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_B 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 0.000 177.599 177.584 0.024 0.000 1.274 668 A CA 0.000 52.048 52.037 0.018 0.000 0.836 668 A CB 0.000 19.010 19.000 0.016 0.000 0.831 669 I N 3.410 124.001 120.570 0.036 0.000 2.382 669 I HA 0.497 4.667 4.170 -0.000 0.000 0.286 669 I C -0.641 175.539 176.117 0.104 0.000 1.002 669 I CA -0.425 60.906 61.300 0.052 0.000 1.135 669 I CB 1.465 39.483 38.000 0.030 0.000 1.288 669 I HN 0.543 nan 8.210 nan 0.000 0.448 670 I N 7.222 127.861 120.570 0.115 0.000 2.569 670 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 670 I C -0.949 175.304 176.117 0.227 0.000 1.028 670 I CA -0.803 60.582 61.300 0.141 0.000 1.082 670 I CB 2.006 40.041 38.000 0.058 0.000 1.264 670 I HN 0.512 nan 8.210 nan 0.000 0.429 671 Y N 1.813 122.117 120.300 0.007 0.000 2.625 671 Y HA 0.750 5.300 4.550 0.000 0.000 0.338 671 Y C -1.245 174.661 175.900 0.010 0.000 1.123 671 Y CA -0.892 57.213 58.100 0.009 0.000 1.046 671 Y CB 1.667 40.135 38.460 0.014 0.000 1.299 671 Y HN 0.334 nan 8.280 nan 0.000 0.464 672 T N 2.209 116.735 114.554 -0.047 0.000 2.841 672 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 672 T C -1.320 173.336 174.700 -0.075 0.000 1.000 672 T CA -0.703 61.310 62.100 -0.146 0.000 0.977 672 T CB 1.712 70.547 68.868 -0.056 0.000 0.979 672 T HN 0.591 nan 8.240 nan 0.000 0.446 673 V N 2.603 122.442 119.914 -0.126 0.000 2.487 673 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 673 V C -0.147 175.928 176.094 -0.032 0.000 1.028 673 V CA -0.856 61.425 62.300 -0.031 0.000 0.860 673 V CB 1.803 33.614 31.823 -0.020 0.000 0.991 673 V HN 0.900 nan 8.190 nan 0.000 0.427 674 E N 5.057 125.253 120.200 -0.006 0.000 2.113 674 E HA 0.607 4.957 4.350 -0.000 0.000 0.273 674 E C -1.578 175.020 176.600 -0.003 0.000 0.924 674 E CA -0.519 55.873 56.400 -0.014 0.000 0.764 674 E CB 1.228 30.920 29.700 -0.013 0.000 1.104 674 E HN 0.619 nan 8.360 nan 0.000 0.406 675 L N 4.334 125.552 121.223 -0.008 0.000 2.334 675 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 675 L C -0.286 176.586 176.870 0.002 0.000 1.014 675 L CA -1.190 53.655 54.840 0.009 0.000 0.815 675 L CB 1.623 43.688 42.059 0.011 0.000 1.268 675 L HN 0.381 nan 8.230 nan 0.000 0.428 676 K N 3.639 124.059 120.400 0.034 0.000 2.296 676 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 676 K C 0.532 177.234 176.600 0.170 0.000 1.088 676 K CA -0.376 55.906 56.287 -0.008 0.000 0.980 676 K CB 0.755 33.218 32.500 -0.061 0.000 1.430 676 K HN 0.614 nan 8.250 nan 0.000 0.441 677 R N 0.674 121.236 120.500 0.104 0.000 2.275 677 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 677 R C 0.073 176.549 176.300 0.294 0.000 0.989 677 R CA 0.115 56.315 56.100 0.168 0.000 1.016 677 R CB -0.695 29.647 30.300 0.069 0.000 0.918 677 R HN 0.360 nan 8.270 nan 0.000 0.473 678 Y N 0.194 120.487 120.300 -0.011 0.000 2.836 678 Y HA -0.401 4.149 4.550 -0.000 0.000 0.470 678 Y C 1.919 177.813 175.900 -0.010 0.000 1.156 678 Y CA 1.748 59.842 58.100 -0.010 0.000 2.676 678 Y CB -1.867 36.588 38.460 -0.008 0.000 1.184 678 Y HN 0.252 nan 8.280 nan 0.000 0.622 679 G N -0.254 108.671 108.800 0.209 0.000 2.850 679 G HA2 0.448 4.407 3.960 -0.000 0.000 0.211 679 G HA3 0.448 4.407 3.960 -0.000 0.000 0.211 679 G C 0.672 175.612 174.900 0.066 0.000 1.124 679 G CA 0.521 45.679 45.100 0.097 0.000 0.769 679 G HN 0.825 nan 8.290 nan 0.000 0.535 680 G N 0.553 109.397 108.800 0.074 0.000 2.557 680 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 680 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 680 G C -2.242 172.681 174.900 0.038 0.000 1.237 680 G CA -0.948 44.175 45.100 0.039 0.000 0.978 680 G HN 0.092 nan 8.290 nan 0.000 0.498 681 P HA 0.223 nan 4.420 nan 0.000 0.276 681 P C 0.626 177.936 177.300 0.017 0.000 1.252 681 P CA -0.517 62.593 63.100 0.016 0.000 0.802 681 P CB 1.666 33.370 31.700 0.008 0.000 1.035 682 L N -0.402 120.827 121.223 0.011 0.000 2.341 682 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 682 L C 1.562 178.432 176.870 0.001 0.000 1.115 682 L CA 1.083 55.928 54.840 0.008 0.000 0.820 682 L CB -0.938 41.121 42.059 -0.000 0.000 0.944 682 L HN 0.754 nan 8.230 nan 0.000 0.452 683 G N 1.241 110.040 108.800 -0.001 0.000 2.204 683 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 683 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 683 G C -0.149 174.746 174.900 -0.008 0.000 1.062 683 G CA -0.117 44.981 45.100 -0.004 0.000 0.798 683 G HN 0.268 nan 8.290 nan 0.000 0.496 684 I N -0.096 120.470 120.570 -0.006 0.000 2.608 684 I HA 0.540 4.709 4.170 -0.000 0.000 0.295 684 I C -0.133 175.982 176.117 -0.003 0.000 1.049 684 I CA -0.869 60.427 61.300 -0.007 0.000 1.063 684 I CB 2.591 40.585 38.000 -0.011 0.000 1.248 684 I HN 0.038 nan 8.210 nan 0.000 0.424 685 T N 6.163 120.716 114.554 -0.001 0.000 2.809 685 T HA 0.594 4.943 4.350 -0.000 0.000 0.284 685 T C -0.305 174.397 174.700 0.004 0.000 0.992 685 T CA -0.406 61.695 62.100 0.002 0.000 0.957 685 T CB 1.094 69.964 68.868 0.004 0.000 0.942 685 T HN 0.448 nan 8.240 nan 0.000 0.439 686 I N -0.112 120.460 120.570 0.003 0.000 2.707 686 I HA 0.900 5.070 4.170 -0.000 0.000 0.309 686 I C -0.330 175.792 176.117 0.008 0.000 1.001 686 I CA -0.673 60.630 61.300 0.005 0.000 1.129 686 I CB 2.050 40.050 38.000 0.001 0.000 1.308 686 I HN 0.379 nan 8.210 nan 0.000 0.466 687 S N 1.460 117.166 115.700 0.010 0.000 2.570 687 S HA 0.966 5.436 4.470 -0.000 0.000 0.286 687 S C -0.296 174.312 174.600 0.014 0.000 1.099 687 S CA -0.469 57.738 58.200 0.012 0.000 0.913 687 S CB 1.932 65.140 63.200 0.013 0.000 1.085 687 S HN 1.262 nan 8.310 nan 0.000 0.480 688 G N 0.682 109.491 108.800 0.015 0.000 2.338 688 G HA2 0.525 4.485 3.960 -0.000 0.000 0.295 688 G HA3 0.525 4.485 3.960 -0.000 0.000 0.295 688 G C -0.770 174.142 174.900 0.020 0.000 1.461 688 G CA -0.088 45.023 45.100 0.018 0.000 0.817 688 G HN 0.850 nan 8.290 nan 0.000 0.556 689 T N -2.406 112.163 114.554 0.025 0.000 2.870 689 T HA 0.655 5.005 4.350 -0.000 0.000 0.277 689 T C 0.140 174.858 174.700 0.029 0.000 1.000 689 T CA -0.385 61.731 62.100 0.026 0.000 0.982 689 