 5.452 4.470 0.000 0.000 0.293 687 S C -0.210 174.394 174.600 0.005 0.000 1.089 687 S CA -0.474 57.729 58.200 0.006 0.000 0.961 687 S CB 1.925 65.130 63.200 0.008 0.000 1.062 687 S HN 1.234 nan 8.310 nan 0.000 0.483 688 G N 0.606 109.409 108.800 0.005 0.000 2.349 688 G HA2 0.592 4.552 3.960 0.000 0.000 0.294 688 G HA3 0.592 4.552 3.960 0.000 0.000 0.294 688 G C -0.890 174.011 174.900 0.003 0.000 1.380 688 G CA -0.056 45.046 45.100 0.004 0.000 0.811 688 G HN 0.880 nan 8.290 nan 0.000 0.519 689 T N -2.805 111.750 114.554 0.001 0.000 2.807 689 T HA 0.660 5.010 4.350 0.000 0.000 0.277 689 T C -0.077 174.618 174.700 -0.008 0.000 1.006 689 T CA -0.436 61.664 62.100 0.000 0.000 1.006 689 T CB 2.339 71.211 68.868 0.006 0.000 1.274 689 T HN 0.256 nan 8.240 nan 0.000 0.569 690 E N -0.089 120.105 120.200 -0.009 0.000 2.465 690 E HA 0.143 4.493 4.350 0.000 0.000 0.191 690 E C -0.007 176.579 176.600 -0.022 0.000 1.053 690 E CA 0.075 56.464 56.400 -0.019 0.000 0.869 690 E CB 0.148 29.838 29.700 -0.016 0.000 0.977 690 E HN 0.684 nan 8.360 nan 0.000 0.483 691 E N 1.684 121.878 120.200 -0.009 0.000 2.104 691 E HA 0.074 4.424 4.350 0.000 0.000 0.278 691 E C -1.896 174.692 176.600 -0.021 0.000 1.127 691 E CA -2.104 54.298 56.400 0.004 0.000 0.897 691 E CB 1.062 30.779 29.700 0.029 0.000 1.043 691 E HN -0.174 nan 8.360 nan 0.000 0.410 692 P HA -0.248 nan 4.420 nan 0.000 0.222 692 P C 0.336 177.452 177.300 -0.307 0.000 1.147 692 P CA 1.730 64.688 63.100 -0.237 0.000 0.958 692 P CB -0.054 31.451 31.700 -0.325 0.000 0.788 693 F N -2.215 117.734 119.950 -0.002 0.000 2.773 693 F HA 0.073 4.600 4.527 0.000 0.000 0.304 693 F C 0.833 176.633 175.800 -0.001 0.000 1.129 693 F CA -0.060 57.940 58.000 -0.001 0.000 1.378 693 F CB -0.569 38.431 39.000 -0.001 0.000 1.095 693 F HN -0.181 nan 8.300 nan 0.000 0.565 694 D N 2.387 122.854 120.400 0.111 0.000 2.382 694 D HA 0.085 4.725 4.640 0.000 0.000 0.245 694 D C -1.947 174.384 176.300 0.051 0.000 1.120 694 D CA -1.431 52.613 54.000 0.074 0.000 0.890 694 D CB 0.483 41.308 40.800 0.042 0.000 1.201 694 D HN -0.002 nan 8.370 nan 0.000 0.433 695 P HA 0.230 nan 4.420 nan 0.000 0.274 695 P C -0.403 176.908 177.300 0.018 0.000 1.231 695 P CA -0.276 62.844 63.100 0.034 0.000 0.790 695 P CB 0.967 32.688 31.700 0.036 0.000 0.951 696 I N 3.080 123.655 120.570 0.009 0.000 2.312 696 I HA 0.357 4.527 4.170 0.000 0.000 0.290 696 I C 0.429 176.548 176.117 0.004 0.000 1.008 696 I CA -0.651 60.650 61.300 0.002 0.000 1.226 696 I CB 0.710 38.706 38.000 -0.007 0.000 1.371 696 I HN 0.135 nan 8.210 nan 0.000 0.468 697 I N 6.419 126.993 120.570 0.008 0.000 2.693 697 I HA 0.420 4.590 4.170 0.000 0.000 0.303 