T CB 2.196 71.081 68.868 0.029 0.000 1.249 689 T HN 0.269 nan 8.240 nan 0.000 0.589 690 E N -0.142 120.075 120.200 0.029 0.000 2.463 690 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 690 E C -0.364 176.262 176.600 0.043 0.000 1.041 690 E CA 0.052 56.470 56.400 0.030 0.000 0.879 690 E CB 0.164 29.878 29.700 0.023 0.000 0.997 690 E HN 0.563 nan 8.360 nan 0.000 0.478 691 E N 2.152 122.383 120.200 0.052 0.000 2.129 691 E HA 0.043 4.392 4.350 -0.000 0.000 0.283 691 E C -1.429 175.240 176.600 0.116 0.000 1.080 691 E CA -1.992 54.453 56.400 0.076 0.000 0.867 691 E CB 1.043 30.784 29.700 0.068 0.000 1.056 691 E HN -0.063 nan 8.360 nan 0.000 0.404 692 P HA -0.238 nan 4.420 nan 0.000 0.218 692 P C 0.878 178.275 177.300 0.160 0.000 1.154 692 P CA 1.460 64.655 63.100 0.159 0.000 0.872 692 P CB 0.056 31.885 31.700 0.215 0.000 0.790 693 F N -0.162 119.790 119.950 0.004 0.000 2.502 693 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 693 F C 1.085 176.887 175.800 0.004 0.000 1.111 693 F CA 0.281 58.283 58.000 0.004 0.000 1.445 693 F CB -1.114 37.888 39.000 0.003 0.000 1.081 693 F HN -0.137 nan 8.300 nan 0.000 0.558 694 D N 2.109 122.607 120.400 0.163 0.000 2.414 694 D HA 0.077 4.717 4.640 -0.000 0.000 0.242 694 D C -2.002 174.326 176.300 0.046 0.000 1.129 694 D CA -1.282 52.773 54.000 0.091 0.000 0.885 694 D CB 0.211 41.054 40.800 0.071 0.000 1.198 694 D HN 0.034 nan 8.370 nan 0.000 0.437 695 P HA 0.186 nan 4.420 nan 0.000 0.275 695 P C -0.507 176.801 177.300 0.013 0.000 1.228 695 P CA -0.471 62.637 63.100 0.014 0.000 0.786 695 P CB 1.053 32.763 31.700 0.017 0.000 0.927 696 I N 4.183 124.756 120.570 0.004 0.000 2.315 696 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 696 I C 0.881 177.001 176.117 0.004 0.000 1.006 696 I CA -0.721 60.582 61.300 0.004 0.000 1.265 696 I CB 0.506 38.505 38.000 -0.002 0.000 1.387 696 I HN 0.390 nan 8.210 nan 0.000 0.475 697 I N 4.146 124.722 120.570 0.009 0.000 2.957 697 I HA 0.597 4.767 4.170 -0.000 0.000 0.310 697 I C -0.542 175.583 176.117 0.013 0.000 1.063 697 I CA -1.020 60.288 61.300 0.013 0.000 1.033 697 I CB 2.311 40.323 38.000 0.020 0.000 1.230 697 I HN 0.226 nan 8.210 nan 0.000 0.447 698 I N 3.331 123.912 120.570 0.018 0.000 2.322 698 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 698 I C 1.100 177.231 176.117 0.023 0.000 1.060 698 I CA 0.015 61.326 61.300 0.018 0.000 1.309 698 I CB 1.518 39.532 38.000 0.024 0.000 1.415 698 I HN 0.849 nan 8.210 nan 0.000 0.492 699 S N 2.971 118.681 115.700 0.017 0.000 2.483 699 S HA 0.145 4.615 4.470 -0.000 0.000 0.221 699 S C 0.623 175.233 174.600 0.017 0.000 1.030 699 S CA 0.117 58.328 58.200 0.018 0.000 0.925 699 S CB 0.151 63.359 63.200 0.015 0.000 0.795 699 S HN 0.675 nan 8.310 nan 0.000 0.511 700 S N 0.054 115.761 115.700 0.012 0.000 2.588 700 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 700 S C -1.555 173.047 174.600 0.003 0.000 1.157 700 S CA -1.105 57.101 58.200 0.009 0.000 0.824 700 S CB 1.005 64.210 63.200 0.008 0.000 1.126 700 S HN 0.278 nan 8.310 nan 0.000 0.464 701 L N 1.361 122.584 