697 I C -0.099 176.025 176.117 0.012 0.000 1.025 697 I CA -0.879 60.428 61.300 0.012 0.000 1.086 697 I CB 2.443 40.454 38.000 0.018 0.000 1.268 697 I HN 0.352 nan 8.210 nan 0.000 0.440 698 I N 3.640 124.220 120.570 0.016 0.000 2.421 698 I HA 0.021 4.191 4.170 0.000 0.000 0.291 698 I C 1.183 177.313 176.117 0.022 0.000 1.089 698 I CA 0.269 61.579 61.300 0.016 0.000 1.354 698 I CB 1.000 39.012 38.000 0.021 0.000 1.413 698 I HN 0.762 nan 8.210 nan 0.000 0.513 699 S N 3.091 118.801 115.700 0.016 0.000 2.486 699 S HA 0.111 4.581 4.470 0.000 0.000 0.220 699 S C 0.610 175.221 174.600 0.019 0.000 1.011 699 S CA 0.091 58.302 58.200 0.018 0.000 0.921 699 S CB 0.141 63.350 63.200 0.014 0.000 0.785 699 S HN 0.703 nan 8.310 nan 0.000 0.517 700 S N 0.128 115.837 115.700 0.015 0.000 2.587 700 S HA 0.688 5.158 4.470 0.000 0.000 0.269 700 S C -1.611 172.993 174.600 0.007 0.000 1.154 700 S CA -1.126 57.082 58.200 0.014 0.000 0.824 700 S CB 0.878 64.085 63.200 0.011 0.000 1.118 700 S HN 0.266 nan 8.310 nan 0.000 0.462 701 L N 1.679 122.904 121.223 0.005 0.000 2.385 701 L HA 0.527 4.867 4.340 0.000 0.000 0.273 701 L C -0.236 176.632 176.870 -0.003 0.000 0.990 701 L CA -0.782 54.054 54.840 -0.006 0.000 0.821 701 L CB 2.301 44.350 42.059 -0.017 0.000 1.279 701 L HN 0.777 nan 8.230 nan 0.000 0.412 702 T N 2.658 117.209 114.554 -0.006 0.000 2.870 702 T HA 0.058 4.408 4.350 0.000 0.000 0.300 702 T C 0.393 175.091 174.700 -0.005 0.000 0.989 702 T CA -0.245 61.853 62.100 -0.004 0.000 1.139 702 T CB 0.566 69.432 68.868 -0.004 0.000 0.920 702 T HN 0.252 nan 8.240 nan 0.000 0.537 703 K N 2.204 122.603 120.400 -0.002 0.000 2.472 703 K HA 0.125 4.445 4.320 0.000 0.000 0.280 703 K C 1.393 177.990 176.600 -0.006 0.000 1.028 703 K CA 0.877 57.162 56.287 -0.002 0.000 1.045 703 K CB -0.007 32.493 32.500 -0.000 0.000 0.902 703 K HN 0.990 nan 8.250 nan 0.000 0.478 704 G N 2.791 111.586 108.800 -0.008 0.000 2.162 704 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 704 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 704 G C 0.556 175.446 174.900 -0.016 0.000 0.976 704 G CA 0.427 45.519 45.100 -0.013 0.000 0.655 704 G HN 0.895 nan 8.290 nan 0.000 0.533 705 G N -1.098 107.694 108.800 -0.013 0.000 2.621 705 G HA2 0.562 4.522 3.960 0.000 0.000 0.271 705 G HA3 0.562 4.522 3.960 0.000 0.000 0.271 705 G C 1.177 176.069 174.900 -0.013 0.000 1.236 705 G CA 0.096 45.189 45.100 -0.011 0.000 0.958 705 G HN 0.864 nan 8.290 nan 0.000 0.512 706 L N 0.944 122.166 121.223 -0.001 0.000 1.989 706 L HA -0.072 4.268 4.340 0.000 0.000 0.211 706 L C 3.018 179.887 176.870 -0.001 0.000 1.071 706 L CA 2.972 57.819 54.840 0.011 0.000 0.749 706 L CB -0.834 41.253 42.059 0.047 0.000 0.890 706 L HN 0.579 nan 8.230 nan 0.000 0.431 707 A N -0.911 121.900 122.820 -0.015 0.000 1.883 707 A HA -0.307 4.013 4.320 0.000 0.000 0.217 707 A C 2.348 179.886 177.584 -0.077 0.000 1.186 707 A CA 2.055 54.065 52.037 -0.046 0.000 0.624 707 A CB -0.838 18.129 19.000 -0.055 0.000 0.822 707 A HN 0.650 nan 8.150 nan 0.000 0.444 708 E N -0.570 119.596 120.200 -0.057 0.000 2.047 708 E HA -0.187 4.163 4.350 0.000 0.000 0.191 708 E C 2.305 178.887 176.600 -0.030 0.000 0.987 708 E CA 1.001 57.371 56.400 -0.051 0.000 0.799 708 E CB -0.089 29.596 29.700 -0.025 0.000 0.752 708 E HN 0.583 nan 8.360 nan 0.000 0.449 709 R N -0.313 120.174 120.500 -0.022 0.000 2.120 709 R HA -0.096 4.244 4.340 0.000 0.000 0.234 709 R C 2.596 178.892 176.300 -0.006 0.000 1.123 709 R CA 1.776 57.867 56.100 -0.015 0.000 0.975 709 R CB -0.293 29.993 30.300 -0.025 0.000 0.866 709 R HN 0.351 nan 8.270 nan 0.000 0.446 710 T N -3.517 111.034 114.554 -0.005 0.000 2.978 710 T HA 0.083 4.433 4.350 0.000 0.000 0.262 710 T C 1.553 176.261 174.700 0.013 0.000 1.063 710 T CA 0.739 62.846 62.100 0.012 0.000 1.140 710 T CB 0.128 69.011 68.868 0.025 0.000 0.886 710 T HN 0.371 nan 8.240 nan 0.000 0.470 711 G N 1.049 109.836 108.800 -0.023 0.000 2.160 711 G HA2 -0.139 3.821 3.960 0.000 0.000 0.251 711 G HA3 -0.139 3.821 3.960 0.000 0.000 0.251 711 G C 0.942 175.854 174.900 0.019 0.000 1.008 711 G CA 0.281 45.378 45.100 -0.005 0.000 0.724 711 G HN 1.086 nan 8.290 nan 0.000 0.514 712 A N -0.658 122.150 122.820 -0.021 0.000 1.970 712 A HA 0.605 4.925 4.320 0.000 0.000 0.216 712 A C 1.324 178.987 177.584 0.132 0.000 1.170 712 A CA 1.543 53.627 52.037 0.077 0.000 0.645 712 A CB -0.127 18.922 19.000 0.081 0.000 0.816 712 A HN 1.624 nan 8.150 nan 0.000 0.447 713 I N -4.748 115.762 120.570 -0.100 0.000 2.969 713 I HA 0.764 4.934 4.170 0.000 0.000 0.307 713 I C -1.097 174.785 176.117 -0.392 0.000 1.149 713 I CA -1.151 60.135 61.300 -0.022 0.000 1.008 713 I CB 1.893 39.895 38.000 0.003 0.000 1.232 713 I HN 0.084 nan 8.210 nan 0.000 0.435 714 H N 2.233 121.351 119.070 0.080 0.000 2.985 714 H HA 0.579 5.135 4.556 0.000 0.000 0.360 714 H C -0.711 174.642 175.328 0.042 0.000 1.221 714 H CA -0.735 55.345 56.048 0.054 0.000 1.121 714 H CB 1.829 31.623 29.762 0.052 0.000 1.854 714 H HN 0.536 nan 8.280 nan 0.000 0.551 715 I N 1.448 122.112 120.570 0.157 0.000 2.752 715 I HA 0.105 4.275 4.170 0.000 0.000 0.289 715 I C 1.322 177.492 176.117 0.089 0.000 1.197 715 I CA 1.758 63.113 61.300 0.092 0.000 1.432 715 I CB 0.079 38.121 38.000 0.071 0.000 1.359 715 I HN 1.054 nan 8.210 nan 0.000 0.571 716 G N 4.008 112.846 108.800 0.063 0.000 2.279 716 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 716 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 716 G C 0.067 175.000 174.900 0.056 0.000 1.015 716 G CA -0.419 44.714 45.100 0.054 0.000 0.621 716 G HN 0.578 nan 8.290 nan 0.000 0.506 717 D N 1.487 121.931 120.400 0.074 0.000 2.472 717 D HA 0.405 5.045 4.640 0.000 0.000 0.237 717 D C 1.013 177.331 176.300 0.030 0.000 1.141 717 D CA 0.387 54.427 54.000 0.067 0.000 0.875 717 D CB 0.445 41.297 40.800 0.087 0.000 1.192 717 D HN 0.428 nan 8.370 nan 0.000 0.450 718 R N 1.816 122.325 120.500 0.016 0.000 2.368 718 R HA 0.494 4.834 4.340 0.000 0.000 0.302 718 R C -0.111 176.175 176.300 -0.024 0.000 1.002 718 R CA -0.734 55.367 56.100 0.002 0.000 0.929 718 R CB 1.299 31.605 30.300 0.010 0.000 1.073 718 R HN 0.356 nan 8.270 nan 0.000 0.464 719 I N 4.647 125.203 120.570 -0.024 0.000 2.304 719 I HA 0.056 4.226 4.170 0.000 0.000 0.291 719 I C 1.151 177.248 176.117 -0.034 0.000 1.018 719 I CA -0.097 61.178 61.300 -0.042 0.000 1.260 719 I CB 1.105 39.084 38.000 -0.034 0.000 1.390 719 I HN 0.559 nan 8.210 nan 0.000 0.475 720 L N 5.947 127.143 121.223 -0.045 0.000 2.307 720 L HA 0.373 4.713 4.340 0.000 0.000 0.211 720 L C 0.850 177.703 176.870 -0.028 0.000 1.099 720 L CA 0.287 55.110 54.840 -0.029 0.000 0.816 720 L CB -0.044 41.998 42.059 -0.029 0.000 0.952 720 L HN 0.720 nan 8.230 nan 0.000 0.455 721 A N 0.013 122.810 122.820 -0.038 0.000 2.605 721 A HA 0.724 5.044 4.320 0.000 0.000 0.294 721 A C -1.412 176.151 177.584 -0.036 0.000 1.062 721 A CA -0.393 51.625 52.037 -0.032 0.000 0.682 721 A CB 1.387 20.370 19.000 -0.027 0.000 1.278 721 A HN 0.004 nan 8.150 nan 0.000 0.410 722 I N 1.105 121.659 120.570 -0.027 0.000 2.499 722 I HA 0.331 4.501 4.170 0.000 0.000 0.288 722 I C 0.086 176.188 176.117 -0.024 0.000 1.048 722 I CA -0.535 60.748 61.300 -0.028 0.000 1.062 722 I CB 1.826 39.811 38.000 -0.024 0.000 1.238 722 I HN 0.913 nan 8.210 nan 0.000 0.426 723 N N 4.298 122.982 118.700 -0.026 0.000 2.727 723 N HA -0.291 4.449 4.740 0.000 0.000 0.249 723 N C 0.733 176.232 175.510 -0.018 0.000 1.048 723 N CA 0.689 53.725 53.050 -0.023 0.000 0.714 723 N CB -0.436 38.035 38.487 -0.026 0.000 0.959 723 N HN 0.989 nan 8.380 nan 0.000 0.544 724 S N -4.538 111.152 115.700 -0.017 0.000 2.691 724 S HA -0.243 4.227 4.470 0.000 0.000 0.262 724 S C 0.084 174.678 174.600 -0.010 0.000 1.284 724 S CA 1.166 59.359 58.200 -0.013 0.000 1.372 724 S CB -1.429 61.765 63.200 -0.010 0.000 1.693 724 S HN 0.404 nan 8.310 nan 0.000 0.647 725 S N 2.206 117.900 115.700 -0.010 0.000 2.430 725 S HA 0.616 5.086 4.470 0.000 0.000 0.289 725 S C 0.043 174.637 174.600 -0.011 0.000 1.143 