121.223 -0.000 0.000 2.386 701 L HA 0.548 4.887 4.340 -0.000 0.000 0.271 701 L C -0.274 176.592 176.870 -0.007 0.000 0.993 701 L CA -0.809 54.026 54.840 -0.008 0.000 0.819 701 L CB 2.428 44.475 42.059 -0.019 0.000 1.294 701 L HN 0.767 nan 8.230 nan 0.000 0.414 702 T N 2.131 116.680 114.554 -0.007 0.000 2.834 702 T HA 0.032 4.382 4.350 -0.000 0.000 0.298 702 T C 0.210 174.906 174.700 -0.008 0.000 0.966 702 T CA -0.048 62.049 62.100 -0.006 0.000 1.141 702 T CB 0.400 69.265 68.868 -0.005 0.000 0.905 702 T HN 0.388 nan 8.240 nan 0.000 0.535 703 K N 2.348 122.744 120.400 -0.006 0.000 2.472 703 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 703 K C 1.343 177.938 176.600 -0.008 0.000 1.028 703 K CA 0.852 57.135 56.287 -0.006 0.000 1.045 703 K CB -0.295 32.203 32.500 -0.004 0.000 0.902 703 K HN 0.884 nan 8.250 nan 0.000 0.478 704 G N 2.631 111.425 108.800 -0.010 0.000 2.184 704 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 704 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 704 G C 0.408 175.300 174.900 -0.013 0.000 0.975 704 G CA 0.048 45.142 45.100 -0.011 0.000 0.642 704 G HN 0.956 nan 8.290 nan 0.000 0.536 705 G N -0.960 107.832 108.800 -0.012 0.000 2.599 705 G HA2 0.559 4.519 3.960 -0.000 0.000 0.264 705 G HA3 0.559 4.519 3.960 -0.000 0.000 0.264 705 G C 1.168 176.061 174.900 -0.012 0.000 1.200 705 G CA 0.122 45.215 45.100 -0.011 0.000 0.896 705 G HN 0.887 nan 8.290 nan 0.000 0.536 706 L N 1.362 122.581 121.223 -0.007 0.000 1.989 706 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 706 L C 3.003 179.869 176.870 -0.007 0.000 1.071 706 L CA 3.017 57.856 54.840 -0.001 0.000 0.749 706 L CB -0.872 41.196 42.059 0.015 0.000 0.890 706 L HN 0.589 nan 8.230 nan 0.000 0.431 707 A N -0.829 121.984 122.820 -0.012 0.000 1.892 707 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 707 A C 2.353 179.910 177.584 -0.046 0.000 1.188 707 A CA 2.083 54.104 52.037 -0.026 0.000 0.631 707 A CB -0.876 18.107 19.000 -0.029 0.000 0.822 707 A HN 0.680 nan 8.150 nan 0.000 0.447 708 E N -0.432 119.744 120.200 -0.040 0.000 2.072 708 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 708 E C 2.247 178.824 176.600 -0.037 0.000 0.985 708 E CA 0.984 57.356 56.400 -0.046 0.000 0.801 708 E CB -0.120 29.562 29.700 -0.030 0.000 0.750 708 E HN 0.602 nan 8.360 nan 0.000 0.452 709 R N -0.093 120.393 120.500 -0.023 0.000 2.120 709 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 709 R C 2.667 178.960 176.300 -0.012 0.000 1.123 709 R CA 1.783 57.874 56.100 -0.015 0.000 0.975 709 R CB -0.528 29.765 30.300 -0.011 0.000 0.866 709 R HN 0.374 nan 8.270 nan 0.000 0.446 710 T N -2.912 111.634 114.554 -0.013 0.000 2.867 710 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 710 T C 1.688 176.382 174.700 -0.009 0.000 1.057 710 T CA 1.074 63.172 62.100 -0.003 0.000 1.136 710 T CB -0.132 68.739 68.868 0.006 0.000 0.874 710 T HN 0.435 nan 8.240 nan 0.000 0.466 711 G N 1.002 109.776 108.800 -0.044 0.000 2.189 711 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.267 711 