725 S CA 0.236 58.432 58.200 -0.007 0.000 1.067 725 S CB 1.497 64.696 63.200 -0.000 0.000 0.964 725 S HN 0.723 nan 8.310 nan 0.000 0.485 726 S N 2.830 118.523 115.700 -0.011 0.000 2.562 726 S HA 0.217 4.687 4.470 0.000 0.000 0.281 726 S C 0.785 175.371 174.600 -0.023 0.000 1.333 726 S CA -0.492 57.700 58.200 -0.014 0.000 1.052 726 S CB 0.050 63.245 63.200 -0.008 0.000 0.884 726 S HN 0.682 nan 8.310 nan 0.000 0.506 727 L N 3.175 124.382 121.223 -0.026 0.000 2.728 727 L HA 0.299 4.639 4.340 0.000 0.000 0.238 727 L C 1.028 177.864 176.870 -0.056 0.000 1.143 727 L CA -0.122 54.694 54.840 -0.040 0.000 0.937 727 L CB -0.184 41.856 42.059 -0.031 0.000 1.225 727 L HN 0.624 nan 8.230 nan 0.000 0.507 728 K N 1.545 121.924 120.400 -0.036 0.000 2.419 728 K HA 0.133 4.453 4.320 0.000 0.000 0.282 728 K C 1.101 177.606 176.600 -0.158 0.000 1.056 728 K CA 0.890 57.164 56.287 -0.021 0.000 1.035 728 K CB 0.252 32.780 32.500 0.047 0.000 0.921 728 K HN 0.247 nan 8.250 nan 0.000 0.472 729 G N 3.416 111.985 108.800 -0.384 0.000 2.179 729 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 729 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 729 G C -0.463 174.119 174.900 -0.530 0.000 1.010 729 G CA 0.235 44.735 45.100 -1.000 0.000 0.736 729 G HN 0.536 nan 8.290 nan 0.000 0.513 730 K N 0.585 120.811 120.400 -0.290 0.000 2.207 730 K HA 0.544 4.864 4.320 0.000 0.000 0.255 730 K C -2.230 174.291 176.600 -0.132 0.000 0.941 730 K CA -2.081 54.100 56.287 -0.178 0.000 0.825 730 K CB 2.652 35.086 32.500 -0.109 0.000 1.119 730 K HN 0.153 nan 8.250 nan 0.000 0.430 731 P HA 0.079 nan 4.420 nan 0.000 0.274 731 P C 0.872 178.147 177.300 -0.041 0.000 1.246 731 P CA -0.578 62.482 63.100 -0.067 0.000 0.795 731 P CB 0.836 32.501 31.700 -0.059 0.000 1.006 732 L N 2.228 123.435 121.223 -0.026 0.000 2.127 732 L HA -0.214 4.126 4.340 0.000 0.000 0.211 732 L C 2.436 179.302 176.870 -0.005 0.000 1.089 732 L CA 2.647 57.479 54.840 -0.013 0.000 0.757 732 L CB -1.438 40.616 42.059 -0.007 0.000 0.899 732 L HN 0.478 nan 8.230 nan 0.000 0.434 733 S N -1.297 114.398 115.700 -0.008 0.000 2.400 733 S HA -0.245 4.225 4.470 0.000 0.000 0.232 733 S C 1.887 176.500 174.600 0.022 0.000 1.025 733 S CA 1.124 59.325 58.200 0.003 0.000 0.993 733 S CB -0.602 62.591 63.200 -0.013 0.000 0.808 733 S HN 0.636 nan 8.310 nan 0.000 0.478 734 E N 2.514 122.717 120.200 0.004 0.000 2.072 734 E HA 0.070 4.420 4.350 0.000 0.000 0.191 734 E C 2.056 178.688 176.600 0.052 0.000 0.985 734 E CA 1.332 57.746 56.400 0.023 0.000 0.801 734 E CB -0.901 28.788 29.700 -0.017 0.000 0.750 734 E HN 0.543 nan 8.360 nan 0.000 0.452 735 A N 0.669 123.500 122.820 0.019 0.000 1.902 735 