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.267 711 G C 0.856 175.705 174.900 -0.084 0.000 0.975 711 G CA 0.181 45.245 45.100 -0.060 0.000 0.644 711 G HN 1.322 nan 8.290 nan 0.000 0.537 712 A N -0.580 122.207 122.820 -0.055 0.000 2.348 712 A HA 0.670 4.990 4.320 -0.000 0.000 0.224 712 A C 0.654 178.263 177.584 0.042 0.000 1.227 712 A CA 0.431 52.510 52.037 0.071 0.000 0.885 712 A CB 0.266 19.349 19.000 0.137 0.000 0.933 712 A HN 0.459 nan 8.150 nan 0.000 0.506 713 I N 0.791 121.211 120.570 -0.250 0.000 2.436 713 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 713 I C -1.032 174.821 176.117 -0.439 0.000 1.010 713 I CA -0.533 60.668 61.300 -0.165 0.000 1.098 713 I CB 0.924 38.874 38.000 -0.083 0.000 1.266 713 I HN 0.217 nan 8.210 nan 0.000 0.434 714 H N 4.876 123.996 119.070 0.084 0.000 2.600 714 H HA 0.540 5.096 4.556 0.000 0.000 0.357 714 H C -0.081 175.275 175.328 0.045 0.000 1.106 714 H CA -0.705 55.379 56.048 0.060 0.000 1.193 714 H CB 1.966 31.767 29.762 0.065 0.000 1.594 714 H HN 0.396 nan 8.280 nan 0.000 0.526 715 I N 2.070 122.719 120.570 0.131 0.000 2.710 715 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 715 I C 1.351 177.520 176.117 0.087 0.000 1.181 715 I CA 1.508 62.857 61.300 0.082 0.000 1.430 715 I CB 0.395 38.429 38.000 0.057 0.000 1.367 715 I HN 1.088 nan 8.210 nan 0.000 0.577 716 G N 4.073 112.911 108.800 0.063 0.000 2.279 716 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 716 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 716 G C 0.089 175.022 174.900 0.055 0.000 1.015 716 G CA -0.387 44.745 45.100 0.053 0.000 0.621 716 G HN 0.573 nan 8.290 nan 0.000 0.506 717 D N 0.740 121.186 120.400 0.078 0.000 2.382 717 D HA 0.449 5.088 4.640 -0.000 0.000 0.240 717 D C 0.821 177.147 176.300 0.044 0.000 1.146 717 D CA 0.025 54.071 54.000 0.077 0.000 0.897 717 D CB 0.808 41.684 40.800 0.126 0.000 1.197 717 D HN 0.539 nan 8.370 nan 0.000 0.432 718 R N 1.415 121.933 120.500 0.030 0.000 2.428 718 R HA 0.450 4.790 4.340 -0.000 0.000 0.294 718 R C -0.514 175.778 176.300 -0.014 0.000 1.000 718 R CA -0.604 55.501 56.100 0.009 0.000 0.960 718 R CB 0.613 30.918 30.300 0.008 0.000 1.076 718 R HN 0.391 nan 8.270 nan 0.000 0.475 719 I N 6.480 127.037 120.570 -0.022 0.000 2.304 719 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 719 I C 0.899 176.991 176.117 -0.041 0.000 1.018 719 I CA -0.266 61.009 61.300 -0.042 0.000 1.260 719 I CB 1.499 39.477 38.000 -0.038 0.000 1.390 719 I HN 0.680 nan 8.210 nan 0.000 0.475 720 L N 5.937 127.129 121.223 -0.052 0.000 2.354 720 L HA 0.359 4.699 4.340 -0.000 0.000 0.212 720 L C 0.848 177.689 176.870 -0.049 0.000 1.091 720 L CA 0.321 55.133 54.840 -0.048 0.000 0.828 720 L CB -0.004 42.027 42.059 -0.046 0.000 0.973 720 L HN 0.717 nan 8.230 nan 0.000 0.461 721 A N -0.051 122.737 122.820 -0.054 0.000 2.604 721 A HA 0.717 5.037 4.320 -0.000 0.000 0.295 721 A C -1.372 176.180 177.584 -0.054 0.000 1.067 721 A CA -0.392 51.615 52.037 -0.049 0.000 0.683 721 A CB 1.394 20.367 19.000 -0.046 0.000 1.281 721 A HN 0.003 nan 8.150 nan 0.000 0.407 722 I N 1.519 122.060 120.570 -0.048 0.000 2.447 722 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 722 I C 0.283 176.369 176.117 -0.053 0.000 1.023 722 I CA -0.511 60.757 61.300 -0.053 0.000 1.083 722 I CB 1.690 39.658 38.000 -0.052 0.000 1.245 722 I HN 0.892 nan 8.210 nan 0.000 0.434 723 N N 4.227 122.895 118.700 -0.053 0.000 2.710 723 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 723 N C 0.346 175.831 175.510 -0.042 0.000 1.059 723 N CA 0.730 53.750 53.050 -0.050 0.000 0.720 723 N CB -0.404 38.049 38.487 -0.056 0.000 0.983 723 N HN 0.826 nan 8.380 nan 0.000 0.544 724 S N -2.669 113.007 115.700 -0.040 0.000 2.857 724 S HA -0.178 4.292 4.470 -0.000 0.000 0.268 724 S C 0.118 174.700 174.600 -0.030 0.000 1.297 724 S CA 1.128 59.308 58.200 -0.033 0.000 1.280 724 S CB -0.617 62.566 63.200 -0.028 0.000 1.562 724 S HN 0.539 nan 8.310 nan 0.000 0.661 725 S N 1.810 117.491 115.700 -0.031 0.000 2.475 725 S HA 0.520 4.990 4.470 -0.000 0.000 0.281 725 S C 0.115 174.699 174.600 -0.027 0.000 1.198 725 S CA -0.163 58.023 58.200 -0.024 0.000 1.063 725 S CB 1.627 64.816 63.200 -0.019 0.000 0.972 725 S HN 0.490 nan 8.310 nan 0.000 0.486 726 S N 2.923 118.607 115.700 -0.026 0.000 2.549 726 S HA 0.263 4.732 4.470 -0.000 0.000 0.279 726 S C 0.781 175.361 174.600 -0.034 0.000 1.321 726 S CA -0.619 57.560 58.200 -0.034 0.000 1.054 726 S CB 0.048 63.225 63.200 -0.038 0.000 0.899 726 S HN 0.676 nan 8.310 nan 0.000 0.497 727 L N 3.665 124.864 121.223 -0.040 0.000 2.629 727 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 727 L C 1.142 177.974 176.870 -0.063 0.000 1.151 727 L CA -0.049 54.768 54.840 -0.039 0.000 0.924 727 L CB -0.251 41.789 42.059 -0.032 0.000 1.137 727 L HN 0.632 nan 8.230 nan 0.000 0.457 728 K N 1.337 121.688 120.400 -0.081 0.000 2.436 728 K HA 0.114 4.434 4.320 -0.000 0.000 0.282 728 K C 1.113 177.616 176.600 -0.162 0.000 1.044 728 K CA 0.871 57.078 56.287 -0.134 0.000 1.028 728 K CB 0.218 32.642 32.500 -0.126 0.000 0.919 728 K HN 0.245 nan 8.250 nan 0.000 0.474 729 G N 3.270 111.923 108.800 -0.244 0.000 2.153 729 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 729 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 729 G C -0.383 174.477 174.900 -0.066 0.000 0.994 729 G CA 0.196 45.160 45.100 -0.226 0.000 0.698 729 G HN 0.533 nan 8.290 nan 0.000 0.521 730 K N 0.624 120.995 120.400 -0.049 0.000 2.207 730 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 730 K C -2.184 174.420 176.600 0.008 0.000 0.941 730 K CA -1.992 54.290 56.287 -0.008 0.000 0.825 730 K CB 2.633 35.129 32.500 -0.008 0.000 1.119 730 K HN 0.157 nan 8.250 nan 0.000 0.430 731 P HA 0.088 nan 4.420 nan 0.000 0.276 731 P C 0.894 178.207 177.300 0.023 0.000 1.261 731 P CA -0.589 62.527 63.100 0.027 0.000 0.800 731 P CB 0.857 32.574 31.700 0.028 0.000 1.066 732 L N 2.292 123.529 121.223 0.023 0.000 2.043 732 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 732 L C 2.489 179.375 176.870 0.026 0.000 1.075 732 L CA 2.860 57.712 54.840 0.021 0.000 0.752 732 L CB -1.587 40.483 42.059 0.019 0.000 0.891 732 L HN 0.504 