A HA -0.132 4.188 4.320 0.000 0.000 0.217 735 A C 2.377 179.973 177.584 0.019 0.000 1.181 735 A CA 1.572 53.615 52.037 0.011 0.000 0.623 735 A CB -0.744 18.254 19.000 -0.003 0.000 0.818 735 A HN 0.374 nan 8.150 nan 0.000 0.443 736 I N -1.500 119.088 120.570 0.029 0.000 2.226 736 I HA -0.263 3.907 4.170 0.000 0.000 0.245 736 I C 2.502 178.646 176.117 0.044 0.000 1.100 736 I CA 1.784 63.100 61.300 0.028 0.000 1.374 736 I CB -0.448 37.571 38.000 0.030 0.000 1.057 736 I HN 0.538 nan 8.210 nan 0.000 0.413 737 H N 1.201 120.260 119.070 -0.019 0.000 2.352 737 H HA -0.155 4.401 4.556 0.000 0.000 0.299 737 H C 2.113 177.431 175.328 -0.017 0.000 1.097 737 H CA 1.824 57.861 56.048 -0.018 0.000 1.311 737 H CB -0.122 29.628 29.762 -0.019 0.000 1.377 737 H HN 0.185 nan 8.280 nan 0.000 0.504 738 L N -0.492 120.717 121.223 -0.023 0.000 2.056 738 L HA -0.156 4.184 4.340 0.000 0.000 0.207 738 L C 2.519 179.337 176.870 -0.088 0.000 1.078 738 L CA 0.988 55.785 54.840 -0.072 0.000 0.749 738 L CB -0.375 41.677 42.059 -0.011 0.000 0.901 738 L HN 0.296 nan 8.230 nan 0.000 0.433 739 L N -0.708 120.481 121.223 -0.056 0.000 2.131 739 L HA -0.235 4.105 4.340 0.000 0.000 0.210 739 L C 2.580 179.411 176.870 -0.065 0.000 1.092 739 L CA 1.180 55.991 54.840 -0.049 0.000 0.759 739 L CB -0.442 41.600 42.059 -0.028 0.000 0.903 739 L HN 0.362 nan 8.230 nan 0.000 0.435 740 Q N -0.719 119.027 119.800 -0.090 0.000 2.364 740 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 740 Q C 1.651 177.583 176.000 -0.114 0.000 0.970 740 Q CA 0.992 56.739 55.803 -0.094 0.000 0.888 740 Q CB 0.011 28.687 28.738 -0.103 0.000 0.951 740 Q HN 0.573 nan 8.270 nan 0.000 0.469 741 M N -0.170 119.345 119.600 -0.143 0.000 2.404 741 M HA 0.244 4.724 4.480 0.000 0.000 0.271 741 M C 0.013 176.264 176.300 -0.081 0.000 1.128 741 M CA -0.486 54.740 55.300 -0.124 0.000 0.982 741 M CB 0.737 33.238 32.600 -0.165 0.000 1.445 741 M HN -0.037 nan 8.290 nan 0.000 0.495 742 A N 0.976 123.755 122.820 -0.068 0.000 2.511 742 A HA 0.528 4.848 4.320 0.000 0.000 0.242 742 A C 0.780 178.337 177.584 -0.045 0.000 1.069 742 A CA 0.225 52.232 52.037 -0.051 0.000 0.763 742 A CB -0.029 18.946 19.000 -0.042 0.000 1.001 742 A HN 0.485 nan 8.150 nan 0.000 0.498 743 G N 0.091 108.865 108.800 -0.043 0.000 2.543 743 G HA2 0.391 4.351 3.960 0.000 0.000 0.267 743 G HA3 0.391 4.351 3.960 0.000 0.000 0.267 743 G C 0.690 175.562 174.900 -0.047 0.000 1.406 743 G CA 0.416 45.490 45.100 -0.042 0.000 1.048 743 G HN 0.728 nan 8.290 nan 0.000 0.548 744 E N -0.605 119.562 120.200 -0.055 0.000 2.160 744 E HA -0.061 4.289 4.350 0.000 0.000 0.195 744 E C 1.313 177.857 176.600 -0.093 0.000 0.991 744 E CA 1.428 57.782 56.400 -0.076 0.000 0.810 744 E CB -0.358 29.287 29.700 -0.091 0.000 0.742 744 E HN 0.485 nan 8.360 nan 0.000 0.466 745 T N -1.934 112.575 114.554 -0.075 0.000 2.824 745 T HA 0.653 5.003 4.350 0.000 0.000 0.282 745 T C -0.525 174.147 174.700 -0.047 0.000 0.993 745 T CA -1.004 61.054 62.100 -0.069 0.000 0.967 745 T CB 1.812 70.639 68.868 -0.068 0.000 0.960 745 T HN -0.139 nan 8.240 nan 0.000 0.441 746 V N 3.131 123.023 119.914 -0.037 0.000 2.540 746 V HA 0.571 4.691 4.120 0.000 0.000 0.302 746 V C 0.220 176.300 176.094 -0.024 0.000 1.035 746 V CA -0.716 61.566 62.300 -0.030 0.000 0.873 746 V CB 2.022 33.829 31.823 -0.026 0.000 0.992 746 V HN 1.117 nan 8.190 nan 0.000 0.428 747 T N 6.448 120.987 114.554 -0.025 0.000 2.794 747 T HA 0.726 5.076 4.350 0.000 0.000 0.280 747 T C -0.510 174.170 174.700 -0.033 0.000 0.987 747 T CA -0.274 61.812 62.100 -0.023 0.000 0.993 747 T CB 0.793 69.649 68.868 -0.020 0.000 0.939 747 T HN 0.383 nan 8.240 nan 0.000 0.449 748 L N 2.942 124.138 121.223 -0.044 0.000 2.381 748 L HA 0.543 4.883 4.340 0.000 0.000 0.274 748 L C -0.026 176.774 176.870 -0.115 0.000 0.988 748 L CA -0.947 53.851 54.840 -0.070 0.000 0.824 748 L CB 2.107 44.123 42.059 -0.071 0.000 1.263 748 L HN 0.416 nan 8.230 nan 0.000 0.410 749 K N 4.261 124.593 120.400 -0.113 0.000 2.248 749 K HA 0.515 4.835 4.320 0.000 0.000 0.281 749 K C -0.966 175.513 176.600 -0.201 0.000 1.054 749 K CA -0.532 55.668 56.287 -0.146 0.000 0.903 749 K CB 0.854 33.305 32.500 -0.082 0.000 1.077 749 K HN 0.423 nan 8.250 nan 0.000 0.474 750 I N 4.105 124.452 120.570 -0.373 0.000 2.441 750 I HA 0.286 4.456 4.170 0.000 0.000 0.295 750 I C -0.274 175.695 176.117 -0.247 0.000 0.994 750 I CA -0.694 60.372 61.300 -0.390 0.000 1.144 750 I CB 1.533 39.091 38.000 -0.737 0.000 1.314 750 I HN 0.644 nan 8.210 nan 0.000 0.445 751 K N 5.686 126.030 120.400 -0.093 0.000 2.358 751 K HA 0.324 4.644 4.320 0.000 0.000 0.260 751 K C -0.465 176.161 176.600 0.043 0.000 0.956 751 K CA -0.712 55.572 56.287 -0.005 0.000 0.834 751 K CB 1.146 33.648 32.500 0.003 0.000 1.102 751 K HN 0.326 nan 8.250 nan 0.000 0.431 752 K N 3.134 123.592 120.400 0.097 0.000 2.355 752 K HA -0.012 4.308 4.320 0.000 0.000 0.270 752 K C 0.390 177.027 176.600 0.062 0.000 1.003 752 K CA 0.028 56.378 56.287 0.104 0.000 0.957 752 K CB 0.946 33.517 32.500 0.117 0.000 0.939 752 K HN 0.764 nan 8.250 nan 0.000 0.482 753 Q N 0.000 119.832 119.800 0.053 0.000 2.315 753 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 753 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 753 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 753 Q HN 0.000 nan 8.270 nan 0.000 0.481