nan 8.230 nan 0.000 0.432 733 S N -1.320 114.397 115.700 0.027 0.000 2.402 733 S HA -0.276 4.194 4.470 -0.000 0.000 0.233 733 S C 1.903 176.537 174.600 0.057 0.000 1.030 733 S CA 1.260 59.480 58.200 0.033 0.000 1.003 733 S CB -0.698 62.514 63.200 0.020 0.000 0.813 733 S HN 0.631 nan 8.310 nan 0.000 0.477 734 E N 2.328 122.559 120.200 0.053 0.000 2.072 734 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 734 E C 2.087 178.742 176.600 0.091 0.000 0.985 734 E CA 1.280 57.732 56.400 0.086 0.000 0.801 734 E CB -0.869 28.866 29.700 0.057 0.000 0.750 734 E HN 0.571 nan 8.360 nan 0.000 0.452 735 A N 0.637 123.484 122.820 0.044 0.000 1.902 735 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 735 A C 2.329 179.925 177.584 0.019 0.000 1.181 735 A CA 1.553 53.601 52.037 0.019 0.000 0.623 735 A CB -0.749 18.255 19.000 0.006 0.000 0.818 735 A HN 0.363 nan 8.150 nan 0.000 0.443 736 I N -1.190 119.403 120.570 0.039 0.000 2.163 736 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 736 I C 2.552 178.701 176.117 0.054 0.000 1.085 736 I CA 1.912 63.235 61.300 0.038 0.000 1.347 736 I CB -0.579 37.447 38.000 0.044 0.000 1.044 736 I HN 0.601 nan 8.210 nan 0.000 0.408 737 H N 1.613 120.679 119.070 -0.006 0.000 2.319 737 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 737 H C 2.093 177.416 175.328 -0.008 0.000 1.092 737 H CA 1.870 57.915 56.048 -0.006 0.000 1.302 737 H CB -0.358 29.401 29.762 -0.006 0.000 1.373 737 H HN 0.197 nan 8.280 nan 0.000 0.497 738 L N -0.312 120.770 121.223 -0.235 0.000 2.046 738 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 738 L C 2.673 179.434 176.870 -0.183 0.000 1.077 738 L CA 1.114 55.788 54.840 -0.277 0.000 0.747 738 L CB -0.472 41.515 42.059 -0.120 0.000 0.896 738 L HN 0.304 nan 8.230 nan 0.000 0.432 739 L N -0.710 120.451 121.223 -0.104 0.000 2.056 739 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 739 L C 2.684 179.512 176.870 -0.070 0.000 1.078 739 L CA 1.260 56.058 54.840 -0.070 0.000 0.749 739 L CB -0.449 41.587 42.059 -0.037 0.000 0.901 739 L HN 0.335 nan 8.230 nan 0.000 0.433 740 Q N -0.892 118.866 119.800 -0.070 0.000 2.224 740 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 740 Q C 1.693 177.651 176.000 -0.070 0.000 0.970 740 Q CA 0.985 56.760 55.803 -0.047 0.000 0.865 740 Q CB 0.049 28.781 28.738 -0.009 0.000 0.922 740 Q HN 0.450 nan 8.270 nan 0.000 0.445 741 M N -1.023 118.494 119.600 -0.139 0.000 2.371 741 M HA 0.216 4.696 4.480 -0.000 0.000 0.246 741 M C 1.598 177.833 176.300 -0.108 0.000 1.103 741 M CA 0.106 55.327 55.300 -0.132 0.000 1.010 741 M CB -0.162 32.306 32.600 -0.220 0.000 1.457 741 M HN 0.114 nan 8.290 nan 0.000 0.486 742 A N 0.826 123.587 122.820 -0.099 0.000 2.070 742 A HA 0.318 4.638 4.320 -0.000 0.000 0.220 742 A C 1.486 179.033 177.584 -0.062 0.000 1.159 742 A CA 1.469 53.459 52.037 -0.079 0.000 0.656 742 A CB -0.658 18.300 19.000 -0.070 0.000 0.800 742 A HN 0.577 nan 8.150 nan 0.000 0.453 743 G N -1.288 107.480 108.800 -0.054 0.000 2.568 743 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.222 743 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.222 743 G C 0.301 175.170 174.900 -0.052 0.000 1.321 743 G CA 0.147 45.217 45.100 -0.049 0.000 0.893 743 G HN 0.169 nan 8.290 nan 0.000 0.569 744 E N 0.110 120.269 120.200 -0.069 0.000 2.208 744 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 744 E C 1.222 177.752 176.600 -0.116 0.000 0.988 744 E CA 1.614 57.953 56.400 -0.101 0.000 0.828 744 E CB -0.138 29.469 29.700 -0.156 0.000 0.763 744 E HN 0.489 nan 8.360 nan 0.000 0.478 745 T N 1.580 116.076 114.554 -0.097 0.000 2.770 745 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 745 T C -0.258 174.407 174.700 -0.059 0.000 0.988 745 T CA -0.456 61.594 62.100 -0.084 0.000 0.957 745 T CB 2.215 71.031 68.868 -0.086 0.000 0.930 745 T HN -0.271 nan 8.240 nan 0.000 0.443 746 V N 4.029 123.915 119.914 -0.046 0.000 2.370 746 V HA 0.438 4.558 4.120 -0.000 0.000 0.283 746 V C 0.289 176.357 176.094 -0.043 0.000 1.023 746 V CA -0.673 61.601 62.300 -0.043 0.000 0.857 746 V CB 1.605 33.406 31.823 -0.036 0.000 0.985 746 V HN 0.936 nan 8.190 nan 0.000 0.443 747 T N 7.080 121.606 114.554 -0.048 0.000 2.756 747 T HA 0.624 4.973 4.350 -0.000 0.000 0.290 747 T C -0.355 174.307 174.700 -0.063 0.000 0.985 747 T CA -0.233 61.836 62.100 -0.051 0.000 0.955 747 T CB 0.534 69.374 68.868 -0.046 0.000 0.930 747 T HN 0.359 nan 8.240 nan 0.000 0.451 748 L N 3.404 124.578 121.223 -0.081 0.000 2.305 748 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 748 L C 0.276 177.055 176.870 -0.151 0.000 1.013 748 L CA -0.916 53.861 54.840 -0.104 0.000 0.819 748 L CB 1.630 43.625 42.059 -0.106 0.000 1.227 748 L HN 0.404 nan 8.230 nan 0.000 0.417 749 K N 4.622 124.944 120.400 -0.130 0.000 2.262 749 K HA 0.591 4.911 4.320 -0.000 0.000 0.282 749 K C -1.011 175.486 176.600 -0.173 0.000 1.066 749 K CA -0.327 55.872 56.287 -0.147 0.000 0.901 749 K CB 0.738 33.186 32.500 -0.087 0.000 1.089 749 K HN 0.521 nan 8.250 nan 0.000 0.476 750 I N 3.836 124.236 120.570 -0.284 0.000 2.474 750 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 750 I C -0.431 175.630 176.117 -0.094 0.000 1.005 750 I CA -0.924 60.230 61.300 -0.242 0.000 1.113 750 I CB 1.988 39.729 38.000 -0.432 0.000 1.289 750 I HN 0.489 nan 8.210 nan 0.000 0.436 751 K N 5.747 126.143 120.400 -0.007 0.000 2.235 751 K HA 0.357 4.677 4.320 -0.000 0.000 0.266 751 K C -0.658 175.993 176.600 0.086 0.000 0.980 751 K CA -0.811 55.506 56.287 0.050 0.000 0.849 751 K CB 1.006 33.520 32.500 0.022 0.000 1.098 751 K HN 0.343 nan 8.250 nan 0.000 0.445 752 K N 3.328 123.801 120.400 0.120 0.000 2.436 752 K HA -0.032 4.288 4.320 -0.000 0.000 0.275 752 K C 0.410 177.042 176.600 0.053 0.000 0.999 752 K CA 0.121 56.466 56.287 0.097 0.000 0.980 752 K CB 0.785 33.325 32.500 0.066 0.000 0.919 752 K HN 0.745 nan 8.250 nan 0.000 0.484 753 Q N 0.000 119.826 119.800 0.044 0.000 2.315 753 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 753 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 753 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 753 Q HN 0.000 nan 8.270 nan 0.000 0.481